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 4lve_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNST NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSTPYSFGQ DATA SEQUENCE GTKLEIKR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.338 176.300 0.063 0.000 2.045 1 D CA 0.000 54.030 54.000 0.051 0.000 0.868 1 D CB 0.000 40.825 40.800 0.041 0.000 0.688 2 I N 0.999 121.619 120.570 0.083 0.000 2.428 2 I HA 0.244 4.370 4.170 -0.073 0.000 0.289 2 I C 0.136 176.296 176.117 0.071 0.000 1.019 2 I CA -0.649 60.700 61.300 0.082 0.000 1.351 2 I CB 1.287 39.349 38.000 0.103 0.000 1.412 2 I HN -0.010 nan 8.210 nan 0.000 0.513 3 V N 7.034 126.984 119.914 0.059 0.000 2.398 3 V HA 0.385 4.461 4.120 -0.073 0.000 0.286 3 V C 0.144 176.269 176.094 0.052 0.000 1.026 3 V CA -0.646 61.688 62.300 0.056 0.000 0.868 3 V CB 1.487 33.340 31.823 0.049 0.000 0.982 3 V HN 0.559 nan 8.190 nan 0.000 0.443 4 M N 3.910 123.542 119.600 0.054 0.000 2.205 4 M HA 0.509 4.946 4.480 -0.073 0.000 0.344 4 M C -0.266 176.067 176.300 0.054 0.000 1.085 4 M CA -0.140 55.182 55.300 0.038 0.000 1.001 4 M CB 1.230 33.834 32.600 0.007 0.000 1.626 4 M HN 0.556 nan 8.290 nan 0.000 0.442 5 T N 3.378 117.965 114.554 0.054 0.000 2.861 5 T HA 0.578 4.884 4.350 -0.073 0.000 0.287 5 T C -0.235 174.509 174.700 0.074 0.000 1.003 5 T CA -0.752 61.387 62.100 0.064 0.000 0.977 5 T CB 2.182 71.086 68.868 0.059 0.000 0.996 5 T HN 0.521 nan 8.240 nan 0.000 0.448 6 Q N 0.981 120.830 119.800 0.082 0.000 2.297 6 Q HA 0.783 5.079 4.340 -0.073 0.000 0.268 6 Q C -0.716 175.339 176.000 0.092 0.000 1.045 6 Q CA -1.000 54.866 55.803 0.106 0.000 0.861 6 Q CB 2.229 31.039 28.738 0.120 0.000 1.344 6 Q HN 0.568 nan 8.270 nan 0.000 0.452 7 S N 1.284 117.045 115.700 0.102 0.000 2.614 7 S HA 0.549 4.975 4.470 -0.073 0.000 0.275 7 S C -2.602 172.039 174.600 0.069 0.000 1.161 7 S CA -1.205 57.039 58.200 0.074 0.000 0.969 7 S CB 1.311 64.550 63.200 0.064 0.000 1.059 7 S HN 0.448 nan 8.310 nan 0.000 0.482 8 P HA 0.504 nan 4.420 nan 0.000 0.317 8 P C -0.378 176.949 177.300 0.045 0.000 1.307 8 P CA -0.188 62.937 63.100 0.042 0.000 0.749 8 P CB 0.816 32.534 31.700 0.030 0.000 1.377 9 D N -1.575 118.847 120.400 0.037 0.000 2.305 9 D HA 0.044 4.641 4.640 -0.073 0.000 0.206 9 D C 0.330 176.648 176.300 0.030 0.000 0.974 9 D CA 0.795 54.815 54.000 0.033 0.000 0.871 9 D CB 0.076 40.895 40.800 0.033 0.000 0.947 9 D HN 0.385 nan 8.370 nan 0.000 0.516 10 S N 0.140 115.859 115.700 0.031 0.000 2.547 10 S HA 0.677 5.103 4.470 -0.073 0.000 0.270 10 S C -1.641 172.976 174.600 0.027 0.000 1.150 10 S CA -1.112 57.108 58.200 0.033 0.000 0.850 10 S CB 2.052 65.271 63.200 0.032 0.000 1.118 10 S HN 0.057 nan 8.310 nan 0.000 0.461 11 L N -1.659 119.580 121.223 0.026 0.000 2.671 11 L HA 1.086 5.382 4.340 -0.073 0.000 0.259 11 L C -0.841 176.037 176.870 0.013 0.000 1.021 11 L CA -1.266 53.582 54.840 0.014 0.000 0.871 11 L CB 0.680 42.740 42.059 0.002 0.000 1.472 11 L HN 1.493 nan 8.230 nan 0.000 0.410 12 A N 0.581 123.403 122.820 0.004 0.000 2.486 12 A HA 0.960 5.236 4.320 -0.073 0.000 0.300 12 A C -0.741 176.838 177.584 -0.010 0.000 1.048 12 A CA -0.019 52.020 52.037 0.002 0.000 0.696 12 A CB 1.852 20.857 19.000 0.009 0.000 1.278 12 A HN 2.143 nan 8.150 nan 0.000 0.405 13 V N -0.964 118.941 119.914 -0.015 0.000 3.160 13 V HA 0.875 4.951 4.120 -0.073 0.000 0.310 13 V C -0.002 176.080 176.094 -0.020 0.000 1.181 13 V CA -0.692 61.593 62.300 -0.024 0.000 1.047 13 V CB 1.395 33.192 31.823 -0.042 0.000 1.068 13 V HN 0.911 nan 8.190 nan 0.000 0.441 14 S N 1.482 117.168 115.700 -0.023 0.000 2.603 14 S HA 0.585 5.012 4.470 -0.073 0.000 0.268 14 S C -0.007 174.578 174.600 -0.025 