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 2za4_1_B DATA FIRST_RESID 0 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWA ALTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTXNGAES VLQVFREAKA EGADITIILS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.306 55.300 0.009 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 K N 2.780 123.177 120.400 -0.005 0.000 2.202 1 K HA 0.649 4.962 4.320 -0.012 0.000 0.264 1 K C -1.090 175.509 176.600 -0.001 0.000 1.010 1 K CA 0.042 56.319 56.287 -0.018 0.000 0.940 1 K CB 0.998 33.469 32.500 -0.048 0.000 0.983 1 K HN 0.634 nan 8.250 nan 0.000 0.475 2 K N 1.466 121.861 120.400 -0.009 0.000 2.427 2 K HA 0.665 4.977 4.320 -0.012 0.000 0.252 2 K C -1.869 174.722 176.600 -0.016 0.000 0.931 2 K CA -0.842 55.442 56.287 -0.005 0.000 0.793 2 K CB 1.780 34.277 32.500 -0.005 0.000 1.211 2 K HN 0.679 nan 8.250 nan 0.000 0.426 3 A N 3.053 125.860 122.820 -0.021 0.000 2.343 3 A HA 0.638 4.951 4.320 -0.012 0.000 0.316 3 A C -1.303 176.241 177.584 -0.067 0.000 1.104 3 A CA -0.656 51.355 52.037 -0.044 0.000 0.768 3 A CB 1.443 20.419 19.000 -0.039 0.000 1.213 3 A HN 0.383 nan 8.150 nan 0.000 0.456 4 V N 3.880 123.749 119.914 -0.075 0.000 2.495 4 V HA 0.450 4.563 4.120 -0.012 0.000 0.298 4 V C -0.701 175.314 176.094 -0.132 0.000 1.031 4 V CA -0.522 61.731 62.300 -0.078 0.000 0.871 4 V CB 1.589 33.387 31.823 -0.042 0.000 0.988 4 V HN 0.724 nan 8.190 nan 0.000 0.432 5 I N 3.722 124.185 120.570 -0.179 0.000 2.382 5 I HA 0.377 4.539 4.170 -0.012 0.000 0.286 5 I C -0.154 175.888 176.117 -0.125 0.000 1.002 5 I CA -0.607 60.516 61.300 -0.294 0.000 1.135 5 I CB 1.496 39.030 38.000 -0.777 0.000 1.288 5 I HN 0.638 nan 8.210 nan 0.000 0.448 6 N N 4.730 123.387 118.700 -0.072 0.000 2.602 6 N HA 0.226 4.958 4.740 -0.012 0.000 0.238 6 N C 1.591 177.127 175.510 0.043 0.000 1.084 6 N CA -0.098 52.958 53.050 0.010 0.000 0.952 6 N CB 1.167 39.653 38.487 -0.001 0.000 1.244 6 N HN 0.807 nan 8.380 nan 0.000 0.512 7 G N 1.808 110.702 108.800 0.156 0.000 2.507 7 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.221 7 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.221 7 G C 1.363 176.327 174.900 0.106 0.000 1.119 7 G CA 0.771 46.008 45.100 0.228 0.000 0.751 7 G HN 0.619 nan 8.290 nan 0.000 0.574 8 E N 0.673 120.914 120.200 0.070 0.000 2.516 8 E HA -0.062 4.281 4.350 -0.012 0.000 0.199 8 E C 1.670 178.285 176.600 0.023 0.000 1.069 8 E CA 0.625 57.048 56.400 0.038 0.000 0.876 8 E CB -0.270 29.449 29.700 0.031 0.000 0.843 8 E HN 0.611 nan 8.360 nan 0.000 0.530 9 Q N 0.195 120.007 119.800 0.021 0.000 2.281 9 Q HA 0.334 4.667 4.340 -0.012 0.000 0.215 9 Q C 0.259 176.261 176.000 0.003 0.000 0.867 9 Q CA -0.159 55.648 55.803 0.007 0.000 0.940 9 Q CB 0.855 29.591 28.738 -0.003 0.000 1.111 9 Q HN 0.262 nan 8.270 nan 0.000 0.513 10 I N 2.755 123.332 120.570 0.012 0.000 2.379 10 I HA 0.080 4.242 4.170 -0.012 0.000 0.290 10 I C 1.219 177.345 176.117 0.014 0.000 1.063 10 I CA 0.124 61.431 61.300 