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 2pyo_1_C DATA FIRST_RESID 13 DATA SEQUENCE AKSRSNRAGL QFPVGRIHRL LRKGNYAERV GAGAPVYLAA VMEYLAAEVL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAIRNDEEL NKLLSGVTIA QGGVLPNIQA DATA SEQUENCE VLLPKKTE 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.590 177.584 0.010 0.000 1.274 13 A CA 0.000 52.042 52.037 0.009 0.000 0.836 13 A CB 0.000 19.005 19.000 0.008 0.000 0.831 14 K N 0.745 121.152 120.400 0.012 0.000 2.535 14 K HA 0.429 4.748 4.320 -0.000 0.000 0.310 14 K C -0.345 176.265 176.600 0.017 0.000 1.178 14 K CA 0.420 56.715 56.287 0.013 0.000 1.052 14 K CB 0.941 33.449 32.500 0.013 0.000 1.364 14 K HN 1.853 nan 8.250 nan 0.000 0.475 15 S N 3.043 118.754 115.700 0.019 0.000 2.569 15 S HA 0.103 4.573 4.470 -0.000 0.000 0.274 15 S C 1.004 175.621 174.600 0.030 0.000 1.353 15 S CA -0.222 57.993 58.200 0.024 0.000 1.023 15 S CB 1.069 64.283 63.200 0.023 0.000 0.876 15 S HN 0.762 nan 8.310 nan 0.000 0.540 16 R N 1.177 121.700 120.500 0.039 0.000 2.115 16 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 16 R C 2.567 178.891 176.300 0.041 0.000 1.111 16 R CA 1.384 57.510 56.100 0.043 0.000 0.976 16 R CB -0.609 29.727 30.300 0.059 0.000 0.870 16 R HN 0.724 nan 8.270 nan 0.000 0.445 17 S N 1.243 116.970 115.700 0.044 0.000 2.356 17 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 17 S C 1.647 176.269 174.600 0.037 0.000 1.032 17 S CA 1.654 59.883 58.200 0.048 0.000 1.005 17 S CB -0.395 62.837 63.200 0.054 0.000 0.867 17 S HN 0.384 nan 8.310 nan 0.000 0.449 18 N N 1.724 120.442 118.700 0.030 0.000 2.084 18 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 18 N C 1.699 177.221 175.510 0.019 0.000 1.030 18 N CA 1.537 54.600 53.050 0.023 0.000 0.849 18 N CB -0.339 38.159 38.487 0.019 0.000 1.012 18 N HN 0.312 nan 8.380 nan 0.000 0.423 19 R N -0.578 119.934 120.500 0.020 0.000 2.159 19 R HA 0.013 4.353 4.340 -0.000 0.000 0.237 19 R C 1.464 177.771 176.300 0.013 0.000 1.131 19 R CA 1.459 57.568 56.100 0.016 0.000 0.982 19 R CB -0.290 30.021 30.300 0.020 0.000 0.868 19 R HN 0.344 nan 8.270 nan 0.000 0.453 20 A N -0.736 122.093 122.820 0.015 0.000 2.267 20 A HA 0.280 4.600 4.320 -0.000 0.000 0.213 20 A C 1.131 178.716 177.584 0.002 0.000 1.192 20 A CA 0.454 52.495 52.037 0.007 0.000 0.851 20 A CB 0.078 19.084 19.000 0.011 0.000 0.881 20 A HN 0.470 nan 8.150 nan 0.000 0.494 21 G N -0.513 108.293 108.800 0.010 0.000 2.225 21 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.264 21 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.264 21 G C -0.196 174.715 174.900 0.018 0.000 1.060 21 G CA 0.568 45.674 45.100 0.009 0.000 0.833 21 G HN 0.511 nan 8.290 nan 0.000 0.498 22 L N -1.399 119.846 121.223 0.037 0.000 2.354 22 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 22 L C 1.107 178.035 176.870 0.097 0.000 1.008 22 L CA -1.360 53.520 54.840 0.066 0.000 0.819 22 L CB 1.578 43.681 42.059 0.074 0.000 1.339 22 L HN -0.051 nan 8.230 nan 0.000 0.420 23 Q N 0.564 120.456 119.800 0.154 0.000 2.165 23 Q HA 0.178 4.518 4.340 -0.000 0.000 0.197 23 Q C 0.031 176.143 176.000 0.186 0.000 0.952 23 Q CA 0.843 56.743 55.803 0.161 0.000 0.848 23 Q CB 0.074 28.934 28.738 0.203 0.000 0.931 23 Q HN 0.347 nan 8.270 nan 0.000 0.470 24 F N 3.614 123.572 119.950 0.013 0.000 2.572 24 F HA 0.061 4.588 4.527 0.000 0.000 0.370 24 F C -1.559 174.253 175.800 0.020 0.000 1.103 24 F CA -2.202 55.808 58.000 0.017 0.000 1.286 24 F CB 0.041 39.052 39.000 0.019 0.000 1.105 24 F HN -0.026 nan 8.300 nan 0.000 0.583 25 P HA 0.002 nan 4.420 nan 0.000 0.263 25 P C 0.732 178.084 177.300 0.087 0.000 1.276 25 P CA 0.288 63.412 63.100 0.040 0.000 0.986 25 P CB 0.595 32.284 31.700 -0.018 0.000 1.105 26 V N 4.461 124.430 119.914 0.092 0.000 2.295 26 