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 2qbk_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 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.130 55.300 -0.283 0.000 0.988 1 M CB 0.000 32.288 32.600 -0.519 0.000 1.302 2 F N 0.474 120.409 119.950 -0.025 0.000 2.685 2 F HA -0.103 4.424 4.527 -0.000 0.000 0.336 2 F C 0.404 176.187 175.800 -0.028 0.000 1.061 2 F CA 1.100 59.095 58.000 -0.009 0.000 1.118 2 F CB -2.434 36.552 39.000 -0.023 0.000 1.436 2 F HN 0.692 nan 8.300 nan 0.000 0.816 3 T N -0.302 114.338 114.554 0.143 0.000 2.761 3 T HA 0.526 4.876 4.350 0.000 0.000 0.287 3 T C 0.633 175.380 174.700 0.078 0.000 0.931 3 T CA -0.452 61.690 62.100 0.071 0.000 1.164 3 T CB 0.419 69.313 68.868 0.042 0.000 0.876 3 T HN 0.422 nan 8.240 nan 0.000 0.534 4 I N 3.920 124.517 120.570 0.044 0.000 2.802 4 I HA 0.163 4.333 4.170 0.000 0.000 0.307 4 I C 0.504 176.637 176.117 0.026 0.000 1.232 4 I CA -1.071 60.254 61.300 0.041 0.000 1.060 4 I CB -0.437 37.567 38.000 0.007 0.000 1.866 4 I HN 0.681 nan 8.210 nan 0.000 0.568 5 N N 3.086 121.801 118.700 0.025 0.000 2.353 5 N HA 0.259 4.999 4.740 0.000 0.000 0.248 5 N C -0.193 175.324 175.510 0.012 0.000 1.240 5 N CA 0.188 53.247 53.050 0.016 0.000 0.862 5 N CB 1.487 39.984 38.487 0.015 0.000 1.086 5 N HN 0.506 nan 8.380 nan 0.000 0.453 6 A N 0.481 123.304 122.820 0.005 0.000 5.810 6 A HA 0.634 4.954 4.320 0.000 0.000 0.151 6 A C -1.308 176.272 177.584 -0.006 0.000 0.903 6 A CA -0.244 51.788 52.037 -0.007 0.000 1.207 6 A CB 0.510 19.502 19.000 -0.013 0.000 2.339 6 A HN 0.898 nan 8.150 nan 0.000 1.102 7 E N -1.417 118.777 120.200 -0.010 0.000 2.331 7 E HA 0.493 4.843 4.350 0.000 0.000 0.263 7 E C -1.579 175.018 176.600 -0.004 0.000 1.224 7 E CA -0.800 55.597 56.400 -0.005 0.000 0.898 7 E CB 0.855 30.552 29.700 -0.005 0.000 1.591 7 E HN 0.657 nan 8.360 nan 0.000 0.463 8 V N 1.305 121.219 119.914 0.001 0.000 2.539 8 V HA 0.343 4.463 4.120 0.000 0.000 0.292 8 V C 0.373 176.468 176.094 0.002 0.000 1.045 8 V CA -0.883 61.419 62.300 0.004 0.000 0.945 8 V CB 1.145 32.973 31.823 0.009 0.000 0.993 8 V HN 0.443 nan 8.190 nan 0.000 0.464 9 R N 3.096 123.598 120.500 0.004 0.000 2.421 9 R HA 0.065 4.405 4.340 0.000 0.000 0.305 9 R C 1.307 177.611 176.300 0.006 0.000 1.039 9 R CA 0.109 56.212 56.100 0.005 0.000 1.003 9 R CB 0.257 30.563 30.300 0.011 0.000 0.959 9 R HN 0.691 nan 8.270 nan 0.000 0.427 10 K N 2.421 122.824 120.400 0.005 0.000 2.103 10 K HA -0.115 4.205 4.320 0.000 0.000 0.204 10 K C -0.083 176.521 176.600 0.006 0.000 1.052 10 K CA 1.369 57.659 56.287 0.005 0.000 0.945 10 K CB 0.488 32.991 32.500 0.005 0.000 0.722 10 K HN 0.595 nan 8.250 nan 0.000 0.443 11 E N -1.445 118.759 120.200 0.007 0.000 2.490 11 E HA 0.175 4.525 4.350 0.000 0.000 0.176 11 E C -0.963 175.641 176.600 0.007 0.000 0.781 11 E CA -0.824 55.580 56.400 0.006 0.000 0.911 11 E CB 1.091 30.794 29.700 0.005 0.000 2.014 11 E HN 0.166 nan 8.360 nan 0.000 0.388 12 Q N -1.032 118.771 119.800 0.005 0.000 2.975 12 Q HA 0.506 4.846 4.340 0.000 0.000 0.324 12 Q C -0.674 175.325 176.000 -0.002 0.000 0.830 12 Q CA -0.415 55.390 55.803 0.003 0.000 0.818 12 Q CB 0.612 29.351 28.738 0.003 