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 1lyw_1_E DATA FIRST_RESID 3 DATA SEQUENCE IPEVLKNYMD AQYYGEIGIG TPPQcFTVVF DTGSSNLWVP SIHcKLLDIA DATA SEQUENCE cWIHHKYNSD KSSTYVKNGT SFDIHYGSGS LSGYLSQDTV SVPcQ 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.128 176.117 0.018 0.000 1.063 3 I CA 0.000 61.310 61.300 0.016 0.000 1.566 3 I CB 0.000 38.006 38.000 0.010 0.000 1.214 4 P HA -0.019 nan 4.420 nan 0.000 0.261 4 P C 0.740 178.047 177.300 0.013 0.000 1.165 4 P CA -0.037 63.082 63.100 0.031 0.000 0.759 4 P CB 0.451 32.166 31.700 0.025 0.000 0.772 5 E N 3.432 123.656 120.200 0.040 0.000 2.515 5 E HA -0.245 nan 4.350 nan 0.000 0.201 5 E C 0.447 177.028 176.600 -0.032 0.000 1.071 5 E CA 1.691 58.086 56.400 -0.008 0.000 0.880 5 E CB -1.352 28.377 29.700 0.048 0.000 0.828 5 E HN 0.643 9.055 8.360 0.087 0.000 0.540 6 V N -0.838 119.078 119.914 0.004 0.000 2.548 6 V HA -0.204 nan 4.120 nan 0.000 0.249 6 V C 0.727 176.798 176.094 -0.039 0.000 1.055 6 V CA 1.945 64.244 62.300 -0.001 0.000 1.065 6 V CB -0.707 31.126 31.823 0.017 0.000 0.681 6 V HN -0.159 7.964 8.190 0.024 0.081 0.462 7 L N -1.734 119.459 121.223 -0.049 0.000 2.095 7 L HA -0.201 nan 4.340 nan 0.000 0.204 7 L C 0.727 177.527 176.870 -0.118 0.000 1.080 7 L CA 1.412 56.217 54.840 -0.059 0.000 0.759 7 L CB 0.281 42.318 42.059 -0.037 0.000 0.914 7 L HN -0.479 7.603 8.230 -0.036 0.126 0.439 8 K N -0.827 119.453 120.400 -0.199 0.000 2.484 8 K HA -0.162 nan 4.320 nan 0.000 0.280 8 K C 0.091 176.398 176.600 -0.488 0.000 1.013 8 K CA 0.667 56.707 56.287 -0.412 0.000 1.029 8 K CB -0.018 32.090 32.500 -0.653 0.000 0.902 8 K HN -0.715 7.438 8.250 -0.162 0.000 0.481 9 N N 4.641 123.105 118.700 -0.393 0.000 2.057 9 N HA -0.241 nan 4.740 nan 0.000 0.184 9 N C 0.485 175.933 175.510 -0.105 0.000 1.093 9 N CA 1.761 54.707 53.050 -0.174 0.000 0.902 9 N CB -0.056 38.431 38.487 -0.001 0.000 1.040 9 N HN 0.219 8.407 8.380 -0.319 0.000 0.435 10 Y N -9.460 110.842 120.300 0.004 0.000 3.717 10 Y HA -0.295 nan 4.550 nan 0.000 0.389 10 Y C 0.431 176.314 175.900 -0.028 0.000 1.263 10 Y CA 0.791 58.879 58.100 -0.019 0.000 2.057 10 Y CB -1.987 36.469 38.460 -0.006 0.000 0.874 10 Y HN 0.177 8.656 8.280 0.333 0.000 0.450 11 M N -0.630 119.051 119.600 0.136 0.000 2.357 11 M HA 0.019 nan 4.480 nan 0.000 0.266 11 M C -0.392 175.925 176.300 0.029 0.000 1.095 11 M CA 1.309 56.649 55.300 0.066 0.000 1.156 11 M CB 1.161 33.791 32.600 0.050 0.000 1.365 11 M HN -0.264 8.104 8.290 0.115 -0.009 0.447 12 D N -0.779 119.647 120.400 0.043 0.000 2.772 12 D HA 0.169 nan 4.640 nan 0.000 0.326 12 D C -1.884 174.456 176.300 0.067 0.000 1.207 12 D CA 0.122 54.142 54.000 0.034 0.000 0.777 12 D CB 0.677 41.493 40.800 0.027 0.000 1.169 12 D HN -0.399 8.362 8.370 0.059 -0.355 0.506 13 A N 0.161 123.040 122.820 0.098 0.000 2.351 13 A HA 0.133 nan 4.320 nan 0.000 0.257 13 A C -0.289 177.424 177.584 0.215 0.000 1.087 13 A CA -0.105 52.035 52.037 0.173 0.000 0.798 13 A CB 1.611 20.744 19.000 0.221 0.000 1.033 13 A HN -0.255 7.926 8.150 0.051 0.000 0.488 14 Q N -0.591 119.243 119.800 0.056 0.000 2.324 14 Q HA 0.004 nan 4.340 nan 0.000 0.207 14 Q C 0.300 176.036 176.000 -0.441 0.000 0.928 14 Q CA 1.449 57.085 55.803 -0.278 0.000 0.890 