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 26 V C 2.772 178.939 176.094 0.120 0.000 1.049 26 V CA 2.715 65.073 62.300 0.098 0.000 1.024 26 V CB -1.543 30.327 31.823 0.079 0.000 0.648 26 V HN 0.575 nan 8.190 nan 0.000 0.447 27 G N -0.202 108.661 108.800 0.104 0.000 2.446 27 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 27 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 27 G C 1.712 176.677 174.900 0.108 0.000 1.168 27 G CA 1.093 46.260 45.100 0.111 0.000 0.771 27 G HN 0.465 nan 8.290 nan 0.000 0.551 28 R N 0.146 120.693 120.500 0.077 0.000 2.096 28 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 28 R C 2.515 178.874 176.300 0.098 0.000 1.127 28 R CA 1.160 57.300 56.100 0.067 0.000 0.968 28 R CB -0.342 29.980 30.300 0.037 0.000 0.861 28 R HN 0.425 nan 8.270 nan 0.000 0.440 29 I N -0.347 120.293 120.570 0.116 0.000 2.394 29 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 29 I C 2.347 178.562 176.117 0.163 0.000 1.136 29 I CA 1.388 62.763 61.300 0.124 0.000 1.425 29 I CB -0.404 37.666 38.000 0.117 0.000 1.079 29 I HN 0.405 nan 8.210 nan 0.000 0.425 30 H N 0.816 119.920 119.070 0.056 0.000 2.357 30 H HA -0.165 4.391 4.556 0.000 0.000 0.301 30 H C 2.549 177.911 175.328 0.057 0.000 1.082 30 H CA 1.229 57.308 56.048 0.053 0.000 1.342 30 H CB 0.254 30.043 29.762 0.045 0.000 1.389 30 H HN 0.116 nan 8.280 nan 0.000 0.511 31 R N 0.489 121.086 120.500 0.161 0.000 2.066 31 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 31 R C 2.329 178.691 176.300 0.104 0.000 1.131 31 R CA 1.261 57.400 56.100 0.065 0.000 0.955 31 R CB -0.162 30.157 30.300 0.031 0.000 0.851 31 R HN 0.342 nan 8.270 nan 0.000 0.432 32 L N 0.814 122.110 121.223 0.121 0.000 2.079 32 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 32 L C 2.444 179.441 176.870 0.212 0.000 1.081 32 L CA 1.107 56.031 54.840 0.139 0.000 0.752 32 L CB -0.355 41.779 42.059 0.126 0.000 0.896 32 L HN 0.324 nan 8.230 nan 0.000 0.433 33 L N -0.777 120.577 121.223 0.217 0.000 2.093 33 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 33 L C 2.841 179.899 176.870 0.312 0.000 1.085 33 L CA 1.185 56.193 54.840 0.279 0.000 0.755 33 L CB -0.333 41.831 42.059 0.175 0.000 0.904 33 L HN 0.230 nan 8.230 nan 0.000 0.435 34 R N -0.174 120.450 120.500 0.207 0.000 2.062 34 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 34 R C 2.263 178.610 176.300 0.077 0.000 1.128 34 R CA 1.027 57.205 56.100 0.131 0.000 0.960 34 R CB -0.198 30.144 30.300 0.069 0.000 0.855 34 R HN 0.191 nan 8.270 nan 0.000 0.432 35 K N 0.231 120.672 120.400 0.069 0.000 2.283 35 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 35 K C 1.768 178.351 176.600 -0.029 0.000 1.048 35 K CA 1.126 57.426 56.287 0.022 0.000 0.948 35 K CB -0.005 32.513 32.500 0.031 0.000 0.742 35 K HN 0.267 nan 8.250 nan 0.000 0.458 36 G N 0.347 109.129 108.800 -0.030 0.000 2.744 36 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.211 36 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.211 36 G C -0.264 174.219 174.900 -0.694 0.000 1.143 36 G CA 0.165 45.059 45.100 -0.342 0.000 0.788 36 G HN 0.528 nan 8.290 nan 0.000 0.534 37 N N -1.703 116.784 118.700 -0.355 0.000 2.726 37 N HA -0.200 4.540 4.740 -0.000 0.000 0.253 37 N C 0.129 175.440 175.510 -0.331 0.000 1.059 37 N CA 0.351 53.241 53.050 -0.267 0.000 0.701 37 N CB -1.330 37.022 38.487 -0.225 0.000 0.899 37 N HN 0.535 nan 8.380 nan 0.000 0.548 38 Y N -0.870 119.441 120.300 0.018 0.000 2.524 38 Y HA 0.533 5.082 4.550 -0.000 0.000 0.270 38 Y C 1.282 177.188 175.900 0.011 0.000 1.094 38 Y CA 0.534 58.643 58.100 0.014 0.000 1.276 38 Y CB 0.719 39.189 38.460 0.017 0.000 1.130 38 Y HN 0.404 nan 8.280 nan 0.000 0.536 39 A N -0.748 122.160 122.820 0.147 0.000 2.566 39 A HA 0.414 4.734 4.320 -0.000 0.000 0.290 39 A C 0.071 177.694 177.584 0.064 0.000 