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 2qst_1_A DATA FIRST_RESID 0 DATA SEQUENCE AKLTIESTPF NVAEGKEVLL LVHNLPQHLF GYSWYKGERC DGNRQIIGYV DATA SEQUENCE IGTQQATPGP AYSGREIIYP NASLLIQNII QNDAGFYTLH VIKSDLVNEE DATA SEQUENCE ATGQFRVYPE L 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.606 177.584 0.037 0.000 1.274 0 A CA 0.000 52.054 52.037 0.029 0.000 0.836 0 A CB 0.000 19.014 19.000 0.023 0.000 0.831 1 K N 1.176 121.600 120.400 0.040 0.000 2.322 1 K HA 0.426 4.746 4.320 0.000 0.000 0.283 1 K C -0.739 175.898 176.600 0.061 0.000 1.042 1 K CA -0.402 55.913 56.287 0.046 0.000 0.958 1 K CB 0.646 33.172 32.500 0.044 0.000 0.984 1 K HN 0.415 nan 8.250 nan 0.000 0.473 2 L N 3.953 125.209 121.223 0.054 0.000 2.513 2 L HA 0.071 4.412 4.340 0.000 0.000 0.272 2 L C -0.797 176.116 176.870 0.071 0.000 1.187 2 L CA 1.299 56.173 54.840 0.056 0.000 0.895 2 L CB 0.613 42.690 42.059 0.031 0.000 1.147 2 L HN 0.617 nan 8.230 nan 0.000 0.483 3 T N 5.851 120.460 114.554 0.091 0.000 2.933 3 T HA 0.541 4.891 4.350 0.000 0.000 0.305 3 T C -0.530 174.210 174.700 0.067 0.000 1.092 3 T CA -0.439 61.729 62.100 0.114 0.000 1.008 3 T CB 1.211 70.184 68.868 0.175 0.000 1.102 3 T HN 0.390 nan 8.240 nan 0.000 0.469 4 I N 2.806 123.437 120.570 0.102 0.000 2.354 4 I HA 0.411 4.581 4.170 0.000 0.000 0.292 4 I C 0.181 176.367 176.117 0.116 0.000 0.989 4 I CA -0.724 60.635 61.300 0.099 0.000 1.188 4 I CB 1.442 39.592 38.000 0.250 0.000 1.342 4 I HN 0.721 nan 8.210 nan 0.000 0.457 5 E N 5.530 125.745 120.200 0.025 0.000 2.165 5 E HA 0.475 4.825 4.350 0.000 0.000 0.266 5 E C -0.736 175.919 176.600 0.091 0.000 0.889 5 E CA -0.791 55.684 56.400 0.125 0.000 0.756 5 E CB 1.560 31.379 29.700 0.198 0.000 1.131 5 E HN 0.584 nan 8.360 nan 0.000 0.411 6 S N 2.905 118.701 115.700 0.161 0.000 2.601 6 S HA 0.431 4.901 4.470 0.000 0.000 0.271 6 S C -0.047 174.596 174.600 0.072 0.000 1.305 6 S CA -0.555 57.686 58.200 0.069 0.000 1.022 6 S CB 1.544 64.802 63.200 0.095 0.000 0.940 6 S HN 0.567 nan 8.310 nan 0.000 0.525 7 T N 3.349 117.877 114.554 -0.043 0.000 3.578 7 T HA 0.442 4.792 4.350 0.000 0.000 0.329 7 T C -3.035 171.611 174.700 -0.091 0.000 0.913 7 T CA -1.126 60.961 62.100 -0.021 0.000 1.029 7 T CB 1.066 69.928 68.868 -0.010 0.000 1.045 7 T HN 0.643 nan 8.240 nan 0.000 0.460 8 P HA 0.249 nan 4.420 nan 0.000 0.274 8 P C 0.582 177.942 177.300 0.100 0.000 1.237 8 P CA -0.576 62.551 63.100 0.045 0.000 0.793 8 P CB 0.814 32.551 31.700 0.062 0.000 0.977 9 F N 1.660 121.637 119.950 0.045 0.000 2.293 9 F HA -0.047 4.480 4.527 0.000 0.000 0.300 9 F C 0.319 176.212 175.800 0.155 0.000 1.086 9 F CA 0.955 59.014 58.000 0.099 0.000 1.375 9 F CB -0.022 39.026 39.000 0.080 0.000 1.045 9 F HN 0.293 nan 8.300 nan 0.000 0.516 10 N N 0.031 118.901 118.700 0.284 0.000 2.518 10 N HA 0.361 5.101 4.740 0.000 0.000 0.254 10 N C -1.558 174.153 175.510 0.335 0.000 0.979 10 N CA -0.315 52.924 53.050 0.315 0.000 0.930 10 N CB 1.952 40.633 38.487 0.324 0.000 1.152 10 N HN -0.239 nan 8.380 nan 0.000 0.505 11 V N 1.534 121.550 119.914 0.170 0.000 2.394 11 V HA 0.638 4.758 4.120 0.000 0.000 0.282 11 V C 0.497 176.333 176.094 -0.430 0.000 1.031 11 V CA -1.033 61.223 62.300 -0.072 0.000 0.881 11 V CB 1.187 32.922 31.823 -0.147 0.000 0.982 11 V HN 0.695 nan 8.190 nan 0.000 0.451 12 A N 3.972 126.384 122.820 -0.680 0.000 2.425 12 A HA 0.328 4.648 4.320 0.000 0.000 0.249 12 A C 0.469 177.769 177.584 -0.473 0.000 1.084 12 A CA -0.366 51.061 52.037 -1.016 0.000 0.781 12 A CB -0.084 18.572 19.000 -0.573 0.000 1.019 12 A HN 0.891 nan 8.150 nan 0.000 0.490 13 E N 0.568 120.536 120.200 -0.387 0.000 2.765 13 E HA 0.207 4.557 4.350 0.000 0.000 0.256 13 E C 1.239 177.752 176.600 -0.146 0.000 0.935 13 E CA 1.186 57.470 56.400 -0.192 0.000 0.954 13 E CB 0.047 