14 Q CB 0.942 29.259 28.738 -0.702 0.000 1.001 14 Q HN 0.485 8.812 8.270 0.094 0.000 0.517 15 Y N 0.063 120.436 120.300 0.122 0.000 2.717 15 Y HA 0.164 nan 4.550 nan 0.000 0.329 15 Y C -1.713 174.334 175.900 0.246 0.000 1.017 15 Y CA -2.087 56.106 58.100 0.155 0.000 1.275 15 Y CB -1.527 37.054 38.460 0.203 0.000 1.109 15 Y HN -0.343 8.022 8.280 0.142 0.000 0.511 16 Y N -1.200 119.217 120.300 0.194 0.000 2.504 16 Y HA 0.665 nan 4.550 nan 0.000 0.344 16 Y C -1.567 174.269 175.900 -0.107 0.000 1.023 16 Y CA -2.381 55.581 58.100 -0.229 0.000 1.020 16 Y CB 2.317 40.653 38.460 -0.208 0.000 1.282 16 Y HN -0.277 7.793 8.280 -0.350 0.000 0.454 17 G N -0.252 108.362 108.800 -0.311 0.000 2.827 17 G HA2 0.214 nan 3.960 nan 0.000 0.296 17 G HA3 0.214 nan 3.960 nan 0.000 0.296 17 G C -3.023 171.901 174.900 0.040 0.000 1.362 17 G CA -1.241 43.938 45.100 0.132 0.000 0.809 17 G HN 0.661 8.339 8.290 -1.020 0.000 0.522 18 E N -1.310 118.974 120.200 0.141 0.000 2.191 18 E HA 0.835 nan 4.350 nan 0.000 0.278 18 E C -0.222 176.462 176.600 0.139 0.000 0.972 18 E CA -0.558 55.905 56.400 0.104 0.000 0.804 18 E CB 1.802 31.555 29.700 0.089 0.000 1.110 18 E HN 0.138 8.608 8.360 0.183 0.000 0.394 19 I N -1.582 119.066 120.570 0.129 0.000 3.730 19 I HA 0.936 nan 4.170 nan 0.000 0.273 19 I C -1.230 174.982 176.117 0.157 0.000 1.166 19 I CA -2.474 58.907 61.300 0.136 0.000 1.156 19 I CB 3.004 41.068 38.000 0.107 0.000 1.385 19 I HN 0.578 8.866 8.210 0.130 0.000 0.486 20 G N -2.866 106.026 108.800 0.153 0.000 2.706 20 G HA2 0.638 nan 3.960 nan 0.000 0.297 20 G HA3 0.638 nan 3.960 nan 0.000 0.297 20 G C -2.197 172.810 174.900 0.179 0.000 1.403 20 G CA -0.409 44.798 45.100 0.180 0.000 0.954 20 G HN -0.389 7.971 8.290 0.116 0.000 0.500 21 I N 1.109 121.835 120.570 0.259 0.000 2.512 21 I HA 0.451 nan 4.170 nan 0.000 0.287 21 I C -0.693 175.586 176.117 0.269 0.000 1.069 21 I CA -1.035 60.367 61.300 0.169 0.000 1.056 21 I CB 2.937 40.921 38.000 -0.027 0.000 1.229 21 I HN 0.163 8.663 8.210 0.348 -0.081 0.429 22 G N 8.197 117.125 108.800 0.214 0.000 2.566 22 G HA2 -0.279 nan 3.960 nan 0.000 0.599 22 G HA3 -0.279 nan 3.960 nan 0.000 0.599 22 G C -2.429 172.564 174.900 0.154 0.000 1.292 22 G CA -0.324 44.922 45.100 0.243 0.000 0.922 22 G HN 0.337 8.716 8.290 0.149 0.000 0.514 23 T N 1.372 116.006 114.554 0.133 0.000 3.050 23 T HA 0.443 nan 4.350 nan 0.000 0.310 23 T C -2.130 172.609 174.700 0.065 0.000 0.978 23 T CA -1.914 60.238 62.100 0.087 0.000 1.013 23 T CB 1.761 70.677 68.868 0.079 0.000 1.000 23 T HN -0.328 8.003 8.240 0.153 0.000 0.447 24 P HA 0.290 nan 4.420 nan 0.000 0.272 24 P C -2.121 175.210 177.300 0.051 0.000 1.230 24 P CA -2.062 61.059 63.100 0.036 0.000 0.788 24 P CB -0.696 31.011 31.700 0.011 0.000 0.949 25 P HA -0.031 nan 4.420 nan 0.000 0.265 25 P C -1.267 176.053 177.300 0.033 0.000 1.193 25 P CA 0.358 63.498 63.100 0.066 0.000 0.765 25 P CB 0.389 32.118 31.700 0.049 0.000 0.823 26 Q N 4.012 123.863 119.800 0.085 0.000 2.347 26 Q HA 0.229 nan 4.340 nan 0.000 0.262 26 Q C -0.495 175.372 176.000 -0.221 0.000 0.980 26 Q CA -1.163 54.602 55.803 -0.063 0.000 0.867 26 Q CB 1.991 30.802 28.738 0.121 0.000 1.242 26 Q HN -0.098 8.250 8.270 0.192 0.038 0.453 27 c N 4.121 