1.071 39 A CA -0.633 51.458 52.037 0.089 0.000 0.658 39 A CB 0.727 19.779 19.000 0.088 0.000 1.285 39 A HN -0.076 nan 8.150 nan 0.000 0.427 40 E N 0.208 120.434 120.200 0.044 0.000 2.072 40 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 40 E C 0.324 176.951 176.600 0.046 0.000 0.985 40 E CA 1.221 57.642 56.400 0.035 0.000 0.801 40 E CB -0.010 29.704 29.700 0.024 0.000 0.750 40 E HN 0.528 nan 8.360 nan 0.000 0.452 41 R N -0.431 120.100 120.500 0.051 0.000 2.711 41 R HA 0.553 4.893 4.340 -0.000 0.000 0.284 41 R C -0.915 175.432 176.300 0.078 0.000 0.968 41 R CA -0.565 55.572 56.100 0.061 0.000 0.924 41 R CB 2.455 32.783 30.300 0.046 0.000 1.162 41 R HN -0.223 nan 8.270 nan 0.000 0.465 42 V N 1.756 121.736 119.914 0.110 0.000 2.419 42 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 42 V C 0.393 176.550 176.094 0.105 0.000 1.017 42 V CA -0.974 61.393 62.300 0.112 0.000 0.844 42 V CB 1.637 33.569 31.823 0.181 0.000 1.011 42 V HN 0.967 nan 8.190 nan 0.000 0.429 43 G N 2.822 111.637 108.800 0.025 0.000 2.554 43 G HA2 0.393 4.352 3.960 -0.000 0.000 0.238 43 G HA3 0.393 4.352 3.960 -0.000 0.000 0.238 43 G C 1.153 176.005 174.900 -0.081 0.000 1.259 43 G CA 0.241 45.344 45.100 0.004 0.000 0.843 43 G HN 1.056 nan 8.290 nan 0.000 0.582 44 A N 1.333 124.134 122.820 -0.032 0.000 1.986 44 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 44 A C 2.528 180.045 177.584 -0.112 0.000 1.171 44 A CA 2.359 54.356 52.037 -0.066 0.000 0.640 44 A CB -0.643 18.377 19.000 0.035 0.000 0.811 44 A HN 1.070 nan 8.150 nan 0.000 0.451 45 G N -1.219 107.545 108.800 -0.060 0.000 2.511 45 G HA2 0.182 4.142 3.960 -0.000 0.000 0.217 45 G HA3 0.182 4.142 3.960 -0.000 0.000 0.217 45 G C 1.617 176.503 174.900 -0.023 0.000 1.133 45 G CA 1.077 46.165 45.100 -0.021 0.000 0.792 45 G HN 0.736 nan 8.290 nan 0.000 0.539 46 A N 2.141 124.908 122.820 -0.089 0.000 1.873 46 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 46 A C 0.988 178.535 177.584 -0.062 0.000 1.193 46 A CA 2.089 54.074 52.037 -0.087 0.000 0.629 46 A CB -1.200 17.731 19.000 -0.115 0.000 0.826 46 A HN 0.406 nan 8.150 nan 0.000 0.447 47 P HA -0.037 nan 4.420 nan 0.000 0.221 47 P C 1.548 178.851 177.300 0.006 0.000 1.150 47 P CA 1.197 64.253 63.100 -0.072 0.000 0.800 47 P CB -0.139 31.473 31.700 -0.146 0.000 0.787 48 V N -0.609 119.307 119.914 0.003 0.000 2.270 48 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 48 V C 2.605 178.734 176.094 0.057 0.000 1.043 48 V CA 1.699 64.017 62.300 0.030 0.000 1.014 48 V CB -1.520 30.315 31.823 0.021 0.000 0.645 48 V HN -0.024 nan 8.190 nan 0.000 0.447 49 Y N -0.106 120.167 120.300 -0.045 0.000 2.128 49 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 49 Y C 2.382 178.258 175.900 -0.040 0.000 1.154 49 Y CA 1.973 60.047 58.100 -0.044 0.000 1.149 49 Y CB -0.095 38.335 38.460 -0.050 0.000 0.976 49 Y HN 0.198 nan 8.280 nan 0.000 0.505 50 L N 0.328 121.686 121.223 0.225 0.000 2.046 50 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 50 L C 2.429 179.342 176.870 0.072 0.000 1.077 50 L CA 2.101 57.017 54.840 0.128 0.000 0.747 50 L CB -1.284 40.806 42.059 0.052 0.000 0.896 50 L HN 0.255 nan 8.230 nan 0.000 0.432 51 A N -0.689 122.175 122.820 0.073 0.000 1.933 51 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 51 A C 2.439 180.012 177.584 -0.018 0.000 1.175 51 A CA 1.803 53.892 52.037 0.087 0.000 0.628 51 A CB -1.064 18.014 19.000 0.131 0.000 0.814 51 A HN 0.566 nan 8.150 nan 0.000 0.444 52 A N -0.643 122.150 122.820 -0.044 0.000 1.898 52 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 52 A C 2.209 179.728 177.584 -0.109 0.000 1.181 52 A CA 1.707 53.677 52.037 -0.111 0.000 0.620 52 A CB -0.879 18.003 19.000 -0.196 0.000 0.819 52 A HN 0.383 nan 8.150 nan 0.000 0.442 53 V N -0.090 119.787 119.914 -0.062 0.000 