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 3cgi_1_B DATA FIRST_RESID 7 DATA SEQUENCE TDRMIQEYVP GKQVTLAHLI ANPGKDLFKK LGLQDAVSAI GILTITPSEA DATA SEQUENCE SIIACDIATK SGAVEIGFLD RFTGAVVLTG DVSAVEYALK QVTRTLGEMM DATA SEQUENCE QFTTCSITRT LE 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.701 174.700 0.002 0.000 1.109 7 T CA 0.000 62.101 62.100 0.002 0.000 1.349 7 T CB 0.000 68.869 68.868 0.002 0.000 0.612 8 D N 1.883 122.284 120.400 0.003 0.000 2.400 8 D HA 0.384 4.991 4.640 -0.055 0.000 0.238 8 D C 0.448 176.750 176.300 0.004 0.000 1.157 8 D CA 0.208 54.210 54.000 0.003 0.000 0.889 8 D CB 0.692 41.494 40.800 0.003 0.000 1.199 8 D HN 0.338 nan 8.370 nan 0.000 0.436 9 R N 1.331 121.834 120.500 0.005 0.000 2.628 9 R HA 0.645 4.952 4.340 -0.055 0.000 0.288 9 R C -1.281 175.024 176.300 0.007 0.000 0.980 9 R CA -0.711 55.392 56.100 0.006 0.000 0.891 9 R CB 1.486 31.790 30.300 0.006 0.000 1.188 9 R HN 0.494 nan 8.270 nan 0.000 0.450 10 M N 4.375 123.980 119.600 0.009 0.000 2.470 10 M HA 0.449 4.896 4.480 -0.055 0.000 0.285 10 M C -1.536 174.772 176.300 0.015 0.000 1.213 10 M CA -0.686 54.620 55.300 0.010 0.000 0.901 10 M CB 2.120 34.726 32.600 0.010 0.000 1.718 10 M HN 0.551 nan 8.290 nan 0.000 0.469 11 I N 3.470 124.048 120.570 0.013 0.000 2.395 11 I HA 0.213 4.350 4.170 -0.055 0.000 0.289 11 I C -0.562 175.568 176.117 0.022 0.000 1.023 11 I CA -0.441 60.870 61.300 0.018 0.000 1.350 11 I CB 1.412 39.417 38.000 0.010 0.000 1.409 11 I HN 0.602 nan 8.210 nan 0.000 0.507 12 Q N 4.987 124.811 119.800 0.039 0.000 2.327 12 Q HA 0.453 4.760 4.340 -0.055 0.000 0.270 12 Q C -1.228 174.812 176.000 0.067 0.000 1.022 12 Q CA -0.698 55.136 55.803 0.051 0.000 0.773 12 Q CB 1.408 30.185 28.738 0.065 0.000 1.251 12 Q HN 0.446 nan 8.270 nan 0.000 0.457 13 E N 2.929 123.142 120.200 0.021 0.000 2.194 13 E HA 0.165 4.482 4.350 -0.055 0.000 0.284 13 E C -0.977 175.626 176.600 0.005 0.000 1.035 13 E CA -0.702 55.672 56.400 -0.044 0.000 0.836 13 E CB 0.442 30.096 29.700 -0.077 0.000 1.070 13 E HN 0.687 nan 8.360 nan 0.000 0.401 14 Y N 0.829 121.125 120.300 -0.007 0.000 2.308 14 Y HA 0.520 5.037 4.550 -0.055 0.000 0.329 14 Y C -0.137 175.757 175.900 -0.010 0.000 1.111 14 Y CA -1.211 56.885 58.100 -0.008 0.000 1.179 14 Y CB 0.665 39.123 38.460 -0.005 0.000 1.201 14 Y HN 0.163 nan 8.280 nan 0.000 0.483 15 V N 0.963 120.965 119.914 0.147 0.000 3.049 15 V HA 0.679 4.766 4.120 -0.055 0.000 0.309 15 V C -2.615 173.525 176.094 0.077 0.000 1.148 15 V CA -2.182 60.167 62.300 0.082 0.000 0.990 15 V CB 1.414 33.240 31.823 0.006 0.000 1.039 15 V HN 0.873 nan 8.190 nan 0.000 0.430 16 P HA 0.408 nan 4.420 nan 0.000 0.271 16 P C 0.356 177.637 177.300 -0.031 0.000 1.216 16 P CA 0.396 63.507 63.100 0.018 0.000 0.776 16 P CB 1.097 32.806 31.700 0.015 0.000 0.881 17 G N 1.959 110.732 108.800 -0.046 0.000 2.621 17 G HA2 0.341 4.268 3.960 -0.055 0.000 0.271 17 G HA3 0.341 4.268 3.960 -0.055 0.000 0.271 17 G C -0.752 174.034 174.900 -0.190 0.000 1.236 17 G CA -0.722 44.320 45.100 -0.097 0.000 0.958 17 G HN 0.491 nan 8.290 nan 0.000 0.512 18 K N 0.412 120.622 120.400 -0.317 0.000 2.507 18 K HA 0.382 4.669 4.320 -0.055 0.000 0.253 18 K C -0.615 175.723 176.600 -0.436 0.000 0.969 18 K CA -0.234 55.617 56.287 -0.726 0.000 0.908 18 K CB 1.604 33.405 32.500 -1.165 0.000 1.127 18 K HN 0.560 nan 8.250 nan 0.000 0.437 19 Q N 2.024 121.785 119.800 -0.065 0.000 2.352 19 Q HA 0.247 4.554 4.340 -0.055 0.000 0.270 19 Q C -1.712 174.454 176.000 0.277 0.000 1.006 19 Q CA -0.699 55.206 55.803 0.170 0.000 0.880 19 Q CB 2.076 30.846 28.738 0.053 0.000 1.392 19 Q HN 0.325 nan 8.270 nan 0.000 0.401 20 V N 3.946 124.003 119.914 0.238 0.000 2.334 20 V HA 0.201 4.288 4.120 -0.055 0.000 0.267 20 V C 0.603 176.746 176.094 0.082 0.000 1.040 20 V CA 0.086 62.461 62.300 0.126 0.000 0.866 20 V CB 1.042 32.900 31.823 0.057 0.000 1.019 