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 2ce1_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDIQRGATLF NRACAACHDT GGNIIQPGAT LFTKDLERNG VDTEEEIYRV DATA SEQUENCE TYFGKGRMPG FGEKcTPRGQ cTFGPRLQDE EIKLLAEFVK FQADQGWPTV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.788 176.870 -0.136 0.000 1.165 3 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 3 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 4 D N 2.217 122.569 120.400 -0.079 0.000 2.435 4 D HA 0.183 4.825 4.640 0.003 0.000 0.230 4 D C 1.229 177.498 176.300 -0.052 0.000 1.215 4 D CA -0.004 53.957 54.000 -0.065 0.000 0.947 4 D CB 0.715 41.488 40.800 -0.044 0.000 1.048 4 D HN 0.071 nan 8.370 nan 0.000 0.512 5 I N 3.153 123.683 120.570 -0.067 0.000 2.226 5 I HA -0.280 3.892 4.170 0.003 0.000 0.245 5 I C 2.619 178.755 176.117 0.032 0.000 1.100 5 I CA 1.336 62.646 61.300 0.018 0.000 1.374 5 I CB -1.604 36.376 38.000 -0.033 0.000 1.057 5 I HN 0.530 nan 8.210 nan 0.000 0.413 6 Q N 0.901 120.696 119.800 -0.009 0.000 2.119 6 Q HA -0.207 4.135 4.340 0.003 0.000 0.201 6 Q C 2.435 178.394 176.000 -0.068 0.000 0.972 6 Q CA 1.771 57.562 55.803 -0.021 0.000 0.847 6 Q CB -0.978 27.753 28.738 -0.012 0.000 0.903 6 Q HN 0.522 nan 8.270 nan 0.000 0.433 7 R N -0.475 119.983 120.500 -0.071 0.000 2.075 7 R HA -0.044 4.298 4.340 0.003 0.000 0.232 7 R C 2.603 178.813 176.300 -0.151 0.000 1.126 7 R CA 1.434 57.483 56.100 -0.084 0.000 0.963 7 R CB -0.726 29.539 30.300 -0.057 0.000 0.858 7 R HN 0.545 nan 8.270 nan 0.000 0.435 8 G N -0.020 108.661 108.800 -0.199 0.000 2.418 8 G HA2 -0.264 3.698 3.960 0.003 0.000 0.217 8 G HA3 -0.264 3.698 3.960 0.003 0.000 0.217 8 G C 1.498 175.859 174.900 -0.899 0.000 1.158 8 G CA 0.756 45.617 45.100 -0.397 0.000 0.771 8 G HN 0.470 nan 8.290 nan 0.000 0.545 9 A N 0.365 122.650 122.820 -0.892 0.000 1.877 9 A HA -0.033 4.289 4.320 0.003 0.000 0.216 9 A C 2.539 179.973 177.584 -0.250 0.000 1.186 9 A CA 2.509 54.133 52.037 -0.688 0.000 0.620 9 A CB -1.028 17.886 19.000 -0.143 0.000 0.822 9 A HN 0.295 nan 8.150 nan 0.000 0.443 10 T N 0.034 114.488 114.554 -0.166 0.000 2.708 10 T HA -0.140 4.213 4.350 0.003 0.000 0.266 10 T C 1.835 176.484 174.700 -0.084 0.000 1.037 10 T CA 1.562 63.613 62.100 -0.082 0.000 1.146 10 T CB -0.359 68.471 68.868 -0.063 0.000 0.865 10 T HN 0.286 nan 8.240 nan 0.000 0.435 11 L N 0.576 121.727 121.223 -0.120 0.000 2.056 11 L HA 0.117 4.459 4.340 0.003 0.000 0.207 11 L C 2.007 178.818 176.870 -0.098 0.000 1.078 11 L CA 1.502 56.278 54.840 -0.106 0.000 0.749 11 L CB -0.961 41.034 42.059 -0.107 0.000 0.901 11 L HN 0.251 nan 8.230 nan 0.000 0.433 12 F N 0.453 120.250 119.950 -0.255 0.000 2.126 12 F HA -0.287 4.242 4.527 0.003 0.000 0.299 12 F C 2.394 178.151 175.800 -0.071 0.000 1.096 12 F CA 2.047 59.953 58.000 -0.157 0.000 1.255 12 F CB -0.388 38.503 39.000 -0.181 0.000 0.997 12 F HN 0.323 nan 8.300 nan 0.000 0.479 13 N N 0.498 119.245 118.700 0.079 0.000 2.120 13 N HA -0.240 4.502 4.740 0.003 0.000 0.188 13 N C 1.929 177.391 175.510 -0.080 0.000 1.024 13 N CA 1.952 55.027 53.050 0.042 0.000 0.852 13 N CB -0.275 38.258 38.487 0.077 0.000 1.003 13 N HN 0.515 nan 8.380 nan 0.000 0.424 14 R N -1.045 119.398 120.500 -0.094 0.000 2.173 14 R HA 0.273 4.615 4.340 0.003 0.000 0.208 14 R C 1.623 177.841 176.300 -0.137 0.000 1.035 14 R CA 1.132 57.176 56.100 -0.094 0.000 1.004 14 R CB -0.131 30.131 30.300 -0.064 0.000 