2.427 53 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 53 V C 2.621 178.697 176.094 -0.029 0.000 1.051 53 V CA 2.202 64.516 62.300 0.025 0.000 1.048 53 V CB -0.718 31.161 31.823 0.093 0.000 0.666 53 V HN 0.566 nan 8.190 nan 0.000 0.456 54 M N -0.481 119.039 119.600 -0.133 0.000 2.086 54 M HA -0.214 4.265 4.480 -0.000 0.000 0.261 54 M C 2.302 178.232 176.300 -0.616 0.000 1.067 54 M CA 2.147 57.288 55.300 -0.266 0.000 1.116 54 M CB -0.497 32.003 32.600 -0.167 0.000 1.348 54 M HN 0.359 nan 8.290 nan 0.000 0.407 55 E N -0.177 119.476 120.200 -0.911 0.000 2.051 55 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 55 E C 1.975 178.355 176.600 -0.366 0.000 0.991 55 E CA 1.491 57.293 56.400 -0.996 0.000 0.799 55 E CB -0.211 29.128 29.700 -0.600 0.000 0.748 55 E HN 0.502 nan 8.360 nan 0.000 0.449 56 Y N 1.364 121.489 120.300 -0.293 0.000 2.114 56 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 56 Y C 1.886 177.699 175.900 -0.144 0.000 1.165 56 Y CA 1.790 59.786 58.100 -0.175 0.000 1.148 56 Y CB -0.494 37.880 38.460 -0.143 0.000 0.972 56 Y HN 0.045 nan 8.280 nan 0.000 0.504 57 L N -0.213 120.735 121.223 -0.459 0.000 2.046 57 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 57 L C 2.801 179.480 176.870 -0.319 0.000 1.077 57 L CA 1.186 55.744 54.840 -0.471 0.000 0.747 57 L CB -1.008 40.914 42.059 -0.227 0.000 0.896 57 L HN 0.376 nan 8.230 nan 0.000 0.432 58 A N -0.120 122.551 122.820 -0.248 0.000 1.969 58 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 58 A C 2.487 180.007 177.584 -0.108 0.000 1.169 58 A CA 1.581 53.546 52.037 -0.121 0.000 0.635 58 A CB -0.523 18.461 19.000 -0.025 0.000 0.810 58 A HN 0.409 nan 8.150 nan 0.000 0.445 59 A N -0.327 122.398 122.820 -0.157 0.000 1.929 59 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 59 A C 1.954 179.460 177.584 -0.129 0.000 1.176 59 A CA 1.949 53.925 52.037 -0.101 0.000 0.628 59 A CB -0.405 18.556 19.000 -0.066 0.000 0.816 59 A HN 0.503 nan 8.150 nan 0.000 0.444 60 E N 0.158 120.208 120.200 -0.250 0.000 2.038 60 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 60 E C 1.860 178.380 176.600 -0.133 0.000 1.000 60 E CA 1.812 58.074 56.400 -0.229 0.000 0.803 60 E CB -0.528 28.928 29.700 -0.407 0.000 0.750 60 E HN 0.212 nan 8.360 nan 0.000 0.448 61 V N 0.622 120.459 119.914 -0.129 0.000 2.295 61 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 61 V C 2.507 178.578 176.094 -0.039 0.000 1.049 61 V CA 1.851 64.109 62.300 -0.070 0.000 1.024 61 V CB -0.505 31.283 31.823 -0.059 0.000 0.648 61 V HN 0.292 nan 8.190 nan 0.000 0.447 62 L N -0.208 120.994 121.223 -0.035 0.000 2.093 62 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 62 L C 2.598 179.456 176.870 -0.019 0.000 1.085 62 L CA 1.670 56.503 54.840 -0.012 0.000 0.755 62 L CB -0.581 41.480 42.059 0.003 0.000 0.904 62 L HN 0.378 nan 8.230 nan 0.000 0.435 63 E N 1.037 121.219 120.200 -0.031 0.000 2.023 63 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 63 E C 2.150 178.733 176.600 -0.028 0.000 1.003 63 E CA 1.677 58.061 56.400 -0.027 0.000 0.809 63 E CB -0.397 29.286 29.700 -0.030 0.000 0.755 63 E HN 0.347 nan 8.360 nan 0.000 0.449 64 L N -0.029 121.175 121.223 -0.030 0.000 2.042 64 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 64 L C 2.597 179.454 176.870 -0.022 0.000 1.076 64 L CA 1.296 56.121 54.840 -0.025 0.000 0.749 64 L CB -0.663 41.383 42.059 -0.023 0.000 0.893 64 L HN 0.269 nan 8.230 nan 0.000 0.432 65 A N 0.284 123.097 122.820 -0.012 0.000 1.877 65 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 65 A C 2.425 179.977 177.584 -0.052 0.000 1.186 65 A CA 1.698 53.737 52.037 0.004 0.000 0.620 65 A CB -1.361 17.662 19.000 0.039 0.000 0.822 65 A HN 0.442 nan 8.150 nan 0.000 0.443 66 G N 0.157 108.930 108.800 -0.045 0.000 2.469 