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 2qsq_1_A DATA FIRST_RESID 0 DATA SEQUENCE AKLTIESTPF NVAEGKEVLL LVHNLPQHLF GYSWYKGERV 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 0.036 0.000 1.274 0 A CA 0.000 52.053 52.037 0.027 0.000 0.836 0 A CB 0.000 19.013 19.000 0.022 0.000 0.831 1 K N 1.004 121.428 120.400 0.040 0.000 2.143 1 K HA 0.602 4.918 4.320 -0.007 0.000 0.272 1 K C -0.305 176.331 176.600 0.059 0.000 1.001 1 K CA -0.675 55.639 56.287 0.045 0.000 0.915 1 K CB 1.037 33.561 32.500 0.041 0.000 1.047 1 K HN 0.266 nan 8.250 nan 0.000 0.458 2 L N 3.529 124.786 121.223 0.057 0.000 2.601 2 L HA 0.066 4.402 4.340 -0.007 0.000 0.277 2 L C -1.073 175.842 176.870 0.075 0.000 1.219 2 L CA 1.467 56.342 54.840 0.060 0.000 0.915 2 L CB 0.240 42.323 42.059 0.041 0.000 1.160 2 L HN 0.775 nan 8.230 nan 0.000 0.494 3 T N 5.570 120.187 114.554 0.106 0.000 2.900 3 T HA 0.587 4.933 4.350 -0.007 0.000 0.303 3 T C -0.452 174.344 174.700 0.160 0.000 1.142 3 T CA -0.551 61.633 62.100 0.141 0.000 1.007 3 T CB 1.358 70.328 68.868 0.170 0.000 1.156 3 T HN 0.413 nan 8.240 nan 0.000 0.490 4 I N 2.400 123.081 120.570 0.186 0.000 2.378 4 I HA 0.434 4.600 4.170 -0.007 0.000 0.291 4 I C -0.090 176.169 176.117 0.237 0.000 0.992 4 I CA -0.803 60.625 61.300 0.213 0.000 1.154 4 I CB 1.627 39.808 38.000 0.302 0.000 1.315 4 I HN 0.773 nan 8.210 nan 0.000 0.448 5 E N 4.717 125.041 120.200 0.206 0.000 2.216 5 E HA 0.446 4.792 4.350 -0.007 0.000 0.260 5 E C -0.798 175.902 176.600 0.166 0.000 0.880 5 E CA -0.839 55.696 56.400 0.225 0.000 0.765 5 E CB 1.541 31.402 29.700 0.268 0.000 1.174 5 E HN 0.563 nan 8.360 nan 0.000 0.417 6 S N 2.784 118.608 115.700 0.208 0.000 2.564 6 S HA 0.319 4.785 4.470 -0.007 0.000 0.278 6 S C 0.012 174.673 174.600 0.101 0.000 1.333 6 S CA -0.548 57.724 58.200 0.119 0.000 1.048 6 S CB 1.381 64.674 63.200 0.156 0.000 0.900 6 S HN 0.587 nan 8.310 nan 0.000 0.505 7 T N 3.827 118.371 114.554 -0.016 0.000 3.031 7 T HA 0.539 4.885 4.350 -0.007 0.000 0.305 7 T C -2.977 171.666 174.700 -0.095 0.000 0.985 7 T CA -1.613 60.479 62.100 -0.013 0.000 1.008 7 T CB 1.285 70.152 68.868 -0.002 0.000 1.005 7 T HN 0.606 nan 8.240 nan 0.000 0.444 8 P HA 0.263 nan 4.420 nan 0.000 0.276 8 P C 0.497 177.840 177.300 0.072 0.000 1.261 8 P CA -0.638 62.480 63.100 0.030 0.000 0.800 8 P CB 0.854 32.579 31.700 0.041 0.000 1.066 9 F N 1.260 121.234 119.950 0.040 0.000 2.259 9 F HA 0.005 4.528 4.527 -0.006 0.000 0.298 9 F C 0.319 176.202 175.800 0.139 0.000 1.088 9 F CA 0.802 58.856 58.000 0.090 0.000 1.358 9 F CB -0.080 38.969 39.000 0.081 0.000 1.040 9 F HN 0.272 nan 8.300 nan 0.000 0.505 10 N N 0.118 118.947 118.700 0.214 0.000 2.424 10 N HA 0.446 5.182 4.740 -0.007 0.000 0.271 10 N C -1.602 174.041 175.510 0.222 0.000 0.985 10 N CA -0.426 52.759 53.050 0.225 0.000 0.921 10 N CB 2.197 40.884 38.487 0.335 0.000 1.149 10 N HN -0.210 nan 8.380 nan 0.000 0.492 11 V N 1.190 121.126 119.914 0.036 0.000 2.495 11 V HA 0.680 4.796 4.120 -0.007 0.000 0.298 11 V C 0.204 175.902 176.094 -0.660 0.000 1.031 11 V CA -1.147 61.019 62.300 -0.223 0.000 0.871 11 V CB 1.484 33.149 31.823 -0.263 0.000 0.988 11 V HN 0.752 nan 8.190 nan 0.000 0.432 12 A N 3.370 125.694 122.820 -0.828 0.000 2.440 12 A HA 0.341 4.657 4.320 -0.007 0.000 0.251 12 A C 0.407 177.718 177.584 -0.456 0.000 1.089 12 A CA -0.207 51.251 52.037 -0.964 0.000 0.779 12 A CB -0.083 18.600 19.000 -0.530 0.000 1.022 12 A HN 0.885 nan 8.150 nan 0.000 0.492 13 E N 0.451 120.444 120.200 -0.346 0.000 2.502 13 E HA 0.233 4.578 4.350 -0.007 0.000 0.261 13 E C 1.327 177.841 176.600 -0.142 0.000 0.974 13 E CA 1.335 57.629 56.400 -0.177 0.000 0.936 13 E CB 0.216 29.852 29.700 -0.107 0.000 0.926 13 E HN 1.276 nan 8.360 nan 0.000 0.459 14 G N 2.702 111.434 108.800 -0.114 0.000 