122.494 118.600 -0.379 0.000 2.601 27 c HA 0.280 nan 4.570 nan 0.000 0.409 27 c C -0.727 173.030 174.090 -0.556 0.000 1.293 27 c CA 0.283 56.441 56.329 -0.286 0.000 2.101 27 c CB -0.330 42.085 42.510 -0.158 0.000 2.639 27 c HN 0.784 8.803 8.230 -0.351 0.000 0.592 28 F N 2.029 122.020 119.950 0.069 0.000 2.608 28 F HA 0.164 nan 4.527 nan 0.000 0.309 28 F C -1.394 174.357 175.800 -0.081 0.000 1.103 28 F CA -0.596 57.422 58.000 0.030 0.000 0.954 28 F CB 4.488 43.444 39.000 -0.074 0.000 1.267 28 F HN -0.097 8.317 8.300 0.188 0.000 0.444 29 T N 4.580 119.132 114.554 -0.002 0.000 2.767 29 T HA 0.620 nan 4.350 nan 0.000 0.288 29 T C -0.580 173.968 174.700 -0.254 0.000 0.963 29 T CA 0.140 62.174 62.100 -0.110 0.000 1.019 29 T CB 0.029 68.810 68.868 -0.146 0.000 0.923 29 T HN 0.228 8.423 8.240 -0.076 0.000 0.468 30 V N 3.135 122.851 119.914 -0.331 0.000 2.876 30 V HA 0.587 nan 4.120 nan 0.000 0.312 30 V C -1.756 173.972 176.094 -0.610 0.000 1.085 30 V CA -2.286 59.715 62.300 -0.497 0.000 0.945 30 V CB 3.940 35.474 31.823 -0.482 0.000 1.017 30 V HN 0.999 8.892 8.190 -0.312 0.110 0.428 31 V N 1.839 121.455 119.914 -0.496 0.000 2.432 31 V HA 0.370 nan 4.120 nan 0.000 0.271 31 V C 0.201 176.135 176.094 -0.266 0.000 1.046 31 V CA -0.362 61.755 62.300 -0.305 0.000 0.945 31 V CB -0.886 30.812 31.823 -0.208 0.000 0.992 31 V HN 0.184 8.056 8.190 -0.530 0.000 0.471 32 F N 8.522 128.521 119.950 0.082 0.000 2.468 32 F HA -0.088 nan 4.527 nan 0.000 0.356 32 F C -0.371 175.472 175.800 0.071 0.000 1.167 32 F CA -0.799 57.231 58.000 0.051 0.000 1.135 32 F CB -0.443 38.591 39.000 0.056 0.000 1.197 32 F HN 0.664 8.787 8.300 -0.114 0.109 0.569 33 D N 5.669 126.184 120.400 0.191 0.000 2.477 33 D HA 0.156 nan 4.640 nan 0.000 0.239 33 D C 0.699 177.062 176.300 0.104 0.000 1.102 33 D CA -1.483 52.610 54.000 0.156 0.000 0.901 33 D CB 0.827 41.727 40.800 0.166 0.000 1.026 33 D HN -0.154 8.311 8.370 0.158 0.000 0.515 34 T N 0.953 115.548 114.554 0.069 0.000 3.227 34 T HA 0.108 nan 4.350 nan 0.000 0.257 34 T C 0.791 175.509 174.700 0.031 0.000 1.162 34 T CA 0.565 62.682 62.100 0.028 0.000 1.051 34 T CB -0.916 67.942 68.868 -0.017 0.000 0.953 34 T HN 0.406 8.685 8.240 0.066 0.000 0.535 35 G N 1.620 110.452 108.800 0.054 0.000 3.044 35 G HA2 0.133 nan 3.960 nan 0.000 0.223 35 G HA3 0.133 nan 3.960 nan 0.000 0.223 35 G C -1.079 173.854 174.900 0.055 0.000 1.123 35 G CA -0.369 44.759 45.100 0.047 0.000 0.765 35 G HN -0.246 8.179 8.290 0.077 -0.088 0.546 36 S N -0.942 114.800 115.700 0.069 0.000 2.704 36 S HA 0.369 nan 4.470 nan 0.000 0.296 36 S C -1.073 173.557 174.600 0.050 0.000 1.138 36 S CA -0.733 57.508 58.200 0.068 0.000 0.875 36 S CB 2.448 65.711 63.200 0.105 0.000 1.151 36 S HN -0.392 7.963 8.310 0.074 0.000 0.500 37 S N -0.516 115.208 115.700 0.039 0.000 2.952 37 S HA 0.210 nan 4.470 nan 0.000 0.251 37 S C -1.429 173.180 174.600 0.015 0.000 1.021 37 S CA 0.143 58.358 58.200 0.024 0.000 1.067 37 S CB 0.457 63.666 63.200 0.015 0.000 1.002 37 S HN 0.173 8.508 8.310 0.040 0.000 0.574 38 N N 1.035 119.750 118.700 0.025 0.000 2.240 38 N HA 0.135 nan 4.740 nan 0.000 0.302 38 N C -1.690 173.842 175.510 0.036 0.000 1.106 38 N CA -0.199 52.859 53.050 0.013 0.000 0.778 38 N CB 1.730 