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 1djr_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 P HA 0.308 nan 4.420 nan 0.000 0.269 2 P C -0.017 177.292 177.300 0.015 0.000 1.215 2 P CA 0.060 63.172 63.100 0.021 0.000 0.780 2 P CB 0.492 32.213 31.700 0.034 0.000 0.898 3 Q N -0.555 119.251 119.800 0.009 0.000 2.246 3 Q HA 0.122 4.467 4.340 0.009 0.000 0.222 3 Q C 0.195 176.196 176.000 0.002 0.000 0.851 3 Q CA 0.470 56.276 55.803 0.005 0.000 0.945 3 Q CB 0.646 29.386 28.738 0.003 0.000 1.122 3 Q HN 0.704 nan 8.270 nan 0.000 0.508 4 T N -3.702 110.852 114.554 0.001 0.000 2.868 4 T HA 0.361 4.717 4.350 0.009 0.000 0.306 4 T C 0.609 175.305 174.700 -0.007 0.000 1.224 4 T CA -0.764 61.333 62.100 -0.005 0.000 1.012 4 T CB 1.063 69.926 68.868 -0.008 0.000 1.221 4 T HN 0.037 nan 8.240 nan 0.000 0.499 5 I N 0.861 121.420 120.570 -0.018 0.000 2.335 5 I HA -0.183 3.992 4.170 0.009 0.000 0.251 5 I C 2.167 178.269 176.117 -0.025 0.000 1.129 5 I CA 1.757 63.039 61.300 -0.030 0.000 1.402 5 I CB -0.184 37.787 38.000 -0.048 0.000 1.069 5 I HN 0.880 nan 8.210 nan 0.000 0.424 6 T N 0.327 114.869 114.554 -0.020 0.000 2.777 6 T HA -0.180 4.175 4.350 0.009 0.000 0.266 6 T C 1.650 176.351 174.700 0.002 0.000 1.040 6 T CA 1.586 63.677 62.100 -0.015 0.000 1.141 6 T CB -0.221 68.637 68.868 -0.017 0.000 0.868 6 T HN 0.478 nan 8.240 nan 0.000 0.444 7 E N 0.663 120.868 120.200 0.007 0.000 2.051 7 E HA -0.052 4.303 4.350 0.009 0.000 0.192 7 E C 2.217 178.840 176.600 0.039 0.000 0.991 7 E CA 0.771 57.181 56.400 0.016 0.000 0.799 7 E CB -0.261 29.446 29.700 0.012 0.000 0.748 7 E HN 0.332 nan 8.360 nan 0.000 0.449 8 L N 0.521 121.773 121.223 0.048 0.000 2.017 8 L HA -0.204 4.141 4.340 0.009 0.000 0.208 8 L C 2.549 179.523 176.870 0.175 0.000 1.073 8 L CA 1.328 56.231 54.840 0.104 0.000 0.745 8 L CB -0.265 41.835 42.059 0.068 0.000 0.894 8 L HN 0.274 nan 8.230 nan 0.000 0.432 9 c N -0.270 118.375 118.600 0.075 0.000 2.422 9 c HA -0.126 4.449 4.570 0.009 0.000 0.279 9 c C 3.294 177.474 174.090 0.149 0.000 1.305 9 c CA 1.123 57.492 56.329 0.067 0.000 1.757 9 c CB -1.033 41.455 42.510 -0.038 0.000 1.962 9 c HN 0.819 nan 8.230 nan 0.000 0.499 10 S N 0.106 115.862 115.700 0.093 0.000 2.507 10 S HA -0.108 4.367 4.470 0.009 0.000 0.235 10 S C 1.347 175.980 174.600 0.055 0.000 0.988 10 S CA 1.365 59.604 58.200 0.065 0.000 0.944 10 S CB -0.704 62.513 63.200 0.028 0.000 0.762 10 S HN 0.797 nan 8.310 nan 0.000 0.526 11 E N -0.230 120.003 120.200 0.055 0.000 2.502 11 E HA 0.088 4.444 4.350 0.009 0.000 0.194 11 E C -0.742 175.633 176.600 -0.375 0.000 1.062 11 E CA 0.209 56.511 56.400 -0.163 0.000 0.867 11 E CB 0.049 29.588 29.700 -0.268 0.000 0.888 11 E HN 0.685 nan 8.360 nan 0.000 0.510 12 Y N -0.545 119.788 120.300 0.056 0.000 2.468 12 Y HA 0.353 4.906 4.550 0.006 0.000 0.342 12 Y C 1.184 177.140 175.900 0.093 0.000 1.021 12 Y CA -0.936 57.230 58.100 0.109 0.000 1.079 12 Y CB 1.170 39.730 38.460 0.167 0.000 1.226 12 Y HN -0.272 nan 8.280 nan 0.000 0.460 13 R N 0.368 121.012 120.500 0.240 0.000 2.290 13 R HA 0.136 4.482 4.340 0.009 0.000 0.197 13 R C -0.111 176.291 176.300 0.169 0.000 0.913 13 R CA 0.333 56.527 56.100 0.156 0.000 1.040 13 R CB 0.301 30.664 30.300 0.105 0.000 0.992 13 R HN 0.589 nan 8.270 nan 0.000 0.500 14 N N 1.054 119.905 118.700 0.251 0.000 2.351 14 N HA 0.034 4.779 4.740 0.009 0.000 0.254 14 N C -0.523 175.134 175.510 0.245 0.000 1.241 14 N CA 0.160 53.349 53.050 0.233 0.000 0.883 14 N CB 1.364 40.004 