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_A 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 0.001 0.000 0.612 8 D N 2.160 122.561 120.400 0.002 0.000 2.443 8 D HA 0.491 5.097 4.640 -0.056 0.000 0.239 8 D C 0.147 176.449 176.300 0.004 0.000 1.136 8 D CA 0.473 54.475 54.000 0.003 0.000 0.879 8 D CB 0.630 41.432 40.800 0.003 0.000 1.195 8 D HN 0.360 nan 8.370 nan 0.000 0.443 9 R N 1.674 122.177 120.500 0.004 0.000 2.686 9 R HA 0.677 4.984 4.340 -0.056 0.000 0.283 9 R C -1.253 175.050 176.300 0.006 0.000 0.978 9 R CA -0.728 55.375 56.100 0.006 0.000 0.897 9 R CB 1.532 31.835 30.300 0.005 0.000 1.192 9 R HN 0.511 nan 8.270 nan 0.000 0.457 10 M N 4.219 123.825 119.600 0.009 0.000 2.520 10 M HA 0.449 4.895 4.480 -0.056 0.000 0.280 10 M C -1.618 174.690 176.300 0.014 0.000 1.232 10 M CA -0.713 54.593 55.300 0.010 0.000 0.892 10 M CB 2.136 34.741 32.600 0.010 0.000 1.728 10 M HN 0.562 nan 8.290 nan 0.000 0.475 11 I N 3.380 123.957 120.570 0.013 0.000 2.396 11 I HA 0.299 4.435 4.170 -0.056 0.000 0.292 11 I C -0.461 175.669 176.117 0.022 0.000 0.999 11 I CA -0.651 60.660 61.300 0.018 0.000 1.310 11 I CB 1.425 39.431 38.000 0.009 0.000 1.404 11 I HN 0.504 nan 8.210 nan 0.000 0.496 12 Q N 5.924 125.748 119.800 0.040 0.000 2.339 12 Q HA 0.351 4.658 4.340 -0.056 0.000 0.268 12 Q C -1.080 174.959 176.000 0.066 0.000 1.027 12 Q CA -0.477 55.359 55.803 0.054 0.000 0.759 12 Q CB 2.093 30.874 28.738 0.072 0.000 1.244 12 Q HN 0.571 nan 8.270 nan 0.000 0.464 13 E N 2.848 123.058 120.200 0.017 0.000 2.152 13 E HA 0.162 4.479 4.350 -0.056 0.000 0.285 13 E C -0.715 175.879 176.600 -0.010 0.000 1.043 13 E CA -0.368 55.997 56.400 -0.057 0.000 0.839 13 E CB 0.416 30.068 29.700 -0.081 0.000 1.069 13 E HN 0.384 nan 8.360 nan 0.000 0.399 14 Y N 0.961 121.257 120.300 -0.008 0.000 2.308 14 Y HA 0.515 5.032 4.550 -0.055 0.000 0.329 14 Y C -0.120 175.773 175.900 -0.012 0.000 1.111 14 Y CA -1.225 56.869 58.100 -0.010 0.000 1.179 14 Y CB 0.675 39.131 38.460 -0.007 0.000 1.201 14 Y HN 0.164 nan 8.280 nan 0.000 0.483 15 V N 1.046 121.046 119.914 0.144 0.000 3.049 15 V HA 0.701 4.788 4.120 -0.056 0.000 0.309 15 V C -2.637 173.503 176.094 0.076 0.000 1.148 15 V CA -2.207 60.141 62.300 0.080 0.000 0.990 15 V CB 1.378 33.203 31.823 0.003 0.000 1.039 15 V HN 0.863 nan 8.190 nan 0.000 0.430 16 P HA 0.443 nan 4.420 nan 0.000 0.275 16 P C 0.327 177.601 177.300 -0.043 0.000 1.228 16 P CA 0.391 63.497 63.100 0.010 0.000 0.786 16 P CB 1.001 32.704 31.700 0.006 0.000 0.927 17 G N 1.627 110.390 108.800 -0.062 0.000 2.588 17 G HA2 0.388 4.314 3.960 -0.056 0.000 0.281 17 G HA3 0.388 4.314 3.960 -0.056 0.000 0.281 17 G C -0.831 173.932 174.900 -0.229 0.000 1.236 17 G CA -0.752 44.278 45.100 -0.117 0.000 0.969 17 G HN 0.465 nan 8.290 nan 0.000 0.504 18 K N 0.422 120.603 120.400 -0.365 0.000 2.464 18 K HA 0.387 4.673 4.320 -0.056 0.000 0.252 18 K C -0.554 175.722 176.600 -0.539 0.000 1.000 18 K CA -0.202 55.580 56.287 -0.841 0.000 0.951 18 K CB 1.515 33.317 32.500 -1.163 0.000 1.183 18 K HN 0.548 nan 8.250 nan 0.000 0.445 19 Q N 1.991 121.663 119.800 -0.213 0.000 2.352 19 Q HA 0.259 4.566 4.340 -0.056 0.000 0.270 19 Q C -1.708 174.435 176.000 0.239 0.000 1.006 19 Q CA -0.708 55.152 55.803 0.095 0.000 0.880 19 Q CB 2.019 30.767 28.738 0.017 0.000 1.392 19 Q HN 0.316 nan 8.270 nan 0.000 0.401 20 V N 3.953 124.007 119.914 0.234 0.000 2.318 20 V HA 0.209 4.296 4.120 -0.056 0.000 0.271 20 V C 0.588 176.734 176.094 0.088 0.000 1.030 20 V CA 0.052 62.437 62.300 0.142 0.000 0.844 20 V CB 1.068 32.945 31.823 0.090 0.000 1.015 20 V HN 1.002 nan 8.190 nan 0.000 0.460 21 T N 4.760 119.356 114.554 0.071 0.000 2.976 21 T HA 0.173 4.490 4.350 -0.056 0.000 0.257 21 T C 0.249 174.977 174.700 0.046 0.000 1.051 21 T CA 0.720 62.850 62.100 0.051 0.000 1.141 21 T CB 0.065 68.958 68.868 