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 1brn_1_L DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.061 176.094 -0.056 0.000 1.182 3 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 3 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 4 I N 7.139 127.673 120.570 -0.060 0.000 2.468 4 I HA 0.604 4.778 4.170 0.007 0.000 0.284 4 I C -0.766 175.370 176.117 0.031 0.000 1.038 4 I CA -0.193 61.100 61.300 -0.013 0.000 1.083 4 I CB 1.834 39.826 38.000 -0.013 0.000 1.223 4 I HN 0.906 nan 8.210 nan 0.000 0.443 5 N N 3.836 122.549 118.700 0.021 0.000 2.286 5 N HA 0.032 4.776 4.740 0.007 0.000 0.245 5 N C -0.372 175.124 175.510 -0.023 0.000 1.363 5 N CA -0.259 52.817 53.050 0.045 0.000 0.822 5 N CB 0.247 38.716 38.487 -0.030 0.000 1.345 5 N HN 0.549 nan 8.380 nan 0.000 0.494 6 T N -3.125 111.420 114.554 -0.015 0.000 2.927 6 T HA 0.475 4.829 4.350 0.007 0.000 0.281 6 T C 1.001 175.690 174.700 -0.019 0.000 0.998 6 T CA -0.572 61.501 62.100 -0.045 0.000 1.019 6 T CB 0.709 69.597 68.868 0.034 0.000 1.061 6 T HN -0.136 nan 8.240 nan 0.000 0.518 7 F N 0.855 120.848 119.950 0.072 0.000 2.043 7 F HA -0.087 4.443 4.527 0.005 0.000 0.297 7 F C 2.467 178.307 175.800 0.067 0.000 1.121 7 F CA 1.819 59.861 58.000 0.071 0.000 1.199 7 F CB -0.561 38.475 39.000 0.059 0.000 0.968 7 F HN 0.615 nan 8.300 nan 0.000 0.478 8 D N -0.334 120.219 120.400 0.256 0.000 2.117 8 D HA -0.114 4.530 4.640 0.007 0.000 0.198 8 D C 2.497 178.875 176.300 0.130 0.000 0.982 8 D CA 1.488 55.583 54.000 0.160 0.000 0.828 8 D CB -0.874 39.997 40.800 0.118 0.000 0.967 8 D HN 0.371 nan 8.370 nan 0.000 0.464 9 G N 1.016 109.887 108.800 0.120 0.000 2.446 9 G HA2 -0.215 3.749 3.960 0.007 0.000 0.217 9 G HA3 -0.215 3.749 3.960 0.007 0.000 0.217 9 G C 1.889 176.873 174.900 0.140 0.000 1.168 9 G CA 0.763 45.931 45.100 0.113 0.000 0.771 9 G HN 0.221 nan 8.290 nan 0.000 0.551 10 V N 1.419 121.406 119.914 0.121 0.000 2.453 10 V HA -0.033 4.091 4.120 0.007 0.000 0.247 10 V C 3.298 179.467 176.094 0.125 0.000 1.048 10 V CA 1.796 64.160 62.300 0.106 0.000 1.049 10 V CB -0.710 31.138 31.823 0.041 0.000 0.672 10 V HN 0.477 nan 8.190 nan 0.000 0.457 11 A N 0.019 122.922 122.820 0.139 0.000 1.908 11 A HA -0.258 4.066 4.320 0.007 0.000 0.218 11 A C 1.999 179.644 177.584 0.102 0.000 1.181 11 A CA 2.113 54.230 52.037 0.133 0.000 0.627 11 A CB -0.589 18.497 19.000 0.145 0.000 0.818 11 A HN 0.527 nan 8.150 nan 0.000 0.445 12 D N -1.808 118.652 120.400 0.100 0.000 2.097 12 D HA -0.135 4.509 4.640 0.007 0.000 0.197 12 D C 1.716 178.039 176.300 0.037 0.000 0.984 12 D CA 1.437 55.469 54.000 0.053 0.000 0.826 12 D CB -0.478 40.357 40.800 0.058 0.000 0.973 12 D HN 0.579 nan 8.370 nan 0.000 0.460 13 Y N 1.320 121.630 120.300 0.018 0.000 2.145 13 Y HA -0.164 4.395 4.550 0.015 0.000 0.286 13 Y C 2.295 178.207 175.900 0.019 0.000 1.145 13 Y CA 1.312 59.453 58.100 0.069 0.000 1.148 13 Y CB -0.337 38.191 38.460 0.114 0.000 0.981 13 Y HN -0.090 nan 8.280 nan 0.000 0.507 14 L N -0.308 121.014 121.223 0.166 0.000 2.046 14 L HA -0.285 4.060 4.340 0.007 0.000 0.208 14 L C 2.599 179.425 176.870 -0.074 0.000 1.077 14 L CA 1.371 56.239 54.840 0.047 0.000 0.747 14 L CB -0.606 41.479 42.059 0.042 0.000 0.896 14 L HN 0.285 nan 8.230 nan 0.000 0.432 15 Q N -0.622 119.151 119.800 -0.046 0.000 2.084 15 Q HA -0.158 4.187 4.340 0.007 0.000 0.202 15 Q C 2.217 178.055 176.000 -0.271 0.000 0.978 15 Q CA 2.115 57.870 55.803 -0.081 0.000 0.844 15 Q CB -0.526 28.188 28.738 -0.041 0.000 0.898 15 Q HN 0.524 nan 8.270 nan 0.000 0.426 16 T N 0.032 114.334 114.554 -0.419 0.000 2.732 16 T HA -0.101 4.253 4.350 0.007 0.000 0.261 16 T C 1.205 175.346 174.700 -0.932 0.000 1.040 16 T CA 1.281 