0.917 14 R HN 0.137 nan 8.270 nan 0.000 0.462 15 A N -0.070 122.619 122.820 -0.219 0.000 2.197 15 A HA 0.216 4.538 4.320 0.003 0.000 0.210 15 A C 1.500 178.863 177.584 -0.368 0.000 1.180 15 A CA 0.273 52.144 52.037 -0.277 0.000 0.846 15 A CB 0.268 19.049 19.000 -0.366 0.000 0.884 15 A HN 0.500 nan 8.150 nan 0.000 0.487 16 C N -2.808 116.198 119.300 -0.490 0.000 3.484 16 C HA 0.465 4.927 4.460 0.003 0.000 0.543 16 C C 2.733 177.390 174.990 -0.554 0.000 1.395 16 C CA 0.064 58.730 59.018 -0.587 0.000 2.412 16 C CB -0.184 26.962 27.740 -0.990 0.000 3.532 16 C HN 0.591 nan 8.230 nan 0.000 0.584 17 A N 1.503 123.965 122.820 -0.596 0.000 1.972 17 A HA 0.146 4.468 4.320 0.003 0.000 0.219 17 A C 2.284 179.794 177.584 -0.124 0.000 1.169 17 A CA 2.067 53.939 52.037 -0.275 0.000 0.635 17 A CB -0.761 18.208 19.000 -0.052 0.000 0.810 17 A HN 0.627 nan 8.150 nan 0.000 0.446 18 A N -1.125 121.618 122.820 -0.129 0.000 1.940 18 A HA -0.187 4.135 4.320 0.003 0.000 0.219 18 A C 2.236 179.754 177.584 -0.110 0.000 1.176 18 A CA 1.830 53.816 52.037 -0.085 0.000 0.631 18 A CB -1.054 17.905 19.000 -0.068 0.000 0.814 18 A HN 0.613 nan 8.150 nan 0.000 0.446 19 C N -1.903 117.289 119.300 -0.180 0.000 2.507 19 C HA 0.131 4.593 4.460 0.003 0.000 0.280 19 C C 1.204 175.972 174.990 -0.370 0.000 1.345 19 C CA 0.056 58.899 59.018 -0.293 0.000 1.736 19 C CB -0.902 26.596 27.740 -0.404 0.000 2.060 19 C HN 0.607 nan 8.230 nan 0.000 0.498 20 H N 0.832 119.847 119.070 -0.092 0.000 2.476 20 H HA 0.173 4.731 4.556 0.003 0.000 0.256 20 H C -0.325 174.964 175.328 -0.064 0.000 1.321 20 H CA -0.237 55.766 56.048 -0.076 0.000 1.056 20 H CB -0.515 29.238 29.762 -0.015 0.000 1.643 20 H HN 0.453 nan 8.280 nan 0.000 0.541 21 D N 2.185 122.593 120.400 0.014 0.000 2.479 21 D HA -0.102 4.540 4.640 0.003 0.000 0.257 21 D C 0.549 176.834 176.300 -0.025 0.000 1.230 21 D CA 1.118 55.133 54.000 0.024 0.000 0.912 21 D CB 0.482 41.288 40.800 0.011 0.000 1.130 21 D HN 0.679 nan 8.370 nan 0.000 0.515 22 T N 1.290 115.849 114.554 0.008 0.000 3.852 22 T HA -0.205 4.147 4.350 0.003 0.000 0.361 22 T C 1.081 175.420 174.700 -0.602 0.000 0.759 22 T CA 1.404 63.459 62.100 -0.076 0.000 1.899 22 T CB -2.222 66.681 68.868 0.059 0.000 1.822 22 T HN 1.297 nan 8.240 nan 0.000 0.778 23 G N -1.728 106.371 108.800 -1.169 0.000 2.176 23 G HA2 0.096 4.058 3.960 0.003 0.000 0.253 23 G HA3 0.096 4.058 3.960 0.003 0.000 0.253 23 G C 0.905 175.198 174.900 -1.011 0.000 0.979 23 G CA 0.540 44.323 45.100 -2.194 0.000 0.641 23 G HN 1.843 nan 8.290 nan 0.000 0.530 24 G N -0.606 107.979 108.800 -0.358 0.000 2.582 24 G HA2 0.498 4.460 3.960 0.003 0.000 0.232 24 G HA3 0.498 4.460 3.960 0.003 0.000 0.232 24 G C -0.085 174.876 174.900 0.102 0.000 1.458 24 G CA 0.329 45.426 45.100 -0.005 0.000 1.062 24 G HN 0.847 nan 8.290 nan 0.000 0.566 25 N N -0.529 118.220 118.700 0.081 0.000 2.812 25 N HA 0.042 4.785 4.740 0.003 0.000 0.262 25 N C 0.643 176.143 175.510 -0.017 0.000 1.241 25 N CA -0.487 52.582 53.050 0.032 0.000 0.854 25 N CB 1.345 39.896 38.487 0.108 0.000 1.506 25 N HN 0.490 nan 8.380 nan 0.000 0.576 26 I N 0.421 120.950 120.570 -0.067 0.000 3.111 26 I HA 0.094 4.266 4.170 0.003 0.000 0.272 26 I C 0.419 176.514 176.117 -0.038 0.000 1.268 26 I CA 0.435 61.710 61.300 -0.042 0.000 1.467 26 I CB 0.092 38.063 38.000 -0.048 0.000 1.087 26 I HN 0.253 nan 8.210 nan 0.000 0.467 27 I N 0.549 121.089 120.570 -0.051 0.000 2.810 27 I HA 0.115 4.287 4.170 0.003 0.000 0.262 27 I C 1.141 177.252 176.117 -0.009 0.000 1.131 27 I CA 0.861 62.141 61.300 -0.033 0.000 1.453 27 I CB -0.661 37.311 38.000 -0.047 0.000 1.161 27 I HN 0.396 nan 8.210 nan 0.000 0.444 28 Q N 1.932 121.733 119.800 0.002 0.000 2.490 28 Q HA 0.347 4.689 4.340 0.003 0.000 0.255 28 Q C -2.556 173.466 176.000 0.037 0.000 0.997 28 Q CA -1.795 54.022 55.803 0.023 0.000 0.709 28 Q CB 2.059 30.818 28.738 0.035 0.000 1.255 28 Q HN -0.026 nan 8.270 nan 0.000 0.486 29 P HA 0.058 nan 4.420 nan 0.000 0.265 29 P C 0.557 177.882 177.300 0.042 0.000 1.187 29 P CA 1.362 64.483 63.100 0.034 0.000 0.766 29 P CB 0.787 32.499 31.700 0.021 0.000 0.820 30 G N 1.873 110.704 108.800 0.051 0.000 2.199 30 G HA2 -0.217 3.745 3.960 0.003 0.000 0.254 30 G HA3 -0.217 3.745 3.960 0.003 0.000 0.254 30 G C 0.517 175.462 174.900 0.075 0.000 0.982 30 G CA 0.127 45.259 45.100 0.054 0.000 0.632 30 G HN 0.831 nan 8.290 nan 0.000 0.529 31 A N 0.789 123.663 122.820 0.090 0.000 3.041 31 A HA 0.703 5.025 4.320 0.003 0.000 0.307 31 A C 0.920 178.592 177.584 0.147 0.000 1.116 31 A CA 1.226 53.330 52.037 0.110 0.000 1.001 31 A CB -0.311 18.753 19.000 0.107 0.000 1.112 31 A HN 1.537 nan 8.150 nan 0.000 0.556 32 T N -2.310 112.333 114.554 0.149 0.000 2.771 32 T HA 0.478 4.830 4.350 0.003 0.000 0.290 32 T C 0.809 175.549 174.700 0.067 0.000 1.005 32 T CA -0.425 61.767 62.100 0.153 0.000 0.944 32 T CB 0.350 69.378 68.868 0.267 0.000 1.147 32 T HN 0.187 nan 8.240 nan 0.000 0.534 33 L N -0.461 120.701 121.223 -0.102 0.000 2.653 33 L HA 0.362 4.704 4.340 0.003 0.000 0.231 33 L C -0.146 176.751 176.870 0.044 0.000 1.153 33 L CA -0.450 54.335 54.840 -0.091 0.000 0.933 33 L CB -0.522 41.424 42.059 -0.189 0.000 1.175 33 L HN 0.458 nan 8.230 nan 0.000 0.473 34 F N 0.320 120.317 119.950 0.078 0.000 2.459 34 F HA 0.046 4.575 4.527 0.003 0.000 0.346 34 F C 2.043 177.915 175.800 0.121 0.000 1.128 34 F CA 0.313 58.409 58.000 0.160 0.000 1.268 34 F CB 0.640 39.686 39.000 0.076 0.000 1.161 34 F HN -0.140 nan 8.300 nan 0.000 0.583 35 T N 0.934 115.669 114.554 0.302 0.000 2.665 35 T HA -0.287 4.065 4.350 0.003 0.000 0.268 35 T C 2.123 176.903 174.700 0.133 0.000 1.035 35 T CA 1.904 64.100 62.100 0.160 0.000 1.151 35 T CB -0.225 68.707 68.868 0.107 0.000 0.862 35 T HN 0.560 nan 8.240 nan 0.000 0.438 36 K N 0.623 121.107 120.400 0.139 0.000 2.044 36 K HA -0.204 4.118 4.320 0.003 0.000 0.210 36 K C 1.809 178.462 176.600 0.088 0.000 1.049 36 K CA 1.999 58.338 56.287 0.086 0.000 0.927 36 K CB -0.121 32.411 32.500 0.054 0.000 0.713 36 K HN 0.201 nan 8.250 nan 0.000 0.443 37 D N 0.556 121.029 120.400 0.122 0.000 2.123 37 D HA -0.084 4.558 4.640 0.003 0.000 0.200 37 D C 2.040 178.397 176.300 0.095 0.000 0.976 37 D CA 0.802 54.865 54.000 0.105 0.000 0.831 37 D CB -0.116 40.762 40.800 0.129 0.000 0.974 37 D HN 0.213 nan 8.370 nan 0.000 0.469 38 L N 0.903 122.191 121.223 0.108 0.000 2.012 38 L HA -0.191 4.151 4.340 0.003 0.000 0.210 38 L C 2.348 179.261 176.870 0.071 0.000 1.073 38 L CA 1.323 56.216 54.840 0.089 0.000 0.748 38 L CB -0.386 41.728 42.059 0.091 0.000 0.891 38 L HN 0.031 nan 8.230 nan 0.000 0.431 39 E N -0.286 119.954 120.200 0.067 0.000 2.051 39 E HA -0.255 4.097 4.350 0.003 0.000 0.192 39 E C 2.334 178.962 176.600 0.046 0.000 0.991 39 E CA 1.039 57.470 56.400 0.051 0.000 0.799 39 E CB -0.115 29.612 29.700 0.045 0.000 