0.000 1.317 14 S CA -0.533 57.655 58.200 -0.019 0.000 1.012 14 S CB 0.665 63.854 63.200 -0.019 0.000 0.926 14 S HN 0.680 nan 8.310 nan 0.000 0.539 15 L N 1.982 123.194 121.223 -0.018 0.000 2.499 15 L HA 0.283 4.580 4.340 -0.073 0.000 0.273 15 L C 1.545 178.397 176.870 -0.030 0.000 1.195 15 L CA 0.591 55.418 54.840 -0.022 0.000 0.882 15 L CB -0.265 41.787 42.059 -0.012 0.000 1.133 15 L HN 1.080 nan 8.230 nan 0.000 0.483 16 G N 1.478 110.252 108.800 -0.043 0.000 2.195 16 G HA2 -0.189 3.728 3.960 -0.073 0.000 0.246 16 G HA3 -0.189 3.728 3.960 -0.073 0.000 0.246 16 G C 0.248 175.113 174.900 -0.057 0.000 0.984 16 G CA -0.319 44.752 45.100 -0.048 0.000 0.633 16 G HN 0.538 nan 8.290 nan 0.000 0.525 17 E N 0.497 120.662 120.200 -0.058 0.000 2.254 17 E HA 0.542 4.848 4.350 -0.073 0.000 0.261 17 E C 0.946 177.496 176.600 -0.085 0.000 1.051 17 E CA -0.630 55.733 56.400 -0.062 0.000 0.902 17 E CB 0.754 30.425 29.700 -0.049 0.000 1.168 17 E HN 0.752 nan 8.360 nan 0.000 0.423 18 R N -0.571 119.877 120.500 -0.086 0.000 2.532 18 R HA 0.786 5.083 4.340 -0.073 0.000 0.272 18 R C -0.677 175.558 176.300 -0.108 0.000 1.032 18 R CA -0.793 55.241 56.100 -0.110 0.000 1.089 18 R CB 0.932 31.171 30.300 -0.101 0.000 1.098 18 R HN 0.372 nan 8.270 nan 0.000 0.526 19 A N 0.907 123.643 122.820 -0.140 0.000 2.515 19 A HA 0.589 4.865 4.320 -0.073 0.000 0.298 19 A C -0.999 176.488 177.584 -0.162 0.000 1.059 19 A CA -0.726 51.230 52.037 -0.135 0.000 0.698 19 A CB 2.144 21.058 19.000 -0.143 0.000 1.289 19 A HN 0.885 nan 8.150 nan 0.000 0.404 20 T N -0.482 113.993 114.554 -0.131 0.000 2.921 20 T HA 0.735 5.042 4.350 -0.073 0.000 0.297 20 T C -0.742 173.895 174.700 -0.106 0.000 1.013 20 T CA -0.334 61.684 62.100 -0.137 0.000 0.990 20 T CB 0.746 69.560 68.868 -0.091 0.000 1.023 20 T HN 0.507 nan 8.240 nan 0.000 0.447 21 I N 3.220 123.708 120.570 -0.137 0.000 2.433 21 I HA 0.441 4.568 4.170 -0.073 0.000 0.292 21 I C 0.060 176.238 176.117 0.101 0.000 1.001 21 I CA -0.931 60.352 61.300 -0.028 0.000 1.119 21 I CB 1.838 39.808 38.000 -0.050 0.000 1.289 21 I HN 0.697 nan 8.210 nan 0.000 0.438 22 N N 5.056 123.864 118.700 0.180 0.000 2.430 22 N HA 0.509 5.205 4.740 -0.073 0.000 0.298 22 N C -1.713 173.985 175.510 0.315 0.000 1.130 22 N CA -0.280 52.917 53.050 0.246 0.000 0.894 22 N CB 2.343 40.912 38.487 0.138 0.000 1.209 22 N HN 0.687 nan 8.380 nan 0.000 0.503 23 c N 3.407 122.206 118.600 0.332 0.000 2.551 23 c HA 0.514 5.040 4.570 -0.073 0.000 0.332 23 c C -1.260 172.952 174.090 0.203 0.000 1.139 23 c CA -0.771 55.688 56.329 0.216 0.000 1.328 23 c CB 0.474 43.022 42.510 0.064 0.000 1.903 23 c HN 0.618 nan 8.230 nan 0.000 0.459 24 K N 3.624 124.102 120.400 0.130 0.000 2.207 24 K HA 0.616 4.892 4.320 -0.073 0.000 0.255 24 K C -0.255 176.401 176.600 0.094 0.000 0.941 24 K CA -0.080 56.278 56.287 0.118 0.000 0.825 24 K CB 2.056 34.604 32.500 0.079 0.000 1.119 24 K HN 0.886 nan 8.250 nan 0.000 0.430 25 S N -0.928 114.835 115.700 0.105 0.000 2.473 25 S HA 0.162 4.588 4.470 -0.073 0.000 0.307 25 S C 0.817 175.450 174.600 0.056 0.000 1.094 25 S CA -0.665 57.578 58.200 0.073 0.000 1.070 25 S CB 1.440 64.691 63.200 0.084 0.000 1.019 25 S HN 0.502 nan 8.310 nan 0.000 0.480 26 S N 2.471 118.200 115.700 0.047 0.000 2.584 26 S HA 0.013 4.439 4.470 -0.073 0.000 0.240 26 S C 1.033 175.653 174.600 0.033 0.000 0.975 26 S CA 0.475 58.699 58.200 0.039 0.000 0.949 26 S CB -0.998 62.226 63.200 0.039 0.000 0.761 26 S HN 1.312 nan 8.310 nan 0.000 0.536 27 S N 0.781 116.519 115.700 0.064 0.000 1.550 27 S HA -0.246 4.180 4.470 -0.073 0.000 0.244 27 S C 0.872 175.497 174.600 0.042 0.000 0.802 27 S CA 1.130 59.359 58.200 0.048 0.000 1.269 27 S CB -1.845 61.385 63.200 0.049 0.000 1.512 27 S HN 0.774 nan 8.310 nan 0.000 0.512 28 N N 0.412 119.146 118.700 0.056 0.000 2.171 28 N HA 0.221 4.917 4.740 -0.073 0.000 0.212 28 N C 0.285 175.800 175.510 0.008 0.000 1.184 28 N CA 0.936 53.999 53.050 0.021 0.000 0.888 28 N CB 0.741 39.234 38.487 0.011 0.000 1.038 28 N HN 0.401 nan 8.380 nan 0.000 0.517 29 S N 0.708 116.433 115.700 0.041 0.000 3.682 29 S HA -0.165 4.261 4.470 -0.073 0.000 0.354 29 S C -0.347 174.269 174.600 0.027 0.000 1.034 29 S CA 1.047 59.267 58.200 0.032 0.000 1.084 29 S CB -2.130 61.076 63.200 0.009 0.000 0.903 29 S HN 0.629 nan 8.310 nan 0.000 0.470 30 T N 0.212 114.804 114.554 0.064 0.000 2.907 30 T HA 0.628 4.935 4.350 -0.073 0.000 0.292 30 T C -0.709 174.120 174.700 0.215 0.000 1.043 30 T CA -1.000 61.117 62.100 0.028 0.000 1.003 30 T CB 1.385 70.097 68.868 -0.260 0.000 1.084 30 T HN 0.239 nan 8.240 nan 0.000 0.483 31 N N 1.699 120.536 118.700 0.228 0.000 2.434 31 N HA 0.207 4.903 4.740 -0.073 0.000 0.272 31 N C -1.151 174.516 175.510 0.262 0.000 1.040 31 N CA -0.358 52.874 53.050 0.304 0.000 0.956 31 N CB 0.829 39.544 38.487 0.380 0.000 1.108 31 N HN 0.591 nan 8.380 nan 0.000 0.481 32 Y N 2.119 122.394 120.300 -0.041 0.000 2.735 32 Y HA 0.219 4.725 4.550 -0.072 0.000 0.354 32 Y C 0.263 175.589 175.900 -0.957 0.000 1.288 32 Y CA -0.258 57.513 58.100 -0.549 0.000 1.836 32 Y CB -0.013 38.195 38.460 -0.419 0.000 1.920 32 Y HN 0.267 nan 8.280 nan 0.000 0.438 33 L N 1.375 122.255 121.223 -0.571 0.000 2.381 33 L HA 0.938 5.234 4.340 -0.073 0.000 0.268 33 L C -0.900 175.807 176.870 -0.272 0.000 0.997 33 L CA -0.640 53.848 54.840 -0.587 0.000 0.818 33 L CB 1.726 43.162 42.059 -1.038 0.000 1.310 33 L HN 0.287 nan 8.230 nan 0.000 0.416 34 A N 3.560 126.219 122.820 -0.269 0.000 2.556 34 A HA 0.791 5.067 4.320 -0.073 0.000 0.294 34 A C -2.336 175.063 177.584 -0.308 0.000 1.091 34 A CA -0.512 51.454 52.037 -0.118 0.000 0.704 34 A CB 1.249 20.275 19.000 0.043 0.000 1.300 34 A HN 0.716 nan 8.150 nan 0.000 0.406 35 W N -0.099 121.166 121.300 -0.059 0.000 2.702 35 W HA 0.692 5.321 4.660 -0.052 0.000 0.331 35 W C -1.302 175.199 176.519 -0.030 0.000 1.049 35 W CA 0.032 57.404 57.345 0.046 0.000 1.230 35 W CB 1.707 31.207 29.460 0.066 0.000 1.408 35 W HN 0.608 nan 8.180 nan 0.000 0.492 36 Y N 1.127 121.594 120.300 0.277 0.000 2.524 36 Y HA 0.400 4.906 4.550 -0.074 0.000 0.344 36 Y C -0.141 175.865 175.900 0.176 0.000 1.012 36 Y CA -1.529 56.683 58.100 0.186 0.000 1.068 36 Y CB 2.165 40.727 38.460 0.169 0.000 1.249 36 Y HN 0.293 nan 8.280 nan 0.000 0.468 37 Q N 2.603 122.488 119.800 0.141 0.000 2.331 37 Q HA 0.381 4.677 4.340 -0.073 0.000 0.267 37 Q C -1.508 174.460 176.000 -0.054 0.000 1.006 37 Q CA -0.836 54.847 55.803 -0.200 0.000 0.818 37 Q CB 1.736 30.304 28.738 -0.284 0.000 1.276 37 Q HN 0.813 nan 8.270 nan 0.000 0.450 38 Q N 2.319 122.079 119.800 -0.068 0.000 2.310 38 Q HA 0.554 4.850 4.340 -0.073 0.000 0.270 38 Q C -1.589 174.405 176.000 -0.009 0.000 1.025 38 Q CA -0.352 55.473 55.803 0.036 0.000 0.772 38 Q CB 1.430 30.273 28.738 0.176 0.000 1.253 38 Q HN 0.578 nan 8.270 nan 0.000 0.450 39 K N 3.394 123.791 120.400 -0.006 0.000 2.123 39 K HA 0.628 4.904 4.320 -0.073 0.000 0.248 39 K C -2.710 173.900 176.600 0.017 0.000 0.969 39 K CA -1.639 54.649 56.287 0.003 0.000 0.882 39 K CB 0.351 32.852 32.500 0.002 0.000 1.080 39 K HN 0.641 nan 8.250 nan 0.000 0.441 40 P HA 0.140 nan 4.420 nan 0.000 0.265 40 P C 0.769 178.076 177.300 0.012 0.000 1.193 40 P CA 1.566 64.678 63.100 0.020 0.000 0.765 40 P CB 0.684 32.397 31.700 0.022 0.000 0.823 41 G N 1.760 110.565 108.800 0.007 0.000 2.162 41 G HA2 -0.220 3.697 3.960 -0.073 0.000 0.260 