0.000 1.440 12 Q HN 0.827 nan 8.270 nan 0.000 0.475 13 G N 0.453 109.248 108.800 -0.008 0.000 2.781 13 G HA2 -0.253 3.707 3.960 0.000 0.000 0.683 13 G HA3 -0.253 3.707 3.960 0.000 0.000 0.683 13 G C 0.070 174.964 174.900 -0.011 0.000 1.390 13 G CA 0.138 45.230 45.100 -0.013 0.000 0.850 13 G HN 0.912 nan 8.290 nan 0.000 0.557 14 K N 0.077 120.468 120.400 -0.014 0.000 2.015 14 K HA -0.158 4.162 4.320 0.000 0.000 0.216 14 K C 2.840 179.439 176.600 -0.003 0.000 1.052 14 K CA 2.979 59.259 56.287 -0.011 0.000 0.937 14 K CB -0.955 31.538 32.500 -0.012 0.000 0.719 14 K HN 1.055 nan 8.250 nan 0.000 0.446 15 G N 0.276 109.075 108.800 -0.002 0.000 2.672 15 G HA2 -0.369 3.591 3.960 0.000 0.000 0.218 15 G HA3 -0.369 3.591 3.960 0.000 0.000 0.218 15 G C 1.556 176.459 174.900 0.005 0.000 1.238 15 G CA 1.726 46.827 45.100 0.001 0.000 0.791 15 G HN 0.540 nan 8.290 nan 0.000 0.606 16 A N 0.393 123.216 122.820 0.005 0.000 1.849 16 A HA -0.099 4.221 4.320 0.000 0.000 0.217 16 A C 2.732 180.324 177.584 0.013 0.000 1.202 16 A CA 2.865 54.907 52.037 0.008 0.000 0.629 16 A CB -1.089 17.916 19.000 0.007 0.000 0.834 16 A HN 0.421 nan 8.150 nan 0.000 0.447 17 S N -0.603 115.106 115.700 0.014 0.000 2.377 17 S HA -0.287 4.183 4.470 0.000 0.000 0.224 17 S C 2.082 176.700 174.600 0.030 0.000 1.042 17 S CA 1.986 60.201 58.200 0.025 0.000 1.086 17 S CB -0.466 62.745 63.200 0.019 0.000 0.995 17 S HN 0.575 nan 8.310 nan 0.000 0.428 18 R N 1.252 121.764 120.500 0.019 0.000 2.119 18 R HA -0.034 4.306 4.340 0.000 0.000 0.246 18 R C 2.443 178.754 176.300 0.019 0.000 1.146 18 R CA 1.468 57.580 56.100 0.019 0.000 0.962 18 R CB -0.265 30.042 30.300 0.012 0.000 0.863 18 R HN 0.360 nan 8.270 nan 0.000 0.442 19 R N -0.153 120.356 120.500 0.016 0.000 2.091 19 R HA -0.136 4.204 4.340 0.000 0.000 0.238 19 R C 2.301 178.613 176.300 0.019 0.000 1.136 19 R CA 1.719 57.828 56.100 0.015 0.000 0.959 19 R CB -0.550 29.757 30.300 0.012 0.000 0.856 19 R HN 0.275 nan 8.270 nan 0.000 0.437 20 L N 0.389 121.628 121.223 0.026 0.000 2.012 20 L HA -0.185 4.155 4.340 0.000 0.000 0.210 20 L C 2.527 179.424 176.870 0.045 0.000 1.073 20 L CA 1.439 56.300 54.840 0.035 0.000 0.748 20 L CB -0.543 41.540 42.059 0.041 0.000 0.891 20 L HN 0.170 nan 8.230 nan 0.000 0.431 21 R N 0.305 120.832 120.500 0.046 0.000 2.200 21 R HA -0.132 4.208 4.340 0.000 0.000 0.234 21 R C 2.290 178.582 176.300 -0.013 0.000 1.127 21 R CA 1.166 57.279 56.100 0.023 0.000 0.989 21 R CB -0.517 29.790 30.300 0.012 0.000 0.869 21 R HN 0.379 nan 8.270 nan 0.000 0.459 22 A N 1.090 123.911 122.820 0.000 0.000 2.067 22 A HA 0.050 4.370 4.320 0.000 0.000 0.219 22 A C 1.792 179.376 177.584 0.000 0.000 1.158 22 A CA 1.399 53.433 52.037 -0.006 0.000 0.661 22 A CB 0.025 19.026 19.000 0.002 0.000 0.801 22 A HN 0.318 nan 8.150 nan 0.000 0.452 23 A N -1.240 121.589 122.820 0.015 0.000 2.701 23 A HA 0.485 4.805 4.320 0.000 0.000 0.297 23 A C 0.665 178.281 177.584 0.052 0.000 1.197 23 A CA 0.394 52.447 52.037 0.027 0.000 0.963 23 A CB -0.375 18.641 19.000 0.027 0.000 1.175 23 A HN 0.450 nan 8.150 nan 0.000 0.531 24 N N -0.075 118.654 118.700 0.047 0.000 2.356 24 N HA -0.257 4.483 4.740 0.000 0.000 0.217 24 