0.041 0.000 0.881 21 T HN 0.262 nan 8.240 nan 0.000 0.461 22 L N 0.752 122.004 121.223 0.048 0.000 2.386 22 L HA 0.744 5.051 4.340 -0.056 0.000 0.271 22 L C -1.512 175.392 176.870 0.057 0.000 0.993 22 L CA -0.833 54.039 54.840 0.054 0.000 0.819 22 L CB 1.762 43.847 42.059 0.044 0.000 1.294 22 L HN 0.008 nan 8.230 nan 0.000 0.414 23 A N 3.243 126.107 122.820 0.074 0.000 2.876 23 A HA 0.551 4.837 4.320 -0.056 0.000 0.309 23 A C -1.626 176.007 177.584 0.082 0.000 1.168 23 A CA -0.295 51.773 52.037 0.052 0.000 0.762 23 A CB -0.090 18.920 19.000 0.017 0.000 1.262 23 A HN 0.820 nan 8.150 nan 0.000 0.435 24 H N 1.159 120.225 119.070 -0.006 0.000 2.600 24 H HA 0.713 5.235 4.556 -0.056 0.000 0.357 24 H C -1.404 173.925 175.328 0.001 0.000 1.106 24 H CA -0.655 55.394 56.048 0.001 0.000 1.193 24 H CB 1.508 31.275 29.762 0.007 0.000 1.594 24 H HN 0.589 nan 8.280 nan 0.000 0.526 25 L N 6.008 126.943 121.223 -0.479 0.000 2.307 25 L HA 0.513 4.820 4.340 -0.056 0.000 0.284 25 L C -1.349 175.393 176.870 -0.212 0.000 1.023 25 L CA -0.310 54.386 54.840 -0.238 0.000 0.810 25 L CB 0.810 42.758 42.059 -0.186 0.000 1.231 25 L HN 0.672 nan 8.230 nan 0.000 0.423 26 I N 5.692 126.263 120.570 0.001 0.000 2.411 26 I HA 0.366 4.502 4.170 -0.056 0.000 0.284 26 I C 0.917 177.055 176.117 0.036 0.000 1.012 26 I CA -0.450 60.886 61.300 0.059 0.000 1.119 26 I CB 1.826 39.910 38.000 0.140 0.000 1.261 26 I HN 0.832 nan 8.210 nan 0.000 0.448 27 A N 5.093 127.920 122.820 0.013 0.000 1.898 27 A HA -0.042 4.245 4.320 -0.056 0.000 0.216 27 A C 0.782 178.371 177.584 0.008 0.000 1.181 27 A CA 1.341 53.380 52.037 0.005 0.000 0.620 27 A CB -0.345 18.651 19.000 -0.006 0.000 0.819 27 A HN 0.807 nan 8.150 nan 0.000 0.442 28 N N 0.303 119.012 118.700 0.015 0.000 2.790 28 N HA 0.332 5.038 4.740 -0.056 0.000 0.256 28 N C -3.029 172.494 175.510 0.022 0.000 1.409 28 N CA -0.983 52.068 53.050 0.002 0.000 0.799 28 N CB 1.500 39.984 38.487 -0.005 0.000 1.170 28 N HN 0.281 nan 8.380 nan 0.000 0.507 29 P HA 0.198 nan 4.420 nan 0.000 0.274 29 P C 0.540 177.874 177.300 0.058 0.000 1.231 29 P CA -0.225 62.926 63.100 0.086 0.000 0.790 29 P CB 0.738 32.544 31.700 0.176 0.000 0.951 30 G N 1.118 109.960 108.800 0.071 0.000 2.544 30 G HA2 -0.002 3.925 3.960 -0.056 0.000 0.242 30 G HA3 -0.002 3.925 3.960 -0.056 0.000 0.242 30 G C 0.864 175.813 174.900 0.081 0.000 1.247 30 G CA -0.392 44.741 45.100 0.054 0.000 0.840 30 G HN 0.661 nan 8.290 nan 0.000 0.578 31 K N 0.073 120.500 120.400 0.045 0.000 2.097 31 K HA -0.138 4.149 4.320 -0.056 0.000 0.206 31 K C 1.789 178.468 176.600 0.130 0.000 1.049 31 K CA 1.812 58.140 56.287 0.069 0.000 0.933 31 K CB -0.126 32.387 32.500 0.021 0.000 0.717 31 K HN 0.552 nan 8.250 nan 0.000 0.442 32 D N 0.265 120.720 120.400 0.092 0.000 2.117 32 D HA -0.175 4.432 4.640 -0.056 0.000 0.197 32 D C 1.866 178.228 176.300 0.103 0.000 0.987 32 D CA 0.802 54.852 54.000 0.084 0.000 0.829 32 D CB -0.002 40.831 40.800 0.055 0.000 0.961 32 D HN 0.194 nan 8.370 nan 0.000 0.460 33 L N -0.466 120.827 121.223 0.117 0.000 2.017 33 L HA -0.029 4.277 4.340 -0.056 0.000 0.208 33 L C 1.992 178.958 176.870 0.161 0.000 1.073 33 L CA 1.593 56.505 54.840 0.121 0.000 0.745 33 L CB -1.096 41.034 42.059 0.118 0.000 0.894 33 L HN 0.101 nan 8.230 nan 0.000 0.432 34 F N 0.479 120.457 119.950 0.047 0.000 2.095 34 F HA -0.254 4.242 4.527 -0.052 0.000 0.298 34 F C 2.375 178.210 175.800 0.058 0.000 1.104 34 F CA 2.059 60.092 58.000 0.055 0.000 1.232 34 F CB -0.128 38.897 39.000 0.041 0.000 0.987 34 F HN 0.077 nan 8.300 nan 0.000 0.475 35 K N -0.122 120.403 120.400 0.209 0.000 2.062 35 K HA -0.128 4.159 4.320 -0.056 0.000 0.205 35 K C 2.003 178.626 176.600 0.038 0.000 1.051 35 K CA 1.248 57.600 56.287 0.109 0.000 0.941 35 K CB -0.197 32.373 32.500 0.116 0.000 0.719 35 K HN 0.180 nan 8.250 nan 0.000 