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 3bbx_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.385 176.300 0.142 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 F N -0.469 119.414 119.950 -0.110 0.000 2.183 2 F HA -0.288 4.239 4.527 0.000 0.000 0.318 2 F C 0.238 175.956 175.800 -0.138 0.000 0.129 2 F CA 1.699 59.615 58.000 -0.141 0.000 0.912 2 F CB -0.634 38.239 39.000 -0.211 0.000 4.135 2 F HN 0.556 nan 8.300 nan 0.000 0.137 3 T N -0.873 113.685 114.554 0.007 0.000 3.121 3 T HA 0.566 4.916 4.350 0.000 0.000 0.377 3 T C -1.016 173.624 174.700 -0.101 0.000 1.820 3 T CA -0.642 61.414 62.100 -0.074 0.000 1.098 3 T CB 1.372 70.182 68.868 -0.098 0.000 1.681 3 T HN 0.740 nan 8.240 nan 0.000 0.492 4 I N 2.714 123.224 120.570 -0.101 0.000 2.787 4 I HA 0.193 4.363 4.170 0.000 0.000 0.275 4 I C -0.132 175.943 176.117 -0.069 0.000 1.371 4 I CA -0.907 60.343 61.300 -0.085 0.000 0.949 4 I CB 0.824 38.747 38.000 -0.128 0.000 1.407 4 I HN 0.715 nan 8.210 nan 0.000 0.557 5 N N 4.085 122.750 118.700 -0.059 0.000 2.458 5 N HA 0.533 5.273 4.740 0.000 0.000 0.258 5 N C -0.431 175.049 175.510 -0.051 0.000 1.219 5 N CA -0.040 52.978 53.050 -0.053 0.000 0.902 5 N CB 2.121 40.578 38.487 -0.049 0.000 1.076 5 N HN 0.503 nan 8.380 nan 0.000 0.455 6 A N 0.678 123.468 122.820 -0.049 0.000 2.511 6 A HA 0.515 4.835 4.320 0.000 0.000 0.293 6 A C -0.786 176.774 177.584 -0.040 0.000 1.098 6 A CA -0.776 51.230 52.037 -0.052 0.000 0.643 6 A CB 1.240 20.213 19.000 -0.046 0.000 1.302 6 A HN 0.608 nan 8.150 nan 0.000 0.446 7 E N -0.974 119.204 120.200 -0.037 0.000 2.875 7 E HA 0.660 5.010 4.350 0.000 0.000 0.208 7 E C -0.757 175.837 176.600 -0.010 0.000 0.712 7 E CA -0.394 55.992 56.400 -0.023 0.000 1.321 7 E CB 0.701 30.387 29.700 -0.024 0.000 1.796 7 E HN 0.498 nan 8.360 nan 0.000 0.410 8 V N 1.522 121.434 119.914 -0.003 0.000 2.680 8 V HA 0.318 4.438 4.120 0.000 0.000 0.309 8 V C 0.181 176.285 176.094 0.016 0.000 1.052 8 V CA -0.959 61.347 62.300 0.011 0.000 0.908 8 V CB 1.783 33.613 31.823 0.011 0.000 1.001 8 V HN 0.363 nan 8.190 nan 0.000 0.431 9 R N 2.690 123.209 120.500 0.031 0.000 2.458 9 R HA 0.060 4.400 4.340 0.000 0.000 0.303 9 R C 1.069 177.389 176.300 0.032 0.000 1.013 9 R CA 0.413 56.536 56.100 0.039 0.000 1.026 9 R CB 0.169 30.504 30.300 0.059 0.000 0.948 9 R HN 0.873 nan 8.270 nan 0.000 0.417 10 K N 3.419 123.836 120.400 0.028 0.000 1.974 10 K HA -0.077 4.243 4.320 0.000 0.000 0.211 10 K C -0.004 176.613 176.600 0.028 0.000 1.039 10 K CA 0.997 57.298 56.287 0.024 0.000 0.947 10 K CB 0.144 32.655 32.500 0.019 0.000 0.735 10 K HN 0.591 nan 8.250 nan 0.000 0.441 11 E N -0.336 119.883 120.200 0.031 0.000 2.700 11 E HA 0.121 4.471 4.350 0.000 0.000 0.253 11 E C -0.855 175.769 176.600 0.040 0.000 1.175 11 E CA -0.768 55.651 56.400 0.031 0.000 1.010 11 E CB 1.083 30.800 29.700 0.028 0.000 1.284 11 E HN 0.092 nan 8.360 nan 0.000 0.557 12 Q N -0.024 119.798 119.800 0.037 0.000 2.359 12 Q HA 0.547 4.887 4.340 0.000 0.000 0.274 12 Q C -0.801 175.221 176.000 0.036 0.000 1.074 12 Q CA 0.004 55.832 55.803 0.042 0.000 0.810 12 Q CB 1.918 30.678 28.738 0.038 0.000 1.342 12 Q HN 0.665 nan 8.270 nan 