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 1ub9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEELKEIMKS HILGNPVRLG IMIFLLPRRK APFSQIQKVL DLTPGNLDSH DATA SEQUENCE IRVLERNGLV KTYKVIADRP RTVVEITDFG MEEAKRFLSS LKAVIDGLDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 1.522 121.727 120.200 0.008 0.000 2.106 2 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 2 E C 1.207 177.815 176.600 0.014 0.000 0.984 2 E CA 1.997 58.404 56.400 0.012 0.000 0.806 2 E CB 0.349 30.055 29.700 0.010 0.000 0.750 2 E HN 0.485 nan 8.360 nan 0.000 0.458 3 E N 0.354 120.558 120.200 0.006 0.000 2.216 3 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 3 E C 1.823 178.426 176.600 0.006 0.000 0.988 3 E CA 0.423 56.825 56.400 0.003 0.000 0.834 3 E CB -0.108 29.585 29.700 -0.012 0.000 0.772 3 E HN 0.184 nan 8.360 nan 0.000 0.479 4 L N 1.450 122.677 121.223 0.007 0.000 2.017 4 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 4 L C 1.624 178.513 176.870 0.032 0.000 1.073 4 L CA 1.900 56.748 54.840 0.013 0.000 0.745 4 L CB -0.187 41.878 42.059 0.010 0.000 0.894 4 L HN -0.079 nan 8.230 nan 0.000 0.432 5 K N -0.651 119.769 120.400 0.032 0.000 2.147 5 K HA -0.225 4.094 4.320 -0.001 0.000 0.205 5 K C 2.056 178.692 176.600 0.060 0.000 1.049 5 K CA 1.519 57.831 56.287 0.042 0.000 0.936 5 K CB -0.143 32.377 32.500 0.033 0.000 0.722 5 K HN 0.480 nan 8.250 nan 0.000 0.446 6 E N 1.064 121.299 120.200 0.058 0.000 2.051 6 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 6 E C 1.957 178.635 176.600 0.129 0.000 0.991 6 E CA 1.033 57.480 56.400 0.080 0.000 0.799 6 E CB 0.027 29.763 29.700 0.061 0.000 0.748 6 E HN 0.247 nan 8.360 nan 0.000 0.449 7 I N 0.375 121.020 120.570 0.123 0.000 2.252 7 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 7 I C 2.524 178.776 176.117 0.225 0.000 1.102 7 I CA 0.922 62.354 61.300 0.221 0.000 1.385 7 I CB -0.155 37.898 38.000 0.088 0.000 1.064 7 I HN 0.226 nan 8.210 nan 0.000 0.414 8 M N 0.058 119.738 119.600 0.133 0.000 2.279 8 M HA -0.207 4.272 4.480 -0.001 0.000 0.264 8 M C 1.805 178.170 176.300 0.108 0.000 1.062 8 M CA 1.686 57.050 55.300 0.107 0.000 1.099 8 M CB -0.274 32.368 32.600 0.070 0.000 1.394 8 M HN 0.076 nan 8.290 nan 0.000 0.426 9 K N -0.379 120.091 120.400 0.116 0.000 2.444 9 K HA 0.091 4.410 4.320 -0.001 0.000 0.193 9 K C 0.136 176.838 176.600 0.171 0.000 1.024 9 K CA 0.022 56.384 56.287 0.125 0.000 1.077 9 K CB 0.255 32.817 32.500 0.103 0.000 0.833 9 K HN 0.078 nan 8.250 nan 0.000 0.517 10 S N 2.316 118.088 115.700 0.119 0.000 4.087 10 S HA 0.017 4.486 4.470 -0.001 0.000 0.213 10 S C 0.911 175.462 174.600 -0.082 0.000 1.415 10 S CA -0.481 57.705 58.200 -0.024 0.000 0.893 10 S CB -0.277 62.829 63.200 -0.156 0.000 1.529 10 S HN 0.400 nan 8.310 nan 0.000 0.457 11 H N 1.524 120.560 119.070 -0.056 0.000 2.457 11 H HA 0.025 4.580 4.556 -0.001 0.000 0.294 11 H C 1.324 176.612 175.328 -0.066 0.000 1.064 11 H CA 0.648 56.669 56.048 -0.045 0.000 1.330 11 H CB -0.113 29.641 29.762 -0.013 0.000 1.395 11 H HN 0.440 nan 8.280 nan 0.000 0.541 12 I N 1.147 121.367 120.570 -0.583 0.000 2.260 12 I HA -0.117 4.052 4.170 -0.001 0.000 0.237 12 I C 2.797 178.738 176.117 -0.294 0.000 1.075 12 I CA 0.477 61.546 61.300 -0.384 0.000 1.376 12 I CB -0.905 36.859 38.000 -0.394 0.000 1.107 12 I HN 0.201 nan 8.210 nan 0.000 0.420 13 L N 0.611 121.589 121.223 -0.409 0.000 2.291 13 L HA -0.006 4.334 4.340 -0.001 0.000 0.214 13 L C 2.512 178.983 176.870 -0.666 0.000 