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 66 G C 1.389 176.232 174.900 -0.095 0.000 1.150 66 G CA 1.243 46.303 45.100 -0.067 0.000 0.763 66 G HN 0.546 nan 8.290 nan 0.000 0.561 67 N N 1.214 119.872 118.700 -0.071 0.000 2.188 67 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 67 N C 2.478 177.928 175.510 -0.099 0.000 1.018 67 N CA 1.233 54.241 53.050 -0.069 0.000 0.858 67 N CB -0.578 37.883 38.487 -0.042 0.000 0.989 67 N HN 0.325 nan 8.380 nan 0.000 0.426 68 A N 1.064 123.817 122.820 -0.112 0.000 1.902 68 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 68 A C 2.351 179.747 177.584 -0.313 0.000 1.181 68 A CA 1.843 53.804 52.037 -0.128 0.000 0.623 68 A CB -0.817 18.157 19.000 -0.043 0.000 0.818 68 A HN 0.303 nan 8.150 nan 0.000 0.443 69 A N -0.352 122.124 122.820 -0.572 0.000 1.972 69 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 69 A C 2.236 179.636 177.584 -0.306 0.000 1.169 69 A CA 1.786 53.339 52.037 -0.807 0.000 0.635 69 A CB -0.462 18.183 19.000 -0.591 0.000 0.810 69 A HN 0.577 nan 8.150 nan 0.000 0.446 70 R N -0.306 120.080 120.500 -0.190 0.000 2.073 70 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 70 R C 1.311 177.568 176.300 -0.073 0.000 1.120 70 R CA 1.573 57.612 56.100 -0.100 0.000 0.967 70 R CB -0.283 29.973 30.300 -0.072 0.000 0.862 70 R HN 0.461 nan 8.270 nan 0.000 0.436 71 D N 0.015 120.371 120.400 -0.074 0.000 2.178 71 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 71 D C 1.092 177.378 176.300 -0.025 0.000 0.980 71 D CA 1.071 55.047 54.000 -0.039 0.000 0.842 71 D CB -0.372 40.410 40.800 -0.030 0.000 0.948 71 D HN 0.418 nan 8.370 nan 0.000 0.472 72 N N 0.587 119.268 118.700 -0.031 0.000 2.383 72 N HA -0.070 4.670 4.740 -0.000 0.000 0.192 72 N C -0.469 175.048 175.510 0.012 0.000 1.141 72 N CA 0.057 53.116 53.050 0.016 0.000 0.851 72 N CB 0.124 38.664 38.487 0.088 0.000 0.976 72 N HN -0.024 nan 8.380 nan 0.000 0.465 73 K N 0.115 120.507 120.400 -0.014 0.000 3.167 73 K HA -0.119 4.201 4.320 -0.000 0.000 0.272 73 K C -0.964 175.637 176.600 0.001 0.000 1.137 73 K CA 0.721 57.004 56.287 -0.007 0.000 0.800 73 K CB -0.983 31.518 32.500 0.003 0.000 1.253 73 K HN 0.187 nan 8.250 nan 0.000 0.497 74 K N -0.068 120.327 120.400 -0.009 0.000 2.259 74 K HA 0.306 4.626 4.320 -0.000 0.000 0.249 74 K C 1.163 177.755 176.600 -0.013 0.000 0.942 74 K CA -0.383 55.914 56.287 0.017 0.000 0.816 74 K CB 1.729 34.284 32.500 0.091 0.000 1.155 74 K HN 0.177 nan 8.250 nan 0.000 0.428 75 T N -2.106 112.452 114.554 0.006 0.000 3.069 75 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 75 T C 0.617 175.322 174.700 0.009 0.000 1.053 75 T CA -0.045 62.052 62.100 -0.004 0.000 0.964 75 T CB 0.353 69.221 68.868 0.000 0.000 1.005 75 T HN 0.407 nan 8.240 nan 0.000 0.532 76 R N 1.035 121.558 120.500 0.039 0.000 2.387 76 R HA 0.591 4.931 4.340 -0.000 0.000 0.314 76 R C -0.891 175.490 176.300 0.136 0.000 0.958 76 R CA -0.902 55.236 56.100 0.063 0.000 0.846 76 R CB 0.810 31.144 30.300 0.058 0.000 1.147 76 R HN 0.291 nan 8.270 nan 0.000 0.447 77 I N 7.126 127.773 120.570 0.128 0.000 2.471 77 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 77 I C 0.654 176.893 176.117 0.203 0.000 1.079 77 I CA -0.012 61.444 61.300 0.259 0.000 1.398 77 I CB 0.543 38.626 38.000 0.139 0.000 1.403 77 I HN 0.559 nan 8.210 nan 0.000 0.530 78 I N 4.343 125.016 120.570 0.172 0.000 3.133 78 I HA 0.496 4.666 4.170 -0.000 0.000 0.311 78 I C -2.219 173.824 176.117 -0.124 0.000 1.072 78 I CA -2.427 58.831 61.300 -0.070 0.000 1.015 78 I CB 1.233 39.133 38.000 -0.168 0.000 1.233 78 I HN 0.209 nan 8.210 nan 0.000 0.473 79 P HA -0.215 nan 4.420 nan 0.000 0.216 79 P C 1.456 178.700 177.300 -0.093 0.000 1.154 79 P CA 1.597 64.657 63.100 -0.068 0.000 0.865 79 P CB -0.043 31.625 31.700 -0.054 0.000 0.789 80 R N -0.458 119.936 