N C 0.051 175.698 175.510 0.228 0.000 0.296 24 N CA 2.254 55.373 53.050 0.114 0.000 4.166 24 N CB -1.384 37.209 38.487 0.175 0.000 0.821 24 N HN 0.592 nan 8.380 nan 0.000 0.229 25 K N 2.121 122.621 120.400 0.166 0.000 2.196 25 K HA -0.058 4.262 4.320 0.000 0.000 0.254 25 K C -0.388 176.281 176.600 0.116 0.000 1.303 25 K CA 0.523 56.874 56.287 0.106 0.000 1.306 25 K CB -1.295 31.223 32.500 0.030 0.000 0.803 25 K HN 0.404 nan 8.250 nan 0.000 0.469 26 F N 2.601 122.586 119.950 0.059 0.000 2.396 26 F HA 0.452 4.979 4.527 0.000 0.000 0.343 26 F C -1.981 173.851 175.800 0.052 0.000 1.104 26 F CA -3.263 54.766 58.000 0.048 0.000 1.161 26 F CB 0.255 39.294 39.000 0.066 0.000 1.146 26 F HN 0.271 nan 8.300 nan 0.000 0.522 27 P HA 0.452 nan 4.420 nan 0.000 0.273 27 P C -0.842 176.500 177.300 0.070 0.000 1.250 27 P CA 0.051 63.174 63.100 0.038 0.000 0.793 27 P CB 1.554 33.322 31.700 0.112 0.000 1.011 28 A N -0.107 122.737 122.820 0.040 0.000 2.526 28 A HA 0.705 5.025 4.320 0.000 0.000 0.306 28 A C -1.636 175.938 177.584 -0.017 0.000 1.088 28 A CA -0.369 51.563 52.037 -0.176 0.000 0.600 28 A CB 0.204 18.890 19.000 -0.523 0.000 1.423 28 A HN 0.476 nan 8.150 nan 0.000 0.582 29 I N -2.610 117.900 120.570 -0.100 0.000 3.066 29 I HA 0.769 4.939 4.170 0.000 0.000 0.307 29 I C -1.126 175.029 176.117 0.063 0.000 1.366 29 I CA -0.735 60.615 61.300 0.083 0.000 0.972 29 I CB 1.659 39.816 38.000 0.263 0.000 1.307 29 I HN 0.525 nan 8.210 nan 0.000 0.470 30 I N 3.380 124.034 120.570 0.140 0.000 2.503 30 I HA 0.538 4.708 4.170 0.000 0.000 0.282 30 I C -1.258 174.925 176.117 0.109 0.000 1.059 30 I CA -0.423 60.920 61.300 0.071 0.000 1.081 30 I CB 1.244 39.307 38.000 0.105 0.000 1.210 30 I HN 0.726 nan 8.210 nan 0.000 0.450 31 Y N 2.953 123.292 120.300 0.065 0.000 2.665 31 Y HA 0.957 5.507 4.550 -0.000 0.000 0.336 31 Y C 0.290 176.215 175.900 0.042 0.000 1.085 31 Y CA -1.898 56.230 58.100 0.046 0.000 1.096 31 Y CB 1.596 40.081 38.460 0.041 0.000 1.301 31 Y HN 0.663 nan 8.280 nan 0.000 0.493 32 G N -0.035 108.903 108.800 0.229 0.000 3.035 32 G HA2 0.495 4.455 3.960 0.000 0.000 0.674 32 G HA3 0.495 4.455 3.960 0.000 0.000 0.674 32 G C -0.310 174.630 174.900 0.065 0.000 1.159 32 G CA -0.205 44.972 45.100 0.128 0.000 1.098 32 G HN 2.378 nan 8.290 nan 0.000 0.473 33 G N 1.085 109.926 108.800 0.067 0.000 2.288 33 G HA2 0.281 4.241 3.960 0.000 0.000 0.227 33 G HA3 0.281 4.241 3.960 0.000 0.000 0.227 33 G C 0.663 175.587 174.900 0.040 0.000 1.339 33 G CA 0.458 45.583 45.100 0.041 0.000 1.057 33 G HN 0.767 nan 8.290 nan 0.000 0.470 34 K N 0.844 121.263 120.400 0.030 0.000 2.078 34 K HA 0.133 4.453 4.320 0.000 0.000 0.203 34 K C 1.297 177.916 176.600 0.031 0.000 1.043 34 K CA 1.171 57.474 56.287 0.027 0.000 0.960 34 K CB -0.172 32.339 32.500 0.019 0.000 0.761 34 K HN 0.704 nan 8.250 nan 0.000 0.448 35 E N 1.130 121.349 120.200 0.032 0.000 2.409 35 E HA 0.285 4.635 4.350 0.000 0.000 0.257 35 E C -0.645 175.984 176.600 0.050 0.000 1.150 35 E CA -0.563 55.858 56.400 0.035 0.000 0.942 35 E CB 0.619 30.337 29.700 0.031 0.000 0.979 35 E HN 0.099 nan 8.360 nan 0.000 0.447 36 A N 2.263 125.112 122.820 0.048 0.000 2.304 36 A HA 0.377 4.697 