1.120 13 L CA 0.910 55.437 54.840 -0.521 0.000 0.799 13 L CB -0.800 40.852 42.059 -0.678 0.000 0.925 13 L HN 0.296 nan 8.230 nan 0.000 0.446 14 G N -0.341 108.094 108.800 -0.609 0.000 2.422 14 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 14 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 14 G C 0.830 175.658 174.900 -0.121 0.000 1.140 14 G CA -0.144 44.742 45.100 -0.356 0.000 0.775 14 G HN 0.351 nan 8.290 nan 0.000 0.545 15 N N 1.573 120.206 118.700 -0.112 0.000 2.359 15 N HA -0.012 4.728 4.740 -0.001 0.000 0.261 15 N C -0.847 174.613 175.510 -0.083 0.000 1.267 15 N CA -0.795 52.221 53.050 -0.058 0.000 0.864 15 N CB 1.719 40.187 38.487 -0.032 0.000 1.063 15 N HN 0.025 nan 8.380 nan 0.000 0.474 16 P HA -0.155 nan 4.420 nan 0.000 0.216 16 P C 1.447 178.678 177.300 -0.115 0.000 1.150 16 P CA 1.012 64.079 63.100 -0.054 0.000 0.843 16 P CB 0.295 31.978 31.700 -0.029 0.000 0.787 17 V N 0.685 120.471 119.914 -0.213 0.000 2.323 17 V HA -0.155 3.964 4.120 -0.001 0.000 0.244 17 V C 2.884 178.782 176.094 -0.327 0.000 1.041 17 V CA 1.815 63.912 62.300 -0.339 0.000 1.025 17 V CB -1.152 30.276 31.823 -0.659 0.000 0.656 17 V HN 0.014 nan 8.190 nan 0.000 0.451 18 R N -0.381 119.916 120.500 -0.339 0.000 2.081 18 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 18 R C 2.229 178.454 176.300 -0.124 0.000 1.131 18 R CA 1.493 57.476 56.100 -0.194 0.000 0.960 18 R CB -0.604 29.620 30.300 -0.127 0.000 0.856 18 R HN 0.367 nan 8.270 nan 0.000 0.436 19 L N 0.394 121.549 121.223 -0.114 0.000 2.046 19 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 19 L C 2.113 178.973 176.870 -0.016 0.000 1.077 19 L CA 2.202 57.010 54.840 -0.052 0.000 0.747 19 L CB -1.025 41.034 42.059 -0.001 0.000 0.896 19 L HN 0.200 nan 8.230 nan 0.000 0.432 20 G N -0.427 108.350 108.800 -0.038 0.000 2.418 20 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 20 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 20 G C 1.650 176.558 174.900 0.013 0.000 1.158 20 G CA 1.095 46.186 45.100 -0.015 0.000 0.771 20 G HN 0.482 nan 8.290 nan 0.000 0.545 21 I N 0.508 121.057 120.570 -0.034 0.000 2.286 21 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 21 I C 2.792 178.958 176.117 0.082 0.000 1.115 21 I CA 0.805 62.105 61.300 0.001 0.000 1.392 21 I CB -0.123 37.843 38.000 -0.056 0.000 1.065 21 I HN 0.117 nan 8.210 nan 0.000 0.418 22 M N -0.121 119.498 119.600 0.032 0.000 2.200 22 M HA -0.105 4.375 4.480 -0.001 0.000 0.265 22 M C 2.407 178.734 176.300 0.045 0.000 1.066 22 M CA 1.730 57.047 55.300 0.030 0.000 1.127 22 M CB -0.777 31.817 32.600 -0.011 0.000 1.379 22 M HN 0.216 nan 8.290 nan 0.000 0.420 23 I N -0.674 119.931 120.570 0.057 0.000 2.315 23 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 23 I C 2.376 178.531 176.117 0.063 0.000 1.117 23 I CA 0.979 62.309 61.300 0.051 0.000 1.404 23 I CB -0.439 37.593 38.000 0.054 0.000 1.071 23 I HN 0.091 nan 8.210 nan 0.000 0.419 24 F N 1.644 121.575 119.950 -0.031 0.000 2.134 24 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 24 F C 2.096 177.881 175.800 -0.026 0.000 1.097 24 F CA 1.723 59.703 58.000 -0.033 0.000 1.264 24 F CB -0.185 38.788 39.000 -0.046 0.000 1.001 24 F HN -0.115 nan 8.300 nan 0.000 0.479 25 L N -0.650 120.571 121.223 -0.003 0.000 2.313 25 L HA -0.126 4.213 4.340 -0.001 0.000 0.214 25 L C 2.275 179.083 176.870 -0.104 0.000 1.119 25 L CA -0.055 54.734 54.840 -0.085 0.000 0.809 25 L CB -0.637 41.456 42.059 0.057 0.000 0.933 25 L HN 