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 2o2l_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 P HA 0.377 nan 4.420 nan 0.000 0.274 2 P C -0.547 176.753 177.300 -0.000 0.000 1.231 2 P CA 0.011 63.111 63.100 -0.001 0.000 0.790 2 P CB 0.779 32.483 31.700 0.007 0.000 0.951 3 Q N -0.127 119.669 119.800 -0.005 0.000 2.179 3 Q HA 0.227 4.566 4.340 -0.001 0.000 0.213 3 Q C 0.244 176.239 176.000 -0.009 0.000 0.833 3 Q CA -0.159 55.641 55.803 -0.006 0.000 0.990 3 Q CB 0.521 29.255 28.738 -0.007 0.000 1.132 3 Q HN 0.650 nan 8.270 nan 0.000 0.493 4 S N -1.584 114.110 115.700 -0.010 0.000 2.587 4 S HA 0.316 4.785 4.470 -0.001 0.000 0.269 4 S C 0.194 174.783 174.600 -0.020 0.000 1.154 4 S CA -0.864 57.327 58.200 -0.016 0.000 0.824 4 S CB 0.735 63.925 63.200 -0.018 0.000 1.118 4 S HN 0.181 nan 8.310 nan 0.000 0.462 5 I N 1.293 121.845 120.570 -0.029 0.000 2.315 5 I HA -0.124 4.046 4.170 -0.001 0.000 0.248 5 I C 2.075 178.165 176.117 -0.045 0.000 1.117 5 I CA 1.942 63.216 61.300 -0.043 0.000 1.404 5 I CB -0.391 37.575 38.000 -0.056 0.000 1.071 5 I HN 0.901 nan 8.210 nan 0.000 0.419 6 T N 0.153 114.682 114.554 -0.041 0.000 2.708 6 T HA -0.251 4.098 4.350 -0.001 0.000 0.266 6 T C 1.706 176.388 174.700 -0.030 0.000 1.037 6 T CA 1.764 63.840 62.100 -0.040 0.000 1.146 6 T CB -0.269 68.576 68.868 -0.037 0.000 0.865 6 T HN 0.440 nan 8.240 nan 0.000 0.435 7 E N 0.505 120.691 120.200 -0.023 0.000 2.058 7 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 7 E C 2.171 178.766 176.600 -0.009 0.000 0.997 7 E CA 0.996 57.385 56.400 -0.019 0.000 0.801 7 E CB -0.245 29.445 29.700 -0.017 0.000 0.746 7 E HN 0.405 nan 8.360 nan 0.000 0.450 8 L N 0.168 121.394 121.223 0.005 0.000 2.046 8 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 8 L C 2.594 179.524 176.870 0.101 0.000 1.077 8 L CA 1.548 56.420 54.840 0.052 0.000 0.747 8 L CB -0.352 41.734 42.059 0.046 0.000 0.896 8 L HN 0.363 nan 8.230 nan 0.000 0.432 9 C N -0.012 119.303 119.300 0.024 0.000 2.432 9 C HA -0.170 4.289 4.460 -0.001 0.000 0.277 9 C C 3.327 178.340 174.990 0.038 0.000 1.249 9 C CA 1.343 60.362 59.018 0.001 0.000 1.725 9 C CB -1.002 26.697 27.740 -0.069 0.000 2.028 9 C HN 0.829 nan 8.230 nan 0.000 0.477 10 S N 0.024 115.723 115.700 -0.001 0.000 2.493 10 S HA -0.169 4.300 4.470 -0.001 0.000 0.243 10 S C 1.433 175.998 174.600 -0.059 0.000 0.991 10 S CA 1.698 59.884 58.200 -0.023 0.000 0.957 10 S CB -0.801 62.380 63.200 -0.033 0.000 0.756 10 S HN 0.816 nan 8.310 nan 0.000 0.521 11 E N -0.427 119.731 120.200 -0.070 0.000 2.358 11 E HA 0.081 4.430 4.350 -0.001 0.000 0.195 11 E C -0.565 175.777 176.600 -0.430 0.000 1.010 11 E CA 0.390 56.636 56.400 -0.257 0.000 0.856 11 E CB 0.097 29.585 29.700 -0.354 0.000 0.795 11 E HN 0.680 nan 8.360 nan 0.000 0.504 12 Y N 0.004 120.242 120.300 -0.102 0.000 2.420 12 Y HA 0.213 4.762 4.550 -0.001 0.000 0.334 12 Y C 0.727 176.572 175.900 -0.091 0.000 1.094 12 Y CA -1.079 56.986 58.100 -0.058 0.000 1.126 12 Y CB 0.833 39.347 38.460 0.090 0.000 1.217 12 Y HN -0.036 nan 8.280 nan 0.000 0.462 13 H N 2.193 121.432 119.070 0.280 0.000 2.690 13 H HA 0.054 4.609 4.556 -0.001 0.000 0.365 13 H C 0.155 175.652 175.328 0.282 0.000 1.142 13 H CA 0.309 56.484 56.048 0.212 0.000 1.417 13 H CB 0.488 30.346 29.762 0.160 0.000 1.446 13 H HN 0.720 nan 8.280 nan 0.000 0.599 14 N N 0.664 119.565 118.700 0.335 0.000 2.740 14 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 14 N C -0.400 175.280 175.510 0.283 0.000 1.062 14 N CA 1.111 54.334 53.050 0.289 0.000 0.704 