29.669 29.700 -0.130 0.000 0.908 13 E HN 1.301 nan 8.360 nan 0.000 0.500 14 G N 2.682 111.414 108.800 -0.113 0.000 2.268 14 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 14 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 14 G C 0.485 175.325 174.900 -0.099 0.000 1.010 14 G CA 0.253 45.298 45.100 -0.091 0.000 0.618 14 G HN 0.369 nan 8.290 nan 0.000 0.516 15 K N 0.944 121.269 120.400 -0.125 0.000 2.731 15 K HA 0.609 4.929 4.320 0.000 0.000 0.284 15 K C 0.649 177.160 176.600 -0.148 0.000 1.027 15 K CA 0.141 56.353 56.287 -0.125 0.000 1.040 15 K CB 0.311 32.732 32.500 -0.131 0.000 1.334 15 K HN 0.639 nan 8.250 nan 0.000 0.498 16 E N -0.082 120.018 120.200 -0.166 0.000 2.367 16 E HA 0.343 4.693 4.350 0.000 0.000 0.273 16 E C -1.338 175.086 176.600 -0.292 0.000 0.903 16 E CA -0.902 55.368 56.400 -0.216 0.000 0.764 16 E CB 1.815 31.411 29.700 -0.172 0.000 1.252 16 E HN 0.125 nan 8.360 nan 0.000 0.446 17 V N 2.623 122.272 119.914 -0.442 0.000 2.630 17 V HA 0.531 4.651 4.120 0.000 0.000 0.305 17 V C -1.070 174.755 176.094 -0.450 0.000 1.046 17 V CA -0.895 61.068 62.300 -0.561 0.000 0.934 17 V CB 1.534 32.673 31.823 -1.140 0.000 1.003 17 V HN 0.664 nan 8.190 nan 0.000 0.451 18 L N 6.448 127.455 121.223 -0.360 0.000 2.349 18 L HA 0.599 4.939 4.340 0.000 0.000 0.278 18 L C -1.047 175.657 176.870 -0.277 0.000 0.996 18 L CA -0.038 54.619 54.840 -0.305 0.000 0.825 18 L CB 1.614 43.524 42.059 -0.249 0.000 1.243 18 L HN 0.600 nan 8.230 nan 0.000 0.412 19 L N 6.622 127.668 121.223 -0.295 0.000 2.288 19 L HA 0.392 4.732 4.340 0.000 0.000 0.283 19 L C -0.453 176.344 176.870 -0.121 0.000 1.072 19 L CA -0.339 54.386 54.840 -0.191 0.000 0.862 19 L CB 0.546 42.445 42.059 -0.267 0.000 1.245 19 L HN 0.541 nan 8.230 nan 0.000 0.432 20 L N 3.733 124.875 121.223 -0.135 0.000 2.380 20 L HA 0.320 4.660 4.340 0.000 0.000 0.273 20 L C -0.056 176.629 176.870 -0.308 0.000 1.138 20 L CA -0.364 54.348 54.840 -0.214 0.000 0.832 20 L CB 1.283 43.204 42.059 -0.230 0.000 1.124 20 L HN 0.244 nan 8.230 nan 0.000 0.454 21 V N 2.651 122.407 119.914 -0.263 0.000 2.417 21 V HA 0.391 4.511 4.120 0.000 0.000 0.291 21 V C -0.327 175.628 176.094 -0.232 0.000 1.024 21 V CA -0.736 61.437 62.300 -0.212 0.000 0.861 21 V CB 1.172 32.949 31.823 -0.076 0.000 0.985 21 V HN 0.556 nan 8.190 nan 0.000 0.436 22 H N 3.327 122.417 119.070 0.032 0.000 2.524 22 H HA 0.401 4.957 4.556 0.000 0.000 0.353 22 H C 0.315 175.657 175.328 0.022 0.000 1.136 22 H CA -1.053 55.010 56.048 0.024 0.000 1.193 22 H CB 1.164 30.943 29.762 0.028 0.000 1.558 22 H HN 0.839 nan 8.280 nan 0.000 0.515 23 N N 0.375 119.168 118.700 0.155 0.000 2.746 23 N HA -0.209 4.531 4.740 0.000 0.000 0.250 23 N C -0.690 174.862 175.510 0.069 0.000 1.055 23 N CA -0.226 52.878 53.050 0.091 0.000 0.699 23 N CB -1.049 37.486 38.487 0.080 0.000 0.919 23 N HN 0.225 nan 8.380 nan 0.000 0.548 24 L N 0.778 122.041 121.223 0.066 0.000 2.615 24 L HA 0.110 4.450 4.340 0.000 0.000 0.284 24 L C -0.889 176.019 176.870 0.063 0.000 1.237 24 L CA -0.750 54.132 54.840 0.070 0.000 0.905 24 L CB -0.357 41.758 42.059 0.093 0.000 1.149 24 L HN 0.304 nan 8.230 nan 0.000 0.499 25 P HA 0.134 nan 4.420 nan 0.000 0.277 25 P C -0.662 176.658 177.300 0.034 0.000 1.276 25 P CA -0.615 62.514 63.100 0.047 0.000 0.788 25 P CB 0.672 32.405 31.700 0.054 0.000 1.114 26 Q N -1.651 118.145 119.800 -0.007 0.000 2.222 26 Q HA 0.169 4.510 4.340 0.000 0.000 0.211 26 Q C -0.279 175.690 176.000 -0.051 0.000 1.013 26 Q CA -0.557 55.168 55.803 -0.130 0.000 0.993 26 Q CB -0.036 28.496 28.738 -0.343 0.000 1.151 26 Q HN 0.525 nan 8.270 nan 0.000 0.544 27 H N -1.411 117.688 119.070 0.049 0.000 2.692 27 H HA -0.181 4.375 4.556 0.000 0.000 0.316 27 H C -0.862 174.505 175.328 0.065 0.000 1.176 27 H CA -0.245 55.832 56.048 