38.487 0.256 0.000 1.202 14 N HN 0.142 nan 8.380 nan 0.000 0.512 15 T N -1.962 112.691 114.554 0.166 0.000 2.952 15 T HA 0.569 4.924 4.350 0.009 0.000 0.286 15 T C -0.196 174.522 174.700 0.031 0.000 1.024 15 T CA -0.660 61.459 62.100 0.031 0.000 1.029 15 T CB 2.757 71.560 68.868 -0.107 0.000 1.094 15 T HN 0.037 nan 8.240 nan 0.000 0.515 16 Q N 0.528 120.332 119.800 0.006 0.000 2.320 16 Q HA 0.450 4.795 4.340 0.009 0.000 0.272 16 Q C -1.741 174.254 176.000 -0.010 0.000 1.023 16 Q CA -0.917 54.882 55.803 -0.007 0.000 0.855 16 Q CB 1.796 30.543 28.738 0.015 0.000 1.367 16 Q HN 0.653 nan 8.270 nan 0.000 0.406 17 I N 3.836 124.368 120.570 -0.063 0.000 2.371 17 I HA 0.207 4.382 4.170 0.009 0.000 0.290 17 I C -0.779 175.280 176.117 -0.097 0.000 1.028 17 I CA -0.171 61.098 61.300 -0.051 0.000 1.345 17 I CB 0.223 38.184 38.000 -0.065 0.000 1.407 17 I HN 0.643 nan 8.210 nan 0.000 0.501 18 Y N 3.962 124.211 120.300 -0.084 0.000 2.342 18 Y HA 0.228 4.783 4.550 0.008 0.000 0.338 18 Y C 0.838 176.663 175.900 -0.126 0.000 0.965 18 Y CA -0.523 57.539 58.100 -0.063 0.000 1.159 18 Y CB 1.325 39.783 38.460 -0.003 0.000 1.157 18 Y HN 0.410 nan 8.280 nan 0.000 0.486 19 T N 5.574 120.131 114.554 0.006 0.000 2.727 19 T HA 0.182 4.538 4.350 0.009 0.000 0.295 19 T C 1.202 175.866 174.700 -0.061 0.000 0.915 19 T CA -0.102 61.972 62.100 -0.042 0.000 1.066 19 T CB 0.317 69.159 68.868 -0.044 0.000 0.891 19 T HN 0.476 nan 8.240 nan 0.000 0.516 20 I N 2.487 122.969 120.570 -0.146 0.000 2.685 20 I HA 0.091 4.266 4.170 0.009 0.000 0.251 20 I C 1.471 177.479 176.117 -0.181 0.000 1.102 20 I CA 0.429 61.558 61.300 -0.284 0.000 1.442 20 I CB -1.200 36.467 38.000 -0.555 0.000 1.194 20 I HN 0.621 nan 8.210 nan 0.000 0.448 21 N N 2.593 121.221 118.700 -0.120 0.000 2.707 21 N HA -0.233 4.512 4.740 0.009 0.000 0.253 21 N C -0.722 174.770 175.510 -0.030 0.000 0.998 21 N CA 0.845 53.861 53.050 -0.057 0.000 0.751 21 N CB -0.811 37.653 38.487 -0.038 0.000 0.920 21 N HN 0.526 nan 8.380 nan 0.000 0.539 22 D N -1.109 119.279 120.400 -0.020 0.000 2.648 22 D HA 0.274 4.919 4.640 0.009 0.000 0.244 22 D C -0.889 175.519 176.300 0.180 0.000 1.244 22 D CA -0.589 53.455 54.000 0.073 0.000 0.772 22 D CB 0.843 41.708 40.800 0.110 0.000 1.379 22 D HN 0.351 nan 8.370 nan 0.000 0.428 23 K N 1.027 121.545 120.400 0.197 0.000 2.138 23 K HA 0.469 4.795 4.320 0.009 0.000 0.251 23 K C 0.210 177.020 176.600 0.350 0.000 1.015 23 K CA -0.586 55.832 56.287 0.218 0.000 0.917 23 K CB 0.774 33.329 32.500 0.092 0.000 1.021 23 K HN 0.369 nan 8.250 nan 0.000 0.485 24 I N 2.592 123.302 120.570 0.233 0.000 2.618 24 I HA -0.114 4.061 4.170 0.009 0.000 0.284 24 I C 1.227 177.396 176.117 0.087 0.000 1.146 24 I CA -0.259 61.030 61.300 -0.017 0.000 1.425 24 I CB 0.579 38.626 38.000 0.078 0.000 1.383 24 I HN 0.661 nan 8.210 nan 0.000 0.562 25 L N 6.077 127.275 121.223 -0.041 0.000 2.127 25 L HA 0.073 4.418 4.340 0.009 0.000 0.203 25 L C 0.948 177.898 176.870 0.132 0.000 1.080 25 L CA 1.282 56.169 54.840 0.078 0.000 0.768 25 L CB 0.021 42.100 42.059 0.033 0.000 0.924 25 L HN 0.757 nan 8.230 nan 0.000 0.444 26 S N -2.003 113.676 115.700 -0.036 0.000 2.546 26 S HA 0.462 4.938 4.470 0.009 0.000 0.274 26 S C -1.272 173.157 174.600 -0.285 0.000 1.121 26 S CA -0.607 57.507 58.200 -0.144 0.000 0.887 26 S CB 1.334 64.469 63.200 -0.110 0.000 1.094 26 S HN 0.174 nan 8.310 nan 0.000 0.474 27 Y N 1.469 121.398 120.300 -0.618 0.000 2.361 27 Y HA 0.654 5.208 4.550 0.007 0.000 0.337 27 