14 N CB -1.157 37.513 38.487 0.305 0.000 0.968 14 N HN 0.767 nan 8.380 nan 0.000 0.547 15 T N -2.350 112.297 114.554 0.156 0.000 2.907 15 T HA 0.669 5.019 4.350 -0.001 0.000 0.292 15 T C -0.222 174.482 174.700 0.007 0.000 1.043 15 T CA -0.851 61.257 62.100 0.014 0.000 1.003 15 T CB 3.146 71.936 68.868 -0.130 0.000 1.084 15 T HN 0.319 nan 8.240 nan 0.000 0.483 16 Q N 0.982 120.769 119.800 -0.021 0.000 2.565 16 Q HA 0.617 4.957 4.340 -0.001 0.000 0.294 16 Q C -1.623 174.331 176.000 -0.076 0.000 1.005 16 Q CA -1.285 54.486 55.803 -0.053 0.000 0.771 16 Q CB 1.722 30.414 28.738 -0.076 0.000 1.486 16 Q HN 0.563 nan 8.270 nan 0.000 0.422 17 I N 2.448 122.949 120.570 -0.115 0.000 2.312 17 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 17 I C -0.996 175.030 176.117 -0.153 0.000 1.008 17 I CA -0.569 60.669 61.300 -0.103 0.000 1.226 17 I CB 0.299 38.242 38.000 -0.095 0.000 1.371 17 I HN 0.649 nan 8.210 nan 0.000 0.468 18 Y N 4.415 124.659 120.300 -0.094 0.000 2.365 18 Y HA 0.158 4.708 4.550 -0.001 0.000 0.340 18 Y C 1.050 176.885 175.900 -0.108 0.000 1.016 18 Y CA 0.050 58.113 58.100 -0.063 0.000 1.196 18 Y CB 1.050 39.506 38.460 -0.007 0.000 1.167 18 Y HN 0.412 nan 8.280 nan 0.000 0.509 19 T N 5.757 120.326 114.554 0.025 0.000 2.729 19 T HA 0.205 4.554 4.350 -0.001 0.000 0.296 19 T C 1.075 175.763 174.700 -0.020 0.000 0.928 19 T CA -0.266 61.824 62.100 -0.016 0.000 1.045 19 T CB 0.495 69.346 68.868 -0.028 0.000 0.902 19 T HN 0.484 nan 8.240 nan 0.000 0.500 20 I N 2.429 122.947 120.570 -0.087 0.000 2.899 20 I HA 0.111 4.280 4.170 -0.001 0.000 0.257 20 I C 1.438 177.496 176.117 -0.098 0.000 1.115 20 I CA 0.395 61.584 61.300 -0.185 0.000 1.451 20 I CB -1.200 36.558 38.000 -0.404 0.000 1.251 20 I HN 0.642 nan 8.210 nan 0.000 0.456 21 N N 2.628 121.295 118.700 -0.056 0.000 2.707 21 N HA -0.240 4.500 4.740 -0.001 0.000 0.253 21 N C -0.645 174.875 175.510 0.017 0.000 0.998 21 N CA 0.931 53.973 53.050 -0.013 0.000 0.751 21 N CB -0.776 37.707 38.487 -0.008 0.000 0.920 21 N HN 0.569 nan 8.380 nan 0.000 0.539 22 D N -1.324 119.102 120.400 0.043 0.000 2.671 22 D HA 0.329 4.968 4.640 -0.001 0.000 0.273 22 D C -0.885 175.546 176.300 0.219 0.000 1.264 22 D CA -0.569 53.502 54.000 0.119 0.000 0.788 22 D CB 0.789 41.678 40.800 0.148 0.000 1.324 22 D HN 0.348 nan 8.370 nan 0.000 0.424 23 K N 0.682 121.205 120.400 0.205 0.000 2.102 23 K HA 0.539 4.859 4.320 -0.001 0.000 0.244 23 K C 0.133 176.896 176.600 0.271 0.000 1.021 23 K CA -0.684 55.721 56.287 0.197 0.000 0.913 23 K CB 0.798 33.339 32.500 0.067 0.000 1.062 23 K HN 0.363 nan 8.250 nan 0.000 0.485 24 I N 2.431 123.078 120.570 0.130 0.000 2.556 24 I HA -0.080 4.089 4.170 -0.001 0.000 0.284 24 I C 1.121 177.239 176.117 0.001 0.000 1.114 24 I CA -0.342 60.886 61.300 -0.121 0.000 1.418 24 I CB 0.819 38.836 38.000 0.027 0.000 1.394 24 I HN 0.656 nan 8.210 nan 0.000 0.552 25 L N 6.053 127.200 121.223 -0.127 0.000 2.068 25 L HA 0.045 4.385 4.340 -0.001 0.000 0.204 25 L C 0.913 177.847 176.870 0.107 0.000 1.076 25 L CA 1.365 56.218 54.840 0.022 0.000 0.753 25 L CB -0.008 42.047 42.059 -0.006 0.000 0.910 25 L HN 0.766 nan 8.230 nan 0.000 0.439 26 S N -2.139 113.542 115.700 -0.032 0.000 2.540 26 S HA 0.414 4.883 4.470 -0.001 0.000 0.275 26 S C -1.249 173.212 174.600 -0.232 0.000 1.123 26 S CA -0.637 57.500 58.200 -0.106 0.000 0.907 26 S CB 1.102 64.239 63.200 -0.105 0.000 1.081 26 S HN 0.169 nan 8.310 nan 0.000 0.476 27 Y N 1.736 121.666 120.300 -0.616 0.000 2.341 27 Y HA 0.649 5.199 4.550 -0.000 0.000 0.338 27 