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 1lti_1_E 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.451 nan 4.420 nan 0.000 0.271 2 P C -0.068 177.238 177.300 0.010 0.000 1.233 2 P CA -0.092 63.017 63.100 0.015 0.000 0.789 2 P CB 0.433 32.149 31.700 0.027 0.000 0.951 3 Q N -0.935 118.868 119.800 0.005 0.000 2.211 3 Q HA 0.139 4.479 4.340 0.000 0.000 0.242 3 Q C 0.056 176.056 176.000 -0.001 0.000 0.825 3 Q CA 0.269 56.074 55.803 0.002 0.000 0.951 3 Q CB 0.804 29.541 28.738 -0.000 0.000 1.130 3 Q HN 0.700 nan 8.270 nan 0.000 0.496 4 T N -3.439 111.114 114.554 -0.002 0.000 2.864 4 T HA 0.406 4.756 4.350 0.000 0.000 0.299 4 T C 0.590 175.284 174.700 -0.009 0.000 1.166 4 T CA -0.790 61.305 62.100 -0.008 0.000 1.007 4 T CB 1.233 70.094 68.868 -0.011 0.000 1.219 4 T HN 0.058 nan 8.240 nan 0.000 0.506 5 I N 0.587 121.145 120.570 -0.020 0.000 2.394 5 I HA -0.128 4.043 4.170 0.000 0.000 0.251 5 I C 2.067 178.166 176.117 -0.030 0.000 1.136 5 I CA 1.461 62.743 61.300 -0.030 0.000 1.425 5 I CB -0.192 37.781 38.000 -0.046 0.000 1.079 5 I HN 0.855 nan 8.210 nan 0.000 0.425 6 T N 0.329 114.868 114.554 -0.026 0.000 2.777 6 T HA -0.169 4.182 4.350 0.000 0.000 0.266 6 T C 1.664 176.358 174.700 -0.010 0.000 1.040 6 T CA 1.399 63.485 62.100 -0.024 0.000 1.141 6 T CB -0.219 68.634 68.868 -0.025 0.000 0.868 6 T HN 0.445 nan 8.240 nan 0.000 0.444 7 E N 0.502 120.699 120.200 -0.004 0.000 2.051 7 E HA -0.115 4.235 4.350 0.000 0.000 0.192 7 E C 2.143 178.756 176.600 0.021 0.000 0.991 7 E CA 0.889 57.291 56.400 0.004 0.000 0.799 7 E CB -0.231 29.470 29.700 0.002 0.000 0.748 7 E HN 0.192 nan 8.360 nan 0.000 0.449 8 L N 0.828 122.071 121.223 0.033 0.000 2.046 8 L HA -0.140 4.200 4.340 0.000 0.000 0.208 8 L C 2.336 179.288 176.870 0.138 0.000 1.077 8 L CA 1.583 56.473 54.840 0.083 0.000 0.747 8 L CB -0.835 41.260 42.059 0.059 0.000 0.896 8 L HN 0.221 nan 8.230 nan 0.000 0.432 9 c N -0.193 118.437 118.600 0.050 0.000 2.425 9 c HA -0.113 4.457 4.570 0.000 0.000 0.277 9 c C 3.027 177.167 174.090 0.084 0.000 1.280 9 c CA 1.249 57.592 56.329 0.023 0.000 1.744 9 c CB -1.205 41.272 42.510 -0.055 0.000 1.989 9 c HN 0.809 nan 8.230 nan 0.000 0.491 10 S N -0.373 115.359 115.700 0.052 0.000 2.607 10 S HA 0.041 4.511 4.470 0.000 0.000 0.224 10 S C 1.081 175.692 174.600 0.018 0.000 0.969 10 S CA 0.604 58.824 58.200 0.034 0.000 0.927 10 S CB -0.693 62.511 63.200 0.007 0.000 0.772 10 S HN 0.779 nan 8.310 nan 0.000 0.533 11 E N -0.117 120.090 120.200 0.012 0.000 2.479 11 E HA 0.173 4.523 4.350 0.000 0.000 0.193 11 E C -0.872 175.494 176.600 -0.390 0.000 1.049 11 E CA 0.063 56.351 56.400 -0.187 0.000 0.870 11 E CB 0.190 29.714 29.700 -0.293 0.000 0.944 11 E HN 0.646 nan 8.360 nan 0.000 0.492 12 Y N -0.159 120.157 120.300 0.027 0.000 2.570 12 Y HA 0.410 4.960 4.550 0.000 0.000 0.345 12 Y C 0.494 176.443 175.900 0.083 0.000 1.014 12 Y CA -1.174 56.975 58.100 0.081 0.000 1.063 12 Y CB 1.128 39.652 38.460 0.107 0.000 1.272 12 Y HN -0.290 nan 8.280 nan 0.000 0.477 13 R N 0.619 121.292 120.500 0.288 0.000 2.500 13 R HA 0.266 4.606 4.340 0.000 0.000 0.277 13 R C -0.315 176.156 176.300 0.284 0.000 1.026 13 R CA -0.487 55.739 56.100 0.210 0.000 1.058 13 R CB 0.554 30.950 30.300 0.161 0.000 1.078 13 R HN 0.928 nan 8.270 nan 0.000 0.509 14 N N -1.223 117.602 118.700 0.209 0.000 2.850 14 N HA -0.193 4.547 4.740 0.000 0.000 0.249 14 N C -0.589 175.065 175.510 0.240 0.000 1.060 14 N CA 1.371 54.565 53.050 0.240 0.000 0.825 14 N CB -0.979 