2.225 14 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.254 14 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.254 14 G C 0.474 175.309 174.900 -0.108 0.000 0.988 14 G CA 0.382 45.425 45.100 -0.094 0.000 0.625 14 G HN 0.380 nan 8.290 nan 0.000 0.527 15 K N 0.525 120.839 120.400 -0.143 0.000 2.720 15 K HA 0.663 4.979 4.320 -0.007 0.000 0.281 15 K C 0.404 176.901 176.600 -0.171 0.000 1.019 15 K CA -0.315 55.885 56.287 -0.146 0.000 1.088 15 K CB 0.371 32.777 32.500 -0.157 0.000 1.449 15 K HN 0.472 nan 8.250 nan 0.000 0.542 16 E N 0.160 120.249 120.200 -0.186 0.000 2.277 16 E HA 0.423 4.769 4.350 -0.007 0.000 0.266 16 E C -1.343 175.075 176.600 -0.303 0.000 0.901 16 E CA -0.872 55.395 56.400 -0.222 0.000 0.782 16 E CB 2.678 32.277 29.700 -0.167 0.000 1.228 16 E HN 0.096 nan 8.360 nan 0.000 0.424 17 V N 2.832 122.492 119.914 -0.424 0.000 2.680 17 V HA 0.458 4.574 4.120 -0.007 0.000 0.309 17 V C -1.595 174.245 176.094 -0.425 0.000 1.052 17 V CA -0.851 61.133 62.300 -0.528 0.000 0.908 17 V CB 1.783 32.977 31.823 -1.047 0.000 1.001 17 V HN 0.485 nan 8.190 nan 0.000 0.431 18 L N 6.903 127.933 121.223 -0.323 0.000 2.280 18 L HA 0.581 4.917 4.340 -0.007 0.000 0.287 18 L C -0.677 176.052 176.870 -0.236 0.000 1.023 18 L CA -0.006 54.677 54.840 -0.260 0.000 0.819 18 L CB 1.296 43.231 42.059 -0.207 0.000 1.212 18 L HN 0.637 nan 8.230 nan 0.000 0.420 19 L N 6.706 127.772 121.223 -0.261 0.000 2.334 19 L HA 0.289 4.625 4.340 -0.007 0.000 0.286 19 L C -0.126 176.704 176.870 -0.067 0.000 1.108 19 L CA -0.139 54.615 54.840 -0.144 0.000 0.875 19 L CB 0.035 41.950 42.059 -0.241 0.000 1.246 19 L HN 0.510 nan 8.230 nan 0.000 0.439 20 L N 3.580 124.758 121.223 -0.075 0.000 2.380 20 L HA 0.269 4.604 4.340 -0.007 0.000 0.273 20 L C -0.082 176.649 176.870 -0.232 0.000 1.138 20 L CA -0.263 54.470 54.840 -0.178 0.000 0.832 20 L CB 1.459 43.392 42.059 -0.212 0.000 1.124 20 L HN 0.265 nan 8.230 nan 0.000 0.454 21 V N 3.462 123.215 119.914 -0.269 0.000 2.417 21 V HA 0.388 4.504 4.120 -0.007 0.000 0.291 21 V C -0.186 175.696 176.094 -0.352 0.000 1.024 21 V CA -0.714 61.461 62.300 -0.208 0.000 0.861 21 V CB 1.264 33.047 31.823 -0.066 0.000 0.985 21 V HN 0.578 nan 8.190 nan 0.000 0.436 22 H N 3.350 122.440 119.070 0.034 0.000 2.621 22 H HA 0.420 4.971 4.556 -0.007 0.000 0.360 22 H C 0.322 175.663 175.328 0.021 0.000 1.163 22 H CA -0.749 55.313 56.048 0.023 0.000 1.194 22 H CB 1.274 31.052 29.762 0.028 0.000 1.649 22 H HN 0.802 nan 8.280 nan 0.000 0.532 23 N N 0.235 119.022 118.700 0.146 0.000 2.756 23 N HA -0.227 4.509 4.740 -0.007 0.000 0.248 23 N C -0.658 174.888 175.510 0.059 0.000 1.062 23 N CA -0.190 52.911 53.050 0.086 0.000 0.696 23 N CB -0.932 37.604 38.487 0.082 0.000 0.946 23 N HN 0.215 nan 8.380 nan 0.000 0.548 24 L N 1.446 122.698 121.223 0.048 0.000 2.455 24 L HA 0.301 4.637 4.340 -0.007 0.000 0.272 24 L C -1.140 175.760 176.870 0.050 0.000 1.174 24 L CA -1.062 53.804 54.840 0.044 0.000 0.869 24 L CB 0.187 42.272 42.059 0.044 0.000 1.130 24 L HN 0.139 nan 8.230 nan 0.000 0.474 25 P HA 0.139 nan 4.420 nan 0.000 0.286 25 P C -1.059 176.250 177.300 0.015 0.000 1.293 25 P CA -0.495 62.628 63.100 0.038 0.000 0.770 25 P CB 0.634 32.370 31.700 0.060 0.000 1.206 26 Q N -1.814 117.944 119.800 -0.070 0.000 2.166 26 Q HA 0.251 4.587 4.340 -0.007 0.000 0.226 26 Q C -0.366 175.551 176.000 -0.140 0.000 0.989 26 Q CA -0.690 55.000 55.803 -0.188 0.000 0.966 26 Q CB 0.277 28.767 28.738 -0.413 0.000 1.173 26 Q HN 0.558 nan 8.270 nan 0.000 0.509 27 H N -1.608 117.495 119.070 0.055 0.000 2.886 27 H HA -0.142 4.410 4.556 -0.007 0.000 0.294 27 H C -1.069 174.299 175.328 0.067 0.000 1.246 27 H CA -0.328 55.751 56.048 0.051 0.000 1.142 27 H CB -2.118 27.667 29.762 0.039 0.000 1.358 27 H HN 0.283 nan 8.280 nan 0.000 0.406 28 L N -0.143 121.168 121.223 0.147 0.000 2.349 28 L HA 0.171 4.507 4.340 -0.007 0.000 0.275 28 L C 1.272 178.214 176.870 0.120 0.000 1.115 28 L CA -0.186 54.728 54.840 0.123 0.000 0.820 28 L CB 0.344 42.464 42.059 0.101 0.000 1.135 28 L HN 0.118 nan 8.230 nan 0.000 0.445 29 F N 1.122 121.039 119.950 -0.056 0.000 2.453 29 F HA 0.537 5.060 4.527 -0.007 0.000 0.284 29 F C 0.995 176.673 175.800 -0.203 0.000 1.065 29 F CA 0.665 58.603 58.000 -0.102 0.000 1.411 29 F CB 0.622 39.576 39.000 -0.077 0.000 1.131 29 F HN 0.472 nan 8.300 nan 0.000 0.582 30 G N -1.466 107.145 108.800 -0.316 0.000 2.348 30 G HA2 0.299 4.255 3.960 -0.007 0.000 0.296 30 G HA3 0.299 4.255 3.960 -0.007 0.000 0.296 30 G C -2.131 172.583 174.900 -0.310 0.000 1.258 30 G CA -0.801 43.929 45.100 -0.617 0.000 0.868 30 G HN 0.050 nan 8.290 nan 0.000 0.488 31 Y N -0.401 119.950 120.300 0.085 0.000 2.477 31 Y HA 0.694 5.241 4.550 -0.005 0.000 0.347 31 Y C -0.031 175.923 175.900 0.091 0.000 0.981 31 Y CA -1.028 57.119 58.100 0.077 0.000 1.033 31 Y CB 2.895 41.433 38.460 0.130 0.000 1.245 31 Y HN 0.426 nan 8.280 nan 0.000 0.455 32 S N 1.899 117.719 115.700 0.201 0.000 2.647 32 S HA 0.351 4.817 4.470 -0.007 0.000 0.300 32 S C -1.599 172.994 174.600 -0.011 0.000 1.129 32 S CA -0.802 57.467 58.200 0.114 0.000 1.029 32 S CB 0.655 63.983 63.200 0.213 0.000 1.007 32 S HN 0.582 nan 8.310 nan 0.000 0.484 33 W N 2.255 123.471 121.300 -0.139 0.000 2.606 33 W HA 0.674 5.330 4.660 -0.008 0.000 0.332 33 W C -0.973 175.347 176.519 -0.333 0.000 1.052 33 W CA -0.464 56.850 57.345 -0.051 0.000 1.223 33 W CB 1.106 30.609 29.460 0.073 0.000 1.383 33 W HN 0.575 nan 8.180 nan 0.000 0.524 34 Y N 1.359 121.950 120.300 0.485 0.000 2.545 34 Y HA 0.369 4.914 4.550 -0.008 0.000 0.348 34 Y C -0.125 175.914 175.900 0.231 0.000 1.002 34 Y CA -1.628 56.641 58.100 0.283 0.000 1.039 34 Y CB 1.583 40.136 38.460 0.155 0.000 1.271 34 Y HN 0.113 nan 8.280 nan 0.000 0.467 35 K N 1.232 121.750 120.400 0.197 0.000 2.249 35 K HA 0.649 4.964 4.320 -0.007 0.000 0.280 35 K C 0.247 176.834 176.600 -0.021 0.000 1.033 35 K CA 0.844 57.056 56.287 -0.125 0.000 0.946 35 K CB 0.464 32.866 32.500 -0.163 0.000 1.005 35 K HN 0.932 nan 8.250 nan 0.000 0.469 36 G N 2.811 111.565 108.800 -0.078 0.000 2.466 36 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.316 36 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.316 36 G C -0.229 174.699 174.900 0.046 0.000 1.270 36 G CA -0.186 44.922 45.100 0.013 0.000 0.982 36 G HN 0.591 nan 8.290 nan 0.000 0.506 37 E N 0.041 120.209 120.200 -0.053 0.000 2.498 37 E HA 0.193 4.538 4.350 -0.007 0.000 0.203 37 E C 1.107 177.633 176.600 -0.124 0.000 1.013 37 E CA 0.429 56.748 56.400 -0.134 0.000 0.927 37 E CB 0.406 29.910 29.700 -0.328 0.000 1.012 37 E HN 0.643 nan 8.360 nan 0.000 0.482 38 R N -1.206 119.215 120.500 -0.132 0.000 2.817 38 R HA 0.479 4.815 4.340 -0.007 0.000 0.268 38 R C -0.856 175.206 176.300 -0.396 0.000 1.027 38 R CA -0.870 55.101 56.100 -0.216 0.000 0.928 38 R CB 0.952 31.136 30.300 -0.194 0.000 1.228 38 R HN -0.218 nan 8.270 nan 0.000 0.469 39 V N 1.812 121.386 119.914 -0.568 0.000 2.479 39 V HA 0.171 4.287 4.120 -0.007 0.000 0.281 39 V C -0.494 175.204 176.094 -0.661 0.000 1.031 39 V CA 0.543 62.243 62.300 -1.001 0.000 1.038 39 V CB 0.477 31.811 31.823 -0.815 0.000 0.981 39 V HN 0.745 nan 8.190 nan 0.000 0.478 40 D N 3.692 123.686 120.400 -0.677 0.000 2.452 40 D HA 0.274 4.910 4.640 -0.007 0.000 0.226 40 D C 0.977 177.369 176.300 0.154 0.000 1.366 40 D CA 0.109 54.020 54.000 -0.148 0.000 0.986 40 D CB 1.513 42.262 40.800 -0.085 0.000 1.420 40 D HN 0.444 nan 8.370 nan 0.000 0.583 41 G N 3.017 111.934 108.800 0.194 0.000 2.475 41 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.220 41 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.220 