Y C -0.829 174.866 175.900 -0.341 0.000 0.965 27 Y CA -0.135 57.657 58.100 -0.514 0.000 1.108 27 Y CB 1.991 39.984 38.460 -0.778 0.000 1.180 27 Y HN 0.843 nan 8.280 nan 0.000 0.458 28 T N 6.547 120.655 114.554 -0.744 0.000 2.841 28 T HA 0.289 4.639 4.350 -0.001 0.000 0.285 28 T C -1.442 172.837 174.700 -0.701 0.000 0.991 28 T CA -0.792 60.972 62.100 -0.561 0.000 0.966 28 T CB 1.319 70.006 68.868 -0.302 0.000 0.962 28 T HN 0.702 nan 8.240 nan 0.000 0.438 29 E N 1.868 121.773 120.200 -0.491 0.000 2.234 29 E HA 0.575 4.924 4.350 -0.001 0.000 0.266 29 E C -1.308 175.207 176.600 -0.142 0.000 0.877 29 E CA -0.607 55.602 56.400 -0.319 0.000 0.758 29 E CB 1.493 31.092 29.700 -0.168 0.000 1.170 29 E HN 0.525 nan 8.360 nan 0.000 0.415 30 S N 4.076 119.715 115.700 -0.102 0.000 2.532 30 S HA 0.381 4.851 4.470 -0.001 0.000 0.299 30 S C 0.106 174.685 174.600 -0.035 0.000 1.105 30 S CA -0.665 57.498 58.200 -0.062 0.000 1.018 30 S CB 0.909 64.071 63.200 -0.063 0.000 1.021 30 S HN 0.670 nan 8.310 nan 0.000 0.483 31 M N 3.627 123.213 119.600 -0.023 0.000 2.405 31 M HA 0.598 5.077 4.480 -0.001 0.000 0.292 31 M C 0.443 176.736 176.300 -0.012 0.000 1.111 31 M CA -0.540 54.753 55.300 -0.013 0.000 0.979 31 M CB 0.276 32.873 32.600 -0.005 0.000 1.426 31 M HN 0.488 nan 8.290 nan 0.000 0.509 32 A N 1.804 124.614 122.820 -0.017 0.000 2.511 32 A HA 0.533 4.853 4.320 -0.001 0.000 0.242 32 A C 0.902 178.479 177.584 -0.012 0.000 1.069 32 A CA 0.146 52.174 52.037 -0.015 0.000 0.763 32 A CB -0.368 18.621 19.000 -0.018 0.000 1.001 32 A HN 0.632 nan 8.150 nan 0.000 0.498 33 G N 1.205 110.000 108.800 -0.009 0.000 2.225 33 G HA2 0.338 4.297 3.960 -0.001 0.000 0.245 33 G HA3 0.338 4.297 3.960 -0.001 0.000 0.245 33 G C 0.592 175.488 174.900 -0.006 0.000 1.249 33 G CA 0.428 45.525 45.100 -0.006 0.000 0.919 33 G HN 1.026 nan 8.290 nan 0.000 0.486 34 K N 0.361 120.759 120.400 -0.004 0.000 3.547 34 K HA -0.156 4.164 4.320 -0.001 0.000 0.309 34 K C 0.677 177.274 176.600 -0.004 0.000 1.324 34 K CA 1.207 57.492 56.287 -0.003 0.000 0.988 34 K CB -0.542 31.956 32.500 -0.003 0.000 1.261 34 K HN 0.491 nan 8.250 nan 0.000 0.444 35 R N 1.072 121.567 120.500 -0.008 0.000 2.772 35 R HA 0.110 4.449 4.340 -0.001 0.000 0.358 35 R C -1.032 175.258 176.300 -0.017 0.000 1.143 35 R CA -0.224 55.868 56.100 -0.012 0.000 1.153 35 R CB 0.598 30.887 30.300 -0.019 0.000 1.329 35 R HN 0.161 nan 8.270 nan 0.000 0.615 36 E N 2.583 122.777 120.200 -0.011 0.000 1.858 36 E HA 0.148 4.498 4.350 -0.001 0.000 0.267 36 E C 0.596 177.188 176.600 -0.015 0.000 1.215 36 E CA 0.212 56.604 56.400 -0.013 0.000 0.952 36 E CB 0.298 29.994 29.700 -0.007 0.000 1.058 36 E HN 0.315 nan 8.360 nan 0.000 0.407 37 M N -1.102 118.481 119.600 -0.029 0.000 2.755 37 M HA 0.677 5.156 4.480 -0.001 0.000 0.273 37 M C -1.393 174.862 176.300 -0.075 0.000 1.278 37 M CA -1.219 54.062 55.300 -0.033 0.000 0.819 37 M CB 1.606 34.192 32.600 -0.023 0.000 1.694 37 M HN -0.039 nan 8.290 nan 0.000 0.460 38 V N 1.714 121.582 119.914 -0.077 0.000 2.604 38 V HA 0.624 4.744 4.120 -0.001 0.000 0.305 38 V C -0.840 175.178 176.094 -0.127 0.000 1.043 38 V CA -0.521 61.679 62.300 -0.168 0.000 0.888 38 V CB 2.127 33.883 31.823 -0.111 0.000 0.995 38 V HN 0.731 nan 8.190 nan 0.000 0.429 39 I N 5.676 126.122 120.570 -0.206 0.000 2.433 39 I HA 0.586 4.755 4.170 -0.001 0.000 0.292 39 I C -0.324 175.694 176.117 -0.165 0.000 1.001 39 I CA -0.491 60.732 61.300 -0.129 0.000 1.119 39 I CB 1.753 39.675 38.000 -0.128 0.000 1.289 39 I HN 0.604 nan 8.210 nan 0.000 0.438 