62.932 62.100 -0.748 0.000 1.145 16 T CB -0.231 68.026 68.868 -1.020 0.000 0.866 16 T HN 0.271 nan 8.240 nan 0.000 0.427 17 Y N -0.375 119.606 120.300 -0.533 0.000 2.444 17 Y HA 0.342 4.901 4.550 0.016 0.000 0.249 17 Y C 0.735 176.420 175.900 -0.358 0.000 1.134 17 Y CA -0.907 56.896 58.100 -0.495 0.000 1.261 17 Y CB -0.556 37.529 38.460 -0.624 0.000 1.143 17 Y HN 0.411 nan 8.280 nan 0.000 0.523 18 H N 0.708 119.464 119.070 -0.523 0.000 2.791 18 H HA -0.191 4.357 4.556 -0.014 0.000 0.302 18 H C -0.097 175.118 175.328 -0.188 0.000 1.198 18 H CA 0.792 56.281 56.048 -0.931 0.000 1.145 18 H CB -1.133 28.054 29.762 -0.958 0.000 1.385 18 H HN 0.436 nan 8.280 nan 0.000 0.409 19 K N -0.643 119.830 120.400 0.122 0.000 2.607 19 K HA 0.515 4.839 4.320 0.007 0.000 0.287 19 K C -1.135 175.607 176.600 0.237 0.000 0.996 19 K CA -1.039 55.390 56.287 0.237 0.000 0.876 19 K CB 1.691 34.328 32.500 0.227 0.000 1.496 19 K HN -0.004 nan 8.250 nan 0.000 0.415 20 L N 1.909 123.202 121.223 0.115 0.000 2.418 20 L HA 0.410 4.754 4.340 0.007 0.000 0.265 20 L C -1.869 174.992 176.870 -0.015 0.000 1.143 20 L CA -1.994 52.822 54.840 -0.040 0.000 0.809 20 L CB 0.786 42.725 42.059 -0.199 0.000 1.124 20 L HN 0.588 nan 8.230 nan 0.000 0.456 21 P HA 0.055 nan 4.420 nan 0.000 0.272 21 P C 0.198 177.436 177.300 -0.104 0.000 1.240 21 P CA 0.121 62.849 63.100 -0.620 0.000 0.791 21 P CB 0.345 31.497 31.700 -0.914 0.000 0.978 22 D N 1.170 121.500 120.400 -0.116 0.000 2.271 22 D HA -0.203 4.441 4.640 0.007 0.000 0.207 22 D C 1.158 177.434 176.300 -0.040 0.000 0.983 22 D CA 1.462 55.438 54.000 -0.040 0.000 0.878 22 D CB -0.889 39.880 40.800 -0.051 0.000 0.920 22 D HN 0.581 nan 8.370 nan 0.000 0.479 23 N N -1.057 117.592 118.700 -0.085 0.000 2.449 23 N HA 0.026 4.770 4.740 0.007 0.000 0.191 23 N C -0.797 174.511 175.510 -0.337 0.000 1.161 23 N CA -0.063 52.870 53.050 -0.195 0.000 0.863 23 N CB -0.230 38.105 38.487 -0.254 0.000 0.980 23 N HN 0.488 nan 8.380 nan 0.000 0.458 24 Y N 1.326 121.583 120.300 -0.072 0.000 2.360 24 Y HA 0.521 5.077 4.550 0.010 0.000 0.337 24 Y C 0.602 176.476 175.900 -0.043 0.000 1.039 24 Y CA -1.087 56.979 58.100 -0.057 0.000 1.109 24 Y CB 1.439 39.879 38.460 -0.033 0.000 1.201 24 Y HN -0.022 nan 8.280 nan 0.000 0.458 25 I N -0.584 120.027 120.570 0.067 0.000 2.730 25 I HA 0.674 4.848 4.170 0.007 0.000 0.298 25 I C -0.084 176.051 176.117 0.030 0.000 1.089 25 I CA -1.090 60.229 61.300 0.032 0.000 1.041 25 I CB 2.195 40.178 38.000 -0.027 0.000 1.235 25 I HN 0.561 nan 8.210 nan 0.000 0.423 26 T N 0.611 115.192 114.554 0.045 0.000 2.766 26 T HA 0.287 4.642 4.350 0.007 0.000 0.295 26 T C 0.815 175.523 174.700 0.013 0.000 1.024 26 T CA -0.336 61.792 62.100 0.047 0.000 1.018 26 T CB 1.198 70.105 68.868 0.066 0.000 1.002 26 T HN 0.800 nan 8.240 nan 0.000 0.532 27 K N 0.079 120.504 120.400 0.042 0.000 2.057 27 K HA -0.114 4.211 4.320 0.007 0.000 0.207 27 K C 2.691 179.392 176.600 0.169 0.000 1.049 27 K CA 1.437 57.784 56.287 0.099 0.000 0.931 27 K CB -0.531 32.086 32.500 0.196 0.000 0.714 27 K HN 0.635 nan 8.250 nan 0.000 0.440 28 S N 1.043 116.817 115.700 0.123 0.000 2.370 28 S HA -0.186 4.288 4.470 0.007 0.000 0.226 28 S C 1.712 176.371 174.600 0.099 0.000 1.033 28 S CA 1.454 59.720 58.200 0.110 0.000 1.011 28 S CB -0.071 63.177 63.200 0.079 0.000 0.852 28 S HN 0.272 nan 8.310 nan 0.000 0.457 29 E N 0.666 120.911 120.200 0.074 0.000 2.072 29 E HA -0.040 4.315 4.350 0.007 0.000 0.191 29 E C 2.463 179.103 176.600 0.065 0.000 0.985 29 E CA 0.998 57.432 56.400 0.056 0.000 0.801 29 E CB -0.339 29.383 29.700 0.037 0.000 0.750 29 E HN 0.626 nan 8.360 nan 0.000 0.452 30 A N 1.255 124.110 122.820 0.058 0.000 1.902 30 A HA -0.275 4.049 