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 2aw4_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 -0.467 119.417 119.950 -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 1.700 59.616 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 0.557 nan 8.300 nan 0.000 0.137 3 T N -0.877 113.682 114.554 0.007 0.000 3.121 3 T HA 0.566 4.916 4.350 -0.000 0.000 0.377 3 T C -1.015 173.625 174.700 -0.101 0.000 1.820 3 T CA -0.640 61.415 62.100 -0.074 0.000 1.098 3 T CB 1.366 70.175 68.868 -0.098 0.000 1.681 3 T HN 0.741 nan 8.240 nan 0.000 0.492 4 I N 2.712 123.222 120.570 -0.101 0.000 2.787 4 I HA 0.193 4.363 4.170 -0.000 0.000 0.275 4 I C -0.129 175.947 176.117 -0.069 0.000 1.371 4 I CA -0.907 60.343 61.300 -0.084 0.000 0.949 4 I CB 0.821 38.744 38.000 -0.128 0.000 1.407 4 I HN 0.715 nan 8.210 nan 0.000 0.557 5 N N 4.074 122.739 118.700 -0.058 0.000 2.458 5 N HA 0.532 5.272 4.740 -0.000 0.000 0.258 5 N C -0.430 175.049 175.510 -0.051 0.000 1.219 5 N CA -0.039 52.979 53.050 -0.053 0.000 0.902 5 N CB 2.119 40.576 38.487 -0.049 0.000 1.076 5 N HN 0.503 nan 8.380 nan 0.000 0.455 6 A N 0.677 123.468 122.820 -0.049 0.000 2.511 6 A HA 0.515 4.835 4.320 -0.000 0.000 0.293 6 A C -0.787 176.773 177.584 -0.040 0.000 1.098 6 A CA -0.777 51.229 52.037 -0.052 0.000 0.643 6 A CB 1.239 20.212 19.000 -0.046 0.000 1.302 6 A HN 0.609 nan 8.150 nan 0.000 0.446 7 E N -0.973 119.205 120.200 -0.037 0.000 2.875 7 E HA 0.660 5.010 4.350 -0.000 0.000 0.208 7 E C -0.756 175.838 176.600 -0.010 0.000 0.712 7 E CA -0.394 55.992 56.400 -0.023 0.000 1.321 7 E CB 0.699 30.384 29.700 -0.024 0.000 1.796 7 E HN 0.499 nan 8.360 nan 0.000 0.410 8 V N 1.525 121.437 119.914 -0.003 0.000 2.680 8 V HA 0.317 4.437 4.120 -0.000 0.000 0.309 8 V C 0.182 176.286 176.094 0.016 0.000 1.052 8 V CA -0.960 61.347 62.300 0.011 0.000 0.908 8 V CB 1.780 33.609 31.823 0.011 0.000 1.001 8 V HN 0.363 nan 8.190 nan 0.000 0.431 9 R N 2.693 123.211 120.500 0.031 0.000 2.458 9 R HA 0.059 4.399 4.340 -0.000 0.000 0.303 9 R C 1.071 177.390 176.300 0.032 0.000 1.013 9 R CA 0.414 56.537 56.100 0.039 0.000 1.026 9 R CB 0.167 30.502 30.300 0.059 0.000 0.948 9 R HN 0.873 nan 8.270 nan 0.000 0.417 10 K N 3.418 123.835 120.400 0.028 0.000 1.974 10 K HA -0.078 4.242 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 1.000 57.301 56.287 0.024 0.000 0.947 10 K CB 0.143 32.655 32.500 0.019 0.000 0.735 10 K HN 0.592 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 0.120 4.470 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 1.086 30.803 29.700 0.028 0.000 1.284 11 E HN 0.092 nan 8.360 nan 0.000 0.557 12 Q N -0.023 119.800 119.800 0.037 0.000 2.359 12 Q HA 0.548 4.888 4.340 -0.000 0.000 0.274 12 Q C -0.799 175.223 176.000 0.036 0.000 1.074 12 Q CA 0.003 55.831 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 