40.208 38.487 -0.015 0.000 1.431 38 N HN -0.379 8.028 8.380 0.046 0.000 0.479 39 L N 1.378 122.600 121.223 -0.002 0.000 2.331 39 L HA 0.456 nan 4.340 nan 0.000 0.275 39 L C -1.407 175.467 176.870 0.007 0.000 1.022 39 L CA -0.597 54.207 54.840 -0.061 0.000 0.812 39 L CB 1.274 43.274 42.059 -0.098 0.000 1.257 39 L HN 0.128 8.345 8.230 -0.021 0.000 0.435 40 W N 1.555 122.697 121.300 -0.263 0.000 3.645 40 W HA 0.222 nan 4.660 nan 0.000 0.285 40 W C -2.511 173.817 176.519 -0.319 0.000 1.266 40 W CA -0.697 56.475 57.345 -0.289 0.000 1.212 40 W CB 0.425 29.717 29.460 -0.279 0.000 1.306 40 W HN -0.289 7.629 8.180 -0.435 0.000 0.552 41 V N -3.273 116.544 119.914 -0.162 0.000 3.158 41 V HA 0.467 nan 4.120 nan 0.000 0.311 41 V C -2.657 173.447 176.094 0.017 0.000 1.181 41 V CA -3.499 58.575 62.300 -0.377 0.000 1.054 41 V CB 0.899 32.176 31.823 -0.910 0.000 1.085 41 V HN 0.096 8.256 8.190 -0.051 0.000 0.446 42 P HA 0.261 nan 4.420 nan 0.000 0.274 42 P C -1.348 176.043 177.300 0.152 0.000 1.256 42 P CA -0.835 62.379 63.100 0.190 0.000 0.795 42 P CB 1.200 33.033 31.700 0.223 0.000 1.038 43 S N -1.669 114.114 115.700 0.138 0.000 2.532 43 S HA 0.293 nan 4.470 nan 0.000 0.301 43 S C 0.147 174.774 174.600 0.044 0.000 1.083 43 S CA -2.334 55.922 58.200 0.095 0.000 1.025 43 S CB 2.117 65.344 63.200 0.044 0.000 1.056 43 S HN -0.321 8.076 8.310 0.145 0.000 0.494 44 I N 3.689 124.208 120.570 -0.085 0.000 2.423 44 I HA -0.287 nan 4.170 nan 0.000 0.254 44 I C 0.713 176.759 176.117 -0.118 0.000 1.151 44 I CA 1.378 62.592 61.300 -0.143 0.000 1.421 44 I CB 0.685 38.514 38.000 -0.286 0.000 1.079 44 I HN 0.468 8.507 8.210 -0.124 0.096 0.431 45 H N 0.575 119.692 119.070 0.079 0.000 3.220 45 H HA -0.035 nan 4.556 nan 0.000 0.225 45 H C -0.947 174.433 175.328 0.086 0.000 1.869 45 H CA -0.552 55.550 56.048 0.090 0.000 1.428 45 H CB -2.209 27.635 29.762 0.138 0.000 1.792 45 H HN -0.614 7.494 8.280 -0.208 0.047 0.595 46 c N 1.461 120.159 118.600 0.164 0.000 2.648 46 c HA -0.044 nan 4.570 nan 0.000 0.419 46 c C 1.087 175.247 174.090 0.118 0.000 1.352 46 c CA 0.817 57.224 56.329 0.131 0.000 1.816 46 c CB 0.426 43.007 42.510 0.118 0.000 2.598 46 c HN 0.184 8.430 8.230 0.132 0.064 0.598 47 K N 3.814 124.269 120.400 0.092 0.000 2.487 47 K HA -0.117 nan 4.320 nan 0.000 0.192 47 K C -1.765 174.868 176.600 0.054 0.000 1.027 47 K CA 0.935 57.262 56.287 0.067 0.000 1.054 47 K CB 0.360 32.887 32.500 0.045 0.000 0.824 47 K HN 0.481 8.783 8.250 0.087 0.000 0.510 48 L N -2.485 118.775 121.223 0.062 0.000 2.592 48 L HA 0.189 nan 4.340 nan 0.000 0.258 48 L C -1.192 175.719 176.870 0.068 0.000 0.926 48 L CA -0.897 53.975 54.840 0.053 0.000 0.885 48 L CB 2.891 44.974 42.059 0.039 0.000 1.380 48 L HN -0.695 7.507 8.230 0.076 0.074 0.415 49 L N 4.854 126.117 121.223 0.066 0.000 2.423 49 L HA 0.253 nan 4.340 nan 0.000 0.249 49 L C -0.889 176.024 176.870 0.070 0.000 1.276 49 L CA -0.647 54.246 54.840 0.089 0.000 1.199 49 L CB -0.939 41.175 42.059 0.092 0.000 1.407 49 L HN 0.156 8.418 8.230 0.052 0.000 0.410 50 D N 4.220 124.664 120.400 0.073 0.000 2.539 50 D HA 0.067 nan 4.640 nan 0.000 0.276 50 D C 1.223 177.568 176.300 0.075 0.000 1.206 50 D CA -1.222 52.807 54.000 0.049 0.000 1.081 50 D CB 1.416 