0.000 0.427 13 G N 2.705 111.529 108.800 0.040 0.000 2.555 13 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 13 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 13 G C -0.076 174.845 174.900 0.034 0.000 1.275 13 G CA -0.162 44.956 45.100 0.030 0.000 0.871 13 G HN 0.764 nan 8.290 nan 0.000 0.603 14 K N 0.002 120.417 120.400 0.025 0.000 2.113 14 K HA -0.096 4.224 4.320 0.000 0.000 0.208 14 K C 2.592 179.210 176.600 0.030 0.000 1.047 14 K CA 2.609 58.911 56.287 0.026 0.000 0.928 14 K CB -0.887 31.622 32.500 0.015 0.000 0.716 14 K HN 1.091 nan 8.250 nan 0.000 0.446 15 G N 0.776 109.591 108.800 0.026 0.000 2.764 15 G HA2 -0.386 3.574 3.960 0.000 0.000 0.219 15 G HA3 -0.386 3.574 3.960 0.000 0.000 0.219 15 G C 1.594 176.513 174.900 0.031 0.000 1.259 15 G CA 1.763 46.878 45.100 0.025 0.000 0.793 15 G HN 0.508 nan 8.290 nan 0.000 0.633 16 A N -0.155 122.686 122.820 0.034 0.000 1.902 16 A HA 0.032 4.352 4.320 0.000 0.000 0.217 16 A C 2.690 180.303 177.584 0.049 0.000 1.181 16 A CA 2.280 54.340 52.037 0.038 0.000 0.623 16 A CB -0.780 18.242 19.000 0.038 0.000 0.818 16 A HN 0.387 nan 8.150 nan 0.000 0.443 17 S N -0.183 115.553 115.700 0.059 0.000 2.414 17 S HA -0.300 4.170 4.470 0.000 0.000 0.238 17 S C 2.026 176.673 174.600 0.077 0.000 1.055 17 S CA 1.975 60.223 58.200 0.080 0.000 1.174 17 S CB -0.452 62.797 63.200 0.083 0.000 1.087 17 S HN 0.659 nan 8.310 nan 0.000 0.428 18 R N 0.650 121.186 120.500 0.060 0.000 2.154 18 R HA -0.099 4.241 4.340 0.000 0.000 0.248 18 R C 2.600 178.929 176.300 0.049 0.000 1.155 18 R CA 1.394 57.526 56.100 0.053 0.000 0.979 18 R CB -0.292 30.032 30.300 0.040 0.000 0.869 18 R HN 0.394 nan 8.270 nan 0.000 0.452 19 R N 0.510 121.036 120.500 0.044 0.000 2.066 19 R HA -0.050 4.290 4.340 0.000 0.000 0.232 19 R C 2.393 178.717 176.300 0.040 0.000 1.131 19 R CA 1.217 57.338 56.100 0.035 0.000 0.955 19 R CB -0.434 29.884 30.300 0.030 0.000 0.851 19 R HN 0.205 nan 8.270 nan 0.000 0.432 20 L N 0.381 121.634 121.223 0.050 0.000 2.127 20 L HA -0.178 4.162 4.340 0.000 0.000 0.211 20 L C 2.511 179.423 176.870 0.070 0.000 1.089 20 L CA 1.392 56.264 54.840 0.053 0.000 0.757 20 L CB -0.530 41.566 42.059 0.062 0.000 0.899 20 L HN 0.183 nan 8.230 nan 0.000 0.434 21 R N 0.167 120.721 120.500 0.090 0.000 2.115 21 R HA -0.047 4.293 4.340 0.000 0.000 0.226 21 R C 2.449 178.770 176.300 0.034 0.000 1.100 21 R CA 1.082 57.241 56.100 0.098 0.000 0.980 21 R CB -0.325 30.034 30.300 0.097 0.000 0.875 21 R HN 0.353 nan 8.270 nan 0.000 0.445 22 A N 1.079 123.915 122.820 0.027 0.000 2.015 22 A HA -0.002 4.318 4.320 0.000 0.000 0.219 22 A C 1.826 179.413 177.584 0.006 0.000 1.163 22 A CA 1.459 53.501 52.037 0.008 0.000 0.646 22 A CB -0.105 18.903 19.000 0.013 0.000 0.806 22 A HN 0.314 nan 8.150 nan 0.000 0.448 23 A N -1.085 121.745 122.820 0.017 0.000 2.640 23 A HA 0.445 4.766 4.320 0.000 0.000 0.282 23 A C 0.753 178.351 177.584 0.024 0.000 1.357 23 A CA 0.421 52.467 52.037 0.015 0.000 0.946 23 A CB -0.603 18.404 19.000 0.012 0.000 1.065 23 A HN 0.496 nan 8.150 nan 0.000 0.541 24 N N -0.611 118.108 118.700 0.031 0.000 1.771 24 N HA -0.232 4.508 4.740 0.000 0.000 0.215 24 N C 0.200 175.802 