0.205 nan 8.230 nan 0.000 0.449 26 L N 1.211 122.391 121.223 -0.071 0.000 1.997 26 L HA -0.171 4.169 4.340 -0.001 0.000 0.216 26 L C -0.190 176.632 176.870 -0.080 0.000 1.074 26 L CA 2.419 57.224 54.840 -0.058 0.000 0.763 26 L CB -1.645 40.391 42.059 -0.038 0.000 0.890 26 L HN 0.205 nan 8.230 nan 0.000 0.434 27 P HA 0.042 nan 4.420 nan 0.000 0.239 27 P C 1.181 178.399 177.300 -0.137 0.000 1.188 27 P CA 0.867 63.898 63.100 -0.115 0.000 0.794 27 P CB 0.178 31.806 31.700 -0.120 0.000 0.937 28 R N -1.161 119.219 120.500 -0.199 0.000 2.282 28 R HA 0.252 4.591 4.340 -0.001 0.000 0.195 28 R C 1.206 177.444 176.300 -0.105 0.000 0.909 28 R CA 0.034 56.019 56.100 -0.192 0.000 1.039 28 R CB -0.011 30.073 30.300 -0.361 0.000 1.015 28 R HN -0.149 nan 8.270 nan 0.000 0.513 29 R N 1.699 122.153 120.500 -0.076 0.000 2.248 29 R HA -0.269 4.070 4.340 -0.001 0.000 0.154 29 R C -0.990 175.319 176.300 0.015 0.000 0.881 29 R CA 2.524 58.614 56.100 -0.017 0.000 1.877 29 R CB -1.275 29.026 30.300 0.001 0.000 0.832 29 R HN 0.387 nan 8.270 nan 0.000 0.665 30 K N -0.960 119.448 120.400 0.013 0.000 2.575 30 K HA 0.810 5.129 4.320 -0.001 0.000 0.279 30 K C -1.589 175.047 176.600 0.061 0.000 0.969 30 K CA -0.648 55.669 56.287 0.051 0.000 0.868 30 K CB 2.066 34.618 32.500 0.087 0.000 1.457 30 K HN 0.535 nan 8.250 nan 0.000 0.426 31 A N 0.991 123.866 122.820 0.091 0.000 2.605 31 A HA 0.634 4.954 4.320 -0.001 0.000 0.294 31 A C -3.126 174.510 177.584 0.088 0.000 1.062 31 A CA -1.394 50.721 52.037 0.129 0.000 0.682 31 A CB 1.622 20.804 19.000 0.304 0.000 1.278 31 A HN 0.476 nan 8.150 nan 0.000 0.410 32 P HA 0.252 nan 4.420 nan 0.000 0.271 32 P C 0.615 177.973 177.300 0.096 0.000 1.216 32 P CA -0.143 63.003 63.100 0.078 0.000 0.776 32 P CB 0.280 32.025 31.700 0.075 0.000 0.881 33 F N 3.054 122.980 119.950 -0.040 0.000 2.091 33 F HA -0.306 4.221 4.527 -0.001 0.000 0.299 33 F C 2.207 177.979 175.800 -0.045 0.000 1.103 33 F CA 2.563 60.536 58.000 -0.046 0.000 1.228 33 F CB -0.475 38.496 39.000 -0.048 0.000 0.984 33 F HN 0.319 nan 8.300 nan 0.000 0.477 34 S N -0.334 115.510 115.700 0.241 0.000 2.399 34 S HA -0.269 4.201 4.470 -0.001 0.000 0.231 34 S C 1.829 176.422 174.600 -0.011 0.000 1.022 34 S CA 1.395 59.671 58.200 0.126 0.000 0.983 34 S CB -0.809 62.464 63.200 0.121 0.000 0.803 34 S HN 0.661 nan 8.310 nan 0.000 0.480 35 Q N 0.787 120.578 119.800 -0.017 0.000 2.049 35 Q HA 0.085 4.424 4.340 -0.001 0.000 0.198 35 Q C 2.353 178.245 176.000 -0.179 0.000 0.971 35 Q CA 1.501 57.279 55.803 -0.043 0.000 0.833 35 Q CB -0.418 28.343 28.738 0.038 0.000 0.896 35 Q HN 0.602 nan 8.270 nan 0.000 0.434 36 I N 0.943 121.348 120.570 -0.276 0.000 2.163 36 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 36 I C 2.777 178.621 176.117 -0.454 0.000 1.085 36 I CA 1.225 62.206 61.300 -0.531 0.000 1.347 36 I CB -0.520 37.191 38.000 -0.482 0.000 1.044 36 I HN 0.333 nan 8.210 nan 0.000 0.408 37 Q N 1.751 121.306 119.800 -0.408 0.000 2.077 37 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 37 Q C 2.133 178.013 176.000 -0.199 0.000 0.989 37 Q CA 1.960 57.571 55.803 -0.321 0.000 0.853 37 Q CB 0.013 28.589 28.738 -0.270 0.000 0.907 37 Q HN 0.529 nan 8.270 nan 0.000 0.418 38 K N -0.429 119.878 120.400 -0.155 0.000 2.031 38 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 38 K C 2.134 178.663 176.600 -0.118 0.000 1.049 38 K CA 1.127 57.352 56.287 -0.103 0.000 0.939 38 K CB -0.280 32.184 32.500 -0.060 0.000 0.717 38 K HN 0.073 