0.048 0.000 1.142 27 H CB -2.023 27.758 29.762 0.031 0.000 1.475 27 H HN 0.291 nan 8.280 nan 0.000 0.423 28 L N -1.078 120.230 121.223 0.142 0.000 2.468 28 L HA 0.242 4.582 4.340 0.000 0.000 0.254 28 L C 1.303 178.274 176.870 0.168 0.000 1.171 28 L CA -0.051 54.867 54.840 0.131 0.000 0.809 28 L CB 0.243 42.359 42.059 0.096 0.000 1.155 28 L HN 0.204 nan 8.230 nan 0.000 0.473 29 F N -1.046 118.859 119.950 -0.076 0.000 2.411 29 F HA 0.553 5.080 4.527 -0.000 0.000 0.286 29 F C 0.544 176.224 175.800 -0.199 0.000 0.858 29 F CA 0.568 58.507 58.000 -0.102 0.000 1.080 29 F CB 0.797 39.760 39.000 -0.062 0.000 0.961 29 F HN 0.440 nan 8.300 nan 0.000 0.742 30 G N -0.902 107.733 108.800 -0.276 0.000 2.428 30 G HA2 0.395 4.355 3.960 0.000 0.000 0.304 30 G HA3 0.395 4.355 3.960 0.000 0.000 0.304 30 G C -2.300 172.388 174.900 -0.353 0.000 1.303 30 G CA -0.690 44.098 45.100 -0.520 0.000 0.825 30 G HN 0.036 nan 8.290 nan 0.000 0.484 31 Y N -0.628 119.755 120.300 0.137 0.000 2.512 31 Y HA 0.723 5.273 4.550 0.001 0.000 0.348 31 Y C 0.143 176.080 175.900 0.062 0.000 0.990 31 Y CA -0.993 57.152 58.100 0.076 0.000 1.033 31 Y CB 2.877 41.379 38.460 0.069 0.000 1.259 31 Y HN 0.442 nan 8.280 nan 0.000 0.461 32 S N 1.642 117.431 115.700 0.149 0.000 2.605 32 S HA 0.346 4.816 4.470 0.000 0.000 0.308 32 S C -1.702 172.783 174.600 -0.191 0.000 1.113 32 S CA -0.751 57.447 58.200 -0.003 0.000 1.049 32 S CB 0.578 63.803 63.200 0.043 0.000 1.001 32 S HN 0.603 nan 8.310 nan 0.000 0.480 33 W N 3.291 124.459 121.300 -0.221 0.000 2.417 33 W HA 0.551 5.211 4.660 0.000 0.000 0.315 33 W C -1.180 175.183 176.519 -0.260 0.000 1.045 33 W CA -0.587 56.697 57.345 -0.102 0.000 1.221 33 W CB 0.978 30.458 29.460 0.033 0.000 1.309 33 W HN 0.593 nan 8.180 nan 0.000 0.453 34 Y N 2.599 123.176 120.300 0.461 0.000 2.364 34 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 34 Y C 0.310 176.366 175.900 0.260 0.000 0.975 34 Y CA -1.556 56.713 58.100 0.281 0.000 1.089 34 Y CB 1.379 39.917 38.460 0.129 0.000 1.192 34 Y HN 0.202 nan 8.280 nan 0.000 0.454 35 K N 2.530 123.079 120.400 0.247 0.000 2.412 35 K HA 0.452 4.772 4.320 0.000 0.000 0.284 35 K C 0.442 176.992 176.600 -0.083 0.000 1.046 35 K CA 0.981 57.178 56.287 -0.150 0.000 0.999 35 K CB -0.167 32.236 32.500 -0.163 0.000 0.941 35 K HN 0.993 nan 8.250 nan 0.000 0.474 36 G N 3.085 111.791 108.800 -0.157 0.000 2.352 36 G HA2 -0.152 3.809 3.960 0.000 0.000 0.324 36 G HA3 -0.152 3.809 3.960 0.000 0.000 0.324 36 G C -0.121 174.807 174.900 0.047 0.000 1.249 36 G CA -0.310 44.774 45.100 -0.026 0.000 1.053 36 G HN 0.632 nan 8.290 nan 0.000 0.492 37 E N -0.293 119.893 120.200 -0.024 0.000 2.453 37 E HA 0.137 4.487 4.350 0.000 0.000 0.211 37 E C 1.346 177.882 176.600 -0.106 0.000 0.897 37 E CA 0.300 56.645 56.400 -0.092 0.000 1.063 37 E CB 0.628 30.199 29.700 -0.215 0.000 1.080 37 E HN 0.611 nan 8.360 nan 0.000 0.512 38 R N -0.273 120.150 120.500 -0.128 0.000 2.943 38 R HA 0.377 4.718 4.340 0.000 0.000 0.246 38 R C 0.470 176.552 176.300 -0.364 0.000 1.201 38 R CA -0.503 55.477 56.100 -0.200 0.000 1.056 38 R CB 0.301 30.501 30.300 -0.166 0.000 1.243 38 R HN -0.058 nan 8.270 nan 0.000 0.498 39 C N -0.511 118.465 119.300 -0.540 0.000 2.377 39 C HA 0.159 4.619 4.460 0.000 0.000 0.341 39 C C 0.269 174.784 174.990 -0.792 0.000 1.304 39 C CA -0.845 57.531 59.018 -1.070 0.000 1.690 39 C CB -2.186 25.064 27.740 -0.817 0.000 1.808 39 C HN 0.661 nan 8.230 nan 0.000 0.592 40 D N 1.952 122.108 120.400 -0.406 0.000 2.433 40 D HA 0.126 4.766 4.640 0.000 0.000 0.274 40 D C 1.568 177.877 176.300 0.014 0.000 1.344 40 D CA 0.854 54.767 54.000 -0.146 0.000 0.989 40 D CB 0.497 41.257 40.800 -0.067 0.000 1.116 40 D HN 0.491 nan 8.370 nan 0.000 0.533 41 G N 4.257 113.091 108.800 0.057 0.000 2.485 41 G HA2 -0.315 