42.240 40.800 0.039 0.000 1.142 50 D HN -0.439 7.933 8.370 0.084 0.049 0.595 51 I N -0.940 119.654 120.570 0.040 0.000 2.226 51 I HA -0.372 nan 4.170 nan 0.000 0.245 51 I C 1.685 177.817 176.117 0.027 0.000 1.100 51 I CA 3.048 64.380 61.300 0.054 0.000 1.374 51 I CB -0.274 37.729 38.000 0.005 0.000 1.057 51 I HN 0.039 8.259 8.210 0.016 0.000 0.413 52 A N -0.041 122.761 122.820 -0.029 0.000 1.986 52 A HA -0.259 nan 4.320 nan 0.000 0.220 52 A C 1.262 178.832 177.584 -0.023 0.000 1.171 52 A CA 2.648 54.607 52.037 -0.131 0.000 0.640 52 A CB -1.149 17.858 19.000 0.012 0.000 0.811 52 A HN 0.018 8.203 8.150 -0.000 -0.036 0.451 53 c N -2.721 115.938 118.600 0.097 0.000 2.492 53 c HA -0.054 nan 4.570 nan 0.000 0.279 53 c C 1.467 175.664 174.090 0.178 0.000 1.335 53 c CA 1.270 57.691 56.329 0.153 0.000 1.734 53 c CB -0.618 41.984 42.510 0.153 0.000 2.027 53 c HN -0.344 8.035 8.230 0.099 -0.090 0.496 54 W N 1.934 123.235 121.300 0.002 0.000 2.352 54 W HA -0.325 nan 4.660 nan 0.000 0.322 54 W C 1.994 178.522 176.519 0.016 0.000 1.208 54 W CA 3.202 60.550 57.345 0.005 0.000 1.286 54 W CB 0.214 29.667 29.460 -0.012 0.000 1.167 54 W HN -0.220 8.057 8.180 0.305 0.086 0.469 55 I N -7.483 113.096 120.570 0.016 0.000 2.716 55 I HA -0.059 nan 4.170 nan 0.000 0.259 55 I C 0.036 176.146 176.117 -0.012 0.000 1.172 55 I CA 0.690 61.929 61.300 -0.103 0.000 1.478 55 I CB -1.042 36.971 38.000 0.022 0.000 1.104 55 I HN -0.765 7.561 8.210 0.193 0.000 0.439 56 H N 0.922 119.969 119.070 -0.039 0.000 2.771 56 H HA -0.087 nan 4.556 nan 0.000 0.364 56 H C -1.203 174.144 175.328 0.030 0.000 1.133 56 H CA -0.501 55.516 56.048 -0.052 0.000 1.423 56 H CB 0.824 30.592 29.762 0.009 0.000 1.425 56 H HN -0.608 7.692 8.280 0.034 0.000 0.606 57 H N -0.081 119.039 119.070 0.084 0.000 2.597 57 H HA 0.053 nan 4.556 nan 0.000 0.370 57 H C -0.825 174.605 175.328 0.169 0.000 1.281 57 H CA -0.249 55.799 56.048 0.001 0.000 1.422 57 H CB 1.084 30.746 29.762 -0.166 0.000 1.524 57 H HN 0.107 8.349 8.280 -0.065 0.000 0.607 58 K N -1.550 119.040 120.400 0.316 0.000 2.502 58 K HA 0.183 nan 4.320 nan 0.000 0.257 58 K C -1.756 175.117 176.600 0.455 0.000 0.938 58 K CA -1.341 55.161 56.287 0.358 0.000 0.819 58 K CB 3.698 36.292 32.500 0.156 0.000 1.333 58 K HN 0.020 8.358 8.250 0.146 0.000 0.434 59 Y N 3.435 123.910 120.300 0.291 0.000 2.336 59 Y HA -0.076 nan 4.550 nan 0.000 0.335 59 Y C -1.829 174.083 175.900 0.020 0.000 1.046 59 Y CA -0.580 57.661 58.100 0.234 0.000 1.198 59 Y CB 1.304 39.774 38.460 0.017 0.000 1.182 59 Y HN 0.619 9.009 8.280 0.389 0.124 0.502 60 N N 7.666 126.016 118.700 -0.583 0.000 2.524 60 N HA 0.353 nan 4.740 nan 0.000 0.261 60 N C -0.015 174.968 175.510 -0.877 0.000 0.998 60 N CA -1.879 50.806 53.050 -0.608 0.000 0.915 60 N CB 0.906 39.206 38.487 -0.311 0.000 1.187 60 N HN 0.450 9.008 8.380 -0.377 -0.405 0.507 61 S N 4.945 120.048 115.700 -0.994 0.000 2.453 61 S HA -0.131 nan 4.470 nan 0.000 0.231 61 S C 1.286 175.678 174.600 -0.346 0.000 1.005 61 S CA 2.501 60.195 58.200 -0.843 0.000 0.949 61 S CB 0.063 62.526 63.200 -1.230 0.000 0.774 61 S HN 0.679 8.493 8.310 -0.826 0.000 0.510 62 D N 2.707 122.966 120.400 -0.236 0.000 2.263 62 D HA -0.149 nan 4.640 nan 0.000 0.208 62 D