120.500 -0.176 0.000 2.096 80 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 80 R C 2.137 178.373 176.300 -0.107 0.000 1.139 80 R CA 1.992 57.992 56.100 -0.166 0.000 0.952 80 R CB -1.594 28.564 30.300 -0.237 0.000 0.854 80 R HN 0.372 nan 8.270 nan 0.000 0.436 81 H N -0.523 118.545 119.070 -0.002 0.000 2.353 81 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 81 H C 1.967 177.292 175.328 -0.005 0.000 1.090 81 H CA 1.499 57.545 56.048 -0.004 0.000 1.327 81 H CB -0.066 29.694 29.762 -0.003 0.000 1.383 81 H HN 0.124 nan 8.280 nan 0.000 0.508 82 L N 0.287 121.565 121.223 0.091 0.000 2.017 82 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 82 L C 2.684 179.570 176.870 0.027 0.000 1.073 82 L CA 1.290 56.159 54.840 0.048 0.000 0.745 82 L CB -0.392 41.683 42.059 0.027 0.000 0.894 82 L HN 0.281 nan 8.230 nan 0.000 0.432 83 Q N 0.782 120.590 119.800 0.013 0.000 2.020 83 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 83 Q C 2.182 178.191 176.000 0.015 0.000 0.982 83 Q CA 1.767 57.573 55.803 0.006 0.000 0.838 83 Q CB -0.433 28.301 28.738 -0.007 0.000 0.899 83 Q HN 0.410 nan 8.270 nan 0.000 0.423 84 L N -0.070 121.169 121.223 0.027 0.000 1.990 84 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 84 L C 2.476 179.362 176.870 0.027 0.000 1.072 84 L CA 1.428 56.288 54.840 0.033 0.000 0.755 84 L CB -0.929 41.164 42.059 0.058 0.000 0.889 84 L HN 0.387 nan 8.230 nan 0.000 0.432 85 A N 0.004 122.843 122.820 0.032 0.000 1.902 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 85 A C 2.199 179.786 177.584 0.006 0.000 1.181 85 A CA 1.663 53.709 52.037 0.016 0.000 0.623 85 A CB -0.691 18.317 19.000 0.014 0.000 0.818 85 A HN 0.377 nan 8.150 nan 0.000 0.443 86 I N -0.858 119.715 120.570 0.006 0.000 2.226 86 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 86 I C 2.440 178.557 176.117 0.001 0.000 1.100 86 I CA 1.000 62.299 61.300 -0.001 0.000 1.374 86 I CB -0.209 37.790 38.000 -0.001 0.000 1.057 86 I HN 0.177 nan 8.210 nan 0.000 0.413 87 R N 0.633 121.135 120.500 0.004 0.000 2.235 87 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 87 R C 1.442 177.744 176.300 0.004 0.000 1.059 87 R CA 0.669 56.771 56.100 0.004 0.000 0.997 87 R CB -0.942 29.361 30.300 0.004 0.000 0.884 87 R HN 0.442 nan 8.270 nan 0.000 0.462 88 N N 0.909 119.612 118.700 0.005 0.000 2.422 88 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 88 N C -0.425 175.086 175.510 0.002 0.000 1.080 88 N CA 0.301 53.354 53.050 0.004 0.000 0.893 88 N CB 0.205 38.695 38.487 0.006 0.000 0.973 88 N HN 0.205 nan 8.380 nan 0.000 0.456 89 D N 0.862 121.263 120.400 0.000 0.000 2.396 89 D HA 0.047 4.687 4.640 -0.000 0.000 0.225 89 D C 1.113 177.413 176.300 0.000 0.000 1.121 89 D CA -0.220 53.779 54.000 -0.001 0.000 0.853 89 D CB 1.150 41.946 40.800 -0.006 0.000 1.043 89 D HN -0.003 nan 8.370 nan 0.000 0.500 90 E N 2.738 122.939 120.200 0.002 0.000 2.114 90 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 90 E C 0.832 177.435 176.600 0.004 0.000 1.008 90 E CA 1.450 57.852 56.400 0.004 0.000 0.810 90 E CB 0.339 30.042 29.700 0.005 0.000 0.739 90 E HN 0.663 nan 8.360 nan 0.000 0.456 91 E N -0.057 120.146 120.200 0.005 0.000 2.122 91 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 91 E C 2.340 178.941 176.600 0.002 0.000 0.977 91 E CA 0.375 56.779 56.400 0.007 0.000 0.820 91 E CB 0.021 29.729 29.700 0.014 0.000 0.770 91 E HN 0.303 nan 8.360 nan 0.000 0.462 92 L N 1.399 122.619 121.223 -0.006 0.000 2.141 92 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 92 L C 2.320 179.186 176.870 -0.006 0.000 1.094 92 L CA 0.847 55.680 54.840 -0.013 0.000 0.763 92 L CB -0.296 41.750 42.059 -0.022 0.000 0.908 92 L HN 0.153 nan 8.230 nan 0.000 0.437 93 N N 0.235 118.933 118.700 -0.003 0.000 2.270 93 N HA -0.201 4.539 4.740 -0.000 