Y C -0.896 174.805 175.900 -0.331 0.000 0.965 27 Y CA -0.144 57.636 58.100 -0.532 0.000 1.091 27 Y CB 2.120 40.076 38.460 -0.840 0.000 1.182 27 Y HN 0.863 nan 8.280 nan 0.000 0.450 28 T N 6.288 120.395 114.554 -0.746 0.000 2.861 28 T HA 0.352 4.707 4.350 0.009 0.000 0.287 28 T C -1.563 172.717 174.700 -0.701 0.000 1.003 28 T CA -0.821 60.955 62.100 -0.541 0.000 0.977 28 T CB 1.551 70.238 68.868 -0.302 0.000 0.996 28 T HN 0.687 nan 8.240 nan 0.000 0.448 29 E N 1.476 121.414 120.200 -0.437 0.000 2.275 29 E HA 0.548 4.903 4.350 0.009 0.000 0.270 29 E C -1.460 175.061 176.600 -0.131 0.000 0.882 29 E CA -0.563 55.666 56.400 -0.285 0.000 0.758 29 E CB 1.615 31.227 29.700 -0.147 0.000 1.195 29 E HN 0.526 nan 8.360 nan 0.000 0.419 30 S N 4.108 119.750 115.700 -0.097 0.000 2.521 30 S HA 0.392 4.867 4.470 0.009 0.000 0.295 30 S C 0.206 174.786 174.600 -0.033 0.000 1.098 30 S CA -0.658 57.508 58.200 -0.058 0.000 0.999 30 S CB 0.923 64.087 63.200 -0.059 0.000 1.034 30 S HN 0.665 nan 8.310 nan 0.000 0.483 31 M N 3.563 123.151 119.600 -0.021 0.000 2.405 31 M HA 0.584 5.069 4.480 0.009 0.000 0.292 31 M C 0.412 176.706 176.300 -0.011 0.000 1.111 31 M CA -0.557 54.736 55.300 -0.011 0.000 0.979 31 M CB 0.239 32.837 32.600 -0.003 0.000 1.426 31 M HN 0.479 nan 8.290 nan 0.000 0.509 32 A N 1.747 124.558 122.820 -0.016 0.000 2.477 32 A HA 0.577 4.902 4.320 0.009 0.000 0.246 32 A C 0.831 178.408 177.584 -0.011 0.000 1.078 32 A CA 0.050 52.078 52.037 -0.014 0.000 0.770 32 A CB -0.241 18.748 19.000 -0.017 0.000 1.011 32 A HN 0.614 nan 8.150 nan 0.000 0.494 33 G N 0.949 109.744 108.800 -0.008 0.000 2.305 33 G HA2 0.372 4.338 3.960 0.009 0.000 0.243 33 G HA3 0.372 4.338 3.960 0.009 0.000 0.243 33 G C 0.539 175.435 174.900 -0.007 0.000 1.288 33 G CA 0.270 45.366 45.100 -0.006 0.000 0.901 33 G HN 1.012 nan 8.290 nan 0.000 0.516 34 K N 0.162 120.559 120.400 -0.005 0.000 3.529 34 K HA -0.161 4.165 4.320 0.009 0.000 0.313 34 K C 0.765 177.362 176.600 -0.006 0.000 1.316 34 K CA 1.251 57.536 56.287 -0.004 0.000 0.988 34 K CB -0.539 31.958 32.500 -0.005 0.000 1.252 34 K HN 0.460 nan 8.250 nan 0.000 0.438 35 R N 1.114 121.608 120.500 -0.009 0.000 2.776 35 R HA 0.107 4.452 4.340 0.009 0.000 0.391 35 R C -0.993 175.297 176.300 -0.018 0.000 1.116 35 R CA -0.163 55.929 56.100 -0.014 0.000 1.056 35 R CB 0.575 30.863 30.300 -0.021 0.000 1.369 35 R HN 0.185 nan 8.270 nan 0.000 0.590 36 E N 2.510 122.704 120.200 -0.010 0.000 1.865 36 E HA 0.186 4.542 4.350 0.009 0.000 0.269 36 E C 0.536 177.128 176.600 -0.012 0.000 1.177 36 E CA 0.141 56.533 56.400 -0.012 0.000 0.932 36 E CB 0.379 30.076 29.700 -0.005 0.000 1.066 36 E HN 0.287 nan 8.360 nan 0.000 0.405 37 M N -1.020 118.563 119.600 -0.028 0.000 2.721 37 M HA 0.677 5.162 4.480 0.009 0.000 0.271 37 M C -1.463 174.790 176.300 -0.078 0.000 1.259 37 M CA -1.197 54.083 55.300 -0.033 0.000 0.835 37 M CB 1.630 34.216 32.600 -0.025 0.000 1.689 37 M HN -0.015 nan 8.290 nan 0.000 0.470 38 V N 1.800 121.663 119.914 -0.085 0.000 2.735 38 V HA 0.665 4.790 4.120 0.009 0.000 0.310 38 V C -0.830 175.176 176.094 -0.146 0.000 1.061 38 V CA -0.542 61.650 62.300 -0.179 0.000 0.913 38 V CB 2.234 33.973 31.823 -0.140 0.000 1.005 38 V HN 0.755 nan 8.190 nan 0.000 0.428 39 I N 5.472 125.906 120.570 -0.227 0.000 2.498 39 I HA 0.615 4.790 4.170 0.009 0.000 0.290 39 I C -0.572 175.429 176.117 -0.194 0.000 1.032 39 I CA -0.593 60.614 61.300 -0.154 0.000 1.073 39 I CB 1.920 39.834 38.000 -0.143 