C 0.923 177.188 176.300 -0.059 0.000 0.971 62 D CA 2.366 56.315 54.000 -0.085 0.000 0.867 62 D CB -0.264 40.500 40.800 -0.059 0.000 0.929 62 D HN -0.316 8.077 8.370 -0.282 -0.192 0.492 63 K N -2.341 117.996 120.400 -0.105 0.000 2.596 63 K HA 0.142 nan 4.320 nan 0.000 0.211 63 K C -1.070 175.528 176.600 -0.004 0.000 1.046 63 K CA -1.066 55.188 56.287 -0.055 0.000 1.202 63 K CB -0.304 32.149 32.500 -0.078 0.000 0.925 63 K HN -0.702 7.396 8.250 -0.188 0.039 0.486 64 S N -1.059 114.664 115.700 0.038 0.000 2.594 64 S HA 0.184 nan 4.470 nan 0.000 0.296 64 S C 0.691 175.377 174.600 0.144 0.000 1.124 64 S CA -1.781 56.490 58.200 0.118 0.000 1.011 64 S CB 1.198 64.523 63.200 0.208 0.000 1.016 64 S HN -0.498 7.748 8.310 0.027 0.081 0.485 65 S N 9.513 125.279 115.700 0.111 0.000 2.368 65 S HA -0.198 nan 4.470 nan 0.000 0.225 65 S C 1.038 175.704 174.600 0.111 0.000 1.030 65 S CA 3.142 61.398 58.200 0.094 0.000 0.999 65 S CB 0.179 63.419 63.200 0.067 0.000 0.844 65 S HN 0.646 9.013 8.310 0.095 0.000 0.459 66 T N -3.818 110.814 114.554 0.129 0.000 3.129 66 T HA 0.014 nan 4.350 nan 0.000 0.251 66 T C -0.342 174.457 174.700 0.165 0.000 1.117 66 T CA -0.866 61.306 62.100 0.121 0.000 1.034 66 T CB -0.176 68.756 68.868 0.106 0.000 0.968 66 T HN -0.353 7.967 8.240 0.134 0.000 0.526 67 Y N 2.951 123.321 120.300 0.116 0.000 2.511 67 Y HA -0.244 nan 4.550 nan 0.000 0.332 67 Y C -0.993 174.977 175.900 0.117 0.000 1.177 67 Y CA 0.635 58.827 58.100 0.153 0.000 1.422 67 Y CB 0.917 39.496 38.460 0.198 0.000 1.271 67 Y HN -0.873 7.541 8.280 0.325 0.060 0.550 68 V N 9.059 128.524 119.914 -0.749 0.000 2.483 68 V HA 0.199 nan 4.120 nan 0.000 0.297 68 V C -1.276 174.291 176.094 -0.878 0.000 1.027 68 V CA -1.803 60.100 62.300 -0.661 0.000 0.855 68 V CB 2.232 33.910 31.823 -0.241 0.000 0.995 68 V HN 0.686 8.492 8.190 -0.454 0.112 0.424 69 K N 7.771 127.731 120.400 -0.734 0.000 2.414 69 K HA -0.141 nan 4.320 nan 0.000 0.272 69 K C -1.065 175.501 176.600 -0.056 0.000 0.993 69 K CA 1.326 57.456 56.287 -0.261 0.000 0.964 69 K CB 0.290 32.759 32.500 -0.051 0.000 0.925 69 K HN 0.264 8.168 8.250 -0.576 0.000 0.487 70 N N 4.954 123.711 118.700 0.094 0.000 2.802 70 N HA 0.096 nan 4.740 nan 0.000 0.254 70 N C 0.828 176.397 175.510 0.098 0.000 1.012 70 N CA 0.045 53.152 53.050 0.094 0.000 0.986 70 N CB 1.966 40.533 38.487 0.134 0.000 1.711 70 N HN 0.354 8.859 8.380 0.210 0.000 0.581 71 G N 1.528 110.416 108.800 0.148 0.000 2.234 71 G HA2 -0.367 nan 3.960 nan 0.000 0.260 71 G HA3 -0.367 nan 3.960 nan 0.000 0.260 71 G C -0.390 174.566 174.900 0.094 0.000 0.987 71 G CA 0.677 45.800 45.100 0.040 0.000 0.625 71 G HN -0.423 8.029 8.290 0.270 0.000 0.532 72 T N 4.241 118.880 114.554 0.142 0.000 2.908 72 T HA -0.140 nan 4.350 nan 0.000 0.301 72 T C -0.859 173.959 174.700 0.197 0.000 1.019 72 T CA 1.713 63.897 62.100 0.139 0.000 1.152 72 T CB 0.550 69.500 68.868 0.136 0.000 0.966 72 T HN -0.267 8.283 8.240 0.146 -0.223 0.540 73 S N 5.431 121.208 115.700 0.130 0.000 2.585 73 S HA 0.704 nan 4.470 nan 0.000 0.277 73 S C -1.318 173.357 174.600 0.125 0.000 1.241 73 S CA -0.011 58.236 58.200 0.078 0.000 1.041 73 S CB 0.945 64.145 63.200 0.001 0.000 0.987 73 S HN 0.233 8.598 8.310 0.093 0.000 0.512 