0.440 36 K N 0.897 121.323 120.400 0.043 0.000 2.211 36 K HA -0.085 4.201 4.320 -0.056 0.000 0.204 36 K C 1.739 178.332 176.600 -0.010 0.000 1.047 36 K CA 0.889 57.185 56.287 0.015 0.000 0.935 36 K CB -0.044 32.471 32.500 0.025 0.000 0.728 36 K HN 0.127 nan 8.250 nan 0.000 0.452 37 L N -0.228 120.991 121.223 -0.007 0.000 2.599 37 L HA 0.027 4.334 4.340 -0.056 0.000 0.230 37 L C 1.001 177.841 176.870 -0.050 0.000 1.141 37 L CA 0.362 55.202 54.840 -0.001 0.000 0.877 37 L CB -0.123 41.983 42.059 0.078 0.000 1.009 37 L HN 0.423 nan 8.230 nan 0.000 0.447 38 G N 0.624 109.387 108.800 -0.061 0.000 2.160 38 G HA2 -0.280 3.647 3.960 -0.056 0.000 0.251 38 G HA3 -0.280 3.647 3.960 -0.056 0.000 0.251 38 G C 0.137 175.004 174.900 -0.056 0.000 1.008 38 G CA -0.146 44.920 45.100 -0.056 0.000 0.724 38 G HN 0.239 nan 8.290 nan 0.000 0.514 39 L N -0.133 120.995 121.223 -0.159 0.000 2.371 39 L HA 0.482 4.789 4.340 -0.056 0.000 0.272 39 L C 0.994 177.817 176.870 -0.079 0.000 1.124 39 L CA -0.412 54.260 54.840 -0.281 0.000 0.816 39 L CB 0.943 42.408 42.059 -0.990 0.000 1.129 39 L HN 0.307 nan 8.230 nan 0.000 0.448 40 Q N 1.344 121.163 119.800 0.032 0.000 2.385 40 Q HA 0.438 4.744 4.340 -0.056 0.000 0.262 40 Q C -1.174 174.966 176.000 0.232 0.000 1.050 40 Q CA -0.996 54.885 55.803 0.129 0.000 0.903 40 Q CB 1.584 30.368 28.738 0.076 0.000 1.325 40 Q HN 0.562 nan 8.270 nan 0.000 0.485 41 D N -1.011 119.495 120.400 0.177 0.000 10.655 41 D HA -0.149 4.457 4.640 -0.056 0.000 0.358 41 D C -0.931 175.458 176.300 0.149 0.000 3.091 41 D CA 0.725 54.816 54.000 0.153 0.000 2.547 41 D CB -0.511 40.380 40.800 0.152 0.000 1.197 41 D HN 0.729 nan 8.370 nan 0.000 0.966 42 A N 0.201 123.049 122.820 0.046 0.000 2.483 42 A HA 0.398 4.685 4.320 -0.056 0.000 0.238 42 A C 0.763 178.204 177.584 -0.238 0.000 1.070 42 A CA -0.233 51.770 52.037 -0.058 0.000 0.770 42 A CB 0.376 19.343 19.000 -0.055 0.000 1.008 42 A HN 0.430 nan 8.150 nan 0.000 0.497 43 V N 2.348 121.975 119.914 -0.479 0.000 2.788 43 V HA 0.359 4.445 4.120 -0.056 0.000 0.307 43 V C 0.941 176.678 176.094 -0.596 0.000 1.069 43 V CA 1.095 62.758 62.300 -1.063 0.000 1.173 43 V CB 0.439 31.819 31.823 -0.740 0.000 0.925 43 V HN 1.317 nan 8.190 nan 0.000 0.492 44 S N 3.032 118.395 115.700 -0.562 0.000 2.705 44 S HA 0.849 5.285 4.470 -0.056 0.000 0.280 44 S C -0.424 174.163 174.600 -0.022 0.000 1.174 44 S CA -0.366 57.746 58.200 -0.146 0.000 0.823 44 S CB 1.589 64.784 63.200 -0.008 0.000 1.162 44 S HN 1.381 nan 8.310 nan 0.000 0.487 45 A N 0.809 123.640 122.820 0.018 0.000 2.425 45 A HA 0.614 4.901 4.320 -0.056 0.000 0.242 45 A C 0.351 177.997 177.584 0.103 0.000 1.077 45 A CA -0.394 51.673 52.037 0.049 0.000 0.781 45 A CB -0.770 18.244 19.000 0.023 0.000 1.020 45 A HN 1.341 nan 8.150 nan 0.000 0.494 46 I N -1.130 119.502 120.570 0.103 0.000 2.689 46 I HA 0.839 4.976 4.170 -0.056 0.000 0.299 46 I C 0.144 176.282 176.117 0.036 0.000 1.059 46 I CA -0.910 60.441 61.300 0.085 0.000 1.055 46 I CB 2.407 40.474 38.000 0.112 0.000 1.243 46 I HN 0.602 nan 8.210 nan 0.000 0.425 47 G N 5.349 114.147 108.800 -0.002 0.000 2.470 47 G HA2 0.745 4.672 3.960 -0.056 0.000 0.320 47 G HA3 0.745 4.672 3.960 -0.056 0.000 0.320 47 G C -1.149 173.730 174.900 -0.035 0.000 1.245 47 G CA -0.673 44.419 45.100 -0.015 0.000 0.935 47 G HN 0.592 nan 8.290 nan 0.000 0.476 48 I N 1.780 122.355 120.570 0.009 0.000 2.418 48 I HA 0.392 4.529 4.170 -0.056 0.000 0.287 48 I C -0.522 175.603 176.117 0.014 0.000 1.008 48 I CA -0.470 60.829 61.300 -0.002 0.000 1.104 48 I CB 2.084 40.116 38.000 0.052 0.000 1.264 48 I HN 0.133 nan 8.210 nan 0.000 0.438 49 L N 5.410 126.624 121.223 -0.016 0.000 2.346 49 L HA 0.625 4.932 4.340 -0.056 0.000 0.276 49 L C -0.405 176.480 176.870 0.025 0.000 1.006 49 L CA -0.426 54.415 54.840 0.002 0.000 0.817 49 L CB 2.284 44.330 