41 G C 1.223 176.242 174.900 0.199 0.000 1.125 41 G CA 0.472 45.732 45.100 0.267 0.000 0.755 41 G HN 0.518 nan 8.290 nan 0.000 0.565 42 N N 0.479 119.262 118.700 0.138 0.000 2.381 42 N HA -0.033 4.702 4.740 -0.007 0.000 0.182 42 N C 1.710 177.294 175.510 0.123 0.000 1.025 42 N CA 0.550 53.663 53.050 0.104 0.000 0.888 42 N CB -0.078 38.450 38.487 0.067 0.000 0.965 42 N HN 0.388 nan 8.380 nan 0.000 0.438 43 R N 0.532 121.141 120.500 0.181 0.000 2.507 43 R HA 0.157 4.493 4.340 -0.007 0.000 0.298 43 R C 0.128 176.580 176.300 0.252 0.000 0.999 43 R CA -0.173 56.040 56.100 0.189 0.000 1.082 43 R CB 0.406 30.802 30.300 0.160 0.000 1.246 43 R HN 0.239 nan 8.270 nan 0.000 0.553 44 Q N 1.369 121.297 119.800 0.214 0.000 2.296 44 Q HA 0.129 4.464 4.340 -0.007 0.000 0.262 44 Q C 0.773 176.787 176.000 0.023 0.000 0.981 44 Q CA -0.040 55.743 55.803 -0.034 0.000 0.905 44 Q CB 0.861 29.520 28.738 -0.132 0.000 1.186 44 Q HN 0.241 nan 8.270 nan 0.000 0.399 45 I N 4.027 124.618 120.570 0.034 0.000 2.277 45 I HA 0.051 4.217 4.170 -0.007 0.000 0.243 45 I C 0.851 177.078 176.117 0.182 0.000 1.094 45 I CA 0.756 62.147 61.300 0.152 0.000 1.393 45 I CB 0.322 38.438 38.000 0.194 0.000 1.078 45 I HN 0.589 nan 8.210 nan 0.000 0.417 46 I N -0.910 119.735 120.570 0.125 0.000 2.882 46 I HA 0.473 4.638 4.170 -0.007 0.000 0.298 46 I C -1.129 175.062 176.117 0.124 0.000 1.462 46 I CA -0.640 60.743 61.300 0.138 0.000 1.000 46 I CB 2.177 40.301 38.000 0.207 0.000 1.340 46 I HN -0.035 nan 8.210 nan 0.000 0.462 47 G N 3.756 112.619 108.800 0.106 0.000 2.495 47 G HA2 0.614 4.570 3.960 -0.007 0.000 0.318 47 G HA3 0.614 4.570 3.960 -0.007 0.000 0.318 47 G C -2.443 172.560 174.900 0.171 0.000 1.257 47 G CA -0.367 44.807 45.100 0.123 0.000 0.962 47 G HN 0.551 nan 8.290 nan 0.000 0.483 48 Y N 2.078 122.387 120.300 0.015 0.000 2.361 48 Y HA 0.511 5.057 4.550 -0.006 0.000 0.328 48 Y C -0.982 174.769 175.900 -0.249 0.000 1.044 48 Y CA -0.870 57.199 58.100 -0.051 0.000 1.085 48 Y CB 2.019 40.532 38.460 0.089 0.000 1.194 48 Y HN 0.448 nan 8.280 nan 0.000 0.438 49 V N 8.472 127.898 119.914 -0.814 0.000 2.383 49 V HA 0.164 4.280 4.120 -0.007 0.000 0.275 49 V C 1.173 176.629 176.094 -1.063 0.000 1.036 49 V CA -0.074 61.681 62.300 -0.907 0.000 0.889 49 V CB 0.946 32.358 31.823 -0.685 0.000 0.985 49 V HN 0.966 nan 8.190 nan 0.000 0.459 50 I N 3.576 123.644 120.570 -0.837 0.000 2.179 50 I HA -0.130 4.035 4.170 -0.007 0.000 0.242 50 I C 2.453 178.362 176.117 -0.347 0.000 1.088 50 I CA 2.064 63.063 61.300 -0.502 0.000 1.357 50 I CB -0.359 37.459 38.000 -0.304 0.000 1.051 50 I HN 0.815 nan 8.210 nan 0.000 0.409 51 G N -0.088 108.516 108.800 -0.326 0.000 2.422 51 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.218 51 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.218 51 G C 1.627 176.428 174.900 -0.166 0.000 1.140 51 G CA 1.434 46.428 45.100 -0.177 0.000 0.775 51 G HN 0.473 nan 8.290 nan 0.000 0.545 52 T N -3.042 111.368 114.554 -0.240 0.000 3.040 52 T HA 0.224 4.570 4.350 -0.007 0.000 0.250 52 T C 1.084 175.661 174.700 -0.205 0.000 1.058 52 T CA 0.607 62.598 62.100 -0.183 0.000 0.988 52 T CB 0.020 68.785 68.868 -0.171 0.000 0.993 52 T HN 0.382 nan 8.240 nan 0.000 0.519 53 Q N 0.653 120.256 119.800 -0.327 0.000 2.481 53 Q HA -0.149 4.187 4.340 -0.007 0.000 0.272 53 Q C -0.859 174.989 176.000 -0.253 0.000 1.157 53 Q CA 0.416 56.032 55.803 -0.311 0.000 0.935 53 Q CB -1.118 27.600 28.738 -0.034 0.000 1.338 53 Q HN 0.555 nan 8.270 nan 0.000 0.494 54 Q N -0.226 119.361 119.800 -0.355 0.000 2.278 54 Q HA 0.657 4.992 4.340 -0.007 0.000 0.257 54 Q C -0.278 175.638 176.000 -0.140 0.000 0.928 54 Q CA 0.068 55.761 55.803 -0.183 0.000 0.932 54 Q CB 1.747 30.395 28.738 -0.150 0.000 1.221 54 Q HN 0.355 nan 8.270 nan 0.000 0.434 55 A N 2.452 