0.011 0.000 1.351 10 I CB 0.637 38.656 38.000 0.032 0.000 1.410 10 I HN 0.163 nan 8.210 nan 0.000 0.505 11 R N 3.745 124.252 120.500 0.012 0.000 2.437 11 R HA 0.306 4.639 4.340 -0.012 0.000 0.257 11 R C 0.029 176.339 176.300 0.016 0.000 0.927 11 R CA -0.106 56.001 56.100 0.012 0.000 1.078 11 R CB 0.397 30.703 30.300 0.010 0.000 1.161 11 R HN 0.636 nan 8.270 nan 0.000 0.529 12 S N -0.949 114.765 115.700 0.023 0.000 2.615 12 S HA 0.182 4.644 4.470 -0.012 0.000 0.268 12 S C 0.205 174.832 174.600 0.046 0.000 1.146 12 S CA -0.888 57.332 58.200 0.033 0.000 0.818 12 S CB 0.702 63.923 63.200 0.035 0.000 1.111 12 S HN -0.007 nan 8.310 nan 0.000 0.465 13 I N 1.787 122.395 120.570 0.064 0.000 2.394 13 I HA 0.001 4.163 4.170 -0.012 0.000 0.251 13 I C 2.432 178.636 176.117 0.145 0.000 1.136 13 I CA 2.214 63.567 61.300 0.089 0.000 1.425 13 I CB -0.391 37.682 38.000 0.120 0.000 1.079 13 I HN 0.849 nan 8.210 nan 0.000 0.425 14 S N -0.000 115.781 115.700 0.135 0.000 2.356 14 S HA -0.255 4.208 4.470 -0.012 0.000 0.223 14 S C 2.003 176.681 174.600 0.129 0.000 1.032 14 S CA 1.888 60.179 58.200 0.152 0.000 1.005 14 S CB -0.598 62.653 63.200 0.085 0.000 0.867 14 S HN 0.634 nan 8.310 nan 0.000 0.449 15 D N 0.406 120.850 120.400 0.074 0.000 2.144 15 D HA -0.091 4.541 4.640 -0.012 0.000 0.199 15 D C 1.888 178.203 176.300 0.026 0.000 0.984 15 D CA 0.942 54.968 54.000 0.044 0.000 0.834 15 D CB -0.383 40.431 40.800 0.024 0.000 0.955 15 D HN 0.379 nan 8.370 nan 0.000 0.465 16 L N 0.274 121.500 121.223 0.005 0.000 2.046 16 L HA -0.147 4.186 4.340 -0.012 0.000 0.208 16 L C 2.092 178.920 176.870 -0.070 0.000 1.077 16 L CA 1.874 56.668 54.840 -0.077 0.000 0.747 16 L CB -0.906 41.093 42.059 -0.101 0.000 0.896 16 L HN 0.220 nan 8.230 nan 0.000 0.432 17 H N -0.517 118.613 119.070 0.099 0.000 2.389 17 H HA -0.095 4.452 4.556 -0.015 0.000 0.299 17 H C 2.183 177.609 175.328 0.163 0.000 1.081 17 H CA 1.717 57.883 56.048 0.197 0.000 1.345 17 H CB 0.046 29.941 29.762 0.222 0.000 1.393 17 H HN 0.568 nan 8.280 nan 0.000 0.520 18 Q N -0.250 119.671 119.800 0.201 0.000 2.124 18 Q HA -0.094 4.238 4.340 -0.012 0.000 0.202 18 Q C 2.162 178.181 176.000 0.030 0.000 0.977 18 Q CA 1.731 57.600 55.803 0.109 0.000 0.850 18 Q CB 0.000 28.779 28.738 0.069 0.000 0.901 18 Q HN 0.371 nan 8.270 nan 0.000 0.429 19 T N 1.549 116.100 114.554 -0.004 0.000 2.777 19 T HA -0.082 4.260 4.350 -0.012 0.000 0.266 19 T C 1.911 176.561 174.700 -0.083 0.000 1.040 19 T CA 0.791 62.856 62.100 -0.059 0.000 1.141 19 T CB -0.165 68.642 68.868 -0.102 0.000 0.868 19 T HN 0.164 nan 8.240 nan 0.000 0.444 20 L N 0.752 121.928 121.223 -0.078 0.000 2.046 20 L HA -0.095 4.237 4.340 -0.012 0.000 0.208 20 L C 2.725 179.495 176.870 -0.166 0.000 1.077 20 L CA 1.348 56.132 54.840 -0.093 0.000 0.747 20 L CB -0.477 41.566 42.059 -0.027 0.000 0.896 20 L HN 0.225 nan 8.230 nan 0.000 0.432 21 K N 0.520 120.802 120.400 -0.198 0.000 2.063 21 K HA -0.272 4.040 4.320 -0.012 0.000 0.208 21 K C 2.226 178.725 176.600 -0.169 0.000 1.048 21 K CA 1.689 57.804 56.287 -0.288 0.000 0.928 21 K CB 0.092 32.511 32.500 -0.134 0.000 0.713 21 K HN -0.043 nan 8.250 nan 0.000 0.442 22 K N 0.945 121.286 120.400 -0.098 0.000 2.007 22 K HA -0.081 4.232 4.320 -0.012 0.000 0.206 22 K C 1.990 178.553 176.600 -0.061 0.000 1.047 22 K CA 1.507 57.753 56.287 -0.069 0.000 0.937 22 K CB -0.076 32.394 32.500 -0.049 0.000 0.718 22 K HN 0.079 nan 8.250 nan 0.000 0.438 23 E N 0.354 120.513 120.200 -0.068 0.000 2.118 23 E HA -0.137 4.206 4.350 -0.012 0.000 0.195 23 E C 1.697 178.275 176.600 -0.037 0.000 0.992 23 E CA 1.131 57.498 56.400 -0.056 0.000 0.804 23 E CB -0.026 29.629 29.700 -0.076 0.000 0.741 23 E HN 0.347 nan 8.360 nan 0.000 0.458 24 L N -0.230 120.969 121.223 -0.041 0.000 2.592 24 L HA 0.248 4.581 4.340 -0.012 0.000 0.227 24 L C 0.707 177.611 176.870 0.057 0.000 1.127 24 L CA 0.147 54.988 54.840 0.003 0.000 0.884 24 L CB -0.067 41.993 42.059 0.002 0.000 1.065 24 L HN -0.046 nan 8.230 nan 0.000 0.457 25 A N 0.861 123.685 122.820 0.006 0.000 2.610 25 A HA -0.204 4.109 4.320 -0.012 0.000 0.299 25 A C 0.414 178.013 177.584 0.026 0.000 1.487 25 A CA 0.468 52.531 52.037 0.043 0.000 0.743 25 A CB -2.297 16.776 19.000 0.123 0.000 1.070 25 A HN 0.356 nan 8.150 nan 0.000 0.439 26 L N -0.707 120.359 121.223 -0.260 0.000 2.472 26 L HA 0.342 4.674 4.340 -0.012 0.000 0.260 26 L C -1.513 174.879 176.870 -0.798 0.000 1.209 26 L CA -1.995 52.429 54.840 -0.693 0.000 0.817 26 L CB -0.091 41.529 42.059 -0.733 0.000 1.106 26 L HN 0.195 nan 8.230 nan 0.000 0.479 27 P HA -0.025 nan 4.420 nan 0.000 0.268 27 P C 0.205 177.051 177.300 -0.756 0.000 1.208 27 P CA -0.189 62.243 63.100 -1.114 0.000 0.777 27 P CB 0.400 31.116 31.700 -1.639 0.000 0.875 28 E N 1.584 121.477 120.200 -0.513 0.000 2.171 28 E HA -0.275 4.068 4.350 -0.012 0.000 0.197 28 E C 0.820 177.321 176.600 -0.166 0.000 0.997 28 E CA 1.533 57.788 56.400 -0.242 0.000 0.810 28 E CB -0.927 28.713 29.700 -0.100 0.000 0.738 28 E HN 0.648 nan 8.360 nan 0.000 0.467 29 Y N -0.918 119.345 120.300 -0.061 0.000 2.471 29 Y HA 0.185 4.731 4.550 -0.006 0.000 0.286 29 Y C 0.302 176.186 175.900 -0.027 0.000 1.188 29 Y CA -1.373 56.700 58.100 -0.044 0.000 1.286 29 Y CB -1.143 37.285 38.460 -0.054 0.000 1.072 29 Y HN -0.041 nan 8.280 nan 0.000 0.517 30 Y N 2.959 123.093 120.300 -0.278 0.000 2.954 30 Y HA 0.071 4.615 4.550 -0.010 0.000 0.351 30 Y C 1.630 177.495 175.900 -0.058 0.000 1.282 30 Y CA 0.260 58.256 58.100 -0.174 0.000 1.614 30 Y CB 0.765 39.088 38.460 -0.228 0.000 1.183 30 Y HN 0.361 nan 8.280 nan 0.000 0.566 31 G N 3.658 112.154 108.800 -0.506 0.000 2.559 31 G HA2 -0.162 3.791 3.960 -0.012 0.000 0.216 31 G HA3 -0.162 3.791 3.960 -0.012 0.000 0.216 31 G C 0.337 174.804 174.900 -0.722 0.000 1.126 31 G CA 0.495 45.303 45.100 -0.486 0.000 0.778 31 G HN 0.931 nan 8.290 nan 0.000 0.543 32 E N -0.608 118.753 120.200 -1.397 0.000 2.297 32 E HA -0.231 4.111 4.350 -0.012 0.000 0.228 32 E C -0.162 175.699 176.600 -1.231 0.000 1.213 