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 3nff_1_B DATA FIRST_RESID 25 DATA SEQUENCE YQPPSDYKQC KHLKSFPVSE LKGDNKELWL MKVPANIDIS QLKSLPLDTD DATA SEQUENCE ATVSTVELGS KNFNVLQNTS TQEGSDNTNL SLLIPSXXKK ETLKVATSKX DATA SEQUENCE XXSVYFDRVF TISET 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 25 Y HA 0.000 nan 4.550 nan 0.000 0.201 25 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 25 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 25 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 26 Q N 6.718 125.980 119.800 -0.897 0.000 2.304 26 Q HA 0.443 4.783 4.340 0.000 0.000 0.270 26 Q C -2.632 172.773 176.000 -0.991 0.000 1.035 26 Q CA -1.868 53.511 55.803 -0.706 0.000 0.781 26 Q CB 2.860 31.409 28.738 -0.315 0.000 1.261 26 Q HN 0.515 nan 8.270 nan 0.000 0.444 27 P HA 0.339 nan 4.420 nan 0.000 0.275 27 P C -2.366 174.868 177.300 -0.111 0.000 1.266 27 P CA -1.043 61.897 63.100 -0.266 0.000 0.793 27 P CB -0.321 31.373 31.700 -0.009 0.000 1.074 28 P HA 0.045 nan 4.420 nan 0.000 0.282 28 P C 1.208 178.579 177.300 0.119 0.000 1.286 28 P CA -0.212 62.942 63.100 0.091 0.000 0.777 28 P CB -0.064 31.754 31.700 0.196 0.000 1.184 29 S N -1.316 114.445 115.700 0.103 0.000 2.383 29 S HA -0.175 4.295 4.470 0.000 0.000 0.229 29 S C 0.865 175.491 174.600 0.042 0.000 1.030 29 S CA 1.759 59.993 58.200 0.057 0.000 1.002 29 S CB -0.727 62.496 63.200 0.038 0.000 0.829 29 S HN 0.419 nan 8.310 nan 0.000 0.467 30 D N -0.764 119.659 120.400 0.038 0.000 2.469 30 D HA 0.296 4.936 4.640 0.000 0.000 0.215 30 D C -1.098 175.124 176.300 -0.130 0.000 1.154 30 D CA -0.261 53.700 54.000 -0.066 0.000 0.832 30 D CB 0.275 40.999 40.800 -0.127 0.000 1.008 30 D HN 0.399 nan 8.370 nan 0.000 0.506 31 Y N 1.491 121.799 120.300 0.012 0.000 2.383 31 Y HA 0.297 4.846 4.550 -0.001 0.000 0.344 31 Y C 0.640 176.553 175.900 0.022 0.000 0.986 31 Y CA -0.474 57.639 58.100 0.022 0.000 1.175 31 Y CB 0.952 39.432 38.460 0.034 0.000 1.152 31 Y HN -0.366 nan 8.280 nan 0.000 0.511 32 K N 3.470 123.955 120.400 0.143 0.000 2.206 32 K HA 0.222 4.542 4.320 0.000 0.000 0.264 32 K C -0.449 176.215 176.600 0.107 0.000 0.967 32 K CA -0.800 55.545 56.287 0.097 0.000 0.844 32 K CB 0.979 33.513 32.500 0.056 0.000 1.099 32 K HN 0.692 nan 8.250 nan 0.000 0.441 33 Q N 3.196 123.051 119.800 0.092 0.000 2.263 33 Q HA -0.014 4.326 4.340 0.000 0.000 0.289 33 Q C -1.034 175.014 176.000 0.079 0.000 1.061 33 Q CA -0.137 55.717 55.803 0.086 0.000 0.927 33 Q CB 0.342 29.123 28.738 0.072 0.000 1.154 33 Q HN 0.629 nan 8.270 nan 0.000 0.378 34 C N 5.835 125.180 119.300 0.076 0.000 2.555 34 C HA 0.120 4.580 4.460 0.000 0.000 0.385 34 C C 1.307 176.330 174.990 0.053 0.000 1.296 34 C CA -0.310 58.751 59.018 0.071 0.000 1.757 34 C CB -0.268 27.510 27.740 0.064 0.000 2.445 34 C HN 0.963 nan 8.230 nan 0.000 0.571 35 K N 0.448 120.890 120.400 0.070 0.000 2.367 35 K HA 0.114 4.434 4.320 0.000 0.000 0.198 35 K C 0.765 177.290 176.600 -0.125 0.000 1.132 35 K CA 0.304 56.587 56.287 -0.008 0.000 0.941 35 K CB 0.194 32.712 32.500 0.030 0.000 1.052 35 K HN 0.727 nan 8.250 nan 0.000 0.507 36 H N 1.169 120.254 119.070 0.024 0.000 2.499 36 H HA 0.162 4.718 4.556 -0.000 0.000 0.262 36 H C -0.538 174.806 175.328 0.026 0.000 1.363 36 H CA -0.355 55.707 56.048 0.023 0.000 1.072 36 H CB -0.005 29.769 29.762 0.020 0.000 1.602 36 H HN 0.002 nan 8.280 nan 0.000 0.526 37 L N 1.563 122.835 121.223 0.082 0.000 2.483 37 L HA -0.029 4.311 4.340 0.000 0.000 0.275 37 L C 0.775 177.687 176.870 0.070 0.000 1.220 37 L CA 0.389 55.269 54.840 0.067 0.000 0.833 37 L CB 0.439 42.522 42.059 0.040 0.000 1.102 37 L HN 0.083 nan 8.230 nan 0.000 