20 V HN 1.000 nan 8.190 nan 0.000 0.468 21 T N 4.774 119.368 114.554 0.068 0.000 3.009 21 T HA 0.175 4.492 4.350 -0.055 0.000 0.258 21 T C 0.217 174.942 174.700 0.041 0.000 1.063 21 T CA 0.657 62.786 62.100 0.049 0.000 1.139 21 T CB 0.065 68.958 68.868 0.041 0.000 0.890 21 T HN 0.261 nan 8.240 nan 0.000 0.471 22 L N 0.786 122.034 121.223 0.042 0.000 2.408 22 L HA 0.748 5.054 4.340 -0.055 0.000 0.268 22 L C -1.592 175.308 176.870 0.051 0.000 0.986 22 L CA -0.912 53.956 54.840 0.047 0.000 0.820 22 L CB 1.772 43.853 42.059 0.037 0.000 1.303 22 L HN -0.014 nan 8.230 nan 0.000 0.411 23 A N 3.236 126.098 122.820 0.070 0.000 2.876 23 A HA 0.555 4.841 4.320 -0.055 0.000 0.309 23 A C -1.665 175.969 177.584 0.083 0.000 1.168 23 A CA -0.298 51.768 52.037 0.049 0.000 0.762 23 A CB -0.089 18.918 19.000 0.012 0.000 1.262 23 A HN 0.813 nan 8.150 nan 0.000 0.435 24 H N 1.275 120.339 119.070 -0.010 0.000 2.589 24 H HA 0.694 5.217 4.556 -0.055 0.000 0.351 24 H C -1.354 173.973 175.328 -0.002 0.000 1.074 24 H CA -0.635 55.411 56.048 -0.002 0.000 1.203 24 H CB 1.457 31.221 29.762 0.004 0.000 1.558 24 H HN 0.576 nan 8.280 nan 0.000 0.522 25 L N 6.230 127.137 121.223 -0.527 0.000 2.282 25 L HA 0.487 4.794 4.340 -0.055 0.000 0.288 25 L C -1.264 175.429 176.870 -0.296 0.000 1.033 25 L CA -0.260 54.407 54.840 -0.287 0.000 0.807 25 L CB 0.650 42.588 42.059 -0.202 0.000 1.209 25 L HN 0.668 nan 8.230 nan 0.000 0.423 26 I N 5.764 126.301 120.570 -0.054 0.000 2.382 26 I HA 0.358 4.495 4.170 -0.055 0.000 0.285 26 I C 0.961 177.089 176.117 0.018 0.000 1.007 26 I CA -0.447 60.868 61.300 0.025 0.000 1.142 26 I CB 1.772 39.845 38.000 0.121 0.000 1.289 26 I HN 0.824 nan 8.210 nan 0.000 0.453 27 A N 5.176 127.995 122.820 -0.001 0.000 1.898 27 A HA -0.048 4.238 4.320 -0.055 0.000 0.216 27 A C 0.773 178.358 177.584 0.002 0.000 1.181 27 A CA 1.334 53.369 52.037 -0.004 0.000 0.620 27 A CB -0.356 18.637 19.000 -0.012 0.000 0.819 27 A HN 0.817 nan 8.150 nan 0.000 0.442 28 N N 0.267 118.973 118.700 0.010 0.000 2.752 28 N HA 0.325 5.032 4.740 -0.055 0.000 0.260 28 N C -3.044 172.478 175.510 0.020 0.000 1.562 28 N CA -0.968 52.081 53.050 -0.001 0.000 0.788 28 N CB 1.460 39.943 38.487 -0.007 0.000 1.192 28 N HN 0.271 nan 8.380 nan 0.000 0.503 29 P HA 0.192 nan 4.420 nan 0.000 0.274 29 P C 0.522 177.856 177.300 0.057 0.000 1.231 29 P CA -0.178 62.975 63.100 0.089 0.000 0.790 29 P CB 0.794 32.606 31.700 0.187 0.000 0.951 30 G N 1.198 110.041 108.800 0.071 0.000 2.569 30 G HA2 0.031 3.958 3.960 -0.055 0.000 0.249 30 G HA3 0.031 3.958 3.960 -0.055 0.000 0.249 30 G C 0.843 175.791 174.900 0.080 0.000 1.216 30 G CA -0.444 44.687 45.100 0.051 0.000 0.845 30 G HN 0.621 nan 8.290 nan 0.000 0.568 31 K N -0.239 120.188 120.400 0.046 0.000 2.097 31 K HA -0.135 4.152 4.320 -0.055 0.000 0.206 31 K C 1.828 178.504 176.600 0.127 0.000 1.049 31 K CA 1.795 58.124 56.287 0.070 0.000 0.933 31 K CB -0.121 32.395 32.500 0.026 0.000 0.717 31 K HN 0.567 nan 8.250 nan 0.000 0.442 32 D N 0.249 120.703 120.400 0.090 0.000 2.117 32 D HA -0.181 4.426 4.640 -0.055 0.000 0.197 32 D C 1.863 178.224 176.300 0.102 0.000 0.987 32 D CA 0.855 54.905 54.000 0.083 0.000 0.829 32 D CB -0.011 40.822 40.800 0.055 0.000 0.961 32 D HN 0.169 nan 8.370 nan 0.000 0.460 33 L N -0.458 120.834 121.223 0.116 0.000 2.017 33 L HA -0.045 4.262 4.340 -0.055 0.000 0.208 33 L C 2.042 179.005 176.870 0.156 0.000 1.073 33 L CA 1.636 56.548 54.840 0.119 0.000 0.745 33 L CB -1.107 41.025 42.059 0.121 0.000 0.894 33 L HN 0.117 nan 8.230 nan 0.000 0.432 34 F N 0.393 120.371 119.950 0.047 0.000 2.161 34 F HA -0.255 4.241 4.527 -0.051 0.000 0.300 34 F C 2.346 178.181 175.800 0.058 0.000 1.089 34 F CA 1.971 60.004 58.000 0.055 0.000 1.282 34 F CB -0.111 38.914 39.000 0.041 0.000 1.010 34 F HN 0.089 nan 8.300 nan 0.000 0.485 35 K N -0.216 120.307 120.400 0.206 0.000 2.116 