32 E CA 0.616 56.332 56.400 -1.140 0.000 0.712 32 E CB -1.603 27.824 29.700 -0.455 0.000 1.202 32 E HN 0.877 nan 8.360 nan 0.000 0.376 33 N N -2.067 116.029 118.700 -1.005 0.000 2.825 33 N HA 0.378 5.111 4.740 -0.012 0.000 0.253 33 N C 0.389 175.850 175.510 -0.082 0.000 1.426 33 N CA -0.955 51.819 53.050 -0.461 0.000 0.851 33 N CB 0.428 38.769 38.487 -0.243 0.000 1.470 33 N HN -0.078 nan 8.380 nan 0.000 0.517 34 L N -0.535 120.748 121.223 0.101 0.000 2.083 34 L HA -0.112 4.221 4.340 -0.012 0.000 0.209 34 L C 0.961 177.928 176.870 0.161 0.000 1.083 34 L CA 1.399 56.348 54.840 0.182 0.000 0.752 34 L CB -0.454 41.690 42.059 0.142 0.000 0.899 34 L HN 0.647 nan 8.230 nan 0.000 0.433 35 D N 0.242 120.697 120.400 0.092 0.000 2.149 35 D HA -0.115 4.517 4.640 -0.012 0.000 0.201 35 D C 2.228 178.627 176.300 0.166 0.000 0.972 35 D CA 1.443 55.518 54.000 0.126 0.000 0.835 35 D CB 0.166 41.002 40.800 0.059 0.000 0.966 35 D HN 0.326 nan 8.370 nan 0.000 0.476 36 A N 1.093 123.951 122.820 0.063 0.000 1.930 36 A HA -0.121 4.191 4.320 -0.012 0.000 0.217 36 A C 2.151 179.905 177.584 0.284 0.000 1.175 36 A CA 0.736 52.812 52.037 0.065 0.000 0.627 36 A CB -0.523 18.312 19.000 -0.276 0.000 0.815 36 A HN 0.195 nan 8.150 nan 0.000 0.443 37 L N -0.781 120.637 121.223 0.326 0.000 2.027 37 L HA -0.121 4.212 4.340 -0.012 0.000 0.206 37 L C 2.270 179.264 176.870 0.207 0.000 1.074 37 L CA 2.103 57.155 54.840 0.353 0.000 0.745 37 L CB -0.799 41.461 42.059 0.335 0.000 0.898 37 L HN 0.692 nan 8.230 nan 0.000 0.433 38 W N 0.478 121.811 121.300 0.055 0.000 2.338 38 W HA -0.270 4.383 4.660 -0.012 0.000 0.304 38 W C 2.115 178.671 176.519 0.061 0.000 1.212 38 W CA 2.015 59.376 57.345 0.026 0.000 1.264 38 W CB -0.217 29.261 29.460 0.029 0.000 1.142 38 W HN 0.380 nan 8.180 nan 0.000 0.512 39 A N 0.987 123.888 122.820 0.136 0.000 1.933 39 A HA -0.091 4.222 4.320 -0.012 0.000 0.218 39 A C 2.150 179.744 177.584 0.017 0.000 1.175 39 A CA 2.593 54.661 52.037 0.052 0.000 0.628 39 A CB -1.252 17.839 19.000 0.151 0.000 0.814 39 A HN 0.337 nan 8.150 nan 0.000 0.444 40 A N -0.416 122.444 122.820 0.066 0.000 1.929 40 A HA 0.087 4.399 4.320 -0.012 0.000 0.216 40 A C 2.053 179.651 177.584 0.024 0.000 1.176 40 A CA 1.253 53.331 52.037 0.069 0.000 0.628 40 A CB -0.465 18.543 19.000 0.014 0.000 0.816 40 A HN 0.461 nan 8.150 nan 0.000 0.444 41 L N -0.103 121.062 121.223 -0.097 0.000 2.291 41 L HA -0.066 4.266 4.340 -0.012 0.000 0.214 41 L C 2.380 179.164 176.870 -0.143 0.000 1.120 41 L CA 1.603 56.382 54.840 -0.102 0.000 0.799 41 L CB -0.482 41.446 42.059 -0.220 0.000 0.925 41 L HN 0.633 nan 8.230 nan 0.000 0.446 42 T N -5.248 109.108 114.554 -0.329 0.000 3.001 42 T HA 0.182 4.524 4.350 -0.012 0.000 0.251 42 T C 1.216 175.854 174.700 -0.104 0.000 1.040 42 T CA 0.500 62.412 62.100 -0.313 0.000 0.985 42 T CB 0.700 69.194 68.868 -0.623 0.000 1.011 42 T HN 0.247 nan 8.240 nan 0.000 0.509 43 G N -0.684 108.104 108.800 -0.021 0.000 4.658 43 G HA2 0.388 4.340 3.960 -0.012 