41 G HA3 -0.220 3.697 3.960 -0.073 0.000 0.260 41 G C -0.070 174.829 174.900 -0.002 0.000 0.976 41 G CA 0.036 45.137 45.100 0.002 0.000 0.655 41 G HN 0.667 nan 8.290 nan 0.000 0.533 42 Q N -0.309 119.490 119.800 -0.002 0.000 2.495 42 Q HA 0.586 4.882 4.340 -0.073 0.000 0.287 42 Q C -2.691 173.303 176.000 -0.009 0.000 1.078 42 Q CA -1.921 53.879 55.803 -0.005 0.000 0.793 42 Q CB 3.039 31.777 28.738 0.000 0.000 1.459 42 Q HN 0.242 nan 8.270 nan 0.000 0.422 43 P HA 0.263 nan 4.420 nan 0.000 0.278 43 P C -2.640 174.664 177.300 0.006 0.000 1.258 43 P CA -1.541 61.542 63.100 -0.029 0.000 0.811 43 P CB 0.327 32.007 31.700 -0.033 0.000 1.063 44 P HA 0.088 nan 4.420 nan 0.000 0.267 44 P C -0.476 176.958 177.300 0.223 0.000 1.200 44 P CA 0.374 63.544 63.100 0.116 0.000 0.772 44 P CB 0.514 32.247 31.700 0.055 0.000 0.855 45 K N 2.264 122.804 120.400 0.233 0.000 2.345 45 K HA 0.316 4.593 4.320 -0.073 0.000 0.255 45 K C -0.179 176.433 176.600 0.019 0.000 0.934 45 K CA -1.292 55.074 56.287 0.133 0.000 0.801 45 K CB 1.683 34.194 32.500 0.020 0.000 1.137 45 K HN 0.373 nan 8.250 nan 0.000 0.424 46 L N 3.678 124.788 121.223 -0.187 0.000 2.601 46 L HA -0.094 4.202 4.340 -0.073 0.000 0.277 46 L C 0.684 177.376 176.870 -0.297 0.000 1.219 46 L CA 0.489 54.983 54.840 -0.577 0.000 0.915 46 L CB 0.107 41.878 42.059 -0.480 0.000 1.160 46 L HN 0.703 nan 8.230 nan 0.000 0.494 47 L N 6.132 127.197 121.223 -0.264 0.000 2.526 47 L HA 0.515 4.811 4.340 -0.073 0.000 0.210 47 L C 0.157 177.007 176.870 -0.033 0.000 1.048 47 L CA 0.804 55.565 54.840 -0.132 0.000 0.852 47 L CB 0.340 42.342 42.059 -0.094 0.000 1.128 47 L HN 0.547 nan 8.230 nan 0.000 0.482 48 I N -0.579 120.013 120.570 0.038 0.000 2.752 48 I HA 0.297 4.423 4.170 -0.073 0.000 0.295 48 I C -1.491 174.710 176.117 0.139 0.000 1.219 48 I CA -0.938 60.425 61.300 0.105 0.000 1.030 48 I CB 2.224 40.328 38.000 0.173 0.000 1.259 48 I HN 0.041 nan 8.210 nan 0.000 0.423 49 Y N 0.719 120.975 120.300 -0.073 0.000 2.638 49 Y HA 0.581 5.087 4.550 -0.072 0.000 0.339 49 Y C -0.398 175.497 175.900 -0.008 0.000 1.084 49 Y CA -2.247 55.744 58.100 -0.182 0.000 1.068 49 Y CB 0.460 38.618 38.460 -0.503 0.000 1.294 49 Y HN 0.734 nan 8.280 nan 0.000 0.480 50 W N 0.872 122.261 121.300 0.148 0.000 3.834 50 W HA -0.209 4.406 4.660 -0.075 0.000 0.320 50 W C 1.239 177.752 176.519 -0.011 0.000 1.201 50 W CA 1.255 58.590 57.345 -0.016 0.000 0.701 50 W CB -1.537 27.880 29.460 -0.072 0.000 2.264 50 W HN 1.376 nan 8.180 nan 0.000 1.413 51 A N -2.201 120.735 122.820 0.194 0.000 3.870 51 A HA -0.445 3.831 4.320 -0.073 0.000 0.246 51 A C 1.460 179.203 177.584 0.264 0.000 0.669 51 A CA 2.902 55.081 52.037 0.237 0.000 1.221 51 A CB -2.071 17.156 19.000 0.379 0.000 1.199 51 A HN 1.310 nan 8.150 nan 0.000 0.685 52 S N -2.614 113.184 115.700 0.164 0.000 2.817 52 S HA 0.387 4.813 4.470 -0.073 0.000 0.262 52 S C 0.277 174.875 174.600 -0.004 0.000 1.051 52 S CA 0.895 59.152 58.200 0.095 0.000 1.185 52 S CB 0.043 63.299 63.200 0.093 0.000 1.152 52 S HN 0.881 nan 8.310 nan 0.000 0.653 53 T N 3.399 117.888 114.554 -0.109 0.000 2.761 53 T HA 0.376 4.682 4.350 -0.073 0.000 0.296 53 T C -0.163 174.339 174.700 -0.330 0.000 0.934 53 T CA -0.229 61.695 62.100 -0.293 0.000 1.091 53 T CB 0.911 69.421 68.868 -0.596 0.000 0.896 53 T HN 0.327 nan 8.240 nan 0.000 0.515 54 R N 2.243 122.652 120.500 -0.151 0.000 2.390 54 R HA 0.244 4.540 4.340 -0.073 0.000 0.291 54 R C 0.314 176.614 176.300 0.002 0.000 1.070 54 R CA -0.572 55.498 56.100 -0.049 0.000 1.014 54 R CB 0.563 30.869 30.300 0.010 0.000 1.007 54 R HN 0.533 nan 8.270 nan 0.000 0.466 55 E N 1.732 121.983 120.200 0.084 0.000 2.392 55 E HA 0.079 4.386 4.350 -0.073 0.000 0.256 55 E C -0.798 175.850 176.600 0.080 0.000 1.145 55 E CA 0.091 56.593 56.400 0.171 0.000 0.929 55 E CB 0.898 30.652 29.700 0.090 0.000 0.998 55 E HN 0.537 nan 8.360 nan 0.000 0.442 56 S N 1.373 117.117 115.700 0.073 0.000 2.560 56 S HA 0.382 4.808 4.470 -0.073 0.000 0.284 56 S C 1.073 175.687 174.600 0.023 0.000 1.327 56 S CA 0.454 58.680 58.200 0.043 0.000 1.055 56 S CB 0.411 63.631 63.200 0.033 0.000 0.868 56 S HN 0.869 nan 8.310 nan 0.000 0.506 57 G N 1.328 110.144 108.800 0.026 0.000 2.267 57 G HA2 -0.269 3.647 3.960 -0.073 0.000 0.257 57 G HA3 -0.269 3.647 3.960 -0.073 0.000 0.257 57 G C 0.173 175.091 174.900 0.029 0.000 0.998 57 G CA 0.087 45.200 45.100 0.022 0.000 0.620 57 G HN 0.754 nan 8.290 nan 0.000 0.529 58 V N 4.389 124.319 119.914 0.026 0.000 2.470 58 V HA 0.368 4.444 4.120 -0.073 0.000 0.276 58 V C -0.694 175.466 176.094 0.109 0.000 1.040 58 V CA -0.859 61.462 62.300 0.035 0.000 1.008 58 V CB 0.989 32.804 31.823 -0.013 0.000 0.990 58 V HN 0.361 nan 8.190 nan 0.000 0.477 59 P HA 0.077 nan 4.420 nan 0.000 0.269 59 P C 0.047 177.462 177.300 0.192 0.000 1.209 59 P CA -0.224 62.985 63.100 0.181 0.000 0.776 59 P CB 0.746 32.570 31.700 0.206 0.000 0.876 60 D N 2.194 122.649 120.400 0.091 0.000 2.378 60 D HA -0.153 4.443 4.640 -0.073 0.000 0.222 60 D C 1.392 177.692 176.300 -0.000 0.000 0.980 60 D CA 0.864 54.895 54.000 0.052 0.000 0.907 60 D CB -0.456 40.355 40.800 0.019 0.000 0.899 60 D HN 0.358 nan 8.370 nan 0.000 0.527 61 R N -0.694 119.773 120.500 -0.055 0.000 2.152 61 R HA 0.007 4.303 4.340 -0.073 0.000 0.232 61 R C 0.120 176.200 176.300 -0.367 0.000 1.117 61 R CA 0.455 56.406 56.100 -0.249 0.000 0.981 61 R CB -0.270 29.788 30.300 -0.404 0.000 0.870 61 R HN 0.209 nan 8.270 nan 0.000 0.451 62 F N 0.746 120.662 119.950 -0.057 0.000 2.404 62 F HA 0.191 4.696 4.527 -0.036 0.000 0.345 62 F C 0.474 176.220 175.800 -0.090 0.000 1.110 62 F CA -0.347 57.600 58.000 -0.088 0.000 1.130 62 F CB 1.560 40.529 39.000 -0.052 0.000 1.129 62 F HN -0.130 nan 8.300 nan 0.000 0.500 63 S N 1.191 116.909 115.700 0.031 0.000 2.543 63 S HA 0.789 5.215 4.470 -0.073 0.000 0.273 63 S C -0.795 173.767 174.600 -0.064 0.000 1.152 63 S CA -0.897 57.299 58.200 -0.007 0.000 0.910 63 S CB 1.255 64.441 63.200 -0.022 0.000 1.105 63 S HN 0.941 nan 8.310 nan 0.000 0.465 64 G N 0.803 109.596 108.800 -0.012 0.000 2.454 64 G HA2 0.793 4.709 3.960 -0.073 0.000 0.329 64 G HA3 0.793 4.709 3.960 -0.073 0.000 0.329 64 G C -0.467 174.502 174.900 0.115 0.000 1.177 64 G CA -0.422 44.696 45.100 0.030 0.000 0.951 64 G HN 1.693 nan 8.290 nan 0.000 0.485 65 S N -1.134 114.675 115.700 0.181 0.000 2.656 65 S HA 0.948 5.374 4.470 -0.073 0.000 0.273 65 S C -0.111 174.611 174.600 0.203 0.000 1.168 65 S CA 0.017 58.309 58.200 0.153 0.000 0.817 65 S CB 1.634 64.868 63.200 0.056 0.000 1.146 65 S HN 2.613 nan 8.310 nan 0.000 0.475 66 G N -0.253 108.567 108.800 0.034 0.000 2.440 66 G HA2 0.419 4.335 3.960 -0.073 0.000 0.684 66 G HA3 0.419 4.335 3.960 -0.073 0.000 0.684 66 G C -0.663 173.988 174.900 -0.415 0.000 1.309 66 G CA -0.145 44.808 45.100 -0.245 0.000 0.931 66 G HN 1.874 nan 8.290 nan 0.000 0.612 67 S N -0.947 114.322 115.700 -0.719 0.000 2.537 67 S HA 0.808 5.235 4.470 -0.073 0.000 0.271 67 S C 1.058 175.367 174.600 -0.486 0.000 1.148 67 S CA 1.337 59.261 58.200 -0.459 0.000 0.868 67 S CB 1.021 64.121 63.200 -0.167 0.000 1.115 67 S HN 2.974 nan 8.310 nan 0.000 0.461 68 G N 2.788 111.478 108.800 -0.182 0.000 3.879 68 G HA2 -0.339 3.577 3.960 -0.073 0.000 0.318 68 G HA3 -0.339 3.577 3.960 -0.073 0.000 0.318 68 G C 0.820 175.715 174.900 -0.008 0.000 1.344 68 G CA 1.523 46.571 45.100 -0.087 0.000 1.024 68 G