175.510 0.153 0.000 0.901 24 N CA 2.325 55.424 53.050 0.081 0.000 4.070 24 N CB -1.342 37.197 38.487 0.087 0.000 0.698 24 N HN 0.710 nan 8.380 nan 0.000 0.274 25 K N 0.959 121.383 120.400 0.040 0.000 2.339 25 K HA 0.280 4.600 4.320 0.000 0.000 0.260 25 K C 0.022 176.658 176.600 0.059 0.000 0.989 25 K CA 1.041 57.274 56.287 -0.091 0.000 0.888 25 K CB 0.054 32.501 32.500 -0.087 0.000 0.983 25 K HN 0.407 nan 8.250 nan 0.000 0.515 26 F N -2.864 117.156 119.950 0.117 0.000 2.719 26 F HA 0.423 4.950 4.527 0.000 0.000 0.309 26 F C -3.063 172.791 175.800 0.090 0.000 1.138 26 F CA -3.105 54.965 58.000 0.116 0.000 0.943 26 F CB 0.354 39.457 39.000 0.170 0.000 1.304 26 F HN 0.328 nan 8.300 nan 0.000 0.445 27 P HA 0.528 nan 4.420 nan 0.000 0.272 27 P C -0.944 176.468 177.300 0.187 0.000 1.254 27 P CA 0.201 63.462 63.100 0.268 0.000 0.795 27 P CB 1.427 33.318 31.700 0.317 0.000 1.022 28 A N 0.007 122.854 122.820 0.044 0.000 2.522 28 A HA 0.635 4.955 4.320 0.000 0.000 0.294 28 A C -1.255 176.374 177.584 0.074 0.000 1.001 28 A CA -0.590 51.391 52.037 -0.094 0.000 0.642 28 A CB 0.221 19.313 19.000 0.152 0.000 1.326 28 A HN 0.543 nan 8.150 nan 0.000 0.435 29 I N -1.736 118.907 120.570 0.121 0.000 3.006 29 I HA 0.821 4.991 4.170 0.000 0.000 0.306 29 I C -1.182 175.079 176.117 0.240 0.000 1.250 29 I CA -0.987 60.459 61.300 0.242 0.000 0.996 29 I CB 2.258 40.476 38.000 0.364 0.000 1.261 29 I HN 0.537 nan 8.210 nan 0.000 0.442 30 I N 3.624 124.322 120.570 0.214 0.000 2.533 30 I HA 0.577 4.747 4.170 0.000 0.000 0.290 30 I C -1.353 174.852 176.117 0.148 0.000 1.056 30 I CA -0.564 60.786 61.300 0.083 0.000 1.057 30 I CB 2.093 40.132 38.000 0.065 0.000 1.240 30 I HN 0.711 nan 8.210 nan 0.000 0.423 31 Y N 3.296 123.657 120.300 0.103 0.000 2.689 31 Y HA 0.882 5.432 4.550 0.000 0.000 0.333 31 Y C -0.410 175.529 175.900 0.065 0.000 1.208 31 Y CA -1.674 56.471 58.100 0.075 0.000 1.055 31 Y CB 1.462 39.966 38.460 0.073 0.000 1.304 31 Y HN 0.770 nan 8.280 nan 0.000 0.455 32 G N 0.220 109.187 108.800 0.278 0.000 3.239 32 G HA2 0.590 4.550 3.960 0.000 0.000 0.666 32 G HA3 0.590 4.550 3.960 0.000 0.000 0.666 32 G C -0.244 174.716 174.900 0.101 0.000 1.313 32 G CA 0.044 45.251 45.100 0.178 0.000 1.001 32 G HN 2.711 nan 8.290 nan 0.000 0.573 33 G N 1.093 109.945 108.800 0.087 0.000 2.660 33 G HA2 0.032 3.992 3.960 0.000 0.000 0.247 33 G HA3 0.032 3.992 3.960 0.000 0.000 0.247 33 G C 0.410 175.342 174.900 0.053 0.000 1.328 33 G CA 0.066 45.200 45.100 0.057 0.000 0.884 33 G HN 1.308 nan 8.290 nan 0.000 0.531 34 K N 1.674 122.097 120.400 0.039 0.000 3.077 34 K HA 0.105 4.425 4.320 0.000 0.000 0.269 34 K C 0.068 176.690 176.600 0.036 0.000 0.973 34 K CA 0.846 57.153 56.287 0.034 0.000 1.162 34 K CB -0.276 32.239 32.500 0.025 0.000 1.079 34 K HN 0.483 nan 8.250 nan 0.000 0.456 35 E N 0.307 120.536 120.200 0.049 0.000 2.244 35 E HA 0.307 4.657 4.350 0.000 0.000 0.260 35 E C -0.787 175.856 176.600 0.072 0.000 0.884 35 E CA -0.694 55.737 56.400 0.052 0.000 0.777 35 E CB 1.394 31.122 29.700 0.047 0.000 1.197 35 E HN 0.051 nan 8.360 nan 0.000 0.416 36 A N 4.445 127.302 122.820 0.062 0.000 2.492 36 A HA 0.339 4.659 4.320 0.000 