125.291 122.820 0.031 0.000 2.305 55 A HA 0.745 5.061 4.320 -0.007 0.000 0.322 55 A C -0.426 177.150 177.584 -0.014 0.000 1.187 55 A CA -0.366 51.733 52.037 0.103 0.000 0.825 55 A CB 0.832 19.941 19.000 0.181 0.000 1.164 55 A HN 0.577 nan 8.150 nan 0.000 0.498 56 T N 4.776 119.310 114.554 -0.033 0.000 2.879 56 T HA 0.577 4.923 4.350 -0.007 0.000 0.290 56 T C -2.887 171.718 174.700 -0.157 0.000 0.993 56 T CA -0.977 61.060 62.100 -0.105 0.000 0.975 56 T CB 1.621 70.449 68.868 -0.067 0.000 0.981 56 T HN 0.525 nan 8.240 nan 0.000 0.439 57 P HA 0.273 nan 4.420 nan 0.000 0.268 57 P C 0.242 177.465 177.300 -0.128 0.000 1.205 57 P CA -0.010 62.823 63.100 -0.446 0.000 0.771 57 P CB 0.579 31.738 31.700 -0.902 0.000 0.858 58 G N 2.678 111.480 108.800 0.003 0.000 2.557 58 G HA2 0.380 4.336 3.960 -0.007 0.000 0.302 58 G HA3 0.380 4.336 3.960 -0.007 0.000 0.302 58 G C -1.801 173.151 174.900 0.086 0.000 1.311 58 G CA -1.509 43.615 45.100 0.040 0.000 1.030 58 G HN 0.188 nan 8.290 nan 0.000 0.509 59 P HA -0.071 nan 4.420 nan 0.000 0.217 59 P C 1.430 178.796 177.300 0.110 0.000 1.148 59 P CA 1.958 65.112 63.100 0.090 0.000 0.828 59 P CB 0.233 31.982 31.700 0.081 0.000 0.783 60 A N -2.788 120.106 122.820 0.124 0.000 2.345 60 A HA 0.043 4.359 4.320 -0.007 0.000 0.225 60 A C 0.382 178.052 177.584 0.143 0.000 1.243 60 A CA -0.404 51.703 52.037 0.117 0.000 0.875 60 A CB -1.310 17.753 19.000 0.106 0.000 0.929 60 A HN 0.100 nan 8.150 nan 0.000 0.502 61 Y N 1.737 122.059 120.300 0.036 0.000 2.717 61 Y HA 0.118 4.664 4.550 -0.006 0.000 0.330 61 Y C 1.499 177.412 175.900 0.023 0.000 1.217 61 Y CA 0.444 58.560 58.100 0.028 0.000 1.506 61 Y CB 0.822 39.294 38.460 0.020 0.000 1.268 61 Y HN 0.220 nan 8.280 nan 0.000 0.561 62 S N 2.715 118.129 115.700 -0.478 0.000 2.502 62 S HA 0.251 4.717 4.470 -0.007 0.000 0.215 62 S C 1.454 175.726 174.600 -0.548 0.000 1.009 62 S CA 0.221 58.200 58.200 -0.368 0.000 0.908 62 S CB 0.017 63.095 63.200 -0.204 0.000 0.801 62 S HN 1.651 nan 8.310 nan 0.000 0.505 63 G N 1.834 109.923 108.800 -1.185 0.000 2.176 63 G HA2 -0.265 3.690 3.960 -0.007 0.000 0.253 63 G HA3 -0.265 3.690 3.960 -0.007 0.000 0.253 63 G C 0.783 175.470 174.900 -0.355 0.000 0.979 63 G CA 0.292 44.982 45.100 -0.683 0.000 0.641 63 G HN 0.543 nan 8.290 nan 0.000 0.530 64 R N 0.421 120.711 120.500 -0.351 0.000 2.397 64 R HA 0.192 4.528 4.340 -0.007 0.000 0.241 64 R C 0.408 176.594 176.300 -0.190 0.000 0.914 64 R CA 0.317 56.293 56.100 -0.207 0.000 1.071 64 R CB 0.322 30.523 30.300 -0.165 0.000 1.116 64 R HN 0.630 nan 8.270 nan 0.000 0.524 65 E N 1.540 121.609 120.200 -0.218 0.000 2.277 65 E HA 0.283 4.629 4.350 -0.007 0.000 0.274 65 E C -0.364 176.154 176.600 -0.136 0.000 1.022 65 E CA -0.398 55.900 56.400 -0.171 0.000 0.853 65 E CB 1.725 31.337 29.700 -0.147 0.000 1.086 65 E HN 0.024 nan 8.360 nan 0.000 0.397 66 I N 2.628 123.085 120.570 -0.189 0.000 2.478 66 I HA 0.354 4.520 4.170 -0.007 0.000 0.287 66 I C -0.274 175.598 176.117 -0.409 0.000 1.042 66 I CA -1.012 60.117 61.300 -0.286 0.000 1.067 66 I CB 1.845 39.643 38.000 -0.338 0.000 1.233 66 I HN 0.499 nan 8.210 nan 0.000 0.431 67 I N 5.978 126.300 120.570 -0.414 0.000 2.428 67 I HA 0.407 4.573 4.170 -0.007 0.000 0.296 67 I C -1.104 174.624 176.117 -0.649 0.000 0.985 67 I CA -0.095 60.966 61.300 -0.398 0.000 1.260 67 I CB 0.934 38.797 38.000 -0.228 0.000 1.389 67 I HN 0.361 nan 8.210 nan 0.000 0.484 68 Y N 6.671 126.840 120.300 -0.220 0.000 2.496 68 Y HA 0.436 4.983 4.550 -0.005 0.000 0.331 68 Y C -1.758 174.037 175.900 -0.175 0.000 1.140 68 Y CA -1.762 56.232 58.100 -0.177 0.000 1.166 68 Y CB 0.489 38.881 38.460 -0.113 0.000 1.249 68 Y HN 0.462 nan 8.280 nan 0.000 0.479 69 P HA -0.144 nan 4.420 nan 0.000 0.221 69 P C 0.356 177.829 177.300 0.289 0.000 1.145 69 P CA 1.509 64.722 