40 I N 1.592 122.131 120.570 -0.052 0.000 2.797 40 I HA 0.770 4.939 4.170 -0.001 0.000 0.307 40 I C -0.653 175.392 176.117 -0.120 0.000 1.033 40 I CA -0.299 60.949 61.300 -0.087 0.000 1.071 40 I CB 2.426 40.422 38.000 -0.007 0.000 1.255 40 I HN 0.349 nan 8.210 nan 0.000 0.445 41 T N 3.262 117.640 114.554 -0.292 0.000 2.909 41 T HA 0.679 5.028 4.350 -0.001 0.000 0.299 41 T C -1.134 173.271 174.700 -0.493 0.000 1.073 41 T CA -0.254 61.696 62.100 -0.250 0.000 0.999 41 T CB 1.367 70.143 68.868 -0.154 0.000 1.098 41 T HN 0.442 nan 8.240 nan 0.000 0.477 42 F N 1.160 121.116 119.950 0.009 0.000 2.631 42 F HA 0.451 4.977 4.527 -0.001 0.000 0.328 42 F C 1.517 177.328 175.800 0.018 0.000 1.067 42 F CA -1.141 56.886 58.000 0.044 0.000 0.969 42 F CB 1.530 40.574 39.000 0.073 0.000 1.332 42 F HN 0.526 nan 8.300 nan 0.000 0.490 43 K N -1.028 119.510 120.400 0.230 0.000 2.432 43 K HA -0.024 4.295 4.320 -0.001 0.000 0.196 43 K C 1.391 178.056 176.600 0.109 0.000 1.038 43 K CA 1.281 57.643 56.287 0.125 0.000 0.986 43 K CB -0.205 32.355 32.500 0.100 0.000 0.782 43 K HN 0.605 nan 8.250 nan 0.000 0.485 44 S N 0.427 116.212 115.700 0.141 0.000 2.442 44 S HA -0.013 4.456 4.470 -0.001 0.000 0.236 44 S C 1.635 176.271 174.600 0.060 0.000 1.007 44 S CA 0.876 59.132 58.200 0.093 0.000 0.965 44 S CB -0.579 62.676 63.200 0.092 0.000 0.773 44 S HN 0.686 nan 8.310 nan 0.000 0.504 45 G N 0.327 109.159 108.800 0.053 0.000 2.179 45 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.220 45 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.220 45 G C 0.163 175.025 174.900 -0.063 0.000 0.990 45 G CA -0.091 45.010 45.100 0.001 0.000 0.646 45 G HN 1.346 nan 8.290 nan 0.000 0.517 46 A N 0.609 123.388 122.820 -0.067 0.000 2.454 46 A HA 0.663 4.982 4.320 -0.001 0.000 0.260 46 A C 0.526 177.871 177.584 -0.398 0.000 1.106 46 A CA 1.184 53.026 52.037 -0.325 0.000 0.780 46 A CB 0.383 19.190 19.000 -0.323 0.000 1.044 46 A HN 0.714 nan 8.150 nan 0.000 0.498 47 T N 2.948 117.133 114.554 -0.616 0.000 2.807 47 T HA 0.664 5.013 4.350 -0.001 0.000 0.279 47 T C -0.944 173.330 174.700 -0.710 0.000 0.993 47 T CA 0.110 61.929 62.100 -0.470 0.000 0.970 47 T CB 0.348 69.067 68.868 -0.248 0.000 0.950 47 T HN 0.377 nan 8.240 nan 0.000 0.441 48 F N 1.552 121.511 119.950 0.014 0.000 2.603 48 F HA 0.573 5.100 4.527 -0.001 0.000 0.317 48 F C 0.075 175.883 175.800 0.013 0.000 1.066 48 F CA -1.151 56.863 58.000 0.022 0.000 0.941 48 F CB 1.989 41.028 39.000 0.066 0.000 1.291 48 F HN 0.474 nan 8.300 nan 0.000 0.472 49 Q N 0.094 120.041 119.800 0.246 0.000 2.413 49 Q HA 0.809 5.149 4.340 -0.001 0.000 0.276 49 Q C -1.918 174.169 176.000 0.145 0.000 1.099 49 Q CA -1.158 54.725 55.803 0.135 0.000 0.814 49 Q CB 2.457 31.250 28.738 0.092 0.000 1.379 49 Q HN 0.404 nan 8.270 nan 0.000 0.436 50 V N 2.105 122.076 119.914 0.095 0.000 2.406 50 V HA 0.166 4.285 4.120 -0.001 0.000 0.272 50 V C 0.094 176.235 176.094 0.079 0.000 1.043 50 V CA -0.444 61.912 62.300 0.093 0.000 0.915 50 V CB 0.816 32.675 31.823 0.060 0.000 0.988 50 V HN 0.777 nan 8.190 nan 0.000 0.466 51 E N 2.527 122.797 120.200 0.116 0.000 2.408 51 E HA 0.206 4.556 4.350 -0.001 0.000 0.259 51 E C -0.409 176.236 176.600 0.075 0.000 1.110 51 E CA -0.474 55.997 56.400 0.119 0.000 0.929 51 E CB 1.046 30.873 29.700 0.211 0.000 0.971 51 E HN 0.494 nan 8.360 nan 0.000 0.438 52 V N 4.463 124.419 119.914 0.069 0.000 2.599 52 V HA 0.017 4.137 4.120 -0.001 0.000 0.300 52 V C -1.853 174.296 176.094 0.092 0.000 1.034 52 V CA -1.071 61.258 62.300 0.048 0.000 