4.320 0.000 0.000 0.271 36 A C -2.157 175.476 177.584 0.081 0.000 1.091 36 A CA -1.611 50.461 52.037 0.058 0.000 0.812 36 A CB -0.222 18.802 19.000 0.040 0.000 1.056 36 A HN 0.550 nan 8.150 nan 0.000 0.489 37 P HA 0.096 nan 4.420 nan 0.000 0.258 37 P C -0.757 176.606 177.300 0.106 0.000 1.172 37 P CA 0.207 63.400 63.100 0.154 0.000 0.762 37 P CB 0.103 31.897 31.700 0.157 0.000 0.764 38 L N 4.280 125.565 121.223 0.103 0.000 2.281 38 L HA 0.439 4.779 4.340 0.000 0.000 0.285 38 L C 0.176 177.089 176.870 0.072 0.000 1.074 38 L CA -0.356 54.528 54.840 0.072 0.000 0.817 38 L CB 0.251 42.347 42.059 0.061 0.000 1.168 38 L HN 0.375 nan 8.230 nan 0.000 0.434 39 A N 7.584 130.436 122.820 0.053 0.000 2.671 39 A HA 0.431 4.751 4.320 0.000 0.000 0.306 39 A C 0.138 177.737 177.584 0.026 0.000 1.473 39 A CA -0.541 51.523 52.037 0.045 0.000 1.155 39 A CB -0.992 18.029 19.000 0.036 0.000 1.123 39 A HN 0.666 nan 8.150 nan 0.000 0.545 40 I N -0.534 120.046 120.570 0.017 0.000 3.210 40 I HA 0.712 4.882 4.170 0.000 0.000 0.316 40 I C -0.144 175.942 176.117 -0.052 0.000 1.067 40 I CA -1.027 60.269 61.300 -0.008 0.000 1.047 40 I CB 1.335 39.340 38.000 0.008 0.000 1.352 40 I HN 0.682 nan 8.210 nan 0.000 0.565 41 E N 3.197 123.348 120.200 -0.082 0.000 3.191 41 E HA 0.388 4.738 4.350 0.000 0.000 0.303 41 E C -0.895 175.592 176.600 -0.188 0.000 1.197 41 E CA -0.625 55.691 56.400 -0.139 0.000 0.901 41 E CB -0.082 29.577 29.700 -0.069 0.000 1.446 41 E HN 0.634 nan 8.360 nan 0.000 0.385 42 L N -0.900 120.138 121.223 -0.308 0.000 2.473 42 L HA 0.348 4.688 4.340 0.000 0.000 0.268 42 L C 0.717 177.415 176.870 -0.287 0.000 1.215 42 L CA -0.627 54.053 54.840 -0.267 0.000 0.823 42 L CB 0.355 42.270 42.059 -0.240 0.000 1.099 42 L HN 0.347 nan 8.230 nan 0.000 0.483 43 D N -0.597 119.767 120.400 -0.059 0.000 2.357 43 D HA -0.056 4.584 4.640 0.000 0.000 0.242 43 D C 0.347 176.840 176.300 0.323 0.000 1.153 43 D CA -0.031 54.024 54.000 0.092 0.000 0.918 43 D CB 1.117 41.966 40.800 0.081 0.000 1.181 43 D HN 0.780 nan 8.370 nan 0.000 0.435 44 H N 1.851 121.109 119.070 0.314 0.000 2.275 44 H HA -0.051 4.505 4.556 -0.000 0.000 0.315 44 H C 1.156 176.572 175.328 0.145 0.000 1.058 44 H CA 1.917 58.177 56.048 0.352 0.000 1.387 44 H CB -0.174 29.697 29.762 0.182 0.000 1.435 44 H HN 0.463 nan 8.280 nan 0.000 0.530 45 D N 0.612 121.026 120.400 0.023 0.000 2.339 45 D HA -0.246 4.394 4.640 0.000 0.000 0.189 45 D C 1.901 178.144 176.300 -0.096 0.000 1.022 45 D CA 1.751 55.706 54.000 -0.075 0.000 0.884 45 D CB -0.080 40.732 40.800 0.021 0.000 0.916 45 D HN 0.229 nan 8.370 nan 0.000 0.453 46 K N 0.642 121.030 120.400 -0.020 0.000 1.963 46 K HA -0.069 4.251 4.320 0.000 0.000 0.216 46 K C 2.406 178.972 176.600 -0.057 0.000 1.045 46 K CA 0.433 56.711 56.287 -0.016 0.000 0.954 46 K CB -1.046 31.471 32.500 0.028 0.000 0.732 46 K HN 0.043 nan 8.250 nan 0.000 0.442 47 V N 1.273 121.188 119.914 0.002 0.000 2.380 47 V HA -0.275 3.845 4.120 0.000 0.000 0.251 47 V C 2.291 178.238 176.094 -0.245 0.000 1.063 47 V CA 1.964 64.242 62.300 -0.037 0.000 1.055 47 V CB -0.580 31.421 31.823 0.297 0.000 0.657 47 V HN 0.334 nan 8.190 nan 0.000 0.455 48 M N 1.388 120.788 