42.059 -0.022 0.000 1.272 49 L HN 0.479 nan 8.230 nan 0.000 0.421 50 T N 4.088 118.666 114.554 0.040 0.000 2.786 50 T HA 0.680 4.996 4.350 -0.056 0.000 0.283 50 T C -0.426 174.313 174.700 0.066 0.000 0.992 50 T CA -0.211 61.921 62.100 0.053 0.000 0.954 50 T CB 0.796 69.693 68.868 0.048 0.000 0.934 50 T HN 0.256 nan 8.240 nan 0.000 0.440 51 I N 2.659 123.276 120.570 0.078 0.000 2.533 51 I HA 0.434 4.570 4.170 -0.056 0.000 0.290 51 I C -0.235 175.950 176.117 0.114 0.000 1.056 51 I CA -0.729 60.640 61.300 0.116 0.000 1.057 51 I CB 2.541 40.605 38.000 0.106 0.000 1.240 51 I HN 0.480 nan 8.210 nan 0.000 0.423 52 T N 6.140 120.769 114.554 0.125 0.000 2.841 52 T HA 0.467 4.784 4.350 -0.056 0.000 0.283 52 T C -2.662 172.059 174.700 0.036 0.000 1.000 52 T CA -1.432 60.706 62.100 0.064 0.000 0.977 52 T CB 2.031 70.905 68.868 0.011 0.000 0.979 52 T HN 0.297 nan 8.240 nan 0.000 0.446 53 P HA 0.136 nan 4.420 nan 0.000 0.274 53 P C 1.021 178.364 177.300 0.071 0.000 1.246 53 P CA -0.368 62.753 63.100 0.035 0.000 0.795 53 P CB 0.665 32.377 31.700 0.019 0.000 1.006 54 S N 0.591 116.319 115.700 0.047 0.000 2.383 54 S HA -0.228 4.209 4.470 -0.056 0.000 0.229 54 S C 1.428 176.035 174.600 0.012 0.000 1.030 54 S CA 1.509 59.730 58.200 0.036 0.000 1.002 54 S CB -1.122 62.095 63.200 0.028 0.000 0.829 54 S HN 0.392 nan 8.310 nan 0.000 0.467 55 E N 2.252 122.454 120.200 0.004 0.000 2.204 55 E HA 0.167 4.483 4.350 -0.056 0.000 0.195 55 E C 2.157 178.768 176.600 0.017 0.000 0.990 55 E CA 0.952 57.344 56.400 -0.014 0.000 0.821 55 E CB -0.747 28.945 29.700 -0.013 0.000 0.750 55 E HN 0.731 nan 8.360 nan 0.000 0.477 56 A N 0.912 123.777 122.820 0.076 0.000 2.178 56 A HA -0.188 4.099 4.320 -0.056 0.000 0.218 56 A C 2.169 179.761 177.584 0.013 0.000 1.157 56 A CA 1.478 53.564 52.037 0.082 0.000 0.689 56 A CB -0.819 18.333 19.000 0.253 0.000 0.787 56 A HN 0.333 nan 8.150 nan 0.000 0.465 57 S N 0.364 116.073 115.700 0.016 0.000 2.400 57 S HA -0.179 4.257 4.470 -0.056 0.000 0.232 57 S C 1.758 176.343 174.600 -0.026 0.000 1.025 57 S CA 1.473 59.670 58.200 -0.005 0.000 0.993 57 S CB -0.778 62.427 63.200 0.009 0.000 0.808 57 S HN 0.555 nan 8.310 nan 0.000 0.478 58 I N 1.376 121.930 120.570 -0.028 0.000 2.315 58 I HA -0.118 4.018 4.170 -0.056 0.000 0.248 58 I C 2.367 178.460 176.117 -0.040 0.000 1.117 58 I CA 1.305 62.585 61.300 -0.033 0.000 1.404 58 I CB -0.428 37.552 38.000 -0.034 0.000 1.071 58 I HN 0.300 nan 8.210 nan 0.000 0.419 59 I N 0.785 121.326 120.570 -0.048 0.000 2.286 59 I HA -0.200 3.937 4.170 -0.056 0.000 0.245 59 I C 2.823 178.886 176.117 -0.090 0.000 1.104 59 I CA 1.110 62.369 61.300 -0.069 0.000 1.397 59 I CB -0.512 37.436 38.000 -0.088 0.000 1.072 59 I HN 0.144 nan 8.210 nan 0.000 0.417 60 A N 0.106 122.868 122.820 -0.096 0.000 1.933 60 A HA -0.215 4.071 4.320 -0.056 0.000 0.218 60 A C 2.461 179.996 177.584 -0.081 0.000 1.175 60 A CA 1.665 53.640 52.037 -0.103 0.000 0.628 60 A CB -1.137 17.807 19.000 -0.092 0.000 0.814 60 A HN 0.521 nan 8.150 nan 0.000 0.444 61 C N -0.919 118.343 119.300 -0.063 0.000 2.432 61 C HA -0.088 4.338 4.460 -0.056 0.000 0.277 61 C C 2.493 177.454 174.990 -0.048 0.000 1.249 61 C CA 1.322 60.308 59.018 -0.052 0.000 1.725 61 C CB -1.154 26.563 27.740 -0.038 0.000 2.028 61 C HN 0.802 nan 8.230 nan 0.000 0.477 62 D N 0.576 120.947 120.400 -0.047 0.000 2.084 62 D HA -0.121 4.486 4.640 -0.056 0.000 0.194 62 D C 1.843 178.113 176.300 -0.050 0.000 0.990 62 D CA 1.340 55.315 54.000 -0.042 0.000 0.826 62 D CB -0.218 40.558 40.800 -0.040 0.000 0.971 62 D HN 0.464 nan 8.370 nan 0.000 0.453 63 I N 0.467 120.995 120.570 -0.069 0.000 2.208 63 I HA -0.295 3.842 4.170 -0.056 0.000 0.245 63 I C 2.475 178.542 176.117 -0.083 0.000 1.097 63 I CA 1.228 62.478 61.300 -0.083 0.000 1.363 63 I CB -0.358 37.575 38.000 -0.112 0.000 1.051 63 I HN 0.098 