0.000 0.279 43 G HA3 0.388 4.340 3.960 -0.012 0.000 0.279 43 G C 0.124 175.144 174.900 0.201 0.000 0.997 43 G CA -0.322 44.821 45.100 0.071 0.000 0.765 43 G HN 0.373 nan 8.290 nan 0.000 0.442 44 W N -0.042 121.209 121.300 -0.082 0.000 5.465 44 W HA 0.145 4.794 4.660 -0.019 0.000 0.160 44 W C -0.825 175.597 176.519 -0.160 0.000 1.373 44 W CA 0.243 57.530 57.345 -0.097 0.000 1.891 44 W CB 0.169 29.575 29.460 -0.090 0.000 0.552 44 W HN -0.125 nan 8.180 nan 0.000 1.112 45 V N 4.035 123.915 119.914 -0.057 0.000 2.673 45 V HA -0.036 4.077 4.120 -0.012 0.000 0.303 45 V C 0.122 175.830 176.094 -0.644 0.000 1.046 45 V CA 1.052 63.165 62.300 -0.311 0.000 1.126 45 V CB 0.652 32.323 31.823 -0.254 0.000 0.934 45 V HN 0.006 nan 8.190 nan 0.000 0.487 46 E N 3.220 123.046 120.200 -0.623 0.000 2.204 46 E HA 0.494 4.837 4.350 -0.012 0.000 0.276 46 E C -1.490 174.715 176.600 -0.657 0.000 0.974 46 E CA -0.457 55.611 56.400 -0.554 0.000 0.815 46 E CB 1.512 31.010 29.700 -0.336 0.000 1.119 46 E HN 0.595 nan 8.360 nan 0.000 0.393 47 Y N 1.109 121.380 120.300 -0.049 0.000 2.567 47 Y HA 0.341 4.885 4.550 -0.010 0.000 0.333 47 Y C -1.700 174.185 175.900 -0.025 0.000 1.106 47 Y CA -2.436 55.650 58.100 -0.024 0.000 1.157 47 Y CB 0.239 38.690 38.460 -0.015 0.000 1.277 47 Y HN 0.433 nan 8.280 nan 0.000 0.490 48 P HA 0.259 nan 4.420 nan 0.000 0.271 48 P C -1.460 175.945 177.300 0.176 0.000 1.218 48 P CA -0.207 63.013 63.100 0.200 0.000 0.780 48 P CB 1.416 33.178 31.700 0.102 0.000 0.901 49 L N 2.732 124.113 121.223 0.263 0.000 2.386 49 L HA 0.458 4.790 4.340 -0.012 0.000 0.271 49 L C -1.152 175.799 176.870 0.136 0.000 0.993 49 L CA -0.794 54.156 54.840 0.183 0.000 0.819 49 L CB 2.281 44.499 42.059 0.264 0.000 1.294 49 L HN 0.114 nan 8.230 nan 0.000 0.414 50 V N 5.768 125.725 119.914 0.073 0.000 2.357 50 V HA 0.420 4.533 4.120 -0.012 0.000 0.284 50 V C -0.536 175.570 176.094 0.020 0.000 1.018 50 V CA -0.479 61.848 62.300 0.045 0.000 0.841 50 V CB 1.389 33.228 31.823 0.027 0.000 0.991 50 V HN 0.661 nan 8.190 nan 0.000 0.437 51 L N 5.150 126.372 121.223 -0.002 0.000 2.262 51 L HA 0.540 4.872 4.340 -0.012 0.000 0.288 51 L C -0.019 176.831 176.870 -0.033 0.000 1.035 51 L CA 0.289 55.086 54.840 -0.073 0.000 0.820 51 L CB 1.134 43.056 42.059 -0.229 0.000 1.204 51 L HN 0.745 nan 8.230 nan 0.000 0.424 52 E N 5.204 125.395 120.200 -0.015 0.000 2.081 52 E HA 0.111 4.454 4.350 -0.012 0.000 0.276 52 E C -1.676 174.983 176.600 0.099 0.000 0.950 52 E CA -0.623 55.802 56.400 0.042 0.000 0.776 52 E CB 0.673 30.390 29.700 0.029 0.000 1.094 52 E HN 0.649 nan 8.360 nan 0.000 0.402 53 W N 6.875 128.153 121.300 -0.037 0.000 2.298 53 W HA 0.323 4.984 4.660 0.002 0.000 0.327 53 W C -0.678 175.875 176.519 0.055 0.000 0.988 53 W CA -1.089 56.266 57.345 0.016 0.000 1.448 53 W CB 0.407 29.903 29.460 0.061 0.000 1.243 53 W HN 0.561 nan 8.180 nan 0.000 0.388 54 R N 4.001 124.721 120.500 0.367 0.000 2.490 54 R HA 0.128 4.460 4.340 -0.012 0.000 0.278 54 R C 0.665 177.132 176.300 