2.704 111.528 108.800 0.040 0.000 2.555 13 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 13 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 13 G C -0.074 174.847 174.900 0.034 0.000 1.275 13 G CA -0.161 44.957 45.100 0.030 0.000 0.871 13 G HN 0.765 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 2.593 179.211 176.600 0.030 0.000 1.047 14 K CA 2.610 58.913 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 0.774 109.589 108.800 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 1.762 46.877 45.100 0.025 0.000 0.793 15 G HN 0.508 nan 8.290 nan 0.000 0.633 16 A N -0.152 122.688 122.820 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 18.243 19.000 0.038 0.000 0.818 16 A HN 0.387 nan 8.150 nan 0.000 0.443 17 S N -0.182 115.554 115.700 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 0.652 121.188 120.500 0.060 0.000 2.154 18 R HA -0.100 4.240 4.340 -0.000 0.000 0.248 18 R C 2.600 178.930 176.300 0.049 0.000 1.155 18 R CA 1.398 57.530 56.100 0.053 0.000 0.979 18 R CB -0.294 30.030 30.300 0.040 0.000 0.869 18 R HN 0.394 nan 8.270 nan 0.000 0.452 19 R N 0.513 121.040 120.500 0.044 0.000 2.062 19 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 19 R C 2.395 178.718 176.300 0.040 0.000 1.136 19 R CA 1.223 57.344 56.100 0.035 0.000 0.948 19 R CB -0.438 29.880 30.300 0.030 0.000 0.845 19 R HN 0.206 nan 8.270 nan 0.000 0.430 20 L N 0.383 121.636 121.223 0.050 0.000 2.127 20 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 20 L C 2.512 179.425 176.870 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 0.163 120.718 120.500 0.090 0.000 2.115 21 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 21 R C 2.447 178.768 176.300 0.034 0.000 1.100 21 R CA 1.083 57.241 56.100 0.098 0.000 0.980 21 R CB -0.323 30.035 30.300 0.097 0.000 0.875 21 R HN 0.353 nan 8.270 nan 0.000 0.445 22 A N 1.071 123.907 122.820 0.027 0.000 2.015 22 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 22 A C 1.821 179.409 177.584 0.006 0.000 1.163 22 A CA 1.452 53.493 52.037 0.008 0.000 0.646 22 A CB -0.100 18.908 19.000 0.013 0.000 0.806 22 A HN 0.313 nan 8.150 nan 0.000 0.448 23 A N -1.073 121.757 122.820 0.017 0.000 2.640 23 A HA 0.446 4.766 4.320 -0.000 0.000 0.282 23 A C 0.752 178.350 177.584 0.024 0.000 1.357 23 A CA 0.417 52.463 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 0.495 nan 8.150 nan 0.000 0.541 24 N N -0.604 118.115 118.700 0.031 0.000 1.771 24 N HA -0.232 4.508 4.740 -0.000 0.000 0.215 24 N C 0.201 175.803 175.510 0.154 0.000 0.901 24 N CA 2.327 55.426 53.050 0.081 0.000 4.070 24 N CB -1.343 37.196 38.487 0.087 0.000 0.698 24 N HN 0.710 nan 8.380 nan 0.000 0.274 25 K N 0.961 121.385 120.400 0.040 0.000 2.339 25 K HA 0.280 4.600 4.320 -0.000 0.000 0.260 25 K C 0.022 176.657 176.600 0.059 