0.490 38 K N 1.252 121.697 120.400 0.074 0.000 2.144 38 K HA 0.291 4.611 4.320 0.000 0.000 0.270 38 K C -0.053 176.604 176.600 0.096 0.000 1.005 38 K CA -0.373 55.962 56.287 0.081 0.000 0.932 38 K CB 1.300 33.850 32.500 0.084 0.000 1.021 38 K HN 0.692 nan 8.250 nan 0.000 0.462 39 S N 1.445 117.199 115.700 0.091 0.000 2.585 39 S HA 0.414 4.884 4.470 0.000 0.000 0.273 39 S C -0.262 174.443 174.600 0.174 0.000 1.339 39 S CA -0.561 57.703 58.200 0.106 0.000 1.028 39 S CB 0.271 63.510 63.200 0.064 0.000 0.906 39 S HN 0.501 nan 8.310 nan 0.000 0.528 40 F N 1.645 121.597 119.950 0.005 0.000 2.556 40 F HA 0.546 5.073 4.527 0.000 0.000 0.314 40 F C -2.706 173.092 175.800 -0.003 0.000 1.106 40 F CA -2.378 55.625 58.000 0.004 0.000 0.911 40 F CB 1.842 40.846 39.000 0.007 0.000 1.190 40 F HN 0.427 nan 8.300 nan 0.000 0.448 41 P HA 0.143 nan 4.420 nan 0.000 0.268 41 P C 0.508 177.734 177.300 -0.124 0.000 1.485 41 P CA 0.039 62.981 63.100 -0.262 0.000 1.102 41 P CB 0.578 32.086 31.700 -0.320 0.000 1.501 42 V N 1.853 121.817 119.914 0.082 0.000 2.667 42 V HA -0.197 3.923 4.120 0.000 0.000 0.252 42 V C 2.344 178.466 176.094 0.046 0.000 1.065 42 V CA 2.102 64.484 62.300 0.137 0.000 1.083 42 V CB -1.182 30.712 31.823 0.118 0.000 0.692 42 V HN 0.519 nan 8.190 nan 0.000 0.468 43 S N 0.600 116.303 115.700 0.006 0.000 2.382 43 S HA -0.235 4.236 4.470 0.000 0.000 0.228 43 S C 1.780 176.371 174.600 -0.016 0.000 1.027 43 S CA 1.513 59.708 58.200 -0.009 0.000 0.991 43 S CB -0.482 62.707 63.200 -0.018 0.000 0.823 43 S HN 0.693 nan 8.310 nan 0.000 0.469 44 E N 1.161 121.339 120.200 -0.037 0.000 2.268 44 E HA -0.005 4.345 4.350 0.000 0.000 0.195 44 E C 1.905 178.499 176.600 -0.010 0.000 0.995 44 E CA 0.844 57.221 56.400 -0.039 0.000 0.836 44 E CB -0.394 29.256 29.700 -0.084 0.000 0.763 44 E HN 0.536 nan 8.360 nan 0.000 0.491 45 L N 0.974 122.205 121.223 0.013 0.000 1.943 45 L HA -0.234 4.106 4.340 0.000 0.000 0.215 45 L C 2.451 179.327 176.870 0.011 0.000 1.074 45 L CA 1.470 56.328 54.840 0.030 0.000 0.759 45 L CB -0.379 41.710 42.059 0.050 0.000 0.888 45 L HN -0.014 nan 8.230 nan 0.000 0.433 46 K N 0.123 120.524 120.400 0.002 0.000 2.218 46 K HA -0.096 4.225 4.320 0.000 0.000 0.205 46 K C 1.098 177.700 176.600 0.002 0.000 1.046 46 K CA 0.684 56.969 56.287 -0.003 0.000 0.933 46 K CB -0.522 31.974 32.500 -0.007 0.000 0.728 46 K HN 0.401 nan 8.250 nan 0.000 0.454 47 G N 1.051 109.853 108.800 0.003 0.000 2.667 47 G HA2 -0.043 3.917 3.960 0.000 0.000 0.250 47 G HA3 -0.043 3.917 3.960 0.000 0.000 0.250 47 G C -0.696 174.211 174.900 0.012 0.000 1.212 47 G CA -0.327 44.776 45.100 0.005 0.000 0.874 47 G HN 0.118 nan 8.290 nan 0.000 0.561 48 D N -0.573 119.835 120.400 0.013 0.000 3.035 48 D HA 0.188 4.828 4.640 0.000 0.000 0.290 48 D C 0.819 177.131 176.300 0.021 0.000 1.360 48 D CA -0.223 53.789 54.000 0.020 0.000 0.862 48 D CB 0.620 41.431 40.800 0.018 0.000 1.078 48 D HN 0.292 nan 8.370 nan 0.000 0.487 49 N N -0.225 118.486 118.700 0.019 0.000 2.324 49 N HA 0.017 4.757 4.740 0.000 0.000 0.235 49 N C -0.141 175.382 175.510 0.020 0.000 1.162 49 N CA 0.448 53.508 53.050 0.016 0.000 0.834 49 N CB 0.713 39.203 38.487 0.005 0.000 1.354 49 N HN -0.134 nan 8.380 nan 0.000 0.471 50 K N 0.711 121.124 120.400 0.021 0.000 2.106 50 K HA 0.372 4.692 4.320 0.000 0.000 0.246 50 K C -0.366 176.272 176.600 0.064 0.000 0.987 50 K CA -0.323 55.980 56.287 0.027 0.000 0.904 50 K CB 1.908 34.410 32.500 0.005 0.000 1.071 50 K HN 0.149 nan 8.250 nan 0.000 0.453 51 E N 0.178 120.438 120.200 0.100 0.000 2.428 51 E HA 0.480 4.830 4.350 0.000 0.000 0.259 51 E C -1.296 175.437 176.600 0.222 0.000 0.930 