0.748 39 E HN 0.300 nan 8.360 nan 0.000 0.449 40 R N 0.836 121.365 120.500 0.048 0.000 2.105 40 R HA -0.111 4.231 4.340 0.003 0.000 0.239 40 R C 1.144 177.470 176.300 0.043 0.000 1.135 40 R CA 1.573 57.698 56.100 0.041 0.000 0.967 40 R CB -0.084 30.240 30.300 0.040 0.000 0.861 40 R HN 0.181 nan 8.270 nan 0.000 0.442 41 N N -1.085 117.646 118.700 0.052 0.000 2.383 41 N HA 0.081 4.823 4.740 0.003 0.000 0.192 41 N C 0.342 175.883 175.510 0.052 0.000 1.141 41 N CA 0.355 53.437 53.050 0.053 0.000 0.851 41 N CB 0.961 39.486 38.487 0.063 0.000 0.976 41 N HN 0.368 nan 8.380 nan 0.000 0.465 42 G N 0.963 109.793 108.800 0.048 0.000 2.147 42 G HA2 -0.264 3.699 3.960 0.003 0.000 0.244 42 G HA3 -0.264 3.699 3.960 0.003 0.000 0.244 42 G C 0.405 175.336 174.900 0.053 0.000 1.005 42 G CA 0.540 45.667 45.100 0.045 0.000 0.713 42 G HN 0.420 nan 8.290 nan 0.000 0.515 43 V N -3.055 116.896 119.914 0.061 0.000 3.017 43 V HA 0.522 4.644 4.120 0.003 0.000 0.354 43 V C 0.347 176.482 176.094 0.070 0.000 1.389 43 V CA 0.516 62.859 62.300 0.071 0.000 1.163 43 V CB 1.009 32.882 31.823 0.083 0.000 1.178 43 V HN 0.104 nan 8.190 nan 0.000 0.547 44 D N 3.232 123.667 120.400 0.059 0.000 3.038 44 D HA 0.288 4.931 4.640 0.003 0.000 0.243 44 D C 0.639 176.965 176.300 0.044 0.000 1.245 44 D CA 0.923 54.954 54.000 0.053 0.000 0.871 44 D CB -0.174 40.654 40.800 0.046 0.000 1.089 44 D HN 0.842 nan 8.370 nan 0.000 0.464 45 T N -3.702 110.884 114.554 0.054 0.000 2.900 45 T HA 0.229 4.581 4.350 0.003 0.000 0.303 45 T C 0.917 175.658 174.700 0.068 0.000 1.142 45 T CA -0.821 61.309 62.100 0.049 0.000 1.007 45 T CB 1.872 70.766 68.868 0.044 0.000 1.156 45 T HN -0.136 nan 8.240 nan 0.000 0.490 46 E N 1.158 121.395 120.200 0.063 0.000 2.097 46 E HA -0.244 4.108 4.350 0.003 0.000 0.196 46 E C 1.673 178.344 176.600 0.118 0.000 1.000 46 E CA 2.249 58.702 56.400 0.088 0.000 0.804 46 E CB -0.052 29.688 29.700 0.065 0.000 0.740 46 E HN 0.930 nan 8.360 nan 0.000 0.454 47 E N -0.120 120.128 120.200 0.079 0.000 2.106 47 E HA -0.177 4.175 4.350 0.003 0.000 0.192 47 E C 1.819 178.505 176.600 0.145 0.000 0.984 47 E CA 0.856 57.304 56.400 0.079 0.000 0.806 47 E CB -0.229 29.485 29.700 0.024 0.000 0.750 47 E HN 0.185 nan 8.360 nan 0.000 0.458 48 E N 0.969 121.243 120.200 0.124 0.000 2.107 48 E HA -0.059 4.293 4.350 0.003 0.000 0.191 48 E C 2.307 179.007 176.600 0.166 0.000 0.982 48 E CA 0.638 57.120 56.400 0.136 0.000 0.809 48 E CB -0.116 29.643 29.700 0.098 0.000 0.756 48 E HN 0.415 nan 8.360 nan 0.000 0.459 49 I N 0.458 121.123 120.570 0.157 0.000 2.226 49 I HA -0.308 3.864 4.170 0.003 0.000 0.245 49 I C 2.511 178.748 176.117 0.200 0.000 1.100 49 I CA 1.229 62.624 61.300 0.158 0.000 1.374 49 I CB -0.381 37.702 38.000 0.138 0.000 1.057 49 I HN 0.076 nan 8.210 nan 0.000 0.413 50 Y N 1.514 121.881 120.300 0.110 0.000 2.128 50 Y HA -0.299 4.253 4.550 0.003 0.000 0.284 50 Y C 2.849 178.851 175.900 0.170 0.000 1.154 50 Y CA 1.619 59.794 58.100 0.126 0.000 1.149 50 Y CB -0.151 38.367 38.460 0.096 0.000 0.976 50 Y HN -0.044 nan 8.280 nan 0.000 0.505 51 R N 0.159 120.911 120.500 0.420 0.000 2.073 51 R HA -0.165 4.177 4.340 0.003 0.000 0.234 51 R C 2.346 178.863 176.300 0.361 0.000 1.134 51 R CA 1.668 58.021 56.100 0.422 0.000 0.952 51 R CB -1.045 29.464 30.300 0.349 0.000 0.850 51 R HN 0.433 nan 8.270 nan 0.000 0.433 52 V N 0.854 120.920 119.914 0.253 0.000 2.515 52 V HA -0.170 3.952 