0.000 0.989 25 K CA 1.041 57.273 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 -2.861 117.159 119.950 0.117 0.000 2.719 26 F HA 0.423 4.950 4.527 -0.000 0.000 0.309 26 F C -3.063 172.792 175.800 0.090 0.000 1.138 26 F CA -3.107 54.963 58.000 0.116 0.000 0.943 26 F CB 0.354 39.456 39.000 0.170 0.000 1.304 26 F HN 0.328 nan 8.300 nan 0.000 0.445 27 P HA 0.527 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 0.202 63.463 63.100 0.268 0.000 0.795 27 P CB 1.427 33.317 31.700 0.317 0.000 1.022 28 A N 0.011 122.857 122.820 0.044 0.000 2.522 28 A HA 0.635 4.955 4.320 -0.000 0.000 0.294 28 A C -1.253 176.376 177.584 0.075 0.000 1.001 28 A CA -0.591 51.390 52.037 -0.093 0.000 0.642 28 A CB 0.223 19.314 19.000 0.152 0.000 1.326 28 A HN 0.542 nan 8.150 nan 0.000 0.435 29 I N -1.730 118.913 120.570 0.121 0.000 3.006 29 I HA 0.820 4.990 4.170 -0.000 0.000 0.306 29 I C -1.181 175.080 176.117 0.240 0.000 1.250 29 I CA -0.986 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 0.538 nan 8.210 nan 0.000 0.442 30 I N 3.619 124.317 120.570 0.214 0.000 2.533 30 I HA 0.578 4.748 4.170 -0.000 0.000 0.290 30 I C -1.356 174.850 176.117 0.148 0.000 1.056 30 I CA -0.566 60.784 61.300 0.083 0.000 1.057 30 I CB 2.096 40.135 38.000 0.065 0.000 1.240 30 I HN 0.711 nan 8.210 nan 0.000 0.423 31 Y N 3.288 123.650 120.300 0.103 0.000 2.689 31 Y HA 0.881 5.431 4.550 -0.000 0.000 0.333 31 Y C -0.411 175.528 175.900 0.065 0.000 1.208 31 Y CA -1.671 56.474 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 0.226 109.192 108.800 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 -0.243 174.717 174.900 0.101 0.000 1.313 32 G CA 0.044 45.250 45.100 0.178 0.000 1.001 32 G HN 2.712 nan 8.290 nan 0.000 0.573 33 G N 1.094 109.946 108.800 0.087 0.000 2.660 33 G HA2 0.031 3.991 3.960 -0.000 0.000 0.247 33 G HA3 0.031 3.991 3.960 -0.000 0.000 0.247 33 G C 0.411 175.342 174.900 0.053 0.000 1.328 33 G CA 0.066 45.200 45.100 0.057 0.000 0.884 33 G HN 1.307 nan 8.290 nan 0.000 0.531 34 K N 1.673 122.097 120.400 0.039 0.000 3.077 34 K HA 0.105 4.425 4.320 -0.000 0.000 0.269 34 K C 0.067 176.689 176.600 0.036 0.000 0.973 34 K CA 0.845 57.152 56.287 0.034 0.000 1.162 34 K CB -0.275 32.240 32.500 0.025 0.000 1.079 34 K HN 0.482 nan 8.250 nan 0.000 0.456 35 E N 0.308 120.537 120.200 0.049 0.000 2.244 35 E HA 0.306 4.656 4.350 -0.000 0.000 0.260 35 E C -0.786 175.857 176.600 0.072 0.000 0.884 35 E CA -0.693 55.738 56.400 0.052 0.000 0.777 35 E CB 1.391 31.119 29.700 0.047 0.000 1.197 35 E HN 0.052 nan 8.360 nan 0.000 0.416 36 A N 4.447 127.304 122.820 0.062 0.000 2.492 36 A HA 0.337 4.657 4.320 -0.000 0.000 0.236 36 A C -1.965 175.678 177.584 0.099 0.000 1.078 36 A CA -0.670 51.410 52.037 0.071 0.000 0.773 36 A CB -0.658 18.372 19.000 0.051 0.000 1.023 36 A HN 0.420 nan 8.150 