4.320 0.007 0.000 0.217 30 A C 2.066 179.810 177.584 0.266 0.000 1.181 30 A CA 1.546 53.628 52.037 0.075 0.000 0.623 30 A CB -0.510 18.397 19.000 -0.155 0.000 0.818 30 A HN 0.174 nan 8.150 nan 0.000 0.443 31 Q N -0.764 119.231 119.800 0.326 0.000 2.124 31 Q HA -0.091 4.253 4.340 0.007 0.000 0.202 31 Q C 2.339 178.424 176.000 0.141 0.000 0.977 31 Q CA 1.343 57.304 55.803 0.263 0.000 0.850 31 Q CB -0.379 28.481 28.738 0.203 0.000 0.901 31 Q HN 0.701 nan 8.270 nan 0.000 0.429 32 A N 0.529 123.417 122.820 0.113 0.000 1.969 32 A HA -0.106 4.219 4.320 0.007 0.000 0.218 32 A C 1.859 179.483 177.584 0.068 0.000 1.169 32 A CA 0.915 52.996 52.037 0.073 0.000 0.635 32 A CB -0.379 18.656 19.000 0.059 0.000 0.810 32 A HN 0.303 nan 8.150 nan 0.000 0.445 33 L N -1.639 119.635 121.223 0.084 0.000 2.554 33 L HA 0.167 4.511 4.340 0.007 0.000 0.226 33 L C 1.610 178.528 176.870 0.082 0.000 1.137 33 L CA 0.652 55.535 54.840 0.071 0.000 0.863 33 L CB -0.118 41.978 42.059 0.062 0.000 0.985 33 L HN 0.599 nan 8.230 nan 0.000 0.451 34 G N -1.259 107.601 108.800 0.101 0.000 2.168 34 G HA2 -0.270 3.694 3.960 0.007 0.000 0.197 34 G HA3 -0.270 3.694 3.960 0.007 0.000 0.197 34 G C -0.244 174.725 174.900 0.115 0.000 0.997 34 G CA -0.421 44.727 45.100 0.080 0.000 0.658 34 G HN 0.277 nan 8.290 nan 0.000 0.513 35 W N 2.086 123.373 121.300 -0.021 0.000 2.253 35 W HA 0.505 5.171 4.660 0.009 0.000 0.322 35 W C 0.347 176.850 176.519 -0.027 0.000 1.342 35 W CA -0.224 57.100 57.345 -0.034 0.000 1.218 35 W CB 0.960 30.395 29.460 -0.042 0.000 1.205 35 W HN 0.734 nan 8.180 nan 0.000 0.551 36 V N 5.467 124.996 119.914 -0.642 0.000 2.380 36 V HA 0.677 4.802 4.120 0.007 0.000 0.286 36 V C 0.793 176.341 176.094 -0.909 0.000 1.015 36 V CA -0.487 61.380 62.300 -0.722 0.000 0.834 36 V CB 0.176 31.809 31.823 -0.317 0.000 1.009 36 V HN 0.979 nan 8.190 nan 0.000 0.428 37 A N 4.570 126.671 122.820 -1.200 0.000 1.881 37 A HA -0.209 4.115 4.320 0.007 0.000 0.219 37 A C 2.354 179.863 177.584 -0.125 0.000 1.215 37 A CA 3.055 54.724 52.037 -0.614 0.000 0.648 37 A CB -1.110 17.648 19.000 -0.404 0.000 0.832 37 A HN 1.846 nan 8.150 nan 0.000 0.455 38 S N -1.222 114.434 115.700 -0.075 0.000 2.500 38 S HA -0.086 4.389 4.470 0.007 0.000 0.239 38 S C 1.414 176.136 174.600 0.203 0.000 0.989 38 S CA 1.431 59.713 58.200 0.136 0.000 0.951 38 S CB -0.257 62.970 63.200 0.044 0.000 0.759 38 S HN 0.451 nan 8.310 nan 0.000 0.523 39 K N 0.153 120.530 120.400 -0.038 0.000 2.354 39 K HA 0.461 4.785 4.320 0.007 0.000 0.194 39 K C 1.339 177.719 176.600 -0.366 0.000 1.038 39 K CA 0.313 56.560 56.287 -0.066 0.000 1.052 39 K CB -0.468 31.982 32.500 -0.083 0.000 0.861 39 K HN 0.803 nan 8.250 nan 0.000 0.535 40 G N 3.667 112.004 108.800 -0.772 0.000 2.341 40 G HA2 -0.325 3.639 3.960 0.007 0.000 0.292 40 G HA3 -0.325 3.639 3.960 0.007 0.000 0.292 40 G C 0.389 175.077 174.900 -0.354 0.000 1.021 40 G CA 0.682 45.108 45.100 -1.124 0.000 0.905 40 G HN 0.593 nan 8.290 nan 0.000 0.508 41 N N -0.486 118.165 118.700 -0.081 0.000 2.268 41 N HA 0.184 4.929 4.740 0.007 0.000 0.204 41 N C 1.723 177.333 175.510 0.167 0.000 1.124 41 N CA 0.252 53.328 53.050 0.043 0.000 0.838 41 N CB 0.097 38.598 38.487 0.024 0.000 0.994 41 N HN 0.384 nan 8.380 nan 0.000 0.489 42 L N 1.279 122.653 121.223 0.252 0.000 1.997 42 L HA -0.107 4.238 4.340 0.007 0.000 0.216 42 L C 2.247 179.163 176.870 0.078 0.000 1.074 42 L CA 2.096 56.989 54.840 0.088 0.000 0.763 42 L CB -1.055 40.855 42.059 -0.248 0.000 0.890 42 L HN 0.304 nan 8.230 nan 0.000 0.434 43 A N -0.952 121.948 122.820 0.133 0.000 2.125 43 A HA -0.199 4.125 4.320 0.007 0.000 0.219 43 A C 1.968 179.574 177.584 0.037 0.000 1.156 43 A CA 1.697 53.781 52.037 