37.689 38.487 0.302 0.000 1.132 14 N HN 0.788 nan 8.380 nan 0.000 0.564 15 T N -1.744 112.880 114.554 0.116 0.000 2.923 15 T HA 0.686 5.036 4.350 0.000 0.000 0.281 15 T C -0.307 174.390 174.700 -0.006 0.000 0.995 15 T CA -0.626 61.452 62.100 -0.037 0.000 0.985 15 T CB 2.406 71.165 68.868 -0.181 0.000 1.114 15 T HN 0.330 nan 8.240 nan 0.000 0.548 16 Q N -0.306 119.472 119.800 -0.036 0.000 2.646 16 Q HA 0.411 4.751 4.340 0.000 0.000 0.260 16 Q C -1.858 174.124 176.000 -0.030 0.000 0.975 16 Q CA -1.062 54.719 55.803 -0.038 0.000 0.936 16 Q CB 0.755 29.463 28.738 -0.049 0.000 1.591 16 Q HN 0.535 nan 8.270 nan 0.000 0.412 17 I N 2.545 123.070 120.570 -0.075 0.000 2.441 17 I HA 0.310 4.480 4.170 0.000 0.000 0.287 17 I C -0.712 175.348 176.117 -0.095 0.000 1.049 17 I CA -0.286 60.980 61.300 -0.057 0.000 1.381 17 I CB 0.108 38.067 38.000 -0.068 0.000 1.409 17 I HN 0.656 nan 8.210 nan 0.000 0.523 18 Y N 3.367 123.600 120.300 -0.110 0.000 2.350 18 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 18 Y C 0.524 176.343 175.900 -0.135 0.000 0.961 18 Y CA -0.547 57.497 58.100 -0.093 0.000 1.100 18 Y CB 1.934 40.331 38.460 -0.106 0.000 1.179 18 Y HN 0.405 nan 8.280 nan 0.000 0.454 19 T N 5.500 120.067 114.554 0.022 0.000 2.728 19 T HA 0.264 4.614 4.350 0.000 0.000 0.296 19 T C 1.043 175.705 174.700 -0.063 0.000 0.940 19 T CA -0.219 61.859 62.100 -0.037 0.000 1.013 19 T CB 0.423 69.268 68.868 -0.038 0.000 0.912 19 T HN 0.479 nan 8.240 nan 0.000 0.484 20 I N 2.587 123.062 120.570 -0.157 0.000 2.685 20 I HA 0.089 4.259 4.170 0.000 0.000 0.251 20 I C 1.436 177.440 176.117 -0.187 0.000 1.102 20 I CA 0.498 61.629 61.300 -0.281 0.000 1.442 20 I CB -1.084 36.529 38.000 -0.645 0.000 1.194 20 I HN 0.673 nan 8.210 nan 0.000 0.448 21 N N 2.563 121.180 118.700 -0.138 0.000 2.714 21 N HA -0.233 4.507 4.740 0.000 0.000 0.252 21 N C -0.710 174.771 175.510 -0.048 0.000 1.014 21 N CA 0.797 53.803 53.050 -0.072 0.000 0.735 21 N CB -0.829 37.631 38.487 -0.046 0.000 0.924 21 N HN 0.507 nan 8.380 nan 0.000 0.540 22 D N -1.073 119.298 120.400 -0.049 0.000 2.622 22 D HA 0.330 4.971 4.640 0.000 0.000 0.255 22 D C -0.775 175.614 176.300 0.150 0.000 1.246 22 D CA -0.591 53.437 54.000 0.046 0.000 0.795 22 D CB 0.896 41.740 40.800 0.073 0.000 1.369 22 D HN 0.360 nan 8.370 nan 0.000 0.425 23 K N 0.819 121.326 120.400 0.178 0.000 2.102 23 K HA 0.512 4.833 4.320 0.000 0.000 0.244 23 K C 0.064 176.860 176.600 0.327 0.000 1.021 23 K CA -0.632 55.769 56.287 0.189 0.000 0.913 23 K CB 0.818 33.359 32.500 0.069 0.000 1.062 23 K HN 0.384 nan 8.250 nan 0.000 0.485 24 I N 2.070 122.776 120.570 0.227 0.000 2.474 24 I HA -0.044 4.126 4.170 0.000 0.000 0.287 24 I C 1.142 177.337 176.117 0.129 0.000 1.048 24 I CA -0.475 60.882 61.300 0.095 0.000 1.383 24 I CB 1.001 39.103 38.000 0.169 0.000 1.412 24 I HN 0.647 nan 8.210 nan 0.000 0.531 25 L N 5.543 126.781 121.223 0.025 0.000 2.084 25 L HA 0.095 4.435 4.340 0.000 0.000 0.202 25 L C 0.929 177.904 176.870 0.174 0.000 1.074 25 L CA 1.338 56.237 54.840 0.098 0.000 0.757 25 L CB 0.010 42.098 42.059 0.048 0.000 0.918 25 L HN 0.772 nan 8.230 nan 0.000 0.444 26 S N -2.151 113.579 115.700 0.049 0.000 2.569 26 S HA 0.489 4.959 4.470 0.000 0.000 0.280 26 S C -1.214 173.289 174.600 -0.162 0.000 1.111 26 S CA -0.595 57.591 58.200 -0.024 0.000 0.887 26 S CB 1.500 64.667 63.200 -0.054 0.000 1.095 26 S HN 0.188 nan 8.310 nan 0.000 0.476 27 Y N 0.893 120.869 120.300 -0.539 0.000 2.391 27 Y HA 0.660 5.210 4.550 -0.000 