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 1i7h_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKIVILPHQD LCPDGAVLEA NSGETILDAA LRNGIEIEHA CEKSCACTTC DATA SEQUENCE HCIVREGFDS LPESSEQEDD MLDKAWGLEP ESRLSCQARV TDEDLVVEIP DATA SEQUENCE RYTINHARE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.004 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 K N 0.826 121.225 120.400 -0.002 0.000 2.205 3 K HA 0.617 4.937 4.320 -0.001 0.000 0.279 3 K C -0.382 176.219 176.600 0.001 0.000 1.027 3 K CA -0.370 55.917 56.287 -0.001 0.000 0.932 3 K CB 0.799 33.300 32.500 0.001 0.000 1.032 3 K HN 0.286 nan 8.250 nan 0.000 0.466 4 I N 3.001 123.570 120.570 -0.000 0.000 2.410 4 I HA 0.176 4.346 4.170 -0.001 0.000 0.286 4 I C -0.631 175.487 176.117 0.002 0.000 1.009 4 I CA -1.088 60.213 61.300 0.001 0.000 1.111 4 I CB 1.872 39.870 38.000 -0.003 0.000 1.262 4 I HN 0.209 nan 8.210 nan 0.000 0.443 5 V N 7.016 126.934 119.914 0.006 0.000 2.407 5 V HA 0.343 4.463 4.120 -0.001 0.000 0.278 5 V C 0.233 176.332 176.094 0.008 0.000 1.037 5 V CA -0.508 61.797 62.300 0.008 0.000 0.900 5 V CB 1.633 33.463 31.823 0.011 0.000 0.983 5 V HN 0.397 nan 8.190 nan 0.000 0.459 6 I N 6.138 126.712 120.570 0.007 0.000 2.304 6 I HA 0.322 4.492 4.170 -0.001 0.000 0.291 6 I C 0.308 176.437 176.117 0.021 0.000 1.018 6 I CA -0.281 61.023 61.300 0.007 0.000 1.260 6 I CB 1.220 39.219 38.000 -0.002 0.000 1.390 6 I HN 0.425 nan 8.210 nan 0.000 0.475 7 L N 7.772 129.011 121.223 0.028 0.000 2.483 7 L HA 0.150 4.490 4.340 -0.001 0.000 0.275 7 L C -1.878 175.030 176.870 0.063 0.000 1.220 7 L CA -1.427 53.437 54.840 0.040 0.000 0.833 7 L CB -0.119 41.965 42.059 0.041 0.000 1.102 7 L HN 0.298 nan 8.230 nan 0.000 0.490 8 P HA -0.038 nan 4.420 nan 0.000 0.261 8 P C -1.207 176.156 177.300 0.104 0.000 1.183 8 P CA 0.536 63.675 63.100 0.064 0.000 0.761 8 P CB 0.199 31.920 31.700 0.035 0.000 0.785 9 H N 1.719 120.794 119.070 0.008 0.000 2.906 9 H HA 0.193 4.749 4.556 -0.000 0.000 0.324 9 H C 1.023 176.356 175.328 0.008 0.000 0.973 9 H CA -0.322 55.732 56.048 0.009 0.000 1.321 9 H CB 1.009 30.775 29.762 0.006 0.000 1.535 9 H HN 0.348 nan 8.280 nan 0.000 0.518 10 Q N 2.363 122.009 119.800 -0.256 0.000 2.156 10 Q HA -0.271 4.069 4.340 -0.001 0.000 0.211 10 Q C 0.915 176.870 176.000 -0.075 0.000 0.995 10 Q CA 2.344 58.055 55.803 -0.153 0.000 0.877 10 Q CB 0.118 28.749 28.738 -0.177 0.000 0.920 10 Q HN 0.743 nan 8.270 nan 0.000 0.416 11 D N -0.695 119.658 120.400 -0.077 0.000 2.277 11 D HA -0.017 4.622 4.640 -0.001 0.000 0.209 11 D C 1.348 177.764 176.300 0.192 0.000 0.970 11 D CA 0.537 54.590 54.000 0.088 0.000 0.874 11 D CB 0.245 41.102 40.800 0.095 0.000 0.982 11 D HN 0.167 nan 8.370 nan 0.000 0.504 12 L N -1.054 120.407 121.223 0.398 0.000 2.701 12 L HA 0.351 4.691 4.340 -0.001 0.000 0.238 12 L C 0.165 177.098 176.870 0.104 0.000 1.106 12 L CA -0.225 54.714 54.840 0.165 0.000 0.898 12 L CB 1.324 43.385 42.059 0.004 0.000 1.188 12 L HN 0.138 nan 8.230 nan 0.000 0.508 13 C N -0.131 119.258 119.300 0.147 0.000 2.890 13 C HA 0.219 4.679 4.460 -0.001 0.000 0.264 13 C C -1.596 173.444 174.990 0.084 0.000 0.934 13 C CA -0.807 58.264 59.018 0.088 0.000 1.016 13 C CB 0.027 27.808 27.740 0.069 0.000 1.704 13 C HN 0.079 nan 8.230 nan 0.000 0.671 14 P HA -0.161 nan 4.420 nan 0.000 0.219 14 P C 0.796 178.112 177.300 0.027 0.000 1.158 14 P CA 1.977 65.096 63.100 0.032 0.000 0.895 14 P CB 0.183 31.896 31.700 0.020 0.000 0.792 15 D N -1.985 118.430 120.400 0.026 0.000 2.363 15 D HA 0.252 4.892 4.640 -0.001 0.000 0.214 15 D C 1.185 177.499 176.300 0.024 0.000 1.093 15 D CA 0.717 54.729 54.000 0.021 0.000 0.837 15 D CB 0.337 41.146 40.800 0.015 0.000 0.948 15 D HN 0.161 nan 8.370 nan 0.000 0.507 16 G N 0.848 109.668 