nan 0.000 0.504 37 P HA 0.227 nan 4.420 nan 0.000 0.269 37 P C -0.811 176.567 177.300 0.131 0.000 1.205 37 P CA 0.215 63.415 63.100 0.168 0.000 0.780 37 P CB 0.256 32.040 31.700 0.140 0.000 0.858 38 L N 1.318 122.631 121.223 0.150 0.000 2.563 38 L HA 0.576 4.916 4.340 -0.000 0.000 0.259 38 L C -0.701 176.244 176.870 0.126 0.000 1.034 38 L CA -0.516 54.390 54.840 0.111 0.000 0.899 38 L CB 0.530 42.638 42.059 0.082 0.000 1.159 38 L HN 0.365 nan 8.230 nan 0.000 0.456 39 A N 5.472 128.366 122.820 0.123 0.000 2.450 39 A HA 0.661 4.981 4.320 -0.000 0.000 0.255 39 A C 0.018 177.663 177.584 0.101 0.000 1.096 39 A CA -0.126 51.990 52.037 0.131 0.000 0.778 39 A CB -0.001 19.076 19.000 0.128 0.000 1.031 39 A HN 0.749 nan 8.150 nan 0.000 0.494 40 I N -0.791 119.843 120.570 0.106 0.000 3.457 40 I HA 0.806 4.976 4.170 -0.000 0.000 0.307 40 I C -0.671 175.483 176.117 0.063 0.000 1.138 40 I CA -1.014 60.331 61.300 0.074 0.000 0.974 40 I CB 1.678 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 -1.712 174.791 176.600 -0.161 0.000 0.882 41 E CA -0.877 55.488 56.400 -0.059 0.000 0.758 41 E CB 2.631 32.305 29.700 -0.043 0.000 1.195 41 E HN 0.678 nan 8.360 nan 0.000 0.419 42 L N 0.364 121.343 121.223 -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 -0.001 120.188 120.400 -0.352 0.000 2.399 43 D HA -0.037 4.603 4.640 -0.000 0.000 0.241 43 D C 0.301 176.560 176.300 -0.068 0.000 1.133 43 D CA 0.350 54.238 54.000 -0.186 0.000 0.890 43 D CB 1.228 41.995 40.800 -0.055 0.000 1.201 43 D HN 0.693 nan 8.370 nan 0.000 0.432 44 H N 2.377 121.499 119.070 0.088 0.000 2.266 44 H HA -0.074 4.482 4.556 -0.000 0.000 0.309 44 H C 1.145 176.625 175.328 0.253 0.000 1.054 44 H CA 1.682 57.974 56.048 0.407 0.000 1.328 44 H CB 0.090 30.047 29.762 0.326 0.000 1.407 44 H HN 0.481 nan 8.280 nan 0.000 0.508 45 D N 0.085 120.646 120.400 0.267 0.000 2.276 45 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 45 D C 1.760 178.109 176.300 0.082 0.000 1.004 45 D CA 1.375 55.462 54.000 0.145 0.000 0.898 45 D CB 0.063 40.929 40.800 0.110 0.000 0.906 45 D HN 0.222 nan 8.370 nan 0.000 0.457 46 K N -0.058 120.391 120.400 0.083 0.000 2.065 46 K HA 0.026 4.346 4.320 -0.000 0.000 0.211 46 K C 2.117 178.776 176.600 0.098 0.000 1.025 46 K CA 0.200 56.521 56.287 0.055 0.000 0.948 46 K CB -0.618 31.899 32.500 0.029 0.000 0.798 46 K HN -0.164 nan 8.250 nan 0.000 0.450 47 V N 1.599 121.619 119.914 0.176 0.000 2.453 47 V HA -0.264 3.856 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 2.018 64.521 62.300 0.338 0.000 1.070 47 V CB -0.549 31.618 31.823 0.574 0.000 0.664 47 V HN 0.425 nan 8.190 nan 0.000 0.461 48 M N 0.944 120.589 119.600 0.075 0.000 2.319 48 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 48 M C 1.469 177.764 176.300 -0.009 0.000 1.068 48 M CA 1.722 56.938 55.300 -0.141 