35 K HA -0.101 4.186 4.320 -0.055 0.000 0.203 35 K C 1.963 178.588 176.600 0.041 0.000 1.052 35 K CA 1.031 57.384 56.287 0.110 0.000 0.952 35 K CB -0.142 32.426 32.500 0.114 0.000 0.729 35 K HN 0.190 nan 8.250 nan 0.000 0.446 36 K N 0.834 121.260 120.400 0.043 0.000 2.283 36 K HA -0.038 4.249 4.320 -0.055 0.000 0.202 36 K C 1.642 178.237 176.600 -0.008 0.000 1.048 36 K CA 0.730 57.027 56.287 0.016 0.000 0.948 36 K CB 0.052 32.567 32.500 0.025 0.000 0.742 36 K HN 0.121 nan 8.250 nan 0.000 0.458 37 L N -0.422 120.797 121.223 -0.006 0.000 2.591 37 L HA 0.068 4.375 4.340 -0.055 0.000 0.228 37 L C 1.073 177.914 176.870 -0.049 0.000 1.133 37 L CA 0.326 55.165 54.840 -0.001 0.000 0.880 37 L CB 0.024 42.131 42.059 0.079 0.000 1.033 37 L HN 0.387 nan 8.230 nan 0.000 0.450 38 G N 0.576 109.340 108.800 -0.058 0.000 2.143 38 G HA2 -0.277 3.650 3.960 -0.055 0.000 0.248 38 G HA3 -0.277 3.650 3.960 -0.055 0.000 0.248 38 G C 0.201 175.072 174.900 -0.047 0.000 0.991 38 G CA -0.192 44.875 45.100 -0.054 0.000 0.689 38 G HN 0.227 nan 8.290 nan 0.000 0.522 39 L N 0.200 121.338 121.223 -0.142 0.000 2.380 39 L HA 0.433 4.740 4.340 -0.055 0.000 0.273 39 L C 1.023 177.852 176.870 -0.068 0.000 1.138 39 L CA -0.211 54.473 54.840 -0.259 0.000 0.832 39 L CB 0.848 42.332 42.059 -0.958 0.000 1.124 39 L HN 0.308 nan 8.230 nan 0.000 0.454 40 Q N 1.210 121.036 119.800 0.043 0.000 2.286 40 Q HA 0.404 4.711 4.340 -0.055 0.000 0.250 40 Q C -0.865 175.274 176.000 0.232 0.000 1.021 40 Q CA -0.861 55.022 55.803 0.134 0.000 0.930 40 Q CB 1.529 30.315 28.738 0.079 0.000 1.266 40 Q HN 0.629 nan 8.270 nan 0.000 0.491 41 D N -1.111 119.394 120.400 0.174 0.000 9.948 41 D HA -0.181 4.426 4.640 -0.055 0.000 0.354 41 D C -1.323 175.065 176.300 0.146 0.000 2.964 41 D CA 0.855 54.942 54.000 0.145 0.000 2.324 41 D CB -0.232 40.647 40.800 0.132 0.000 1.175 41 D HN 0.701 nan 8.370 nan 0.000 1.063 42 A N 0.045 122.890 122.820 0.042 0.000 2.483 42 A HA 0.458 4.745 4.320 -0.055 0.000 0.238 42 A C 0.580 178.010 177.584 -0.258 0.000 1.070 42 A CA 0.089 52.086 52.037 -0.067 0.000 0.770 42 A CB 0.339 19.302 19.000 -0.061 0.000 1.008 42 A HN 0.745 nan 8.150 nan 0.000 0.497 43 V N 2.375 121.970 119.914 -0.532 0.000 2.814 43 V HA 0.325 4.412 4.120 -0.055 0.000 0.307 43 V C 0.963 176.702 176.094 -0.591 0.000 1.089 43 V CA 1.121 62.750 62.300 -1.119 0.000 1.212 43 V CB 0.260 31.648 31.823 -0.724 0.000 0.912 43 V HN 1.300 nan 8.190 nan 0.000 0.497 44 S N 3.028 118.415 115.700 -0.522 0.000 2.671 44 S HA 0.846 5.283 4.470 -0.055 0.000 0.277 44 S C -0.400 174.187 174.600 -0.021 0.000 1.165 44 S CA -0.379 57.740 58.200 -0.135 0.000 0.822 44 S CB 1.644 64.846 63.200 0.004 0.000 1.150 44 S HN 1.452 nan 8.310 nan 0.000 0.479 45 A N 0.848 123.675 122.820 0.013 0.000 2.483 45 A HA 0.582 4.869 4.320 -0.055 0.000 0.238 45 A C 0.355 177.996 177.584 0.096 0.000 1.070 45 A CA -0.218 51.845 52.037 0.043 0.000 0.770 45 A CB -0.852 18.158 19.000 0.017 0.000 1.008 45 A HN 1.401 nan 8.150 nan 0.000 0.497 46 I N -1.261 119.365 120.570 0.094 0.000 2.689 46 I HA 0.841 4.978 4.170 -0.055 0.000 0.299 46 I C 0.106 176.238 176.117 0.025 0.000 1.059 46 I CA -0.911 60.436 61.300 0.078 0.000 1.055 46 I CB 2.473 40.540 38.000 0.112 0.000 1.243 46 I HN 0.619 nan 8.210 nan 0.000 0.425 47 G N 4.923 113.716 108.800 -0.011 0.000 2.470 47 G HA2 0.730 4.657 3.960 -0.055 0.000 0.320 47 G HA3 0.730 4.657 3.960 -0.055 0.000 0.320 47 G C -1.366 173.509 174.900 -0.042 0.000 1.245 47 G CA -0.544 44.541 45.100 -0.024 0.000 0.935 47 G HN 0.457 nan 8.290 nan 0.000 0.476 48 I N 1.697 122.269 120.570 0.003 0.000 2.418 48 I HA 0.411 4.548 4.170 -0.055 0.000 0.287 48 I C -0.294 175.830 176.117 0.011 0.000 1.008 48 I CA -0.295 61.004 61.300 -0.002 0.000 1.104 48 I CB 1.872 39.907 38.000 0.059 0.000 1.264 48 I HN 0.236 nan 8.210 nan 0.000 0.438 49 L N 5.441 126.652 121.223 -0.020 