0.000 0.236 36 A C -1.966 175.677 177.584 0.099 0.000 1.078 36 A CA -0.674 51.406 52.037 0.070 0.000 0.773 36 A CB -0.657 18.374 19.000 0.051 0.000 1.023 36 A HN 0.421 nan 8.150 nan 0.000 0.504 37 P HA 0.227 nan 4.420 nan 0.000 0.269 37 P C -0.814 176.565 177.300 0.131 0.000 1.205 37 P CA 0.214 63.414 63.100 0.168 0.000 0.780 37 P CB 0.256 32.041 31.700 0.140 0.000 0.858 38 L N 1.322 122.635 121.223 0.150 0.000 2.563 38 L HA 0.576 4.916 4.340 0.000 0.000 0.259 38 L C -0.702 176.244 176.870 0.126 0.000 1.034 38 L CA -0.517 54.389 54.840 0.111 0.000 0.899 38 L CB 0.533 42.642 42.059 0.082 0.000 1.159 38 L HN 0.365 nan 8.230 nan 0.000 0.456 39 A N 5.478 128.372 122.820 0.123 0.000 2.450 39 A HA 0.662 4.982 4.320 0.000 0.000 0.255 39 A C 0.017 177.662 177.584 0.101 0.000 1.096 39 A CA -0.126 51.990 52.037 0.131 0.000 0.778 39 A CB 0.000 19.077 19.000 0.128 0.000 1.031 39 A HN 0.749 nan 8.150 nan 0.000 0.494 40 I N -0.795 119.839 120.570 0.106 0.000 3.457 40 I HA 0.806 4.976 4.170 0.000 0.000 0.307 40 I C -0.674 175.481 176.117 0.063 0.000 1.138 40 I CA -1.013 60.331 61.300 0.074 0.000 0.974 40 I CB 1.677 39.718 38.000 0.067 0.000 1.324 40 I HN 0.813 nan 8.210 nan 0.000 0.485 41 E N 2.373 122.580 120.200 0.011 0.000 2.275 41 E HA 0.712 5.062 4.350 0.000 0.000 0.270 41 E C -1.711 174.793 176.600 -0.161 0.000 0.882 41 E CA -0.877 55.488 56.400 -0.059 0.000 0.758 41 E CB 2.632 32.306 29.700 -0.043 0.000 1.195 41 E HN 0.678 nan 8.360 nan 0.000 0.419 42 L N 0.359 121.338 121.223 -0.406 0.000 2.370 42 L HA 0.556 4.896 4.340 0.000 0.000 0.266 42 L C 0.028 176.446 176.870 -0.754 0.000 1.002 42 L CA -1.347 53.208 54.840 -0.475 0.000 0.818 42 L CB 1.723 43.596 42.059 -0.310 0.000 1.325 42 L HN 0.569 nan 8.230 nan 0.000 0.418 43 D N -0.004 120.185 120.400 -0.352 0.000 2.399 43 D HA -0.037 4.603 4.640 0.000 0.000 0.241 43 D C 0.298 176.558 176.300 -0.068 0.000 1.133 43 D CA 0.349 54.237 54.000 -0.186 0.000 0.890 43 D CB 1.229 41.996 40.800 -0.055 0.000 1.201 43 D HN 0.694 nan 8.370 nan 0.000 0.432 44 H N 2.365 121.488 119.070 0.088 0.000 2.266 44 H HA -0.074 4.482 4.556 0.000 0.000 0.309 44 H C 1.146 176.626 175.328 0.253 0.000 1.054 44 H CA 1.680 57.973 56.048 0.407 0.000 1.328 44 H CB 0.089 30.047 29.762 0.326 0.000 1.407 44 H HN 0.480 nan 8.280 nan 0.000 0.508 45 D N 0.088 120.648 120.400 0.267 0.000 2.276 45 D HA -0.189 4.451 4.640 0.000 0.000 0.200 45 D C 1.762 178.111 176.300 0.082 0.000 1.004 45 D CA 1.381 55.468 54.000 0.145 0.000 0.898 45 D CB 0.062 40.928 40.800 0.110 0.000 0.906 45 D HN 0.221 nan 8.370 nan 0.000 0.457 46 K N -0.057 120.393 120.400 0.083 0.000 2.065 46 K HA 0.025 4.345 4.320 0.000 0.000 0.211 46 K C 2.118 178.777 176.600 0.098 0.000 1.025 46 K CA 0.201 56.522 56.287 0.055 0.000 0.948 46 K CB -0.617 31.901 32.500 0.029 0.000 0.798 46 K HN -0.163 nan 8.250 nan 0.000 0.450 47 V N 1.597 121.617 119.914 0.176 0.000 2.453 47 V HA -0.263 3.857 4.120 0.000 0.000 0.252 47 V C 2.278 178.553 176.094 0.302 0.000 1.068 47 V CA 2.016 64.519 62.300 0.338 0.000 1.070 47 V CB -0.548 31.619 31.823 0.574 0.000 0.664 47 V HN 0.425 nan 8.190 nan 0.000 0.461 48 M N 0.952 120.597 119.600 0.075 0.000 