1.115 52 V CB -0.009 31.835 31.823 0.036 0.000 0.934 52 V HN 0.623 nan 8.190 nan 0.000 0.485 53 P HA 0.350 nan 4.420 nan 0.000 0.267 53 P C 0.088 177.473 177.300 0.141 0.000 1.205 53 P CA 0.483 63.620 63.100 0.062 0.000 0.765 53 P CB 1.074 32.755 31.700 -0.031 0.000 0.828 54 G N 0.913 109.864 108.800 0.251 0.000 2.731 54 G HA2 0.333 4.292 3.960 -0.001 0.000 0.309 54 G HA3 0.333 4.292 3.960 -0.001 0.000 0.309 54 G C 0.740 175.669 174.900 0.048 0.000 1.273 54 G CA 0.048 45.208 45.100 0.099 0.000 0.798 54 G HN 0.338 nan 8.290 nan 0.000 0.509 55 S N -0.436 115.255 115.700 -0.015 0.000 2.447 55 S HA -0.166 4.304 4.470 -0.001 0.000 0.233 55 S C 1.961 176.510 174.600 -0.086 0.000 1.006 55 S CA 1.892 60.072 58.200 -0.034 0.000 0.957 55 S CB -0.219 62.961 63.200 -0.035 0.000 0.773 55 S HN 0.753 nan 8.310 nan 0.000 0.507 56 Q N 1.149 120.836 119.800 -0.187 0.000 2.364 56 Q HA -0.087 4.253 4.340 -0.001 0.000 0.207 56 Q C -0.189 175.598 176.000 -0.355 0.000 0.970 56 Q CA 0.918 56.536 55.803 -0.308 0.000 0.888 56 Q CB -0.632 27.841 28.738 -0.441 0.000 0.951 56 Q HN 0.665 nan 8.270 nan 0.000 0.469 57 H N 1.688 120.713 119.070 -0.075 0.000 2.473 57 H HA 0.361 4.917 4.556 -0.001 0.000 0.327 57 H C 0.467 175.781 175.328 -0.023 0.000 1.105 57 H CA -0.783 55.231 56.048 -0.058 0.000 1.280 57 H CB 1.255 30.988 29.762 -0.048 0.000 1.450 57 H HN 0.277 nan 8.280 nan 0.000 0.492 58 I N -0.836 119.807 120.570 0.122 0.000 2.764 58 I HA 0.118 4.288 4.170 -0.001 0.000 0.294 58 I C 0.736 176.896 176.117 0.071 0.000 1.045 58 I CA -0.621 60.727 61.300 0.079 0.000 1.340 58 I CB 0.885 38.927 38.000 0.071 0.000 1.436 58 I HN 0.278 nan 8.210 nan 0.000 0.567 59 D N 2.087 122.517 120.400 0.050 0.000 2.149 59 D HA -0.197 4.443 4.640 -0.001 0.000 0.194 59 D C 2.321 178.642 176.300 0.034 0.000 1.001 59 D CA 2.195 56.217 54.000 0.037 0.000 0.849 59 D CB -0.102 40.715 40.800 0.029 0.000 0.939 59 D HN 0.806 nan 8.370 nan 0.000 0.449 60 S N -0.151 115.574 115.700 0.042 0.000 2.423 60 S HA -0.151 4.318 4.470 -0.001 0.000 0.231 60 S C 1.818 176.440 174.600 0.037 0.000 1.014 60 S CA 0.677 58.901 58.200 0.040 0.000 0.965 60 S CB -0.304 62.926 63.200 0.049 0.000 0.785 60 S HN 0.307 nan 8.310 nan 0.000 0.495 61 Q N 0.928 120.754 119.800 0.043 0.000 2.297 61 Q HA 0.058 4.397 4.340 -0.001 0.000 0.204 61 Q C 2.028 178.007 176.000 -0.035 0.000 0.962 61 Q CA 0.757 56.574 55.803 0.023 0.000 0.879 61 Q CB -0.105 28.664 28.738 0.052 0.000 0.947 61 Q HN 0.619 nan 8.270 nan 0.000 0.462 62 K N 0.788 121.171 120.400 -0.027 0.000 2.032 62 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 62 K C 1.923 178.504 176.600 -0.031 0.000 1.048 62 K CA 1.250 57.511 56.287 -0.043 0.000 0.927 62 K CB -0.002 32.487 32.500 -0.017 0.000 0.712 62 K HN 0.028 nan 8.250 nan 0.000 0.441 63 K N 0.216 120.610 120.400 -0.011 0.000 2.155 63 K HA -0.045 4.275 4.320 -0.001 0.000 0.203 63 K C 2.083 178.680 176.600 -0.004 0.000 1.052 63 K CA 0.931 57.216 56.287 -0.004 0.000 0.948 63 K CB -0.002 32.500 32.500 0.004 0.000 0.728 63 K HN 0.136 nan 8.250 nan 0.000 0.448 64 A N 1.184 124.002 122.820 -0.003 0.000 1.930 64 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 64 A C 2.042 179.621 177.584 -0.008 0.000 1.175 64 A CA 1.195 53.234 52.037 0.002 0.000 0.627 64 A CB -0.502 18.507 19.000 0.016 0.000 0.815 64 A HN 0.168 nan 8.150 nan 0.000 0.443 65 I N -0.132 120.414 120.570 -0.039 0.000 2.163 65 I HA -0.251 3.919 4.170 -0.001 0.000 0.243 65 I C 2.420 178.526 176.117 -0.019 0.000 1.085 65 I CA 1.418 62.685 61.300 -0.054 