HN 2.024 nan 8.290 nan 0.000 0.681 69 T N -2.489 112.006 114.554 -0.097 0.000 3.111 69 T HA 0.466 4.772 4.350 -0.073 0.000 0.284 69 T C -0.129 174.573 174.700 0.003 0.000 0.983 69 T CA 1.087 63.209 62.100 0.038 0.000 0.900 69 T CB 0.803 69.681 68.868 0.016 0.000 1.132 69 T HN 0.682 nan 8.240 nan 0.000 0.531 70 D N 0.344 120.578 120.400 -0.277 0.000 2.620 70 D HA 0.470 5.066 4.640 -0.073 0.000 0.252 70 D C -1.540 174.499 176.300 -0.434 0.000 1.207 70 D CA -0.342 53.549 54.000 -0.182 0.000 0.884 70 D CB 1.278 41.999 40.800 -0.132 0.000 1.262 70 D HN 0.123 nan 8.370 nan 0.000 0.552 71 F N 0.637 120.656 119.950 0.116 0.000 2.593 71 F HA 0.511 4.992 4.527 -0.077 0.000 0.320 71 F C 0.479 176.461 175.800 0.303 0.000 1.060 71 F CA -0.563 57.563 58.000 0.209 0.000 0.940 71 F CB 2.528 41.682 39.000 0.256 0.000 1.268 71 F HN -0.037 nan 8.300 nan 0.000 0.475 72 T N 2.656 117.485 114.554 0.458 0.000 2.921 72 T HA 0.481 4.787 4.350 -0.073 0.000 0.297 72 T C -1.622 173.048 174.700 -0.050 0.000 1.013 72 T CA -0.443 61.791 62.100 0.223 0.000 0.990 72 T CB 1.685 70.598 68.868 0.075 0.000 1.023 72 T HN 0.447 nan 8.240 nan 0.000 0.447 73 L N 3.357 124.278 121.223 -0.504 0.000 2.289 73 L HA 0.747 5.043 4.340 -0.073 0.000 0.285 73 L C -0.337 176.258 176.870 -0.457 0.000 1.049 73 L CA 0.396 54.702 54.840 -0.890 0.000 0.804 73 L CB 1.244 42.280 42.059 -1.705 0.000 1.195 73 L HN 0.635 nan 8.230 nan 0.000 0.428 74 T N 6.150 120.508 114.554 -0.325 0.000 2.876 74 T HA 0.624 4.931 4.350 -0.073 0.000 0.289 74 T C -0.491 174.046 174.700 -0.272 0.000 1.014 74 T CA -0.211 61.742 62.100 -0.245 0.000 0.986 74 T CB 1.210 69.980 68.868 -0.164 0.000 1.021 74 T HN 0.434 nan 8.240 nan 0.000 0.458 75 I N 2.695 123.084 120.570 -0.302 0.000 2.448 75 I HA 0.183 4.309 4.170 -0.073 0.000 0.281 75 I C 1.435 177.380 176.117 -0.288 0.000 1.027 75 I CA -0.586 60.467 61.300 -0.412 0.000 1.111 75 I CB 1.888 39.604 38.000 -0.473 0.000 1.236 75 I HN 0.779 nan 8.210 nan 0.000 0.452 76 S N 2.877 118.422 115.700 -0.257 0.000 2.382 76 S HA -0.018 4.408 4.470 -0.073 0.000 0.228 76 S C 0.805 175.312 174.600 -0.155 0.000 1.027 76 S CA 0.532 58.627 58.200 -0.174 0.000 0.991 76 S CB -0.045 63.071 63.200 -0.141 0.000 0.823 76 S HN 0.535 nan 8.310 nan 0.000 0.469 77 S N 1.835 117.426 115.700 -0.182 0.000 2.652 77 S HA 0.484 4.910 4.470 -0.073 0.000 0.252 77 S C -0.864 173.646 174.600 -0.150 0.000 1.219 77 S CA -0.749 57.370 58.200 -0.136 0.000 1.151 77 S CB 1.271 64.409 63.200 -0.104 0.000 1.080 77 S HN 0.443 nan 8.310 nan 0.000 0.481 78 L N 4.037 125.183 121.223 -0.129 0.000 2.559 78 L HA 0.189 4.485 4.340 -0.073 0.000 0.274 78 L C -0.020 176.814 176.870 -0.060 0.000 1.205 78 L CA 1.309 56.086 54.840 -0.106 0.000 0.907 78 L CB 0.184 42.198 42.059 -0.075 0.000 1.153 78 L HN 0.611 nan 8.230 nan 0.000 0.490 79 Q N 3.400 123.178 119.800 -0.036 0.000 2.387 79 Q HA 0.514 4.811 4.340 -0.073 0.000 0.273 79 Q C 0.878 176.899 176.000 0.034 0.000 1.089 79 Q CA -0.282 55.521 55.803 -0.000 0.000 0.824 79 Q CB 1.796 30.539 28.738 0.008 0.000 1.367 79 Q HN 0.823 nan 8.270 nan 0.000 0.443 80 A N 1.567 124.407 122.820 0.034 0.000 1.958 80 A HA -0.250 4.027 4.320 -0.073 0.000 0.221 80 A C 1.592 179.217 177.584 0.068 0.000 1.178 80 A CA 2.172 54.236 52.037 0.045 0.000 0.642 80 A CB -0.445 18.576 19.000 0.034 0.000 0.816 80 A HN 0.823 nan 8.150 nan 0.000 0.453 81 E N -0.138 120.110 120.200 0.080 0.000 2.511 81 E HA -0.116 4.190 4.350 -0.073 0.000 0.196 81 E C -0.066 176.630 176.600 0.161 0.000 1.066 81 E CA 0.905 57.366 56.400 0.102 0.000 0.871 81 E CB -0.359 29.398 29.700 0.095 0.000 0.863 81 E HN 0.579 nan 8.360 nan 0.000 0.520 82 D N 1.172 121.687 120.400 