3.645 3.960 0.000 0.000 0.221 41 G HA3 -0.315 3.645 3.960 0.000 0.000 0.221 41 G C 1.416 176.413 174.900 0.162 0.000 1.115 41 G CA 0.186 45.404 45.100 0.196 0.000 0.751 41 G HN 0.494 nan 8.290 nan 0.000 0.567 42 N N 0.561 119.322 118.700 0.101 0.000 2.494 42 N HA -0.023 4.717 4.740 0.000 0.000 0.182 42 N C 1.345 176.914 175.510 0.099 0.000 1.076 42 N CA 0.550 53.650 53.050 0.083 0.000 0.908 42 N CB 0.049 38.565 38.487 0.049 0.000 0.967 42 N HN 0.573 nan 8.380 nan 0.000 0.449 43 R N 0.433 121.014 120.500 0.135 0.000 2.748 43 R HA 0.256 4.596 4.340 0.000 0.000 0.395 43 R C -0.121 176.333 176.300 0.256 0.000 1.128 43 R CA -0.310 55.879 56.100 0.148 0.000 1.042 43 R CB 0.042 30.398 30.300 0.092 0.000 1.392 43 R HN 0.024 nan 8.270 nan 0.000 0.582 44 Q N 1.111 121.074 119.800 0.273 0.000 2.286 44 Q HA 0.225 4.565 4.340 0.000 0.000 0.257 44 Q C 0.362 176.437 176.000 0.125 0.000 0.941 44 Q CA -0.200 55.706 55.803 0.172 0.000 0.912 44 Q CB 1.136 29.913 28.738 0.066 0.000 1.192 44 Q HN 0.370 nan 8.270 nan 0.000 0.410 45 I N 3.857 124.503 120.570 0.126 0.000 2.339 45 I HA 0.120 4.290 4.170 0.000 0.000 0.245 45 I C 0.677 176.907 176.117 0.188 0.000 1.096 45 I CA 0.753 62.169 61.300 0.194 0.000 1.408 45 I CB 0.416 38.549 38.000 0.222 0.000 1.092 45 I HN 0.606 nan 8.210 nan 0.000 0.423 46 I N -1.350 119.295 120.570 0.125 0.000 2.836 46 I HA 0.481 4.651 4.170 0.000 0.000 0.298 46 I C -1.340 174.848 176.117 0.117 0.000 1.600 46 I CA -0.622 60.751 61.300 0.122 0.000 0.972 46 I CB 2.033 40.134 38.000 0.168 0.000 1.385 46 I HN -0.029 nan 8.210 nan 0.000 0.520 47 G N 3.255 112.125 108.800 0.117 0.000 2.667 47 G HA2 0.644 4.604 3.960 0.000 0.000 0.298 47 G HA3 0.644 4.604 3.960 0.000 0.000 0.298 47 G C -2.586 172.427 174.900 0.189 0.000 1.377 47 G CA -0.435 44.749 45.100 0.139 0.000 0.964 47 G HN 0.596 nan 8.290 nan 0.000 0.493 48 Y N 1.366 121.683 120.300 0.028 0.000 2.441 48 Y HA 0.535 5.085 4.550 0.001 0.000 0.334 48 Y C -1.064 174.722 175.900 -0.190 0.000 1.061 48 Y CA -0.876 57.209 58.100 -0.024 0.000 1.032 48 Y CB 2.164 40.695 38.460 0.118 0.000 1.266 48 Y HN 0.483 nan 8.280 nan 0.000 0.441 49 V N 8.291 127.780 119.914 -0.707 0.000 2.350 49 V HA 0.194 4.314 4.120 0.000 0.000 0.276 49 V C 1.135 176.691 176.094 -0.897 0.000 1.028 49 V CA -0.192 61.645 62.300 -0.772 0.000 0.860 49 V CB 0.893 32.322 31.823 -0.657 0.000 0.990 49 V HN 0.972 nan 8.190 nan 0.000 0.453 50 I N 3.531 123.702 120.570 -0.665 0.000 2.163 50 I HA -0.162 4.008 4.170 0.000 0.000 0.243 50 I C 2.521 178.456 176.117 -0.305 0.000 1.085 50 I CA 2.147 63.232 61.300 -0.358 0.000 1.347 50 I CB -0.392 37.474 38.000 -0.225 0.000 1.044 50 I HN 0.829 nan 8.210 nan 0.000 0.408 51 G N -0.076 108.523 108.800 -0.335 0.000 2.469 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 51 G C 1.489 176.273 174.900 -0.193 0.000 1.150 51 G CA 1.643 46.617 45.100 -0.210 0.000 0.763 51 G HN 0.482 nan 8.290 nan 0.000 0.561 52 T N -2.887 111.503 114.554 -0.274 0.000 3.174 52 T HA 0.325 4.675 4.350 0.000 0.000 0.269 52 T C 0.801 175.352 174.700 -0.249 0.000 1.017 52 T CA 0.374 62.346 62.100 -0.213 0.000 0.899 52 T CB 0.030 68.783 68.868 -0.191 0.000 1.077 52 T HN 0.436 nan 8.240 nan 0.000 0.552 53 Q N 0.663 120.253 119.800 -0.350 0.000 2.437 53 Q HA -0.173 4.167 4.340 0.000 0.000 0.274 53 Q C -0.567 175.210 176.000 -0.372 0.000 1.165 53 Q CA 0.508 56.100 55.803 -0.351 0.000 0.925 53 Q CB -1.090 27.622 28.738 -0.044 0.000 1.327 53 Q HN 0.570 nan 8.270 nan 0.000 0.505 54 Q N -0.218 119.279 119.800 -0.505 0.000 2.290 54 Q HA 0.639 4.979 4.340 0.000 0.000 0.259 54 Q C -0.589 175.262 176.000 -0.248 0.000 0.941 54 Q CA 0.018 55.650 55.803 -0.286 0.000 0.912 54 Q CB 1.878 30.487 28.738 -0.214 0.000 1.244 54 Q HN 0.353 nan 8.270 nan 0.000 0.441 55 A N 2.792 125.580 