nan 8.210 nan 0.000 0.413 64 A N 0.781 123.553 122.820 -0.080 0.000 1.855 64 A HA -0.222 4.064 4.320 -0.056 0.000 0.215 64 A C 2.459 180.018 177.584 -0.042 0.000 1.191 64 A CA 2.438 54.431 52.037 -0.074 0.000 0.613 64 A CB -1.293 17.664 19.000 -0.070 0.000 0.829 64 A HN 0.514 nan 8.150 nan 0.000 0.442 65 T N -2.086 112.449 114.554 -0.032 0.000 2.915 65 T HA -0.066 4.250 4.350 -0.056 0.000 0.269 65 T C 1.645 176.342 174.700 -0.004 0.000 1.071 65 T CA 1.607 63.699 62.100 -0.013 0.000 1.132 65 T CB -0.268 68.592 68.868 -0.012 0.000 0.878 65 T HN 0.497 nan 8.240 nan 0.000 0.479 66 K N 1.398 121.791 120.400 -0.013 0.000 2.366 66 K HA 0.073 4.360 4.320 -0.056 0.000 0.198 66 K C 2.625 179.235 176.600 0.017 0.000 1.044 66 K CA 0.956 57.242 56.287 -0.002 0.000 0.973 66 K CB -0.019 32.473 32.500 -0.013 0.000 0.767 66 K HN 0.577 nan 8.250 nan 0.000 0.475 67 S N -0.512 115.195 115.700 0.013 0.000 2.489 67 S HA 0.093 4.530 4.470 -0.056 0.000 0.228 67 S C 0.913 175.613 174.600 0.167 0.000 0.995 67 S CA 0.451 58.691 58.200 0.067 0.000 0.934 67 S CB 0.290 63.453 63.200 -0.062 0.000 0.771 67 S HN 0.319 nan 8.310 nan 0.000 0.522 68 G N 0.102 108.960 108.800 0.096 0.000 2.367 68 G HA2 0.459 4.385 3.960 -0.056 0.000 0.272 68 G HA3 0.459 4.385 3.960 -0.056 0.000 0.272 68 G C -1.036 173.894 174.900 0.049 0.000 1.271 68 G CA -0.404 44.747 45.100 0.085 0.000 0.893 68 G HN 0.829 nan 8.290 nan 0.000 0.485 69 A N 0.149 122.993 122.820 0.040 0.000 3.091 69 A HA 0.621 4.908 4.320 -0.056 0.000 0.264 69 A C -0.153 177.447 177.584 0.028 0.000 1.673 69 A CA -0.099 51.954 52.037 0.027 0.000 1.362 69 A CB -0.620 18.391 19.000 0.019 0.000 1.137 69 A HN 1.299 nan 8.150 nan 0.000 0.617 70 V N 1.337 121.266 119.914 0.025 0.000 2.604 70 V HA 0.359 4.446 4.120 -0.056 0.000 0.305 70 V C -0.108 175.991 176.094 0.009 0.000 1.043 70 V CA -0.626 61.684 62.300 0.018 0.000 0.888 70 V CB 1.910 33.740 31.823 0.012 0.000 0.995 70 V HN 0.833 nan 8.190 nan 0.000 0.429 71 E N 3.218 123.423 120.200 0.009 0.000 2.235 71 E HA 0.572 4.888 4.350 -0.056 0.000 0.265 71 E C -1.078 175.513 176.600 -0.014 0.000 0.940 71 E CA -0.934 55.469 56.400 0.005 0.000 0.819 71 E CB 2.685 32.398 29.700 0.020 0.000 1.206 71 E HN 0.514 nan 8.360 nan 0.000 0.409 72 I N 2.289 122.849 120.570 -0.017 0.000 2.363 72 I HA 0.063 4.200 4.170 -0.056 0.000 0.292 72 I C 1.332 177.427 176.117 -0.036 0.000 1.075 72 I CA 0.145 61.422 61.300 -0.039 0.000 1.333 72 I CB 0.826 38.815 38.000 -0.019 0.000 1.415 72 I HN 0.757 nan 8.210 nan 0.000 0.502 73 G N 7.307 116.048 108.800 -0.099 0.000 2.424 73 G HA2 -0.025 3.902 3.960 -0.056 0.000 0.214 73 G HA3 -0.025 3.902 3.960 -0.056 0.000 0.214 73 G C 0.267 175.168 174.900 0.002 0.000 1.202 73 G CA 0.536 45.576 45.100 -0.099 0.000 0.793 73 G HN 0.630 nan 8.290 nan 0.000 0.534 74 F N -2.453 117.473 119.950 -0.039 0.000 2.668 74 F HA 0.726 5.226 4.527 -0.045 0.000 0.309 74 F C -1.666 174.128 175.800 -0.010 0.000 1.117 74 F CA -1.808 56.179 58.000 -0.023 0.000 0.951 74 F CB 1.574 40.558 39.000 -0.027 0.000 1.323 74 F HN 0.076 nan 8.300 nan 0.000 0.451 75 L N 2.644 124.039 121.223 0.287 0.000 2.333 75 L HA 0.575 4.881 4.340 -0.056 0.000 0.280 75 L C -1.414 175.614 176.870 0.263 0.000 1.004 75 L CA -0.231 54.723 54.840 0.190 0.000 0.820 75 L CB 1.471 43.577 42.059 0.079 0.000 1.247 75 L HN 0.776 nan 8.230 nan 0.000 0.416 76 D N 3.864 124.416 120.400 0.254 0.000 2.438 76 D HA 0.233 4.840 4.640 -0.056 0.000 0.257 76 D C 0.940 177.294 176.300 0.091 0.000 1.148 76 D CA -0.386 53.744 54.000 0.217 0.000 0.902 76 D CB 0.962 41.913 40.800 0.251 0.000 1.062 76 D HN 0.726 nan 8.370 nan 0.000 0.518 77 R N 1.965 122.410 120.500 -0.092 0.000 2.316 77 R HA -0.001 4.305 4.340 -0.056 0.000 0.202 77 R C 0.624 176.712 176.300 -0.354 0.000 1.029 77 R CA 0.876 56.813 56.100 -0.272 0.000 1.018 77 R