2.319 48 M HA -0.027 4.453 4.480 0.000 0.000 0.265 48 M C 1.471 177.766 176.300 -0.009 0.000 1.068 48 M CA 1.726 56.941 55.300 -0.141 0.000 1.118 48 M CB -0.833 31.464 32.600 -0.506 0.000 1.395 48 M HN 0.303 nan 8.290 nan 0.000 0.435 49 N N -1.031 117.700 118.700 0.051 0.000 2.299 49 N HA 0.198 4.938 4.740 0.000 0.000 0.187 49 N C 0.942 176.503 175.510 0.085 0.000 1.099 49 N CA 0.420 53.503 53.050 0.054 0.000 0.867 49 N CB -0.041 38.465 38.487 0.032 0.000 0.974 49 N HN 0.422 nan 8.380 nan 0.000 0.477 50 M N -0.002 119.692 119.600 0.156 0.000 2.618 50 M HA -0.010 4.470 4.480 0.000 0.000 0.240 50 M C 0.438 177.022 176.300 0.473 0.000 1.123 50 M CA 0.531 55.925 55.300 0.157 0.000 1.060 50 M CB 0.048 32.684 32.600 0.060 0.000 1.535 50 M HN 0.167 nan 8.290 nan 0.000 0.507 51 Q N -0.288 119.759 119.800 0.411 0.000 2.296 51 Q HA 0.426 4.766 4.340 0.000 0.000 0.273 51 Q C 1.178 177.263 176.000 0.141 0.000 0.900 51 Q CA 0.135 56.092 55.803 0.255 0.000 0.993 51 Q CB -0.056 28.606 28.738 -0.126 0.000 1.132 51 Q HN 0.267 nan 8.270 nan 0.000 0.439 52 A N 0.912 123.829 122.820 0.161 0.000 1.883 52 A HA -0.107 4.213 4.320 0.000 0.000 0.217 52 A C 1.117 178.772 177.584 0.119 0.000 1.186 52 A CA 1.349 53.455 52.037 0.115 0.000 0.624 52 A CB 0.037 19.093 19.000 0.095 0.000 0.822 52 A HN 0.342 nan 8.150 nan 0.000 0.444 53 K N -3.200 117.279 120.400 0.132 0.000 2.409 53 K HA 0.592 4.912 4.320 0.000 0.000 0.252 53 K C 0.843 177.486 176.600 0.070 0.000 1.036 53 K CA 0.059 56.415 56.287 0.116 0.000 0.871 53 K CB 1.646 34.207 32.500 0.101 0.000 1.374 53 K HN 0.088 nan 8.250 nan 0.000 0.459 54 A N 1.319 124.212 122.820 0.122 0.000 2.104 54 A HA -0.208 4.112 4.320 0.000 0.000 0.223 54 A C 1.292 178.840 177.584 -0.059 0.000 1.164 54 A CA 2.133 54.262 52.037 0.153 0.000 0.659 54 A CB -0.682 18.413 19.000 0.158 0.000 0.808 54 A HN 0.832 nan 8.150 nan 0.000 0.465 55 E N -1.855 118.277 120.200 -0.113 0.000 2.394 55 E HA -0.216 4.134 4.350 0.000 0.000 0.202 55 E C 1.414 177.593 176.600 -0.702 0.000 1.029 55 E CA 1.112 57.306 56.400 -0.344 0.000 0.855 55 E CB -0.298 29.254 29.700 -0.246 0.000 0.770 55 E HN 0.882 nan 8.360 nan 0.000 0.527 56 F N -0.965 118.569 119.950 -0.694 0.000 2.317 56 F HA -0.055 4.472 4.527 0.000 0.000 0.293 56 F C 1.369 176.885 175.800 -0.474 0.000 1.085 56 F CA 0.564 58.160 58.000 -0.673 0.000 1.390 56 F CB 0.289 38.787 39.000 -0.837 0.000 1.077 56 F HN -0.021 nan 8.300 nan 0.000 0.517 57 Y N -1.414 119.020 120.300 0.223 0.000 2.490 57 Y HA 0.017 4.567 4.550 0.000 0.000 0.285 57 Y C 2.179 178.104 175.900 0.042 0.000 1.117 57 Y CA 0.361 58.537 58.100 0.126 0.000 1.262 57 Y CB -0.062 38.437 38.460 0.065 0.000 1.043 57 Y HN -0.050 nan 8.280 nan 0.000 0.553 58 S N -1.246 114.495 115.700 0.068 0.000 2.694 58 S HA -0.010 4.460 4.470 0.000 0.000 0.225 58 S C 0.560 175.126 174.600 -0.056 0.000 1.012 58 S CA -0.271 57.939 58.200 0.017 0.000 0.896 58 S CB 0.134 63.338 63.200 0.006 0.000 0.838 58 S HN 0.178 nan 8.310 nan 0.000 0.604 59 E N 2.463 122.571 120.200 -0.154 0.000 2.354 59 E HA 0.222 4.572 4.350 0.000 0.000 0.269 59 E C -0.772 175.697 176.600 -0.217 0.000 1.036 59 E CA -0.091 56.197 56.400 -0.187 0.000 0.876 59 E CB 1.022 30.573 29.700 -0.248 0.000 1.009 59 E HN 0.015 nan 8.360 nan 0.000 0.416 60 V N 5.408 125.232 119.914 -0.150 0.000 2.655 60 V HA 0.026 4.146 4.120 0.000 0.000 0.300 60 V C 0.771 176.752 176.094 -0.189 0.000 1.044 60 V CA 0.325 62.542 62.300 -0.138 0.000 1.095 60 V CB 0.180 31.947 31.823 -0.093 0.000 0.952 60 V HN 0.475 nan 8.190 nan 0.000 0.485 61 L N 3.910 125.004 121.223 -0.215 0.000 2.335 61 L HA 0.737 5.077 4.340 0.000 0.000 0.268 61 L C 0.218 176.969 176.870 -0.199 0.000 1.016 61 L CA -0.672 54.038 54.840 -0.216 0.000 0.805 61 L CB 2.047 43.918 42.059 -0.313 0.000 1.311 61 L HN 0.725 nan 8.230 nan 0.000 0.456 62 T N -1.575 112.881 114.554 -0.163 0.000 2.892 62 T HA 0.541 4.891 4.350 0.000 0.000 0.311 62 T C -0.371 174.225 174.700 -0.173 0.000 1.033 62 T CA -0.400 61.606 62.100 -0.155 0.000 0.991 62 T CB 0.358 69.169 68.868 -0.094 0.000 0.981 62 T HN 0.350 nan 8.240 nan 0.000 0.457 63 I N 3.548 123.983 120.570 -0.224 0.000 2.278 63 I HA 0.115 4.285 4.170 0.000 0.000 0.300 63 I C 0.367 176.414 176.117 -0.116 0.000 1.174 63 I CA -0.794 60.390 61.300 -0.193 0.000 1.347 63 I CB 0.281 38.129 38.000 -0.254 0.000 1.473 63 I HN 0.462 nan 8.210 nan 0.000 0.595 64 V N 7.413 127.273 119.914 -0.090 0.000 2.500 64 V HA -0.032 4.088 4.120 0.000 0.000 0.267 64 V C 0.417 176.479 176.094 -0.054 0.000 0.977 64 V CA 0.129 62.389 62.300 -0.066 0.000 1.151 64 V CB -0.770 31.018 31.823 -0.057 0.000 1.013 64 V HN 0.556 nan 8.190 nan 0.000 0.467 65 V N 0.937 120.822 119.914 -0.048 0.000 2.932 65 V HA 0.611 4.731 4.120 0.000 0.000 0.307 65 V C 0.423 176.502 176.094 -0.026 0.000 1.147 65 V CA -0.611 61.669 62.300 -0.034 0.000 0.951 65 V CB 1.837 33.642 31.823 -0.030 0.000 1.031 65 V HN 0.690 nan 8.190 nan 0.000 0.426 66 D N 1.902 122.291 120.400 -0.019 0.000 3.070 66 D HA -0.268 4.372 4.640 0.000 0.000 0.220 66 D C 1.424 177.714 176.300 -0.016 0.000 1.176 66 D CA 2.444 56.436 54.000 -0.014 0.000 0.924 66 D CB -0.891 39.903 40.800 -0.009 0.000 1.124 66 D HN 2.379 nan 8.370 nan 0.000 0.411 67 G N 0.284 109.071 108.800 -0.021 0.000 2.353 67 G HA2 -0.416 3.544 3.960 0.000 0.000 0.258 67 G HA3 -0.416 3.544 3.960 0.000 0.000 0.258 67 G C 0.380 175.266 174.900 -0.023 0.000 1.013 67 G CA 1.607 46.694 45.100 -0.022 0.000 0.622 67 G HN 0.821 nan 8.290 nan 0.000 0.535 68 K N 1.198 121.585 120.400 -0.021 0.000 2.180 68 K HA 0.551 4.871 4.320 0.000 0.000 0.251 68 K C 0.486 177.068 176.600 -0.030 0.000 1.014 68 K CA -0.221 56.053 56.287 -0.021 0.000 0.913 68 K CB 1.048 33.538 32.500 -0.016 0.000 1.008 68 K HN 0.316 nan 8.250 nan 0.000 0.490 69 E N 1.771 121.953 120.200 -0.029 0.000 2.390 69 E HA -0.027 4.323 4.350 0.000 0.000 0.261 69 E C 0.149 176.722 176.600 -0.045 0.000 1.076 69 E CA -0.318 56.060 56.400 -0.038 0.000 0.905 69 E CB 0.553 30.233 29.700 -0.032 0.000 0.984 69 E HN 0.728 nan 8.360 nan 0.000 0.427 70 I N -0.644 119.889 120.570 -0.062 0.000 3.481 70 I HA 0.204 4.374 4.170 0.000 0.000 0.267 70 I C -0.441 175.620 176.117 -0.094 0.000 1.044 70 I CA -0.057 61.196 61.300 -0.078 0.000 1.902 70 I CB -1.071 36.867 38.000 -0.104 0.000 1.680 70 I HN 0.535 nan 8.210 nan 0.000 0.426 71 K