0.000 2.346 49 L HA 0.665 4.972 4.340 -0.055 0.000 0.274 49 L C -0.294 176.586 176.870 0.018 0.000 1.007 49 L CA -0.435 54.403 54.840 -0.004 0.000 0.818 49 L CB 2.146 44.188 42.059 -0.028 0.000 1.284 49 L HN 0.442 nan 8.230 nan 0.000 0.424 50 T N 4.066 118.639 114.554 0.032 0.000 2.791 50 T HA 0.670 4.987 4.350 -0.055 0.000 0.288 50 T C -0.433 174.301 174.700 0.057 0.000 0.999 50 T CA -0.204 61.924 62.100 0.046 0.000 0.952 50 T CB 0.734 69.628 68.868 0.044 0.000 0.938 50 T HN 0.252 nan 8.240 nan 0.000 0.444 51 I N 2.688 123.299 120.570 0.068 0.000 2.533 51 I HA 0.425 4.562 4.170 -0.055 0.000 0.290 51 I C -0.200 175.985 176.117 0.112 0.000 1.056 51 I CA -0.712 60.650 61.300 0.103 0.000 1.057 51 I CB 2.508 40.557 38.000 0.082 0.000 1.240 51 I HN 0.473 nan 8.210 nan 0.000 0.423 52 T N 6.320 120.958 114.554 0.140 0.000 2.841 52 T HA 0.463 4.780 4.350 -0.055 0.000 0.283 52 T C -2.653 172.108 174.700 0.100 0.000 1.000 52 T CA -1.431 60.723 62.100 0.090 0.000 0.977 52 T CB 1.961 70.852 68.868 0.039 0.000 0.979 52 T HN 0.298 nan 8.240 nan 0.000 0.446 53 P HA 0.146 nan 4.420 nan 0.000 0.274 53 P C 0.998 178.342 177.300 0.073 0.000 1.237 53 P CA -0.395 62.736 63.100 0.052 0.000 0.793 53 P CB 0.712 32.429 31.700 0.030 0.000 0.977 54 S N 0.769 116.496 115.700 0.046 0.000 2.400 54 S HA -0.229 4.208 4.470 -0.055 0.000 0.232 54 S C 1.416 176.019 174.600 0.004 0.000 1.025 54 S CA 1.501 59.719 58.200 0.031 0.000 0.993 54 S CB -1.101 62.111 63.200 0.021 0.000 0.808 54 S HN 0.406 nan 8.310 nan 0.000 0.478 55 E N 2.157 122.355 120.200 -0.003 0.000 2.204 55 E HA 0.180 4.496 4.350 -0.055 0.000 0.194 55 E C 2.161 178.767 176.600 0.010 0.000 0.989 55 E CA 0.909 57.297 56.400 -0.021 0.000 0.824 55 E CB -0.691 28.997 29.700 -0.020 0.000 0.756 55 E HN 0.727 nan 8.360 nan 0.000 0.477 56 A N 0.905 123.762 122.820 0.063 0.000 2.125 56 A HA -0.194 4.093 4.320 -0.055 0.000 0.219 56 A C 2.178 179.765 177.584 0.005 0.000 1.156 56 A CA 1.479 53.559 52.037 0.072 0.000 0.671 56 A CB -0.815 18.320 19.000 0.226 0.000 0.794 56 A HN 0.337 nan 8.150 nan 0.000 0.459 57 S N 0.402 116.107 115.700 0.007 0.000 2.402 57 S HA -0.207 4.230 4.470 -0.055 0.000 0.233 57 S C 1.744 176.327 174.600 -0.029 0.000 1.030 57 S CA 1.576 59.769 58.200 -0.012 0.000 1.003 57 S CB -0.812 62.390 63.200 0.003 0.000 0.813 57 S HN 0.551 nan 8.310 nan 0.000 0.477 58 I N 1.334 121.887 120.570 -0.029 0.000 2.315 58 I HA -0.116 4.021 4.170 -0.055 0.000 0.248 58 I C 2.353 178.447 176.117 -0.039 0.000 1.117 58 I CA 1.283 62.564 61.300 -0.032 0.000 1.404 58 I CB -0.398 37.583 38.000 -0.031 0.000 1.071 58 I HN 0.309 nan 8.210 nan 0.000 0.419 59 I N 0.698 121.240 120.570 -0.047 0.000 2.286 59 I HA -0.198 3.939 4.170 -0.055 0.000 0.245 59 I C 2.836 178.900 176.117 -0.089 0.000 1.104 59 I CA 1.113 62.373 61.300 -0.066 0.000 1.397 59 I CB -0.581 37.371 38.000 -0.080 0.000 1.072 59 I HN 0.133 nan 8.210 nan 0.000 0.417 60 A N 0.232 122.991 122.820 -0.101 0.000 1.940 60 A HA -0.239 4.048 4.320 -0.055 0.000 0.219 60 A C 2.471 180.004 177.584 -0.085 0.000 1.176 60 A CA 1.875 53.846 52.037 -0.110 0.000 0.631 60 A CB -1.225 17.713 19.000 -0.104 0.000 0.814 60 A HN 0.539 nan 8.150 nan 0.000 0.446 61 C N -0.981 118.280 119.300 -0.065 0.000 2.429 61 C HA -0.090 4.337 4.460 -0.055 0.000 0.277 61 C C 2.495 177.455 174.990 -0.049 0.000 1.262 61 C CA 1.334 60.320 59.018 -0.054 0.000 1.733 61 C CB -1.177 26.540 27.740 -0.038 0.000 2.010 61 C HN 0.805 nan 8.230 nan 0.000 0.483 62 D N 0.569 120.940 120.400 -0.048 0.000 2.097 62 D HA -0.112 4.495 4.640 -0.055 0.000 0.195 62 D C 1.836 178.106 176.300 -0.050 0.000 0.989 62 D CA 1.290 55.266 54.000 -0.042 0.000 0.827 62 D CB -0.216 40.561 40.800 -0.038 0.000 0.966 62 D HN 0.468 nan 8.370 nan 0.000 0.456 63 I N 0.477 121.005 120.570 -0.069 0.000 2.208 63 I HA -0.278 3.859 4.170 -0.055 0.000 0.245 63 I C 2.475 178.540 