4.120 0.003 0.000 0.250 52 V C 1.827 178.035 176.094 0.190 0.000 1.058 52 V CA 2.338 64.769 62.300 0.219 0.000 1.064 52 V CB -0.322 31.602 31.823 0.168 0.000 0.675 52 V HN 0.446 nan 8.190 nan 0.000 0.461 53 T N -0.989 113.646 114.554 0.135 0.000 2.821 53 T HA -0.197 4.155 4.350 0.003 0.000 0.267 53 T C 1.602 176.339 174.700 0.061 0.000 1.046 53 T CA 2.128 64.288 62.100 0.100 0.000 1.139 53 T CB -0.387 68.472 68.868 -0.015 0.000 0.871 53 T HN 0.682 nan 8.240 nan 0.000 0.454 54 Y N 0.345 120.525 120.300 -0.202 0.000 2.133 54 Y HA -0.038 4.514 4.550 0.002 0.000 0.287 54 Y C 1.621 177.263 175.900 -0.430 0.000 1.134 54 Y CA 1.420 59.267 58.100 -0.423 0.000 1.133 54 Y CB -0.054 38.010 38.460 -0.659 0.000 0.987 54 Y HN 0.162 nan 8.280 nan 0.000 0.502 55 F N -0.284 119.813 119.950 0.246 0.000 2.717 55 F HA 0.358 4.888 4.527 0.004 0.000 0.295 55 F C 1.298 177.128 175.800 0.049 0.000 1.117 55 F CA 0.654 58.747 58.000 0.155 0.000 1.361 55 F CB -0.070 39.032 39.000 0.171 0.000 1.112 55 F HN 0.134 nan 8.300 nan 0.000 0.594 56 G N 1.322 110.241 108.800 0.199 0.000 2.796 56 G HA2 -0.136 3.826 3.960 0.003 0.000 0.571 56 G HA3 -0.136 3.826 3.960 0.003 0.000 0.571 56 G C -0.727 174.252 174.900 0.132 0.000 1.370 56 G CA -0.311 44.862 45.100 0.122 0.000 0.856 56 G HN 0.385 nan 8.290 nan 0.000 0.538 57 K N -0.449 120.008 120.400 0.094 0.000 2.600 57 K HA 0.525 4.848 4.320 0.003 0.000 0.262 57 K C 1.288 177.925 176.600 0.061 0.000 0.935 57 K CA 0.339 56.674 56.287 0.081 0.000 0.866 57 K CB 0.749 33.306 32.500 0.095 0.000 1.354 57 K HN 2.482 nan 8.250 nan 0.000 0.419 58 G N 3.579 112.406 108.800 0.045 0.000 2.689 58 G HA2 -0.402 3.560 3.960 0.003 0.000 0.371 58 G HA3 -0.402 3.560 3.960 0.003 0.000 0.371 58 G C 0.712 175.628 174.900 0.027 0.000 1.062 58 G CA 1.168 46.288 45.100 0.034 0.000 0.873 58 G HN 0.722 nan 8.290 nan 0.000 0.697 59 R N 0.074 120.592 120.500 0.030 0.000 2.317 59 R HA 0.370 4.712 4.340 0.003 0.000 0.208 59 R C 1.286 177.597 176.300 0.019 0.000 0.914 59 R CA -0.077 56.035 56.100 0.019 0.000 1.060 59 R CB 0.031 30.340 30.300 0.017 0.000 1.015 59 R HN 0.495 nan 8.270 nan 0.000 0.498 60 M N 2.297 121.921 119.600 0.040 0.000 2.144 60 M HA 0.309 4.791 4.480 0.003 0.000 0.356 60 M C -2.345 173.961 176.300 0.009 0.000 1.217 60 M CA -2.212 53.124 55.300 0.059 0.000 1.087 60 M CB 1.245 33.924 32.600 0.133 0.000 1.609 60 M HN -0.243 nan 8.290 nan 0.000 0.467 61 P HA 0.224 nan 4.420 nan 0.000 0.271 61 P C -0.383 176.739 177.300 -0.297 0.000 1.218 61 P CA -0.216 62.729 63.100 -0.258 0.000 0.780 61 P CB 0.479 31.902 31.700 -0.461 0.000 0.901 62 G N 0.536 109.154 108.800 -0.303 0.000 2.444 62 G HA2 0.359 4.321 3.960 0.003 0.000 0.268 62 G HA3 0.359 4.321 3.960 0.003 0.000 0.268 62 G C -0.404 174.152 174.900 -0.573 0.000 1.203 62 G CA -0.416 44.527 45.100 -0.262 0.000 0.835 62 G HN 0.372 nan 8.290 nan 0.000 0.543 63 F N 0.682 120.445 119.950 -0.312 0.000 2.706 63 F HA 0.285 4.815 4.527 0.005 0.000 0.308 63 F C 1.885 177.367 175.800 -0.531 0.000 1.095 63 F CA -0.200 57.597 58.000 -0.339 0.000 1.244 63 F CB 0.556 39.405 39.000 -0.251 0.000 1.063 63 F HN 0.567 nan 8.300 nan 0.000 0.582 64 G N 0.341 108.654 108.800 -0.812 0.000 2.491 64 G HA2 0.060 4.022 3.960 0.003 0.000 0.242 64 G HA3 0.060 4.022 3.960 0.003 0.000 0.242 64 G C 0.840 175.247 174.900 -0.823 0.000 1.266 64 G CA -0.269 43.887 45.100 -1.573 0.000 0.844 64 G HN 0.073 nan 8.290 