51 E CA -1.028 55.478 56.400 0.177 0.000 0.823 51 E CB 1.468 31.332 29.700 0.273 0.000 1.403 51 E HN 0.048 nan 8.360 nan 0.000 0.415 52 L N 1.548 122.952 121.223 0.301 0.000 2.446 52 L HA 0.377 4.717 4.340 0.000 0.000 0.268 52 L C -1.917 175.267 176.870 0.523 0.000 0.975 52 L CA -0.206 54.832 54.840 0.329 0.000 0.848 52 L CB 0.916 43.039 42.059 0.107 0.000 1.225 52 L HN 0.427 nan 8.230 nan 0.000 0.410 53 W N 5.421 126.904 121.300 0.306 0.000 2.520 53 W HA 0.675 5.335 4.660 -0.000 0.000 0.323 53 W C -0.678 176.020 176.519 0.298 0.000 1.062 53 W CA -0.447 57.086 57.345 0.313 0.000 1.215 53 W CB 1.804 31.445 29.460 0.302 0.000 1.340 53 W HN 0.306 nan 8.180 nan 0.000 0.516 54 L N 4.170 125.521 121.223 0.213 0.000 2.341 54 L HA 0.776 5.116 4.340 0.000 0.000 0.267 54 L C -0.968 175.928 176.870 0.042 0.000 1.009 54 L CA -1.096 53.713 54.840 -0.052 0.000 0.819 54 L CB 1.728 43.438 42.059 -0.581 0.000 1.323 54 L HN 0.397 nan 8.230 nan 0.000 0.425 55 M N 3.852 123.476 119.600 0.039 0.000 2.255 55 M HA 0.315 4.795 4.480 0.000 0.000 0.275 55 M C -1.085 175.230 176.300 0.026 0.000 1.050 55 M CA -0.502 54.857 55.300 0.099 0.000 0.978 55 M CB 2.154 34.878 32.600 0.206 0.000 1.761 55 M HN 0.474 nan 8.290 nan 0.000 0.479 56 K N 3.733 124.141 120.400 0.012 0.000 2.206 56 K HA 0.498 4.819 4.320 0.000 0.000 0.268 56 K C -1.418 175.185 176.600 0.005 0.000 1.111 56 K CA -0.192 56.093 56.287 -0.003 0.000 0.955 56 K CB 0.457 32.948 32.500 -0.014 0.000 1.406 56 K HN 0.554 nan 8.250 nan 0.000 0.427 57 V N 5.611 125.519 119.914 -0.010 0.000 2.472 57 V HA 0.293 4.413 4.120 0.000 0.000 0.290 57 V C -1.994 174.072 176.094 -0.048 0.000 1.037 57 V CA -2.010 60.254 62.300 -0.061 0.000 0.908 57 V CB 1.249 33.023 31.823 -0.082 0.000 0.985 57 V HN 0.741 nan 8.190 nan 0.000 0.454 58 P HA 0.166 nan 4.420 nan 0.000 0.269 58 P C 0.561 177.861 177.300 0.000 0.000 1.209 58 P CA -0.128 62.977 63.100 0.009 0.000 0.776 58 P CB 0.685 32.435 31.700 0.083 0.000 0.876 59 A N 2.640 125.471 122.820 0.019 0.000 2.067 59 A HA -0.189 4.131 4.320 0.000 0.000 0.219 59 A C 1.823 179.423 177.584 0.027 0.000 1.158 59 A CA 1.219 53.267 52.037 0.018 0.000 0.661 59 A CB -1.026 17.986 19.000 0.021 0.000 0.801 59 A HN 0.608 nan 8.150 nan 0.000 0.452 60 N N -0.115 118.614 118.700 0.049 0.000 2.192 60 N HA -0.143 4.597 4.740 0.000 0.000 0.188 60 N C 0.019 175.568 175.510 0.066 0.000 1.013 60 N CA 1.001 54.093 53.050 0.070 0.000 0.863 60 N CB -0.285 38.273 38.487 0.118 0.000 0.990 60 N HN 0.463 nan 8.380 nan 0.000 0.430 61 I N 1.426 122.019 120.570 0.039 0.000 2.416 61 I HA 0.013 4.183 4.170 0.000 0.000 0.288 61 I C 0.309 176.427 176.117 0.002 0.000 1.051 61 I CA -0.202 61.105 61.300 0.011 0.000 1.375 61 I CB 0.740 38.686 38.000 -0.089 0.000 1.407 61 I HN -0.196 nan 8.210 nan 0.000 0.516 62 D N 7.049 127.456 120.400 0.013 0.000 2.422 62 D HA 0.189 4.829 4.640 0.000 0.000 0.227 62 D C 1.081 177.382 176.300 0.001 0.000 1.190 62 D CA -0.225 53.781 54.000 0.010 0.000 0.905 62 D CB 0.696 41.506 40.800 0.016 0.000 1.034 62 D HN 0.317 nan 8.370 nan 0.000 0.507 63 I N 1.659 122.226 120.570 -0.005 0.000 3.083 63 I HA -0.156 4.014 4.170 0.000 0.000 0.273 63 I C 1.886 178.001 176.117 -0.003 0.000 1.297 63 I CA 0.412 61.706 61.300 -0.010 0.000 1.452 63 I CB -1.390 36.606 38.000 -0.008 0.000 1.078 63 I HN 0.216 nan 8.210 nan 0.000 0.484 64 S N 0.704 116.405 115.700 0.002 0.000 2.377 64 S HA -0.092 4.378 4.470 0.000 0.000 0.223 64 S C 1.814 176.414 174.600 0.000 0.000 1.030 64 S CA 0.324 58.526 58.200 0.003 0.000 0.970 64 S CB -0.294 62.910 63.200 0.006 0.000 0.830 64 S HN 0.401 nan 8.310 nan 0.000 0.473 65 Q N 0.902 