176.117 -0.086 0.000 1.097 63 I CA 1.147 62.397 61.300 -0.084 0.000 1.363 63 I CB -0.359 37.573 38.000 -0.114 0.000 1.051 63 I HN 0.088 nan 8.210 nan 0.000 0.413 64 A N 0.885 123.656 122.820 -0.082 0.000 1.855 64 A HA -0.225 4.062 4.320 -0.055 0.000 0.215 64 A C 2.471 180.030 177.584 -0.041 0.000 1.191 64 A CA 2.495 54.488 52.037 -0.073 0.000 0.613 64 A CB -1.282 17.676 19.000 -0.070 0.000 0.829 64 A HN 0.511 nan 8.150 nan 0.000 0.442 65 T N -2.189 112.346 114.554 -0.031 0.000 2.915 65 T HA -0.043 4.274 4.350 -0.055 0.000 0.269 65 T C 1.674 176.372 174.700 -0.004 0.000 1.071 65 T CA 1.530 63.622 62.100 -0.013 0.000 1.132 65 T CB -0.242 68.618 68.868 -0.012 0.000 0.878 65 T HN 0.492 nan 8.240 nan 0.000 0.479 66 K N 1.449 121.842 120.400 -0.012 0.000 2.366 66 K HA 0.062 4.349 4.320 -0.055 0.000 0.198 66 K C 2.644 179.254 176.600 0.017 0.000 1.044 66 K CA 1.023 57.309 56.287 -0.001 0.000 0.973 66 K CB -0.046 32.448 32.500 -0.011 0.000 0.767 66 K HN 0.573 nan 8.250 nan 0.000 0.475 67 S N -0.456 115.251 115.700 0.012 0.000 2.489 67 S HA 0.083 4.520 4.470 -0.055 0.000 0.228 67 S C 0.907 175.607 174.600 0.167 0.000 0.995 67 S CA 0.464 58.702 58.200 0.063 0.000 0.934 67 S CB 0.286 63.445 63.200 -0.068 0.000 0.771 67 S HN 0.328 nan 8.310 nan 0.000 0.522 68 G N 0.126 108.984 108.800 0.097 0.000 2.404 68 G HA2 0.461 4.388 3.960 -0.055 0.000 0.253 68 G HA3 0.461 4.388 3.960 -0.055 0.000 0.253 68 G C -1.051 173.879 174.900 0.049 0.000 1.253 68 G CA -0.393 44.759 45.100 0.087 0.000 0.917 68 G HN 0.825 nan 8.290 nan 0.000 0.480 69 A N 0.187 123.031 122.820 0.041 0.000 3.091 69 A HA 0.627 4.914 4.320 -0.055 0.000 0.264 69 A C -0.189 177.411 177.584 0.026 0.000 1.673 69 A CA -0.107 51.946 52.037 0.026 0.000 1.362 69 A CB -0.649 18.362 19.000 0.018 0.000 1.137 69 A HN 1.316 nan 8.150 nan 0.000 0.617 70 V N 0.730 120.658 119.914 0.023 0.000 2.604 70 V HA 0.462 4.549 4.120 -0.055 0.000 0.305 70 V C -0.332 175.766 176.094 0.006 0.000 1.043 70 V CA -0.624 61.685 62.300 0.015 0.000 0.888 70 V CB 2.025 33.853 31.823 0.009 0.000 0.995 70 V HN 0.736 nan 8.190 nan 0.000 0.429 71 E N 2.161 122.364 120.200 0.006 0.000 2.235 71 E HA 0.614 4.931 4.350 -0.055 0.000 0.265 71 E C -0.869 175.721 176.600 -0.017 0.000 0.940 71 E CA -0.620 55.782 56.400 0.003 0.000 0.819 71 E CB 1.807 31.518 29.700 0.019 0.000 1.206 71 E HN 0.563 nan 8.360 nan 0.000 0.409 72 I N 3.008 123.567 120.570 -0.018 0.000 2.363 72 I HA 0.184 4.321 4.170 -0.055 0.000 0.292 72 I C 1.377 177.473 176.117 -0.035 0.000 1.075 72 I CA 0.077 61.353 61.300 -0.040 0.000 1.333 72 I CB 1.093 39.082 38.000 -0.019 0.000 1.415 72 I HN 0.729 nan 8.210 nan 0.000 0.502 73 G N 7.329 116.071 108.800 -0.097 0.000 2.424 73 G HA2 -0.036 3.891 3.960 -0.055 0.000 0.214 73 G HA3 -0.036 3.891 3.960 -0.055 0.000 0.214 73 G C 0.269 175.175 174.900 0.011 0.000 1.202 73 G CA 0.586 45.630 45.100 -0.092 0.000 0.793 73 G HN 0.635 nan 8.290 nan 0.000 0.534 74 F N -2.470 117.457 119.950 -0.039 0.000 2.693 74 F HA 0.727 5.228 4.527 -0.044 0.000 0.309 74 F C -1.685 174.109 175.800 -0.010 0.000 1.129 74 F CA -1.804 56.182 58.000 -0.023 0.000 0.948 74 F CB 1.532 40.516 39.000 -0.027 0.000 1.315 74 F HN 0.115 nan 8.300 nan 0.000 0.447 75 L N 2.419 123.827 121.223 0.309 0.000 2.365 75 L HA 0.645 4.952 4.340 -0.055 0.000 0.273 75 L C -1.628 175.408 176.870 0.277 0.000 1.000 75 L CA -0.197 54.766 54.840 0.206 0.000 0.819 75 L CB 1.739 43.848 42.059 0.084 0.000 1.284 75 L HN 0.776 nan 8.230 nan 0.000 0.418 76 D N 3.357 123.905 120.400 0.247 0.000 2.420 76 D HA 0.265 4.872 4.640 -0.055 0.000 0.255 76 D C 0.793 177.146 176.300 0.088 0.000 1.185 76 D CA -0.379 53.748 54.000 0.212 0.000 0.904 76 D CB 1.162 42.108 40.800 0.245 0.000 1.102 76 D HN 0.742 nan 8.370 nan 0.000 0.534 77 R N 2.154 122.599 120.500 -0.091 0.000 2.280 77 R HA 0.017 4.324 4.340 -0.055 0.000 0.207 77 R