0.000 1.118 48 M CB -0.831 31.466 32.600 -0.506 0.000 1.395 48 M HN 0.303 nan 8.290 nan 0.000 0.435 49 N N -1.033 117.698 118.700 0.051 0.000 2.299 49 N HA 0.198 4.938 4.740 -0.000 0.000 0.187 49 N C 0.938 176.499 175.510 0.085 0.000 1.099 49 N CA 0.416 53.499 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 0.421 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 0.437 177.021 176.300 0.473 0.000 1.123 50 M CA 0.531 55.925 55.300 0.157 0.000 1.060 50 M CB 0.049 32.685 32.600 0.060 0.000 1.535 50 M HN 0.167 nan 8.290 nan 0.000 0.507 51 Q N -0.293 119.754 119.800 0.411 0.000 2.296 51 Q HA 0.427 4.767 4.340 -0.000 0.000 0.273 51 Q C 1.178 177.262 176.000 0.141 0.000 0.900 51 Q CA 0.134 56.091 55.803 0.256 0.000 0.993 51 Q CB -0.056 28.606 28.738 -0.127 0.000 1.132 51 Q HN 0.266 nan 8.270 nan 0.000 0.439 52 A N 0.914 123.831 122.820 0.161 0.000 1.883 52 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 52 A C 1.117 178.773 177.584 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 19.094 19.000 0.095 0.000 0.822 52 A HN 0.342 nan 8.150 nan 0.000 0.444 53 K N -3.199 117.280 120.400 0.132 0.000 2.409 53 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 53 K C 0.844 177.487 176.600 0.070 0.000 1.036 53 K CA 0.059 56.415 56.287 0.116 0.000 0.871 53 K CB 1.645 34.206 32.500 0.101 0.000 1.374 53 K HN 0.088 nan 8.250 nan 0.000 0.459 54 A N 1.317 124.210 122.820 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 2.134 54.263 52.037 0.154 0.000 0.659 54 A CB -0.682 18.413 19.000 0.158 0.000 0.808 54 A HN 0.831 nan 8.150 nan 0.000 0.465 55 E N -1.857 118.276 120.200 -0.113 0.000 2.394 55 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 55 E C 1.413 177.592 176.600 -0.702 0.000 1.029 55 E CA 1.108 57.302 56.400 -0.345 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 -0.969 118.564 119.950 -0.695 0.000 2.317 56 F HA -0.055 4.472 4.527 -0.000 0.000 0.293 56 F C 1.367 176.882 175.800 -0.474 0.000 1.085 56 F CA 0.561 58.157 58.000 -0.674 0.000 1.390 56 F CB 0.291 38.789 39.000 -0.837 0.000 1.077 56 F HN -0.021 nan 8.300 nan 0.000 0.517 57 Y N -1.418 119.016 120.300 0.222 0.000 2.490 57 Y HA 0.018 4.568 4.550 -0.000 0.000 0.285 57 Y C 2.180 178.105 175.900 0.042 0.000 1.117 57 Y CA 0.361 58.537 58.100 0.126 0.000 1.262 57 Y CB -0.059 38.440 38.460 0.065 0.000 1.043 57 Y HN -0.051 nan 8.280 nan 0.000 0.553 58 S N -1.242 114.499 115.700 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 -0.270 57.940 58.200 0.016 0.000 0.896 58 S CB 0.132 63.336 63.200 0.006 0.000 0.838 58 S HN 0.178 nan 8.310 nan 0.000 0.604 59 E N 2.467 122.575 120.200 -0.154 0.000 2.354 59 E HA 0.221 4.571 4.350 -0.000 0.000 0.269 59 E C -0.771 175.699 176.600 -0.217 0.000 1.036 59 E CA -0.091 56.197 56.400 -0.187 0.000 0.876 59 E CB 1.019 30.570 29.700 -0.247 