0.000 0.341 27 Y C -0.974 174.728 175.900 -0.330 0.000 0.965 27 Y CA -0.180 57.603 58.100 -0.528 0.000 1.067 27 Y CB 2.188 40.060 38.460 -0.979 0.000 1.199 27 Y HN 0.863 nan 8.280 nan 0.000 0.450 28 T N 6.274 120.392 114.554 -0.725 0.000 2.881 28 T HA 0.343 4.693 4.350 0.000 0.000 0.290 28 T C -1.528 172.763 174.700 -0.683 0.000 1.000 28 T CA -0.782 60.995 62.100 -0.539 0.000 0.978 28 T CB 1.501 70.193 68.868 -0.293 0.000 0.997 28 T HN 0.707 nan 8.240 nan 0.000 0.443 29 E N 1.423 121.346 120.200 -0.462 0.000 2.293 29 E HA 0.637 4.987 4.350 0.000 0.000 0.270 29 E C -1.441 175.063 176.600 -0.160 0.000 0.879 29 E CA -0.648 55.559 56.400 -0.322 0.000 0.756 29 E CB 1.751 31.321 29.700 -0.217 0.000 1.208 29 E HN 0.541 nan 8.360 nan 0.000 0.428 30 S N 3.503 119.135 115.700 -0.114 0.000 2.548 30 S HA 0.378 4.848 4.470 0.000 0.000 0.276 30 S C -0.169 174.403 174.600 -0.047 0.000 1.129 30 S CA -0.643 57.513 58.200 -0.073 0.000 0.931 30 S CB 0.990 64.145 63.200 -0.075 0.000 1.068 30 S HN 0.652 nan 8.310 nan 0.000 0.480 31 M N 3.315 122.895 119.600 -0.033 0.000 2.496 31 M HA 0.619 5.099 4.480 0.000 0.000 0.330 31 M C 0.312 176.600 176.300 -0.020 0.000 1.133 31 M CA -0.585 54.702 55.300 -0.022 0.000 0.964 31 M CB 0.438 33.030 32.600 -0.014 0.000 1.401 31 M HN 0.487 nan 8.290 nan 0.000 0.520 32 A N 1.661 124.466 122.820 -0.024 0.000 2.450 32 A HA 0.609 4.929 4.320 0.000 0.000 0.255 32 A C 0.892 178.465 177.584 -0.018 0.000 1.096 32 A CA -0.022 52.003 52.037 -0.021 0.000 0.778 32 A CB -0.237 18.748 19.000 -0.025 0.000 1.031 32 A HN 0.635 nan 8.150 nan 0.000 0.494 33 G N 1.767 110.559 108.800 -0.015 0.000 2.138 33 G HA2 0.296 4.256 3.960 0.000 0.000 0.244 33 G HA3 0.296 4.256 3.960 0.000 0.000 0.244 33 G C 0.638 175.530 174.900 -0.013 0.000 1.166 33 G CA 0.415 45.508 45.100 -0.012 0.000 0.902 33 G HN 0.980 nan 8.290 nan 0.000 0.460 34 K N 0.745 121.138 120.400 -0.011 0.000 3.547 34 K HA -0.162 4.158 4.320 0.000 0.000 0.309 34 K C 0.924 177.517 176.600 -0.012 0.000 1.324 34 K CA 1.404 57.685 56.287 -0.010 0.000 0.988 34 K CB -0.834 31.660 32.500 -0.010 0.000 1.261 34 K HN 0.613 nan 8.250 nan 0.000 0.444 35 R N 1.067 121.557 120.500 -0.017 0.000 2.690 35 R HA 0.120 4.461 4.340 0.000 0.000 0.419 35 R C -0.693 175.589 176.300 -0.029 0.000 1.090 35 R CA -0.179 55.907 56.100 -0.023 0.000 1.064 35 R CB 0.502 30.785 30.300 -0.029 0.000 1.391 35 R HN 0.190 nan 8.270 nan 0.000 0.586 36 E N 2.549 122.735 120.200 -0.024 0.000 1.944 36 E HA 0.169 4.519 4.350 0.000 0.000 0.272 36 E C 0.664 177.246 176.600 -0.030 0.000 1.195 36 E CA 0.231 56.615 56.400 -0.027 0.000 0.926 36 E CB 0.339 30.027 29.700 -0.020 0.000 1.051 36 E HN 0.250 nan 8.360 nan 0.000 0.404 37 M N -0.817 118.756 119.600 -0.045 0.000 3.084 37 M HA 0.634 5.114 4.480 0.000 0.000 0.273 37 M C -1.571 174.674 176.300 -0.091 0.000 1.242 37 M CA -1.122 54.149 55.300 -0.048 0.000 0.819 37 M CB 1.395 33.973 32.600 -0.037 0.000 1.625 37 M HN 0.053 nan 8.290 nan 0.000 0.493 38 V N 1.350 121.207 119.914 -0.095 0.000 2.823 38 V HA 0.720 4.840 4.120 0.000 0.000 0.312 38 V C -1.006 174.996 176.094 -0.152 0.000 1.072 38 V CA -0.577 61.612 62.300 -0.185 0.000 0.937 38 V CB 2.358 34.095 31.823 -0.144 0.000 1.013 38 V HN 0.745 nan 8.190 nan 0.000 0.430 39 I N 5.199 125.631 120.570 -0.230 0.000 2.569 39 I HA 0.585 4.756 4.170 0.000 0.000 0.290 39 I C -0.750 175.256 176.117 -0.184 0.000 1.088 39 I CA -0.502 60.706 61.300 -0.153 0.000 1.047 39 I CB 1.982 39.893 38.000 -0.148 0.000 1.237 