108.800 0.033 0.000 2.760 16 G HA2 0.213 4.173 3.960 -0.001 0.000 0.246 16 G HA3 0.213 4.173 3.960 -0.001 0.000 0.246 16 G C -0.698 174.215 174.900 0.022 0.000 1.359 16 G CA -0.486 44.633 45.100 0.032 0.000 0.861 16 G HN 0.639 nan 8.290 nan 0.000 0.541 17 A N -1.959 120.871 122.820 0.017 0.000 2.608 17 A HA 0.833 5.152 4.320 -0.001 0.000 0.292 17 A C -0.890 176.698 177.584 0.007 0.000 1.066 17 A CA 0.247 52.291 52.037 0.011 0.000 0.676 17 A CB 1.668 20.673 19.000 0.008 0.000 1.277 17 A HN 2.104 nan 8.150 nan 0.000 0.413 18 V N 1.860 121.777 119.914 0.005 0.000 2.378 18 V HA 0.480 4.599 4.120 -0.001 0.000 0.288 18 V C -0.507 175.587 176.094 0.000 0.000 1.016 18 V CA -0.216 62.086 62.300 0.003 0.000 0.840 18 V CB 0.956 32.781 31.823 0.004 0.000 0.994 18 V HN 0.671 nan 8.190 nan 0.000 0.431 19 L N 4.191 125.413 121.223 -0.002 0.000 2.317 19 L HA 0.628 4.968 4.340 -0.001 0.000 0.281 19 L C 0.036 176.903 176.870 -0.005 0.000 1.024 19 L CA -0.699 54.139 54.840 -0.005 0.000 0.810 19 L CB 1.642 43.696 42.059 -0.009 0.000 1.240 19 L HN 0.455 nan 8.230 nan 0.000 0.427 20 E N 3.083 123.280 120.200 -0.006 0.000 1.993 20 E HA 0.419 4.769 4.350 -0.001 0.000 0.271 20 E C -0.290 176.305 176.600 -0.008 0.000 1.008 20 E CA -0.219 56.178 56.400 -0.006 0.000 0.814 20 E CB 1.605 31.302 29.700 -0.005 0.000 1.098 20 E HN 0.627 nan 8.360 nan 0.000 0.407 21 A N 4.136 126.951 122.820 -0.009 0.000 2.279 21 A HA 0.426 4.746 4.320 -0.001 0.000 0.303 21 A C 0.311 177.888 177.584 -0.012 0.000 1.108 21 A CA -0.686 51.343 52.037 -0.012 0.000 0.830 21 A CB 0.642 19.634 19.000 -0.013 0.000 1.106 21 A HN 0.423 nan 8.150 nan 0.000 0.493 22 N N 0.532 119.224 118.700 -0.013 0.000 2.508 22 N HA 0.259 4.999 4.740 -0.001 0.000 0.285 22 N C -0.372 175.129 175.510 -0.014 0.000 1.144 22 N CA -0.153 52.889 53.050 -0.013 0.000 0.978 22 N CB 1.357 39.836 38.487 -0.013 0.000 1.180 22 N HN 0.543 nan 8.380 nan 0.000 0.484 23 S N -0.084 115.608 115.700 -0.013 0.000 2.549 23 S HA 0.344 4.813 4.470 -0.001 0.000 0.283 23 S C 1.366 175.956 174.600 -0.017 0.000 1.320 23 S CA 0.523 58.714 58.200 -0.015 0.000 1.058 23 S CB 0.630 63.822 63.200 -0.014 0.000 0.882 23 S HN 0.833 nan 8.310 nan 0.000 0.498 24 G N 2.136 110.925 108.800 -0.019 0.000 2.217 24 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.246 24 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.246 24 G C -0.031 174.857 174.900 -0.020 0.000 0.990 24 G CA 0.323 45.411 45.100 -0.020 0.000 0.627 24 G HN 0.713 nan 8.290 nan 0.000 0.522 25 E N 1.746 121.933 120.200 -0.021 0.000 2.331 25 E HA 0.522 4.871 4.350 -0.001 0.000 0.272 25 E C 1.080 177.665 176.600 -0.025 0.000 1.036 25 E CA 0.125 56.511 56.400 -0.022 0.000 0.864 25 E CB 0.521 30.208 29.700 -0.022 0.000 1.035 25 E HN 0.391 nan 8.360 nan 0.000 0.408 26 T N 1.608 116.145 114.554 -0.028 0.000 2.899 26 T HA 0.165 4.514 4.350 -0.001 0.000 0.295 26 T C 1.579 176.260 174.700 -0.031 0.000 1.033 26 T CA -0.518 61.565 62.100 -0.029 0.000 1.084 26 T CB 0.635 69.484 68.868 -0.032 0.000 0.979 26 T HN 0.550 nan 8.240 nan 0.000 0.532 27 I N 1.187 121.742 120.570 -0.025 0.000 2.264 27 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 27 I C 2.335 178.429 176.117 -0.038 0.000 1.111 27 I CA 1.147 62.433 61.300 -0.024 0.000 1.382 27 I CB -0.477 37.516 38.000 -0.011 0.000 1.060 27 I HN 0.578 nan 8.210 nan 0.000 0.418 28 L N 0.914 122.107 121.223 -0.050 0.000 2.027 28 L HA -0.218 4.121 4.340 -0.001 0.000 0.206 28 L C 1.966 178.775 176.870 -0.103 0.000 1.074 28 L CA 2.040 56.830 54.840 -0.084 0.000 0.745 28 L CB -0.776 41.219 42.059 -0.107 0.000 0.898 28 L HN 0.145 nan 8.230 nan 0.000 0.433 29 D N -0.013 120.334 120.400 -0.088 0.000 2.144 29 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 29 D C 2.191 