74 F N 1.438 121.423 119.950 0.058 0.000 2.620 74 F HA 0.454 nan 4.527 nan 0.000 0.320 74 F C -2.225 173.588 175.800 0.021 0.000 1.069 74 F CA -1.902 56.114 58.000 0.027 0.000 0.953 74 F CB 3.335 42.335 39.000 -0.001 0.000 1.322 74 F HN -0.040 7.968 8.300 -0.487 0.000 0.479 75 D N 1.058 121.574 120.400 0.192 0.000 2.312 75 D HA 0.150 nan 4.640 nan 0.000 0.229 75 D C -1.341 175.111 176.300 0.253 0.000 1.337 75 D CA 0.231 54.306 54.000 0.126 0.000 0.964 75 D CB 1.027 41.871 40.800 0.073 0.000 1.456 75 D HN 0.104 8.655 8.370 0.301 0.000 0.547 76 I N 4.910 125.653 120.570 0.288 0.000 2.328 76 I HA 0.310 nan 4.170 nan 0.000 0.287 76 I C -0.859 175.440 176.117 0.303 0.000 1.012 76 I CA -1.802 59.653 61.300 0.259 0.000 1.195 76 I CB -0.026 38.081 38.000 0.179 0.000 1.350 76 I HN 0.431 8.829 8.210 0.314 0.000 0.464 77 H N 9.112 128.242 119.070 0.101 0.000 2.546 77 H HA 0.307 nan 4.556 nan 0.000 0.365 77 H C -0.456 174.919 175.328 0.079 0.000 1.220 77 H CA 0.357 56.395 56.048 -0.017 0.000 1.386 77 H CB 1.381 31.105 29.762 -0.064 0.000 1.510 77 H HN 0.497 9.001 8.280 0.374 0.000 0.591 78 Y N -4.153 116.215 120.300 0.113 0.000 3.075 78 Y HA 0.180 nan 4.550 nan 0.000 0.270 78 Y C -0.730 175.207 175.900 0.061 0.000 1.071 78 Y CA -0.882 57.265 58.100 0.079 0.000 1.269 78 Y CB -0.154 38.344 38.460 0.063 0.000 1.291 78 Y HN 0.507 8.408 8.280 -0.632 0.000 0.613 79 G N 2.218 110.915 108.800 -0.173 0.000 4.890 79 G HA2 -0.475 nan 3.960 nan 0.000 0.221 79 G HA3 -0.475 nan 3.960 nan 0.000 0.221 79 G C 0.382 175.172 174.900 -0.184 0.000 1.472 79 G CA 0.806 45.849 45.100 -0.095 0.000 0.962 79 G HN -0.108 8.072 8.290 -0.184 0.000 0.671 80 S N 2.923 118.551 115.700 -0.120 0.000 2.402 80 S HA -0.247 nan 4.470 nan 0.000 0.233 80 S C 0.432 174.892 174.600 -0.233 0.000 1.030 80 S CA 1.402 59.584 58.200 -0.031 0.000 1.003 80 S CB 0.400 63.791 63.200 0.319 0.000 0.813 80 S HN -0.066 8.252 8.310 0.076 0.038 0.477 81 G N -2.399 105.960 108.800 -0.735 0.000 2.593 81 G HA2 0.011 nan 3.960 nan 0.000 0.103 81 G HA3 0.011 nan 3.960 nan 0.000 0.103 81 G C -2.690 171.566 174.900 -1.073 0.000 1.103 81 G CA 0.218 44.940 45.100 -0.629 0.000 1.109 81 G HN -0.447 7.026 8.290 -1.323 0.023 0.516 82 S N -0.468 114.847 115.700 -0.642 0.000 2.596 82 S HA 0.721 nan 4.470 nan 0.000 0.270 82 S C -1.810 172.838 174.600 0.080 0.000 1.155 82 S CA -1.164 56.811 58.200 -0.376 0.000 0.827 82 S CB 3.306 66.044 63.200 -0.769 0.000 1.130 82 S HN -0.097 8.010 8.310 -0.340 0.000 0.467 83 L N 1.888 123.198 121.223 0.144 0.000 2.342 83 L HA 0.473 nan 4.340 nan 0.000 0.276 83 L C -1.893 175.014 176.870 0.062 0.000 0.997 83 L CA -0.748 54.104 54.840 0.021 0.000 0.838 83 L CB 2.935 44.882 42.059 -0.188 0.000 1.224 83 L HN 0.398 8.734 8.230 0.176 0.000 0.416 84 S N 4.924 120.567 115.700 -0.095 0.000 2.704 84 S HA 0.678 nan 4.470 nan 0.000 0.305 84 S C -0.746 173.456 174.600 -0.663 0.000 1.107 84 S CA -1.363 56.600 58.200 -0.394 0.000 0.993 84 S CB 2.591 65.650 63.200 -0.235 0.000 1.110 84 S HN 0.392 8.651 8.310 -0.086 0.000 0.534 85 G N 0.616 108.773 108.800 -1.071 0.000 2.373 85 G HA2 0.019 nan 3.960 nan 0.000 0.250 85 G HA3 0.019 nan 3.960 nan 0.000 0.250 85 G C -3.186 171.345 174.900 -0.614 0.000 1.304 85 G