0.079 0.000 0.671 43 A CB -1.149 17.874 19.000 0.038 0.000 0.794 43 A HN 0.723 nan 8.150 nan 0.000 0.459 44 D N -1.793 118.634 120.400 0.045 0.000 2.277 44 D HA -0.040 4.605 4.640 0.007 0.000 0.209 44 D C 1.750 178.071 176.300 0.034 0.000 0.970 44 D CA 1.061 55.079 54.000 0.030 0.000 0.874 44 D CB -0.980 39.836 40.800 0.027 0.000 0.982 44 D HN 0.681 nan 8.370 nan 0.000 0.504 45 V N -2.655 117.291 119.914 0.053 0.000 2.878 45 V HA 0.575 4.699 4.120 0.007 0.000 0.250 45 V C 1.323 177.436 176.094 0.031 0.000 1.075 45 V CA 0.699 63.031 62.300 0.053 0.000 1.096 45 V CB -0.371 31.508 31.823 0.094 0.000 0.724 45 V HN 0.630 nan 8.190 nan 0.000 0.467 46 A N 1.014 123.843 122.820 0.015 0.000 3.127 46 A HA 0.734 5.059 4.320 0.007 0.000 0.319 46 A C -2.937 174.636 177.584 -0.018 0.000 1.104 46 A CA -1.281 50.748 52.037 -0.013 0.000 0.802 46 A CB 0.156 19.129 19.000 -0.045 0.000 1.193 46 A HN 0.359 nan 8.150 nan 0.000 0.479 47 P HA 0.258 nan 4.420 nan 0.000 0.261 47 P C 1.205 178.484 177.300 -0.035 0.000 1.183 47 P CA 2.126 65.215 63.100 -0.018 0.000 0.761 47 P CB 0.722 32.412 31.700 -0.017 0.000 0.785 48 G N 1.516 110.292 108.800 -0.040 0.000 2.155 48 G HA2 -0.227 3.738 3.960 0.007 0.000 0.257 48 G HA3 -0.227 3.738 3.960 0.007 0.000 0.257 48 G C 0.127 174.970 174.900 -0.096 0.000 0.983 48 G CA -0.023 45.038 45.100 -0.064 0.000 0.676 48 G HN 0.472 nan 8.290 nan 0.000 0.528 49 K N 0.272 120.618 120.400 -0.089 0.000 2.118 49 K HA 0.783 5.107 4.320 0.007 0.000 0.254 49 K C -0.133 176.354 176.600 -0.188 0.000 0.961 49 K CA -0.443 55.747 56.287 -0.162 0.000 0.876 49 K CB 1.823 34.240 32.500 -0.138 0.000 1.077 49 K HN 0.120 nan 8.250 nan 0.000 0.440 50 S N 1.092 116.569 115.700 -0.371 0.000 2.570 50 S HA 0.509 4.984 4.470 0.007 0.000 0.286 50 S C -0.186 174.215 174.600 -0.330 0.000 1.099 50 S CA -0.826 57.126 58.200 -0.412 0.000 0.913 50 S CB 1.207 64.088 63.200 -0.531 0.000 1.085 50 S HN 0.308 nan 8.310 nan 0.000 0.480 51 I N 2.459 122.843 120.570 -0.310 0.000 2.496 51 I HA 0.562 4.736 4.170 0.007 0.000 0.285 51 I C 0.898 177.098 176.117 0.138 0.000 1.080 51 I CA 0.469 61.659 61.300 -0.183 0.000 1.404 51 I CB 0.070 37.860 38.000 -0.349 0.000 1.403 51 I HN 0.820 nan 8.210 nan 0.000 0.539 52 G N 2.499 111.425 108.800 0.211 0.000 2.579 52 G HA2 0.508 4.472 3.960 0.007 0.000 0.292 52 G HA3 0.508 4.472 3.960 0.007 0.000 0.292 52 G C -0.025 174.977 174.900 0.170 0.000 1.484 52 G CA 0.120 45.364 45.100 0.240 0.000 0.813 52 G HN 0.953 nan 8.290 nan 0.000 0.515 53 G N -0.149 108.758 108.800 0.179 0.000 2.179 53 G HA2 -0.154 3.810 3.960 0.007 0.000 0.220 53 G HA3 -0.154 3.810 3.960 0.007 0.000 0.220 53 G C 0.116 175.085 174.900 0.115 0.000 0.990 53 G CA 0.713 45.928 45.100 0.191 0.000 0.646 53 G HN 1.059 nan 8.290 nan 0.000 0.517 54 D N 0.319 120.779 120.400 0.100 0.000 2.329 54 D HA 0.499 5.144 4.640 0.007 0.000 0.246 54 D C 1.205 177.535 176.300 0.050 0.000 1.111 54 D CA -0.753 53.291 54.000 0.073 0.000 0.941 54 D CB 0.367 41.221 40.800 0.090 0.000 1.169 54 D HN 0.064 nan 8.370 nan 0.000 0.441 55 I N 2.624 123.213 120.570 0.031 0.000 2.648 55 I HA 0.036 4.210 4.170 0.007 0.000 0.284 55 I C -0.090 176.063 176.117 0.059 0.000 1.153 55 I CA 0.128 61.440 61.300 0.021 0.000 1.426 55 I CB -0.026 37.968 38.000 -0.010 0.000 1.381 55 I HN 0.398 nan 8.210 nan 0.000 0.571 56 F N 5.594 125.497 119.950 -0.078 0.000 2.402 56 F HA 0.224 4.755 4.527 0.007 0.000 0.355 56 F C 1.234 176.969 175.800 -0.109 0.000 1.123 56 F CA -0.176 57.742 58.000 -0.137 0.000 1.021 56 F CB 1.594 40.504 39.000 -0.149 0.000 1.160 56 F HN 0.501 nan 8.300 nan 0.000 0.451 57 S N 4.166 119.465 115.700 -0.669 0.000 2.522 57 S HA -0.101 4.374 4.470 0.007 0.000 0.227 