nan 8.250 nan 0.000 0.438 39 V N 1.832 121.650 119.914 -0.160 0.000 2.427 39 V HA -0.127 3.992 4.120 -0.001 0.000 0.248 39 V C 1.508 177.497 176.094 -0.174 0.000 1.051 39 V CA 1.515 63.727 62.300 -0.147 0.000 1.048 39 V CB -0.137 31.600 31.823 -0.143 0.000 0.666 39 V HN 0.256 nan 8.190 nan 0.000 0.456 40 L N 0.147 121.216 121.223 -0.257 0.000 2.611 40 L HA 0.256 4.595 4.340 -0.001 0.000 0.229 40 L C 0.843 177.624 176.870 -0.148 0.000 1.137 40 L CA 0.586 55.296 54.840 -0.216 0.000 0.901 40 L CB -0.563 41.317 42.059 -0.298 0.000 1.098 40 L HN 0.417 nan 8.230 nan 0.000 0.456 41 D N 1.582 121.907 120.400 -0.125 0.000 2.735 41 D HA -0.212 4.427 4.640 -0.001 0.000 0.235 41 D C -0.655 175.596 176.300 -0.081 0.000 1.175 41 D CA 0.770 54.719 54.000 -0.086 0.000 0.683 41 D CB -0.807 39.957 40.800 -0.060 0.000 1.008 41 D HN 0.213 nan 8.370 nan 0.000 0.416 42 L N 0.202 121.364 121.223 -0.102 0.000 2.333 42 L HA 0.570 4.909 4.340 -0.001 0.000 0.269 42 L C 1.108 177.943 176.870 -0.058 0.000 1.010 42 L CA -0.783 54.008 54.840 -0.082 0.000 0.818 42 L CB 1.931 43.918 42.059 -0.119 0.000 1.306 42 L HN 0.196 nan 8.230 nan 0.000 0.430 43 T N -2.143 112.399 114.554 -0.019 0.000 2.899 43 T HA 0.234 4.583 4.350 -0.001 0.000 0.295 43 T C -2.029 172.692 174.700 0.034 0.000 1.033 43 T CA -1.537 60.567 62.100 0.008 0.000 1.084 43 T CB 1.291 70.171 68.868 0.019 0.000 0.979 43 T HN 0.329 nan 8.240 nan 0.000 0.532 44 P HA 0.005 nan 4.420 nan 0.000 0.218 44 P C 1.783 179.219 177.300 0.226 0.000 1.148 44 P CA 1.189 64.425 63.100 0.227 0.000 0.822 44 P CB -0.325 31.507 31.700 0.220 0.000 0.784 45 G N -0.522 108.346 108.800 0.113 0.000 2.404 45 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.215 45 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.215 45 G C 1.647 176.584 174.900 0.062 0.000 1.174 45 G CA 0.589 45.735 45.100 0.077 0.000 0.780 45 G HN 0.218 nan 8.290 nan 0.000 0.537 46 N N 0.171 118.904 118.700 0.054 0.000 2.142 46 N HA -0.059 4.681 4.740 -0.001 0.000 0.186 46 N C 2.128 177.705 175.510 0.112 0.000 1.023 46 N CA 0.820 53.901 53.050 0.052 0.000 0.852 46 N CB -0.344 38.197 38.487 0.091 0.000 0.998 46 N HN 0.240 nan 8.380 nan 0.000 0.424 47 L N 1.899 123.178 121.223 0.093 0.000 2.012 47 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 47 L C 1.882 178.841 176.870 0.148 0.000 1.073 47 L CA 1.902 56.761 54.840 0.032 0.000 0.748 47 L CB -1.077 40.815 42.059 -0.280 0.000 0.891 47 L HN 0.078 nan 8.230 nan 0.000 0.431 48 D N -1.287 119.287 120.400 0.289 0.000 2.116 48 D HA -0.202 4.438 4.640 -0.001 0.000 0.193 48 D C 2.092 178.464 176.300 0.120 0.000 0.998 48 D CA 1.717 55.898 54.000 0.301 0.000 0.836 48 D CB -0.033 40.888 40.800 0.203 0.000 0.951 48 D HN 0.423 nan 8.370 nan 0.000 0.449 49 S N -1.117 114.595 115.700 0.020 0.000 2.368 49 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 49 S C 1.844 176.380 174.600 -0.106 0.000 1.030 49 S CA 0.858 59.008 58.200 -0.083 0.000 0.999 49 S CB -0.437 62.650 63.200 -0.188 0.000 0.844 49 S HN 0.444 nan 8.310 nan 0.000 0.459 50 H N 0.730 119.814 119.070 0.023 0.000 2.389 50 H HA 0.048 4.604 4.556 -0.001 0.000 0.299 50 H C 2.121 177.457 175.328 0.013 0.000 1.081 50 H CA 0.983 57.033 56.048 0.004 0.000 1.345 50 H CB -0.291 29.458 29.762 -0.021 0.000 1.393 50 H HN 0.290 nan 8.280 nan 0.000 0.520 51 I N 0.839 121.498 120.570 0.148 0.000 2.226 51 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 51 I C 2.523 178.692 176.117 0.088 0.000 1.100 