0.000 1.347 65 I CB -0.308 37.609 38.000 -0.138 0.000 1.044 65 I HN 0.266 nan 8.210 nan 0.000 0.408 66 E N 0.426 120.616 120.200 -0.016 0.000 2.118 66 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 66 E C 2.132 178.740 176.600 0.013 0.000 0.992 66 E CA 1.086 57.487 56.400 0.002 0.000 0.804 66 E CB -0.461 29.239 29.700 -0.000 0.000 0.741 66 E HN 0.470 nan 8.360 nan 0.000 0.458 67 R N 0.156 120.662 120.500 0.010 0.000 2.066 67 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 67 R C 2.308 178.622 176.300 0.023 0.000 1.131 67 R CA 1.587 57.695 56.100 0.015 0.000 0.955 67 R CB -0.205 30.101 30.300 0.011 0.000 0.851 67 R HN 0.067 nan 8.270 nan 0.000 0.432 68 M N 1.287 120.902 119.600 0.024 0.000 2.159 68 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 68 M C 1.588 177.924 176.300 0.059 0.000 1.063 68 M CA 1.802 57.123 55.300 0.035 0.000 1.110 68 M CB -0.011 32.609 32.600 0.033 0.000 1.374 68 M HN 0.041 nan 8.290 nan 0.000 0.411 69 K N -0.221 120.217 120.400 0.063 0.000 2.097 69 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 69 K C 1.587 178.249 176.600 0.103 0.000 1.049 69 K CA 1.432 57.782 56.287 0.104 0.000 0.933 69 K CB -0.349 32.203 32.500 0.087 0.000 0.717 69 K HN 0.372 nan 8.250 nan 0.000 0.442 70 D N 0.254 120.687 120.400 0.056 0.000 2.104 70 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 70 D C 1.872 178.184 176.300 0.020 0.000 0.994 70 D CA 1.396 55.414 54.000 0.030 0.000 0.830 70 D CB -0.432 40.379 40.800 0.018 0.000 0.959 70 D HN 0.110 nan 8.370 nan 0.000 0.452 71 T N 1.014 115.588 114.554 0.033 0.000 2.777 71 T HA -0.041 4.309 4.350 -0.001 0.000 0.266 71 T C 2.203 176.928 174.700 0.043 0.000 1.040 71 T CA 0.532 62.650 62.100 0.030 0.000 1.141 71 T CB -0.226 68.660 68.868 0.031 0.000 0.868 71 T HN 0.110 nan 8.240 nan 0.000 0.444 72 L N 0.462 121.734 121.223 0.081 0.000 2.093 72 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 72 L C 2.816 179.711 176.870 0.042 0.000 1.085 72 L CA 1.230 56.147 54.840 0.128 0.000 0.755 72 L CB -0.501 41.690 42.059 0.220 0.000 0.904 72 L HN 0.160 nan 8.230 nan 0.000 0.435 73 R N 0.427 120.868 120.500 -0.098 0.000 2.070 73 R HA -0.203 4.137 4.340 -0.001 0.000 0.233 73 R C 2.332 178.515 176.300 -0.194 0.000 1.137 73 R CA 1.685 57.512 56.100 -0.454 0.000 0.945 73 R CB -0.259 29.798 30.300 -0.406 0.000 0.845 73 R HN 0.166 nan 8.270 nan 0.000 0.430 74 I N 0.978 121.494 120.570 -0.089 0.000 2.315 74 I HA -0.187 3.982 4.170 -0.001 0.000 0.248 74 I C 1.646 177.745 176.117 -0.030 0.000 1.117 74 I CA 1.742 63.011 61.300 -0.052 0.000 1.404 74 I CB -0.467 37.514 38.000 -0.031 0.000 1.071 74 I HN 0.202 nan 8.210 nan 0.000 0.419 75 T N -0.147 114.406 114.554 -0.001 0.000 2.684 75 T HA -0.279 4.071 4.350 -0.001 0.000 0.267 75 T C 1.774 176.486 174.700 0.019 0.000 1.036 75 T CA 2.180 64.294 62.100 0.023 0.000 1.148 75 T CB -0.695 68.213 68.868 0.067 0.000 0.863 75 T HN 0.492 nan 8.240 nan 0.000 0.436 76 Y N 1.735 121.991 120.300 -0.075 0.000 2.097 76 Y HA -0.099 4.451 4.550 -0.000 0.000 0.282 76 Y C 2.060 177.910 175.900 -0.083 0.000 1.152 76 Y CA 1.222 59.274 58.100 -0.081 0.000 1.136 76 Y CB -0.565 37.820 38.460 -0.125 0.000 0.975 76 Y HN 0.114 nan 8.280 nan 0.000 0.498 77 L N -0.350 120.809 121.223 -0.108 0.000 2.083 77 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 77 L C 2.316 179.076 176.870 -0.184 0.000 1.083 77 L CA 1.935 56.683 54.840 -0.153 0.000 0.752 77 L CB -0.886 41.146 42.059 -0.046 0.000 0.899 77 L HN 0.419 nan 8.230 nan 0.000 0.433 78 T N -4.373 110.101 