122.820 -0.054 0.000 2.285 55 A HA 0.618 4.938 4.320 0.000 0.000 0.310 55 A C -0.437 177.139 177.584 -0.014 0.000 1.266 55 A CA -0.559 51.523 52.037 0.075 0.000 0.832 55 A CB 0.595 19.720 19.000 0.207 0.000 1.163 55 A HN 0.570 nan 8.150 nan 0.000 0.499 56 T N 4.030 118.573 114.554 -0.018 0.000 2.771 56 T HA 0.609 4.960 4.350 0.000 0.000 0.281 56 T C -2.691 171.963 174.700 -0.077 0.000 0.982 56 T CA -1.484 60.581 62.100 -0.059 0.000 0.978 56 T CB 1.376 70.221 68.868 -0.039 0.000 0.930 56 T HN 0.517 nan 8.240 nan 0.000 0.447 57 P HA 0.342 nan 4.420 nan 0.000 0.269 57 P C 0.135 177.410 177.300 -0.042 0.000 1.215 57 P CA -0.070 62.899 63.100 -0.219 0.000 0.780 57 P CB 0.715 32.128 31.700 -0.478 0.000 0.898 58 G N 0.885 109.717 108.800 0.053 0.000 2.735 58 G HA2 0.471 4.431 3.960 0.000 0.000 0.301 58 G HA3 0.471 4.431 3.960 0.000 0.000 0.301 58 G C -2.085 172.887 174.900 0.119 0.000 1.279 58 G CA -1.607 43.541 45.100 0.080 0.000 1.019 58 G HN 0.141 nan 8.290 nan 0.000 0.497 59 P HA -0.144 nan 4.420 nan 0.000 0.216 59 P C 1.838 179.209 177.300 0.119 0.000 1.154 59 P CA 2.261 65.421 63.100 0.101 0.000 0.865 59 P CB 0.224 31.978 31.700 0.089 0.000 0.789 60 A N -2.584 120.316 122.820 0.133 0.000 2.169 60 A HA -0.067 4.253 4.320 0.000 0.000 0.212 60 A C 0.889 178.555 177.584 0.136 0.000 1.153 60 A CA -0.148 51.962 52.037 0.122 0.000 0.756 60 A CB -1.440 17.633 19.000 0.121 0.000 0.813 60 A HN 0.162 nan 8.150 nan 0.000 0.471 61 Y N 1.528 121.858 120.300 0.050 0.000 2.805 61 Y HA 0.094 4.644 4.550 0.001 0.000 0.337 61 Y C 1.240 177.157 175.900 0.029 0.000 1.252 61 Y CA 0.812 58.935 58.100 0.037 0.000 1.515 61 Y CB 0.688 39.165 38.460 0.028 0.000 1.305 61 Y HN 0.175 nan 8.280 nan 0.000 0.600 62 S N 1.865 117.148 115.700 -0.695 0.000 2.911 62 S HA 0.361 4.831 4.470 0.000 0.000 0.261 62 S C 0.849 175.148 174.600 -0.501 0.000 1.021 62 S CA 0.062 58.023 58.200 -0.398 0.000 1.222 62 S CB 0.096 63.171 63.200 -0.209 0.000 1.171 62 S HN 1.771 nan 8.310 nan 0.000 0.669 63 G N 2.027 110.203 108.800 -1.041 0.000 2.176 63 G HA2 -0.233 3.728 3.960 0.000 0.000 0.232 63 G HA3 -0.233 3.728 3.960 0.000 0.000 0.232 63 G C 0.790 175.506 174.900 -0.305 0.000 0.986 63 G CA 0.190 45.020 45.100 -0.450 0.000 0.643 63 G HN 0.525 nan 8.290 nan 0.000 0.522 64 R N 0.237 120.496 120.500 -0.402 0.000 2.419 64 R HA 0.182 4.522 4.340 0.000 0.000 0.235 64 R C -0.030 176.169 176.300 -0.168 0.000 0.899 64 R CA 0.209 56.182 56.100 -0.211 0.000 1.048 64 R CB 0.444 30.636 30.300 -0.179 0.000 1.182 64 R HN 0.537 nan 8.270 nan 0.000 0.544 65 E N 2.121 122.205 120.200 -0.192 0.000 2.227 65 E HA 0.311 4.661 4.350 0.000 0.000 0.282 65 E C -0.346 176.260 176.600 0.009 0.000 1.015 65 E CA -0.227 56.122 56.400 -0.085 0.000 0.823 65 E CB 1.883 31.553 29.700 -0.051 0.000 1.081 65 E HN 0.066 nan 8.360 nan 0.000 0.396 66 I N 2.869 123.395 120.570 -0.073 0.000 2.509 66 I HA 0.419 4.590 4.170 0.000 0.000 0.293 66 I C -0.123 175.849 176.117 -0.242 0.000 1.020 66 I CA -1.140 60.066 61.300 -0.156 0.000 1.088 66 I CB 1.930 39.805 38.000 -0.209 0.000 1.267 66 I HN 0.503 nan 8.210 nan 0.000 0.430 67 I N 5.132 125.509 120.570 -0.322 0.000 2.562 67 I HA 0.492 4.662 4.170 0.000 0.000 0.301 67 I C -1.447 174.344 176.117 -0.544 0.000 1.003 67 I CA -0.280 60.855 61.300 -0.275 0.000 1.127 67 I CB 1.440 39.368 38.000 -0.120 0.000 1.304 67 I HN 0.385 nan 8.210 nan 0.000 0.446 68 Y N 5.648 125.818 120.300 -0.216 0.000 2.524 68 Y HA 0.461 5.011 4.550 0.000 0.000 0.344 68 Y C -1.922 173.830 175.900 -0.246 0.000 1.012 68 Y CA -1.731 56.251 58.100 -0.197 0.000 1.068 68 Y CB 1.098 39.483 38.460 -0.124 0.000 1.249 68 Y HN 0.429 nan 8.280 nan 0.000 0.468 69 P HA -0.196 nan 4.420 nan 0.000 0.217 69 P C 0.465 177.877 177.300 0.187 0.000 1.148 69 P CA 1.801 64.944 