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 1k9m_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.034 114.663 115.700 -0.004 0.000 2.496 2 S HA 0.270 4.740 4.470 -0.000 0.000 0.224 2 S C 0.730 175.327 174.600 -0.004 0.000 0.996 2 S CA 0.817 59.015 58.200 -0.004 0.000 0.927 2 S CB -0.255 62.942 63.200 -0.005 0.000 0.774 2 S HN 0.695 nan 8.310 nan 0.000 0.524 3 S N 0.372 116.069 115.700 -0.005 0.000 2.651 3 S HA 0.639 5.109 4.470 -0.000 0.000 0.279 3 S C -0.846 173.752 174.600 -0.004 0.000 1.148 3 S CA -0.944 57.253 58.200 -0.005 0.000 0.837 3 S CB 1.311 64.506 63.200 -0.009 0.000 1.138 3 S HN 0.124 nan 8.310 nan 0.000 0.478 4 N N -0.300 118.398 118.700 -0.002 0.000 2.571 4 N HA 0.368 5.108 4.740 -0.000 0.000 0.298 4 N C -0.027 175.486 175.510 0.005 0.000 1.671 4 N CA -0.079 52.973 53.050 0.004 0.000 0.900 4 N CB 0.555 39.047 38.487 0.009 0.000 1.365 4 N HN 0.919 nan 8.380 nan 0.000 0.493 5 G N 0.230 109.023 108.800 -0.011 0.000 2.504 5 G HA2 0.271 4.231 3.960 -0.000 0.000 0.288 5 G HA3 0.271 4.231 3.960 -0.000 0.000 0.288 5 G C -1.382 173.487 174.900 -0.053 0.000 1.182 5 G CA -1.126 43.958 45.100 -0.025 0.000 0.894 5 G HN 0.077 nan 8.290 nan 0.000 0.521 6 P HA -0.092 nan 4.420 nan 0.000 0.216 6 P C 1.637 178.777 177.300 -0.268 0.000 1.153 6 P CA 0.914 63.839 63.100 -0.292 0.000 0.858 6 P CB 0.132 31.614 31.700 -0.363 0.000 0.789 7 L N -1.141 119.981 121.223 -0.168 0.000 2.599 7 L HA 0.062 4.402 4.340 -0.000 0.000 0.230 7 L C 1.202 178.024 176.870 -0.080 0.000 1.141 7 L CA -0.012 54.752 54.840 -0.127 0.000 0.877 7 L CB -0.854 41.144 42.059 -0.103 0.000 1.009 7 L HN 0.072 nan 8.230 nan 0.000 0.447 8 E N 2.099 122.261 120.200 -0.063 0.000 2.417 8 E HA -0.016 4.334 4.350 -0.000 0.000 0.261 8 E C 0.903 177.485 176.600 -0.031 0.000 1.000 8 E CA 0.894 57.272 56.400 -0.037 0.000 0.919 8 E CB 0.707 30.393 29.700 -0.023 0.000 0.955 8 E HN 0.373 nan 8.360 nan 0.000 0.455 9 G N 3.915 112.700 108.800 -0.025 0.000 2.221 9 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 9 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 9 G C 0.607 175.493 174.900 -0.024 0.000 1.041 9 G CA 0.900 45.988 45.100 -0.020 0.000 0.807 9 G HN 0.720 nan 8.290 nan 0.000 0.502 10 T N -3.219 111.314 114.554 -0.034 0.000 3.044 10 T HA 0.321 4.671 4.350 -0.000 0.000 0.260 10 T C 1.780 176.461 174.700 -0.033 0.000 1.019 10 T CA 0.735 62.812 62.100 -0.039 0.000 0.921 10 T CB 0.330 69.159 68.868 -0.065 0.000 1.053 10 T HN 0.376 nan 8.240 nan 0.000 0.533 11 R N 1.520 122.004 120.500 -0.026 0.000 2.133 11 R HA -0.135 4.205 4.340 -0.000 0.000 0.245 11 R C 2.324 178.613 176.300 -0.017 0.000 1.137 11 R CA 2.369 58.456 56.100 -0.021 0.000 0.947 11 R CB -1.204 29.086 30.300 -0.016 0.000 0.865 11 R HN 0.526 nan 8.270 nan 0.000 0.437 12 G N 1.544 110.337 108.800 -0.013 0.000 2.524 12 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.215 12 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.215 12 G C 1.298 176.194 174.900 -0.007 0.000 1.239 12 G CA 1.257 46.353 45.100 -0.008 0.000 0.798 12 G HN 0.554 nan 8.290 nan 0.000 0.557 13 K N 0.254 120.650 120.400 -0.007 0.000 2.362 13 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 13 K C 1.474 178.066 176.600 -0.014 0.000 