0.191 0.000 2.340 82 D HA 0.038 4.635 4.640 -0.073 0.000 0.220 82 D C 0.169 176.656 176.300 0.312 0.000 1.039 82 D CA 0.073 54.266 54.000 0.322 0.000 0.866 82 D CB 0.593 41.544 40.800 0.252 0.000 0.913 82 D HN 0.003 nan 8.370 nan 0.000 0.523 83 V N 1.519 121.547 119.914 0.190 0.000 2.403 83 V HA 0.433 4.509 4.120 -0.073 0.000 0.265 83 V C 0.576 176.757 176.094 0.144 0.000 1.034 83 V CA 0.145 62.542 62.300 0.162 0.000 1.036 83 V CB 0.064 31.946 31.823 0.099 0.000 1.032 83 V HN 0.217 nan 8.190 nan 0.000 0.478 84 A N 4.926 127.854 122.820 0.180 0.000 2.483 84 A HA 0.804 5.080 4.320 -0.073 0.000 0.306 84 A C -1.273 176.333 177.584 0.037 0.000 1.137 84 A CA -0.512 51.545 52.037 0.034 0.000 0.626 84 A CB 1.213 20.128 19.000 -0.142 0.000 1.352 84 A HN 0.404 nan 8.150 nan 0.000 0.508 85 V N 0.671 120.535 119.914 -0.084 0.000 2.435 85 V HA 0.562 4.638 4.120 -0.073 0.000 0.290 85 V C -1.339 174.638 176.094 -0.196 0.000 1.030 85 V CA -0.268 62.005 62.300 -0.045 0.000 0.881 85 V CB 0.871 32.695 31.823 0.003 0.000 0.983 85 V HN 0.646 nan 8.190 nan 0.000 0.445 86 Y N 3.749 124.026 120.300 -0.039 0.000 2.409 86 Y HA 0.713 5.228 4.550 -0.058 0.000 0.339 86 Y C -0.509 175.384 175.900 -0.012 0.000 1.033 86 Y CA -0.838 57.336 58.100 0.124 0.000 1.094 86 Y CB 1.613 40.198 38.460 0.207 0.000 1.210 86 Y HN 0.530 nan 8.280 nan 0.000 0.456 87 Y N 0.983 121.534 120.300 0.418 0.000 2.499 87 Y HA 0.571 5.079 4.550 -0.070 0.000 0.347 87 Y C -0.052 175.836 175.900 -0.019 0.000 0.987 87 Y CA -1.563 56.667 58.100 0.217 0.000 1.044 87 Y CB 1.460 40.048 38.460 0.214 0.000 1.245 87 Y HN 0.764 nan 8.280 nan 0.000 0.461 88 c N 1.204 119.656 118.600 -0.246 0.000 2.358 88 c HA 0.865 5.391 4.570 -0.073 0.000 0.354 88 c C -0.584 173.114 174.090 -0.653 0.000 1.183 88 c CA -0.626 55.215 56.329 -0.814 0.000 2.150 88 c CB 1.264 43.037 42.510 -1.228 0.000 2.361 88 c HN 0.927 nan 8.230 nan 0.000 0.535 89 Q N 1.234 120.655 119.800 -0.631 0.000 2.345 89 Q HA 0.548 4.844 4.340 -0.073 0.000 0.275 89 Q C -1.595 174.234 176.000 -0.284 0.000 1.063 89 Q CA -0.173 55.328 55.803 -0.504 0.000 0.819 89 Q CB 2.194 30.544 28.738 -0.647 0.000 1.356 89 Q HN 0.934 nan 8.270 nan 0.000 0.418 90 Q N 1.843 121.555 119.800 -0.146 0.000 2.312 90 Q HA 0.402 4.698 4.340 -0.073 0.000 0.263 90 Q C -1.358 174.639 176.000 -0.006 0.000 0.995 90 Q CA -0.445 55.274 55.803 -0.140 0.000 0.853 90 Q CB 0.988 29.687 28.738 -0.064 0.000 1.300 90 Q HN 0.683 nan 8.270 nan 0.000 0.448 91 Y N 0.652 120.887 120.300 -0.108 0.000 2.685 91 Y HA 0.353 4.858 4.550 -0.074 0.000 0.257 91 Y C -0.342 175.553 175.900 -0.008 0.000 1.053 91 Y CA -1.129 56.652 58.100 -0.532 0.000 1.106 91 Y CB -0.403 37.464 38.460 -0.989 0.000 1.193 91 Y HN 0.729 nan 8.280 nan 0.000 0.602 92 Y N 2.080 122.369 120.300 -0.018 0.000 2.231 92 Y HA 0.275 4.781 4.550 -0.072 0.000 0.294 92 Y C 0.438 176.377 175.900 0.065 0.000 1.120 92 Y CA 0.722 58.766 58.100 -0.094 0.000 1.141 92 Y CB 0.327 38.718 38.460 -0.115 0.000 1.022 92 Y HN 0.215 nan 8.280 nan 0.000 0.523 93 S N -0.169 115.662 115.700 0.218 0.000 2.548 93 S HA 0.427 4.853 4.470 -0.073 0.000 0.276 93 S C -0.425 174.297 174.600 0.204 0.000 1.129 93 S CA -0.419 57.847 58.200 0.110 0.000 0.931 93 S CB 1.132 64.344 63.200 0.019 0.000 1.068 93 S HN 0.387 nan 8.310 nan 0.000 0.480 94 T N 0.424 114.984 114.554 0.010 0.000 2.918 94 T HA 0.512 4.819 4.350 -0.073 0.000 0.302 94 T C -2.644 172.024 174.700 -0.054 0.000 1.045 94 T CA -1.029 60.961 62.100 -0.183 0.000 1.114 94 T CB -0.563 68.111 68.868 -0.324 0.000 0.965 94 T HN 0.484 nan 8.240 nan 0.000 0.540 95 P HA 0.240 nan 4.420 nan 0.000 0.276 95 P C -0.649 176.696 177.300 0.075 0.000 1.235 95 P CA -0.540 