119.600 -0.334 0.000 2.195 48 M HA -0.191 4.289 4.480 0.000 0.000 0.260 48 M C 1.696 177.814 176.300 -0.303 0.000 1.066 48 M CA 1.888 56.916 55.300 -0.454 0.000 1.089 48 M CB -0.684 31.515 32.600 -0.668 0.000 1.377 48 M HN 0.428 nan 8.290 nan 0.000 0.411 49 N N -0.911 117.646 118.700 -0.237 0.000 2.368 49 N HA 0.031 4.771 4.740 0.000 0.000 0.176 49 N C 1.700 177.086 175.510 -0.206 0.000 1.021 49 N CA 1.308 54.256 53.050 -0.170 0.000 0.888 49 N CB -0.381 38.046 38.487 -0.101 0.000 0.995 49 N HN 0.464 nan 8.380 nan 0.000 0.437 50 M N 1.161 120.584 119.600 -0.295 0.000 2.106 50 M HA -0.230 4.250 4.480 0.000 0.000 0.259 50 M C 2.026 177.882 176.300 -0.740 0.000 1.068 50 M CA 1.716 56.764 55.300 -0.419 0.000 1.100 50 M CB -0.363 31.948 32.600 -0.481 0.000 1.351 50 M HN 0.134 nan 8.290 nan 0.000 0.404 51 Q N 0.263 119.493 119.800 -0.949 0.000 2.369 51 Q HA 0.044 4.384 4.340 0.000 0.000 0.206 51 Q C 1.674 177.611 176.000 -0.105 0.000 0.963 51 Q CA 1.514 56.863 55.803 -0.757 0.000 0.894 51 Q CB -0.789 27.631 28.738 -0.530 0.000 0.965 51 Q HN 0.416 nan 8.270 nan 0.000 0.475 52 A N 0.575 123.319 122.820 -0.127 0.000 2.019 52 A HA -0.077 4.243 4.320 0.000 0.000 0.219 52 A C 1.200 178.818 177.584 0.056 0.000 1.164 52 A CA 0.899 52.926 52.037 -0.018 0.000 0.644 52 A CB -0.190 18.784 19.000 -0.043 0.000 0.805 52 A HN 0.095 nan 8.150 nan 0.000 0.449 53 K N 0.592 121.037 120.400 0.075 0.000 2.264 53 K HA 0.539 4.859 4.320 0.000 0.000 0.277 53 K C 1.059 177.810 176.600 0.252 0.000 1.067 53 K CA 0.259 56.639 56.287 0.156 0.000 0.900 53 K CB 0.916 33.538 32.500 0.203 0.000 1.124 53 K HN 0.124 nan 8.250 nan 0.000 0.469 54 A N 4.475 127.438 122.820 0.239 0.000 2.009 54 A HA -0.217 4.103 4.320 0.000 0.000 0.222 54 A C 1.510 179.304 177.584 0.349 0.000 1.175 54 A CA 1.921 54.134 52.037 0.294 0.000 0.651 54 A CB -0.311 18.788 19.000 0.165 0.000 0.815 54 A HN 0.819 nan 8.150 nan 0.000 0.459 55 E N -1.409 118.982 120.200 0.318 0.000 2.396 55 E HA -0.146 4.204 4.350 0.000 0.000 0.200 55 E C 1.311 178.150 176.600 0.398 0.000 1.023 55 E CA 0.647 57.271 56.400 0.373 0.000 0.857 55 E CB -0.502 29.457 29.700 0.433 0.000 0.775 55 E HN 0.736 nan 8.360 nan 0.000 0.525 56 F N -0.827 119.105 119.950 -0.029 0.000 2.407 56 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 56 F C 0.664 176.176 175.800 -0.479 0.000 1.097 56 F CA 0.952 58.580 58.000 -0.620 0.000 1.422 56 F CB 0.168 38.695 39.000 -0.787 0.000 1.067 56 F HN 0.035 nan 8.300 nan 0.000 0.539 57 Y N -1.176 119.130 120.300 0.009 0.000 2.658 57 Y HA 0.280 4.830 4.550 0.000 0.000 0.276 57 Y C 1.416 177.309 175.900 -0.011 0.000 1.167 57 Y CA 0.018 58.103 58.100 -0.024 0.000 1.230 57 Y CB -0.055 38.445 38.460 0.067 0.000 1.144 57 Y HN -0.044 nan 8.280 nan 0.000 0.529 58 S N -2.113 113.653 115.700 0.110 0.000 3.084 58 S HA 0.031 4.501 4.470 0.000 0.000 0.262 58 S C 0.383 175.018 174.600 0.059 0.000 1.081 58 S CA -0.363 57.892 58.200 0.092 0.000 0.855 58 S CB 0.995 64.265 63.200 0.117 0.000 0.857 58 S HN 0.243 nan 8.310 nan 0.000 0.449 59 E N 2.135 122.400 120.200 0.108 0.000 2.312 59 E HA 0.392 4.742 4.350 0.000 0.000 0.259 59 E C -0.733 175.897 176.600 0.048 0.000 1.122 59 