120.704 119.800 0.003 0.000 2.224 65 Q HA 0.202 4.542 4.340 0.000 0.000 0.203 65 Q C 0.505 176.506 176.000 0.001 0.000 0.970 65 Q CA 0.267 56.072 55.803 0.004 0.000 0.865 65 Q CB -0.505 28.239 28.738 0.011 0.000 0.922 65 Q HN 0.560 nan 8.270 nan 0.000 0.445 66 L N 1.878 123.099 121.223 -0.003 0.000 2.559 66 L HA -0.093 4.247 4.340 0.000 0.000 0.274 66 L C 1.649 178.509 176.870 -0.016 0.000 1.205 66 L CA 0.412 55.246 54.840 -0.010 0.000 0.907 66 L CB 0.300 42.347 42.059 -0.020 0.000 1.153 66 L HN 0.045 nan 8.230 nan 0.000 0.490 67 K N 1.288 121.679 120.400 -0.015 0.000 2.276 67 K HA 0.064 4.384 4.320 0.000 0.000 0.198 67 K C 0.219 176.800 176.600 -0.032 0.000 1.052 67 K CA 0.543 56.818 56.287 -0.020 0.000 0.984 67 K CB 0.513 33.006 32.500 -0.013 0.000 0.836 67 K HN 0.756 nan 8.250 nan 0.000 0.490 68 S N -0.750 114.931 115.700 -0.032 0.000 2.550 68 S HA 0.388 4.858 4.470 0.000 0.000 0.270 68 S C -0.906 173.667 174.600 -0.045 0.000 1.145 68 S CA -0.984 57.189 58.200 -0.045 0.000 0.852 68 S CB 1.569 64.749 63.200 -0.033 0.000 1.119 68 S HN 0.089 nan 8.310 nan 0.000 0.465 69 L N 1.707 122.888 121.223 -0.070 0.000 2.709 69 L HA 0.434 4.774 4.340 0.000 0.000 0.236 69 L C -2.507 174.344 176.870 -0.031 0.000 1.266 69 L CA -1.720 53.085 54.840 -0.058 0.000 0.987 69 L CB 0.892 42.889 42.059 -0.103 0.000 1.306 69 L HN 0.557 nan 8.230 nan 0.000 0.467 70 P HA 0.172 nan 4.420 nan 0.000 0.252 70 P C -0.761 176.552 177.300 0.022 0.000 1.727 70 P CA -0.046 63.059 63.100 0.009 0.000 1.134 70 P CB 0.260 31.965 31.700 0.009 0.000 1.876 71 L N 1.745 122.987 121.223 0.032 0.000 2.313 71 L HA 0.478 4.818 4.340 0.000 0.000 0.283 71 L C -0.209 176.670 176.870 0.015 0.000 1.013 71 L CA -0.801 54.038 54.840 -0.002 0.000 0.816 71 L CB 1.278 43.290 42.059 -0.078 0.000 1.236 71 L HN -0.034 nan 8.230 nan 0.000 0.419 72 D N 2.167 122.576 120.400 0.014 0.000 2.401 72 D HA 0.051 4.691 4.640 0.000 0.000 0.254 72 D C 1.123 177.458 176.300 0.058 0.000 1.192 72 D CA 0.607 54.631 54.000 0.041 0.000 0.885 72 D CB 1.308 42.132 40.800 0.040 0.000 1.147 72 D HN 0.730 nan 8.370 nan 0.000 0.478 73 T N 0.050 114.661 114.554 0.094 0.000 2.978 73 T HA -0.110 4.240 4.350 0.000 0.000 0.262 73 T C 1.049 175.810 174.700 0.102 0.000 1.063 73 T CA 0.909 63.089 62.100 0.134 0.000 1.140 73 T CB -0.135 68.849 68.868 0.193 0.000 0.886 73 T HN 0.405 nan 8.240 nan 0.000 0.470 74 D N 2.708 123.153 120.400 0.075 0.000 2.213 74 D HA 0.278 4.918 4.640 0.000 0.000 0.205 74 D C 0.996 177.323 176.300 0.046 0.000 0.961 74 D CA 0.399 54.432 54.000 0.055 0.000 0.853 74 D CB -0.388 40.439 40.800 0.045 0.000 0.967 74 D HN 0.591 nan 8.370 nan 0.000 0.496 75 A N 0.672 123.521 122.820 0.048 0.000 2.350 75 A HA 0.313 4.633 4.320 0.000 0.000 0.293 75 A C 1.491 179.103 177.584 0.045 0.000 1.231 75 A CA -0.161 51.900 52.037 0.040 0.000 0.883 75 A CB 0.325 19.347 19.000 0.036 0.000 1.133 75 A HN 0.087 nan 8.150 nan 0.000 0.533 76 T N 1.996 116.569 114.554 0.032 0.000 2.720 76 T HA -0.077 4.273 4.350 0.000 0.000 0.268 76 T C 0.640 175.359 174.700 0.033 0.000 1.037 76 T CA 1.932 64.047 62.100 0.026 0.000 1.144 76 T CB -0.182 68.691 68.868 0.008 0.000 0.864 76 T HN 0.329 nan 8.240 nan 0.000 0.444 77 V N 1.662 121.593 119.914 0.029 0.000 2.313 77 V HA 0.616 4.736 4.120 0.000 0.000 0.278 77 V C -0.174 175.940 176.094 0.034 0.000 1.017 77 V CA -0.446 61.873 62.300 0.031 0.000 0.823 77 V CB 1.163 33.000 31.823 0.022 0.000 1.010 77 V HN 0.387 nan 8.190 nan 0.000 0.443 78 S N 4.004 119.729 115.700 0.042 0.000 2.811 78 S HA 0.876 5.347 4.470 0.000 0.000 0.311 78 S C -0.222 174.407 174.600 0.047 0.000 1.152 78 S CA -0.037 58.188 58.200 