C 0.647 176.736 176.300 -0.352 0.000 1.043 77 R CA 0.855 56.796 56.100 -0.265 0.000 1.006 77 R CB -0.300 29.765 30.300 -0.391 0.000 0.885 77 R HN 0.207 nan 8.270 nan 0.000 0.467 78 F N 1.189 121.158 119.950 0.031 0.000 2.219 78 F HA 0.044 4.563 4.527 -0.014 0.000 0.294 78 F C 2.552 178.365 175.800 0.023 0.000 1.086 78 F CA 1.322 59.334 58.000 0.021 0.000 1.330 78 F CB -0.203 38.802 39.000 0.008 0.000 1.047 78 F HN 0.147 nan 8.300 nan 0.000 0.495 79 T N -3.938 110.740 114.554 0.208 0.000 3.015 79 T HA 0.436 4.753 4.350 -0.055 0.000 0.250 79 T C 1.760 176.518 174.700 0.097 0.000 1.057 79 T CA 0.586 62.765 62.100 0.131 0.000 1.066 79 T CB 0.350 69.291 68.868 0.121 0.000 0.959 79 T HN 0.435 nan 8.240 nan 0.000 0.488 80 G N 1.429 110.282 108.800 0.088 0.000 2.157 80 G HA2 0.002 3.929 3.960 -0.055 0.000 0.239 80 G HA3 0.002 3.929 3.960 -0.055 0.000 0.239 80 G C 0.269 175.217 174.900 0.079 0.000 0.982 80 G CA -0.098 45.042 45.100 0.068 0.000 0.650 80 G HN 1.175 nan 8.290 nan 0.000 0.527 81 A N -0.290 122.602 122.820 0.121 0.000 2.440 81 A HA 0.705 4.992 4.320 -0.055 0.000 0.251 81 A C 0.234 177.880 177.584 0.103 0.000 1.089 81 A CA 0.442 52.562 52.037 0.139 0.000 0.779 81 A CB 1.128 20.281 19.000 0.256 0.000 1.022 81 A HN 1.220 nan 8.150 nan 0.000 0.492 82 V N 3.265 123.168 119.914 -0.018 0.000 2.638 82 V HA 0.412 4.499 4.120 -0.055 0.000 0.306 82 V C -0.502 175.405 176.094 -0.312 0.000 1.052 82 V CA -0.533 61.678 62.300 -0.148 0.000 0.885 82 V CB 1.799 33.564 31.823 -0.097 0.000 0.999 82 V HN 0.651 nan 8.190 nan 0.000 0.424 83 V N 6.237 125.761 119.914 -0.650 0.000 2.384 83 V HA 0.512 4.599 4.120 -0.055 0.000 0.287 83 V C -0.171 175.701 176.094 -0.369 0.000 1.020 83 V CA -0.413 61.535 62.300 -0.587 0.000 0.850 83 V CB 1.577 32.838 31.823 -0.937 0.000 0.987 83 V HN 0.639 nan 8.190 nan 0.000 0.436 84 L N 4.546 125.649 121.223 -0.200 0.000 2.344 84 L HA 0.819 5.126 4.340 -0.055 0.000 0.272 84 L C 0.382 177.219 176.870 -0.055 0.000 1.035 84 L CA -0.296 54.477 54.840 -0.112 0.000 0.807 84 L CB 2.202 44.215 42.059 -0.076 0.000 1.237 84 L HN 0.793 nan 8.230 nan 0.000 0.442 85 T N -1.297 113.249 114.554 -0.013 0.000 2.906 85 T HA 0.923 5.240 4.350 -0.055 0.000 0.295 85 T C -0.278 174.447 174.700 0.042 0.000 1.061 85 T CA -0.297 61.833 62.100 0.049 0.000 1.000 85 T CB 2.311 71.241 68.868 0.104 0.000 1.103 85 T HN 1.045 nan 8.240 nan 0.000 0.486 86 G N 1.003 109.833 108.800 0.050 0.000 2.352 86 G HA2 0.315 4.242 3.960 -0.055 0.000 0.283 86 G HA3 0.315 4.242 3.960 -0.055 0.000 0.283 86 G C -1.518 173.396 174.900 0.024 0.000 1.308 86 G CA -0.549 44.571 45.100 0.033 0.000 0.892 86 G HN 1.042 nan 8.290 nan 0.000 0.504 87 D N -0.764 119.645 120.400 0.016 0.000 2.525 87 D HA 0.208 4.815 4.640 -0.055 0.000 0.235 87 D C 1.685 177.991 176.300 0.010 0.000 1.137 87 D CA 0.777 54.781 54.000 0.008 0.000 0.868 87 D CB 1.617 42.420 40.800 0.005 0.000 1.180 87 D HN 0.854 nan 8.370 nan 0.000 0.465 88 V N 3.373 123.288 119.914 0.003 0.000 2.380 88 V HA -0.266 3.821 4.120 -0.055 0.000 0.251 88 V C 1.837 177.934 176.094 0.005 0.000 1.063 88 V CA 2.559 64.859 62.300 0.000 0.000 1.055 88 V CB -0.353 31.465 31.823 -0.008 0.000 0.657 88 V HN 0.694 nan 8.190 nan 0.000 0.455 89 S N -0.323 115.381 115.700 0.006 0.000 2.414 89 S HA 0.055 4.492 4.470 -0.055 0.000 0.227 89 S C 2.084 176.710 174.600 0.044 0.000 1.022 89 S CA 1.151 59.359 58.200 0.014 0.000 0.958 89 S CB -0.303 62.895 63.200 -0.004 0.000 0.797 89 S HN 0.846 nan 8.310 nan 0.000 0.493 90 A N 1.143 123.987 122.820 0.041 0.000 1.898 90 A HA -0.008 4.279 4.320 -0.055 0.000 0.216 90 A C 2.273 179.909 177.584 0.085 0.000 1.181 90 A CA 1.264 53.347 52.037 0.076 0.000 0.620 90 A CB -0.830 18.200 19.000 0.049 0.000 0.819 90 A HN 0.330 nan 8.150 nan 0.000 0.442 91 V N 0.187 120.126 119.914 0.042 0.000 2.343 91 V HA -0.290 3.797 4.120 -0.055 0.000 0.247 91 