63.100 0.072 0.000 0.828 69 P CB 0.148 31.936 31.700 0.146 0.000 0.783 70 N N -1.083 117.669 118.700 0.088 0.000 2.461 70 N HA 0.139 4.879 4.740 0.000 0.000 0.188 70 N C 0.901 176.294 175.510 -0.195 0.000 1.134 70 N CA 0.592 53.659 53.050 0.028 0.000 0.878 70 N CB -0.643 37.857 38.487 0.022 0.000 0.972 70 N HN 0.125 nan 8.380 nan 0.000 0.456 71 A N -1.535 121.023 122.820 -0.435 0.000 3.797 71 A HA -0.228 4.092 4.320 0.000 0.000 0.251 71 A C 0.764 178.353 177.584 0.008 0.000 0.963 71 A CA 0.748 52.374 52.037 -0.684 0.000 1.494 71 A CB -2.541 15.810 19.000 -1.082 0.000 0.978 71 A HN 0.356 nan 8.150 nan 0.000 0.821 72 S N -0.735 114.975 115.700 0.016 0.000 2.566 72 S HA 0.428 4.899 4.470 0.000 0.000 0.280 72 S C -0.131 174.518 174.600 0.083 0.000 1.343 72 S CA 0.994 59.220 58.200 0.043 0.000 1.036 72 S CB 1.158 64.282 63.200 -0.127 0.000 0.866 72 S HN 1.667 nan 8.310 nan 0.000 0.526 73 L N 3.172 124.297 121.223 -0.163 0.000 2.476 73 L HA 0.671 5.011 4.340 0.000 0.000 0.269 73 L C -1.110 175.571 176.870 -0.315 0.000 0.965 73 L CA -0.478 54.162 54.840 -0.332 0.000 0.845 73 L CB 1.425 42.835 42.059 -1.082 0.000 1.259 73 L HN 0.687 nan 8.230 nan 0.000 0.403 74 L N 5.388 126.552 121.223 -0.098 0.000 2.334 74 L HA 0.731 5.071 4.340 0.000 0.000 0.275 74 L C -1.220 175.523 176.870 -0.211 0.000 1.036 74 L CA -0.377 54.370 54.840 -0.154 0.000 0.807 74 L CB 1.400 43.467 42.059 0.014 0.000 1.231 74 L HN 0.708 nan 8.230 nan 0.000 0.438 75 I N 3.735 124.139 120.570 -0.277 0.000 2.499 75 I HA 0.341 4.512 4.170 0.000 0.000 0.288 75 I C -0.531 175.459 176.117 -0.211 0.000 1.048 75 I CA -0.530 60.624 61.300 -0.243 0.000 1.062 75 I CB 1.899 39.727 38.000 -0.286 0.000 1.238 75 I HN 0.656 nan 8.210 nan 0.000 0.426 76 Q N 3.759 123.468 119.800 -0.152 0.000 2.180 76 Q HA 0.359 4.699 4.340 0.000 0.000 0.241 76 Q C -0.285 175.648 176.000 -0.112 0.000 0.970 76 Q CA -0.949 54.779 55.803 -0.126 0.000 0.919 76 Q CB 0.845 29.525 28.738 -0.096 0.000 1.222 76 Q HN 0.484 nan 8.270 nan 0.000 0.482 77 N N 0.858 119.498 118.700 -0.099 0.000 2.696 77 N HA -0.195 4.545 4.740 0.000 0.000 0.271 77 N C -0.615 174.848 175.510 -0.077 0.000 0.997 77 N CA 0.705 53.705 53.050 -0.083 0.000 0.801 77 N CB -1.031 37.416 38.487 -0.068 0.000 0.913 77 N HN 0.469 nan 8.380 nan 0.000 0.557 78 I N 1.137 121.654 120.570 -0.088 0.000 2.752 78 I HA 0.072 4.242 4.170 0.000 0.000 0.287 78 I C 1.415 177.509 176.117 -0.039 0.000 1.188 78 I CA 0.112 61.377 61.300 -0.057 0.000 1.427 78 I CB 0.206 38.161 38.000 -0.076 0.000 1.365 78 I HN 0.301 nan 8.210 nan 0.000 0.585 79 I N 2.624 123.192 120.570 -0.004 0.000 3.002 79 I HA 0.334 4.504 4.170 0.000 0.000 0.310 79 I C 0.847 176.968 176.117 0.008 0.000 1.087 79 I CA -0.925 60.369 61.300 -0.010 0.000 1.017 79 I CB 1.704 39.696 38.000 -0.014 0.000 1.226 79 I HN 0.388 nan 8.210 nan 0.000 0.443 80 Q N 2.134 121.929 119.800 -0.008 0.000 2.133 80 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 80 Q C 1.454 177.443 176.000 -0.019 0.000 0.991 80 Q CA 2.440 58.236 55.803 -0.011 0.000 0.867 80 Q CB -0.534 28.197 28.738 -0.012 0.000 0.911 80 Q HN 0.790 nan 8.270 nan 0.000 0.417 81 N N 0.677 119.370 118.700 -0.011 0.000 2.550 81 N HA -0.087 4.653 4.740 0.000 0.000 0.186 81 N C 0.786 176.290 175.510 -0.010 0.000 1.110 81 N CA 0.799 53.839 53.050 -0.018 0.000 0.912 81 N CB 0.021 38.502 38.487 -0.010 0.000 0.968 81 N HN 0.198 nan 8.380 nan 0.000 0.448 82 D N 0.671 121.090 120.400 0.032 0.000 2.234 82 D HA 0.043 4.683 4.640 0.000 0.000 0.205 82 D C 0.641 176.906 176.300 -0.058 0.000 0.962 82 D CA 0.278 54.356 54.000 0.130 0.000 0.855 82 D CB -0.194 40.771 40.800 0.275 0.000 0.951 82 D HN 0.266 nan 8.370 nan 0.000 0.500 83 A N 0.395 123.089 122.820 -0.211 0.000 2.531 83 A HA 0.473 4.794 4.320 0.000 0.000 0.236 83 