0.041 0.000 0.864 78 S CB 2.410 65.636 63.200 0.042 0.000 1.226 78 S HN 0.792 nan 8.310 nan 0.000 0.541 79 T N -0.995 113.587 114.554 0.048 0.000 2.864 79 T HA 0.807 5.157 4.350 0.000 0.000 0.289 79 T C -1.260 173.486 174.700 0.078 0.000 1.082 79 T CA -0.765 61.374 62.100 0.065 0.000 1.009 79 T CB 1.369 70.265 68.868 0.047 0.000 1.234 79 T HN 0.765 nan 8.240 nan 0.000 0.526 80 V N 0.806 120.799 119.914 0.131 0.000 2.663 80 V HA 0.315 4.435 4.120 0.000 0.000 0.286 80 V C -0.942 175.284 176.094 0.221 0.000 1.085 80 V CA -0.584 61.797 62.300 0.135 0.000 0.916 80 V CB 1.562 33.428 31.823 0.072 0.000 1.039 80 V HN 1.022 nan 8.190 nan 0.000 0.453 81 E N 6.384 126.669 120.200 0.142 0.000 2.029 81 E HA 0.262 4.612 4.350 0.000 0.000 0.276 81 E C -1.058 175.634 176.600 0.153 0.000 1.163 81 E CA -0.180 56.304 56.400 0.139 0.000 0.909 81 E CB 0.476 30.218 29.700 0.069 0.000 1.046 81 E HN 0.609 nan 8.360 nan 0.000 0.406 82 L N 4.244 125.621 121.223 0.258 0.000 2.335 82 L HA 0.361 4.701 4.340 0.000 0.000 0.268 82 L C 1.115 178.099 176.870 0.190 0.000 1.037 82 L CA -0.419 54.532 54.840 0.185 0.000 0.895 82 L CB 0.827 42.956 42.059 0.116 0.000 1.266 82 L HN 0.804 nan 8.230 nan 0.000 0.439 83 G N 1.987 110.850 108.800 0.106 0.000 4.163 83 G HA2 -0.377 3.583 3.960 0.000 0.000 0.300 83 G HA3 -0.377 3.583 3.960 0.000 0.000 0.300 83 G C 0.732 175.666 174.900 0.056 0.000 1.488 83 G CA 0.822 45.968 45.100 0.076 0.000 1.052 83 G HN 0.540 nan 8.290 nan 0.000 0.687 84 S N -0.012 115.719 115.700 0.052 0.000 3.429 84 S HA 0.295 4.765 4.470 0.000 0.000 0.237 84 S C 0.651 175.226 174.600 -0.040 0.000 1.037 84 S CA 0.941 59.146 58.200 0.009 0.000 0.806 84 S CB 0.098 63.301 63.200 0.005 0.000 0.882 84 S HN 0.550 nan 8.310 nan 0.000 0.556 85 K N 3.201 123.553 120.400 -0.080 0.000 2.402 85 K HA 0.084 4.404 4.320 0.000 0.000 0.279 85 K C -0.380 175.952 176.600 -0.448 0.000 1.082 85 K CA -0.073 56.061 56.287 -0.256 0.000 1.080 85 K CB -0.044 32.276 32.500 -0.301 0.000 0.899 85 K HN 0.229 nan 8.250 nan 0.000 0.469 86 N N 3.063 121.560 118.700 -0.337 0.000 2.483 86 N HA 0.025 4.765 4.740 0.000 0.000 0.264 86 N C -0.916 174.314 175.510 -0.466 0.000 1.197 86 N CA 0.263 53.154 53.050 -0.266 0.000 0.927 86 N CB 0.292 38.704 38.487 -0.126 0.000 1.065 86 N HN 0.194 nan 8.380 nan 0.000 0.461 87 F N 1.542 121.496 119.950 0.007 0.000 2.397 87 F HA 0.323 4.850 4.527 0.000 0.000 0.331 87 F C 0.840 176.645 175.800 0.009 0.000 1.090 87 F CA -0.835 57.171 58.000 0.009 0.000 1.065 87 F CB 0.905 39.911 39.000 0.011 0.000 1.184 87 F HN 0.351 nan 8.300 nan 0.000 0.499 88 N N 0.682 119.507 118.700 0.210 0.000 2.400 88 N HA 0.569 5.309 4.740 0.000 0.000 0.288 88 N C -1.508 174.080 175.510 0.129 0.000 1.024 88 N CA -0.247 52.875 53.050 0.120 0.000 0.894 88 N CB 1.626 40.162 38.487 0.081 0.000 1.173 88 N HN 0.255 nan 8.380 nan 0.000 0.487 89 V N 3.331 123.300 119.914 0.092 0.000 2.487 89 V HA 0.410 4.530 4.120 0.000 0.000 0.298 89 V C -0.760 175.379 176.094 0.075 0.000 1.028 89 V CA -0.863 61.489 62.300 0.086 0.000 0.860 89 V CB 1.526 33.390 31.823 0.068 0.000 0.991 89 V HN 0.481 nan 8.190 nan 0.000 0.427 90 L N 4.822 126.092 121.223 0.078 0.000 2.277 90 L HA 0.492 4.832 4.340 0.000 0.000 0.284 90 L C 0.186 177.101 176.870 0.075 0.000 1.028 90 L CA 0.332 55.204 54.840 0.054 0.000 0.835 90 L CB 1.255 43.329 42.059 0.026 0.000 1.215 90 L HN 0.623 nan 8.230 nan 0.000 0.425 91 Q N 4.449 124.299 119.800 0.083 0.000 2.837 91 Q HA 0.029 4.369 4.340 0.000 0.000 0.235 91 Q C 0.930 176.894 176.000 -0.060 0.000 1.348 91 Q CA 0.061 55.917 55.803 0.090 0.000 0.990 91 Q CB 0.263 29.079 28.738 0.130 0.000 1.570 