CB -0.322 29.737 30.300 -0.401 0.000 0.888 77 R HN 0.210 nan 8.270 nan 0.000 0.471 78 F N 1.022 120.991 119.950 0.032 0.000 2.317 78 F HA 0.058 4.576 4.527 -0.015 0.000 0.293 78 F C 2.510 178.324 175.800 0.023 0.000 1.085 78 F CA 1.243 59.256 58.000 0.021 0.000 1.390 78 F CB -0.098 38.907 39.000 0.008 0.000 1.077 78 F HN 0.150 nan 8.300 nan 0.000 0.517 79 T N -3.932 110.745 114.554 0.205 0.000 2.990 79 T HA 0.445 4.762 4.350 -0.056 0.000 0.250 79 T C 1.725 176.484 174.700 0.098 0.000 1.041 79 T CA 0.565 62.743 62.100 0.130 0.000 1.010 79 T CB 0.422 69.362 68.868 0.120 0.000 1.003 79 T HN 0.428 nan 8.240 nan 0.000 0.499 80 G N 1.371 110.226 108.800 0.091 0.000 2.175 80 G HA2 -0.002 3.925 3.960 -0.056 0.000 0.244 80 G HA3 -0.002 3.925 3.960 -0.056 0.000 0.244 80 G C 0.272 175.224 174.900 0.087 0.000 0.982 80 G CA -0.105 45.040 45.100 0.075 0.000 0.641 80 G HN 1.186 nan 8.290 nan 0.000 0.527 81 A N -0.316 122.582 122.820 0.130 0.000 2.388 81 A HA 0.740 5.027 4.320 -0.056 0.000 0.257 81 A C 0.142 177.801 177.584 0.125 0.000 1.095 81 A CA 0.334 52.463 52.037 0.154 0.000 0.791 81 A CB 1.280 20.440 19.000 0.266 0.000 1.029 81 A HN 1.218 nan 8.150 nan 0.000 0.489 82 V N 3.146 123.051 119.914 -0.016 0.000 2.623 82 V HA 0.395 4.482 4.120 -0.056 0.000 0.304 82 V C -0.583 175.294 176.094 -0.361 0.000 1.054 82 V CA -0.518 61.682 62.300 -0.167 0.000 0.882 82 V CB 1.830 33.594 31.823 -0.098 0.000 1.002 82 V HN 0.660 nan 8.190 nan 0.000 0.424 83 V N 6.255 125.724 119.914 -0.742 0.000 2.384 83 V HA 0.509 4.596 4.120 -0.056 0.000 0.287 83 V C -0.168 175.701 176.094 -0.376 0.000 1.020 83 V CA -0.423 61.505 62.300 -0.621 0.000 0.850 83 V CB 1.599 32.869 31.823 -0.921 0.000 0.987 83 V HN 0.641 nan 8.190 nan 0.000 0.436 84 L N 4.688 125.791 121.223 -0.200 0.000 2.343 84 L HA 0.794 5.101 4.340 -0.056 0.000 0.275 84 L C 0.430 177.271 176.870 -0.049 0.000 1.056 84 L CA -0.279 54.497 54.840 -0.108 0.000 0.804 84 L CB 2.067 44.083 42.059 -0.073 0.000 1.203 84 L HN 0.782 nan 8.230 nan 0.000 0.440 85 T N -1.194 113.355 114.554 -0.007 0.000 2.906 85 T HA 0.931 5.247 4.350 -0.056 0.000 0.295 85 T C -0.233 174.496 174.700 0.047 0.000 1.061 85 T CA -0.277 61.856 62.100 0.056 0.000 1.000 85 T CB 2.332 71.268 68.868 0.115 0.000 1.103 85 T HN 1.038 nan 8.240 nan 0.000 0.486 86 G N 0.764 109.598 108.800 0.056 0.000 2.352 86 G HA2 0.247 4.174 3.960 -0.056 0.000 0.283 86 G HA3 0.247 4.174 3.960 -0.056 0.000 0.283 86 G C -1.567 173.349 174.900 0.027 0.000 1.308 86 G CA -0.579 44.544 45.100 0.038 0.000 0.892 86 G HN 0.990 nan 8.290 nan 0.000 0.504 87 D N -0.177 120.234 120.400 0.018 0.000 2.488 87 D HA 0.057 4.664 4.640 -0.056 0.000 0.238 87 D C 1.791 178.098 176.300 0.013 0.000 1.138 87 D CA 0.530 54.535 54.000 0.010 0.000 0.873 87 D CB 1.704 42.508 40.800 0.006 0.000 1.183 87 D HN 0.514 nan 8.370 nan 0.000 0.458 88 V N 3.997 123.915 119.914 0.006 0.000 2.324 88 V HA -0.262 3.824 4.120 -0.056 0.000 0.250 88 V C 2.125 178.224 176.094 0.008 0.000 1.060 88 V CA 2.496 64.799 62.300 0.004 0.000 1.042 88 V CB -0.231 31.589 31.823 -0.004 0.000 0.650 88 V HN 0.638 nan 8.190 nan 0.000 0.450 89 S N -0.188 115.517 115.700 0.008 0.000 2.406 89 S HA 0.022 4.458 4.470 -0.056 0.000 0.228 89 S C 2.097 176.725 174.600 0.046 0.000 1.020 89 S CA 1.175 59.385 58.200 0.016 0.000 0.965 89 S CB -0.357 62.841 63.200 -0.003 0.000 0.798 89 S HN 0.840 nan 8.310 nan 0.000 0.488 90 A N 1.141 123.987 122.820 0.043 0.000 1.898 90 A HA -0.023 4.264 4.320 -0.056 0.000 0.216 90 A C 2.285 179.925 177.584 0.092 0.000 1.181 90 A CA 1.329 53.414 52.037 0.080 0.000 0.620 90 A CB -0.818 18.212 19.000 0.050 0.000 0.819 90 A HN 0.338 nan 8.150 nan 0.000 0.442 91 V N 0.057 119.999 119.914 0.048 0.000 2.343 91 V HA -0.273 3.814 4.120 -0.056 0.000 0.247 91 V C 2.516 178.622 176.094 0.020 0.000 1.051 91 V CA 