0.000 0.181 93 N C 1.825 177.336 175.510 0.002 0.000 1.016 93 N CA 1.153 54.203 53.050 -0.000 0.000 0.870 93 N CB 0.058 38.546 38.487 0.001 0.000 0.979 93 N HN 0.090 nan 8.380 nan 0.000 0.431 94 K N 0.035 120.437 120.400 0.003 0.000 2.116 94 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 94 K C 1.823 178.426 176.600 0.005 0.000 1.052 94 K CA 0.588 56.878 56.287 0.004 0.000 0.952 94 K CB -0.264 32.239 32.500 0.006 0.000 0.729 94 K HN 0.242 nan 8.250 nan 0.000 0.446 95 L N 1.246 122.471 121.223 0.004 0.000 2.131 95 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 95 L C 1.352 178.224 176.870 0.003 0.000 1.092 95 L CA 1.627 56.469 54.840 0.004 0.000 0.759 95 L CB -0.016 42.044 42.059 0.002 0.000 0.903 95 L HN 0.123 nan 8.230 nan 0.000 0.435 96 L N -0.734 120.489 121.223 0.001 0.000 3.017 96 L HA 0.210 4.550 4.340 -0.000 0.000 0.255 96 L C 1.930 178.802 176.870 0.003 0.000 1.247 96 L CA 0.452 55.293 54.840 0.002 0.000 1.038 96 L CB -0.234 41.825 42.059 -0.000 0.000 1.380 96 L HN 0.240 nan 8.230 nan 0.000 0.548 97 S N -0.337 115.365 115.700 0.004 0.000 2.402 97 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 97 S C 1.696 176.299 174.600 0.004 0.000 1.030 97 S CA 1.310 59.512 58.200 0.004 0.000 1.003 97 S CB -0.455 62.748 63.200 0.004 0.000 0.813 97 S HN 0.476 nan 8.310 nan 0.000 0.477 98 G N 0.526 109.329 108.800 0.005 0.000 3.371 98 G HA2 0.477 4.437 3.960 -0.000 0.000 0.248 98 G HA3 0.477 4.437 3.960 -0.000 0.000 0.248 98 G C -0.107 174.796 174.900 0.006 0.000 1.161 98 G CA -0.250 44.853 45.100 0.006 0.000 0.796 98 G HN 0.391 nan 8.290 nan 0.000 0.539 99 V N 0.344 120.261 119.914 0.005 0.000 2.547 99 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 99 V C -0.090 176.006 176.094 0.004 0.000 1.040 99 V CA -0.367 61.936 62.300 0.006 0.000 0.913 99 V CB 1.992 33.818 31.823 0.006 0.000 0.992 99 V HN 0.068 nan 8.190 nan 0.000 0.449 100 T N 5.440 119.996 114.554 0.004 0.000 2.792 100 T HA 0.572 4.921 4.350 -0.000 0.000 0.280 100 T C -0.297 174.403 174.700 0.001 0.000 0.990 100 T CA -0.148 61.953 62.100 0.002 0.000 0.960 100 T CB 0.776 69.645 68.868 0.001 0.000 0.939 100 T HN 0.372 nan 8.240 nan 0.000 0.439 101 I N 3.224 123.793 120.570 -0.001 0.000 2.297 101 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 101 I C 0.956 177.069 176.117 -0.007 0.000 1.033 101 I CA -0.892 60.406 61.300 -0.003 0.000 1.253 101 I CB 0.903 38.901 38.000 -0.004 0.000 1.396 101 I HN 0.656 nan 8.210 nan 0.000 0.476 102 A N 6.321 129.137 122.820 -0.006 0.000 2.540 102 A HA 0.077 4.397 4.320 -0.000 0.000 0.239 102 A C 0.907 178.482 177.584 -0.015 0.000 1.061 102 A CA 0.093 52.125 52.037 -0.009 0.000 0.758 102 A CB 0.159 19.155 19.000 -0.006 0.000 0.991 102 A HN 0.830 nan 8.150 nan 0.000 0.502 103 Q N 0.026 119.815 119.800 -0.018 0.000 2.481 103 Q HA -0.205 4.135 4.340 -0.000 0.000 0.272 103 Q C 0.926 176.905 176.000 -0.036 0.000 1.157 103 Q CA 1.323 57.110 55.803 -0.026 0.000 0.935 103 Q CB -2.057 26.663 28.738 -0.029 0.000 1.338 103 Q HN 1.260 nan 8.270 nan 0.000 0.494 104 G N -1.096 107.686 108.800 -0.029 0.000 2.833 104 G HA2 0.393 4.353 3.960 -0.000 0.000 0.210 104 G HA3 0.393 4.353 3.960 -0.000 0.000 0.210 104 G C 0.873 175.757 174.900 -0.027 0.000 1.139 104 G CA 1.006 46.087 45.100 -0.032 0.000 0.771 104 G HN 0.879 nan 8.290 nan 0.000 0.535 105 G N -0.674 108.114 108.800 -0.020 0.000 2.601 105 G HA2 0.072 4.032 3.960 -0.000 0.000 0.261 105 G HA3 0.072 4.032 3.960 -0.000 0.000 0.261 105 G C 0.213 175.107 174.900 -0.010 0.000 1.289 105 G CA 0.837 45.928 45.100 -0.015 0.000 0.920 105 G HN 1.500 nan 8.290 nan 0.000 0.571 106 V N -2.893 117.017 119.914 -0.007 0.000 3.164 106 V HA 0.847 4.967 4.120 -0.000 0.000 0.313 106 V C 0.753 176.847 176.094 -0.001 0.000 1.188 106 V CA -1.306 60.993 62.300 -0.003 0.000 