39 I HN 0.583 nan 8.210 nan 0.000 0.421 40 I N 2.339 122.847 120.570 -0.104 0.000 2.892 40 I HA 0.887 5.057 4.170 0.000 0.000 0.306 40 I C -0.457 175.537 176.117 -0.206 0.000 1.078 40 I CA -0.382 60.831 61.300 -0.145 0.000 1.032 40 I CB 2.492 40.435 38.000 -0.094 0.000 1.229 40 I HN 0.601 nan 8.210 nan 0.000 0.435 41 T N 0.086 114.440 114.554 -0.334 0.000 2.883 41 T HA 0.710 5.060 4.350 0.000 0.000 0.296 41 T C -1.039 173.341 174.700 -0.533 0.000 1.117 41 T CA -0.552 61.361 62.100 -0.311 0.000 1.006 41 T CB 1.785 70.561 68.868 -0.152 0.000 1.191 41 T HN 0.466 nan 8.240 nan 0.000 0.508 42 F N 0.617 120.617 119.950 0.084 0.000 2.579 42 F HA 0.548 5.075 4.527 0.000 0.000 0.324 42 F C 1.628 177.466 175.800 0.064 0.000 1.058 42 F CA -1.495 56.563 58.000 0.097 0.000 0.944 42 F CB 2.218 41.297 39.000 0.132 0.000 1.245 42 F HN 0.852 nan 8.300 nan 0.000 0.477 43 K N -1.129 119.423 120.400 0.254 0.000 2.442 43 K HA -0.081 4.239 4.320 0.000 0.000 0.198 43 K C 1.125 177.807 176.600 0.138 0.000 1.042 43 K CA 1.601 57.978 56.287 0.149 0.000 0.958 43 K CB -0.279 32.294 32.500 0.121 0.000 0.766 43 K HN 0.546 nan 8.250 nan 0.000 0.474 44 S N -0.442 115.370 115.700 0.187 0.000 2.561 44 S HA 0.152 4.622 4.470 0.000 0.000 0.225 44 S C 1.545 176.217 174.600 0.120 0.000 0.977 44 S CA 0.146 58.432 58.200 0.144 0.000 0.926 44 S CB -0.174 63.121 63.200 0.160 0.000 0.769 44 S HN 0.661 nan 8.310 nan 0.000 0.533 45 G N 0.483 109.350 108.800 0.112 0.000 2.176 45 G HA2 -0.253 3.708 3.960 0.000 0.000 0.253 45 G HA3 -0.253 3.708 3.960 0.000 0.000 0.253 45 G C -0.237 174.671 174.900 0.014 0.000 0.979 45 G CA 0.096 45.228 45.100 0.052 0.000 0.641 45 G HN 0.602 nan 8.290 nan 0.000 0.530 46 E N 0.738 120.975 120.200 0.063 0.000 2.354 46 E HA 0.560 4.910 4.350 0.000 0.000 0.269 46 E C -0.105 176.338 176.600 -0.263 0.000 1.036 46 E CA 0.365 56.695 56.400 -0.117 0.000 0.876 46 E CB 0.956 30.683 29.700 0.045 0.000 1.009 46 E HN 0.119 nan 8.360 nan 0.000 0.416 47 T N 2.835 117.002 114.554 -0.646 0.000 2.848 47 T HA 0.541 4.891 4.350 0.000 0.000 0.285 47 T C -1.194 172.987 174.700 -0.864 0.000 0.995 47 T CA -0.595 61.191 62.100 -0.524 0.000 0.970 47 T CB 0.347 69.040 68.868 -0.292 0.000 0.976 47 T HN 0.210 nan 8.240 nan 0.000 0.441 48 F N 1.684 121.608 119.950 -0.043 0.000 2.603 48 F HA 0.641 5.168 4.527 -0.000 0.000 0.317 48 F C 0.117 175.901 175.800 -0.027 0.000 1.066 48 F CA -1.060 56.925 58.000 -0.024 0.000 0.941 48 F CB 2.078 41.082 39.000 0.007 0.000 1.291 48 F HN 0.494 nan 8.300 nan 0.000 0.472 49 Q N -0.270 119.642 119.800 0.186 0.000 2.484 49 Q HA 0.837 5.177 4.340 0.000 0.000 0.285 49 Q C -2.134 173.940 176.000 0.123 0.000 1.097 49 Q CA -1.162 54.698 55.803 0.096 0.000 0.802 49 Q CB 2.526 31.293 28.738 0.048 0.000 1.444 49 Q HN 0.399 nan 8.270 nan 0.000 0.429 50 V N 1.900 121.859 119.914 0.076 0.000 2.328 50 V HA 0.223 4.343 4.120 0.000 0.000 0.278 50 V C -0.180 175.955 176.094 0.068 0.000 1.021 50 V CA -0.535 61.816 62.300 0.086 0.000 0.838 50 V CB 0.986 32.840 31.823 0.051 0.000 0.999 50 V HN 0.762 nan 8.190 nan 0.000 0.447 51 E N 2.489 122.753 120.200 0.108 0.000 2.438 51 E HA 0.140 4.490 4.350 0.000 0.000 0.261 51 E C -0.332 176.311 176.600 0.071 0.000 1.103 51 E CA -0.253 56.207 56.400 0.099 0.000 0.959 51 E CB 1.013 30.804 29.700 0.152 0.000 0.958 51 E HN 0.459 nan 8.360 nan 0.000 0.447 52 V N 4.115 124.065 119.914 0.059 0.000 2.655 52 V HA 0.042 4.162 4.120 0.000 0.000 0.300 52 V C -2.027 174.114 176.094 0.078 0.000 1.044 