51 I CA 0.967 62.338 61.300 0.117 0.000 1.374 51 I CB -0.750 37.353 38.000 0.170 0.000 1.057 51 I HN 0.156 nan 8.210 nan 0.000 0.413 52 R N 0.107 120.649 120.500 0.071 0.000 2.081 52 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 52 R C 2.377 178.701 176.300 0.040 0.000 1.131 52 R CA 1.231 57.358 56.100 0.045 0.000 0.960 52 R CB -0.215 30.099 30.300 0.024 0.000 0.856 52 R HN 0.187 nan 8.270 nan 0.000 0.436 53 V N 1.403 121.340 119.914 0.038 0.000 2.295 53 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 53 V C 2.301 178.419 176.094 0.040 0.000 1.049 53 V CA 1.699 64.022 62.300 0.038 0.000 1.024 53 V CB -0.429 31.421 31.823 0.045 0.000 0.648 53 V HN 0.306 nan 8.190 nan 0.000 0.447 54 L N -0.232 121.020 121.223 0.049 0.000 2.046 54 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 54 L C 2.601 179.506 176.870 0.059 0.000 1.077 54 L CA 2.059 56.925 54.840 0.043 0.000 0.747 54 L CB -0.510 41.574 42.059 0.042 0.000 0.896 54 L HN 0.418 nan 8.230 nan 0.000 0.432 55 E N 0.266 120.502 120.200 0.060 0.000 2.107 55 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 55 E C 2.305 178.938 176.600 0.056 0.000 0.982 55 E CA 0.703 57.142 56.400 0.064 0.000 0.809 55 E CB 0.150 29.886 29.700 0.060 0.000 0.756 55 E HN 0.313 nan 8.360 nan 0.000 0.459 56 R N 0.153 120.681 120.500 0.046 0.000 2.193 56 R HA -0.007 4.332 4.340 -0.001 0.000 0.229 56 R C 1.059 177.383 176.300 0.040 0.000 1.110 56 R CA 0.882 57.004 56.100 0.037 0.000 0.988 56 R CB -0.089 30.231 30.300 0.032 0.000 0.871 56 R HN 0.195 nan 8.270 nan 0.000 0.458 57 N N -0.067 118.667 118.700 0.056 0.000 2.251 57 N HA 0.036 4.776 4.740 -0.001 0.000 0.217 57 N C 0.485 176.075 175.510 0.133 0.000 1.124 57 N CA 0.590 53.687 53.050 0.078 0.000 0.843 57 N CB 1.406 39.935 38.487 0.071 0.000 1.024 57 N HN 0.303 nan 8.380 nan 0.000 0.501 58 G N 1.307 110.170 108.800 0.104 0.000 2.203 58 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.263 58 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.263 58 G C 0.882 175.947 174.900 0.276 0.000 1.012 58 G CA 0.331 45.512 45.100 0.136 0.000 0.749 58 G HN 0.372 nan 8.290 nan 0.000 0.512 59 L N -1.011 120.340 121.223 0.212 0.000 2.270 59 L HA 0.319 4.658 4.340 -0.001 0.000 0.210 59 L C 1.524 178.454 176.870 0.101 0.000 1.104 59 L CA 1.198 56.127 54.840 0.149 0.000 0.804 59 L CB -0.077 42.013 42.059 0.052 0.000 0.937 59 L HN 0.498 nan 8.230 nan 0.000 0.450 60 V N -2.917 117.056 119.914 0.097 0.000 3.182 60 V HA 0.595 4.715 4.120 -0.001 0.000 0.308 60 V C -1.182 174.969 176.094 0.095 0.000 1.240 60 V CA -0.971 61.380 62.300 0.086 0.000 1.063 60 V CB 2.065 33.928 31.823 0.066 0.000 1.076 60 V HN 0.220 nan 8.190 nan 0.000 0.446 61 K N 0.247 120.708 120.400 0.100 0.000 2.502 61 K HA 0.844 5.163 4.320 -0.001 0.000 0.257 61 K C -0.992 175.659 176.600 0.084 0.000 0.938 61 K CA -0.091 56.269 56.287 0.121 0.000 0.819 61 K CB 2.402 35.006 32.500 0.174 0.000 1.333 61 K HN 1.157 nan 8.250 nan 0.000 0.434 62 T N -0.886 113.712 114.554 0.073 0.000 2.907 62 T HA 0.699 5.048 4.350 -0.001 0.000 0.292 62 T C -1.077 173.645 174.700 0.038 0.000 1.043 62 T CA -0.719 61.343 62.100 -0.063 0.000 1.003 62 T CB 0.785 69.639 68.868 -0.023 0.000 1.084 62 T HN 0.733 nan 8.240 nan 0.000 0.483 63 Y N -1.399 118.924 120.300 0.039 0.000 2.565 63 Y HA 0.674 5.223 4.550 -0.001 0.000 0.330 63 Y C -1.235 174.676 175.900 0.019 0.000 1.150 63 Y CA -1.566 56.548 58.100 0.023 0.000 1.055 63 Y CB 0.954 39.428 38.460 0.024 