63.100 0.189 0.000 0.795 69 P CB 0.169 31.980 31.700 0.185 0.000 0.775 70 N N -1.005 117.785 118.700 0.151 0.000 2.276 70 N HA 0.236 4.971 4.740 -0.007 0.000 0.212 70 N C 0.717 176.122 175.510 -0.175 0.000 1.127 70 N CA 0.113 53.197 53.050 0.058 0.000 0.834 70 N CB -0.480 38.025 38.487 0.028 0.000 1.014 70 N HN 0.027 nan 8.380 nan 0.000 0.491 71 A N -1.455 121.171 122.820 -0.324 0.000 3.553 71 A HA -0.209 4.106 4.320 -0.007 0.000 0.261 71 A C 0.586 178.209 177.584 0.065 0.000 1.096 71 A CA 0.729 52.402 52.037 -0.608 0.000 1.308 71 A CB -2.568 15.661 19.000 -1.286 0.000 1.084 71 A HN 0.369 nan 8.150 nan 0.000 0.914 72 S N -0.800 114.941 115.700 0.068 0.000 2.568 72 S HA 0.460 4.925 4.470 -0.007 0.000 0.282 72 S C -0.151 174.522 174.600 0.121 0.000 1.338 72 S CA 0.795 59.057 58.200 0.103 0.000 1.045 72 S CB 1.152 64.319 63.200 -0.054 0.000 0.873 72 S HN 1.345 nan 8.310 nan 0.000 0.516 73 L N 3.604 124.742 121.223 -0.143 0.000 2.376 73 L HA 0.649 4.985 4.340 -0.007 0.000 0.275 73 L C -1.086 175.602 176.870 -0.302 0.000 0.987 73 L CA -0.480 54.130 54.840 -0.383 0.000 0.828 73 L CB 1.489 42.849 42.059 -1.165 0.000 1.249 73 L HN 0.639 nan 8.230 nan 0.000 0.409 74 L N 5.778 126.925 121.223 -0.127 0.000 2.309 74 L HA 0.675 5.011 4.340 -0.007 0.000 0.282 74 L C -1.042 175.688 176.870 -0.233 0.000 1.036 74 L CA -0.058 54.694 54.840 -0.147 0.000 0.806 74 L CB 1.193 43.279 42.059 0.045 0.000 1.220 74 L HN 0.596 nan 8.230 nan 0.000 0.429 75 I N 4.317 124.712 120.570 -0.291 0.000 2.436 75 I HA 0.373 4.539 4.170 -0.007 0.000 0.289 75 I C -0.490 175.493 176.117 -0.223 0.000 1.010 75 I CA -0.546 60.600 61.300 -0.256 0.000 1.098 75 I CB 1.761 39.596 38.000 -0.275 0.000 1.266 75 I HN 0.650 nan 8.210 nan 0.000 0.434 76 Q N 4.173 123.872 119.800 -0.168 0.000 2.180 76 Q HA 0.409 4.745 4.340 -0.007 0.000 0.241 76 Q C -0.195 175.730 176.000 -0.125 0.000 0.970 76 Q CA -0.932 54.786 55.803 -0.141 0.000 0.919 76 Q CB 0.792 29.463 28.738 -0.111 0.000 1.222 76 Q HN 0.479 nan 8.270 nan 0.000 0.482 77 N N 0.726 119.360 118.700 -0.111 0.000 2.705 77 N HA -0.183 4.553 4.740 -0.007 0.000 0.255 77 N C -0.743 174.714 175.510 -0.088 0.000 1.008 77 N CA 0.596 53.591 53.050 -0.092 0.000 0.742 77 N CB -0.956 37.486 38.487 -0.076 0.000 0.906 77 N HN 0.513 nan 8.380 nan 0.000 0.541 78 I N 1.308 121.814 120.570 -0.106 0.000 2.815 78 I HA 0.028 4.194 4.170 -0.007 0.000 0.291 78 I C 1.501 177.586 176.117 -0.053 0.000 1.209 78 I CA 0.287 61.539 61.300 -0.081 0.000 1.431 78 I CB 0.168 38.093 38.000 -0.126 0.000 1.351 78 I HN 0.230 nan 8.210 nan 0.000 0.585 79 I N 2.924 123.486 120.570 -0.013 0.000 2.957 79 I HA 0.360 4.525 4.170 -0.007 0.000 0.310 79 I C 0.927 177.051 176.117 0.011 0.000 1.063 79 I CA -0.914 60.379 61.300 -0.011 0.000 1.033 79 I CB 1.414 39.408 38.000 -0.010 0.000 1.230 79 I HN 0.357 nan 8.210 nan 0.000 0.447 80 Q N 1.711 121.511 119.800 -0.001 0.000 2.135 80 Q HA -0.212 4.124 4.340 -0.007 0.000 0.204 80 Q C 1.551 177.550 176.000 -0.003 0.000 0.981 80 Q CA 2.111 57.916 55.803 0.002 0.000 0.856 80 Q CB -0.488 28.249 28.738 -0.001 0.000 0.902 80 Q HN 0.806 nan 8.270 nan 0.000 0.425 81 N N 0.873 119.573 118.700 -0.000 0.000 2.364 81 N HA -0.133 4.603 4.740 -0.007 0.000 0.183 81 N C 0.844 176.352 175.510 -0.004 0.000 1.022 81 N CA 0.973 54.018 53.050 -0.008 0.000 0.883 81 N CB 0.022 38.508 38.487 -0.003 0.000 0.965 81 N HN 0.134 nan 8.380 nan 0.000 0.438 82 D N 0.018 120.446 120.400 0.047 0.000 2.219 82 D HA -0.014 4.622 4.640 -0.007 0.000 0.205 82 D C 0.461 176.736 176.300 -0.041 0.000 0.970 82 D CA 0.471 54.555 54.000 0.140 0.000 0.851 82 D CB -0.498 40.478 40.800 0.293 0.000 0.943 82 D HN 0.333 nan 8.370 nan 0.000 0.488 83 A N 0.155 122.885 122.820 -0.150 0.000 2.520 83 A HA 0.464 4.780 4.320 -0.007 0.000 0.235 83 A C 