52 V CA -1.276 61.044 62.300 0.034 0.000 1.095 52 V CB 0.511 32.347 31.823 0.021 0.000 0.952 52 V HN 0.615 nan 8.190 nan 0.000 0.485 53 P HA 0.256 nan 4.420 nan 0.000 0.262 53 P C 0.216 177.621 177.300 0.176 0.000 1.182 53 P CA 0.696 63.790 63.100 -0.010 0.000 0.761 53 P CB 0.527 32.181 31.700 -0.076 0.000 0.795 54 G N 0.519 109.587 108.800 0.446 0.000 2.870 54 G HA2 0.364 4.324 3.960 0.000 0.000 0.299 54 G HA3 0.364 4.324 3.960 0.000 0.000 0.299 54 G C 0.550 175.501 174.900 0.085 0.000 1.324 54 G CA -0.258 44.936 45.100 0.157 0.000 0.808 54 G HN 0.321 nan 8.290 nan 0.000 0.535 55 S N -0.545 115.144 115.700 -0.018 0.000 2.561 55 S HA -0.074 4.396 4.470 0.000 0.000 0.225 55 S C 1.669 176.208 174.600 -0.102 0.000 0.977 55 S CA 1.274 59.451 58.200 -0.038 0.000 0.926 55 S CB 0.055 63.235 63.200 -0.035 0.000 0.769 55 S HN 0.664 nan 8.310 nan 0.000 0.533 56 Q N 0.869 120.530 119.800 -0.231 0.000 2.403 56 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 56 Q C -0.566 175.188 176.000 -0.410 0.000 0.932 56 Q CA 0.452 56.048 55.803 -0.344 0.000 0.945 56 Q CB -0.567 27.884 28.738 -0.477 0.000 1.045 56 Q HN 0.738 nan 8.270 nan 0.000 0.511 57 H N 1.480 120.503 119.070 -0.079 0.000 2.467 57 H HA 0.454 5.010 4.556 0.000 0.000 0.326 57 H C 0.094 175.410 175.328 -0.020 0.000 1.094 57 H CA -0.846 55.170 56.048 -0.053 0.000 1.253 57 H CB 1.466 31.203 29.762 -0.042 0.000 1.439 57 H HN 0.259 nan 8.280 nan 0.000 0.479 58 I N -0.473 120.173 120.570 0.127 0.000 2.612 58 I HA 0.184 4.354 4.170 0.000 0.000 0.295 58 I C 0.525 176.689 176.117 0.079 0.000 1.011 58 I CA -0.654 60.696 61.300 0.082 0.000 1.326 58 I CB 1.299 39.344 38.000 0.075 0.000 1.427 58 I HN 0.562 nan 8.210 nan 0.000 0.537 59 D N 2.658 123.090 120.400 0.054 0.000 2.172 59 D HA -0.210 4.430 4.640 0.000 0.000 0.196 59 D C 2.197 178.518 176.300 0.036 0.000 0.999 59 D CA 2.139 56.162 54.000 0.039 0.000 0.856 59 D CB -0.039 40.778 40.800 0.029 0.000 0.934 59 D HN 0.832 nan 8.370 nan 0.000 0.453 60 S N 0.303 116.030 115.700 0.045 0.000 2.447 60 S HA -0.147 4.323 4.470 0.000 0.000 0.233 60 S C 1.815 176.441 174.600 0.044 0.000 1.006 60 S CA 0.614 58.840 58.200 0.043 0.000 0.957 60 S CB -0.217 63.014 63.200 0.052 0.000 0.773 60 S HN 0.307 nan 8.310 nan 0.000 0.507 61 Q N 0.681 120.514 119.800 0.055 0.000 2.245 61 Q HA 0.050 4.390 4.340 0.000 0.000 0.201 61 Q C 1.770 177.758 176.000 -0.019 0.000 0.955 61 Q CA 0.579 56.409 55.803 0.046 0.000 0.870 61 Q CB -0.011 28.788 28.738 0.101 0.000 0.945 61 Q HN 0.429 nan 8.270 nan 0.000 0.461 62 K N 1.489 121.874 120.400 -0.026 0.000 2.044 62 K HA -0.215 4.105 4.320 0.000 0.000 0.210 62 K C 1.916 178.492 176.600 -0.040 0.000 1.049 62 K CA 1.769 58.022 56.287 -0.055 0.000 0.927 62 K CB -0.374 32.109 32.500 -0.029 0.000 0.713 62 K HN 0.372 nan 8.250 nan 0.000 0.443 63 K N 0.512 120.904 120.400 -0.014 0.000 2.148 63 K HA 0.049 4.369 4.320 0.000 0.000 0.204 63 K C 2.208 178.806 176.600 -0.004 0.000 1.050 63 K CA 1.255 57.538 56.287 -0.005 0.000 0.942 63 K CB -0.247 32.256 32.500 0.005 0.000 0.724 63 K HN 0.027 nan 8.250 nan 0.000 0.446 64 A N 1.770 124.589 122.820 -0.001 0.000 1.929 64 A HA 0.007 4.327 4.320 0.000 0.000 0.216 64 A C 2.159 179.743 177.584 -0.001 0.000 1.176 64 A CA 0.957 52.999 52.037 0.009 0.000 0.628 64 A CB -0.520 18.496 19.000 0.027 0.000 0.816 64 A HN 0.295 nan 8.150 nan 0.000 0.444 65 I N -0.302 120.248 120.570 -0.034 0.000 2.179 65 I HA -0.229 3.941 4.170 0.000 0.000 0.242 65 I C 2.499 178.602 176.117 -0.022 0.000 1.088 65 I CA 1.253 62.523 61.300 -0.051 0.000 1.357 65 I CB -0.296 37.616 38.000 -0.147 0.000 1.051 65 I HN 0.277 nan 8.210 nan 0.000 0.409 66 E N 0.569 120.755 120.200 -0.022 0.000 2.058 66 E HA -0.269 4.081 4.350 0.000 0.000 0.194 66 E C 2.163 178.770 176.600 0.011 0.000 0.997 66 E CA 1.221 57.618 56.400 -0.005 0.000 0.801 66 E CB -0.459 29.237 29.700 -0.007 0.000 0.746 66 E HN 0.419 nan 8.360 nan 0.000 0.450 67 R N 0.100 120.606 120.500 0.011 0.000 2.091 67 R HA -0.155 4.185 4.340 0.000 0.000 0.238 67 R C 2.324 178.640 176.300 0.026 0.000 1.136 67 R CA 1.714 57.824 56.100 0.018 0.000 0.959 67 R CB -0.216 30.093 30.300 0.015 0.000 0.856 67 R HN 0.067 nan 8.270 nan 0.000 0.437 68 M N 1.287 120.904 119.600 0.028 0.000 2.108 68 M HA -0.148 4.332 4.480 0.000 0.000 0.261 68 M C 1.586 177.921 176.300 0.059 0.000 1.066 68 M CA 1.852 57.177 55.300 0.040 0.000 1.107 68 M CB -0.040 32.584 32.600 0.041 0.000 1.356 68 M HN 0.041 nan 8.290 nan 0.000 0.406 69 K N -0.441 119.994 120.400 0.059 0.000 2.097 69 K HA -0.133 4.187 4.320 0.000 0.000 0.205 69 K C 1.621 178.282 176.600 0.102 0.000 1.050 69 K CA 1.365 57.707 56.287 0.092 0.000 0.938 69 K CB -0.319 32.222 32.500 0.069 0.000 0.718 69 K HN 0.360 nan 8.250 nan 0.000 0.442 70 D N 0.338 120.776 120.400 0.063 0.000 2.097 70 D HA -0.110 4.530 4.640 0.000 0.000 0.195 70 D C 1.878 178.203 176.300 0.041 0.000 0.989 70 D CA 1.353 55.381 54.000 0.046 0.000 0.827 70 D CB -0.370 40.448 40.800 0.029 0.000 0.966 70 D HN 0.114 nan 8.370 nan 0.000 0.456 71 T N 1.308 115.889 114.554 0.045 0.000 2.708 71 T HA -0.069 4.281 4.350 0.000 0.000 0.266 71 T C 2.247 176.982 174.700 0.059 0.000 1.037 71 T CA 0.570 62.694 62.100 0.041 0.000 1.146 71 T CB -0.334 68.557 68.868 0.038 0.000 0.865 71 T HN 0.114 nan 8.240 nan 0.000 0.435 72 L N 0.597 121.877 121.223 0.094 0.000 2.079 72 L HA -0.110 4.230 4.340 0.000 0.000 0.210 72 L C 2.936 179.871 176.870 0.108 0.000 1.081 72 L CA 1.326 56.251 54.840 0.141 0.000 0.752 72 L CB -0.550 41.629 42.059 0.200 0.000 0.896 72 L HN 0.186 nan 8.230 nan 0.000 0.433 73 R N 0.534 121.061 120.500 0.045 0.000 2.073 73 R HA -0.211 4.129 4.340 0.000 0.000 0.234 73 R C 2.301 178.529 176.300 -0.120 0.000 1.134 73 R CA 1.871 57.842 56.100 -0.215 0.000 0.952 73 R CB -0.315 29.898 30.300 -0.146 0.000 0.850 73 R HN 0.234 nan 8.270 nan 0.000 0.433 74 I N 0.918 121.463 120.570 -0.041 0.000 2.439 74 I HA -0.154 4.016 4.170 0.000 0.000 0.251 74 I C 1.659 177.762 176.117 -0.023 0.000 1.139 74 I CA 1.553 62.834 61.300 -0.032 0.000 1.438 74 I CB -0.132 37.857 38.000 -0.018 0.000 1.085 74 I HN 0.133 nan 8.210 nan 0.000 0.427 75 T N -0.416 114.144 114.554 0.009 0.000 2.821 75 T HA -0.221 4.129 4.350 0.000 0.000 0.267 75 T C 1.705 176.403 174.700 -0.004 0.000 1.046 75 T CA 1.836 63.948 62.100 0.019 0.000 1.139 75 T CB -0.533 68.373 68.868 0.063 0.000 0.871 75 T HN 0.489 nan 8.240 nan 0.000 0.454 76 Y N 1.909 122.166 120.300 -0.071 0.000 2.145 76 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 76 Y C 1.938 177.783 175.900 -0.092 0.000 1.145 76 Y CA 1.164 59.212 58.100 -0.087 0.000 1.148 76 Y CB -0.546 37.809 38.460 -0.175 0.000 0.981 76 Y HN 0.108 nan 8.280 nan 0.000 0.507 77 L N -0.299 120.769 121.223 -0.258 0.000 2.083 77 L HA -0.185 4.155 4.340 0.000 0.000 0.209 77 L C 2.426 179.160 176.870 -0.226 0.000 1.083 77 L CA 1.895 56.588 54.840 -0.246 0.000 0.752 77 L CB -0.956 41.053 42.059 -0.084 0.000 0.899 77 L HN 0.397 nan 8.230 nan 0.000 0.433 78 T