V C 2.521 178.624 176.094 0.014 0.000 1.051 91 V CA 2.367 64.678 62.300 0.018 0.000 1.036 91 V CB -0.766 31.060 31.823 0.005 0.000 0.654 91 V HN 0.801 nan 8.190 nan 0.000 0.451 92 E N -0.533 119.682 120.200 0.026 0.000 2.058 92 E HA -0.300 4.016 4.350 -0.055 0.000 0.194 92 E C 2.228 178.862 176.600 0.057 0.000 0.997 92 E CA 1.876 58.289 56.400 0.023 0.000 0.801 92 E CB -0.334 29.380 29.700 0.024 0.000 0.746 92 E HN 0.658 nan 8.360 nan 0.000 0.450 93 Y N 0.829 121.112 120.300 -0.028 0.000 2.128 93 Y HA -0.216 4.301 4.550 -0.055 0.000 0.284 93 Y C 2.108 177.991 175.900 -0.028 0.000 1.154 93 Y CA 1.724 59.808 58.100 -0.026 0.000 1.149 93 Y CB -0.846 37.601 38.460 -0.022 0.000 0.976 93 Y HN 0.161 nan 8.280 nan 0.000 0.505 94 A N 0.351 123.115 122.820 -0.092 0.000 1.892 94 A HA -0.226 4.061 4.320 -0.055 0.000 0.218 94 A C 2.364 179.848 177.584 -0.167 0.000 1.188 94 A CA 2.161 54.100 52.037 -0.162 0.000 0.631 94 A CB -1.274 17.688 19.000 -0.062 0.000 0.822 94 A HN 0.567 nan 8.150 nan 0.000 0.447 95 L N -1.005 120.153 121.223 -0.108 0.000 2.046 95 L HA -0.196 4.111 4.340 -0.055 0.000 0.208 95 L C 2.586 179.389 176.870 -0.111 0.000 1.077 95 L CA 1.748 56.533 54.840 -0.092 0.000 0.747 95 L CB -0.421 41.604 42.059 -0.057 0.000 0.896 95 L HN 0.355 nan 8.230 nan 0.000 0.432 96 K N -0.621 119.703 120.400 -0.126 0.000 2.148 96 K HA -0.162 4.125 4.320 -0.055 0.000 0.204 96 K C 2.228 178.715 176.600 -0.188 0.000 1.050 96 K CA 0.904 57.116 56.287 -0.124 0.000 0.942 96 K CB -0.025 32.424 32.500 -0.085 0.000 0.724 96 K HN 0.270 nan 8.250 nan 0.000 0.446 97 Q N 0.346 119.963 119.800 -0.305 0.000 2.123 97 Q HA -0.061 4.246 4.340 -0.055 0.000 0.199 97 Q C 2.293 178.172 176.000 -0.203 0.000 0.966 97 Q CA 0.882 56.501 55.803 -0.308 0.000 0.845 97 Q CB -0.180 28.285 28.738 -0.454 0.000 0.907 97 Q HN 0.120 nan 8.270 nan 0.000 0.439 98 V N 1.385 121.189 119.914 -0.184 0.000 2.261 98 V HA -0.263 3.824 4.120 -0.055 0.000 0.246 98 V C 2.676 178.674 176.094 -0.161 0.000 1.047 98 V CA 2.376 64.578 62.300 -0.164 0.000 1.015 98 V CB -1.209 30.529 31.823 -0.142 0.000 0.642 98 V HN 0.555 nan 8.190 nan 0.000 0.446 99 T N -1.006 113.473 114.554 -0.125 0.000 2.821 99 T HA -0.255 4.062 4.350 -0.055 0.000 0.267 99 T C 1.983 176.633 174.700 -0.083 0.000 1.046 99 T CA 1.555 63.598 62.100 -0.094 0.000 1.139 99 T CB -0.398 68.437 68.868 -0.054 0.000 0.871 99 T HN 0.421 nan 8.240 nan 0.000 0.454 100 R N 0.976 121.423 120.500 -0.089 0.000 2.073 100 R HA -0.108 4.199 4.340 -0.055 0.000 0.234 100 R C 2.367 178.624 176.300 -0.072 0.000 1.134 100 R CA 2.018 58.077 56.100 -0.068 0.000 0.952 100 R CB -0.907 29.349 30.300 -0.074 0.000 0.850 100 R HN 0.457 nan 8.270 nan 0.000 0.433 101 T N 1.717 116.209 114.554 -0.104 0.000 2.737 101 T HA -0.050 4.267 4.350 -0.055 0.000 0.265 101 T C 1.885 176.508 174.700 -0.128 0.000 1.038 101 T CA 1.317 63.354 62.100 -0.105 0.000 1.144 101 T CB -0.134 68.661 68.868 -0.121 0.000 0.866 101 T HN 0.171 nan 8.240 nan 0.000 0.434 102 L N 0.627 121.720 121.223 -0.217 0.000 2.093 102 L HA 0.028 4.335 4.340 -0.055 0.000 0.208 102 L C 2.955 179.762 176.870 -0.105 0.000 1.085 102 L CA 1.303 55.918 54.840 -0.374 0.000 0.755 102 L CB -0.876 40.706 42.059 -0.796 0.000 0.904 102 L HN 0.360 nan 8.230 nan 0.000 0.435 103 G N -0.498 108.279 108.800 -0.038 0.000 2.395 103 G HA2 -0.157 3.770 3.960 -0.055 0.000 0.214 103 G HA3 -0.157 3.770 3.960 -0.055 0.000 0.214 103 G C 1.461 176.392 174.900 0.052 0.000 1.177 103 G CA 0.272 45.406 45.100 0.056 0.000 0.794 103 G HN 0.367 nan 8.290 nan 0.000 0.532 104 E N -0.328 119.882 120.200 0.015 0.000 2.122 104 E HA 0.049 4.366 4.350 -0.055 0.000 0.190 104 E C 2.423 179.035 176.600 0.021 0.000 0.977 104 E CA 0.528 56.937 56.400 0.016 0.000 0.820 104 E CB -0.012 29.688 29.700 0.001 0.000 0.770 104 E HN 0.281 nan 8.360 nan 0.000 0.462 105 M N -0.683 118.924 119.600 