1.045 13 K CA 1.129 57.414 56.287 -0.003 0.000 0.936 13 K CB -0.271 32.231 32.500 0.003 0.000 0.747 13 K HN 0.386 nan 8.250 nan 0.000 0.467 14 L N 0.674 121.881 121.223 -0.027 0.000 3.066 14 L HA 0.298 4.638 4.340 -0.000 0.000 0.265 14 L C -0.051 176.805 176.870 -0.024 0.000 1.232 14 L CA -0.516 54.301 54.840 -0.038 0.000 1.031 14 L CB 0.303 42.324 42.059 -0.063 0.000 1.379 14 L HN 0.136 nan 8.230 nan 0.000 0.563 15 K N 0.772 121.164 120.400 -0.014 0.000 2.375 15 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 15 K C -0.828 175.772 176.600 -0.001 0.000 0.942 15 K CA -0.586 55.696 56.287 -0.008 0.000 0.806 15 K CB 2.180 34.674 32.500 -0.009 0.000 1.227 15 K HN 0.008 nan 8.250 nan 0.000 0.430 16 N N 1.804 120.504 118.700 0.001 0.000 2.508 16 N HA 0.154 4.893 4.740 -0.000 0.000 0.285 16 N C -1.084 174.428 175.510 0.003 0.000 1.144 16 N CA -0.679 52.374 53.050 0.005 0.000 0.978 16 N CB 1.051 39.542 38.487 0.007 0.000 1.180 16 N HN 0.283 nan 8.380 nan 0.000 0.484 17 K N 1.874 122.276 120.400 0.005 0.000 2.295 17 K HA 0.110 4.430 4.320 -0.000 0.000 0.270 17 K C -1.668 174.934 176.600 0.003 0.000 1.011 17 K CA -1.449 54.840 56.287 0.004 0.000 0.953 17 K CB 0.554 33.056 32.500 0.004 0.000 0.956 17 K HN 0.283 nan 8.250 nan 0.000 0.477 18 P HA -0.234 nan 4.420 nan 0.000 0.218 18 P C 0.443 177.744 177.300 0.002 0.000 1.152 18 P CA 1.570 64.671 63.100 0.002 0.000 0.857 18 P CB 0.224 31.925 31.700 0.001 0.000 0.787 19 R N -1.022 119.480 120.500 0.003 0.000 2.193 19 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 19 R C 0.935 177.238 176.300 0.005 0.000 1.055 19 R CA 0.891 56.993 56.100 0.004 0.000 0.995 19 R CB -0.235 30.067 30.300 0.004 0.000 0.893 19 R HN 0.275 nan 8.270 nan 0.000 0.459 20 D N 0.496 120.900 120.400 0.006 0.000 2.325 20 D HA -0.035 4.605 4.640 -0.000 0.000 0.225 20 D C 0.392 176.696 176.300 0.007 0.000 1.096 20 D CA 0.057 54.062 54.000 0.007 0.000 0.844 20 D CB 0.234 41.040 40.800 0.010 0.000 0.925 20 D HN 0.044 nan 8.370 nan 0.000 0.513 21 R N 1.278 121.781 120.500 0.005 0.000 2.694 21 R HA 0.320 4.660 4.340 -0.000 0.000 0.268 21 R C 0.452 176.754 176.300 0.004 0.000 1.061 21 R CA 0.796 56.898 56.100 0.004 0.000 1.133 21 R CB 0.421 30.722 30.300 0.003 0.000 1.020 21 R HN 0.197 nan 8.270 nan 0.000 0.475 22 G N 1.346 110.149 108.800 0.004 0.000 2.690 22 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 22 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 22 G C -0.696 174.206 174.900 0.004 0.000 1.277 22 G CA -0.389 44.713 45.100 0.004 0.000 0.799 22 G HN 0.676 nan 8.290 nan 0.000 0.613 23 T N 1.808 116.364 114.554 0.003 0.000 2.872 23 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 23 T C 1.170 175.871 174.700 0.002 0.000 1.036 23 T CA 1.090 63.192 62.100 0.002 0.000 1.136 23 T CB 0.263 69.132 68.868 0.002 0.000 1.052 23 T HN 0.974 nan 8.240 nan 0.000 0.512 24 S N 3.845 119.545 115.700 -0.000 0.000 2.652 24 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 24 S C -2.062 172.536 174.600 -0.002 0.000 1.243 24 S CA -1.216 56.983 58.200 -0.001 0.000 0.999 24 S CB 0.570 63.767 63.200 -0.005 0.000 0.973 24 S HN 0.514 nan 8.310 nan 0.000 0.544 25 P HA 0.222 nan 4.420 nan 0.000 0.268 25 P C -2.046 175.253 177.300 -0.001 0.000 1.205 25 P CA -1.035 62.065 63.100 0.001 0.000 0.771 25 P CB -0.013 31.689 31.700 0.003 0.000 0.858 26 P HA -0.123 nan 4.420 nan 0.000 0.222 26 P C 1.531 178.832 177.300 0.000 0.000 1.153 26 P CA 0.715 63.814 63.100 -0.001 0.000 0.798 26 P CB 0.143 31.843 31.700 -0.000 0.000 0.796 27 Q N 1.476 121.275 119.800 -0.001 0.000 2.096 27 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 27 Q C 2.195 178.192 176.000 -0.004 0.000 0.993 27 Q CA 2.105 57.905 55.803 -0.005 0.000 0.862 27 Q CB -0.561 28.174 28.738 -0.006 0.000 0.915 27 Q HN 0.265 nan 8.270 nan 0.000 0.416 28 R N -0.968 119.536 120.500 0.006 0.000 2.307 28 R HA 0.175 4.515 4.340 -0.000 0.000 0.199 28 R C 1.555 177.879 176.300 0.040 0.000 1.000 28 R CA 0.879 56.993 56.100 0.023 0.000 1.023 28 R CB -0.131 30.191 30.300 0.037 0.000 0.908 28 R HN 0.207 nan 8.270 nan 0.000 0.473 29 A N 0.913 123.747 122.820 0.022 0.000 2.178 29 A HA 0.174 4.494 4.320 -0.000 0.000 0.211 29 A C 1.686 179.305 177.584 0.058 0.000 1.157 29 A CA 0.182 52.237 52.037 0.030 0.000 0.780 29 A CB 0.443 19.444 19.000 0.002 0.000 0.828 29 A HN 0.165 nan 8.150 nan 0.000 0.476 30 V N -0.281 119.656 119.914 0.038 0.000 3.605 30 V HA 0.058 4.178 4.120 -0.000 0.000 0.284 30 V C 0.700 176.806 176.094 0.019 0.000 1.386 30 V CA 0.176 62.498 62.300 0.036 0.000 1.053 30 V CB -0.227 31.604 31.823 0.012 0.000 0.857 30 V HN 0.539 nan 8.190 nan 0.000 0.436 31 E N 2.088 122.273 120.200 -0.024 0.000 2.565 31 E HA -0.103 4.247 4.350 -0.000 0.000 0.268 31 E C -0.020 176.453 176.600 -0.213 0.000 1.000 31 E CA 0.768 57.056 56.400 -0.187 0.000 0.964 31 E CB 0.288 29.810 29.700 -0.296 0.000 0.955 31 E HN 0.346 nan 8.360 nan 0.000 0.459 32 E N 3.044 123.042 120.200 -0.337 0.000 2.187 32 E HA 0.310 4.660 4.350 -0.000 0.000 0.268 32 E C -0.850 175.518 176.600 -0.386 0.000 0.896 32 E CA -0.528 55.801 56.400 -0.118 0.000 0.766 32 E CB 0.883 30.575 29.700 -0.012 0.000 1.142 32 E HN 0.339 nan 8.360 nan 0.000 0.408 33 F N 0.893 120.911 119.950 0.114 0.000 2.522 33 F HA 0.321 4.848 4.527 -0.000 0.000 0.324 33 F C 0.689 176.552 175.800 0.105 0.000 1.077 33 F CA -0.888 57.075 58.000 -0.063 0.000 0.944 33 F CB 1.499 40.235 39.000 -0.439 0.000 1.175 33 F HN 0.114 nan 8.300 nan 0.000 0.468 34 D N 0.737 121.274 120.400 0.229 0.000 2.217 34 D HA 0.167 4.807 4.640 -0.000 0.000 0.248 34 D C -0.971 175.408 176.300 0.132 0.000 1.008 34 D CA -0.439 53.658 54.000 0.161 0.000 0.914 34 D CB 1.268 42.122 40.800 0.091 0.000 1.182 34 D HN 0.386 nan 8.370 nan 0.000 0.451 35 D N 0.190 120.655 120.400 0.109 0.000 2.472 35 D HA 0.318 4.958 4.640 -0.000 0.000 0.248 35 D C 1.487 177.809 176.300 0.038 0.000 1.174 35 D CA 0.714 54.757 54.000 0.071 0.000 0.883 35 D CB 0.778 41.612 40.800 0.056 0.000 1.149 35 D HN 0.688 nan 8.370 nan 0.000 0.488 36 G N 2.441 111.249 108.800 0.014 0.000 2.278 36 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.210 36 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.210 36 G C 0.263 175.153 174.900 -0.017 0.000 1.000 36 G CA -0.459 44.638 45.100 -0.004 0.000 0.635 36 G HN 0.506 nan 8.290 nan 0.000 0.495 37 E N 1.356 121.553 120.200 -0.006 0.000 2.392 37 E HA 0.347 4.697 4.350 -0.000 0.000 0.264 37 E C -0.012 176.533 176.600 -0.091 0.000 1.024 37 E CA -0.039 56.350 56.400 -0.017 0.000 0.903 37 E CB 0.558 30.291 29.700 0.055 0.000 0.963 37 E HN 0.035 nan 8.360 nan 0.000 0.432 38 K N 1.895 122.229 120.400 -0.110 0.000 2.234 38 K HA 0.290 4.610 4.320 -0.000 0.000 0.282 38 K C -0.441 175.993 176.600 -0.276 0.000 1.039 38 K CA -0.421 55.754 56.287 -0.185 0.000 0.928 38 K CB 1.256 33.652 32.500 -0.173 0.000 1.039 38 K HN 0.373 nan 8.250 nan 0.000 0.470 39 V N -0.212 119.490 119.914 -0.353 0.000 2.760 39 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 39 V C -0.674 175.216 176.094 -0.340 0.000 1.077 39 V CA -1.092 60.956 62.300 -0.419 0.000 0.910 39 V CB 1.379 32.841 31.823 -0.602 0.000 1.008 39 V HN 0.751 nan 8.190 nan 0.000 0.424 40 H N 3.974 122.977 119.070 -0.110 0.000 2.580 40 H HA 0.645 5.201 4.556 -0.000 0.000 0.322 40 H C -0.728 174.575 175.328 -0.043 0.000 1.082 40 H CA -0.370 55.642 56.048 -0.060 0.000 1.383 40 H CB 1.514 31.270 29.762 -0.009 0.000 1.450 40 H HN 0.540 nan 8.280 nan 0.000 0.505 41 L N 3.734 125.003 121.223 0.077 0.000 2.275 41 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 41 L C -0.172 176.889 176.870 0.318 0.000 1.046 41 L CA -0.210 54.683 54.840 0.089 0.000 0.805 41 L CB 0.759 42.602 42.059 -0.361 0.000 1.193 41 L HN 0.535 nan 8.230 nan 0.000 0.426 42 K N 4.071 124.750 120.400 0.465 0.000 2.651 42 K HA 0.465 4.785 4.320 -0.000 0.000 0.259 42 K C -1.126 175.653 176.600 0.298 0.000 1.017 42 K CA -0.267 56.233 56.287 0.357 0.000 0.897 42 K CB 0.714 33.334 32.500 0.201 0.000 1.262 42 K HN 0.429 nan 8.250 nan 0.000 0.460 43 I N 2.520 123.142 120.570 0.086 0.000 2.692 43 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 43 I C 0.325 176.532 176.117 0.150 0.000 1.159 43 I CA 0.154 61.404 61.300 -0.083 0.000 1.423 43 I CB 0.555 38.295 38.000 -0.434 0.000 1.380 43 I HN 0.615 nan 8.210 nan 0.000 0.580 44 D N 8.198 128.819 120.400 0.367 0.000 2.317 44 D HA 0.210 4.850 4.640 -0.000 0.000 0.234 44 D C -1.765 174.608 176.300 0.121 0.000 1.112 44 D CA -2.107 51.996 54.000 0.172 0.000 0.840 44 D CB 1.910 42.757 40.800 0.079 0.000 1.078 44 D HN 0.160 nan 8.370 nan 0.000 0.486 45 P HA -0.110 nan 4.420 nan 0.000 0.216 45 P C 1.126 178.443 177.300 0.027 0.000 1.150 45 P CA 1.000 64.112 63.100 0.021 0.000 0.843 45 P CB 0.366 32.072 31.700 0.009 0.000 0.787 46 S N -1.363 114.356 115.700 0.032 0.000 2.453 46 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 46 S C 0.897 175.515 174.600 0.029 0.000 1.005 46 S CA 0.550 58.763 58.200 0.022 0.000 0.949 46 S CB -0.366 62.842 63.200 0.014 0.000 0.774 46 S HN -0.058 nan 8.310 nan 0.000 0.510 47 V N 3.598 123.544 119.914 0.054 0.000 2.304 47 V HA 0.198 4.318 4.120 -0.000 0.000 0.269 47 V C -1.732 174.440 176.094 0.130 0.000 1.036 47 V CA -1.627 60.708 62.300 0.058 0.000 0.840 47 V CB 0.879 32.677 31.823 -0.041 0.000 1.036 47 V HN 0.127 nan 8.190 nan 0.000 0.466 48 P HA -0.109 nan 4.420 nan 0.000 0.214 48 P C 0.525 177.868 177.300 0.072 0.000 1.163 48 P CA 1.255 64.385 63.100 0.051 0.000 0.889 48 P CB 0.173 31.889 31.700 0.027 0.000 0.790 49 N N -1.319 117.440 118.700 0.099 0.000 2.364 49 N HA 0.226 4.966 4.740 -0.000 0.000 0.264 49 N C 1.302 176.943 175.510 0.218 0.000 1.263 49 N CA 0.715 53.831 53.050 