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.426 40 I N 2.107 122.621 120.570 -0.094 0.000 2.785 40 I HA 0.853 5.028 4.170 0.009 0.000 0.302 40 I C -0.314 175.714 176.117 -0.148 0.000 1.069 40 I CA -0.381 60.836 61.300 -0.138 0.000 1.045 40 I CB 2.400 40.340 38.000 -0.100 0.000 1.236 40 I HN 0.604 nan 8.210 nan 0.000 0.429 41 T N 0.544 114.930 114.554 -0.280 0.000 2.901 41 T HA 0.731 5.087 4.350 0.009 0.000 0.293 41 T C -1.002 173.400 174.700 -0.498 0.000 1.084 41 T CA -0.530 61.425 62.100 -0.242 0.000 1.008 41 T CB 1.740 70.538 68.868 -0.117 0.000 1.170 41 T HN 0.472 nan 8.240 nan 0.000 0.509 42 F N 0.578 120.582 119.950 0.089 0.000 2.579 42 F HA 0.567 5.099 4.527 0.008 0.000 0.324 42 F C 1.697 177.537 175.800 0.066 0.000 1.058 42 F CA -1.376 56.684 58.000 0.100 0.000 0.944 42 F CB 2.187 41.265 39.000 0.131 0.000 1.245 42 F HN 0.817 nan 8.300 nan 0.000 0.477 43 K N -0.134 120.419 120.400 0.256 0.000 2.209 43 K HA -0.139 4.186 4.320 0.009 0.000 0.204 43 K C 1.441 178.123 176.600 0.136 0.000 1.048 43 K CA 1.978 58.355 56.287 0.151 0.000 0.940 43 K CB -0.247 32.330 32.500 0.128 0.000 0.729 43 K HN 0.683 nan 8.250 nan 0.000 0.451 44 S N -0.548 115.258 115.700 0.177 0.000 2.469 44 S HA 0.026 4.502 4.470 0.009 0.000 0.238 44 S C 1.614 176.275 174.600 0.102 0.000 0.998 44 S CA 0.834 59.111 58.200 0.128 0.000 0.957 44 S CB -0.367 62.914 63.200 0.135 0.000 0.764 44 S HN 0.690 nan 8.310 nan 0.000 0.514 45 G N 0.491 109.357 108.800 0.109 0.000 2.232 45 G HA2 -0.208 3.757 3.960 0.009 0.000 0.226 45 G HA3 -0.208 3.757 3.960 0.009 0.000 0.226 45 G C -0.179 174.732 174.900 0.018 0.000 0.996 45 G CA -0.039 45.093 45.100 0.053 0.000 0.626 45 G HN 0.494 nan 8.290 nan 0.000 0.509 46 E N 1.620 121.847 120.200 0.046 0.000 2.415 46 E HA 0.381 4.737 4.350 0.009 0.000 0.263 46 E C -0.050 176.433 176.600 -0.196 0.000 0.995 46 E CA 0.810 57.146 56.400 -0.106 0.000 0.915 46 E CB 0.836 30.539 29.700 0.006 0.000 0.951 46 E HN 0.285 nan 8.360 nan 0.000 0.449 47 T N 3.356 117.577 114.554 -0.556 0.000 2.876 47 T HA 0.634 4.989 4.350 0.009 0.000 0.289 47 T C -0.658 173.556 174.700 -0.811 0.000 1.014 47 T CA -0.512 61.320 62.100 -0.448 0.000 0.986 47 T CB 0.499 69.213 68.868 -0.257 0.000 1.021 47 T HN 0.199 nan 8.240 nan 0.000 0.458 48 F N 1.323 121.251 119.950 -0.037 0.000 2.613 48 F HA 0.549 5.082 4.527 0.010 0.000 0.310 48 F C -0.031 175.751 175.800 -0.029 0.000 1.085 48 F CA -1.138 56.843 58.000 -0.031 0.000 0.945 48 F CB 2.070 41.068 39.000 -0.003 0.000 1.298 48 F HN 0.483 nan 8.300 nan 0.000 0.455 49 Q N 0.275 120.183 119.800 0.180 0.000 2.399 49 Q HA 0.838 5.184 4.340 0.009 0.000 0.276 49 Q C -1.924 174.152 176.000 0.125 0.000 1.098 49 Q CA -1.152 54.711 55.803 0.100 0.000 0.827 49 Q CB 2.594 31.367 28.738 0.058 0.000 1.386 49 Q HN 0.439 nan 8.270 nan 0.000 0.443 50 V N 2.027 121.990 119.914 0.082 0.000 2.350 50 V HA 0.193 4.318 4.120 0.009 0.000 0.276 50 V C -0.049 176.094 176.094 0.082 0.000 1.028 50 V CA -0.572 61.785 62.300 0.094 0.000 0.860 50 V CB 0.873 32.734 31.823 0.064 0.000 0.990 50 V HN 0.778 nan 8.190 nan 0.000 0.453 51 E N 2.561 122.838 120.200 0.129 0.000 2.418 51 E HA 0.154 4.510 4.350 0.009 0.000 0.261 51 E C -0.310 176.354 176.600 0.108 0.000 1.070 51 E CA -0.356 56.116 56.400 0.121 0.000 0.931 51 E CB 1.011 30.806 29.700 0.158 0.000 0.954 51 E HN 0.478 nan 8.360 nan 0.000 0.439 52 V N 4.396 124.358 119.914 0.080 0.000 2.673 52 V HA -0.006 4.119 4.120 0.009 0.000 0.303 52 V C -1.982 174.194 176.094 0.136 