57 S C 1.069 175.334 174.600 -0.559 0.000 0.986 57 S CA 1.129 59.047 58.200 -0.470 0.000 0.929 57 S CB -0.646 62.336 63.200 -0.364 0.000 0.769 57 S HN 0.863 nan 8.310 nan 0.000 0.529 58 N N 0.871 118.925 118.700 -1.076 0.000 2.721 58 N HA -0.186 4.559 4.740 0.007 0.000 0.249 58 N C 0.564 175.861 175.510 -0.354 0.000 1.072 58 N CA 0.790 53.481 53.050 -0.598 0.000 0.710 58 N CB -1.382 36.914 38.487 -0.318 0.000 0.993 58 N HN 0.552 nan 8.380 nan 0.000 0.547 59 R N -0.279 119.994 120.500 -0.377 0.000 2.127 59 R HA -0.159 4.185 4.340 0.007 0.000 0.238 59 R C 1.024 177.245 176.300 -0.132 0.000 1.134 59 R CA 1.807 57.779 56.100 -0.213 0.000 0.975 59 R CB -0.074 30.105 30.300 -0.201 0.000 0.865 59 R HN 0.442 nan 8.270 nan 0.000 0.447 60 E N -0.736 119.401 120.200 -0.106 0.000 2.358 60 E HA 0.052 4.406 4.350 0.007 0.000 0.195 60 E C 1.084 177.663 176.600 -0.036 0.000 1.010 60 E CA 0.731 57.111 56.400 -0.034 0.000 0.856 60 E CB 0.136 29.857 29.700 0.035 0.000 0.795 60 E HN 0.454 nan 8.360 nan 0.000 0.504 61 G N -0.192 108.560 108.800 -0.080 0.000 2.176 61 G HA2 -0.407 3.558 3.960 0.007 0.000 0.252 61 G HA3 -0.407 3.558 3.960 0.007 0.000 0.252 61 G C 1.126 175.969 174.900 -0.094 0.000 1.024 61 G CA 0.837 45.883 45.100 -0.089 0.000 0.755 61 G HN 0.518 nan 8.290 nan 0.000 0.507 62 K N -0.890 119.458 120.400 -0.086 0.000 2.288 62 K HA 0.603 4.927 4.320 0.007 0.000 0.201 62 K C 1.220 177.624 176.600 -0.325 0.000 1.048 62 K CA 1.385 57.633 56.287 -0.064 0.000 0.956 62 K CB 0.063 32.696 32.500 0.221 0.000 0.746 62 K HN 0.663 nan 8.250 nan 0.000 0.461 63 L N 0.564 121.435 121.223 -0.586 0.000 2.344 63 L HA 0.376 4.720 4.340 0.007 0.000 0.272 63 L C -2.472 174.153 176.870 -0.408 0.000 1.035 63 L CA -2.616 51.686 54.840 -0.896 0.000 0.807 63 L CB 1.877 42.889 42.059 -1.746 0.000 1.237 63 L HN -0.031 nan 8.230 nan 0.000 0.442 64 P HA 0.051 nan 4.420 nan 0.000 0.263 64 P C -0.375 177.042 177.300 0.195 0.000 1.195 64 P CA 0.056 63.194 63.100 0.064 0.000 0.762 64 P CB 0.471 32.281 31.700 0.183 0.000 0.799 65 G N 1.349 110.215 108.800 0.110 0.000 2.432 65 G HA2 0.751 4.715 3.960 0.007 0.000 0.331 65 G HA3 0.751 4.715 3.960 0.007 0.000 0.331 65 G C -1.203 173.739 174.900 0.070 0.000 1.170 65 G CA -0.409 44.768 45.100 0.127 0.000 0.943 65 G HN 0.590 nan 8.290 nan 0.000 0.483 66 K N 0.023 120.450 120.400 0.046 0.000 2.569 66 K HA 0.718 5.042 4.320 0.007 0.000 0.259 66 K C -0.079 176.511 176.600 -0.016 0.000 0.932 66 K CA -0.174 56.117 56.287 0.007 0.000 0.833 66 K CB 1.217 33.714 32.500 -0.006 0.000 1.340 66 K HN 1.422 nan 8.250 nan 0.000 0.429 67 S N 0.397 116.086 115.700 -0.017 0.000 2.593 67 S HA 0.397 4.871 4.470 0.007 0.000 0.300 67 S C 1.636 176.210 174.600 -0.043 0.000 1.267 67 S CA 2.489 60.674 58.200 -0.025 0.000 1.065 67 S CB -0.575 62.613 63.200 -0.020 0.000 0.807 67 S HN 2.478 nan 8.310 nan 0.000 0.499 68 G N 3.799 112.569 108.800 -0.050 0.000 2.184 68 G HA2 -0.296 3.668 3.960 0.007 0.000 0.264 68 G HA3 -0.296 3.668 3.960 0.007 0.000 0.264 68 G C 0.105 174.938 174.900 -0.111 0.000 0.975 68 G CA 0.575 45.633 45.100 -0.069 0.000 0.642 68 G HN 0.950 nan 8.290 nan 0.000 0.536 69 R N 0.614 121.038 120.500 -0.127 0.000 2.297 69 R HA 0.567 4.912 4.340 0.007 0.000 0.308 69 R C -0.798 175.353 176.300 -0.249 0.000 1.029 69 R CA 0.004 55.962 56.100 -0.236 0.000 0.929 69 R CB 0.738 30.881 30.300 -0.262 0.000 1.046 69 R HN 0.057 nan 8.270 nan 0.000 0.461 70 T N 4.316 118.662 114.554 -0.347 0.000 2.855 70 T HA 0.364 4.718 4.350 0.007 0.000 0.281 70 T C -1.342 173.093 174.700 -0.442 0.000 1.007 70 T CA -0.238 61.699 62.100 -0.271 0.000 1.009 70 T CB 0.588 69.333 68.868 -0.204 0.000 0.983 70 T HN 0.519 nan 8.240 nan 0.000 0.455 