E CA -0.213 56.245 56.400 0.096 0.000 0.922 59 E CB 1.356 31.145 29.700 0.147 0.000 1.109 59 E HN -0.001 nan 8.360 nan 0.000 0.442 60 V N 3.551 123.467 119.914 0.005 0.000 2.555 60 V HA 0.104 4.224 4.120 0.000 0.000 0.286 60 V C 0.550 176.637 176.094 -0.013 0.000 1.044 60 V CA -0.102 62.169 62.300 -0.050 0.000 1.026 60 V CB 0.415 32.201 31.823 -0.062 0.000 0.981 60 V HN 0.448 nan 8.190 nan 0.000 0.480 61 L N 4.372 125.499 121.223 -0.160 0.000 2.375 61 L HA 0.556 4.896 4.340 0.000 0.000 0.271 61 L C 0.520 177.293 176.870 -0.162 0.000 1.107 61 L CA -0.313 54.404 54.840 -0.205 0.000 0.806 61 L CB 1.317 43.004 42.059 -0.620 0.000 1.146 61 L HN 0.796 nan 8.230 nan 0.000 0.447 62 T N -0.624 113.879 114.554 -0.086 0.000 3.241 62 T HA 0.520 4.870 4.350 0.000 0.000 0.387 62 T C -0.440 174.217 174.700 -0.070 0.000 1.451 62 T CA -0.570 61.486 62.100 -0.073 0.000 1.363 62 T CB -0.184 68.665 68.868 -0.031 0.000 1.074 62 T HN 0.179 nan 8.240 nan 0.000 0.598 63 I N 2.945 123.445 120.570 -0.117 0.000 2.452 63 I HA 0.239 4.409 4.170 0.000 0.000 0.287 63 I C 0.178 176.277 176.117 -0.030 0.000 1.079 63 I CA -0.402 60.855 61.300 -0.072 0.000 1.387 63 I CB 1.002 38.957 38.000 -0.075 0.000 1.404 63 I HN 0.398 nan 8.210 nan 0.000 0.522 64 V N 7.772 127.680 119.914 -0.011 0.000 2.333 64 V HA 0.627 4.747 4.120 0.000 0.000 0.274 64 V C 0.009 176.104 176.094 0.001 0.000 1.028 64 V CA -0.579 61.718 62.300 -0.005 0.000 0.851 64 V CB 0.994 32.816 31.823 -0.002 0.000 1.000 64 V HN 0.566 nan 8.190 nan 0.000 0.456 65 V N 0.903 120.818 119.914 0.001 0.000 3.049 65 V HA 0.692 4.812 4.120 0.000 0.000 0.309 65 V C 0.415 176.511 176.094 0.004 0.000 1.148 65 V CA -0.113 62.190 62.300 0.004 0.000 0.990 65 V CB 1.891 33.719 31.823 0.009 0.000 1.039 65 V HN 0.815 nan 8.190 nan 0.000 0.430 66 D N 1.721 122.123 120.400 0.004 0.000 2.462 66 D HA -0.234 4.406 4.640 0.000 0.000 0.172 66 D C 1.206 177.508 176.300 0.002 0.000 1.218 66 D CA 2.902 56.904 54.000 0.004 0.000 1.131 66 D CB -1.227 39.576 40.800 0.005 0.000 1.155 66 D HN 2.590 nan 8.370 nan 0.000 0.443 67 G N 0.414 109.215 108.800 0.001 0.000 2.227 67 G HA2 -0.208 3.752 3.960 0.000 0.000 0.168 67 G HA3 -0.208 3.752 3.960 0.000 0.000 0.168 67 G C 0.440 175.339 174.900 -0.002 0.000 1.006 67 G CA 0.875 45.975 45.100 0.000 0.000 0.684 67 G HN 0.806 nan 8.290 nan 0.000 0.489 68 K N -0.161 120.238 120.400 -0.002 0.000 2.443 68 K HA 0.856 5.176 4.320 0.000 0.000 0.284 68 K C 0.086 176.681 176.600 -0.007 0.000 0.992 68 K CA -0.272 56.012 56.287 -0.004 0.000 1.292 68 K CB 0.708 33.206 32.500 -0.002 0.000 1.705 68 K HN 0.326 nan 8.250 nan 0.000 0.778 69 E N -0.111 120.083 120.200 -0.010 0.000 2.447 69 E HA 0.169 4.519 4.350 0.000 0.000 0.279 69 E C -0.323 176.265 176.600 -0.020 0.000 1.053 69 E CA -0.737 55.653 56.400 -0.017 0.000 0.840 69 E CB 1.249 30.936 29.700 -0.021 0.000 1.409 69 E HN 0.611 nan 8.360 nan 0.000 0.461 70 I N -2.001 118.549 120.570 -0.033 0.000 4.787 70 I HA 0.353 4.523 4.170 0.000 0.000 0.309 70 I C -0.398 175.686 176.117 -0.055 0.000 1.169 70 I CA 0.515 61.793 61.300 -0.037 0.000 1.360 70 I CB -0.802 37.178 38.000 -0.032 0.000 1.591 70 I HN 0.678 nan 8.210 nan 0.000 