0.000 1.046 52 V CA -1.059 61.282 62.300 0.067 0.000 1.126 52 V CB 0.081 31.926 31.823 0.038 0.000 0.934 52 V HN 0.614 nan 8.190 nan 0.000 0.487 53 P HA 0.364 nan 4.420 nan 0.000 0.265 53 P C 0.265 177.667 177.300 0.169 0.000 1.193 53 P CA 0.606 63.787 63.100 0.134 0.000 0.765 53 P CB 0.651 32.355 31.700 0.006 0.000 0.823 54 G N 0.467 109.411 108.800 0.239 0.000 2.570 54 G HA2 0.319 4.284 3.960 0.009 0.000 0.310 54 G HA3 0.319 4.284 3.960 0.009 0.000 0.310 54 G C 0.340 175.253 174.900 0.022 0.000 1.266 54 G CA -0.090 45.057 45.100 0.079 0.000 0.825 54 G HN 0.326 nan 8.290 nan 0.000 0.483 55 S N -0.284 115.388 115.700 -0.047 0.000 2.607 55 S HA -0.049 4.426 4.470 0.009 0.000 0.224 55 S C 1.664 176.183 174.600 -0.135 0.000 0.969 55 S CA 1.303 59.467 58.200 -0.060 0.000 0.927 55 S CB 0.020 63.193 63.200 -0.045 0.000 0.772 55 S HN 0.690 nan 8.310 nan 0.000 0.533 56 Q N 0.679 120.313 119.800 -0.277 0.000 2.451 56 Q HA 0.071 4.416 4.340 0.009 0.000 0.206 56 Q C -0.392 175.314 176.000 -0.489 0.000 0.947 56 Q CA 0.615 56.167 55.803 -0.417 0.000 0.937 56 Q CB -0.579 27.825 28.738 -0.556 0.000 1.025 56 Q HN 0.781 nan 8.270 nan 0.000 0.511 57 H N 0.952 119.966 119.070 -0.093 0.000 2.533 57 H HA 0.538 5.101 4.556 0.011 0.000 0.343 57 H C 0.180 175.489 175.328 -0.032 0.000 1.160 57 H CA -0.949 55.059 56.048 -0.067 0.000 1.218 57 H CB 1.619 31.353 29.762 -0.046 0.000 1.566 57 H HN 0.205 nan 8.280 nan 0.000 0.522 58 I N -1.550 119.093 120.570 0.122 0.000 2.918 58 I HA 0.293 4.469 4.170 0.009 0.000 0.316 58 I C 0.731 176.893 176.117 0.075 0.000 1.001 58 I CA -0.647 60.699 61.300 0.077 0.000 1.142 58 I CB 1.402 39.441 38.000 0.065 0.000 1.356 58 I HN 0.572 nan 8.210 nan 0.000 0.524 59 D N 1.385 121.815 120.400 0.050 0.000 2.149 59 D HA -0.210 4.435 4.640 0.009 0.000 0.198 59 D C 2.019 178.338 176.300 0.032 0.000 0.990 59 D CA 2.045 56.067 54.000 0.036 0.000 0.839 59 D CB 0.195 41.011 40.800 0.027 0.000 0.948 59 D HN 0.738 nan 8.370 nan 0.000 0.460 60 S N -0.879 114.845 115.700 0.041 0.000 2.507 60 S HA -0.155 4.320 4.470 0.009 0.000 0.235 60 S C 1.738 176.361 174.600 0.040 0.000 0.988 60 S CA 0.544 58.768 58.200 0.040 0.000 0.944 60 S CB -0.308 62.922 63.200 0.050 0.000 0.762 60 S HN 0.382 nan 8.310 nan 0.000 0.526 61 Q N 0.274 120.099 119.800 0.041 0.000 2.424 61 Q HA 0.154 4.499 4.340 0.009 0.000 0.204 61 Q C 1.691 177.665 176.000 -0.043 0.000 0.933 61 Q CA 0.265 56.080 55.803 0.020 0.000 0.929 61 Q CB 0.078 28.839 28.738 0.038 0.000 1.037 61 Q HN 0.352 nan 8.270 nan 0.000 0.511 62 K N 1.259 121.639 120.400 -0.034 0.000 2.026 62 K HA -0.113 4.212 4.320 0.009 0.000 0.208 62 K C 1.767 178.343 176.600 -0.041 0.000 1.048 62 K CA 1.236 57.489 56.287 -0.057 0.000 0.929 62 K CB -0.116 32.368 32.500 -0.028 0.000 0.713 62 K HN 0.142 nan 8.250 nan 0.000 0.439 63 K N 0.483 120.874 120.400 -0.016 0.000 2.097 63 K HA -0.051 4.275 4.320 0.009 0.000 0.206 63 K C 2.131 178.726 176.600 -0.008 0.000 1.049 63 K CA 1.134 57.416 56.287 -0.008 0.000 0.933 63 K CB -0.105 32.396 32.500 0.002 0.000 0.717 63 K HN 0.118 nan 8.250 nan 0.000 0.442 64 A N 1.257 124.074 122.820 -0.005 0.000 1.969 64 A HA -0.105 4.220 4.320 0.009 0.000 0.218 64 A C 2.029 179.610 177.584 -0.006 0.000 1.169 64 A CA 1.045 53.084 52.037 0.003 0.000 0.635 64 A CB -0.444 18.569 19.000 0.020 0.000 0.810 64 A HN 0.161 nan 8.150 nan 0.000 0.445 65 I N -0.253 120.294 120.570 -0.040 0.000 2.226 65 I HA -0.209 3.967 4.170 0.009 0.000 0.245 65 I C 2.368 178.472 176.117 -0.020 0.000 1.100 65 I CA 1.186 62.454 61.300 -0.053 0.000 1.374 65 I CB -0.275 37.636 38.000 -0.149 0.000 1.057 65 I HN 0.276 nan 8.210 nan 0.000 0.413 66 E N 0.557 120.746 120.200 -0.019 0.000 2.077 66 E HA -0.244 4.111 4.350 0.009 0.000 0.193 66 E C 2.126 178.734 176.600 0.012 0.000 0.989 66 E CA 0.968 57.368 56.400 -0.001 0.000 0.800 66 E CB -0.450 29.248 29.700 -0.002 0.000 0.746 66 E HN 0.442 nan 8.360 nan 0.000 0.452 67 R N 0.305 120.810 120.500 0.010 0.000 2.083 67 R HA -0.155 4.190 4.340 0.009 0.000 0.237 67 R C 2.336 178.649 176.300 0.022 0.000 1.137 67 R CA 1.807 57.916 56.100 0.015 0.000 0.951 67 R CB -0.212 30.095 30.300 0.012 0.000 0.851 67 R HN 0.080 nan 8.270 nan 0.000 0.434 68 M N 1.197 120.811 119.600 0.023 0.000 2.117 68 M HA -0.125 4.360 4.480 0.009 0.000 0.262 68 M C 1.649 177.981 176.300 0.053 0.000 1.065 68 M CA 1.823 57.143 55.300 0.033 0.000 1.114 68 M CB -0.007 32.612 32.600 0.032 0.000 1.361 68 M HN 0.024 nan 8.290 nan 0.000 0.408 69 K N -0.149 120.285 120.400 0.057 0.000 2.097 69 K HA -0.155 4.170 4.320 0.009 0.000 0.206 69 K C 1.605 178.265 176.600 0.100 0.000 1.049 69 K CA 1.520 57.862 56.287 0.091 0.000 0.933 69 K CB -0.378 32.166 32.500 0.074 0.000 0.717 69 K HN 0.374 nan 8.250 nan 0.000 0.442 70 D N 0.231 120.667 120.400 0.059 0.000 2.123 70 D HA -0.135 4.510 4.640 0.009 0.000 0.196 70 D C 1.866 178.185 176.300 0.031 0.000 0.992 70 D CA 1.389 55.413 54.000 0.039 0.000 0.833 70 D CB -0.506 40.308 40.800 0.023 0.000 0.954 70 D HN 0.126 nan 8.370 nan 0.000 0.455 71 T N 1.078 115.653 114.554 0.036 0.000 2.708 71 T HA -0.074 4.281 4.350 0.009 0.000 0.266 71 T C 2.191 176.921 174.700 0.050 0.000 1.037 71 T CA 0.595 62.715 62.100 0.033 0.000 1.146 71 T CB -0.281 68.605 68.868 0.030 0.000 0.865 71 T HN 0.128 nan 8.240 nan 0.000 0.435 72 L N 0.430 121.706 121.223 0.087 0.000 2.093 72 L HA -0.049 4.296 4.340 0.009 0.000 0.208 72 L C 2.848 179.774 176.870 0.094 0.000 1.085 72 L CA 1.237 56.157 54.840 0.134 0.000 0.755 72 L CB -0.497 41.679 42.059 0.195 0.000 0.904 72 L HN 0.182 nan 8.230 nan 0.000 0.435 73 R N 0.514 121.012 120.500 -0.004 0.000 2.073 73 R HA -0.208 4.137 4.340 0.009 0.000 0.234 73 R C 2.300 178.514 176.300 -0.142 0.000 1.134 73 R CA 1.737 57.644 56.100 -0.323 0.000 0.952 73 R CB -0.250 29.852 30.300 -0.330 0.000 0.850 73 R HN 0.204 nan 8.270 nan 0.000 0.433 74 I N 0.782 121.316 120.570 -0.060 0.000 2.439 74 I HA -0.155 4.020 4.170 0.009 0.000 0.251 74 I C 1.647 177.750 176.117 -0.024 0.000 1.139 74 I CA 1.593 62.868 61.300 -0.042 0.000 1.438 74 I CB -0.160 37.823 38.000 -0.027 0.000 1.085 74 I HN 0.157 nan 8.210 nan 0.000 0.427 75 T N -0.176 114.383 114.554 0.010 0.000 2.708 75 T HA -0.253 4.102 4.350 0.009 0.000 0.266 75 T C 1.709 176.425 174.700 0.026 0.000 1.037 75 T CA 2.051 64.169 62.100 0.029 0.000 1.146 75 T CB -0.582 68.327 68.868 0.067 0.000 0.865 75 T HN 0.489 nan 8.240 nan 0.000 0.435 76 Y N 1.833 122.096 120.300 -0.061 0.000 2.097 76 Y HA -0.121 4.434 4.550 0.008 0.000 0.282 76 Y C 2.006 177.859 175.900 -0.078 0.000 1.152 76 Y CA 1.276 59.333 58.100 -0.072 0.000 1.136 76 Y CB -0.615 37.771 38.460 -0.122 0.000 0.975 76 Y HN 0.127 nan 8.280 nan 0.000 0.498 77 L N -0.378 120.733 121.223 -0.186 0.000 2.141 77 L HA -0.167 4.178 4.340 0.009 0.000 0.209 77 L C 2.202 178.944 176.870 -0.213 0.000 1.094 77 L CA 1.819 56.517 54.840 -0.236 0.000 0.763 77 L CB -0.814 41.189 42.059 -0.093 0.000 0.908 77 L HN 0.419 nan 8.230 nan 0.000 0.437 78 T N -4.688 