A C 1.059 178.370 177.584 -0.455 0.000 1.062 83 A CA 0.961 52.691 52.037 -0.512 0.000 0.760 83 A CB 0.163 18.993 19.000 -0.283 0.000 0.995 83 A HN 0.338 nan 8.150 nan 0.000 0.501 84 G N 0.375 108.798 108.800 -0.629 0.000 2.278 84 G HA2 0.311 4.272 3.960 0.000 0.000 0.265 84 G HA3 0.311 4.272 3.960 0.000 0.000 0.265 84 G C -0.686 173.912 174.900 -0.503 0.000 1.329 84 G CA -0.725 44.066 45.100 -0.514 0.000 1.017 84 G HN 0.722 nan 8.290 nan 0.000 0.472 85 F N 0.027 119.888 119.950 -0.148 0.000 2.377 85 F HA 0.751 5.278 4.527 0.000 0.000 0.328 85 F C -0.097 175.628 175.800 -0.124 0.000 1.094 85 F CA -0.019 57.974 58.000 -0.011 0.000 1.093 85 F CB 1.483 40.479 39.000 -0.006 0.000 1.214 85 F HN 0.359 nan 8.300 nan 0.000 0.518 86 Y N 0.018 120.539 120.300 0.367 0.000 2.386 86 Y HA 0.390 4.941 4.550 0.000 0.000 0.334 86 Y C -0.312 175.891 175.900 0.506 0.000 1.002 86 Y CA -1.032 57.321 58.100 0.422 0.000 1.068 86 Y CB 2.196 40.894 38.460 0.397 0.000 1.203 86 Y HN 0.394 nan 8.280 nan 0.000 0.443 87 T N 4.841 119.724 114.554 0.550 0.000 2.797 87 T HA 0.534 4.884 4.350 0.000 0.000 0.279 87 T C -1.137 173.687 174.700 0.205 0.000 0.991 87 T CA -0.539 61.767 62.100 0.343 0.000 0.979 87 T CB 1.029 70.020 68.868 0.205 0.000 0.943 87 T HN 0.431 nan 8.240 nan 0.000 0.444 88 L N 3.111 124.190 121.223 -0.239 0.000 2.325 88 L HA 0.685 5.025 4.340 0.000 0.000 0.278 88 L C -1.058 175.730 176.870 -0.137 0.000 1.023 88 L CA -0.432 53.969 54.840 -0.733 0.000 0.811 88 L CB 1.252 42.469 42.059 -1.404 0.000 1.249 88 L HN 0.653 nan 8.230 nan 0.000 0.431 89 H N 3.330 122.290 119.070 -0.183 0.000 2.906 89 H HA 0.540 5.096 4.556 0.000 0.000 0.324 89 H C -1.255 174.094 175.328 0.035 0.000 0.973 89 H CA -0.524 55.535 56.048 0.018 0.000 1.321 89 H CB 1.393 31.286 29.762 0.219 0.000 1.535 89 H HN 0.499 nan 8.280 nan 0.000 0.518 90 V N 3.828 123.704 119.914 -0.064 0.000 2.348 90 V HA 0.360 4.480 4.120 0.000 0.000 0.270 90 V C 0.101 176.192 176.094 -0.005 0.000 1.037 90 V CA -0.797 61.545 62.300 0.069 0.000 0.872 90 V CB 0.732 32.626 31.823 0.118 0.000 1.002 90 V HN 0.521 nan 8.190 nan 0.000 0.464 91 I N 4.450 125.067 120.570 0.077 0.000 2.329 91 I HA 0.333 4.503 4.170 0.000 0.000 0.295 91 I C 0.802 176.988 176.117 0.116 0.000 1.109 91 I CA -0.007 61.345 61.300 0.086 0.000 1.297 91 I CB -0.040 38.077 38.000 0.194 0.000 1.433 91 I HN 0.744 nan 8.210 nan 0.000 0.509 92 K N 3.249 123.683 120.400 0.056 0.000 2.219 92 K HA 0.094 4.414 4.320 0.000 0.000 0.258 92 K C 1.361 177.981 176.600 0.033 0.000 1.008 92 K CA -0.048 56.283 56.287 0.074 0.000 0.928 92 K CB 0.817 33.348 32.500 0.051 0.000 0.983 92 K HN 0.640 nan 8.250 nan 0.000 0.484 93 S N 0.262 115.992 115.700 0.050 0.000 2.447 93 S HA -0.139 4.332 4.470 0.000 0.000 0.233 93 S C 1.045 175.564 174.600 -0.135 0.000 1.006 93 S CA 1.371 59.538 58.200 -0.054 0.000 0.957 93 S CB -0.220 63.004 63.200 0.041 0.000 0.773 93 S HN 0.776 nan 8.310 nan 0.000 0.507 94 D N 0.218 120.566 120.400 -0.087 0.000 2.349 94 D HA 0.146 4.787 4.640 0.000 0.000 0.214 94 D C 0.673 176.923 176.300 -0.084 0.000 1.063 94 D CA -0.287 53.656 54.000 -0.095 0.000 0.847 94 D CB -0.281 40.468 40.800 -0.084 0.000 0.933 94 D HN 0.181 nan 8.370 nan 0.000 0.513 95 L N -0.357 120.817 121.223 -0.081 0.000 4.496 95 L HA -0.178 4.162 4.340 0.000 0.000 0.419 95 L C -0.409 176.439 176.870 -0.037 0.000 1.139 95 L CA 0.369 55.171 54.840 -0.064 0.000 0.975 95 L CB -1.834 40.178 42.059 -0.079 0.000 2.099 95 L HN 0.103 nan 8.230 nan 0.000 0.818 96 V N 1.633 121.527 119.914 -0.033 0.000 2.267 96 V HA 0.282 4.402 4.120 0.000 0.000 0.254 96 V C 0.941 177.016 176.094 -0.032 0.000 1.144 96 V CA -0.706 61.580 62.300 -0.024 0.000 0.992 96 V CB 0.345 32.158 31.823 -0.017 0.000 1.199 96 V HN 0.314 nan 8.190 nan 0.000 0.493 97 N N 