178.456 176.300 -0.059 0.000 0.984 29 D CA 1.480 55.431 54.000 -0.081 0.000 0.834 29 D CB -0.206 40.558 40.800 -0.060 0.000 0.955 29 D HN 0.518 nan 8.370 nan 0.000 0.465 30 A N 0.955 123.747 122.820 -0.047 0.000 1.933 30 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 30 A C 2.308 179.871 177.584 -0.035 0.000 1.175 30 A CA 2.077 54.094 52.037 -0.034 0.000 0.628 30 A CB -0.606 18.378 19.000 -0.027 0.000 0.814 30 A HN 0.237 nan 8.150 nan 0.000 0.444 31 A N -0.149 122.645 122.820 -0.043 0.000 1.873 31 A HA 0.006 4.326 4.320 -0.001 0.000 0.215 31 A C 2.143 179.702 177.584 -0.042 0.000 1.186 31 A CA 1.411 53.423 52.037 -0.041 0.000 0.616 31 A CB -0.609 18.361 19.000 -0.049 0.000 0.823 31 A HN 0.461 nan 8.150 nan 0.000 0.442 32 L N -0.871 120.315 121.223 -0.062 0.000 2.083 32 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 32 L C 2.768 179.619 176.870 -0.031 0.000 1.083 32 L CA 1.218 56.025 54.840 -0.055 0.000 0.752 32 L CB -0.546 41.451 42.059 -0.103 0.000 0.899 32 L HN 0.358 nan 8.230 nan 0.000 0.433 33 R N 0.127 120.608 120.500 -0.032 0.000 2.120 33 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 33 R C 1.222 177.514 176.300 -0.013 0.000 1.123 33 R CA 0.935 57.023 56.100 -0.020 0.000 0.975 33 R CB -0.371 29.917 30.300 -0.020 0.000 0.866 33 R HN 0.461 nan 8.270 nan 0.000 0.446 34 N N 0.037 118.728 118.700 -0.014 0.000 2.313 34 N HA 0.021 4.761 4.740 -0.001 0.000 0.207 34 N C 0.543 176.050 175.510 -0.005 0.000 1.141 34 N CA 0.706 53.751 53.050 -0.009 0.000 0.830 34 N CB 1.213 39.694 38.487 -0.009 0.000 1.008 34 N HN 0.382 nan 8.380 nan 0.000 0.481 35 G N 1.306 110.104 108.800 -0.004 0.000 2.153 35 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.252 35 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.252 35 G C 0.100 175.002 174.900 0.003 0.000 0.994 35 G CA -0.198 44.903 45.100 0.002 0.000 0.698 35 G HN 0.374 nan 8.290 nan 0.000 0.521 36 I N 1.408 121.975 120.570 -0.005 0.000 2.281 36 I HA 0.179 4.349 4.170 -0.001 0.000 0.293 36 I C 0.178 176.291 176.117 -0.007 0.000 1.085 36 I CA -0.604 60.690 61.300 -0.009 0.000 1.257 36 I CB 0.852 38.839 38.000 -0.021 0.000 1.430 36 I HN -0.049 nan 8.210 nan 0.000 0.489 37 E N 7.524 127.729 120.200 0.008 0.000 2.053 37 E HA 0.181 4.530 4.350 -0.001 0.000 0.297 37 E C 0.081 176.701 176.600 0.032 0.000 1.173 37 E CA 0.035 56.456 56.400 0.035 0.000 1.219 37 E CB -0.145 29.577 29.700 0.036 0.000 1.103 37 E HN 0.539 nan 8.360 nan 0.000 0.476 38 I N 1.583 122.171 120.570 0.029 0.000 2.452 38 I HA -0.019 4.150 4.170 -0.001 0.000 0.287 38 I C 1.257 177.475 176.117 0.169 0.000 1.079 38 I CA -0.090 61.224 61.300 0.023 0.000 1.387 38 I CB 0.464 38.452 38.000 -0.019 0.000 1.404 38 I HN 0.167 nan 8.210 nan 0.000 0.522 39 E N 6.865 127.119 120.200 0.088 0.000 2.442 39 E HA -0.076 4.274 4.350 -0.001 0.000 0.262 39 E C -0.581 176.132 176.600 0.188 0.000 1.004 39 E CA 0.146 56.589 56.400 0.072 0.000 0.928 39 E CB 0.376 30.053 29.700 -0.037 0.000 0.937 39 E HN 0.544 nan 8.360 nan 0.000 0.446 40 H N 2.522 121.577 119.070 -0.026 0.000 2.600 40 H HA 0.320 4.876 4.556 -0.001 0.000 0.224 40 H C 0.180 175.499 175.328 -0.013 0.000 1.413 40 H CA 0.035 56.074 56.048 -0.015 0.000 1.401 40 H CB -0.096 29.660 29.762 -0.011 0.000 1.772 40 H HN 0.467 nan 8.280 nan 0.000 0.528 41 A N 1.358 124.148 122.820 -0.050 0.000 1.892 41 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 41 A C 2.117 179.686 177.584 -0.025 0.000 1.188 41 A CA 1.988 53.986 52.037 -0.065 0.000 0.631 41 A CB -0.936 18.038 19.000 -0.044 0.000 0.822 41 A HN 0.857 nan 8.150 nan 0.000 0.447 42 C N -1.187 118.122 119.300 0.014 0.000 2.524 42 C HA 0.498 4.958 4.460 -0.001 0.000 0.301 42 C C 0.551 175.565 174.990 0.039 0.000 1.296 42 C CA 0.114 59.146 59.018 