N -4.409 110.046 114.554 -0.164 0.000 3.081 78 T HA 0.020 4.370 4.350 0.000 0.000 0.255 78 T C 0.713 175.337 174.700 -0.126 0.000 1.113 78 T CA 0.062 62.093 62.100 -0.116 0.000 1.082 78 T CB -0.058 68.770 68.868 -0.067 0.000 0.939 78 T HN 0.385 nan 8.240 nan 0.000 0.506 79 E N 0.821 120.912 120.200 -0.182 0.000 2.513 79 E HA -0.133 4.217 4.350 0.000 0.000 0.257 79 E C -0.845 175.718 176.600 -0.061 0.000 1.098 79 E CA 0.365 56.678 56.400 -0.146 0.000 0.752 79 E CB -2.196 27.427 29.700 -0.128 0.000 1.324 79 E HN 0.532 nan 8.360 nan 0.000 0.403 80 T N 1.109 115.638 114.554 -0.041 0.000 2.884 80 T HA 0.160 4.510 4.350 0.000 0.000 0.298 80 T C 0.449 175.163 174.700 0.024 0.000 0.998 80 T CA -0.192 61.903 62.100 -0.008 0.000 1.124 80 T CB 0.879 69.744 68.868 -0.006 0.000 0.931 80 T HN 0.060 nan 8.240 nan 0.000 0.531 81 K N 3.038 123.452 120.400 0.022 0.000 2.379 81 K HA 0.255 4.575 4.320 0.000 0.000 0.284 81 K C 0.046 176.663 176.600 0.029 0.000 1.044 81 K CA -0.107 56.200 56.287 0.034 0.000 0.974 81 K CB 0.458 32.966 32.500 0.013 0.000 0.962 81 K HN 0.524 nan 8.250 nan 0.000 0.474 82 I N 2.745 123.342 120.570 0.045 0.000 2.474 82 I HA -0.061 4.109 4.170 0.000 0.000 0.287 82 I C 1.105 177.187 176.117 -0.058 0.000 1.048 82 I CA 0.088 61.393 61.300 0.009 0.000 1.383 82 I CB 1.314 39.348 38.000 0.057 0.000 1.412 82 I HN 0.749 nan 8.210 nan 0.000 0.531 83 D N 5.258 125.624 120.400 -0.056 0.000 2.255 83 D HA 0.072 4.712 4.640 0.000 0.000 0.224 83 D C 0.158 176.402 176.300 -0.094 0.000 0.997 83 D CA 1.390 55.351 54.000 -0.065 0.000 0.906 83 D CB 0.526 41.300 40.800 -0.043 0.000 1.047 83 D HN 0.398 nan 8.370 nan 0.000 0.458 84 K N -0.451 119.896 120.400 -0.090 0.000 2.444 84 K HA 0.594 4.914 4.320 0.000 0.000 0.252 84 K C -1.140 175.384 176.600 -0.126 0.000 0.993 84 K CA -0.808 55.419 56.287 -0.100 0.000 0.847 84 K CB 2.596 35.054 32.500 -0.071 0.000 1.340 84 K HN 0.017 nan 8.250 nan 0.000 0.446 85 L N 0.993 122.129 121.223 -0.144 0.000 2.408 85 L HA 0.461 4.801 4.340 0.000 0.000 0.268 85 L C -0.976 175.811 176.870 -0.138 0.000 0.986 85 L CA -1.071 53.650 54.840 -0.199 0.000 0.820 85 L CB 2.074 43.883 42.059 -0.417 0.000 1.303 85 L HN 0.707 nan 8.230 nan 0.000 0.411 86 c N 4.719 123.217 118.600 -0.169 0.000 2.303 86 c HA 0.829 5.399 4.570 0.000 0.000 0.326 86 c C -0.093 173.843 174.090 -0.256 0.000 1.285 86 c CA -0.342 55.874 56.329 -0.188 0.000 1.675 86 c CB 0.281 42.650 42.510 -0.234 0.000 2.289 86 c HN 0.603 nan 8.230 nan 0.000 0.512 87 V N 3.960 123.766 119.914 -0.180 0.000 2.971 87 V HA 0.660 4.780 4.120 0.000 0.000 0.309 87 V C -0.955 175.092 176.094 -0.078 0.000 1.130 87 V CA -0.866 61.366 62.300 -0.113 0.000 0.964 87 V CB 1.602 33.491 31.823 0.110 0.000 1.029 87 V HN 0.928 nan 8.190 nan 0.000 0.427 88 W N 3.724 125.078 121.300 0.089 0.000 2.388 88 W HA 0.302 4.962 4.660 -0.000 0.000 0.308 88 W C 0.679 177.271 176.519 0.120 0.000 1.263 88 W CA -0.010 57.384 57.345 0.082 0.000 1.286 88 W CB 1.169 30.657 29.460 0.046 0.000 1.294 88 W HN 1.043 nan 8.180 nan 0.000 0.493 89 N N 1.121 120.009 118.700 0.313 0.000 2.398 89 N HA -0.168 4.572 4.740 0.000 0.000 0.188 89 N C 0.521 176.146 175.510 0.191 0.000 1.122 89 N CA 0.262 53.462 53.050 0.250 0.000 0.866 89 N CB -0.395 38.218 38.487 0.210 0.000 0.970 89 N HN 0.244 nan 8.380 nan 0.000 0.462 90 N N 0.145 118.963 118.700 0.196 0.000 2.322 90 N HA 0.036 4.776 4.740 0.000 0.000 0.216 90 N C -0.509 175.052 175.510 0.085 0.000 1.144 90 N CA 0.071 53.193 53.050 0.120 