2.311 64.626 62.300 0.024 0.000 1.036 91 V CB -0.733 31.097 31.823 0.012 0.000 0.654 91 V HN 0.792 nan 8.190 nan 0.000 0.451 92 E N -0.595 119.623 120.200 0.031 0.000 2.058 92 E HA -0.299 4.017 4.350 -0.056 0.000 0.194 92 E C 2.218 178.855 176.600 0.062 0.000 0.997 92 E CA 1.863 58.279 56.400 0.027 0.000 0.801 92 E CB -0.307 29.408 29.700 0.025 0.000 0.746 92 E HN 0.657 nan 8.360 nan 0.000 0.450 93 Y N 0.825 121.109 120.300 -0.027 0.000 2.128 93 Y HA -0.223 4.294 4.550 -0.056 0.000 0.284 93 Y C 2.106 177.990 175.900 -0.027 0.000 1.154 93 Y CA 1.696 59.782 58.100 -0.024 0.000 1.149 93 Y CB -0.884 37.563 38.460 -0.021 0.000 0.976 93 Y HN 0.154 nan 8.280 nan 0.000 0.505 94 A N 0.436 123.210 122.820 -0.076 0.000 1.873 94 A HA -0.237 4.049 4.320 -0.056 0.000 0.218 94 A C 2.397 179.884 177.584 -0.161 0.000 1.193 94 A CA 2.194 54.138 52.037 -0.155 0.000 0.629 94 A CB -1.337 17.627 19.000 -0.060 0.000 0.826 94 A HN 0.563 nan 8.150 nan 0.000 0.447 95 L N -1.005 120.159 121.223 -0.099 0.000 2.079 95 L HA -0.228 4.079 4.340 -0.056 0.000 0.210 95 L C 2.634 179.441 176.870 -0.106 0.000 1.081 95 L CA 1.833 56.622 54.840 -0.085 0.000 0.752 95 L CB -0.428 41.600 42.059 -0.052 0.000 0.896 95 L HN 0.395 nan 8.230 nan 0.000 0.433 96 K N -0.738 119.587 120.400 -0.125 0.000 2.097 96 K HA -0.159 4.128 4.320 -0.056 0.000 0.205 96 K C 2.234 178.722 176.600 -0.188 0.000 1.050 96 K CA 0.885 57.096 56.287 -0.126 0.000 0.938 96 K CB -0.002 32.446 32.500 -0.088 0.000 0.718 96 K HN 0.251 nan 8.250 nan 0.000 0.442 97 Q N 0.385 120.001 119.800 -0.308 0.000 2.119 97 Q HA -0.086 4.220 4.340 -0.056 0.000 0.201 97 Q C 2.268 178.149 176.000 -0.199 0.000 0.972 97 Q CA 0.958 56.578 55.803 -0.305 0.000 0.847 97 Q CB -0.319 28.162 28.738 -0.429 0.000 0.903 97 Q HN 0.117 nan 8.270 nan 0.000 0.433 98 V N 1.294 121.101 119.914 -0.178 0.000 2.237 98 V HA -0.261 3.826 4.120 -0.056 0.000 0.245 98 V C 2.653 178.655 176.094 -0.152 0.000 1.046 98 V CA 2.370 64.576 62.300 -0.156 0.000 1.007 98 V CB -1.288 30.456 31.823 -0.132 0.000 0.638 98 V HN 0.558 nan 8.190 nan 0.000 0.445 99 T N -0.666 113.818 114.554 -0.117 0.000 2.788 99 T HA -0.290 4.026 4.350 -0.056 0.000 0.268 99 T C 1.931 176.581 174.700 -0.084 0.000 1.044 99 T CA 1.756 63.804 62.100 -0.087 0.000 1.139 99 T CB -0.415 68.424 68.868 -0.048 0.000 0.867 99 T HN 0.456 nan 8.240 nan 0.000 0.454 100 R N 1.023 121.467 120.500 -0.092 0.000 2.073 100 R HA -0.093 4.214 4.340 -0.056 0.000 0.234 100 R C 2.428 178.679 176.300 -0.082 0.000 1.134 100 R CA 2.043 58.098 56.100 -0.075 0.000 0.952 100 R CB -0.876 29.373 30.300 -0.084 0.000 0.850 100 R HN 0.428 nan 8.270 nan 0.000 0.433 101 T N 1.438 115.924 114.554 -0.113 0.000 2.737 101 T HA -0.048 4.268 4.350 -0.056 0.000 0.265 101 T C 1.831 176.440 174.700 -0.152 0.000 1.038 101 T CA 1.371 63.400 62.100 -0.118 0.000 1.144 101 T CB -0.135 68.654 68.868 -0.131 0.000 0.866 101 T HN 0.147 nan 8.240 nan 0.000 0.434 102 L N 0.612 121.690 121.223 -0.241 0.000 2.017 102 L HA -0.002 4.304 4.340 -0.056 0.000 0.208 102 L C 3.000 179.772 176.870 -0.162 0.000 1.073 102 L CA 1.463 56.046 54.840 -0.428 0.000 0.745 102 L CB -1.036 40.568 42.059 -0.757 0.000 0.894 102 L HN 0.366 nan 8.230 nan 0.000 0.432 103 G N -0.344 108.421 108.800 -0.057 0.000 2.434 103 G HA2 -0.201 3.725 3.960 -0.056 0.000 0.214 103 G HA3 -0.201 3.725 3.960 -0.056 0.000 0.214 103 G C 1.428 176.352 174.900 0.040 0.000 1.202 103 G CA 0.494 45.621 45.100 0.046 0.000 0.788 103 G HN 0.393 nan 8.290 nan 0.000 0.539 104 E N -0.396 119.806 120.200 0.003 0.000 2.112 104 E HA 0.019 4.335 4.350 -0.056 0.000 0.190 104 E C 2.447 179.053 176.600 0.009 0.000 0.979 104 E CA 0.685 57.088 56.400 0.006 0.000 0.814 104 E CB -0.042 29.654 29.700 -0.007 0.000 0.762 104 E HN 0.287 nan 8.360 nan 0.000 0.460 105 M N -0.758 118.839 119.600 -0.005 0.000 