91 Q HN 0.949 nan 8.270 nan 0.000 0.575 92 N N 0.328 118.958 118.700 -0.117 0.000 2.137 92 N HA -0.220 4.520 4.740 0.000 0.000 0.190 92 N C 1.342 176.759 175.510 -0.156 0.000 1.017 92 N CA 1.754 54.727 53.050 -0.128 0.000 0.859 92 N CB -0.103 38.307 38.487 -0.128 0.000 1.002 92 N HN 0.204 nan 8.380 nan 0.000 0.428 93 T N -0.038 114.372 114.554 -0.241 0.000 2.881 93 T HA -0.049 4.301 4.350 0.000 0.000 0.270 93 T C 1.182 175.808 174.700 -0.123 0.000 1.068 93 T CA 0.828 62.807 62.100 -0.201 0.000 1.131 93 T CB -0.375 68.327 68.868 -0.277 0.000 0.871 93 T HN 0.212 nan 8.240 nan 0.000 0.479 94 S N 1.883 117.523 115.700 -0.101 0.000 2.849 94 S HA 0.309 4.779 4.470 0.000 0.000 0.244 94 S C -0.161 174.415 174.600 -0.041 0.000 1.297 94 S CA -0.296 57.871 58.200 -0.055 0.000 1.241 94 S CB -0.481 62.700 63.200 -0.031 0.000 0.958 94 S HN 0.787 nan 8.310 nan 0.000 0.489 95 T N -2.288 112.236 114.554 -0.049 0.000 3.012 95 T HA 0.303 4.653 4.350 0.000 0.000 0.330 95 T C 0.063 174.736 174.700 -0.045 0.000 1.321 95 T CA -0.742 61.334 62.100 -0.040 0.000 1.067 95 T CB 1.496 70.340 68.868 -0.040 0.000 1.235 95 T HN 0.057 nan 8.240 nan 0.000 0.479 96 Q N 0.220 119.998 119.800 -0.036 0.000 2.488 96 Q HA 0.019 4.360 4.340 0.000 0.000 0.211 96 Q C 1.358 177.334 176.000 -0.039 0.000 0.967 96 Q CA 1.260 57.041 55.803 -0.036 0.000 0.926 96 Q CB 0.013 28.735 28.738 -0.027 0.000 0.992 96 Q HN 0.841 nan 8.270 nan 0.000 0.506 97 E N -1.114 119.062 120.200 -0.041 0.000 2.021 97 E HA -0.044 4.307 4.350 0.000 0.000 0.189 97 E C 1.206 177.775 176.600 -0.053 0.000 0.980 97 E CA 1.176 57.551 56.400 -0.042 0.000 0.803 97 E CB -0.002 29.676 29.700 -0.037 0.000 0.766 97 E HN 0.361 nan 8.360 nan 0.000 0.449 98 G N -0.087 108.675 108.800 -0.064 0.000 3.690 98 G HA2 0.002 3.962 3.960 0.000 0.000 0.283 98 G HA3 0.002 3.962 3.960 0.000 0.000 0.283 98 G C 0.599 175.446 174.900 -0.088 0.000 1.057 98 G CA -0.214 44.839 45.100 -0.079 0.000 0.821 98 G HN 0.118 nan 8.290 nan 0.000 0.526 99 S N 0.512 116.167 115.700 -0.075 0.000 2.803 99 S HA 0.157 4.627 4.470 0.000 0.000 0.228 99 S C -0.246 174.314 174.600 -0.068 0.000 0.953 99 S CA -0.297 57.861 58.200 -0.072 0.000 0.983 99 S CB -0.135 63.030 63.200 -0.058 0.000 0.784 99 S HN 0.367 nan 8.310 nan 0.000 0.498 100 D N 1.013 121.367 120.400 -0.078 0.000 2.688 100 D HA 0.137 4.777 4.640 0.000 0.000 0.210 100 D C -1.575 174.661 176.300 -0.106 0.000 1.333 100 D CA -0.256 53.686 54.000 -0.096 0.000 0.920 100 D CB 0.731 41.474 40.800 -0.095 0.000 1.554 100 D HN 0.298 nan 8.370 nan 0.000 0.579 101 N N 2.351 120.981 118.700 -0.116 0.000 2.642 101 N HA 0.042 4.782 4.740 0.000 0.000 0.308 101 N C 0.705 176.115 175.510 -0.166 0.000 1.914 101 N CA -0.298 52.702 53.050 -0.083 0.000 0.893 101 N CB 0.868 39.355 38.487 -0.001 0.000 1.322 101 N HN 0.288 nan 8.380 nan 0.000 0.490 102 T N -2.342 111.986 114.554 -0.377 0.000 3.361 102 T HA 0.044 4.394 4.350 0.000 0.000 0.251 102 T C 0.893 175.397 174.700 -0.327 0.000 1.131 102 T CA 0.114 61.700 62.100 -0.856 0.000 1.001 102 T CB -0.193 68.187 68.868 -0.814 0.000 1.003 102 T HN 0.225 nan 8.240 nan 0.000 0.558 103 N N 1.184 119.846 118.700 -0.063 0.000 2.564 103 N HA 0.110 4.850 4.740 0.000 0.000 0.202 103 N C 0.431 176.051 175.510 0.183 0.000 1.052 103 N CA -0.113 52.979 53.050 0.070 0.000 0.872 103 N CB 0.122 38.620 38.487 0.019 0.000 1.303 103 N HN 0.376 nan 8.380 nan 0.000 0.440 104 L N 3.172 124.522 121.223 0.213 0.000 2.536 104 L HA 0.160 4.500 4.340 0.000 0.000 0.282 104 L C -0.161 177.047 176.870 0.564 0.000 1.147 104 L CA -0.184 54.850 54.840 0.324 0.000 0.936 104 L CB -0.193 41.986 42.059 0.199 0.000 