1.058 106 V CB 1.633 33.455 31.823 -0.002 0.000 1.110 106 V HN 1.049 nan 8.190 nan 0.000 0.453 107 L N 1.652 122.876 121.223 0.002 0.000 2.331 107 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 107 L C -2.135 174.737 176.870 0.004 0.000 1.106 107 L CA -1.346 53.496 54.840 0.004 0.000 0.824 107 L CB 0.999 43.061 42.059 0.005 0.000 1.142 107 L HN 0.549 nan 8.230 nan 0.000 0.443 108 P HA 0.090 nan 4.420 nan 0.000 0.263 108 P C -0.986 176.317 177.300 0.004 0.000 1.195 108 P CA 0.242 63.344 63.100 0.004 0.000 0.762 108 P CB 0.370 32.073 31.700 0.006 0.000 0.799 109 N N 3.091 121.793 118.700 0.003 0.000 2.600 109 N HA 0.292 5.032 4.740 -0.000 0.000 0.272 109 N C -1.913 173.599 175.510 0.002 0.000 1.095 109 N CA -0.331 52.721 53.050 0.003 0.000 0.993 109 N CB 0.827 39.316 38.487 0.002 0.000 1.603 109 N HN 0.123 nan 8.380 nan 0.000 0.526 110 I N 2.713 123.284 120.570 0.002 0.000 2.439 110 I HA 0.266 4.436 4.170 -0.000 0.000 0.283 110 I C -0.013 176.105 176.117 0.002 0.000 1.023 110 I CA -0.911 60.390 61.300 0.002 0.000 1.100 110 I CB 1.696 39.697 38.000 0.002 0.000 1.238 110 I HN 0.324 nan 8.210 nan 0.000 0.445 111 Q N 3.733 123.534 119.800 0.001 0.000 2.310 111 Q HA -0.032 4.308 4.340 -0.000 0.000 0.315 111 Q C 1.229 177.230 176.000 0.001 0.000 1.081 111 Q CA 0.221 56.025 55.803 0.001 0.000 0.981 111 Q CB 0.772 29.510 28.738 0.001 0.000 1.184 111 Q HN 0.874 nan 8.270 nan 0.000 0.389 112 A N 3.569 126.389 122.820 0.001 0.000 1.917 112 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 112 A C 1.903 179.487 177.584 0.001 0.000 1.182 112 A CA 2.202 54.240 52.037 0.001 0.000 0.633 112 A CB -0.890 18.111 19.000 0.001 0.000 0.819 112 A HN 0.705 nan 8.150 nan 0.000 0.448 113 V N -2.018 117.896 119.914 0.001 0.000 2.720 113 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 113 V C 1.967 178.062 176.094 0.001 0.000 1.082 113 V CA 1.979 64.280 62.300 0.001 0.000 1.101 113 V CB -0.893 30.930 31.823 0.001 0.000 0.693 113 V HN 0.475 nan 8.190 nan 0.000 0.479 114 L N -0.312 120.911 121.223 0.001 0.000 2.492 114 L HA 0.268 4.608 4.340 -0.000 0.000 0.223 114 L C 1.060 177.931 176.870 0.001 0.000 1.132 114 L CA 0.168 55.008 54.840 0.001 0.000 0.850 114 L CB -0.292 41.768 42.059 0.001 0.000 0.966 114 L HN 0.290 nan 8.230 nan 0.000 0.454 115 L N 1.064 122.288 121.223 0.001 0.000 2.436 115 L HA 0.240 4.580 4.340 -0.000 0.000 0.265 115 L C -1.420 175.451 176.870 0.001 0.000 1.168 115 L CA -1.621 53.219 54.840 0.001 0.000 0.815 115 L CB -0.018 42.042 42.059 0.001 0.000 1.109 115 L HN -0.047 nan 8.230 nan 0.000 0.462 116 P HA 0.611 nan 4.420 nan 0.000 0.289 116 P C -0.661 176.639 177.300 0.001 0.000 1.299 116 P CA -0.256 62.844 63.100 0.001 0.000 0.766 116 P CB 1.037 32.737 31.700 0.001 0.000 1.226 117 K N -3.633 116.767 120.400 0.001 0.000 6.384 117 K HA 0.497 4.817 4.320 -0.000 0.000 0.807 117 K C 0.136 176.736 176.600 0.001 0.000 0.954 117 K CA 0.740 57.027 56.287 0.001 0.000 0.994 117 K CB -1.601 nan 32.500 nan 0.000 1.833 117 K HN 0.948 nan 8.250 nan 0.000 0.905 118 K N -1.123 119.278 120.400 0.001 0.000 3.291 118 K HA 0.420 4.740 4.320 -0.000 0.000 0.290 118 K C 1.600 178.200 176.600 0.001 0.000 1.235 118 K CA 2.933 59.221 56.287 0.001 0.000 0.848 118 K CB -2.799 nan 32.500 nan 0.000 1.295 118 K HN 3.329 nan 8.250 nan 0.000 0.497 119 T N -4.248 110.307 114.554 0.001 0.000 13.950 119 T HA 0.394 4.744 4.350 -0.000 0.000 0.419 119 T C 1.066 175.766 174.700 0.001 0.000 1.441 119 T CA 4.105 66.205 62.100 0.001 0.000 2.339 119 T CB -1.862 nan 68.868 nan 0.000 2.770 119 T HN 2.771 nan 8.240 nan 0.000 0.374 120 E N 0.000 120.200 120.200 0.001 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.400 56.400 0.000 0.000 0.976 120 E CB 0.000 nan 29.700 nan 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440