62.518 63.100 -0.070 0.000 0.772 95 P CB 0.097 31.782 31.700 -0.024 0.000 0.871 96 Y N 0.858 121.207 120.300 0.081 0.000 2.480 96 Y HA 0.343 4.850 4.550 -0.072 0.000 0.338 96 Y C 1.343 177.320 175.900 0.128 0.000 1.220 96 Y CA -0.326 57.850 58.100 0.127 0.000 1.430 96 Y CB 0.134 38.693 38.460 0.165 0.000 1.311 96 Y HN 0.349 nan 8.280 nan 0.000 0.575 97 S N 1.334 117.224 115.700 0.316 0.000 2.564 97 S HA 0.779 5.205 4.470 -0.073 0.000 0.274 97 S C -1.322 173.448 174.600 0.284 0.000 1.124 97 S CA -0.963 57.395 58.200 0.263 0.000 0.869 97 S CB 1.629 64.927 63.200 0.163 0.000 1.105 97 S HN 0.244 nan 8.310 nan 0.000 0.472 98 F N 0.926 120.865 119.950 -0.018 0.000 2.450 98 F HA 0.778 5.262 4.527 -0.072 0.000 0.328 98 F C 1.270 177.093 175.800 0.039 0.000 1.068 98 F CA -0.074 57.912 58.000 -0.024 0.000 1.007 98 F CB 1.432 40.378 39.000 -0.091 0.000 1.251 98 F HN 0.991 nan 8.300 nan 0.000 0.492 99 G N 0.194 109.128 108.800 0.224 0.000 2.563 99 G HA2 0.273 4.189 3.960 -0.073 0.000 0.283 99 G HA3 0.273 4.189 3.960 -0.073 0.000 0.283 99 G C 0.281 175.359 174.900 0.296 0.000 1.309 99 G CA -0.398 44.808 45.100 0.177 0.000 1.022 99 G HN 0.592 nan 8.290 nan 0.000 0.501 100 Q N -0.461 119.457 119.800 0.196 0.000 2.472 100 Q HA 0.241 4.537 4.340 -0.073 0.000 0.208 100 Q C 0.778 176.886 176.000 0.179 0.000 0.958 100 Q CA 0.927 56.852 55.803 0.202 0.000 0.932 100 Q CB -0.180 28.629 28.738 0.118 0.000 1.007 100 Q HN 1.793 nan 8.270 nan 0.000 0.508 101 G N 0.313 109.103 108.800 -0.016 0.000 2.788 101 G HA2 -0.108 3.808 3.960 -0.073 0.000 0.686 101 G HA3 -0.108 3.808 3.960 -0.073 0.000 0.686 101 G C -0.925 173.833 174.900 -0.236 0.000 1.147 101 G CA -0.288 44.465 45.100 -0.579 0.000 0.755 101 G HN 0.177 nan 8.290 nan 0.000 0.634 102 T N 2.840 117.273 114.554 -0.202 0.000 2.840 102 T HA 0.517 4.824 4.350 -0.073 0.000 0.287 102 T C 0.150 174.882 174.700 0.053 0.000 0.991 102 T CA -0.732 61.365 62.100 -0.005 0.000 0.964 102 T CB 1.398 70.318 68.868 0.088 0.000 0.954 102 T HN 0.617 nan 8.240 nan 0.000 0.438 103 K N 2.569 122.999 120.400 0.051 0.000 2.285 103 K HA 0.406 4.683 4.320 -0.073 0.000 0.286 103 K C -0.680 175.986 176.600 0.110 0.000 1.072 103 K CA -0.804 55.533 56.287 0.083 0.000 0.913 103 K CB 0.856 33.389 32.500 0.054 0.000 1.067 103 K HN 0.249 nan 8.250 nan 0.000 0.479 104 L N 3.737 125.067 121.223 0.177 0.000 2.265 104 L HA 0.267 4.563 4.340 -0.073 0.000 0.289 104 L C -0.535 176.404 176.870 0.115 0.000 1.033 104 L CA 0.196 55.121 54.840 0.142 0.000 0.814 104 L CB 0.702 42.877 42.059 0.194 0.000 1.203 104 L HN 0.518 nan 8.230 nan 0.000 0.423 105 E N 4.500 124.740 120.200 0.067 0.000 2.320 105 E HA 0.456 4.762 4.350 -0.073 0.000 0.264 105 E C -0.832 175.788 176.600 0.035 0.000 0.923 105 E CA -0.750 55.682 56.400 0.053 0.000 0.796 105 E CB 2.421 32.146 29.700 0.041 0.000 1.262 105 E HN 0.532 nan 8.360 nan 0.000 0.428 106 I N 1.741 122.330 120.570 0.031 0.000 2.371 106 I HA 0.072 4.198 4.170 -0.073 0.000 0.290 106 I C 0.417 176.541 176.117 0.012 0.000 1.028 106 I CA -0.681 60.630 61.300 0.019 0.000 1.345 106 I CB 0.577 38.589 38.000 0.020 0.000 1.407 106 I HN 0.083 nan 8.210 nan 0.000 0.501 107 K N 6.908 127.311 120.400 0.004 0.000 2.315 107 K HA 0.341 4.617 4.320 -0.073 0.000 0.291 107 K C -0.011 176.590 176.600 0.002 0.000 1.074 107 K CA -0.009 56.279 56.287 0.002 0.000 0.936 107 K CB 0.259 32.756 32.500 -0.004 0.000 1.049 107 K HN 0.668 nan 8.250 nan 0.000 0.471 108 R N 0.000 120.503 120.500 0.004 0.000 2.786 108 R HA 0.000 4.296 4.340 -0.073 0.000 0.208 108 R CA 0.000 56.102 56.100 0.004 0.000 0.921 108 R CB 0.000 30.304 30.300 0.007 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535