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 2ii8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPXXX XXXXPQFISH ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 3.362 124.590 121.223 0.009 0.000 2.410 2 L HA 0.580 4.919 4.340 -0.001 0.000 0.273 2 L C -0.318 176.562 176.870 0.016 0.000 1.144 2 L CA 0.734 55.582 54.840 0.013 0.000 0.863 2 L CB 0.783 42.850 42.059 0.013 0.000 1.140 2 L HN 0.386 nan 8.230 nan 0.000 0.463 3 S N 6.134 121.845 115.700 0.019 0.000 2.601 3 S HA 0.691 5.160 4.470 -0.001 0.000 0.312 3 S C -0.549 174.073 174.600 0.036 0.000 1.107 3 S CA -0.528 57.688 58.200 0.025 0.000 1.129 3 S CB -0.113 63.098 63.200 0.020 0.000 0.982 3 S HN 0.454 nan 8.310 nan 0.000 0.469 4 I N 3.103 123.703 120.570 0.050 0.000 2.545 4 I HA 0.820 4.990 4.170 -0.001 0.000 0.292 4 I C 0.658 176.843 176.117 0.114 0.000 1.040 4 I CA -0.692 60.649 61.300 0.069 0.000 1.068 4 I CB 1.852 39.889 38.000 0.063 0.000 1.251 4 I HN 0.780 nan 8.210 nan 0.000 0.424 5 G N 4.668 113.560 108.800 0.153 0.000 2.418 5 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.206 5 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.206 5 G C -1.012 173.998 174.900 0.184 0.000 1.202 5 G CA -0.346 44.927 45.100 0.288 0.000 1.061 5 G HN 1.002 nan 8.290 nan 0.000 0.563 6 R N -2.513 118.143 120.500 0.259 0.000 2.747 6 R HA 0.719 5.058 4.340 -0.001 0.000 0.272 6 R C 0.783 177.152 176.300 0.114 0.000 1.032 6 R CA 0.050 56.164 56.100 0.024 0.000 0.896 6 R CB 0.762 30.880 30.300 -0.304 0.000 1.253 6 R HN 1.061 nan 8.270 nan 0.000 0.461 7 T N -3.290 111.274 114.554 0.016 0.000 3.100 7 T HA 0.149 4.498 4.350 -0.001 0.000 0.253 7 T C 0.491 175.248 174.700 0.094 0.000 1.118 7 T CA -0.015 62.133 62.100 0.081 0.000 1.058 7 T CB -0.274 68.620 68.868 0.044 0.000 0.953 7 T HN 0.465 nan 8.240 nan 0.000 0.515 8 C N 1.279 120.561 119.300 -0.031 0.000 2.516 8 C HA 0.718 5.178 4.460 -0.001 0.000 0.338 8 C C -2.061 172.831 174.990 -0.164 0.000 1.132 8 C CA -1.333 57.682 59.018 -0.004 0.000 1.310 8 C CB -0.340 27.386 27.740 -0.025 0.000 1.898 8 C HN 0.608 nan 8.230 nan 0.000 0.452 9 W N 4.069 125.387 121.300 0.030 0.000 2.819 9 W HA 0.703 5.363 4.660 0.000 0.000 0.337 9 W C -0.186 176.347 176.519 0.024 0.000 1.077 9 W CA -0.286 57.074 57.345 0.025 0.000 1.226 9 W CB 1.938 31.418 29.460 0.034 0.000 1.419 9 W HN 0.949 nan 8.180 nan 0.000 0.502 10 A N 3.633 126.577 122.820 0.206 0.000 2.343 10 A HA 0.868 5.188 4.320 -0.001 0.000 0.316 10 A C -1.246 176.385 177.584 0.079 0.000 1.104 10 A CA -0.736 51.363 