3.715 122.379 118.700 -0.060 0.000 2.379 97 N HA 0.436 5.176 4.740 0.000 0.000 0.260 97 N C -0.112 175.318 175.510 -0.134 0.000 1.254 97 N CA -0.513 52.465 53.050 -0.120 0.000 0.958 97 N CB 1.403 39.743 38.487 -0.244 0.000 1.208 97 N HN 0.585 nan 8.380 nan 0.000 0.532 98 E N -0.123 119.982 120.200 -0.159 0.000 2.263 98 E HA 0.260 4.610 4.350 0.000 0.000 0.264 98 E C -0.506 175.996 176.600 -0.163 0.000 0.923 98 E CA -0.744 55.590 56.400 -0.110 0.000 0.802 98 E CB 1.981 31.658 29.700 -0.039 0.000 1.228 98 E HN 0.542 nan 8.360 nan 0.000 0.417 99 E N 0.765 120.938 120.200 -0.045 0.000 2.393 99 E HA 0.762 5.112 4.350 0.000 0.000 0.273 99 E C -1.803 174.821 176.600 0.040 0.000 0.918 99 E CA -1.057 55.373 56.400 0.049 0.000 0.773 99 E CB 2.057 31.909 29.700 0.254 0.000 1.275 99 E HN 0.480 nan 8.360 nan 0.000 0.451 100 A N 0.860 123.702 122.820 0.038 0.000 2.604 100 A HA 0.663 4.983 4.320 0.000 0.000 0.295 100 A C -1.014 176.622 177.584 0.087 0.000 1.067 100 A CA -0.131 51.937 52.037 0.052 0.000 0.683 100 A CB 1.853 20.877 19.000 0.039 0.000 1.281 100 A HN 0.734 nan 8.150 nan 0.000 0.407 101 T N -0.212 114.424 114.554 0.138 0.000 2.900 101 T HA 0.788 5.138 4.350 0.000 0.000 0.295 101 T C 0.023 174.913 174.700 0.316 0.000 1.044 101 T CA 0.317 62.558 62.100 0.234 0.000 0.995 101 T CB 1.555 70.535 68.868 0.187 0.000 1.072 101 T HN 1.931 nan 8.240 nan 0.000 0.473 102 G N 1.908 110.968 108.800 0.432 0.000 2.730 102 G HA2 0.715 4.675 3.960 0.000 0.000 0.289 102 G HA3 0.715 4.675 3.960 0.000 0.000 0.289 102 G C -1.326 173.848 174.900 0.457 0.000 1.341 102 G CA -0.929 44.422 45.100 0.419 0.000 0.932 102 G HN 0.995 nan 8.290 nan 0.000 0.481 103 Q N -1.546 118.424 119.800 0.283 0.000 2.605 103 Q HA 0.831 5.171 4.340 0.000 0.000 0.296 103 Q C -1.441 174.481 176.000 -0.131 0.000 1.056 103 Q CA -0.993 54.791 55.803 -0.032 0.000 0.778 103 Q CB 2.556 30.993 28.738 -0.503 0.000 1.497 103 Q HN 0.845 nan 8.270 nan 0.000 0.443 104 F N -2.321 117.369 119.950 -0.433 0.000 2.715 104 F HA 0.754 5.281 4.527 0.000 0.000 0.318 104 F C -1.429 174.054 175.800 -0.529 0.000 1.141 104 F CA -1.314 56.269 58.000 -0.696 0.000 0.950 104 F CB 1.483 40.227 39.000 -0.426 0.000 1.374 104 F HN 0.557 nan 8.300 nan 0.000 0.477 105 R N 0.950 121.270 120.500 -0.299 0.000 2.803 105 R HA 0.859 5.199 4.340 0.000 0.000 0.276 105 R C -1.658 174.710 176.300 0.113 0.000 0.978 105 R CA -1.278 54.729 56.100 -0.154 0.000 0.939 105 R CB 2.567 32.813 30.300 -0.089 0.000 1.179 105 R HN 0.554 nan 8.270 nan 0.000 0.472 106 V N 1.495 121.456 119.914 0.078 0.000 2.919 106 V HA 0.615 4.736 4.120 0.000 0.000 0.316 106 V C -1.186 174.994 176.094 0.144 0.000 1.077 106 V CA -0.831 61.520 62.300 0.084 0.000 0.977 106 V CB 1.664 33.509 31.823 0.038 0.000 1.039 106 V HN 0.851 nan 8.190 nan 0.000 0.441 107 Y N 1.407 121.719 120.300 0.019 0.000 2.558 107 Y HA 0.786 5.336 4.550 0.000 0.000 0.333 107 Y C -3.273 172.632 175.900 0.009 0.000 1.125 107 Y CA -2.728 55.379 58.100 0.011 0.000 1.039 107 Y CB 1.597 40.067 38.460 0.016 0.000 1.331 107 Y HN 0.433 nan 8.280 nan 0.000 0.456 108 P HA 0.264 nan 4.420 nan 0.000 0.284 108 P C -0.854 176.552 177.300 0.176 0.000 1.253 108 P CA -0.102 63.047 63.100 0.081 0.000 0.800 108 P CB 1.992 33.730 31.700 0.063 0.000 0.961 109 E N 0.964 121.223 120.200 0.099 0.000 2.342 109 E HA 0.499 4.849 4.350 0.000 0.000 0.257 109 E C -0.392 176.250 176.600 0.070 0.000 1.150 109 E CA -0.525 55.946 56.400 0.118 0.000 0.926 109 E CB 0.551 30.298 29.700 0.077 0.000 1.074 109 E HN 0.263 nan 8.360 nan 0.000 0.449 110 L N 0.000 121.258 121.223 0.059 0.000 2.949 110 L HA 0.000 4.340 4.340 0.000 0.000 0.249 110 L CA 0.000 54.862 54.840 0.037 0.000 0.813 110 L CB 0.000 42.080 42.059 0.034 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502