0.000 1.337 63 Y HN 0.478 nan 8.280 nan 0.000 0.457 64 K N 2.298 122.805 120.400 0.178 0.000 2.234 64 K HA 0.515 4.834 4.320 -0.001 0.000 0.282 64 K C -0.983 175.717 176.600 0.167 0.000 1.039 64 K CA -0.822 55.528 56.287 0.105 0.000 0.928 64 K CB 2.258 34.787 32.500 0.050 0.000 1.039 64 K HN 0.642 nan 8.250 nan 0.000 0.470 65 V N 5.653 125.650 119.914 0.137 0.000 2.277 65 V HA 0.111 4.231 4.120 -0.001 0.000 0.269 65 V C 0.887 177.024 176.094 0.072 0.000 1.036 65 V CA -0.584 61.795 62.300 0.132 0.000 0.821 65 V CB 0.563 32.474 31.823 0.148 0.000 1.052 65 V HN 0.603 nan 8.190 nan 0.000 0.462 66 I N 2.373 122.976 120.570 0.055 0.000 3.850 66 I HA 0.380 4.550 4.170 -0.001 0.000 0.333 66 I C 1.254 177.388 176.117 0.029 0.000 1.511 66 I CA -0.192 61.129 61.300 0.034 0.000 1.199 66 I CB -0.050 37.965 38.000 0.025 0.000 1.217 66 I HN 0.475 nan 8.210 nan 0.000 0.423 67 A N 1.565 124.406 122.820 0.034 0.000 2.223 67 A HA 0.071 4.391 4.320 -0.001 0.000 0.222 67 A C 0.290 177.887 177.584 0.022 0.000 1.317 67 A CA 0.160 52.212 52.037 0.027 0.000 0.985 67 A CB -0.962 18.056 19.000 0.030 0.000 0.858 67 A HN 0.621 nan 8.150 nan 0.000 0.496 68 D N -0.868 119.544 120.400 0.020 0.000 2.798 68 D HA -0.131 4.508 4.640 -0.001 0.000 0.237 68 D C -0.177 176.134 176.300 0.017 0.000 1.092 68 D CA 1.232 55.242 54.000 0.016 0.000 0.727 68 D CB -1.605 39.203 40.800 0.013 0.000 1.087 68 D HN 0.803 nan 8.370 nan 0.000 0.437 69 R N -1.556 118.956 120.500 0.020 0.000 2.986 69 R HA 0.198 4.537 4.340 -0.001 0.000 0.193 69 R C -3.013 173.301 176.300 0.023 0.000 1.533 69 R CA -1.172 54.940 56.100 0.021 0.000 1.112 69 R CB 0.580 30.895 30.300 0.025 0.000 1.546 69 R HN -0.099 nan 8.270 nan 0.000 0.605 70 P HA -0.072 nan 4.420 nan 0.000 0.255 70 P C -0.657 176.651 177.300 0.013 0.000 1.161 70 P CA 0.791 63.898 63.100 0.013 0.000 0.768 70 P CB 0.443 32.145 31.700 0.003 0.000 0.746 71 R N 1.628 122.138 120.500 0.018 0.000 2.561 71 R HA 0.367 4.707 4.340 -0.001 0.000 0.266 71 R C -0.894 175.409 176.300 0.005 0.000 1.091 71 R CA -0.651 55.460 56.100 0.018 0.000 0.927 71 R CB 1.726 32.048 30.300 0.037 0.000 1.240 71 R HN 0.193 nan 8.270 nan 0.000 0.449 72 T N 2.245 116.788 114.554 -0.017 0.000 2.767 72 T HA 0.361 4.711 4.350 -0.001 0.000 0.288 72 T C -0.227 174.446 174.700 -0.046 0.000 0.963 72 T CA -0.441 61.624 62.100 -0.058 0.000 1.019 72 T CB 1.300 70.093 68.868 -0.126 0.000 0.923 72 T HN 0.096 nan 8.240 nan 0.000 0.468 73 V N 4.107 123.891 119.914 -0.216 0.000 2.547 73 V HA 0.467 4.586 4.120 -0.001 0.000 0.299 73 V C -0.072 175.805 176.094 -0.361 0.000 1.040 73 V CA -0.743 61.387 62.300 -0.283 0.000 0.913 73 V CB 1.955 33.540 31.823 -0.397 0.000 0.992 73 V HN 0.662 nan 8.190 nan 0.000 0.449 74 V N 4.052 123.883 119.914 -0.138 0.000 2.398 74 V HA 0.493 4.612 4.120 -0.001 0.000 0.286 74 V C -0.140 175.934 176.094 -0.033 0.000 1.026 74 V CA -0.455 61.806 62.300 -0.066 0.000 0.868 74 V CB 1.506 33.348 31.823 0.031 0.000 0.982 74 V HN 0.956 nan 8.190 nan 0.000 0.443 75 E N 3.735 123.933 120.200 -0.003 0.000 2.248 75 E HA 0.516 4.865 4.350 -0.001 0.000 0.267 75 E C -1.168 175.482 176.600 0.084 0.000 0.877 75 E CA -0.810 55.635 56.400 0.076 0.000 0.759 75 E CB 2.464 32.276 29.700 0.186 0.000 1.182 75 E HN 0.727 nan 8.360 nan 0.000 0.418 76 I N 3.815 124.427 120.570 0.070 0.000 2.474 76 I HA 0.146 4.315 4.170 -0.001 0.000 0.287 76 I C 0.382 176.543 176.117 0.074 0.000 1.048 76 I CA -0.033 61.304 61.300 0.060 0.000 1.383 76 