0.023 0.000 1.683 42 C CB -1.941 25.815 27.740 0.027 0.000 1.764 42 C HN 0.634 nan 8.230 nan 0.000 0.597 43 E N 1.113 121.350 120.200 0.063 0.000 2.320 43 E HA -0.229 4.121 4.350 -0.001 0.000 0.234 43 E C 0.196 176.848 176.600 0.086 0.000 1.183 43 E CA 0.658 57.118 56.400 0.101 0.000 0.713 43 E CB -1.519 28.217 29.700 0.060 0.000 1.226 43 E HN 0.899 nan 8.360 nan 0.000 0.382 44 K N -2.231 118.222 120.400 0.089 0.000 3.117 44 K HA -0.225 4.095 4.320 -0.001 0.000 0.269 44 K C 0.155 176.775 176.600 0.033 0.000 1.098 44 K CA 0.839 57.155 56.287 0.047 0.000 0.785 44 K CB -1.762 30.751 32.500 0.022 0.000 1.242 44 K HN 0.258 nan 8.250 nan 0.000 0.491 45 S N -0.441 115.280 115.700 0.035 0.000 2.540 45 S HA 0.060 4.529 4.470 -0.001 0.000 0.218 45 S C 0.743 175.357 174.600 0.023 0.000 0.977 45 S CA 0.235 58.450 58.200 0.025 0.000 0.918 45 S CB 0.731 63.945 63.200 0.024 0.000 0.806 45 S HN 0.588 nan 8.310 nan 0.000 0.496 46 C N 1.514 120.830 119.300 0.027 0.000 4.454 46 C HA -0.231 4.229 4.460 -0.001 0.000 0.301 46 C C 1.092 176.097 174.990 0.025 0.000 1.366 46 C CA 0.462 59.496 59.018 0.026 0.000 2.016 46 C CB -2.353 25.399 27.740 0.021 0.000 1.253 46 C HN 0.659 nan 8.230 nan 0.000 0.770 47 A N -0.758 122.079 122.820 0.027 0.000 2.603 47 A HA 0.646 4.966 4.320 -0.001 0.000 0.277 47 A C 0.605 178.207 177.584 0.029 0.000 1.158 47 A CA 0.869 52.921 52.037 0.026 0.000 0.962 47 A CB -0.213 18.801 19.000 0.023 0.000 1.189 47 A HN 2.002 nan 8.150 nan 0.000 0.552 48 C N -3.202 116.117 119.300 0.031 0.000 3.275 48 C HA 0.849 5.309 4.460 -0.001 0.000 0.373 48 C C 0.814 175.821 174.990 0.028 0.000 1.934 48 C CA 0.476 59.512 59.018 0.030 0.000 1.228 48 C CB 1.049 28.804 27.740 0.025 0.000 2.317 48 C HN 0.597 nan 8.230 nan 0.000 0.437 49 T N -3.330 111.237 114.554 0.023 0.000 3.262 49 T HA 0.154 4.504 4.350 -0.001 0.000 0.300 49 T C 0.948 175.682 174.700 0.057 0.000 0.959 49 T CA 0.897 63.014 62.100 0.028 0.000 0.936 49 T CB -0.729 68.132 68.868 -0.011 0.000 1.169 49 T HN 1.250 nan 8.240 nan 0.000 0.532 50 T N -0.096 114.475 114.554 0.029 0.000 3.007 50 T HA -0.096 4.254 4.350 -0.001 0.000 0.270 50 T C 1.935 176.664 174.700 0.048 0.000 1.107 50 T CA 0.927 63.032 62.100 0.008 0.000 1.118 50 T CB -1.153 67.697 68.868 -0.029 0.000 0.889 50 T HN 0.760 nan 8.240 nan 0.000 0.506 51 C N 0.756 120.105 119.300 0.082 0.000 2.693 51 C HA 0.374 4.834 4.460 -0.001 0.000 0.286 51 C C 1.149 176.205 174.990 0.110 0.000 1.277 51 C CA -1.569 57.497 59.018 0.080 0.000 1.705 51 C CB -2.502 25.282 27.740 0.074 0.000 1.879 51 C HN 0.661 nan 8.230 nan 0.000 0.607 52 H N 1.157 120.242 119.070 0.025 0.000 3.064 52 H HA 0.324 4.880 4.556 -0.001 0.000 0.329 52 H C 0.082 175.433 175.328 0.039 0.000 1.020 52 H CA 1.215 57.289 56.048 0.043 0.000 1.402 52 H CB 0.626 30.428 29.762 0.067 0.000 1.379 52 H HN 0.829 nan 8.280 nan 0.000 0.594 53 C N 5.144 124.362 119.300 -0.137 0.000 3.241 53 C HA 0.640 5.100 4.460 -0.001 0.000 0.312 53 C C -0.695 174.185 174.990 -0.183 0.000 1.350 53 C CA -1.084 57.805 59.018 -0.215 0.000 1.415 53 C CB 0.554 28.256 27.740 -0.064 0.000 1.770 53 C HN 0.773 nan 8.230 nan 0.000 0.466 54 I N 2.157 122.645 120.570 -0.136 0.000 2.389 54 I HA 0.399 4.569 4.170 -0.001 0.000 0.288 54 I C -0.411 175.712 176.117 0.010 0.000 0.999 54 I CA -0.622 60.648 61.300 -0.050 0.000 1.129 54 I CB 1.953 39.912 38.000 -0.068 0.000 1.288 54 I HN 0.566 nan 8.210 nan 0.000 0.444 55 V N 7.418 127.379 119.914 0.077 0.000 2.299 55 V HA 0.198 4.317 4.120 -0.001 0.000 0.255 55 V C 1.414 177.556 176.094 0.079 0.000 1.100 55 V CA -0.508 61.861 62.300 0.115 0.000 0.938 55 V CB 0.217 32.188 31.823 0.248 0.000 1.139 55 V HN 0.702 nan 8.190 nan 0.000 0.490 56 R N 1.914 122.438 120.500 0.039 0.000 2.115 56 R HA 