0.480 71 K N 2.499 122.853 120.400 -0.077 0.000 5.934 71 K HA -0.084 4.236 4.320 0.000 0.000 0.500 71 K C -0.071 176.463 176.600 -0.112 0.000 1.231 71 K CA 0.927 57.157 56.287 -0.095 0.000 1.388 71 K CB -1.000 31.459 32.500 -0.068 0.000 1.841 71 K HN 0.613 nan 8.250 nan 0.000 0.357 72 V N -1.156 118.655 119.914 -0.172 0.000 3.344 72 V HA 0.639 4.759 4.120 0.000 0.000 0.301 72 V C 0.024 175.983 176.094 -0.225 0.000 1.286 72 V CA -0.810 61.385 62.300 -0.174 0.000 1.028 72 V CB 1.862 33.587 31.823 -0.164 0.000 1.223 72 V HN 0.462 nan 8.190 nan 0.000 0.478 73 K N -0.169 120.109 120.400 -0.204 0.000 2.352 73 K HA 0.824 5.144 4.320 0.000 0.000 0.240 73 K C -0.987 175.502 176.600 -0.185 0.000 1.017 73 K CA -0.474 55.688 56.287 -0.209 0.000 0.851 73 K CB 2.201 34.630 32.500 -0.117 0.000 1.261 73 K HN 1.039 nan 8.250 nan 0.000 0.451 74 A N 2.180 124.873 122.820 -0.211 0.000 2.444 74 A HA 0.136 4.456 4.320 0.000 0.000 0.332 74 A C 0.499 178.111 177.584 0.046 0.000 1.430 74 A CA -0.357 51.641 52.037 -0.065 0.000 0.975 74 A CB 0.624 19.363 19.000 -0.434 0.000 1.147 74 A HN 0.617 nan 8.150 nan 0.000 0.524 75 Q N 0.772 120.622 119.800 0.084 0.000 1.755 75 Q HA -0.017 4.323 4.340 0.000 0.000 0.320 75 Q C -0.006 176.073 176.000 0.133 0.000 0.959 75 Q CA 1.141 56.992 55.803 0.081 0.000 0.889 75 Q CB -0.005 28.761 28.738 0.047 0.000 0.920 75 Q HN 0.819 nan 8.270 nan 0.000 0.421 76 D N -0.918 119.558 120.400 0.126 0.000 2.506 76 D HA 0.501 5.141 4.640 0.000 0.000 0.254 76 D C -1.279 175.106 176.300 0.142 0.000 1.089 76 D CA -0.644 53.444 54.000 0.146 0.000 1.050 76 D CB 1.889 42.773 40.800 0.139 0.000 1.221 76 D HN 0.019 nan 8.370 nan 0.000 0.589 77 V N 0.265 120.273 119.914 0.156 0.000 3.087 77 V HA 0.403 4.523 4.120 0.000 0.000 0.306 77 V C -1.816 174.358 176.094 0.133 0.000 1.187 77 V CA -0.450 61.938 62.300 0.146 0.000 0.999 77 V CB 2.173 34.123 31.823 0.213 0.000 1.049 77 V HN 0.521 nan 8.190 nan 0.000 0.431 78 Q N 5.257 125.135 119.800 0.130 0.000 2.674 78 Q HA 0.422 4.762 4.340 0.000 0.000 0.249 78 Q C -0.434 175.598 176.000 0.053 0.000 1.011 78 Q CA -0.556 55.309 55.803 0.104 0.000 0.734 78 Q CB 1.469 30.294 28.738 0.145 0.000 1.201 78 Q HN 0.775 nan 8.270 nan 0.000 0.498 79 R N -0.256 120.263 120.500 0.033 0.000 2.649 79 R HA 0.327 4.667 4.340 0.000 0.000 0.270 79 R C -0.075 176.234 176.300 0.014 0.000 1.105 79 R CA -0.723 55.386 56.100 0.014 0.000 1.193 79 R CB 0.524 30.836 30.300 0.020 0.000 1.120 79 R HN 0.392 nan 8.270 nan 0.000 0.561 80 H N 0.396 119.420 119.070 -0.076 0.000 2.790 80 H HA 0.067 4.623 4.556 -0.000 0.000 0.358 80 H C -1.575 173.715 175.328 -0.064 0.000 1.103 80 H CA -0.965 55.019 56.048 -0.107 0.000 1.426 80 H CB 1.099 30.742 29.762 -0.198 0.000 1.424 80 H HN 0.380 nan 8.280 nan 0.000 0.599 81 P HA -0.186 nan 4.420 nan 0.000 0.216 81 P C -0.257 177.214 177.300 0.286 0.000 1.153 81 P CA 1.999 65.127 63.100 0.046 0.000 0.858 81 P CB 0.077 31.813 31.700 0.060 0.000 0.789 82 Y N -5.455 115.005 120.300 0.267 0.000 2.648 82 Y HA 0.459 5.009 4.550 0.000 0.000 0.270 82 Y C 0.085 176.056 175.900 0.119 0.000 1.043 82 Y CA -0.746 57.451 58.100 0.162 0.000 1.238 82 Y CB 0.052 38.576 38.460 0.108 