1.102 178.416 177.584 -0.449 0.000 1.065 83 A CA 0.948 52.731 52.037 -0.424 0.000 0.764 83 A CB 0.119 18.989 19.000 -0.217 0.000 1.002 83 A HN 0.358 nan 8.150 nan 0.000 0.502 84 G N 0.109 108.534 108.800 -0.624 0.000 2.278 84 G HA2 0.314 4.269 3.960 -0.007 0.000 0.265 84 G HA3 0.314 4.269 3.960 -0.007 0.000 0.265 84 G C -0.726 173.847 174.900 -0.545 0.000 1.329 84 G CA -0.691 44.098 45.100 -0.518 0.000 1.017 84 G HN 0.770 nan 8.290 nan 0.000 0.472 85 F N 0.088 119.916 119.950 -0.203 0.000 2.397 85 F HA 0.763 5.287 4.527 -0.006 0.000 0.331 85 F C -0.071 175.618 175.800 -0.185 0.000 1.090 85 F CA -0.151 57.816 58.000 -0.056 0.000 1.065 85 F CB 1.582 40.570 39.000 -0.020 0.000 1.184 85 F HN 0.378 nan 8.300 nan 0.000 0.499 86 Y N 0.087 120.587 120.300 0.333 0.000 2.406 86 Y HA 0.471 5.017 4.550 -0.007 0.000 0.340 86 Y C -0.228 175.958 175.900 0.476 0.000 0.975 86 Y CA -0.953 57.388 58.100 0.401 0.000 1.056 86 Y CB 2.393 41.095 38.460 0.404 0.000 1.210 86 Y HN 0.404 nan 8.280 nan 0.000 0.448 87 T N 4.544 119.436 114.554 0.563 0.000 2.824 87 T HA 0.487 4.832 4.350 -0.007 0.000 0.282 87 T C -1.471 173.348 174.700 0.199 0.000 0.993 87 T CA -0.553 61.739 62.100 0.320 0.000 0.967 87 T CB 1.109 70.076 68.868 0.165 0.000 0.960 87 T HN 0.397 nan 8.240 nan 0.000 0.441 88 L N 3.457 124.530 121.223 -0.251 0.000 2.307 88 L HA 0.487 4.823 4.340 -0.007 0.000 0.284 88 L C -0.599 176.201 176.870 -0.117 0.000 1.023 88 L CA -0.361 54.080 54.840 -0.664 0.000 0.810 88 L CB 0.927 42.255 42.059 -1.218 0.000 1.231 88 L HN 0.735 nan 8.230 nan 0.000 0.423 89 H N 4.507 123.539 119.070 -0.063 0.000 2.511 89 H HA 0.578 5.130 4.556 -0.007 0.000 0.328 89 H C -0.995 174.370 175.328 0.061 0.000 1.044 89 H CA -0.971 55.106 56.048 0.047 0.000 1.212 89 H CB 1.661 31.538 29.762 0.191 0.000 1.428 89 H HN 0.624 nan 8.280 nan 0.000 0.483 90 V N 5.044 124.975 119.914 0.028 0.000 2.350 90 V HA 0.331 4.447 4.120 -0.007 0.000 0.276 90 V C -0.272 175.783 176.094 -0.065 0.000 1.028 90 V CA -0.765 61.576 62.300 0.068 0.000 0.860 90 V CB 0.849 32.745 31.823 0.122 0.000 0.990 90 V HN 0.502 nan 8.190 nan 0.000 0.453 91 I N 5.004 125.563 120.570 -0.017 0.000 2.325 91 I HA 0.539 4.705 4.170 -0.007 0.000 0.291 91 I C 0.355 176.521 176.117 0.082 0.000 1.019 91 I CA -0.197 61.089 61.300 -0.024 0.000 1.302 91 I CB 0.953 38.997 38.000 0.074 0.000 1.401 91 I HN 0.767 nan 8.210 nan 0.000 0.485 92 K N 2.933 123.364 120.400 0.051 0.000 2.208 92 K HA 0.305 4.621 4.320 -0.007 0.000 0.247 92 K C 1.094 177.720 176.600 0.044 0.000 0.953 92 K CA -0.446 55.895 56.287 0.091 0.000 0.837 92 K CB 1.899 34.458 32.500 0.099 0.000 1.131 92 K HN 0.608 nan 8.250 nan 0.000 0.431 93 S N 0.184 115.916 115.700 0.053 0.000 2.440 93 S HA -0.175 4.291 4.470 -0.007 0.000 0.238 93 S C 1.062 175.620 174.600 -0.070 0.000 1.010 93 S CA 1.697 59.879 58.200 -0.030 0.000 0.972 93 S CB -0.350 62.847 63.200 -0.005 0.000 0.774 93 S HN 0.772 nan 8.310 nan 0.000 0.501 94 D N 0.318 120.677 120.400 -0.069 0.000 2.339 94 D HA 0.134 4.770 4.640 -0.007 0.000 0.217 94 D C 0.727 176.998 176.300 -0.049 0.000 1.050 94 D CA -0.279 53.667 54.000 -0.089 0.000 0.856 94 D CB -0.334 40.379 40.800 -0.145 0.000 0.922 94 D HN 0.182 nan 8.370 nan 0.000 0.518 95 L N -0.172 121.031 121.223 -0.034 0.000 4.367 95 L HA -0.183 4.152 4.340 -0.007 0.000 0.424 95 L C -0.056 176.812 176.870 -0.002 0.000 1.152 95 L CA 0.267 55.093 54.840 -0.024 0.000 0.974 95 L CB -2.098 39.943 42.059 -0.030 0.000 2.012 95 L HN 0.148 nan 8.230 nan 0.000 0.922 96 V N 1.118 121.037 119.914 0.008 0.000 2.071 96 V HA 0.187 4.303 4.120 -0.007 0.000 0.254 96 V C 1.003 177.120 176.094 0.038 0.000 1.456 96 V CA -0.611 61.706 62.300 0.028 0.000 1.383 96 V CB -0.256 31.589 31.823 0.036 0.000 1.433 96 V HN 0.350 nan 8.190 nan 0.000 0.499 97 N N 