0.050 4.390 4.340 -0.001 0.000 0.230 56 R C 0.340 176.662 176.300 0.038 0.000 1.111 56 R CA 0.713 56.826 56.100 0.021 0.000 0.976 56 R CB 0.141 30.449 30.300 0.013 0.000 0.870 56 R HN 0.593 nan 8.270 nan 0.000 0.445 57 E N -1.067 119.167 120.200 0.056 0.000 2.275 57 E HA 0.370 4.720 4.350 -0.001 0.000 0.270 57 E C 0.170 176.816 176.600 0.076 0.000 0.882 57 E CA -0.124 56.311 56.400 0.059 0.000 0.758 57 E CB 1.929 31.651 29.700 0.037 0.000 1.195 57 E HN 0.228 nan 8.360 nan 0.000 0.419 58 G N 2.174 111.027 108.800 0.088 0.000 2.157 58 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.239 58 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.239 58 G C 0.684 175.643 174.900 0.098 0.000 0.982 58 G CA 0.256 45.400 45.100 0.074 0.000 0.650 58 G HN 0.525 nan 8.290 nan 0.000 0.527 59 F N 1.970 121.922 119.950 0.004 0.000 2.120 59 F HA -0.062 4.465 4.527 0.000 0.000 0.300 59 F C 2.052 177.856 175.800 0.006 0.000 1.095 59 F CA 2.428 60.431 58.000 0.006 0.000 1.249 59 F CB 0.063 39.068 39.000 0.009 0.000 0.995 59 F HN 0.206 nan 8.300 nan 0.000 0.480 60 D N -0.377 120.061 120.400 0.062 0.000 2.310 60 D HA -0.132 4.508 4.640 -0.001 0.000 0.212 60 D C 2.454 178.696 176.300 -0.097 0.000 0.965 60 D CA 1.329 55.308 54.000 -0.035 0.000 0.879 60 D CB -0.382 40.457 40.800 0.065 0.000 0.921 60 D HN 0.472 nan 8.370 nan 0.000 0.510 61 S N -0.081 115.572 115.700 -0.079 0.000 2.436 61 S HA -0.015 4.455 4.470 -0.001 0.000 0.228 61 S C 1.169 175.705 174.600 -0.107 0.000 1.014 61 S CA -0.107 58.051 58.200 -0.069 0.000 0.950 61 S CB -0.303 62.876 63.200 -0.036 0.000 0.784 61 S HN 0.115 nan 8.310 nan 0.000 0.504 62 L N 2.196 123.315 121.223 -0.173 0.000 2.439 62 L HA 0.385 4.724 4.340 -0.001 0.000 0.269 62 L C -2.384 174.369 176.870 -0.196 0.000 1.179 62 L CA -2.075 52.655 54.840 -0.183 0.000 0.828 62 L CB -0.432 41.488 42.059 -0.232 0.000 1.106 62 L HN 0.022 nan 8.230 nan 0.000 0.467 63 P HA 0.004 nan 4.420 nan 0.000 0.268 63 P C -0.383 176.837 177.300 -0.134 0.000 1.205 63 P CA -0.263 62.772 63.100 -0.108 0.000 0.771 63 P CB 0.459 32.117 31.700 -0.070 0.000 0.858 64 E N 2.304 122.436 120.200 -0.113 0.000 2.534 64 E HA 0.025 4.375 4.350 -0.001 0.000 0.264 64 E C -0.243 176.321 176.600 -0.059 0.000 0.981 64 E CA -0.210 56.132 56.400 -0.097 0.000 0.948 64 E CB 0.382 30.052 29.700 -0.049 0.000 0.934 64 E HN 0.503 nan 8.360 nan 0.000 0.459 65 S N 2.979 118.661 115.700 -0.031 0.000 2.562 65 S HA 0.124 4.593 4.470 -0.001 0.000 0.281 65 S C 0.245 174.852 174.600 0.011 0.000 1.333 65 S CA -0.381 57.822 58.200 0.005 0.000 1.052 65 S CB 1.234 64.466 63.200 0.053 0.000 0.884 65 S HN 0.578 nan 8.310 nan 0.000 0.506 66 S N 1.624 117.330 115.700 0.010 0.000 2.617 66 S HA 0.145 4.614 4.470 -0.001 0.000 0.259 66 S C 1.306 175.915 174.600 0.016 0.000 1.301 66 S CA -0.104 58.102 58.200 0.009 0.000 0.984 66 S CB 0.378 63.582 63.200 0.007 0.000 0.954 66 S HN 0.894 nan 8.310 nan 0.000 0.572 67 E N 0.603 120.811 120.200 0.013 0.000 2.106 67 E HA -0.269 4.081 4.350 -0.001 0.000 0.192 67 E C 1.934 178.543 176.600 0.015 0.000 0.984 67 E CA 1.546 57.955 56.400 0.014 0.000 0.806 67 E CB -0.932 28.774 29.700 0.011 0.000 0.750 67 E HN 0.881 nan 8.360 nan 0.000 0.458 68 Q N 0.860 120.668 119.800 0.013 0.000 2.119 68 Q HA -0.174 4.166 4.340 -0.001 0.000 0.201 68 Q C 2.254 178.264 176.000 0.018 0.000 0.972 68 Q CA 1.658 57.469 55.803 0.014 0.000 0.847 68 Q CB -0.002 28.744 28.738 0.013 0.000 0.903 68 Q HN 0.467 nan 8.270 nan 0.000 0.433 69 E N -0.074 120.139 120.200 0.020 0.000 2.047 69 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 69 E C 1.389 178.005 176.600 0.027 0.000 0.987 69 E CA 1.297 57.713 56.400 0.026 0.000 0.799 69 E CB 0.087 29.807 29.700 0.032 0.000 0.752 69 E HN 0.411 nan 8.360 nan 0.000 