0.000 1.009 59 E HN 0.015 nan 8.360 nan 0.000 0.416 60 V N 5.416 125.240 119.914 -0.150 0.000 2.655 60 V HA 0.025 4.145 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 0.329 62.546 62.300 -0.138 0.000 1.095 60 V CB 0.173 31.940 31.823 -0.093 0.000 0.952 60 V HN 0.475 nan 8.190 nan 0.000 0.485 61 L N 3.917 125.011 121.223 -0.215 0.000 2.335 61 L HA 0.738 5.078 4.340 -0.000 0.000 0.268 61 L C 0.217 176.968 176.870 -0.199 0.000 1.016 61 L CA -0.672 54.038 54.840 -0.216 0.000 0.805 61 L CB 2.052 43.923 42.059 -0.313 0.000 1.311 61 L HN 0.725 nan 8.230 nan 0.000 0.456 62 T N -1.573 112.883 114.554 -0.163 0.000 2.892 62 T HA 0.541 4.891 4.350 -0.000 0.000 0.311 62 T C -0.373 174.224 174.700 -0.173 0.000 1.033 62 T CA -0.400 61.607 62.100 -0.155 0.000 0.991 62 T CB 0.364 69.175 68.868 -0.094 0.000 0.981 62 T HN 0.350 nan 8.240 nan 0.000 0.457 63 I N 3.551 123.987 120.570 -0.223 0.000 2.278 63 I HA 0.116 4.286 4.170 -0.000 0.000 0.300 63 I C 0.365 176.412 176.117 -0.116 0.000 1.174 63 I CA -0.797 60.387 61.300 -0.193 0.000 1.347 63 I CB 0.287 38.135 38.000 -0.254 0.000 1.473 63 I HN 0.462 nan 8.210 nan 0.000 0.595 64 V N 7.409 127.269 119.914 -0.090 0.000 2.500 64 V HA -0.032 4.088 4.120 -0.000 0.000 0.267 64 V C 0.417 176.478 176.094 -0.054 0.000 0.977 64 V CA 0.128 62.389 62.300 -0.066 0.000 1.151 64 V CB -0.765 31.024 31.823 -0.057 0.000 1.013 64 V HN 0.555 nan 8.190 nan 0.000 0.467 65 V N 0.943 120.828 119.914 -0.048 0.000 2.932 65 V HA 0.612 4.731 4.120 -0.000 0.000 0.307 65 V C 0.423 176.501 176.094 -0.026 0.000 1.147 65 V CA -0.609 61.670 62.300 -0.034 0.000 0.951 65 V CB 1.836 33.641 31.823 -0.030 0.000 1.031 65 V HN 0.690 nan 8.190 nan 0.000 0.426 66 D N 1.907 122.296 120.400 -0.019 0.000 3.067 66 D HA -0.268 4.372 4.640 -0.000 0.000 0.216 66 D C 1.424 177.714 176.300 -0.016 0.000 1.162 66 D CA 2.446 56.438 54.000 -0.014 0.000 0.960 66 D CB -0.892 39.903 40.800 -0.009 0.000 1.129 66 D HN 2.379 nan 8.370 nan 0.000 0.408 67 G N 0.286 109.073 108.800 -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 0.822 nan 8.290 nan 0.000 0.535 68 K N 1.200 121.587 120.400 -0.021 0.000 2.180 68 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 68 K C 0.484 177.067 176.600 -0.030 0.000 1.014 68 K CA -0.219 56.056 56.287 -0.021 0.000 0.913 68 K CB 1.045 33.535 32.500 -0.016 0.000 1.008 68 K HN 0.316 nan 8.250 nan 0.000 0.490 69 E N 1.768 121.951 120.200 -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 -0.322 56.056 56.400 -0.038 0.000 0.905 69 E CB 0.554 30.235 29.700 -0.032 0.000 0.984 69 E HN 0.728 nan 8.360 nan 0.000 0.427 70 I N -0.629 119.903 120.570 -0.062 0.000 3.481 70 I HA 0.204 4.374 4.170 -0.000 0.000 0.267 70 I C -0.439 175.621 176.117 -0.094 0.000 1.044 70 I CA -0.057 61.196 61.300 -0.078 0.000 1.902 70 I CB -1.072 36.866 