3.091 121.808 118.700 0.027 0.000 2.525 97 N HA 0.309 5.045 4.740 -0.007 0.000 0.271 97 N C 0.028 175.581 175.510 0.072 0.000 1.194 97 N CA -0.042 53.001 53.050 -0.011 0.000 0.964 97 N CB 1.268 39.665 38.487 -0.150 0.000 1.126 97 N HN 0.599 nan 8.380 nan 0.000 0.452 98 E N 0.357 120.601 120.200 0.073 0.000 2.227 98 E HA 0.327 4.673 4.350 -0.007 0.000 0.268 98 E C -0.736 175.971 176.600 0.177 0.000 0.907 98 E CA -0.642 55.825 56.400 0.111 0.000 0.786 98 E CB 2.363 32.106 29.700 0.073 0.000 1.191 98 E HN 0.456 nan 8.360 nan 0.000 0.411 99 E N 1.027 121.307 120.200 0.132 0.000 2.266 99 E HA 0.670 5.016 4.350 -0.007 0.000 0.268 99 E C -1.824 174.797 176.600 0.034 0.000 0.879 99 E CA -0.734 55.722 56.400 0.093 0.000 0.762 99 E CB 1.757 31.474 29.700 0.029 0.000 1.199 99 E HN 0.541 nan 8.360 nan 0.000 0.422 100 A N 2.370 125.195 122.820 0.008 0.000 2.587 100 A HA 0.727 5.043 4.320 -0.007 0.000 0.293 100 A C -1.107 176.515 177.584 0.064 0.000 1.087 100 A CA -0.587 51.470 52.037 0.034 0.000 0.692 100 A CB 2.254 21.279 19.000 0.042 0.000 1.291 100 A HN 0.474 nan 8.150 nan 0.000 0.407 101 T N 0.277 114.905 114.554 0.124 0.000 2.861 101 T HA 0.737 5.082 4.350 -0.007 0.000 0.287 101 T C 0.170 175.051 174.700 0.303 0.000 1.003 101 T CA 0.117 62.345 62.100 0.214 0.000 0.977 101 T CB 1.807 70.765 68.868 0.149 0.000 0.996 101 T HN 1.365 nan 8.240 nan 0.000 0.448 102 G N 1.113 110.163 108.800 0.418 0.000 3.015 102 G HA2 0.803 4.759 3.960 -0.007 0.000 0.281 102 G HA3 0.803 4.759 3.960 -0.007 0.000 0.281 102 G C -1.637 173.532 174.900 0.448 0.000 1.386 102 G CA -0.847 44.504 45.100 0.418 0.000 0.959 102 G HN 0.804 nan 8.290 nan 0.000 0.522 103 Q N -1.643 118.353 119.800 0.326 0.000 2.482 103 Q HA 0.724 5.060 4.340 -0.007 0.000 0.286 103 Q C -1.778 174.189 176.000 -0.056 0.000 1.007 103 Q CA -1.029 54.800 55.803 0.043 0.000 0.801 103 Q CB 2.324 30.836 28.738 -0.377 0.000 1.455 103 Q HN 0.951 nan 8.270 nan 0.000 0.398 104 F N -1.671 118.061 119.950 -0.363 0.000 2.662 104 F HA 0.802 5.324 4.527 -0.009 0.000 0.312 104 F C -1.327 174.139 175.800 -0.557 0.000 1.113 104 F CA -1.190 56.393 58.000 -0.696 0.000 0.951 104 F CB 1.686 40.427 39.000 -0.432 0.000 1.344 104 F HN 0.585 nan 8.300 nan 0.000 0.462 105 R N 0.817 121.105 120.500 -0.352 0.000 2.832 105 R HA 0.865 5.200 4.340 -0.007 0.000 0.271 105 R C -1.667 174.681 176.300 0.079 0.000 0.996 105 R CA -1.306 54.707 56.100 -0.145 0.000 0.977 105 R CB 2.539 32.772 30.300 -0.111 0.000 1.168 105 R HN 0.584 nan 8.270 nan 0.000 0.482 106 V N 1.979 121.934 119.914 0.067 0.000 2.680 106 V HA 0.490 4.606 4.120 -0.007 0.000 0.309 106 V C -1.244 174.907 176.094 0.094 0.000 1.052 106 V CA -0.850 61.477 62.300 0.044 0.000 0.908 106 V CB 1.488 33.332 31.823 0.035 0.000 1.001 106 V HN 0.749 nan 8.190 nan 0.000 0.431 107 Y N 3.502 123.810 120.300 0.014 0.000 2.512 107 Y HA 0.884 5.432 4.550 -0.004 0.000 0.348 107 Y C -2.933 172.969 175.900 0.004 0.000 0.990 107 Y CA -3.351 54.754 58.100 0.008 0.000 1.033 107 Y CB 1.677 40.144 38.460 0.011 0.000 1.259 107 Y HN 0.427 nan 8.280 nan 0.000 0.461 108 P HA 0.209 nan 4.420 nan 0.000 0.274 108 P C -1.033 176.354 177.300 0.145 0.000 1.237 108 P CA -0.136 63.009 63.100 0.075 0.000 0.793 108 P CB 1.689 33.429 31.700 0.067 0.000 0.977 109 E N 0.829 121.071 120.200 0.069 0.000 2.244 109 E HA 0.493 4.838 4.350 -0.007 0.000 0.266 109 E C -0.184 176.448 176.600 0.055 0.000 0.914 109 E CA -0.868 55.587 56.400 0.091 0.000 0.794 109 E CB 0.944 30.683 29.700 0.065 0.000 1.210 109 E HN 0.355 nan 8.360 nan 0.000 0.414 110 L N 0.000 121.255 121.223 0.054 0.000 2.949 110 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 110 L CA 0.000 54.860 54.840 0.033 0.000 0.813 110 L CB 0.000 42.072 42.059 0.022 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502