0.449 70 D N 1.078 121.495 120.400 0.028 0.000 2.133 70 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 70 D C 1.564 177.874 176.300 0.016 0.000 0.997 70 D CA 1.137 55.153 54.000 0.027 0.000 0.840 70 D CB -0.358 40.459 40.800 0.028 0.000 0.947 70 D HN 0.256 nan 8.370 nan 0.000 0.452 71 D N -0.104 120.305 120.400 0.015 0.000 2.144 71 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 71 D C 2.108 178.414 176.300 0.010 0.000 0.984 71 D CA 0.637 54.644 54.000 0.012 0.000 0.834 71 D CB -0.083 40.725 40.800 0.013 0.000 0.955 71 D HN 0.164 nan 8.370 nan 0.000 0.465 72 M N 0.218 119.824 119.600 0.011 0.000 2.175 72 M HA -0.032 4.448 4.480 -0.001 0.000 0.264 72 M C 2.416 178.709 176.300 -0.012 0.000 1.063 72 M CA 0.697 56.002 55.300 0.008 0.000 1.119 72 M CB -0.931 31.677 32.600 0.013 0.000 1.377 72 M HN 0.045 nan 8.290 nan 0.000 0.415 73 L N -0.205 121.007 121.223 -0.020 0.000 2.191 73 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 73 L C 1.686 178.522 176.870 -0.058 0.000 1.103 73 L CA 0.842 55.646 54.840 -0.060 0.000 0.769 73 L CB -0.775 41.267 42.059 -0.029 0.000 0.908 73 L HN 0.285 nan 8.230 nan 0.000 0.438 74 D N 0.346 120.732 120.400 -0.023 0.000 2.378 74 D HA -0.126 4.514 4.640 -0.001 0.000 0.222 74 D C 1.732 178.028 176.300 -0.006 0.000 0.980 74 D CA 1.026 55.017 54.000 -0.015 0.000 0.907 74 D CB 0.154 40.953 40.800 -0.001 0.000 0.899 74 D HN 0.417 nan 8.370 nan 0.000 0.527 75 K N 0.028 120.426 120.400 -0.004 0.000 2.354 75 K HA 0.232 4.551 4.320 -0.001 0.000 0.194 75 K C 0.680 177.294 176.600 0.023 0.000 1.038 75 K CA -0.195 56.108 56.287 0.025 0.000 1.052 75 K CB 1.078 33.603 32.500 0.041 0.000 0.861 75 K HN -0.085 nan 8.250 nan 0.000 0.535 76 A N 1.440 124.231 122.820 -0.047 0.000 2.477 76 A HA 0.046 4.366 4.320 -0.001 0.000 0.246 76 A C -0.933 176.670 177.584 0.032 0.000 1.078 76 A CA -0.233 51.746 52.037 -0.096 0.000 0.770 76 A CB -0.086 18.644 19.000 -0.449 0.000 1.011 76 A HN 0.411 nan 8.150 nan 0.000 0.494 77 W N 2.253 123.549 121.300 -0.006 0.000 2.272 77 W HA 0.449 5.108 4.660 -0.001 0.000 0.318 77 W C 1.037 177.646 176.519 0.151 0.000 1.255 77 W CA 0.923 58.327 57.345 0.098 0.000 1.200 77 W CB 0.693 30.282 29.460 0.216 0.000 1.170 77 W HN 1.593 nan 8.180 nan 0.000 0.549 78 G N 4.849 113.363 108.800 -0.476 0.000 2.225 78 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.264 78 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.264 78 G C -0.503 174.413 174.900 0.028 0.000 1.060 78 G CA -0.188 44.692 45.100 -0.366 0.000 0.833 78 G HN 0.759 nan 8.290 nan 0.000 0.498 79 L N 0.171 121.371 121.223 -0.038 0.000 2.490 79 L HA 0.599 4.939 4.340 -0.001 0.000 0.274 79 L C 0.468 177.336 176.870 -0.003 0.000 1.201 79 L CA 0.472 55.316 54.840 0.006 0.000 0.869 79 L CB 0.455 42.473 42.059 -0.068 0.000 1.123 79 L HN 0.397 nan 8.230 nan 0.000 0.484 80 E N 4.748 124.969 120.200 0.034 0.000 2.416 80 E HA 0.329 4.679 4.350 -0.001 0.000 0.273 80 E C -2.112 174.441 176.600 -0.079 0.000 0.935 80 E CA -1.626 54.754 56.400 -0.033 0.000 0.784 80 E CB 1.592 31.271 29.700 -0.036 0.000 1.301 80 E HN 0.381 nan 8.360 nan 0.000 0.454 81 P HA -0.164 nan 4.420 nan 0.000 0.217 81 P C 0.064 177.084 177.300 -0.466 0.000 1.148 81 P CA 1.319 64.287 63.100 -0.219 0.000 0.828 81 P CB 0.226 31.804 31.700 -0.203 0.000 0.783 82 E N -1.115 118.795 120.200 -0.483 0.000 2.419 82 E HA 0.134 4.484 4.350 -0.001 0.000 0.190 82 E C -0.011 176.478 176.600 -0.186 0.000 1.040 82 E CA -0.176 55.769 56.400 -0.758 0.000 0.900 82 E CB 0.032 29.444 29.700 -0.480 0.000 1.054 82 E HN 0.161 nan 8.360 nan 0.000 0.462 83 S N 1.408 117.100 115.700 -0.014 0.000 2.576 83 S HA 0.332 4.802 4.470 -0.001 0.000 0.276 83 S C 0.174 174.943 174.600 0.282 0.000 1.339 83 S CA -0.274 58.050 