114.554 -0.134 0.000 3.129 78 T HA 0.038 4.388 4.350 -0.001 0.000 0.251 78 T C 0.619 175.253 174.700 -0.110 0.000 1.117 78 T CA -0.134 61.907 62.100 -0.099 0.000 1.034 78 T CB -0.095 68.739 68.868 -0.058 0.000 0.968 78 T HN 0.397 nan 8.240 nan 0.000 0.526 79 E N 0.895 120.995 120.200 -0.167 0.000 2.389 79 E HA -0.142 4.207 4.350 -0.001 0.000 0.243 79 E C -0.795 175.772 176.600 -0.055 0.000 1.154 79 E CA 0.371 56.689 56.400 -0.138 0.000 0.723 79 E CB -2.375 27.248 29.700 -0.128 0.000 1.261 79 E HN 0.515 nan 8.360 nan 0.000 0.390 80 T N 1.184 115.719 114.554 -0.031 0.000 2.884 80 T HA 0.146 4.495 4.350 -0.001 0.000 0.298 80 T C 0.440 175.164 174.700 0.040 0.000 0.998 80 T CA -0.296 61.806 62.100 0.003 0.000 1.124 80 T CB 1.194 70.066 68.868 0.007 0.000 0.931 80 T HN 0.127 nan 8.240 nan 0.000 0.531 81 K N 4.179 124.602 120.400 0.040 0.000 2.349 81 K HA 0.231 4.550 4.320 -0.001 0.000 0.289 81 K C -0.323 176.316 176.600 0.064 0.000 1.064 81 K CA -0.311 56.012 56.287 0.060 0.000 0.947 81 K CB 0.173 32.696 32.500 0.037 0.000 1.007 81 K HN 0.540 nan 8.250 nan 0.000 0.478 82 I N 4.208 124.840 120.570 0.103 0.000 2.441 82 I HA -0.050 4.120 4.170 -0.001 0.000 0.287 82 I C 1.091 177.215 176.117 0.012 0.000 1.049 82 I CA -0.114 61.229 61.300 0.072 0.000 1.381 82 I CB 1.272 39.352 38.000 0.133 0.000 1.409 82 I HN 0.804 nan 8.210 nan 0.000 0.523 83 D N 5.356 125.751 120.400 -0.009 0.000 2.255 83 D HA 0.058 4.698 4.640 -0.001 0.000 0.224 83 D C 0.159 176.427 176.300 -0.053 0.000 0.997 83 D CA 1.420 55.404 54.000 -0.026 0.000 0.906 83 D CB 0.464 41.252 40.800 -0.020 0.000 1.047 83 D HN 0.376 nan 8.370 nan 0.000 0.458 84 K N -0.340 120.024 120.400 -0.059 0.000 2.385 84 K HA 0.561 4.880 4.320 -0.001 0.000 0.248 84 K C -1.069 175.463 176.600 -0.113 0.000 0.955 84 K CA -0.738 55.501 56.287 -0.080 0.000 0.816 84 K CB 2.640 35.099 32.500 -0.067 0.000 1.250 84 K HN 0.043 nan 8.250 nan 0.000 0.434 85 L N 1.530 122.659 121.223 -0.157 0.000 2.341 85 L HA 0.416 4.756 4.340 -0.001 0.000 0.278 85 L C -0.740 176.007 176.870 -0.205 0.000 1.005 85 L CA -1.002 53.695 54.840 -0.239 0.000 0.818 85 L CB 1.848 43.617 42.059 -0.484 0.000 1.259 85 L HN 0.693 nan 8.230 nan 0.000 0.418 86 C N 5.594 124.759 119.300 -0.224 0.000 2.265 86 C HA 0.689 5.149 4.460 -0.001 0.000 0.332 86 C C 0.166 174.953 174.990 -0.337 0.000 1.248 86 C CA -0.483 58.387 59.018 -0.247 0.000 1.727 86 C CB -0.203 27.375 27.740 -0.270 0.000 2.348 86 C HN 0.582 nan 8.230 nan 0.000 0.519 87 V N 4.837 124.602 119.914 -0.249 0.000 2.914 87 V HA 0.691 4.811 4.120 -0.001 0.000 0.314 87 V C -0.731 175.286 176.094 -0.128 0.000 1.084 87 V CA -0.895 61.298 62.300 -0.179 0.000 0.963 87 V CB 1.645 33.470 31.823 0.004 0.000 1.025 87 V HN 0.897 nan 8.190 nan 0.000 0.432 88 W N 3.664 124.996 121.300 0.053 0.000 2.335 88 W HA 0.349 5.009 4.660 -0.001 0.000 0.306 88 W C 0.354 176.939 176.519 0.110 0.000 1.216 88 W CA -0.154 57.232 57.345 0.069 0.000 1.237 88 W CB 1.273 30.759 29.460 0.044 0.000 1.243 88 W HN 1.011 nan 8.180 nan 0.000 0.493 89 N N 1.063 119.952 118.700 0.315 0.000 2.251 89 N HA -0.124 4.616 4.740 -0.001 0.000 0.217 89 N C 0.339 175.966 175.510 0.195 0.000 1.124 89 N CA -0.067 53.133 53.050 0.249 0.000 0.843 89 N CB -0.479 38.142 38.487 0.224 0.000 1.024 89 N HN 0.239 nan 8.380 nan 0.000 0.501 90 N N 0.216 119.036 118.700 0.200 0.000 2.276 90 N HA 0.033 4.772 4.740 -0.001 0.000 0.212 90 N C -0.465 175.102 175.510 0.094 0.000 1.127 90 N CA 0.059 53.184 53.050 0.125 0.000 0.834 90 N CB 0.335 38.881 38.487 0.099 