109.777 114.554 -0.149 0.000 3.107 78 T HA 0.085 4.440 4.350 0.009 0.000 0.249 78 T C 0.650 175.285 174.700 -0.108 0.000 1.096 78 T CA -0.163 61.874 62.100 -0.106 0.000 1.012 78 T CB 0.025 68.856 68.868 -0.061 0.000 0.977 78 T HN 0.361 nan 8.240 nan 0.000 0.527 79 E N 0.624 120.731 120.200 -0.156 0.000 2.637 79 E HA -0.146 4.209 4.350 0.009 0.000 0.265 79 E C -0.683 175.891 176.600 -0.044 0.000 1.073 79 E CA 0.432 56.759 56.400 -0.121 0.000 0.778 79 E CB -2.286 27.348 29.700 -0.110 0.000 1.362 79 E HN 0.500 nan 8.360 nan 0.000 0.413 80 T N 1.073 115.612 114.554 -0.026 0.000 2.901 80 T HA 0.106 4.462 4.350 0.009 0.000 0.301 80 T C 0.390 175.112 174.700 0.037 0.000 1.012 80 T CA -0.059 62.042 62.100 0.003 0.000 1.135 80 T CB 0.925 69.795 68.868 0.004 0.000 0.936 80 T HN 0.115 nan 8.240 nan 0.000 0.539 81 K N 3.568 123.986 120.400 0.031 0.000 2.322 81 K HA 0.178 4.503 4.320 0.009 0.000 0.283 81 K C -0.264 176.361 176.600 0.042 0.000 1.042 81 K CA -0.636 55.678 56.287 0.046 0.000 0.958 81 K CB 0.261 32.775 32.500 0.023 0.000 0.984 81 K HN 0.312 nan 8.250 nan 0.000 0.473 82 I N 4.043 124.649 120.570 0.060 0.000 2.428 82 I HA 0.002 4.177 4.170 0.009 0.000 0.289 82 I C 1.042 177.134 176.117 -0.041 0.000 1.019 82 I CA -0.249 61.062 61.300 0.018 0.000 1.351 82 I CB 1.216 39.250 38.000 0.057 0.000 1.412 82 I HN 0.811 nan 8.210 nan 0.000 0.513 83 D N 5.059 125.431 120.400 -0.046 0.000 2.165 83 D HA 0.070 4.715 4.640 0.009 0.000 0.213 83 D C 0.153 176.400 176.300 -0.088 0.000 0.983 83 D CA 1.516 55.481 54.000 -0.058 0.000 0.881 83 D CB 0.559 41.334 40.800 -0.041 0.000 1.028 83 D HN 0.479 nan 8.370 nan 0.000 0.457 84 K N -0.527 119.821 120.400 -0.088 0.000 2.443 84 K HA 0.591 4.916 4.320 0.009 0.000 0.251 84 K C -1.160 175.357 176.600 -0.138 0.000 0.972 84 K CA -0.724 55.500 56.287 -0.105 0.000 0.833 84 K CB 2.655 35.109 32.500 -0.076 0.000 1.317 84 K HN -0.003 nan 8.250 nan 0.000 0.441 85 L N 1.340 122.458 121.223 -0.175 0.000 2.362 85 L HA 0.437 4.782 4.340 0.009 0.000 0.275 85 L C -0.784 175.988 176.870 -0.163 0.000 0.998 85 L CA -1.013 53.685 54.840 -0.235 0.000 0.820 85 L CB 1.887 43.653 42.059 -0.489 0.000 1.270 85 L HN 0.688 nan 8.230 nan 0.000 0.415 86 c N 5.470 123.957 118.600 -0.189 0.000 2.325 86 c HA 0.737 5.312 4.570 0.009 0.000 0.347 86 c C 0.185 174.090 174.090 -0.309 0.000 1.263 86 c CA -0.439 55.761 56.329 -0.215 0.000 1.806 86 c CB -0.089 42.268 42.510 -0.254 0.000 2.405 86 c HN 0.611 nan 8.230 nan 0.000 0.537 87 V N 4.776 124.564 119.914 -0.210 0.000 2.914 87 V HA 0.688 4.813 4.120 0.009 0.000 0.314 87 V C -0.760 175.231 176.094 -0.172 0.000 1.084 87 V CA -0.909 61.290 62.300 -0.169 0.000 0.963 87 V CB 1.651 33.540 31.823 0.110 0.000 1.025 87 V HN 0.911 nan 8.190 nan 0.000 0.432 88 W N 3.864 125.203 121.300 0.065 0.000 2.388 88 W HA 0.309 4.972 4.660 0.004 0.000 0.308 88 W C 0.600 177.181 176.519 0.104 0.000 1.263 88 W CA -0.122 57.263 57.345 0.066 0.000 1.286 88 W CB 0.891 30.372 29.460 0.035 0.000 1.294 88 W HN 1.013 nan 8.180 nan 0.000 0.493 89 N N 1.671 120.545 118.700 0.291 0.000 2.276 89 N HA -0.144 4.601 4.740 0.009 0.000 0.212 89 N C 0.334 175.951 175.510 0.177 0.000 1.127 89 N CA 0.020 53.211 53.050 0.236 0.000 0.834 89 N CB -0.571 38.052 38.487 0.227 0.000 1.014 89 N HN 0.265 nan 8.380 nan 0.000 0.491 90 N N 0.149 118.955 118.700 0.178 0.000 2.276 90 N HA 0.035 4.780 4.740 0.009 0.000 0.212 90 N C -0.537 175.024 175.510 0.085 0.000 1.127 90 N CA 0.033 53.151 53.050 0.113 