nan 0.000 0.571 65 E N 1.246 121.153 120.200 -0.488 0.000 2.085 65 E HA -0.136 4.216 4.350 0.003 0.000 0.194 65 E C 1.769 178.312 176.600 -0.095 0.000 0.994 65 E CA 1.201 57.498 56.400 -0.172 0.000 0.801 65 E CB 0.055 29.737 29.700 -0.030 0.000 0.743 65 E HN 0.602 nan 8.360 nan 0.000 0.453 66 K N 0.224 120.632 120.400 0.014 0.000 2.410 66 K HA 0.105 4.427 4.320 0.003 0.000 0.200 66 K C 0.482 177.181 176.600 0.165 0.000 1.023 66 K CA -0.336 56.037 56.287 0.145 0.000 1.149 66 K CB 0.131 32.792 32.500 0.269 0.000 0.859 66 K HN 0.005 nan 8.250 nan 0.000 0.514 67 c N 1.521 120.081 118.600 -0.066 0.000 2.611 67 c HA 0.163 4.735 4.570 0.003 0.000 0.416 67 c C 0.588 174.705 174.090 0.045 0.000 1.366 67 c CA 0.779 57.101 56.329 -0.013 0.000 1.761 67 c CB -0.429 41.931 42.510 -0.249 0.000 2.619 67 c HN 0.435 nan 8.230 nan 0.000 0.606 68 T N 6.629 121.262 114.554 0.131 0.000 2.886 68 T HA 0.600 4.952 4.350 0.003 0.000 0.330 68 T C -2.877 171.865 174.700 0.070 0.000 1.488 68 T CA -0.597 61.545 62.100 0.071 0.000 1.054 68 T CB 1.765 70.687 68.868 0.090 0.000 1.348 68 T HN 0.703 nan 8.240 nan 0.000 0.489 69 P HA 0.336 nan 4.420 nan 0.000 0.276 69 P C 0.645 177.916 177.300 -0.048 0.000 1.261 69 P CA -0.497 62.603 63.100 0.001 0.000 0.800 69 P CB 0.880 32.585 31.700 0.008 0.000 1.066 70 R N 0.663 121.132 120.500 -0.051 0.000 2.119 70 R HA -0.150 4.192 4.340 0.003 0.000 0.246 70 R C 2.233 178.379 176.300 -0.257 0.000 1.146 70 R CA 2.392 58.420 56.100 -0.120 0.000 0.962 70 R CB -1.366 28.933 30.300 -0.003 0.000 0.863 70 R HN 0.714 nan 8.270 nan 0.000 0.442 71 G N -0.491 108.249 108.800 -0.101 0.000 2.559 71 G HA2 -0.256 3.706 3.960 0.003 0.000 0.216 71 G HA3 -0.256 3.706 3.960 0.003 0.000 0.216 71 G C 1.152 175.959 174.900 -0.154 0.000 1.126 71 G CA 0.411 45.468 45.100 -0.072 0.000 0.778 71 G HN 0.484 nan 8.290 nan 0.000 0.543 72 Q N -0.637 119.069 119.800 -0.157 0.000 2.319 72 Q HA 0.132 4.474 4.340 0.003 0.000 0.202 72 Q C -0.087 175.783 176.000 -0.217 0.000 0.896 72 Q CA 0.076 55.803 55.803 -0.127 0.000 0.942 72 Q CB 0.093 28.805 28.738 -0.044 0.000 1.083 72 Q HN 0.413 nan 8.270 nan 0.000 0.510 73 c N -0.161 118.221 118.600 -0.364 0.000 2.562 73 c HA 0.427 4.999 4.570 0.003 0.000 0.332 73 c C 0.429 174.122 174.090 -0.661 0.000 1.201 73 c CA -0.897 55.157 56.329 -0.460 0.000 1.803 73 c CB 1.278 43.561 42.510 -0.379 0.000 2.328 73 c HN 0.308 nan 8.230 nan 0.000 0.500 74 T N 0.257 114.388 114.554 -0.704 0.000 2.933 74 T HA 0.029 4.381 4.350 0.003 0.000 0.306 74 T C 0.354 174.755 174.700 -0.499 0.000 1.045 74 T CA 0.614 62.340 62.100 -0.623 0.000 1.143 74 T CB -0.085 68.346 68.868 -0.730 0.000 1.003 74 T HN 0.466 nan 8.240 nan 0.000 0.540 75 F N 3.337 123.195 119.950 -0.153 0.000 2.789 75 F HA 0.286 4.814 4.527 0.001 0.000 0.300 75 F C 1.916 177.672 175.800 -0.073 0.000 1.132 75 F CA 0.033 57.975 58.000 -0.096 0.000 1.404 75 F CB -0.438 38.519 39.000 -0.071 0.000 1.114 75 F HN 0.694 nan 8.300 nan 0.000 0.584 76 G N 0.195 109.028 108.800 0.054 0.000 2.535 76 G HA2 0.355 4.317 3.960 0.003 0.000 0.282 76 G HA3 0.355 4.317 3.960 0.003 0.000 0.282 76 G C -2.384 172.521 174.900 0.008 0.000 1.350 76 G CA -1.009 44.116 45.100 0.042 0.000 1.039 76 G HN -0.131 nan 8.290 nan 0.000 0.509 77 P HA 0.224 nan 4.420 nan 0.000 0.271 77 P C -0.211 177.093 177.300 0.006 0.000 1.216 77 P CA -0.399 62.705 63.100 0.007 0.000 0.776 77 P CB 0.590 32.298 