CA 0.858 45.535 45.100 -0.706 0.000 0.948 85 G HN -0.332 7.318 8.290 -1.067 0.000 0.474 86 Y N -4.016 116.233 120.300 -0.085 0.000 2.581 86 Y HA 0.750 nan 4.550 nan 0.000 0.337 86 Y C -2.081 174.035 175.900 0.361 0.000 1.108 86 Y CA -2.648 55.526 58.100 0.123 0.000 1.033 86 Y CB 2.803 41.307 38.460 0.074 0.000 1.318 86 Y HN -0.069 8.028 8.280 -0.305 0.000 0.459 87 L N 0.346 121.881 121.223 0.519 0.000 2.453 87 L HA 0.216 nan 4.340 nan 0.000 0.261 87 L C -0.054 177.065 176.870 0.414 0.000 1.179 87 L CA 0.530 55.581 54.840 0.353 0.000 0.813 87 L CB 0.943 43.151 42.059 0.248 0.000 1.110 87 L HN 0.614 9.139 8.230 0.491 0.000 0.466 88 S N -1.533 114.349 115.700 0.304 0.000 2.547 88 S HA 0.463 nan 4.470 nan 0.000 0.270 88 S C -1.907 172.843 174.600 0.250 0.000 1.150 88 S CA -0.690 57.762 58.200 0.421 0.000 0.850 88 S CB 3.068 66.633 63.200 0.609 0.000 1.118 88 S HN -0.158 8.268 8.310 0.192 0.000 0.461 89 Q N 1.504 121.430 119.800 0.209 0.000 2.235 89 Q HA 0.260 nan 4.340 nan 0.000 0.256 89 Q C -1.737 174.363 176.000 0.168 0.000 0.951 89 Q CA -0.690 55.171 55.803 0.097 0.000 0.890 89 Q CB 2.734 31.473 28.738 0.002 0.000 1.279 89 Q HN 0.528 8.908 8.270 0.184 0.000 0.444 90 D N -0.818 119.648 120.400 0.110 0.000 2.808 90 D HA 0.139 nan 4.640 nan 0.000 0.294 90 D C -1.617 174.724 176.300 0.068 0.000 1.278 90 D CA -0.277 53.806 54.000 0.139 0.000 0.756 90 D CB 3.057 43.974 40.800 0.195 0.000 1.271 90 D HN 0.066 8.472 8.370 0.060 0.000 0.425 91 T N 2.903 117.505 114.554 0.080 0.000 2.743 91 T HA 0.241 nan 4.350 nan 0.000 0.293 91 T C -0.666 174.061 174.700 0.046 0.000 0.945 91 T CA 0.110 62.243 62.100 0.055 0.000 1.030 91 T CB 0.738 69.644 68.868 0.062 0.000 0.912 91 T HN 0.281 8.591 8.240 0.116 0.000 0.483 92 V N 7.027 126.956 119.914 0.026 0.000 2.333 92 V HA 0.285 nan 4.120 nan 0.000 0.274 92 V C -0.733 175.383 176.094 0.036 0.000 1.028 92 V CA -1.080 61.233 62.300 0.023 0.000 0.851 92 V CB 0.072 31.892 31.823 -0.004 0.000 1.000 92 V HN 0.458 8.660 8.190 0.021 0.000 0.456 93 S N 8.890 124.621 115.700 0.052 0.000 2.508 93 S HA 0.265 nan 4.470 nan 0.000 0.284 93 S C -1.762 172.871 174.600 0.056 0.000 1.192 93 S CA -0.614 57.615 58.200 0.048 0.000 1.070 93 S CB 1.198 64.428 63.200 0.051 0.000 1.004 93 S HN -0.116 8.130 8.310 0.065 0.103 0.493 94 V N 2.817 122.758 119.914 0.045 0.000 2.447 94 V HA 0.308 nan 4.120 nan 0.000 0.292 94 V C -1.448 174.665 176.094 0.033 0.000 1.021 94 V CA -2.615 59.717 62.300 0.053 0.000 0.850 94 V CB 1.403 33.255 31.823 0.048 0.000 1.005 94 V HN 0.461 8.671 8.190 0.033 0.000 0.426 95 P HA 0.430 nan 4.420 nan 0.000 0.306 95 P C -1.108 176.225 177.300 0.055 0.000 1.309 95 P CA -1.162 61.976 63.100 0.063 0.000 0.759 95 P CB 1.960 33.695 31.700 0.059 0.000 1.314 96 c N -1.956 116.681 118.600 0.061 0.000 2.432 96 c HA -0.306 nan 4.570 nan 0.000 0.277 96 c C 0.174 174.281 174.090 0.028 0.000 1.249 96 c CA 1.559 57.916 56.329 0.046 0.000 1.725 96 c CB -0.252 42.280 42.510 0.037 0.000 2.028 96 c HN 0.706 8.980 8.230 0.073 0.000 0.477 97 Q N 0.000 119.815 119.800 0.025 0.000 2.315 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 97 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 97 Q HN 0.000 8.290 8.270 0.032 -0.001 0.481