N 2.639 122.965 120.400 -0.124 0.000 6.236 71 K HA -0.069 4.251 4.320 0.000 0.000 0.607 71 K C -0.042 176.471 176.600 -0.144 0.000 1.570 71 K CA 0.660 56.869 56.287 -0.131 0.000 1.551 71 K CB -1.039 31.409 32.500 -0.087 0.000 1.812 71 K HN 0.547 nan 8.250 nan 0.000 0.338 72 V N -1.191 118.593 119.914 -0.217 0.000 4.862 72 V HA 0.731 4.851 4.120 0.000 0.000 0.277 72 V C -0.027 176.012 176.094 -0.092 0.000 1.408 72 V CA -0.419 61.767 62.300 -0.191 0.000 0.789 72 V CB 1.590 33.181 31.823 -0.386 0.000 1.327 72 V HN 0.534 nan 8.190 nan 0.000 0.433 73 K N 0.120 120.545 120.400 0.041 0.000 2.579 73 K HA 0.594 4.914 4.320 0.000 0.000 0.257 73 K C -1.095 175.705 176.600 0.334 0.000 0.950 73 K CA 0.246 56.611 56.287 0.130 0.000 0.862 73 K CB 1.580 34.115 32.500 0.058 0.000 1.317 73 K HN 1.256 nan 8.250 nan 0.000 0.436 74 A N 3.608 126.657 122.820 0.382 0.000 2.457 74 A HA 0.168 4.488 4.320 0.000 0.000 0.298 74 A C 0.993 178.697 177.584 0.201 0.000 1.288 74 A CA 0.283 52.559 52.037 0.398 0.000 0.956 74 A CB 0.245 19.602 19.000 0.594 0.000 1.135 74 A HN 0.775 nan 8.150 nan 0.000 0.535 75 Q N 1.367 121.223 119.800 0.094 0.000 2.263 75 Q HA 0.061 4.401 4.340 0.000 0.000 0.196 75 Q C -0.164 175.835 176.000 -0.001 0.000 0.965 75 Q CA 0.841 56.674 55.803 0.049 0.000 0.851 75 Q CB 0.304 29.076 28.738 0.058 0.000 0.948 75 Q HN 0.859 nan 8.270 nan 0.000 0.516 76 D N -0.790 119.591 120.400 -0.032 0.000 2.547 76 D HA 0.448 5.088 4.640 0.000 0.000 0.231 76 D C -1.717 174.514 176.300 -0.115 0.000 1.099 76 D CA -0.696 53.270 54.000 -0.058 0.000 0.901 76 D CB 2.490 43.292 40.800 0.003 0.000 1.478 76 D HN 0.039 nan 8.370 nan 0.000 0.471 77 V N 0.117 119.956 119.914 -0.125 0.000 2.888 77 V HA 0.583 4.703 4.120 0.000 0.000 0.309 77 V C -1.736 174.299 176.094 -0.099 0.000 1.114 77 V CA -0.531 61.675 62.300 -0.157 0.000 0.940 77 V CB 1.955 33.645 31.823 -0.221 0.000 1.021 77 V HN 0.581 nan 8.190 nan 0.000 0.426 78 Q N 5.018 124.774 119.800 -0.074 0.000 2.700 78 Q HA 0.416 4.756 4.340 0.000 0.000 0.249 78 Q C -0.184 175.779 176.000 -0.063 0.000 1.033 78 Q CA -0.577 55.200 55.803 -0.043 0.000 0.804 78 Q CB 1.329 30.074 28.738 0.011 0.000 1.164 78 Q HN 0.906 nan 8.270 nan 0.000 0.500 79 R N -0.072 120.387 120.500 -0.068 0.000 2.637 79 R HA 0.243 4.583 4.340 0.000 0.000 0.269 79 R C -0.126 176.176 176.300 0.004 0.000 1.089 79 R CA -0.643 55.434 56.100 -0.039 0.000 1.177 79 R CB 0.552 30.829 30.300 -0.039 0.000 1.091 79 R HN 0.402 nan 8.270 nan 0.000 0.540 80 H N 1.061 120.103 119.070 -0.046 0.000 2.897 80 H HA 0.037 4.593 4.556 0.000 0.000 0.347 80 H C -1.556 173.775 175.328 0.005 0.000 1.068 80 H CA -0.808 55.212 56.048 -0.046 0.000 1.426 80 H CB 1.034 30.724 29.762 -0.120 0.000 1.410 80 H HN 0.413 nan 8.280 nan 0.000 0.597 81 P HA -0.164 nan 4.420 nan 0.000 0.218 81 P C -0.363 177.211 177.300 0.456 0.000 1.146 81 P CA 2.088 65.306 63.100 0.196 0.000 0.813 81 P CB 0.075 31.889 31.700 0.190 0.000 0.778 82 Y N -5.894 114.611 120.300 0.342 0.000 2.463 82 Y HA 0.397 4.947 4.550 0.000 0.000 0.288 82 Y C 0.279 176.229 175.900 0.083 0.000 1.041 82 Y CA -0.804 57.401 58.100 0.174 0.000 1.054 82 Y CB -0.032 38.498 38.460 0.117 