0.279 0.000 1.069 54 R CA -0.317 55.927 56.100 0.240 0.000 1.080 54 R CB 0.553 30.933 30.300 0.135 0.000 1.030 54 R HN 0.267 nan 8.270 nan 0.000 0.491 55 Q N 1.575 121.478 119.800 0.172 0.000 2.435 55 Q HA -0.268 4.065 4.340 -0.012 0.000 0.312 55 Q C 0.286 176.359 176.000 0.121 0.000 1.333 55 Q CA 0.565 56.443 55.803 0.124 0.000 0.883 55 Q CB -1.433 27.361 28.738 0.094 0.000 1.170 55 Q HN 0.739 nan 8.270 nan 0.000 0.443 56 F N 1.877 121.784 119.950 -0.072 0.000 2.161 56 F HA -0.241 4.278 4.527 -0.014 0.000 0.300 56 F C 2.208 177.888 175.800 -0.201 0.000 1.089 56 F CA 2.245 60.040 58.000 -0.343 0.000 1.282 56 F CB 0.245 38.877 39.000 -0.614 0.000 1.010 56 F HN 0.347 nan 8.300 nan 0.000 0.485 57 E N 0.238 120.424 120.200 -0.023 0.000 2.130 57 E HA -0.308 4.034 4.350 -0.012 0.000 0.196 57 E C 1.888 178.407 176.600 -0.136 0.000 0.998 57 E CA 1.801 58.167 56.400 -0.057 0.000 0.806 57 E CB -1.065 28.645 29.700 0.015 0.000 0.738 57 E HN 0.625 nan 8.360 nan 0.000 0.459 58 Q N 0.606 120.347 119.800 -0.099 0.000 2.083 58 Q HA -0.031 4.301 4.340 -0.012 0.000 0.198 58 Q C 2.430 178.362 176.000 -0.114 0.000 0.969 58 Q CA 1.486 57.246 55.803 -0.071 0.000 0.838 58 Q CB 0.022 28.752 28.738 -0.014 0.000 0.900 58 Q HN 0.253 nan 8.270 nan 0.000 0.436 59 S N 1.112 116.707 115.700 -0.174 0.000 2.382 59 S HA -0.168 4.295 4.470 -0.012 0.000 0.228 59 S C 1.783 176.214 174.600 -0.282 0.000 1.027 59 S CA 1.174 59.279 58.200 -0.159 0.000 0.991 59 S CB -0.140 63.041 63.200 -0.032 0.000 0.823 59 S HN 0.284 nan 8.310 nan 0.000 0.469 60 K N 0.845 120.944 120.400 -0.501 0.000 2.057 60 K HA -0.137 4.176 4.320 -0.012 0.000 0.207 60 K C 2.274 178.783 176.600 -0.152 0.000 1.049 60 K CA 1.109 57.182 56.287 -0.357 0.000 0.931 60 K CB -0.050 32.260 32.500 -0.316 0.000 0.714 60 K HN 0.206 nan 8.250 nan 0.000 0.440 61 Q N 0.665 120.392 119.800 -0.122 0.000 1.990 61 Q HA -0.100 4.233 4.340 -0.012 0.000 0.200 61 Q C 2.228 178.203 176.000 -0.042 0.000 0.980 61 Q CA 1.328 57.094 55.803 -0.062 0.000 0.832 61 Q CB -0.277 28.433 28.738 -0.047 0.000 0.897 61 Q HN 0.386 nan 8.270 nan 0.000 0.427 62 L N 0.668 121.867 121.223 -0.040 0.000 2.450 62 L HA -0.112 4.221 4.340 -0.012 0.000 0.224 62 L C 0.470 177.332 176.870 -0.013 0.000 1.149 62 L CA 0.398 55.227 54.840 -0.019 0.000 0.816 62 L CB -0.695 41.357 42.059 -0.012 0.000 0.932 62 L HN 0.233 nan 8.230 nan 0.000 0.449 66 G N 0.166 109.002 108.800 0.060 0.000 2.464 66 G HA2 0.334 4.287 3.960 -0.012 0.000 0.217 66 G HA3 0.334 4.287 3.960 -0.012 0.000 0.217 66 G C 1.835 176.821 174.900 0.142 0.000 1.138 66 G CA 2.068 47.227 45.100 0.097 0.000 0.793 66 G HN 1.114 nan 8.290 nan 0.000 0.539 67 A N 0.941 123.829 122.820 0.114 0.000 1.902 67 A HA -0.005 4.307 4.320 -0.012 0.000 0.217 67 A C 2.144 179.910 177.584 0.304 0.000 1.181 67 A CA 2.122 54.277 52.037 0.196 0.000 0.623 67 A CB -0.348 18.539 19.000 -0.188 0.000 0.818 67 A HN 0.350 nan 8.150 nan 0.000 0.443 68 E N 0.670 121.019 120.200 0.248 0.000 2.110 68 E HA -0.143 