1.279 104 L HN 0.131 nan 8.230 nan 0.000 0.461 105 S N 3.431 119.349 115.700 0.362 0.000 2.707 105 S HA 0.465 4.935 4.470 0.000 0.000 0.312 105 S C -0.516 174.093 174.600 0.015 0.000 1.116 105 S CA -0.871 57.395 58.200 0.110 0.000 1.078 105 S CB 1.505 64.712 63.200 0.011 0.000 0.997 105 S HN 0.435 nan 8.310 nan 0.000 0.477 106 L N 3.639 124.780 121.223 -0.137 0.000 2.540 106 L HA 0.267 4.607 4.340 0.000 0.000 0.276 106 L C -0.737 176.038 176.870 -0.158 0.000 1.212 106 L CA 0.289 55.033 54.840 -0.159 0.000 0.893 106 L CB 0.266 42.109 42.059 -0.359 0.000 1.138 106 L HN 0.684 nan 8.230 nan 0.000 0.491 107 L N 5.895 127.042 121.223 -0.127 0.000 2.329 107 L HA 0.559 4.899 4.340 0.000 0.000 0.279 107 L C -0.850 175.931 176.870 -0.148 0.000 1.014 107 L CA -0.780 53.992 54.840 -0.113 0.000 0.814 107 L CB 1.802 43.821 42.059 -0.068 0.000 1.257 107 L HN 0.501 nan 8.230 nan 0.000 0.424 108 I N 1.447 121.949 120.570 -0.113 0.000 2.569 108 I HA 0.521 4.691 4.170 0.000 0.000 0.290 108 I C -2.687 173.411 176.117 -0.032 0.000 1.088 108 I CA -2.385 58.860 61.300 -0.092 0.000 1.047 108 I CB 1.546 39.499 38.000 -0.078 0.000 1.237 108 I HN 0.232 nan 8.210 nan 0.000 0.421 109 P HA 0.225 nan 4.420 nan 0.000 0.286 109 P C -0.023 177.288 177.300 0.019 0.000 1.321 109 P CA -0.133 62.969 63.100 0.004 0.000 0.790 109 P CB 0.912 32.618 31.700 0.010 0.000 0.897 114 K N 0.543 120.921 120.400 -0.037 0.000 2.459 114 K HA -0.014 4.306 4.320 0.000 0.000 0.193 114 K C 1.226 177.793 176.600 -0.056 0.000 1.030 114 K CA 0.777 57.039 56.287 -0.042 0.000 1.026 114 K CB 0.285 32.753 32.500 -0.054 0.000 0.809 114 K HN 0.585 nan 8.250 nan 0.000 0.504 115 E N 0.655 120.820 120.200 -0.058 0.000 2.190 115 E HA -0.048 4.302 4.350 0.000 0.000 0.191 115 E C 0.031 176.618 176.600 -0.021 0.000 0.978 115 E CA 0.710 57.081 56.400 -0.048 0.000 0.839 115 E CB 0.571 30.241 29.700 -0.051 0.000 0.787 115 E HN 0.196 nan 8.360 nan 0.000 0.473 116 T N -1.650 112.892 114.554 -0.020 0.000 2.908 116 T HA 0.590 4.940 4.350 0.000 0.000 0.290 116 T C -0.482 174.207 174.700 -0.019 0.000 1.034 116 T CA -0.905 61.185 62.100 -0.017 0.000 1.010 116 T CB 1.796 70.653 68.868 -0.018 0.000 1.068 116 T HN -0.073 nan 8.240 nan 0.000 0.481 117 L N 1.739 122.948 121.223 -0.023 0.000 2.307 117 L HA 0.617 4.957 4.340 0.000 0.000 0.284 117 L C 0.317 177.166 176.870 -0.036 0.000 1.023 117 L CA -0.601 54.221 54.840 -0.030 0.000 0.810 117 L CB 1.582 43.621 42.059 -0.033 0.000 1.231 117 L HN 0.664 nan 8.230 nan 0.000 0.423 118 K N 1.353 121.730 120.400 -0.038 0.000 2.306 118 K HA 0.692 5.012 4.320 0.000 0.000 0.236 118 K C -1.224 175.342 176.600 -0.057 0.000 1.013 118 K CA -0.971 55.291 56.287 -0.042 0.000 0.857 118 K CB 2.231 34.712 32.500 -0.033 0.000 1.214 118 K HN 0.179 nan 8.250 nan 0.000 0.449 119 V N 1.696 121.573 119.914 -0.062 0.000 2.461 119 V HA 0.274 4.394 4.120 0.000 0.000 0.275 119 V C 0.118 176.158 176.094 -0.090 0.000 1.047 119 V CA -0.998 61.251 62.300 -0.085 0.000 0.955 119 V CB 0.899 32.670 31.823 -0.086 0.000 0.988 119 V HN 0.856 nan 8.190 nan 0.000 0.471 120 A N 4.277 127.027 122.820 -0.116 0.000 2.492 120 A HA 0.497 4.817 4.320 0.000 0.000 0.254 120 A C 0.770 178.287 177.584 -0.113 0.000 1.091 120 A CA 0.105 52.081 52.037 -0.103 0.000 0.768 120 A CB -0.211 18.714 19.000 -0.125 0.000 1.028 120 A HN 1.046 nan 8.150 nan 0.000 0.498 121 T N 0.205 114.713 114.554 -0.076 0.000 2.829 121 T HA 0.595 4.945 4.350 0.000 0.000 0.282 121 T C 0.761 175.426 174.700 -0.059 0.000 0.990 121 T CA 0.028 62.085 62.100 -0.071 0.000 1.028 121 T CB 1.559 70.398 68.868 -0.048 0.000 0.951 121 T HN 1.174 nan 8.240 nan 0.000 0.460 122 