0.000 0.834 90 N CB 0.316 38.858 38.487 0.092 0.000 1.014 90 N HN 0.020 nan 8.380 nan 0.000 0.491 91 K N -0.118 120.344 120.400 0.104 0.000 2.435 91 K HA 0.437 4.763 4.320 0.009 0.000 0.251 91 K C -0.901 175.735 176.600 0.060 0.000 0.954 91 K CA -0.425 55.906 56.287 0.072 0.000 0.820 91 K CB 1.974 34.527 32.500 0.088 0.000 1.292 91 K HN -0.101 nan 8.250 nan 0.000 0.436 92 T N 3.164 117.735 114.554 0.029 0.000 2.815 92 T HA 0.389 4.744 4.350 0.009 0.000 0.289 92 T C -2.346 172.350 174.700 -0.007 0.000 1.000 92 T CA -1.354 60.748 62.100 0.004 0.000 0.958 92 T CB 1.434 70.299 68.868 -0.004 0.000 0.944 92 T HN 0.260 nan 8.240 nan 0.000 0.442 93 P HA 0.137 nan 4.420 nan 0.000 0.271 93 P C 0.145 177.452 177.300 0.012 0.000 1.233 93 P CA -0.445 62.622 63.100 -0.055 0.000 0.789 93 P CB 0.391 32.039 31.700 -0.088 0.000 0.951 94 N N -0.389 118.305 118.700 -0.010 0.000 2.353 94 N HA 0.080 4.826 4.740 0.009 0.000 0.248 94 N C -0.038 175.622 175.510 0.249 0.000 1.240 94 N CA 0.323 53.458 53.050 0.142 0.000 0.862 94 N CB 0.190 38.781 38.487 0.173 0.000 1.086 94 N HN 0.290 nan 8.380 nan 0.000 0.453 95 S N 2.372 118.247 115.700 0.291 0.000 2.437 95 S HA 0.357 4.833 4.470 0.009 0.000 0.305 95 S C -0.161 174.631 174.600 0.319 0.000 1.109 95 S CA -0.842 57.556 58.200 0.329 0.000 1.099 95 S CB 0.321 63.759 63.200 0.396 0.000 1.004 95 S HN 0.323 nan 8.310 nan 0.000 0.475 96 I N 4.849 125.547 120.570 0.213 0.000 2.533 96 I HA 0.204 4.379 4.170 0.009 0.000 0.284 96 I C 1.179 177.286 176.117 -0.016 0.000 1.109 96 I CA -0.194 61.125 61.300 0.031 0.000 1.412 96 I CB 1.090 39.097 38.000 0.012 0.000 1.396 96 I HN 0.854 nan 8.210 nan 0.000 0.543 97 A N 5.433 127.990 122.820 -0.437 0.000 1.993 97 A HA 0.708 5.034 4.320 0.009 0.000 0.207 97 A C 0.844 178.213 177.584 -0.359 0.000 1.224 97 A CA 0.755 52.351 52.037 -0.736 0.000 0.749 97 A CB 0.268 18.269 19.000 -1.664 0.000 0.884 97 A HN 0.752 nan 8.150 nan 0.000 0.467 98 A N -1.162 121.483 122.820 -0.293 0.000 2.612 98 A HA 0.690 5.015 4.320 0.009 0.000 0.293 98 A C -1.335 176.160 177.584 -0.148 0.000 1.075 98 A CA -0.257 51.675 52.037 -0.176 0.000 0.680 98 A CB 0.697 19.595 19.000 -0.170 0.000 1.279 98 A HN 0.662 nan 8.150 nan 0.000 0.411 99 I N 0.848 121.361 120.570 -0.096 0.000 2.769 99 I HA 0.715 4.890 4.170 0.009 0.000 0.298 99 I C -0.291 175.793 176.117 -0.056 0.000 1.128 99 I CA -0.273 60.980 61.300 -0.079 0.000 1.031 99 I CB 2.279 40.251 38.000 -0.046 0.000 1.235 99 I HN 0.963 nan 8.210 nan 0.000 0.423 100 S N 6.765 122.432 115.700 -0.055 0.000 2.570 100 S HA 0.840 5.316 4.470 0.009 0.000 0.286 100 S C -0.933 173.649 174.600 -0.030 0.000 1.099 100 S CA -0.824 57.353 58.200 -0.039 0.000 0.913 100 S CB 2.092 65.268 63.200 -0.041 0.000 1.085 100 S HN 0.621 nan 8.310 nan 0.000 0.480 101 M N 2.039 121.627 119.600 -0.019 0.000 2.433 101 M HA 0.538 5.023 4.480 0.009 0.000 0.290 101 M C -1.090 175.203 176.300 -0.012 0.000 1.173 101 M CA -0.466 54.826 55.300 -0.012 0.000 0.905 101 M CB 2.863 35.462 32.600 -0.002 0.000 1.692 101 M HN 0.926 nan 8.290 nan 0.000 0.462 102 K N 1.311 121.705 120.400 -0.011 0.000 2.482 102 K HA 0.757 5.082 4.320 0.009 0.000 0.257 102 K C -1.641 174.955 176.600 -0.007 0.000 0.969 102 K CA -0.908 55.373 56.287 -0.010 0.000 0.842 102 K CB 2.432 34.925 32.500 -0.013 0.000 1.359 102 K HN 0.899 nan 8.250 nan 0.000 0.441 103 N N 0.000 118.696 118.700 -0.007 0.000 1.763 103 N HA 0.000 4.745 4.740 0.009 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667