52.037 0.103 0.000 0.768 10 A CB 0.691 19.693 19.000 0.004 0.000 1.213 10 A HN 0.614 nan 8.150 nan 0.000 0.456 11 I N 2.682 123.261 120.570 0.016 0.000 2.382 11 I HA 0.339 4.508 4.170 -0.001 0.000 0.285 11 I C 1.150 177.170 176.117 -0.161 0.000 1.007 11 I CA -0.484 60.732 61.300 -0.139 0.000 1.142 11 I CB 1.933 39.785 38.000 -0.248 0.000 1.289 11 I HN 0.777 nan 8.210 nan 0.000 0.453 12 A N 4.417 127.147 122.820 -0.149 0.000 2.167 12 A HA 0.014 4.334 4.320 -0.001 0.000 0.214 12 A C 0.832 178.307 177.584 -0.181 0.000 1.151 12 A CA 1.009 52.965 52.037 -0.134 0.000 0.735 12 A CB -0.116 18.830 19.000 -0.089 0.000 0.802 12 A HN 0.680 nan 8.150 nan 0.000 0.467 13 E N -0.875 119.180 120.200 -0.242 0.000 2.256 13 E HA 0.611 4.960 4.350 -0.001 0.000 0.267 13 E C -0.418 175.877 176.600 -0.509 0.000 0.892 13 E CA -0.130 56.095 56.400 -0.291 0.000 0.775 13 E CB 1.667 31.269 29.700 -0.163 0.000 1.207 13 E HN 0.361 nan 8.360 nan 0.000 0.420 14 G N 2.032 110.375 108.800 -0.762 0.000 2.691 14 G HA2 0.478 4.437 3.960 -0.001 0.000 0.298 14 G HA3 0.478 4.437 3.960 -0.001 0.000 0.298 14 G C -2.258 171.912 174.900 -1.218 0.000 1.471 14 G CA -0.621 43.645 45.100 -1.390 0.000 0.912 14 G HN 0.451 nan 8.290 nan 0.000 0.553 15 Y N 1.752 121.618 120.300 -0.723 0.000 2.314 15 Y HA 0.540 5.089 4.550 -0.001 0.000 0.317 15 Y C -1.389 174.538 175.900 0.045 0.000 1.234 15 Y CA -0.968 57.022 58.100 -0.183 0.000 1.111 15 Y CB 1.199 39.571 38.460 -0.146 0.000 1.283 15 Y HN 0.581 nan 8.280 nan 0.000 0.418 16 I N 9.395 129.771 120.570 -0.323 0.000 2.307 16 I HA 0.382 4.552 4.170 -0.001 0.000 0.289 16 I C -2.034 173.738 176.117 -0.576 0.000 1.021 16 I CA -2.027 59.062 61.300 -0.352 0.000 1.224 16 I CB 1.142 38.877 38.000 -0.440 0.000 1.376 16 I HN 0.403 nan 8.210 nan 0.000 0.470 26 Q N 0.448 120.171 119.800 -0.129 0.000 2.490 26 Q HA 0.565 4.904 4.340 -0.001 0.000 0.255 26 Q C -1.705 174.135 176.000 -0.266 0.000 0.997 26 Q CA -0.003 55.715 55.803 -0.142 0.000 0.709 26 Q CB 1.013 29.659 28.738 -0.154 0.000 1.255 26 Q HN 0.014 nan 8.270 nan 0.000 0.486 27 F N 1.518 121.487 119.950 0.033 0.000 2.773 27 F HA 0.522 5.048 4.527 -0.002 0.000 0.314 27 F C -0.759 175.075 175.800 0.057 0.000 1.160 27 F CA -1.431 56.592 58.000 0.039 0.000 0.920 27 F CB 1.074 40.092 39.000 0.030 0.000 1.323 27 F HN 0.328 nan 8.300 nan 0.000 0.457 28 I N -1.167 119.573 120.570 0.284 0.000 2.569 28 I HA 0.718 4.887 4.170 -0.001 0.000 0.290 28 I C -0.669 175.540 176.117 0.153 0.000 1.088 28 I CA -0.325 61.104 61.300 0.215 0.000 