71 W N 2.123 123.312 121.300 -0.184 0.000 2.606 71 W HA 0.670 5.340 4.660 0.017 0.000 0.332 71 W C 0.434 176.804 176.519 -0.248 0.000 1.052 71 W CA -0.857 56.363 57.345 -0.208 0.000 1.223 71 W CB 1.333 30.768 29.460 -0.041 0.000 1.383 71 W HN 0.335 nan 8.180 nan 0.000 0.524 72 R N 1.358 121.713 120.500 -0.241 0.000 2.837 72 R HA 0.536 4.880 4.340 0.007 0.000 0.271 72 R C -0.996 175.122 176.300 -0.302 0.000 0.993 72 R CA -1.100 54.769 56.100 -0.384 0.000 0.931 72 R CB 2.362 32.217 30.300 -0.741 0.000 1.206 72 R HN 0.505 nan 8.270 nan 0.000 0.474 73 E N 0.318 120.506 120.200 -0.020 0.000 2.369 73 E HA 0.793 5.147 4.350 0.007 0.000 0.270 73 E C -1.683 175.057 176.600 0.233 0.000 0.909 73 E CA -1.103 55.392 56.400 0.158 0.000 0.775 73 E CB 2.102 31.942 29.700 0.232 0.000 1.270 73 E HN 0.609 nan 8.360 nan 0.000 0.445 74 A N 1.467 124.432 122.820 0.241 0.000 2.520 74 A HA 0.581 4.906 4.320 0.007 0.000 0.298 74 A C -1.388 176.296 177.584 0.167 0.000 1.051 74 A CA -1.016 51.119 52.037 0.164 0.000 0.690 74 A CB 1.063 20.030 19.000 -0.055 0.000 1.281 74 A HN 0.605 nan 8.150 nan 0.000 0.402 75 D N 1.071 121.599 120.400 0.213 0.000 2.414 75 D HA 0.426 5.070 4.640 0.007 0.000 0.242 75 D C 0.023 176.416 176.300 0.154 0.000 1.129 75 D CA 0.757 54.845 54.000 0.147 0.000 0.885 75 D CB 0.516 41.354 40.800 0.063 0.000 1.198 75 D HN 0.301 nan 8.370 nan 0.000 0.437 76 I N 1.373 121.938 120.570 -0.009 0.000 2.689 76 I HA 0.193 4.368 4.170 0.007 0.000 0.299 76 I C 0.661 176.694 176.117 -0.140 0.000 1.059 76 I CA -0.633 60.554 61.300 -0.188 0.000 1.055 76 I CB 1.540 39.118 38.000 -0.703 0.000 1.243 76 I HN 0.573 nan 8.210 nan 0.000 0.425 77 N N 1.724 120.347 118.700 -0.130 0.000 2.753 77 N HA -0.298 4.446 4.740 0.007 0.000 0.251 77 N C -0.425 175.081 175.510 -0.007 0.000 1.097 77 N CA 0.612 53.619 53.050 -0.071 0.000 0.786 77 N CB -1.152 37.291 38.487 -0.072 0.000 1.137 77 N HN 0.564 nan 8.380 nan 0.000 0.566 78 Y N 0.367 120.616 120.300 -0.084 0.000 2.335 78 Y HA 0.461 5.016 4.550 0.007 0.000 0.331 78 Y C 1.291 177.137 175.900 -0.089 0.000 1.094 78 Y CA 1.376 59.431 58.100 -0.074 0.000 1.253 78 Y CB 1.017 39.424 38.460 -0.089 0.000 1.203 78 Y HN 0.186 nan 8.280 nan 0.000 0.508 79 T N 1.689 115.720 114.554 -0.872 0.000 3.280 79 T HA 0.369 4.723 4.350 0.007 0.000 0.256 79 T C 0.176 174.344 174.700 -0.886 0.000 0.995 79 T CA 0.603 62.330 62.100 -0.622 0.000 1.144 79 T CB -0.258 68.416 68.868 -0.323 0.000 1.140 79 T HN 0.581 nan 8.240 nan 0.000 0.423 80 S N -1.300 113.834 115.700 -0.943 0.000 2.625 80 S HA 0.685 5.159 4.470 0.007 0.000 0.271 80 S C 0.466 174.938 174.600 -0.214 0.000 1.161 80 S CA 0.282 58.159 58.200 -0.539 0.000 0.820 80 S CB 1.339 64.408 63.200 -0.219 0.000 1.137 80 S HN 2.109 nan 8.310 nan 0.000 0.470 81 G N 0.521 109.334 108.800 0.022 0.000 2.593 81 G HA2 -0.082 3.883 3.960 0.007 0.000 0.237 81 G HA3 -0.082 3.883 3.960 0.007 0.000 0.237 81 G C -0.593 174.412 174.900 0.175 0.000 1.312 81 G CA -0.257 44.897 45.100 0.090 0.000 0.896 81 G HN 1.064 nan 8.290 nan 0.000 0.574 82 F N 1.628 121.710 119.950 0.221 0.000 2.496 82 F HA 0.479 5.010 4.527 0.007 0.000 0.344 82 F C 1.831 177.801 175.800 0.283 0.000 1.155 82 F CA 0.239 58.377 58.000 0.230 0.000 1.302 82 F CB 0.496 39.581 39.000 0.142 0.000 1.159 82 F HN 0.465 nan 8.300 nan 0.000 0.595 83 R N 1.553 122.285 120.500 0.387 0.000 2.641 83 R HA 0.134 4.478 4.340 0.007 0.000 0.269 83 R C 0.134 176.586 176.300 0.252 0.000 1.074 83 R CA -0.566 55.700 56.100 0.277 0.000 1.133 83 R CB 0.321 30.700 30.300 0.131 0.000 1.029 83 R HN 0.712 nan 8.270 nan 0.000 0.488 84 N N -0.934 117.899 118.700 0.222 0.000 2.531 84 N HA 0.020 4.764 4.740 0.007 0.000 0.301 84 N C 0.236 