0.000 1.380 82 Y HN -0.401 nan 8.280 nan 0.000 0.581 83 K N 3.724 123.791 120.400 -0.554 0.000 2.298 83 K HA 0.255 4.575 4.320 0.000 0.000 0.280 83 K C -2.621 173.802 176.600 -0.294 0.000 1.032 83 K CA -1.828 54.054 56.287 -0.675 0.000 0.958 83 K CB 0.571 32.278 32.500 -1.322 0.000 0.978 83 K HN -0.081 nan 8.250 nan 0.000 0.472 84 P HA -0.090 nan 4.420 nan 0.000 0.245 84 P C -1.315 175.981 177.300 -0.006 0.000 1.670 84 P CA 0.564 63.631 63.100 -0.055 0.000 1.146 84 P CB -0.240 31.438 31.700 -0.036 0.000 1.954 85 K N -0.172 120.244 120.400 0.027 0.000 2.755 85 K HA 0.597 4.917 4.320 0.000 0.000 0.294 85 K C -1.665 175.009 176.600 0.123 0.000 1.060 85 K CA -1.043 55.351 56.287 0.178 0.000 0.845 85 K CB 0.449 33.055 32.500 0.177 0.000 1.539 85 K HN -0.187 nan 8.250 nan 0.000 0.379 86 L N 0.021 121.334 121.223 0.150 0.000 2.256 86 L HA 0.497 4.837 4.340 0.000 0.000 0.261 86 L C 0.335 177.190 176.870 -0.026 0.000 1.022 86 L CA -0.227 54.590 54.840 -0.039 0.000 0.828 86 L CB 1.817 43.710 42.059 -0.278 0.000 1.374 86 L HN 0.943 nan 8.230 nan 0.000 0.436 87 Q N -1.002 118.733 119.800 -0.108 0.000 2.380 87 Q HA 0.242 4.582 4.340 0.000 0.000 0.181 87 Q C -0.695 175.290 176.000 -0.025 0.000 0.657 87 Q CA 0.094 55.881 55.803 -0.026 0.000 0.819 87 Q CB 0.372 29.131 28.738 0.035 0.000 1.184 87 Q HN 0.620 nan 8.270 nan 0.000 0.535 88 H N 0.192 119.212 119.070 -0.083 0.000 2.489 88 H HA 0.595 5.151 4.556 0.000 0.000 0.343 88 H C -1.339 173.927 175.328 -0.103 0.000 1.086 88 H CA -1.126 54.902 56.048 -0.033 0.000 1.198 88 H CB 0.759 30.529 29.762 0.012 0.000 1.490 88 H HN 0.198 nan 8.280 nan 0.000 0.504 89 I N 1.325 121.621 120.570 -0.458 0.000 2.646 89 I HA 0.444 4.614 4.170 0.000 0.000 0.299 89 I C -0.959 174.866 176.117 -0.486 0.000 1.036 89 I CA -0.890 60.177 61.300 -0.388 0.000 1.074 89 I CB 2.070 39.786 38.000 -0.473 0.000 1.258 89 I HN 0.479 nan 8.210 nan 0.000 0.430 90 D N 4.679 124.922 120.400 -0.261 0.000 2.193 90 D HA 0.559 5.199 4.640 0.000 0.000 0.244 90 D C -1.158 174.985 176.300 -0.262 0.000 1.064 90 D CA 0.314 54.250 54.000 -0.107 0.000 0.845 90 D CB 1.074 41.966 40.800 0.153 0.000 1.148 90 D HN 0.396 nan 8.370 nan 0.000 0.464 91 F N 1.139 121.041 119.950 -0.079 0.000 2.480 91 F HA 0.533 5.060 4.527 0.000 0.000 0.329 91 F C -0.127 175.455 175.800 -0.364 0.000 1.091 91 F CA -1.121 56.801 58.000 -0.129 0.000 0.972 91 F CB 1.580 40.543 39.000 -0.062 0.000 1.150 91 F HN -0.021 nan 8.300 nan 0.000 0.467 92 V N 2.882 122.788 119.914 -0.014 0.000 2.448 92 V HA 0.385 4.505 4.120 0.000 0.000 0.295 92 V C -0.053 175.993 176.094 -0.079 0.000 1.025 92 V CA -1.134 61.063 62.300 -0.171 0.000 0.859 92 V CB 1.536 33.313 31.823 -0.077 0.000 0.988 92 V HN 0.624 nan 8.190 nan 0.000 0.431 93 R N 3.074 123.520 120.500 -0.091 0.000 2.483 93 R HA 0.333 4.673 4.340 0.000 0.000 0.329 93 R C 0.646 176.927 176.300 -0.032 0.000 0.961 93 R CA 0.458 56.528 56.100 -0.050 0.000 1.041 93 R CB 0.069 30.356 30.300 -0.020 0.000 0.930 93 R HN 0.973 nan 8.270 nan 0.000 0.413 94 A N 0.000 122.795 122.820 -0.042 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 94 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486