58.200 0.208 0.000 1.039 83 S CB 0.685 64.096 63.200 0.353 0.000 0.902 83 S HN 0.140 nan 8.310 nan 0.000 0.516 84 R N 0.930 121.608 120.500 0.296 0.000 2.680 84 R HA 0.381 4.720 4.340 -0.001 0.000 0.269 84 R C -1.438 174.988 176.300 0.209 0.000 1.026 84 R CA -0.690 55.552 56.100 0.236 0.000 0.889 84 R CB 0.824 31.244 30.300 0.201 0.000 1.241 84 R HN 0.538 nan 8.270 nan 0.000 0.463 85 L N 1.934 123.241 121.223 0.139 0.000 2.281 85 L HA 0.163 4.503 4.340 -0.001 0.000 0.285 85 L C 1.643 178.558 176.870 0.075 0.000 1.074 85 L CA -0.137 54.770 54.840 0.112 0.000 0.817 85 L CB 1.331 43.434 42.059 0.074 0.000 1.168 85 L HN 0.831 nan 8.230 nan 0.000 0.434 86 S N 0.311 116.048 115.700 0.062 0.000 2.442 86 S HA -0.176 4.294 4.470 -0.001 0.000 0.236 86 S C 1.671 176.272 174.600 0.002 0.000 1.007 86 S CA 0.807 59.021 58.200 0.024 0.000 0.965 86 S CB -0.631 62.571 63.200 0.003 0.000 0.773 86 S HN 0.898 nan 8.310 nan 0.000 0.504 87 C N -0.297 119.007 119.300 0.007 0.000 2.562 87 C HA 0.323 4.783 4.460 -0.001 0.000 0.266 87 C C 2.152 177.141 174.990 -0.002 0.000 1.382 87 C CA -0.259 58.753 59.018 -0.009 0.000 1.742 87 C CB -0.837 26.903 27.740 0.001 0.000 1.812 87 C HN 0.439 nan 8.230 nan 0.000 0.559 88 Q N 1.179 120.984 119.800 0.009 0.000 2.431 88 Q HA 0.367 4.707 4.340 -0.001 0.000 0.244 88 Q C 1.144 177.142 176.000 -0.004 0.000 0.880 88 Q CA 0.812 56.618 55.803 0.005 0.000 0.954 88 Q CB 0.078 28.825 28.738 0.016 0.000 1.105 88 Q HN 0.688 nan 8.270 nan 0.000 0.558 89 A N 2.283 125.102 122.820 -0.000 0.000 2.396 89 A HA 0.343 4.663 4.320 -0.001 0.000 0.279 89 A C -0.229 177.340 177.584 -0.024 0.000 1.165 89 A CA 0.000 52.028 52.037 -0.016 0.000 0.824 89 A CB -0.002 18.999 19.000 0.001 0.000 1.100 89 A HN 0.069 nan 8.150 nan 0.000 0.516 90 R N 2.251 122.730 120.500 -0.036 0.000 2.393 90 R HA 0.455 4.794 4.340 -0.001 0.000 0.310 90 R C -0.692 175.585 176.300 -0.038 0.000 0.968 90 R CA -0.755 55.325 56.100 -0.033 0.000 0.867 90 R CB 1.792 32.074 30.300 -0.031 0.000 1.124 90 R HN 0.521 nan 8.270 nan 0.000 0.450 91 V N 2.774 122.670 119.914 -0.030 0.000 2.843 91 V HA -0.005 4.114 4.120 -0.001 0.000 0.305 91 V C 1.278 177.355 176.094 -0.029 0.000 1.065 91 V CA 0.453 62.736 62.300 -0.028 0.000 1.116 91 V CB 1.160 32.971 31.823 -0.020 0.000 0.968 91 V HN 1.041 nan 8.190 nan 0.000 0.487 92 T N 0.110 114.647 114.554 -0.029 0.000 2.709 92 T HA 0.163 4.512 4.350 -0.001 0.000 0.174 92 T C 0.602 175.290 174.700 -0.020 0.000 0.774 92 T CA 0.444 62.528 62.100 -0.027 0.000 1.309 92 T CB 0.100 68.948 68.868 -0.033 0.000 2.586 92 T HN 0.665 nan 8.240 nan 0.000 0.401 93 D N 0.222 120.611 120.400 -0.018 0.000 2.535 93 D HA 0.270 4.910 4.640 -0.001 0.000 0.229 93 D C 0.105 176.399 176.300 -0.009 0.000 1.238 93 D CA -0.302 53.690 54.000 -0.013 0.000 0.824 93 D CB 0.360 41.153 40.800 -0.012 0.000 1.045 93 D HN 0.669 nan 8.370 nan 0.000 0.500 94 E N 0.383 120.577 120.200 -0.010 0.000 2.266 94 E HA 0.263 4.613 4.350 -0.001 0.000 0.268 94 E C -1.200 175.399 176.600 -0.001 0.000 0.879 94 E CA -0.712 55.685 56.400 -0.004 0.000 0.762 94 E CB 1.579 31.278 29.700 -0.003 0.000 1.199 94 E HN -0.202 nan 8.360 nan 0.000 0.422 95 D N 2.364 122.766 120.400 0.003 0.000 2.399 95 D HA 0.253 4.893 4.640 -0.001 0.000 0.241 95 D C -0.367 175.941 176.300 0.012 0.000 1.133 95 D CA 0.418 54.422 54.000 0.006 0.000 0.890 95 D CB 0.621 41.425 40.800 0.006 0.000 1.201 95 D HN 0.267 nan 8.370 nan 0.000 0.432 96 L N 0.599 121.830 121.223 0.013 0.000 2.323 96 L HA 0.644 4.984 4.340 -0.001 0.000 0.265 96 L C -0.616 176.267 176.870 0.021 0.000 1.012 96 L CA -1.236 53.617 54.840 0.022 0.000 0.820 96 L CB 1.934 44.006 42.059 0.022 0.000 1.334 96 L HN -0.020 nan 8.230 nan 0.000 0.427 97 V N 2.025 121.956 119.914 0.028 0.000 