38.000 -0.104 0.000 1.680 70 I HN 0.535 nan 8.210 nan 0.000 0.426 71 K N 2.642 122.968 120.400 -0.124 0.000 6.236 71 K HA -0.069 4.251 4.320 -0.000 0.000 0.607 71 K C -0.041 176.472 176.600 -0.144 0.000 1.570 71 K CA 0.660 56.869 56.287 -0.131 0.000 1.551 71 K CB -1.040 31.408 32.500 -0.087 0.000 1.812 71 K HN 0.547 nan 8.250 nan 0.000 0.338 72 V N -1.192 118.592 119.914 -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 -0.190 0.000 0.789 72 V CB 1.592 33.183 31.823 -0.387 0.000 1.327 72 V HN 0.534 nan 8.190 nan 0.000 0.433 73 K N 0.119 120.543 120.400 0.041 0.000 2.579 73 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 73 K C -1.096 175.705 176.600 0.334 0.000 0.950 73 K CA 0.246 56.611 56.287 0.130 0.000 0.862 73 K CB 1.581 34.116 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 0.994 178.698 177.584 0.201 0.000 1.288 74 A CA 0.283 52.558 52.037 0.398 0.000 0.956 74 A CB 0.245 19.601 19.000 0.594 0.000 1.135 74 A HN 0.775 nan 8.150 nan 0.000 0.535 75 Q N 1.365 121.222 119.800 0.094 0.000 2.263 75 Q HA 0.060 4.400 4.340 -0.000 0.000 0.196 75 Q C -0.162 175.837 176.000 -0.001 0.000 0.965 75 Q CA 0.845 56.677 55.803 0.049 0.000 0.851 75 Q CB 0.303 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 -0.794 119.587 120.400 -0.032 0.000 2.523 76 D HA 0.448 5.088 4.640 -0.000 0.000 0.236 76 D C -1.717 174.514 176.300 -0.115 0.000 1.094 76 D CA -0.696 53.269 54.000 -0.058 0.000 0.942 76 D CB 2.490 43.291 40.800 0.003 0.000 1.447 76 D HN 0.039 nan 8.370 nan 0.000 0.479 77 V N 0.111 119.950 119.914 -0.125 0.000 2.888 77 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 77 V C -1.737 174.298 176.094 -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 33.646 31.823 -0.221 0.000 1.021 77 V HN 0.581 nan 8.190 nan 0.000 0.426 78 Q N 5.014 124.770 119.800 -0.074 0.000 2.700 78 Q HA 0.417 4.757 4.340 -0.000 0.000 0.249 78 Q C -0.185 175.778 176.000 -0.063 0.000 1.033 78 Q CA -0.578 55.200 55.803 -0.043 0.000 0.804 78 Q CB 1.331 30.075 28.738 0.010 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 30.828 30.300 -0.039 0.000 1.091 79 R HN 0.402 nan 8.270 nan 0.000 0.540 80 H N 1.063 120.105 119.070 -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 -0.810 55.210 56.048 -0.047 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 -0.165 nan 4.420 nan 0.000 0.217 81 P C -0.363 177.211 177.300 0.456 0.000 1.148 81 P CA 2.093 65.311 63.100 0.195 0.000 0.828 81 P CB 0.074 31.887 31.700 0.189 0.000 0.783 82 Y N -5.901 114.604 120.300 0.342 0.000 2.463 82 Y HA 0.397 4.947 4.550 -0.000 0.000 0.288 82 Y C 0.278 176.228 175.900 0.084 0.000 1.041 82 Y CA -0.804 57.401 58.100 0.174 0.000 1.054 82 Y CB -0.034 38.496 38.460 0.117 0.000 1.380 82 Y HN -0.401 nan 8.280 nan 0.000 0.581 83 K N 3.731 123.800 120.400 -0.552 0.000 2.298 83 K HA 0.254 