0.000 0.830 90 N CB 0.281 38.827 38.487 0.098 0.000 1.034 90 N HN 0.003 nan 8.380 nan 0.000 0.484 91 K N -0.221 120.245 120.400 0.110 0.000 2.443 91 K HA 0.480 4.800 4.320 0.000 0.000 0.251 91 K C -0.965 175.677 176.600 0.070 0.000 0.972 91 K CA -0.409 55.923 56.287 0.075 0.000 0.833 91 K CB 1.993 34.550 32.500 0.094 0.000 1.317 91 K HN -0.073 nan 8.250 nan 0.000 0.441 92 T N 2.847 117.422 114.554 0.036 0.000 2.965 92 T HA 0.395 4.746 4.350 0.000 0.000 0.306 92 T C -2.398 172.300 174.700 -0.004 0.000 0.991 92 T CA -1.156 60.952 62.100 0.012 0.000 1.001 92 T CB 1.601 70.470 68.868 0.003 0.000 0.984 92 T HN 0.243 nan 8.240 nan 0.000 0.446 93 P HA 0.254 nan 4.420 nan 0.000 0.273 93 P C 0.046 177.369 177.300 0.038 0.000 1.250 93 P CA -0.663 62.411 63.100 -0.042 0.000 0.793 93 P CB 0.485 32.130 31.700 -0.091 0.000 1.011 94 N N -0.548 118.187 118.700 0.058 0.000 2.454 94 N HA 0.094 4.834 4.740 0.000 0.000 0.254 94 N C -0.127 175.564 175.510 0.302 0.000 1.228 94 N CA 0.202 53.386 53.050 0.224 0.000 0.900 94 N CB 0.202 38.888 38.487 0.331 0.000 1.089 94 N HN 0.251 nan 8.380 nan 0.000 0.449 95 S N 1.915 117.814 115.700 0.333 0.000 2.475 95 S HA 0.306 4.776 4.470 0.000 0.000 0.281 95 S C 0.090 174.911 174.600 0.368 0.000 1.198 95 S CA -0.730 57.690 58.200 0.365 0.000 1.063 95 S CB 0.210 63.661 63.200 0.419 0.000 0.972 95 S HN 0.293 nan 8.310 nan 0.000 0.486 96 I N 4.252 124.970 120.570 0.247 0.000 2.533 96 I HA 0.136 4.306 4.170 0.000 0.000 0.284 96 I C 1.119 177.284 176.117 0.080 0.000 1.109 96 I CA -0.165 61.186 61.300 0.086 0.000 1.412 96 I CB 1.058 39.090 38.000 0.053 0.000 1.396 96 I HN 0.806 nan 8.210 nan 0.000 0.543 97 A N 5.380 128.072 122.820 -0.214 0.000 2.055 97 A HA 0.720 5.041 4.320 0.000 0.000 0.205 97 A C 0.765 178.202 177.584 -0.246 0.000 1.235 97 A CA 0.680 52.458 52.037 -0.431 0.000 0.822 97 A CB 0.327 18.567 19.000 -1.267 0.000 0.903 97 A HN 0.774 nan 8.150 nan 0.000 0.473 98 A N -1.148 121.550 122.820 -0.203 0.000 2.601 98 A HA 0.685 5.005 4.320 0.000 0.000 0.291 98 A C -1.369 176.151 177.584 -0.107 0.000 1.075 98 A CA -0.209 51.752 52.037 -0.127 0.000 0.671 98 A CB 0.516 19.436 19.000 -0.134 0.000 1.277 98 A HN 0.652 nan 8.150 nan 0.000 0.417 99 I N 0.432 120.962 120.570 -0.068 0.000 2.994 99 I HA 0.749 4.919 4.170 0.000 0.000 0.306 99 I C -0.594 175.498 176.117 -0.042 0.000 1.195 99 I CA -0.343 60.922 61.300 -0.057 0.000 1.001 99 I CB 2.382 40.368 38.000 -0.022 0.000 1.244 99 I HN 1.105 nan 8.210 nan 0.000 0.437 100 S N 6.357 122.032 115.700 -0.042 0.000 2.546 100 S HA 0.762 5.232 4.470 0.000 0.000 0.274 100 S C -1.086 173.499 174.600 -0.024 0.000 1.121 100 S CA -0.867 57.314 58.200 -0.031 0.000 0.887 100 S CB 2.017 65.196 63.200 -0.036 0.000 1.094 100 S HN 0.605 nan 8.310 nan 0.000 0.474 101 M N 1.973 121.564 119.600 -0.015 0.000 2.518 101 M HA 0.594 5.074 4.480 0.000 0.000 0.300 101 M C -0.847 175.447 176.300 -0.011 0.000 1.175 101 M CA -0.503 54.791 55.300 -0.009 0.000 0.890 101 M CB 2.792 35.392 32.600 -0.000 0.000 1.710 101 M HN 0.806 nan 8.290 nan 0.000 0.453 102 K N 2.029 122.422 120.400 -0.011 0.000 2.501 102 K HA 0.540 4.860 4.320 0.000 0.000 0.252 102 K C -1.249 175.346 176.600 -0.009 0.000 0.934 102 K CA -0.505 55.775 56.287 -0.011 0.000 0.797 102 K CB 1.326 33.818 32.500 -0.014 0.000 1.270 102 K HN 0.893 nan 8.250 nan 0.000 0.431 103 N N 0.000 118.695 118.700 -0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 103 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667