2.516 105 M HA 0.180 4.626 4.480 -0.056 0.000 0.259 105 M C 1.465 177.780 176.300 0.024 0.000 1.146 105 M CA 0.880 56.179 55.300 -0.000 0.000 1.122 105 M CB 0.170 32.757 32.600 -0.022 0.000 1.341 105 M HN 0.099 nan 8.290 nan 0.000 0.478 106 M N -0.119 119.510 119.600 0.048 0.000 2.347 106 M HA 0.142 4.588 4.480 -0.056 0.000 0.324 106 M C -0.234 176.237 176.300 0.284 0.000 1.028 106 M CA 0.037 55.424 55.300 0.146 0.000 0.988 106 M CB 0.809 33.476 32.600 0.112 0.000 1.528 106 M HN 0.079 nan 8.290 nan 0.000 0.550 107 Q N -0.651 119.268 119.800 0.197 0.000 2.475 107 Q HA -0.179 4.127 4.340 -0.056 0.000 0.280 107 Q C -0.922 175.214 176.000 0.227 0.000 1.234 107 Q CA 1.008 56.910 55.803 0.165 0.000 0.873 107 Q CB -2.775 26.015 28.738 0.087 0.000 1.256 107 Q HN 0.363 nan 8.270 nan 0.000 0.475 108 F N 0.488 120.435 119.950 -0.005 0.000 2.389 108 F HA 0.228 4.720 4.527 -0.057 0.000 0.337 108 F C 1.511 177.310 175.800 -0.002 0.000 1.112 108 F CA -0.475 57.523 58.000 -0.004 0.000 1.192 108 F CB 0.763 39.759 39.000 -0.006 0.000 1.185 108 F HN -0.237 nan 8.300 nan 0.000 0.552 109 T N 1.833 116.467 114.554 0.134 0.000 2.870 109 T HA 0.408 4.724 4.350 -0.056 0.000 0.300 109 T C 0.125 174.899 174.700 0.124 0.000 0.989 109 T CA -0.261 61.893 62.100 0.090 0.000 1.139 109 T CB 0.172 69.063 68.868 0.038 0.000 0.920 109 T HN 0.687 nan 8.240 nan 0.000 0.537 110 T N -0.542 114.064 114.554 0.087 0.000 2.893 110 T HA 0.602 4.918 4.350 -0.056 0.000 0.291 110 T C 0.429 175.158 174.700 0.047 0.000 1.028 110 T CA -1.166 60.977 62.100 0.072 0.000 0.995 110 T CB 0.490 69.388 68.868 0.049 0.000 1.051 110 T HN 0.866 nan 8.240 nan 0.000 0.470 111 C N 1.048 120.374 119.300 0.043 0.000 2.403 111 C HA 0.825 5.251 4.460 -0.056 0.000 0.361 111 C C 0.875 175.882 174.990 0.027 0.000 1.274 111 C CA -0.803 58.236 59.018 0.036 0.000 2.433 111 C CB 0.067 27.832 27.740 0.041 0.000 2.323 111 C HN 0.934 nan 8.230 nan 0.000 0.614 112 S N 0.699 116.415 115.700 0.027 0.000 2.614 112 S HA 0.425 4.861 4.470 -0.056 0.000 0.265 112 S C 0.238 174.851 174.600 0.021 0.000 1.303 112 S CA -0.346 57.866 58.200 0.020 0.000 1.000 112 S CB 0.272 63.484 63.200 0.020 0.000 0.935 112 S HN 0.587 nan 8.310 nan 0.000 0.551 113 I N 3.028 123.602 120.570 0.007 0.000 2.496 113 I HA 0.170 4.307 4.170 -0.056 0.000 0.285 113 I C 1.006 177.119 176.117 -0.008 0.000 1.080 113 I CA 0.170 61.467 61.300 -0.005 0.000 1.404 113 I CB -0.145 37.842 38.000 -0.022 0.000 1.403 113 I HN 0.684 nan 8.210 nan 0.000 0.539 114 T N 5.257 119.803 114.554 -0.013 0.000 2.924 114 T HA 0.821 5.137 4.350 -0.056 0.000 0.291 114 T C -0.200 174.318 174.700 -0.304 0.000 1.045 114 T CA -1.069 61.023 62.100 -0.013 0.000 1.015 114 T CB 2.520 71.508 68.868 0.200 0.000 1.103 114 T HN 0.576 nan 8.240 nan 0.000 0.496 115 R N 0.033 120.368 120.500 -0.276 0.000 2.771 115 R HA 0.682 4.988 4.340 -0.056 0.000 0.274 115 R C -1.222 174.980 176.300 -0.164 0.000 0.987 115 R CA -0.970 54.897 56.100 -0.388 0.000 0.908 115 R CB 2.365 32.564 30.300 -0.168 0.000 1.213 115 R HN 0.678 nan 8.270 nan 0.000 0.468 116 T N 2.569 117.053 114.554 -0.116 0.000 2.991 116 T HA 0.290 4.606 4.350 -0.056 0.000 0.347 116 T C 0.776 175.484 174.700 0.014 0.000 1.122 116 T CA -0.434 61.701 62.100 0.058 0.000 1.062 116 T CB 0.570 69.559 68.868 0.202 0.000 1.043 116 T HN 0.372 nan 8.240 nan 0.000 0.491 117 L N 0.591 121.816 121.223 0.005 0.000 2.408 117 L HA 0.248 4.555 4.340 -0.056 0.000 0.215 117 L C 1.452 178.326 176.870 0.008 0.000 1.081 117 L CA 0.316 55.156 54.840 -0.001 0.000 0.840 117 L CB 0.107 42.160 42.059 -0.009 0.000 1.002 117 L HN 0.437 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 4.316 4.350 -0.056 0.000 0.291 118 E CA 0.000 56.409 56.400 0.014 0.000 0.976 118 E CB 0.000 29.710 29.700 0.016 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440