31.700 0.013 0.000 0.881 78 R N 1.777 122.257 120.500 -0.034 0.000 2.738 78 R HA 0.320 4.662 4.340 0.003 0.000 0.268 78 R C 0.316 176.606 176.300 -0.017 0.000 1.062 78 R CA -0.468 55.600 56.100 -0.052 0.000 1.158 78 R CB -0.264 29.964 30.300 -0.120 0.000 1.046 78 R HN 0.521 nan 8.270 nan 0.000 0.493 79 L N 2.244 123.456 121.223 -0.019 0.000 2.357 79 L HA 0.213 4.556 4.340 0.003 0.000 0.273 79 L C 0.853 177.689 176.870 -0.057 0.000 1.080 79 L CA -0.741 54.077 54.840 -0.037 0.000 0.803 79 L CB 0.904 42.926 42.059 -0.060 0.000 1.174 79 L HN 0.213 nan 8.230 nan 0.000 0.443 80 Q N 0.878 120.666 119.800 -0.021 0.000 2.417 80 Q HA 0.019 4.361 4.340 0.003 0.000 0.241 80 Q C 0.268 176.299 176.000 0.052 0.000 1.008 80 Q CA -0.261 55.550 55.803 0.014 0.000 0.901 80 Q CB 0.840 29.592 28.738 0.023 0.000 1.259 80 Q HN 0.504 nan 8.270 nan 0.000 0.489 81 D N 1.218 121.694 120.400 0.126 0.000 2.133 81 D HA -0.221 4.421 4.640 0.003 0.000 0.195 81 D C 1.507 177.944 176.300 0.227 0.000 0.997 81 D CA 1.602 55.751 54.000 0.250 0.000 0.840 81 D CB 0.149 41.106 40.800 0.262 0.000 0.947 81 D HN 0.683 nan 8.370 nan 0.000 0.452 82 E N 0.337 120.616 120.200 0.132 0.000 2.106 82 E HA -0.178 4.174 4.350 0.003 0.000 0.192 82 E C 1.729 178.379 176.600 0.084 0.000 0.984 82 E CA 0.889 57.350 56.400 0.101 0.000 0.806 82 E CB 0.134 29.869 29.700 0.058 0.000 0.750 82 E HN 0.335 nan 8.360 nan 0.000 0.458 83 E N 0.223 120.454 120.200 0.051 0.000 2.072 83 E HA -0.157 4.195 4.350 0.003 0.000 0.191 83 E C 2.168 178.776 176.600 0.013 0.000 0.985 83 E CA 1.140 57.548 56.400 0.013 0.000 0.801 83 E CB -0.043 29.643 29.700 -0.023 0.000 0.750 83 E HN 0.386 nan 8.360 nan 0.000 0.452 84 I N 1.250 121.823 120.570 0.006 0.000 2.315 84 I HA -0.256 3.916 4.170 0.003 0.000 0.248 84 I C 2.578 178.769 176.117 0.123 0.000 1.117 84 I CA 1.003 62.263 61.300 -0.066 0.000 1.404 84 I CB -0.241 37.553 38.000 -0.343 0.000 1.071 84 I HN 0.039 nan 8.210 nan 0.000 0.419 85 K N 1.276 121.866 120.400 0.317 0.000 2.026 85 K HA -0.228 4.095 4.320 0.003 0.000 0.208 85 K C 2.245 178.956 176.600 0.185 0.000 1.048 85 K CA 1.414 57.904 56.287 0.339 0.000 0.929 85 K CB -0.119 32.522 32.500 0.235 0.000 0.713 85 K HN 0.107 nan 8.250 nan 0.000 0.439 86 L N 1.649 122.945 121.223 0.122 0.000 2.042 86 L HA -0.146 4.196 4.340 0.003 0.000 0.210 86 L C 1.948 178.895 176.870 0.127 0.000 1.076 86 L CA 1.556 56.449 54.840 0.088 0.000 0.749 86 L CB -0.431 41.651 42.059 0.038 0.000 0.893 86 L HN 0.243 nan 8.230 nan 0.000 0.432 87 L N -0.682 120.611 121.223 0.117 0.000 2.046 87 L HA -0.189 4.153 4.340 0.003 0.000 0.208 87 L C 2.657 179.667 176.870 0.235 0.000 1.077 87 L CA 1.266 56.213 54.840 0.179 0.000 0.747 87 L CB -0.876 41.239 42.059 0.093 0.000 0.896 87 L HN 0.394 nan 8.230 nan 0.000 0.432 88 A N -0.250 122.686 122.820 0.193 0.000 1.898 88 A HA -0.206 4.116 4.320 0.003 0.000 0.216 88 A C 2.153 179.831 177.584 0.157 0.000 1.181 88 A CA 1.559 53.711 52.037 0.192 0.000 0.620 88 A CB -0.394 18.757 19.000 0.251 0.000 0.819 88 A HN 0.446 nan 8.150 nan 0.000 0.442 89 E N -1.372 118.918 120.200 0.150 0.000 2.077 89 E HA -0.171 4.181 4.350 0.003 0.000 0.193 89 E C 1.756 178.423 176.600 0.113 0.000 0.989 89 E CA 1.297 57.759 56.400 0.104 0.000 0.800 89 E CB -0.279 29.467 29.700 0.076 0.000 0.746 89 E HN 0.690 nan 8.360 nan 0.000 0.452 90 F N 1.231 121.181 119.950 0.001 0.000 2.102 90 F HA -0.224 4.304 4.527 0.003 