175.822 175.510 0.127 0.000 1.310 84 N CA -0.640 52.503 53.050 0.154 0.000 0.949 84 N CB 0.217 38.785 38.487 0.136 0.000 1.111 84 N HN 0.354 nan 8.380 nan 0.000 0.565 85 S N -2.089 113.668 115.700 0.095 0.000 2.540 85 S HA 0.165 4.640 4.470 0.007 0.000 0.218 85 S C -0.897 173.724 174.600 0.034 0.000 0.977 85 S CA -0.513 57.737 58.200 0.084 0.000 0.918 85 S CB -0.586 62.649 63.200 0.059 0.000 0.806 85 S HN 0.471 nan 8.310 nan 0.000 0.496 86 D N 2.818 123.257 120.400 0.064 0.000 2.280 86 D HA 0.404 5.049 4.640 0.007 0.000 0.243 86 D C 0.002 176.325 176.300 0.037 0.000 1.129 86 D CA 0.053 54.115 54.000 0.104 0.000 0.848 86 D CB 0.790 41.628 40.800 0.063 0.000 1.107 86 D HN 0.191 nan 8.370 nan 0.000 0.471 87 R N 1.689 122.251 120.500 0.102 0.000 2.698 87 R HA 0.526 4.870 4.340 0.007 0.000 0.275 87 R C -0.651 175.830 176.300 0.301 0.000 1.001 87 R CA -0.849 55.307 56.100 0.095 0.000 0.896 87 R CB 2.182 32.442 30.300 -0.067 0.000 1.218 87 R HN 0.439 nan 8.270 nan 0.000 0.462 88 I N 2.322 123.058 120.570 0.277 0.000 2.412 88 I HA 0.379 4.553 4.170 0.007 0.000 0.296 88 I C -0.948 175.380 176.117 0.352 0.000 0.987 88 I CA -0.847 60.674 61.300 0.368 0.000 1.180 88 I CB 0.974 39.161 38.000 0.312 0.000 1.340 88 I HN 0.258 nan 8.210 nan 0.000 0.455 89 L N 8.208 129.655 121.223 0.373 0.000 2.341 89 L HA 0.490 4.834 4.340 0.007 0.000 0.278 89 L C -1.226 175.985 176.870 0.569 0.000 1.005 89 L CA -0.732 54.300 54.840 0.321 0.000 0.818 89 L CB 1.420 43.486 42.059 0.011 0.000 1.259 89 L HN 0.627 nan 8.230 nan 0.000 0.418 90 Y N 0.143 120.656 120.300 0.355 0.000 2.504 90 Y HA 0.677 5.229 4.550 0.004 0.000 0.344 90 Y C -0.143 175.645 175.900 -0.187 0.000 1.023 90 Y CA -1.310 56.893 58.100 0.172 0.000 1.020 90 Y CB 1.190 39.721 38.460 0.119 0.000 1.282 90 Y HN 0.550 nan 8.280 nan 0.000 0.454 91 S N 0.391 115.718 115.700 -0.621 0.000 2.713 91 S HA 0.356 4.831 4.470 0.007 0.000 0.283 91 S C 0.789 174.751 174.600 -1.064 0.000 1.161 91 S CA -0.166 57.318 58.200 -1.194 0.000 0.999 91 S CB 1.258 63.425 63.200 -1.722 0.000 1.039 91 S HN 0.990 nan 8.310 nan 0.000 0.548 92 S N 0.173 115.310 115.700 -0.938 0.000 2.442 92 S HA -0.137 4.337 4.470 0.007 0.000 0.236 92 S C 0.768 174.766 174.600 -1.004 0.000 1.007 92 S CA 1.068 58.740 58.200 -0.879 0.000 0.965 92 S CB -0.824 62.079 63.200 -0.495 0.000 0.773 92 S HN 0.906 nan 8.310 nan 0.000 0.504 93 D N -0.832 119.100 120.400 -0.780 0.000 2.427 93 D HA 0.072 4.716 4.640 0.007 0.000 0.224 93 D C -0.446 175.684 176.300 -0.284 0.000 1.157 93 D CA -0.818 52.919 54.000 -0.438 0.000 0.828 93 D CB -1.371 39.296 40.800 -0.222 0.000 0.974 93 D HN 0.573 nan 8.370 nan 0.000 0.498 94 W N 0.270 121.448 121.300 -0.204 0.000 5.121 94 W HA -0.233 4.426 4.660 -0.002 0.000 0.372 94 W C -0.465 176.029 176.519 -0.042 0.000 1.394 94 W CA -0.345 56.917 57.345 -0.138 0.000 0.885 94 W CB -2.317 27.013 29.460 -0.216 0.000 2.520 94 W HN 0.089 nan 8.180 nan 0.000 1.455 95 L N 1.783 123.009 121.223 0.005 0.000 2.371 95 L HA 0.447 4.791 4.340 0.007 0.000 0.272 95 L C 0.808 177.856 176.870 0.297 0.000 1.124 95 L CA -0.744 54.187 54.840 0.152 0.000 0.816 95 L CB 0.413 42.614 42.059 0.237 0.000 1.129 95 L HN -0.111 nan 8.230 nan 0.000 0.448 96 I N 3.139 123.872 120.570 0.271 0.000 2.466 96 I HA 0.381 4.555 4.170 0.007 0.000 0.289 96 I C -0.639 175.582 176.117 0.172 0.000 1.026 96 I CA -0.528 60.965 61.300 0.321 0.000 1.078 96 I CB 1.544 39.682 38.000 0.231 0.000 1.249 96 I HN 0.400 nan 8.210 nan 0.000 0.429 97 Y N 4.717 125.161 120.300 0.241 0.000 2.602 97 Y HA 0.588 5.141 4.550 0.006 0.000 0.342 97 Y C 0.264 176.270 175.900 0.176 0.000 1.029 97 Y CA -0.806 57.386 58.100 0.152 0.000 1.080 97 Y CB 2.157 40.641 38.460 