4.200 4.350 -0.012 0.000 0.193 68 E C 2.236 178.958 176.600 0.203 0.000 0.988 68 E CA 1.651 58.208 56.400 0.261 0.000 0.804 68 E CB -0.306 29.497 29.700 0.173 0.000 0.745 68 E HN 0.698 nan 8.360 nan 0.000 0.458 69 S N -1.044 114.768 115.700 0.186 0.000 2.383 69 S HA -0.108 4.354 4.470 -0.012 0.000 0.227 69 S C 2.106 176.847 174.600 0.235 0.000 1.026 69 S CA 1.136 59.438 58.200 0.170 0.000 0.981 69 S CB -0.517 62.767 63.200 0.141 0.000 0.818 69 S HN 0.118 nan 8.310 nan 0.000 0.472 70 V N 1.706 121.810 119.914 0.317 0.000 2.323 70 V HA -0.050 4.063 4.120 -0.012 0.000 0.244 70 V C 2.488 178.931 176.094 0.582 0.000 1.041 70 V CA 1.616 64.169 62.300 0.422 0.000 1.025 70 V CB -0.821 31.277 31.823 0.460 0.000 0.656 70 V HN 0.500 nan 8.190 nan 0.000 0.451 71 L N 0.144 121.706 121.223 0.564 0.000 2.042 71 L HA -0.230 4.103 4.340 -0.012 0.000 0.210 71 L C 2.419 179.494 176.870 0.340 0.000 1.076 71 L CA 1.961 57.076 54.840 0.459 0.000 0.749 71 L CB -0.760 41.340 42.059 0.069 0.000 0.893 71 L HN 0.356 nan 8.230 nan 0.000 0.432 72 Q N -1.252 118.690 119.800 0.237 0.000 2.135 72 Q HA -0.183 4.150 4.340 -0.012 0.000 0.204 72 Q C 2.165 178.284 176.000 0.199 0.000 0.981 72 Q CA 1.838 57.742 55.803 0.167 0.000 0.856 72 Q CB -0.228 28.578 28.738 0.112 0.000 0.902 72 Q HN 0.495 nan 8.270 nan 0.000 0.425 73 V N 0.028 120.085 119.914 0.238 0.000 2.427 73 V HA -0.228 3.885 4.120 -0.012 0.000 0.248 73 V C 1.753 177.990 176.094 0.238 0.000 1.051 73 V CA 1.606 64.040 62.300 0.223 0.000 1.048 73 V CB -0.535 31.402 31.823 0.191 0.000 0.666 73 V HN 0.266 nan 8.190 nan 0.000 0.456 74 F N 0.555 120.654 119.950 0.248 0.000 2.146 74 F HA -0.105 4.413 4.527 -0.015 0.000 0.298 74 F C 2.598 178.495 175.800 0.162 0.000 1.096 74 F CA 1.567 59.693 58.000 0.210 0.000 1.275 74 F CB -0.401 38.722 39.000 0.206 0.000 1.008 74 F HN -0.010 nan 8.300 nan 0.000 0.480 75 R N -0.121 120.571 120.500 0.320 0.000 2.092 75 R HA -0.176 4.157 4.340 -0.012 0.000 0.231 75 R C 2.112 178.511 176.300 0.165 0.000 1.119 75 R CA 1.490 57.703 56.100 0.189 0.000 0.970 75 R CB -0.497 29.877 30.300 0.122 0.000 0.864 75 R HN 0.381 nan 8.270 nan 0.000 0.440 76 E N 0.943 121.261 120.200 0.196 0.000 2.072 76 E HA -0.164 4.179 4.350 -0.012 0.000 0.191 76 E C 1.958 178.748 176.600 0.317 0.000 0.985 76 E CA 1.072 57.591 56.400 0.198 0.000 0.801 76 E CB -0.021 29.758 29.700 0.132 0.000 0.750 76 E HN 0.340 nan 8.360 nan 0.000 0.452 77 A N 1.543 124.600 122.820 0.394 0.000 1.933 77 A HA -0.232 4.080 4.320 -0.012 0.000 0.218 77 A C 2.120 179.741 177.584 0.061 0.000 1.175 77 A CA 1.821 53.988 52.037 0.216 0.000 0.628 77 A CB -0.517 18.497 19.000 0.025 0.000 0.814 77 A HN 0.242 nan 8.150 nan 0.000 0.444 78 K N -0.313 120.134 120.400 0.079 0.000 2.026 78 K HA -0.066 4.247 4.320 -0.012 0.000 0.208 78 K C 2.105 178.718 176.600 0.022 0.000 1.048 78 K CA 1.246 57.544 56.287 0.018 0.000 0.929 78 K CB -0.346 32.190 32.500 0.059 0.000 0.713 78 K HN 0.347 nan 8.250 nan 0.000 0.439 79 A N 1.093 123.951 