0.111 0.000 0.959 49 N CB -0.565 37.969 38.487 0.078 0.000 1.204 49 N HN 0.156 nan 8.380 nan 0.000 0.550 50 G N -0.193 108.707 108.800 0.167 0.000 2.233 50 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.270 50 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.270 50 G C 0.225 175.260 174.900 0.226 0.000 1.011 50 G CA 0.435 45.675 45.100 0.233 0.000 0.762 50 G HN 0.520 nan 8.290 nan 0.000 0.511 51 R N -0.944 119.541 120.500 -0.024 0.000 2.583 51 R HA 0.648 4.988 4.340 -0.000 0.000 0.268 51 R C 0.560 176.787 176.300 -0.123 0.000 1.101 51 R CA 0.279 56.150 56.100 -0.381 0.000 1.180 51 R CB 0.333 30.373 30.300 -0.434 0.000 1.128 51 R HN 0.445 nan 8.270 nan 0.000 0.568 52 F N -2.529 117.386 119.950 -0.057 0.000 2.654 52 F HA 0.330 4.857 4.527 -0.000 0.000 0.334 52 F C 0.013 175.882 175.800 0.115 0.000 1.078 52 F CA -1.463 56.597 58.000 0.100 0.000 0.986 52 F CB 0.309 39.415 39.000 0.176 0.000 1.362 52 F HN 0.292 nan 8.300 nan 0.000 0.498 53 H N 2.567 121.893 119.070 0.426 0.000 3.026 53 H HA 0.197 4.753 4.556 -0.000 0.000 0.289 53 H C -1.959 173.394 175.328 0.042 0.000 1.022 53 H CA -1.799 54.309 56.048 0.101 0.000 1.477 53 H CB 1.334 31.073 29.762 -0.039 0.000 1.510 53 H HN 0.313 nan 8.280 nan 0.000 0.535 54 P HA -0.218 nan 4.420 nan 0.000 0.219 54 P C 1.321 178.687 177.300 0.109 0.000 1.147 54 P CA 1.469 64.587 63.100 0.030 0.000 0.821 54 P CB 0.074 31.703 31.700 -0.118 0.000 0.771 55 R N -2.235 118.317 120.500 0.088 0.000 2.237 55 R HA -0.043 4.297 4.340 -0.000 0.000 0.219 55 R C 1.209 177.383 176.300 -0.210 0.000 1.080 55 R CA 0.891 56.869 56.100 -0.205 0.000 0.995 55 R CB -0.381 29.578 30.300 -0.568 0.000 0.875 55 R HN 0.270 nan 8.270 nan 0.000 0.462 56 F N 0.203 120.280 119.950 0.212 0.000 2.776 56 F HA 0.131 4.658 4.527 0.000 0.000 0.300 56 F C 0.443 176.285 175.800 0.071 0.000 1.116 56 F CA -1.014 57.012 58.000 0.043 0.000 1.375 56 F CB -0.374 38.534 39.000 -0.154 0.000 1.109 56 F HN -0.222 nan 8.300 nan 0.000 0.585 57 D N 0.212 120.879 120.400 0.446 0.000 2.586 57 D HA 0.322 4.962 4.640 -0.000 0.000 0.234 57 D C 1.334 177.751 176.300 0.195 0.000 1.132 57 D CA 1.857 56.088 54.000 0.385 0.000 0.860 57 D CB 0.427 41.383 40.800 0.261 0.000 1.159 57 D HN 0.443 nan 8.370 nan 0.000 0.490 58 G N 2.369 111.261 108.800 0.153 0.000 2.213 58 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 58 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 58 G C 0.383 175.326 174.900 0.071 0.000 0.992 58 G CA -0.298 44.856 45.100 0.090 0.000 0.632 58 G HN 0.509 nan 8.290 nan 0.000 0.511 59 Q N 0.654 120.484 119.800 0.050 0.000 2.354 59 Q HA 0.546 4.886 4.340 -0.000 0.000 0.244 59 Q C -0.357 175.641 176.000 -0.004 0.000 0.969 59 Q CA 0.638 56.442 55.803 0.002 0.000 0.885 59 Q CB 1.125 29.821 28.738 -0.070 0.000 1.241 59 Q HN 0.227 nan 8.270 nan 0.000 0.461 60 T N 1.500 116.044 114.554 -0.017 0.000 2.963 60 T HA 0.512 4.862 4.350 -0.000 0.000 0.328 60 T C -0.043 174.587 174.700 -0.117 0.000 1.048 60 T CA -0.551 61.525 62.100 -0.041 0.000 1.033 60 T CB 1.014 69.906 68.868 0.039 0.000 1.010 60 T HN 0.648 nan 8.240 nan 0.000 0.469 61 G N 1.355 110.052 108.800 -0.172 0.000 2.671 61 G HA2 0.645 4.605 3.960 -0.000 0.000 0.275 61 G HA3 0.645 4.605 3.960 -0.000 0.000 0.275 61 G C -0.759 174.036 174.900 -0.174 0.000 1.368 61 G CA -0.621 44.375 45.100 -0.173 0.000 1.044 61 G HN 0.482 nan 8.290 nan 0.000 0.543 62 T N 0.656 115.122 114.554 -0.147 0.000 2.809 62 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 62 T C 0.123 174.758 174.700 -0.108 0.000 1.015 62 T CA -0.244 61.783 62.100 -0.121 0.000 0.954 62 T CB 1.357 70.174 68.868 -0.085 0.000 0.950 62 T HN 0.340 nan 8.240 nan 0.000 0.450 63 V N 4.241 124.082 119.914 -0.121 0.000 2.720 63 V HA 0.065 4.185 4.120 -0.000 0.000 0.307 63 V C 0.584 176.679 176.094 0.001 0.000 1.071 63 V CA 0.582 62.844 62.300 -0.064 0.000 1.199 63 V CB 0.189 31.975 31.823 -0.062 0.000 0.900 63 V HN 0.811 nan 8.190 nan 0.000 0.494 64 E N 3.881 124.100 120.200 0.032 0.000 3.284 64 E HA 0.449 4.799 4.350 -0.000 0.000 0.277 64 E C 0.213 176.842 176.600 0.048 0.000 1.218 64 E CA 0.422 56.839 56.400 0.029 0.000 0.925 64 E CB 1.221 30.919 29.700 -0.003 0.000 1.409 64 E HN 1.074 nan 8.360 nan 0.000 0.388 65 G N 2.300 111.148 108.800 0.080 0.000 2.707 65 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 65 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 65 G C -0.542 174.399 174.900 0.067 0.000 1.315 65 G CA -0.355 44.780 45.100 0.059 0.000 0.832 65 G HN 0.355 nan 8.290 nan 0.000 0.573 66 K N -1.231 119.168 120.400 -0.003 0.000 2.495 66 K HA 0.824 5.144 4.320 -0.000 0.000 0.268 66 K C -0.641 175.923 176.600 -0.059 0.000 1.008 66 K CA -1.101 55.143 56.287 -0.071 0.000 0.882 66 K CB 2.107 34.434 32.500 -0.289 0.000 1.443 66 K HN 0.686 nan 8.250 nan 0.000 0.447 67 Q N 0.503 120.265 119.800 -0.062 0.000 2.397 67 Q HA 0.401 4.740 4.340 -0.000 0.000 0.260 67 Q C -0.119 175.855 176.000 -0.044 0.000 1.002 67 Q CA 0.321 56.103 55.803 -0.034 0.000 0.716 67 Q CB 1.296 30.031 28.738 -0.005 0.000 1.258 67 Q HN 0.977 nan 8.270 nan 0.000 0.477 68 G N 3.188 111.960 108.800 -0.048 0.000 2.528 68 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.262 68 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.262 68 G C 0.131 174.983 174.900 -0.082 0.000 1.200 68 G CA 0.210 45.284 45.100 -0.044 0.000 0.951 68 G HN 0.685 nan 8.290 nan 0.000 0.566 69 D N 1.540 121.901 120.400 -0.066 0.000 2.323 69 D HA 0.374 5.013 4.640 -0.000 0.000 0.209 69 D C 1.597 177.813 176.300 -0.140 0.000 0.973 69 D CA 1.073 55.014 54.000 -0.099 0.000 0.874 69 D CB -0.176 40.605 40.800 -0.033 0.000 0.930 69 D HN 0.859 nan 8.370 nan 0.000 0.521 70 A N 0.353 123.134 122.820 -0.065 0.000 2.425 70 A HA 0.299 4.618 4.320 -0.000 0.000 0.249 70 A C -0.523 177.024 177.584 -0.062 0.000 1.084 70 A CA -0.141 51.903 52.037 0.012 0.000 0.781 70 A CB 0.132 19.172 19.000 0.066 0.000 1.019 70 A HN -0.018 nan 8.150 nan 0.000 0.490 71 Y N 0.566 120.908 120.300 0.071 0.000 2.354 71 Y HA 0.404 4.954 4.550 -0.000 0.000 0.322 71 Y C 0.741 176.650 175.900 0.015 0.000 1.253 71 Y CA 0.068 58.194 58.100 0.043 0.000 1.272 71 Y CB 1.376 39.854 38.460 0.029 0.000 1.255 71 Y HN 0.515 nan 8.280 nan 0.000 0.500 72 K N 1.890 122.389 120.400 0.166 0.000 2.425 72 K HA 0.506 4.826 4.320 -0.000 0.000 0.259 72 K C -1.610 175.007 176.600 0.028 0.000 0.978 72 K CA -0.513 55.814 56.287 0.066 0.000 0.883 72 K CB 1.445 33.966 32.500 0.035 0.000 1.110 