0.039 0.000 1.284 97 Y HN 0.446 nan 8.280 nan 0.000 0.485 98 K N -0.123 120.444 120.400 0.277 0.000 2.444 98 K HA 0.917 5.241 4.320 0.007 0.000 0.252 98 K C -1.636 175.047 176.600 0.139 0.000 0.993 98 K CA -0.746 55.628 56.287 0.146 0.000 0.847 98 K CB 2.411 34.713 32.500 -0.331 0.000 1.340 98 K HN 0.633 nan 8.250 nan 0.000 0.446 99 T N 0.694 115.264 114.554 0.027 0.000 3.097 99 T HA 0.215 4.569 4.350 0.007 0.000 0.332 99 T C -0.267 174.407 174.700 -0.043 0.000 1.269 99 T CA -0.588 61.416 62.100 -0.160 0.000 1.076 99 T CB 1.646 70.276 68.868 -0.398 0.000 1.209 99 T HN 0.768 nan 8.240 nan 0.000 0.474 100 T N -2.190 112.320 114.554 -0.074 0.000 3.091 100 T HA 0.235 4.589 4.350 0.007 0.000 0.277 100 T C 0.183 174.869 174.700 -0.024 0.000 0.996 100 T CA -0.225 61.888 62.100 0.021 0.000 0.897 100 T CB -0.072 68.817 68.868 0.036 0.000 1.109 100 T HN 0.579 nan 8.240 nan 0.000 0.534 101 D N 0.226 120.567 120.400 -0.098 0.000 2.804 101 D HA 0.101 4.745 4.640 0.007 0.000 0.308 101 D C 0.243 176.519 176.300 -0.040 0.000 1.371 101 D CA -0.685 53.279 54.000 -0.061 0.000 0.823 101 D CB -1.159 39.599 40.800 -0.071 0.000 1.126 101 D HN 0.413 nan 8.370 nan 0.000 0.467 102 H N 1.348 120.266 119.070 -0.253 0.000 2.672 102 H HA -0.290 4.271 4.556 0.008 0.000 0.325 102 H C -0.641 174.544 175.328 -0.239 0.000 1.158 102 H CA 1.175 57.015 56.048 -0.347 0.000 1.134 102 H CB -1.442 28.267 29.762 -0.088 0.000 1.553 102 H HN 0.444 nan 8.280 nan 0.000 0.419 103 Y N -2.133 117.974 120.300 -0.321 0.000 4.490 103 Y HA -0.321 4.232 4.550 0.006 0.000 0.233 103 Y C 1.597 177.234 175.900 -0.439 0.000 1.101 103 Y CA 1.264 59.094 58.100 -0.449 0.000 2.010 103 Y CB -1.860 36.603 38.460 0.005 0.000 1.622 103 Y HN 0.436 nan 8.280 nan 0.000 0.675 104 Q N 0.201 119.829 119.800 -0.287 0.000 2.165 104 Q HA 0.111 4.456 4.340 0.007 0.000 0.197 104 Q C 1.249 177.091 176.000 -0.264 0.000 0.952 104 Q CA 1.683 57.394 55.803 -0.153 0.000 0.848 104 Q CB 0.339 29.043 28.738 -0.058 0.000 0.931 104 Q HN 0.643 nan 8.270 nan 0.000 0.470 105 T N -2.072 112.210 114.554 -0.454 0.000 2.906 105 T HA 0.707 5.062 4.350 0.007 0.000 0.295 105 T C -0.742 173.612 174.700 -0.577 0.000 1.061 105 T CA -0.744 61.155 62.100 -0.336 0.000 1.000 105 T CB 1.400 70.186 68.868 -0.137 0.000 1.103 105 T HN -0.088 nan 8.240 nan 0.000 0.486 106 F N -0.053 119.895 119.950 -0.004 0.000 2.588 106 F HA 0.682 5.215 4.527 0.009 0.000 0.314 106 F C 0.250 176.113 175.800 0.105 0.000 1.069 106 F CA -0.829 57.190 58.000 0.032 0.000 0.931 106 F CB 2.855 41.848 39.000 -0.013 0.000 1.260 106 F HN 0.626 nan 8.300 nan 0.000 0.465 107 T N 1.290 116.028 114.554 0.307 0.000 2.824 107 T HA 0.284 4.638 4.350 0.007 0.000 0.282 107 T C -0.770 173.960 174.700 0.050 0.000 0.993 107 T CA -0.951 61.237 62.100 0.146 0.000 0.967 107 T CB 1.656 70.522 68.868 -0.003 0.000 0.960 107 T HN 0.487 nan 8.240 nan 0.000 0.441 108 K N 3.093 123.394 120.400 -0.165 0.000 2.322 108 K HA 0.351 4.676 4.320 0.007 0.000 0.283 108 K C 0.690 177.114 176.600 -0.294 0.000 1.042 108 K CA -0.241 55.668 56.287 -0.629 0.000 0.958 108 K CB 0.217 32.358 32.500 -0.599 0.000 0.984 108 K HN 0.736 nan 8.250 nan 0.000 0.473 109 I N 0.054 120.477 120.570 -0.245 0.000 4.439 109 I HA 0.334 4.508 4.170 0.007 0.000 0.331 109 I C 0.141 176.224 176.117 -0.057 0.000 1.345 109 I CA -0.691 60.545 61.300 -0.107 0.000 1.193 109 I CB 0.556 38.522 38.000 -0.057 0.000 1.221 109 I HN 0.455 nan 8.210 nan 0.000 0.429 110 R N 0.000 120.461 120.500 -0.065 0.000 2.786 110 R HA 0.000 4.344 4.340 0.007 0.000 0.208 110 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 110 R CB 0.000 30.326 30.300 0.043 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535