122.820 0.063 0.000 1.972 79 A HA -0.103 4.209 4.320 -0.012 0.000 0.219 79 A C 1.260 178.877 177.584 0.054 0.000 1.169 79 A CA 1.315 53.384 52.037 0.052 0.000 0.635 79 A CB -0.174 18.862 19.000 0.060 0.000 0.810 79 A HN 0.322 nan 8.150 nan 0.000 0.446 80 E N -0.957 119.295 120.200 0.088 0.000 2.311 80 E HA 0.297 4.640 4.350 -0.012 0.000 0.198 80 E C 1.047 177.662 176.600 0.025 0.000 1.115 80 E CA 0.518 56.974 56.400 0.094 0.000 1.140 80 E CB -0.218 29.614 29.700 0.220 0.000 1.204 80 E HN 0.714 nan 8.360 nan 0.000 0.446 81 G N 0.865 109.652 108.800 -0.022 0.000 2.259 81 G HA2 -0.281 3.671 3.960 -0.012 0.000 0.217 81 G HA3 -0.281 3.671 3.960 -0.012 0.000 0.217 81 G C 0.611 175.410 174.900 -0.169 0.000 1.001 81 G CA -0.140 44.919 45.100 -0.068 0.000 0.627 81 G HN 0.503 nan 8.290 nan 0.000 0.501 82 A N 0.755 123.407 122.820 -0.280 0.000 2.492 82 A HA 0.479 4.791 4.320 -0.012 0.000 0.254 82 A C 0.291 177.576 177.584 -0.498 0.000 1.091 82 A CA 0.720 52.361 52.037 -0.661 0.000 0.768 82 A CB 0.308 18.794 19.000 -0.857 0.000 1.028 82 A HN 0.363 nan 8.150 nan 0.000 0.498 83 D N 2.974 123.088 120.400 -0.476 0.000 2.508 83 D HA 0.324 4.957 4.640 -0.012 0.000 0.224 83 D C -0.469 175.791 176.300 -0.067 0.000 1.171 83 D CA 0.337 54.241 54.000 -0.160 0.000 1.006 83 D CB -0.476 40.307 40.800 -0.029 0.000 1.073 83 D HN 0.391 nan 8.370 nan 0.000 0.513 84 I N 1.717 122.256 120.570 -0.051 0.000 2.474 84 I HA 0.241 4.403 4.170 -0.012 0.000 0.294 84 I C 0.150 176.305 176.117 0.063 0.000 1.005 84 I CA -0.631 60.715 61.300 0.076 0.000 1.113 84 I CB 2.328 40.408 38.000 0.134 0.000 1.289 84 I HN -0.038 nan 8.210 nan 0.000 0.436 85 T N 6.733 121.329 114.554 0.070 0.000 2.786 85 T HA 0.590 4.933 4.350 -0.012 0.000 0.283 85 T C -0.256 174.464 174.700 0.033 0.000 0.992 85 T CA -0.313 61.812 62.100 0.041 0.000 0.954 85 T CB 0.888 69.776 68.868 0.033 0.000 0.934 85 T HN 0.247 nan 8.240 nan 0.000 0.440 86 I N 4.296 124.877 120.570 0.020 0.000 2.354 86 I HA 0.429 4.591 4.170 -0.012 0.000 0.292 86 I C -0.482 175.632 176.117 -0.005 0.000 0.989 86 I CA -0.895 60.405 61.300 0.001 0.000 1.188 86 I CB 1.269 39.266 38.000 -0.006 0.000 1.342 86 I HN 0.346 nan 8.210 nan 0.000 0.457 87 I N 7.644 128.219 120.570 0.009 0.000 2.382 87 I HA 0.319 4.481 4.170 -0.012 0.000 0.285 87 I C -0.275 175.860 176.117 0.030 0.000 1.007 87 I CA -0.468 60.839 61.300 0.012 0.000 1.142 87 I CB 1.412 39.424 38.000 0.021 0.000 1.289 87 I HN 0.421 nan 8.210 nan 0.000 0.453 88 L N 6.694 127.909 121.223 -0.012 0.000 2.288 88 L HA 0.321 4.653 4.340 -0.012 0.000 0.283 88 L C 0.714 177.591 176.870 0.012 0.000 1.072 88 L CA -0.095 54.732 54.840 -0.022 0.000 0.862 88 L CB 0.530 42.498 42.059 -0.152 0.000 1.245 88 L HN 0.667 nan 8.230 nan 0.000 0.432 89 S N 0.000 115.736 115.700 0.060 0.000 2.498 89 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 89 S CA 0.000 58.231 58.200 0.051 0.000 1.107 89 S CB 0.000 63.230 63.200 0.050 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517