I CB 0.934 38.954 38.000 0.033 0.000 1.412 76 I HN 0.631 nan 8.210 nan 0.000 0.531 77 T N 2.156 116.763 114.554 0.088 0.000 2.847 77 T HA 0.195 4.544 4.350 -0.001 0.000 0.279 77 T C 0.838 175.596 174.700 0.096 0.000 0.984 77 T CA -0.657 61.507 62.100 0.108 0.000 0.988 77 T CB 1.067 70.025 68.868 0.151 0.000 1.040 77 T HN 0.575 nan 8.240 nan 0.000 0.528 78 D N -0.265 120.198 120.400 0.105 0.000 2.144 78 D HA -0.080 4.559 4.640 -0.001 0.000 0.199 78 D C 1.472 177.846 176.300 0.123 0.000 0.984 78 D CA 1.054 55.109 54.000 0.092 0.000 0.834 78 D CB -0.269 40.584 40.800 0.087 0.000 0.955 78 D HN 0.569 nan 8.370 nan 0.000 0.465 79 F N 1.946 121.907 119.950 0.018 0.000 2.113 79 F HA -0.027 4.499 4.527 -0.001 0.000 0.297 79 F C 2.285 178.094 175.800 0.016 0.000 1.103 79 F CA 1.778 59.788 58.000 0.016 0.000 1.248 79 F CB -0.628 38.381 39.000 0.014 0.000 0.999 79 F HN -0.071 nan 8.300 nan 0.000 0.475 80 G N 0.717 109.495 108.800 -0.037 0.000 2.446 80 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.217 80 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.217 80 G C 1.698 176.505 174.900 -0.155 0.000 1.168 80 G CA 1.225 46.238 45.100 -0.146 0.000 0.771 80 G HN 0.418 nan 8.290 nan 0.000 0.551 81 M N -0.046 119.510 119.600 -0.073 0.000 2.080 81 M HA -0.055 4.424 4.480 -0.001 0.000 0.260 81 M C 2.502 178.752 176.300 -0.083 0.000 1.068 81 M CA 1.542 56.809 55.300 -0.056 0.000 1.109 81 M CB -0.365 32.223 32.600 -0.020 0.000 1.342 81 M HN 0.280 nan 8.290 nan 0.000 0.405 82 E N -0.139 119.997 120.200 -0.107 0.000 2.072 82 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 82 E C 2.089 178.591 176.600 -0.163 0.000 0.985 82 E CA 0.781 57.120 56.400 -0.103 0.000 0.801 82 E CB 0.084 29.751 29.700 -0.056 0.000 0.750 82 E HN 0.374 nan 8.360 nan 0.000 0.452 83 E N 0.390 120.383 120.200 -0.344 0.000 2.077 83 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 83 E C 2.024 178.545 176.600 -0.132 0.000 0.989 83 E CA 0.986 57.183 56.400 -0.339 0.000 0.800 83 E CB -0.214 29.096 29.700 -0.650 0.000 0.746 83 E HN 0.218 nan 8.360 nan 0.000 0.452 84 A N 1.601 124.351 122.820 -0.117 0.000 1.877 84 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 84 A C 2.107 179.718 177.584 0.045 0.000 1.186 84 A CA 1.762 53.797 52.037 -0.004 0.000 0.620 84 A CB -0.366 18.621 19.000 -0.023 0.000 0.822 84 A HN 0.127 nan 8.150 nan 0.000 0.443 85 K N -0.635 119.760 120.400 -0.007 0.000 2.057 85 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 85 K C 2.351 178.950 176.600 -0.002 0.000 1.049 85 K CA 1.447 57.730 56.287 -0.006 0.000 0.931 85 K CB -0.193 32.295 32.500 -0.020 0.000 0.714 85 K HN 0.396 nan 8.250 nan 0.000 0.440 86 R N -0.100 120.401 120.500 0.003 0.000 2.073 86 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 86 R C 2.285 178.607 176.300 0.036 0.000 1.134 86 R CA 1.655 57.762 56.100 0.012 0.000 0.952 86 R CB -0.491 29.818 30.300 0.015 0.000 0.850 86 R HN 0.182 nan 8.270 nan 0.000 0.433 87 F N 1.683 121.598 119.950 -0.058 0.000 2.134 87 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 87 F C 1.931 177.710 175.800 -0.036 0.000 1.097 87 F CA 1.357 59.329 58.000 -0.046 0.000 1.264 87 F CB -0.220 38.747 39.000 -0.056 0.000 1.001 87 F HN -0.094 nan 8.300 nan 0.000 0.479 88 L N -0.790 120.378 121.223 -0.092 0.000 2.141 88 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 88 L C 2.452 179.209 176.870 -0.188 0.000 1.094 88 L CA 1.264 56.001 54.840 -0.172 0.000 0.763 88 L CB -0.840 41.201 