0.000 0.298 90 F C 2.112 177.848 175.800 -0.107 0.000 1.105 90 F CA 1.124 59.102 58.000 -0.038 0.000 1.239 90 F CB -0.277 38.700 39.000 -0.039 0.000 0.991 90 F HN -0.205 nan 8.300 nan 0.000 0.474 91 V N 0.572 120.479 119.914 -0.011 0.000 2.295 91 V HA -0.315 3.807 4.120 0.003 0.000 0.246 91 V C 2.422 178.387 176.094 -0.216 0.000 1.049 91 V CA 2.261 64.494 62.300 -0.112 0.000 1.024 91 V CB -0.787 31.141 31.823 0.174 0.000 0.648 91 V HN 0.245 nan 8.190 nan 0.000 0.447 92 K N 0.312 120.662 120.400 -0.083 0.000 2.057 92 K HA -0.197 4.125 4.320 0.003 0.000 0.207 92 K C 1.923 178.420 176.600 -0.172 0.000 1.049 92 K CA 1.783 58.022 56.287 -0.080 0.000 0.931 92 K CB -0.754 31.748 32.500 0.002 0.000 0.714 92 K HN 0.376 nan 8.250 nan 0.000 0.440 93 F N 1.348 121.095 119.950 -0.338 0.000 2.075 93 F HA -0.204 4.325 4.527 0.003 0.000 0.297 93 F C 2.026 177.468 175.800 -0.598 0.000 1.113 93 F CA 1.702 59.467 58.000 -0.391 0.000 1.218 93 F CB -0.335 38.453 39.000 -0.354 0.000 0.984 93 F HN 0.100 nan 8.300 nan 0.000 0.472 94 Q N 0.562 119.732 119.800 -1.049 0.000 2.084 94 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 94 Q C 2.538 177.638 176.000 -1.500 0.000 0.978 94 Q CA 1.555 56.385 55.803 -1.622 0.000 0.844 94 Q CB -1.090 26.076 28.738 -2.621 0.000 0.898 94 Q HN 0.559 nan 8.270 nan 0.000 0.426 95 A N 1.571 123.773 122.820 -1.030 0.000 1.902 95 A HA -0.204 4.118 4.320 0.003 0.000 0.217 95 A C 1.741 179.135 177.584 -0.317 0.000 1.181 95 A CA 1.829 53.605 52.037 -0.435 0.000 0.623 95 A CB -0.470 18.492 19.000 -0.064 0.000 0.818 95 A HN 0.236 nan 8.150 nan 0.000 0.443 96 D N -0.301 119.883 120.400 -0.361 0.000 2.182 96 D HA -0.119 4.523 4.640 0.003 0.000 0.201 96 D C 1.897 178.003 176.300 -0.323 0.000 0.986 96 D CA 1.105 54.940 54.000 -0.274 0.000 0.847 96 D CB -0.229 40.421 40.800 -0.250 0.000 0.942 96 D HN 0.458 nan 8.370 nan 0.000 0.467 97 Q N -0.667 118.815 119.800 -0.530 0.000 2.451 97 Q HA 0.144 4.486 4.340 0.003 0.000 0.206 97 Q C 1.179 177.005 176.000 -0.291 0.000 0.947 97 Q CA 0.702 56.220 55.803 -0.475 0.000 0.937 97 Q CB 0.797 29.094 28.738 -0.735 0.000 1.025 97 Q HN 0.342 nan 8.270 nan 0.000 0.511 98 G N 0.368 109.034 108.800 -0.224 0.000 2.137 98 G HA2 -0.252 3.710 3.960 0.003 0.000 0.237 98 G HA3 -0.252 3.710 3.960 0.003 0.000 0.237 98 G C -0.526 174.466 174.900 0.154 0.000 1.002 98 G CA -0.066 45.062 45.100 0.047 0.000 0.702 98 G HN 0.389 nan 8.290 nan 0.000 0.515 99 W N -1.845 119.337 121.300 -0.196 0.000 5.822 99 W HA -0.081 4.581 4.660 0.004 0.000 0.422 99 W C -1.506 174.952 176.519 -0.102 0.000 1.673 99 W CA -0.194 57.015 57.345 -0.227 0.000 0.989 99 W CB -2.146 27.101 29.460 -0.355 0.000 2.899 99 W HN 0.441 nan 8.180 nan 0.000 1.375 100 P HA 0.122 nan 4.420 nan 0.000 0.264 100 P C 0.485 177.832 177.300 0.078 0.000 1.183 100 P CA 0.687 63.796 63.100 0.016 0.000 0.763 100 P CB 0.645 32.312 31.700 -0.055 0.000 0.807 101 T N -1.165 113.442 114.554 0.087 0.000 2.912 101 T HA 0.861 5.213 4.350 0.003 0.000 0.288 101 T C -0.278 174.462 174.700 0.068 0.000 1.030 101 T CA -0.610 61.547 62.100 0.094 0.000 1.020 101 T CB 1.316 70.246 68.868 0.104 0.000 1.056 101 T HN 0.455 nan 8.240 nan 0.000 0.480 102 V N 0.000 119.954 119.914 0.066 0.000 2.409 102 V HA 0.000 4.122 4.120 0.003 0.000 0.244 102 V CA 0.000 nan 62.300 nan 0.000 1.235 102 V CB 0.000 nan 31.823 nan 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556