0.012 0.000 2.501 105 M HA 0.174 4.621 4.480 -0.055 0.000 0.261 105 M C 1.419 177.746 176.300 0.046 0.000 1.129 105 M CA 0.929 56.239 55.300 0.015 0.000 1.126 105 M CB 0.156 32.752 32.600 -0.008 0.000 1.359 105 M HN 0.095 nan 8.290 nan 0.000 0.471 106 M N 0.037 119.690 119.600 0.089 0.000 2.414 106 M HA 0.147 4.594 4.480 -0.055 0.000 0.357 106 M C -0.312 176.154 176.300 0.277 0.000 1.059 106 M CA 0.015 55.428 55.300 0.188 0.000 0.959 106 M CB 0.930 33.669 32.600 0.233 0.000 1.522 106 M HN 0.076 nan 8.290 nan 0.000 0.551 107 Q N -0.844 119.069 119.800 0.189 0.000 2.481 107 Q HA -0.177 4.130 4.340 -0.055 0.000 0.272 107 Q C -0.904 175.192 176.000 0.160 0.000 1.157 107 Q CA 1.068 56.952 55.803 0.134 0.000 0.935 107 Q CB -2.937 25.835 28.738 0.057 0.000 1.338 107 Q HN 0.387 nan 8.270 nan 0.000 0.494 108 F N 0.615 120.562 119.950 -0.005 0.000 2.389 108 F HA 0.259 4.752 4.527 -0.057 0.000 0.337 108 F C 1.450 177.248 175.800 -0.003 0.000 1.112 108 F CA -0.420 57.578 58.000 -0.004 0.000 1.192 108 F CB 0.886 39.882 39.000 -0.007 0.000 1.185 108 F HN -0.236 nan 8.300 nan 0.000 0.552 109 T N 1.877 116.516 114.554 0.142 0.000 2.870 109 T HA 0.397 4.714 4.350 -0.055 0.000 0.300 109 T C 0.120 174.900 174.700 0.133 0.000 0.989 109 T CA -0.291 61.868 62.100 0.099 0.000 1.139 109 T CB 0.168 69.063 68.868 0.046 0.000 0.920 109 T HN 0.680 nan 8.240 nan 0.000 0.537 110 T N -0.514 114.094 114.554 0.089 0.000 2.893 110 T HA 0.615 4.932 4.350 -0.055 0.000 0.291 110 T C 0.448 175.175 174.700 0.045 0.000 1.028 110 T CA -1.162 60.979 62.100 0.068 0.000 0.995 110 T CB 0.534 69.427 68.868 0.042 0.000 1.051 110 T HN 0.868 nan 8.240 nan 0.000 0.470 111 C N 0.907 120.231 119.300 0.040 0.000 2.345 111 C HA 0.838 5.265 4.460 -0.055 0.000 0.369 111 C C 0.814 175.819 174.990 0.026 0.000 1.273 111 C CA -0.817 58.221 59.018 0.034 0.000 2.310 111 C CB 0.174 27.936 27.740 0.038 0.000 2.219 111 C HN 0.924 nan 8.230 nan 0.000 0.587 112 S N 0.685 116.401 115.700 0.027 0.000 2.617 112 S HA 0.468 4.905 4.470 -0.055 0.000 0.269 112 S C 0.165 174.780 174.600 0.025 0.000 1.292 112 S CA -0.343 57.870 58.200 0.022 0.000 1.010 112 S CB 0.319 63.533 63.200 0.023 0.000 0.944 112 S HN 0.577 nan 8.310 nan 0.000 0.536 113 I N 2.980 123.558 120.570 0.013 0.000 2.496 113 I HA 0.208 4.345 4.170 -0.055 0.000 0.285 113 I C 1.004 177.128 176.117 0.011 0.000 1.080 113 I CA 0.057 61.360 61.300 0.005 0.000 1.404 113 I CB -0.002 37.989 38.000 -0.015 0.000 1.403 113 I HN 0.687 nan 8.210 nan 0.000 0.539 114 T N 5.062 119.629 114.554 0.022 0.000 2.924 114 T HA 0.820 5.137 4.350 -0.055 0.000 0.291 114 T C -0.228 174.336 174.700 -0.226 0.000 1.045 114 T CA -1.071 61.054 62.100 0.043 0.000 1.015 114 T CB 2.460 71.490 68.868 0.270 0.000 1.103 114 T HN 0.575 nan 8.240 nan 0.000 0.496 115 R N 0.216 120.590 120.500 -0.209 0.000 2.698 115 R HA 0.644 4.951 4.340 -0.055 0.000 0.275 115 R C -1.196 175.020 176.300 -0.139 0.000 1.001 115 R CA -0.901 54.992 56.100 -0.345 0.000 0.896 115 R CB 2.394 32.604 30.300 -0.150 0.000 1.218 115 R HN 0.677 nan 8.270 nan 0.000 0.462 116 T N 3.082 117.556 114.554 -0.134 0.000 2.893 116 T HA 0.293 4.610 4.350 -0.055 0.000 0.324 116 T C 0.905 175.607 174.700 0.002 0.000 1.082 116 T CA -0.439 61.690 62.100 0.049 0.000 0.983 116 T CB 0.583 69.558 68.868 0.179 0.000 1.005 116 T HN 0.375 nan 8.240 nan 0.000 0.475 117 L N 0.767 121.991 121.223 0.002 0.000 2.408 117 L HA 0.252 4.559 4.340 -0.055 0.000 0.215 117 L C 1.392 178.266 176.870 0.006 0.000 1.081 117 L CA 0.296 55.133 54.840 -0.004 0.000 0.840 117 L CB 0.129 42.182 42.059 -0.010 0.000 1.002 117 L HN 0.444 nan 8.230 nan 0.000 0.468 118 E N 0.000 120.209 120.200 0.015 0.000 2.725 118 E HA 0.000 4.317 4.350 -0.055 0.000 0.291 118 E CA 0.000 56.409 56.400 0.015 0.000 0.976 118 E CB 0.000 29.710 29.700 0.017 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440