42.059 -0.030 0.000 0.908 88 L HN 0.091 nan 8.230 nan 0.000 0.437 89 S N -0.831 114.792 115.700 -0.129 0.000 2.387 89 S HA -0.123 4.347 4.470 -0.001 0.000 0.226 89 S C 2.214 176.734 174.600 -0.134 0.000 1.026 89 S CA 1.265 59.403 58.200 -0.103 0.000 0.972 89 S CB 0.011 63.175 63.200 -0.060 0.000 0.814 89 S HN 0.331 nan 8.310 nan 0.000 0.477 90 S N 1.677 117.272 115.700 -0.175 0.000 2.368 90 S HA 0.070 4.539 4.470 -0.001 0.000 0.224 90 S C 1.776 176.239 174.600 -0.229 0.000 1.029 90 S CA 0.702 58.798 58.200 -0.172 0.000 0.988 90 S CB -0.368 62.737 63.200 -0.158 0.000 0.838 90 S HN 0.342 nan 8.310 nan 0.000 0.462 91 L N 1.357 122.351 121.223 -0.382 0.000 2.046 91 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 91 L C 2.589 179.343 176.870 -0.192 0.000 1.077 91 L CA 1.373 56.003 54.840 -0.349 0.000 0.747 91 L CB -0.310 41.447 42.059 -0.503 0.000 0.896 91 L HN 0.298 nan 8.230 nan 0.000 0.432 92 K N -0.087 120.214 120.400 -0.165 0.000 2.057 92 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 92 K C 1.995 178.546 176.600 -0.081 0.000 1.049 92 K CA 1.352 57.578 56.287 -0.103 0.000 0.931 92 K CB -0.067 32.382 32.500 -0.085 0.000 0.714 92 K HN 0.320 nan 8.250 nan 0.000 0.440 93 A N 0.720 123.490 122.820 -0.084 0.000 1.902 93 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 93 A C 2.230 179.781 177.584 -0.055 0.000 1.181 93 A CA 1.588 53.588 52.037 -0.061 0.000 0.623 93 A CB -0.585 18.381 19.000 -0.057 0.000 0.818 93 A HN 0.178 nan 8.150 nan 0.000 0.443 94 V N 0.295 120.168 119.914 -0.068 0.000 2.295 94 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 94 V C 2.428 178.495 176.094 -0.045 0.000 1.049 94 V CA 2.005 64.273 62.300 -0.054 0.000 1.024 94 V CB -0.696 31.090 31.823 -0.062 0.000 0.648 94 V HN 0.571 nan 8.190 nan 0.000 0.447 95 I N 0.141 120.678 120.570 -0.054 0.000 2.179 95 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 95 I C 2.307 178.405 176.117 -0.033 0.000 1.088 95 I CA 1.667 62.942 61.300 -0.042 0.000 1.357 95 I CB -0.576 37.396 38.000 -0.047 0.000 1.051 95 I HN 0.334 nan 8.210 nan 0.000 0.409 96 D N 0.968 121.347 120.400 -0.035 0.000 2.182 96 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 96 D C 2.142 178.428 176.300 -0.023 0.000 0.986 96 D CA 1.577 55.560 54.000 -0.028 0.000 0.847 96 D CB -0.384 40.398 40.800 -0.029 0.000 0.942 96 D HN 0.442 nan 8.370 nan 0.000 0.467 97 G N 0.340 109.125 108.800 -0.024 0.000 2.534 97 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.217 97 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.217 97 G C 1.716 176.606 174.900 -0.016 0.000 1.128 97 G CA -0.037 45.052 45.100 -0.019 0.000 0.784 97 G HN 0.251 nan 8.290 nan 0.000 0.542 98 L N -0.556 120.657 121.223 -0.017 0.000 2.313 98 L HA 0.104 4.443 4.340 -0.001 0.000 0.214 98 L C 0.230 177.093 176.870 -0.012 0.000 1.119 98 L CA 0.117 54.949 54.840 -0.013 0.000 0.809 98 L CB -0.258 41.792 42.059 -0.014 0.000 0.933 98 L HN 0.056 nan 8.230 nan 0.000 0.449 99 D N 0.794 121.186 120.400 -0.013 0.000 3.729 99 D HA -0.125 4.515 4.640 -0.001 0.000 0.242 99 D C -0.770 175.524 176.300 -0.010 0.000 1.091 99 D CA 0.470 54.464 54.000 -0.011 0.000 1.096 99 D CB -0.384 40.410 40.800 -0.009 0.000 0.901 99 D HN -0.147 nan 8.370 nan 0.000 0.416 100 L N 0.000 121.217 121.223 -0.011 0.000 2.949 100 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 100 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 100 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502