S N 2.236 117.899 115.700 -0.062 0.000 3.325 122 S HA 0.409 4.879 4.470 0.000 0.000 0.254 122 S C 0.231 174.814 174.600 -0.028 0.000 1.084 122 S CA -0.476 57.699 58.200 -0.042 0.000 0.786 122 S CB 0.222 63.391 63.200 -0.051 0.000 0.849 122 S HN 0.696 nan 8.310 nan 0.000 0.483 128 V N 3.887 123.513 119.914 -0.481 0.000 2.384 128 V HA 0.632 4.752 4.120 0.000 0.000 0.287 128 V C -0.851 174.894 176.094 -0.580 0.000 1.020 128 V CA -0.441 61.608 62.300 -0.419 0.000 0.850 128 V CB 0.536 32.211 31.823 -0.247 0.000 0.987 128 V HN 0.801 nan 8.190 nan 0.000 0.436 129 Y N 2.626 122.827 120.300 -0.165 0.000 2.631 129 Y HA 0.645 5.195 4.550 0.000 0.000 0.328 129 Y C -0.025 175.727 175.900 -0.247 0.000 1.118 129 Y CA -1.539 56.466 58.100 -0.159 0.000 1.206 129 Y CB 0.958 39.408 38.460 -0.017 0.000 1.337 129 Y HN 0.480 nan 8.280 nan 0.000 0.515 130 F N 1.637 121.686 119.950 0.164 0.000 2.472 130 F HA 0.128 4.655 4.527 0.000 0.000 0.364 130 F C 0.967 176.787 175.800 0.034 0.000 1.090 130 F CA -0.160 57.884 58.000 0.074 0.000 1.188 130 F CB 0.485 39.501 39.000 0.027 0.000 1.105 130 F HN 0.512 nan 8.300 nan 0.000 0.536 131 D N 1.628 122.128 120.400 0.166 0.000 2.097 131 D HA -0.077 4.563 4.640 0.000 0.000 0.197 131 D C 0.757 177.070 176.300 0.022 0.000 0.984 131 D CA 1.492 55.554 54.000 0.104 0.000 0.826 131 D CB 0.091 40.971 40.800 0.134 0.000 0.973 131 D HN 0.406 nan 8.370 nan 0.000 0.460 132 R N -0.383 120.090 120.500 -0.046 0.000 2.628 132 R HA 0.551 4.891 4.340 0.000 0.000 0.288 132 R C -1.443 174.456 176.300 -0.669 0.000 0.980 132 R CA -0.569 55.296 56.100 -0.393 0.000 0.891 132 R CB 2.560 32.577 30.300 -0.472 0.000 1.188 132 R HN -0.190 nan 8.270 nan 0.000 0.450 133 V N 2.590 121.889 119.914 -1.025 0.000 2.914 133 V HA 0.698 4.819 4.120 0.000 0.000 0.314 133 V C -1.099 174.120 176.094 -1.458 0.000 1.084 133 V CA -0.925 60.810 62.300 -0.942 0.000 0.963 133 V CB 2.005 33.551 31.823 -0.463 0.000 1.025 133 V HN 0.552 nan 8.190 nan 0.000 0.432 134 F N -0.374 119.449 119.950 -0.212 0.000 2.596 134 F HA 0.596 5.123 4.527 0.000 0.000 0.311 134 F C 0.045 175.783 175.800 -0.104 0.000 1.116 134 F CA -0.605 57.292 58.000 -0.172 0.000 0.957 134 F CB 2.405 41.281 39.000 -0.207 0.000 1.250 134 F HN 0.328 nan 8.300 nan 0.000 0.444 135 T N 4.238 118.857 114.554 0.109 0.000 3.053 135 T HA 0.552 4.902 4.350 0.000 0.000 0.363 135 T C -0.204 174.547 174.700 0.084 0.000 1.239 135 T CA -0.205 61.932 62.100 0.061 0.000 1.071 135 T CB -0.049 68.835 68.868 0.026 0.000 1.089 135 T HN 0.322 nan 8.240 nan 0.000 0.527 136 I N 2.735 123.345 120.570 0.067 0.000 2.315 136 I HA 0.407 4.577 4.170 0.000 0.000 0.291 136 I C 0.331 176.499 176.117 0.086 0.000 1.006 136 I CA -0.182 61.150 61.300 0.052 0.000 1.265 136 I CB 1.133 39.100 38.000 -0.055 0.000 1.387 136 I HN 0.493 nan 8.210 nan 0.000 0.475 137 S N 4.778 120.601 115.700 0.205 0.000 2.632 137 S HA 0.429 4.899 4.470 0.000 0.000 0.289 137 S C -0.568 174.269 174.600 0.394 0.000 1.115 137 S CA -0.995 57.354 58.200 0.247 0.000 0.889 137 S CB 2.037 65.316 63.200 0.131 0.000 1.116 137 S HN 0.464 nan 8.310 nan 0.000 0.486 138 E N 1.373 121.734 120.200 0.270 0.000 2.391 138 E HA 0.412 4.762 4.350 0.000 0.000 0.255 138 E C 0.103 176.678 176.600 -0.042 0.000 1.187 138 E CA -0.081 56.360 56.400 0.069 0.000 0.941 138 E CB 0.789 30.535 29.700 0.077 0.000 1.010 138 E HN 0.738 nan 8.360 nan 0.000 0.458 139 T N 0.000 114.465 114.554 -0.148 0.000 3.816 139 T HA 0.000 4.350 4.350 0.000 0.000 0.228 139 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 139 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 139 T HN 0.000 nan 8.240 nan 0.000 0.658