72 K HN 0.311 nan 8.250 nan 0.000 0.436 73 V N 3.003 122.896 119.914 -0.034 0.000 2.398 73 V HA 0.179 4.299 4.120 -0.000 0.000 0.286 73 V C -0.296 175.714 176.094 -0.139 0.000 1.026 73 V CA -0.958 61.279 62.300 -0.105 0.000 0.868 73 V CB 1.638 33.359 31.823 -0.171 0.000 0.982 73 V HN 0.637 nan 8.190 nan 0.000 0.443 74 D N 5.036 125.360 120.400 -0.127 0.000 2.249 74 D HA 0.592 5.232 4.640 -0.000 0.000 0.246 74 D C -0.046 176.154 176.300 -0.166 0.000 1.114 74 D CA 0.164 54.083 54.000 -0.135 0.000 0.854 74 D CB 1.939 42.682 40.800 -0.095 0.000 1.132 74 D HN 0.584 nan 8.370 nan 0.000 0.461 75 I N -2.127 118.319 120.570 -0.207 0.000 3.322 75 I HA 0.674 4.844 4.170 -0.000 0.000 0.313 75 I C -0.961 175.053 176.117 -0.172 0.000 1.129 75 I CA -1.165 60.009 61.300 -0.209 0.000 0.963 75 I CB 2.079 39.894 38.000 -0.308 0.000 1.273 75 I HN -0.064 nan 8.210 nan 0.000 0.473 76 V N 1.829 121.665 119.914 -0.131 0.000 2.419 76 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 76 V C -1.150 174.909 176.094 -0.059 0.000 1.017 76 V CA -0.205 62.042 62.300 -0.087 0.000 0.844 76 V CB 1.188 32.977 31.823 -0.057 0.000 1.011 76 V HN 0.734 nan 8.190 nan 0.000 0.429 77 D N 4.156 124.528 120.400 -0.046 0.000 2.393 77 D HA 0.493 5.133 4.640 -0.000 0.000 0.232 77 D C 1.042 177.357 176.300 0.025 0.000 1.192 77 D CA 1.693 55.710 54.000 0.029 0.000 0.882 77 D CB 1.085 41.941 40.800 0.093 0.000 1.038 77 D HN 0.791 nan 8.370 nan 0.000 0.499 78 G N 3.960 112.774 108.800 0.024 0.000 2.675 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.312 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.312 78 G C 0.922 175.823 174.900 0.002 0.000 1.186 78 G CA 0.410 45.519 45.100 0.014 0.000 0.965 78 G HN 0.858 nan 8.290 nan 0.000 0.548 79 G N 0.454 109.254 108.800 -0.000 0.000 3.228 79 G HA2 0.494 4.454 3.960 -0.000 0.000 0.245 79 G HA3 0.494 4.454 3.960 -0.000 0.000 0.245 79 G C 0.440 175.333 174.900 -0.012 0.000 1.051 79 G CA 1.132 46.228 45.100 -0.007 0.000 0.809 79 G HN 0.690 nan 8.290 nan 0.000 0.531 80 K N 0.989 121.382 120.400 -0.011 0.000 2.123 80 K HA 0.397 4.717 4.320 -0.000 0.000 0.259 80 K C -0.745 175.832 176.600 -0.038 0.000 0.960 80 K CA -0.521 55.755 56.287 -0.018 0.000 0.872 80 K CB 1.392 33.887 32.500 -0.009 0.000 1.079 80 K HN 0.043 nan 8.250 nan 0.000 0.440 81 E N 2.778 122.952 120.200 -0.044 0.000 2.259 81 E HA 0.165 4.515 4.350 -0.000 0.000 0.281 81 E C -1.166 175.385 176.600 -0.082 0.000 1.027 81 E CA -0.202 56.160 56.400 -0.064 0.000 0.838 81 E CB 0.976 30.646 29.700 -0.050 0.000 1.066 81 E HN 0.329 nan 8.360 nan 0.000 0.401 82 K N 1.846 122.169 120.400 -0.129 0.000 2.508 82 K HA 0.382 4.701 4.320 -0.000 0.000 0.260 82 K C -1.284 175.203 176.600 -0.188 0.000 0.949 82 K CA -0.814 55.376 56.287 -0.162 0.000 0.834 82 K CB 2.359 34.714 32.500 -0.242 0.000 1.365 82 K HN 0.320 nan 8.250 nan 0.000 0.437 83 T N 2.339 116.804 114.554 -0.148 0.000 2.779 83 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 83 T C -0.175 174.444 174.700 -0.136 0.000 0.987 83 T CA -0.526 61.498 62.100 -0.126 0.000 0.966 83 T CB 0.373 69.201 68.868 -0.066 0.000 0.933 83 T HN 0.306 nan 8.240 nan 0.000 0.442 84 I N 3.928 124.403 120.570 -0.159 0.000 2.404 84 