0.000 1.014 90 N HN 0.017 nan 8.380 nan 0.000 0.491 91 K N -0.225 120.251 120.400 0.127 0.000 2.395 91 K HA 0.466 4.785 4.320 -0.001 0.000 0.247 91 K C -0.875 175.785 176.600 0.098 0.000 0.973 91 K CA -0.429 55.915 56.287 0.096 0.000 0.828 91 K CB 1.896 34.461 32.500 0.107 0.000 1.272 91 K HN -0.093 nan 8.250 nan 0.000 0.439 92 T N 3.223 117.816 114.554 0.064 0.000 2.847 92 T HA 0.392 4.741 4.350 -0.001 0.000 0.291 92 T C -2.364 172.356 174.700 0.034 0.000 0.998 92 T CA -1.322 60.806 62.100 0.046 0.000 0.967 92 T CB 1.551 70.435 68.868 0.026 0.000 0.954 92 T HN 0.296 nan 8.240 nan 0.000 0.441 93 P HA 0.299 nan 4.420 nan 0.000 0.274 93 P C -0.122 177.250 177.300 0.119 0.000 1.256 93 P CA -0.799 62.321 63.100 0.033 0.000 0.795 93 P CB 0.468 32.162 31.700 -0.010 0.000 1.038 94 N N -0.422 118.381 118.700 0.171 0.000 2.345 94 N HA 0.043 4.783 4.740 -0.001 0.000 0.243 94 N C 0.103 175.820 175.510 0.345 0.000 1.246 94 N CA 0.446 53.677 53.050 0.301 0.000 0.863 94 N CB -0.194 38.546 38.487 0.421 0.000 1.096 94 N HN 0.269 nan 8.380 nan 0.000 0.446 95 S N 1.301 117.204 115.700 0.337 0.000 2.462 95 S HA 0.460 4.930 4.470 -0.001 0.000 0.294 95 S C 0.091 174.877 174.600 0.311 0.000 1.144 95 S CA -0.846 57.565 58.200 0.350 0.000 1.088 95 S CB 0.167 63.623 63.200 0.427 0.000 1.009 95 S HN 0.351 nan 8.310 nan 0.000 0.484 96 I N 4.709 125.391 120.570 0.186 0.000 2.517 96 I HA 0.163 4.333 4.170 -0.001 0.000 0.285 96 I C 1.199 177.308 176.117 -0.014 0.000 1.106 96 I CA -0.195 61.106 61.300 0.001 0.000 1.402 96 I CB 1.053 39.045 38.000 -0.013 0.000 1.399 96 I HN 0.855 nan 8.210 nan 0.000 0.535 97 A N 5.526 128.113 122.820 -0.387 0.000 2.014 97 A HA 0.679 4.999 4.320 -0.001 0.000 0.210 97 A C 0.850 178.234 177.584 -0.333 0.000 1.188 97 A CA 0.771 52.413 52.037 -0.659 0.000 0.731 97 A CB 0.256 18.305 19.000 -1.584 0.000 0.858 97 A HN 0.761 nan 8.150 nan 0.000 0.464 98 A N -1.167 121.487 122.820 -0.277 0.000 2.612 98 A HA 0.679 4.999 4.320 -0.001 0.000 0.293 98 A C -1.284 176.215 177.584 -0.142 0.000 1.075 98 A CA -0.244 51.691 52.037 -0.171 0.000 0.680 98 A CB 0.637 19.537 19.000 -0.167 0.000 1.279 98 A HN 0.696 nan 8.150 nan 0.000 0.411 99 I N 0.722 121.240 120.570 -0.088 0.000 2.865 99 I HA 0.765 4.935 4.170 -0.001 0.000 0.302 99 I C -0.443 175.647 176.117 -0.045 0.000 1.140 99 I CA -0.295 60.966 61.300 -0.066 0.000 1.021 99 I CB 2.331 40.315 38.000 -0.027 0.000 1.233 99 I HN 1.020 nan 8.210 nan 0.000 0.427 100 S N 6.335 122.012 115.700 -0.038 0.000 2.546 100 S HA 0.799 5.268 4.470 -0.001 0.000 0.274 100 S C -1.028 173.565 174.600 -0.013 0.000 1.121 100 S CA -0.865 57.320 58.200 -0.026 0.000 0.887 100 S CB 1.957 65.137 63.200 -0.033 0.000 1.094 100 S HN 0.601 nan 8.310 nan 0.000 0.474 101 M N 1.811 121.408 119.600 -0.005 0.000 2.393 101 M HA 0.551 5.031 4.480 -0.001 0.000 0.299 101 M C -0.936 175.364 176.300 -0.001 0.000 1.103 101 M CA -0.190 55.112 55.300 0.004 0.000 0.910 101 M CB 2.524 35.131 32.600 0.012 0.000 1.659 101 M HN 0.903 nan 8.290 nan 0.000 0.445 102 E N 1.969 122.169 120.200 0.000 0.000 2.248 102 E HA 0.575 4.925 4.350 -0.001 0.000 0.267 102 E C -1.460 175.140 176.600 0.000 0.000 0.877 102 E CA -0.678 55.721 56.400 -0.002 0.000 0.759 102 E CB 1.865 31.562 29.700 -0.005 0.000 1.182 102 E HN 0.422 nan 8.360 nan 0.000 0.418 103 K N 0.000 120.399 120.400 -0.001 0.000 2.780 103 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 103 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 103 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543