0.000 1.385 82 Y HN -0.357 nan 8.280 nan 0.000 0.569 83 K N 2.997 123.261 120.400 -0.227 0.000 2.213 83 K HA 0.361 4.681 4.320 0.000 0.000 0.270 83 K C -2.792 173.704 176.600 -0.173 0.000 1.002 83 K CA -2.052 53.993 56.287 -0.403 0.000 0.868 83 K CB 1.231 33.127 32.500 -1.007 0.000 1.093 83 K HN -0.153 nan 8.250 nan 0.000 0.454 84 P HA -0.099 nan 4.420 nan 0.000 0.248 84 P C -1.288 175.994 177.300 -0.030 0.000 1.550 84 P CA 0.568 63.640 63.100 -0.046 0.000 1.252 84 P CB -0.245 31.433 31.700 -0.036 0.000 1.869 85 K N 0.478 120.870 120.400 -0.012 0.000 2.658 85 K HA 0.463 4.783 4.320 0.000 0.000 0.293 85 K C -1.380 175.232 176.600 0.020 0.000 1.026 85 K CA -1.060 55.268 56.287 0.068 0.000 0.871 85 K CB 0.700 33.206 32.500 0.009 0.000 1.524 85 K HN -0.072 nan 8.250 nan 0.000 0.400 86 L N 0.364 121.599 121.223 0.020 0.000 2.416 86 L HA 0.432 4.772 4.340 0.000 0.000 0.263 86 L C 0.689 177.397 176.870 -0.270 0.000 1.065 86 L CA -0.702 54.002 54.840 -0.228 0.000 0.798 86 L CB 1.124 42.835 42.059 -0.581 0.000 1.267 86 L HN 0.820 nan 8.230 nan 0.000 0.467 87 Q N -1.315 118.406 119.800 -0.133 0.000 2.237 87 Q HA 0.169 4.509 4.340 0.000 0.000 0.254 87 Q C -0.742 175.459 176.000 0.334 0.000 0.771 87 Q CA -0.149 55.691 55.803 0.062 0.000 0.958 87 Q CB 1.645 30.415 28.738 0.054 0.000 1.202 87 Q HN 0.699 nan 8.270 nan 0.000 0.492 88 H N -0.449 118.740 119.070 0.200 0.000 3.120 88 H HA 0.425 4.981 4.556 -0.000 0.000 0.314 88 H C -1.981 173.425 175.328 0.131 0.000 1.151 88 H CA -0.748 55.440 56.048 0.233 0.000 1.404 88 H CB 0.827 30.653 29.762 0.106 0.000 2.031 88 H HN 0.054 nan 8.280 nan 0.000 0.513 89 I N 1.594 121.788 120.570 -0.626 0.000 2.892 89 I HA 0.465 4.635 4.170 0.000 0.000 0.306 89 I C -0.953 174.650 176.117 -0.856 0.000 1.078 89 I CA -0.833 60.138 61.300 -0.547 0.000 1.032 89 I CB 2.103 39.884 38.000 -0.365 0.000 1.229 89 I HN 0.501 nan 8.210 nan 0.000 0.435 90 D N 3.586 123.732 120.400 -0.423 0.000 2.441 90 D HA 0.476 5.116 4.640 0.000 0.000 0.231 90 D C -1.124 175.069 176.300 -0.178 0.000 1.073 90 D CA 0.130 53.994 54.000 -0.228 0.000 0.850 90 D CB 0.665 41.523 40.800 0.097 0.000 1.062 90 D HN 0.304 nan 8.370 nan 0.000 0.524 91 F N 1.265 121.088 119.950 -0.212 0.000 2.421 91 F HA 0.554 5.081 4.527 -0.000 0.000 0.337 91 F C 0.218 175.767 175.800 -0.418 0.000 1.105 91 F CA -1.148 56.698 58.000 -0.256 0.000 1.049 91 F CB 1.474 40.366 39.000 -0.180 0.000 1.139 91 F HN -0.060 nan 8.300 nan 0.000 0.479 92 V N 3.757 123.576 119.914 -0.159 0.000 2.482 92 V HA 0.318 4.438 4.120 0.000 0.000 0.295 92 V C -0.349 175.664 176.094 -0.134 0.000 1.026 92 V CA -1.194 60.945 62.300 -0.269 0.000 0.856 92 V CB 1.644 33.294 31.823 -0.287 0.000 1.001 92 V HN 0.693 nan 8.190 nan 0.000 0.424 93 R N 3.178 123.618 120.500 -0.099 0.000 2.504 93 R HA 0.370 4.710 4.340 0.000 0.000 0.291 93 R C 0.826 177.094 176.300 -0.053 0.000 0.974 93 R CA 0.341 56.402 56.100 -0.065 0.000 1.077 93 R CB 0.113 30.393 30.300 -0.034 0.000 0.926 93 R HN 0.862 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.787 122.820 -0.055 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 94 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486