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 84 I C -0.264 175.848 176.117 -0.007 0.000 0.992 84 I CA -1.079 60.151 61.300 -0.116 0.000 1.149 84 I CB 1.555 39.399 38.000 -0.260 0.000 1.315 84 I HN 0.350 nan 8.210 nan 0.000 0.446 85 I N 7.186 127.797 120.570 0.068 0.000 2.322 85 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 85 I C -0.104 176.119 176.117 0.178 0.000 1.060 85 I CA -0.094 61.269 61.300 0.105 0.000 1.309 85 I CB 0.855 38.911 38.000 0.095 0.000 1.415 85 I HN 0.241 nan 8.210 nan 0.000 0.492 86 V N 6.828 126.865 119.914 0.205 0.000 2.851 86 V HA 0.528 4.648 4.120 -0.000 0.000 0.307 86 V C 0.110 176.400 176.094 0.327 0.000 1.129 86 V CA -0.394 62.087 62.300 0.301 0.000 0.932 86 V CB 2.504 34.548 31.823 0.368 0.000 1.024 86 V HN 0.891 nan 8.190 nan 0.000 0.426 87 T N 3.703 118.466 114.554 0.349 0.000 2.882 87 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 87 T C 1.421 176.306 174.700 0.309 0.000 1.014 87 T CA 0.222 62.516 62.100 0.323 0.000 1.049 87 T CB 1.562 70.562 68.868 0.221 0.000 1.001 87 T HN 1.552 nan 8.240 nan 0.000 0.525 88 A N 1.603 124.639 122.820 0.360 0.000 1.986 88 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 88 A C 2.650 180.334 177.584 0.166 0.000 1.171 88 A CA 1.977 54.222 52.037 0.347 0.000 0.640 88 A CB -1.592 17.653 19.000 0.408 0.000 0.811 88 A HN 1.365 nan 8.150 nan 0.000 0.451 89 A N -1.330 121.496 122.820 0.010 0.000 2.084 89 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 89 A C 1.618 179.031 177.584 -0.286 0.000 1.161 89 A CA 1.619 53.540 52.037 -0.194 0.000 0.653 89 A CB -0.694 18.082 19.000 -0.373 0.000 0.802 89 A HN 0.698 nan 8.150 nan 0.000 0.457 90 H N -1.720 117.436 119.070 0.143 0.000 2.528 90 H HA 0.493 5.049 4.556 -0.000 0.000 0.282 90 H C -0.389 175.055 175.328 0.193 0.000 1.097 90 H CA -0.087 56.060 56.048 0.165 0.000 1.121 90 H CB -0.070 29.803 29.762 0.184 0.000 1.590 90 H HN 0.320 nan 8.280 nan 0.000 0.553 91 L N 0.859 122.191 121.223 0.182 0.000 2.333 91 L HA 0.606 4.946 4.340 -0.000 0.000 0.263 91 L C -0.161 176.775 176.870 0.110 0.000 1.014 91 L CA -1.070 53.794 54.840 0.040 0.000 0.820 91 L CB 2.230 44.113 42.059 -0.295 0.000 1.352 91 L HN -0.106 nan 8.230 nan 0.000 0.421 92 R N 1.024 121.565 120.500 0.069 0.000 2.668 92 R HA 0.448 4.788 4.340 -0.000 0.000 0.272 92 R C -1.116 175.266 176.300 0.138 0.000 1.019 92 R CA -0.946 55.269 56.100 0.191 0.000 0.894 92 R CB 2.291 32.721 30.300 0.218 0.000 1.228 92 R HN 0.575 nan 8.270 nan 0.000 0.460 93 R N 1.519 122.161 120.500 0.236 0.000 2.442 93 R HA 0.054 4.394 4.340 -0.000 0.000 0.291 93 R C 0.345 176.661 176.300 0.026 0.000 1.069 93 R CA -0.054 56.133 56.100 0.144 0.000 1.022 93 R CB 0.833 31.235 30.300 0.170 0.000 0.976 93 R HN 0.488 nan 8.270 nan 0.000 0.443 94 Q N 2.711 122.407 119.800 -0.174 0.000 2.373 94 Q HA 0.008 4.348 4.340 -0.000 0.000 0.255 94 Q C -0.628 175.380 176.000 0.013 0.000 0.980 94 Q CA 0.023 55.699 55.803 -0.212 0.000 0.882 94 Q CB 0.683 29.181 28.738 -0.401 0.000 1.249 94 Q HN 0.521 nan 8.270 nan 0.000 0.438 95 E N 0.000 120.265 120.200 0.108 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.444 56.400 0.073 0.000 0.976 95 E CB 0.000 29.721 29.700 0.035 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440