4.574 4.320 -0.000 0.000 0.280 83 K C -2.620 173.804 176.600 -0.294 0.000 1.032 83 K CA -1.826 54.057 56.287 -0.674 0.000 0.958 83 K CB 0.569 32.276 32.500 -1.322 0.000 0.978 83 K HN -0.080 nan 8.250 nan 0.000 0.472 84 P HA -0.091 nan 4.420 nan 0.000 0.245 84 P C -1.316 175.980 177.300 -0.006 0.000 1.670 84 P CA 0.566 63.633 63.100 -0.055 0.000 1.146 84 P CB -0.242 31.436 31.700 -0.036 0.000 1.954 85 K N -0.182 120.234 120.400 0.027 0.000 2.755 85 K HA 0.597 4.917 4.320 -0.000 0.000 0.294 85 K C -1.662 175.012 176.600 0.123 0.000 1.060 85 K CA -1.044 55.350 56.287 0.179 0.000 0.845 85 K CB 0.449 33.055 32.500 0.177 0.000 1.539 85 K HN -0.188 nan 8.250 nan 0.000 0.379 86 L N 0.024 121.337 121.223 0.150 0.000 2.256 86 L HA 0.497 4.837 4.340 -0.000 0.000 0.261 86 L C 0.339 177.194 176.870 -0.026 0.000 1.022 86 L CA -0.226 54.590 54.840 -0.039 0.000 0.828 86 L CB 1.813 43.705 42.059 -0.278 0.000 1.374 86 L HN 0.943 nan 8.230 nan 0.000 0.436 87 Q N -1.005 118.730 119.800 -0.108 0.000 2.380 87 Q HA 0.242 4.582 4.340 -0.000 0.000 0.181 87 Q C -0.696 175.289 176.000 -0.025 0.000 0.657 87 Q CA 0.092 55.880 55.803 -0.026 0.000 0.819 87 Q CB 0.371 29.130 28.738 0.035 0.000 1.184 87 Q HN 0.620 nan 8.270 nan 0.000 0.535 88 H N 0.193 119.213 119.070 -0.083 0.000 2.489 88 H HA 0.595 5.151 4.556 -0.000 0.000 0.343 88 H C -1.339 173.928 175.328 -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 1.326 121.623 120.570 -0.456 0.000 2.646 89 I HA 0.444 4.614 4.170 -0.000 0.000 0.299 89 I C -0.958 174.867 176.117 -0.486 0.000 1.036 89 I CA -0.889 60.179 61.300 -0.388 0.000 1.074 89 I CB 2.068 39.784 38.000 -0.473 0.000 1.258 89 I HN 0.479 nan 8.210 nan 0.000 0.430 90 D N 4.692 124.935 120.400 -0.261 0.000 2.193 90 D HA 0.559 5.199 4.640 -0.000 0.000 0.244 90 D C -1.155 174.988 176.300 -0.262 0.000 1.064 90 D CA 0.314 54.250 54.000 -0.107 0.000 0.845 90 D CB 1.073 41.965 40.800 0.153 0.000 1.148 90 D HN 0.396 nan 8.370 nan 0.000 0.464 91 F N 1.136 121.039 119.950 -0.079 0.000 2.480 91 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 91 F C -0.124 175.458 175.800 -0.364 0.000 1.091 91 F CA -1.121 56.801 58.000 -0.129 0.000 0.972 91 F CB 1.579 40.542 39.000 -0.062 0.000 1.150 91 F HN -0.021 nan 8.300 nan 0.000 0.467 92 V N 2.873 122.779 119.914 -0.014 0.000 2.448 92 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 92 V C -0.055 175.992 176.094 -0.079 0.000 1.025 92 V CA -1.135 61.062 62.300 -0.172 0.000 0.859 92 V CB 1.537 33.314 31.823 -0.078 0.000 0.988 92 V HN 0.624 nan 8.190 nan 0.000 0.431 93 R N 3.075 123.521 120.500 -0.091 0.000 2.483 93 R HA 0.332 4.672 4.340 -0.000 0.000 0.329 93 R C 0.648 176.929 176.300 -0.032 0.000 0.961 93 R CA 0.459 56.529 56.100 -0.050 0.000 1.041 93 R CB 0.066 30.353 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