2.483 97 V HA 0.500 4.619 4.120 -0.001 0.000 0.297 97 V C -0.415 175.694 176.094 0.026 0.000 1.027 97 V CA -0.521 61.793 62.300 0.023 0.000 0.855 97 V CB 2.258 34.094 31.823 0.023 0.000 0.995 97 V HN 0.425 nan 8.190 nan 0.000 0.424 98 V N 4.287 124.211 119.914 0.017 0.000 2.604 98 V HA 0.543 4.662 4.120 -0.001 0.000 0.305 98 V C -0.307 175.789 176.094 0.002 0.000 1.043 98 V CA -0.656 61.650 62.300 0.011 0.000 0.888 98 V CB 2.102 33.928 31.823 0.004 0.000 0.995 98 V HN 0.939 nan 8.190 nan 0.000 0.429 99 E N 3.812 124.008 120.200 -0.007 0.000 2.187 99 E HA 0.565 4.915 4.350 -0.001 0.000 0.268 99 E C -1.323 175.254 176.600 -0.039 0.000 0.896 99 E CA -0.685 55.714 56.400 -0.001 0.000 0.766 99 E CB 1.671 31.378 29.700 0.013 0.000 1.142 99 E HN 0.638 nan 8.360 nan 0.000 0.408 100 I N 5.977 126.524 120.570 -0.037 0.000 2.342 100 I HA 0.257 4.427 4.170 -0.001 0.000 0.291 100 I C -2.013 174.110 176.117 0.011 0.000 1.010 100 I CA -2.262 58.964 61.300 -0.125 0.000 1.308 100 I CB 1.156 38.930 38.000 -0.376 0.000 1.400 100 I HN 0.423 nan 8.210 nan 0.000 0.488 101 P HA 0.077 nan 4.420 nan 0.000 0.269 101 P C 0.372 177.848 177.300 0.293 0.000 1.217 101 P CA -0.390 62.810 63.100 0.168 0.000 0.783 101 P CB 0.538 32.349 31.700 0.186 0.000 0.898 102 R N 0.446 121.151 120.500 0.340 0.000 2.189 102 R HA 0.018 4.358 4.340 -0.001 0.000 0.218 102 R C 0.201 176.564 176.300 0.105 0.000 1.074 102 R CA 1.176 57.414 56.100 0.230 0.000 0.991 102 R CB -0.564 29.867 30.300 0.218 0.000 0.883 102 R HN 0.598 nan 8.270 nan 0.000 0.457 103 Y N -1.079 119.107 120.300 -0.190 0.000 2.592 103 Y HA 0.253 4.803 4.550 0.000 0.000 0.334 103 Y C -1.117 174.652 175.900 -0.218 0.000 1.136 103 Y CA -1.071 56.763 58.100 -0.442 0.000 1.042 103 Y CB 1.807 39.588 38.460 -1.133 0.000 1.325 103 Y HN -0.038 nan 8.280 nan 0.000 0.457 104 T N 2.745 116.762 114.554 -0.895 0.000 2.912 104 T HA 0.632 4.982 4.350 -0.001 0.000 0.299 104 T C -1.004 173.292 174.700 -0.674 0.000 1.052 104 T CA -0.733 61.118 62.100 -0.415 0.000 0.996 104 T CB 1.217 69.971 68.868 -0.190 0.000 1.070 104 T HN 0.602 nan 8.240 nan 0.000 0.465 105 I N 3.203 123.653 120.570 -0.199 0.000 2.441 105 I HA 0.385 4.555 4.170 -0.001 0.000 0.287 105 I C 0.221 176.214 176.117 -0.208 0.000 1.049 105 I CA -0.279 60.931 61.300 -0.150 0.000 1.381 105 I CB 0.630 38.622 38.000 -0.012 0.000 1.409 105 I HN 0.664 nan 8.210 nan 0.000 0.523 106 N N 4.860 123.409 118.700 -0.251 0.000 2.701 106 N HA 0.133 4.872 4.740 -0.001 0.000 0.258 106 N C 0.460 175.890 175.510 -0.133 0.000 1.262 106 N CA -0.395 52.556 53.050 -0.166 0.000 0.780 106 N CB 0.459 38.864 38.487 -0.137 0.000 1.380 106 N HN 0.448 nan 8.380 nan 0.000 0.548 107 H N 1.254 120.330 119.070 0.010 0.000 2.518 107 H HA -0.053 4.503 4.556 -0.001 0.000 0.294 107 H C 1.187 176.518 175.328 0.006 0.000 1.083 107 H CA 1.491 57.549 56.048 0.017 0.000 1.264 107 H CB 0.413 30.187 29.762 0.020 0.000 1.370 107 H HN 0.600 nan 8.280 nan 0.000 0.560 108 A N 0.765 123.635 122.820 0.083 0.000 2.267 108 A HA 0.039 4.359 4.320 -0.001 0.000 0.213 108 A C 1.487 179.077 177.584 0.010 0.000 1.192 108 A CA -0.339 51.724 52.037 0.043 0.000 0.851 108 A CB 0.050 19.066 19.000 0.027 0.000 0.881 108 A HN 0.165 nan 8.150 nan 0.000 0.494 109 R N 1.240 121.735 120.500 -0.009 0.000 2.679 109 R HA 0.138 4.478 4.340 -0.001 0.000 0.268 109 R C -0.355 175.941 176.300 -0.006 0.000 1.044 109 R CA 0.268 56.352 56.100 -0.025 0.000 1.105 109 R CB 0.338 30.607 30.300 -0.052 0.000 0.989 109 R HN 0.530 nan 8.270 nan 0.000 0.447 110 E N 0.000 120.194 120.200 -0.010 0.000 2.725 110 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 110 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 110 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440