1.047 28 I CB 2.324 40.481 38.000 0.262 0.000 1.237 28 I HN 0.276 nan 8.210 nan 0.000 0.421 29 S N 3.323 119.084 115.700 0.102 0.000 2.139 29 S HA 0.420 4.889 4.470 -0.001 0.000 0.183 29 S C -0.585 174.001 174.600 -0.023 0.000 1.473 29 S CA -0.402 57.829 58.200 0.051 0.000 1.263 29 S CB -0.584 62.630 63.200 0.024 0.000 1.170 29 S HN 0.689 nan 8.310 nan 0.000 0.430 30 H N 1.524 120.637 119.070 0.071 0.000 2.582 30 H HA 0.234 4.790 4.556 -0.000 0.000 0.345 30 H C 0.427 175.816 175.328 0.102 0.000 1.104 30 H CA -0.260 55.837 56.048 0.082 0.000 1.390 30 H CB 0.475 30.278 29.762 0.068 0.000 1.461 30 H HN 0.225 nan 8.280 nan 0.000 0.551 31 E N 2.069 122.426 120.200 0.263 0.000 2.498 31 E HA 0.011 4.361 4.350 -0.001 0.000 0.252 31 E C -0.410 176.354 176.600 0.273 0.000 1.025 31 E CA 0.505 57.099 56.400 0.323 0.000 0.938 31 E CB 0.298 30.279 29.700 0.468 0.000 0.947 31 E HN 0.557 nan 8.360 nan 0.000 0.478 32 T N 2.180 116.810 114.554 0.127 0.000 2.841 32 T HA 0.315 4.664 4.350 -0.001 0.000 0.285 32 T C -0.155 174.460 174.700 -0.142 0.000 0.991 32 T CA -0.662 61.399 62.100 -0.065 0.000 0.966 32 T CB 1.499 70.342 68.868 -0.041 0.000 0.962 32 T HN 0.078 nan 8.240 nan 0.000 0.438 33 V N 2.552 122.270 119.914 -0.326 0.000 2.406 33 V HA 0.287 4.406 4.120 -0.001 0.000 0.272 33 V C 0.229 176.144 176.094 -0.298 0.000 1.043 33 V CA -0.853 61.284 62.300 -0.272 0.000 0.915 33 V CB 0.568 32.180 31.823 -0.352 0.000 0.988 33 V HN 1.039 nan 8.190 nan 0.000 0.466 34 C N 6.872 125.969 119.300 -0.338 0.000 2.273 34 C HA 0.635 5.094 4.460 -0.001 0.000 0.328 34 C C 0.256 175.075 174.990 -0.286 0.000 1.275 34 C CA -0.693 58.063 59.018 -0.436 0.000 1.704 34 C CB -0.668 26.711 27.740 -0.602 0.000 2.326 34 C HN 0.703 nan 8.230 nan 0.000 0.517 35 I N 3.939 124.395 120.570 -0.189 0.000 2.474 35 I HA 0.495 4.665 4.170 -0.001 0.000 0.294 35 I C -0.527 175.532 176.117 -0.097 0.000 1.005 35 I CA -0.610 60.586 61.300 -0.173 0.000 1.113 35 I CB 1.654 39.579 38.000 -0.124 0.000 1.289 35 I HN 0.414 nan 8.210 nan 0.000 0.436 36 L N 6.244 127.403 121.223 -0.107 0.000 2.349 36 L HA 0.510 4.849 4.340 -0.001 0.000 0.278 36 L C -0.756 176.094 176.870 -0.033 0.000 0.996 36 L CA -0.134 54.676 54.840 -0.050 0.000 0.825 36 L CB 1.395 43.426 42.059 -0.046 0.000 1.243 36 L HN 0.496 nan 8.230 nan 0.000 0.412 37 N N 3.955 122.647 118.700 -0.013 0.000 2.589 37 N HA 0.429 5.169 4.740 -0.001 0.000 0.232 37 N C 0.304 175.816 175.510 0.004 0.000 1.015 37 N CA 0.262 53.312 53.050 -0.000 0.000 0.931 37 N CB 1.576 40.062 38.487 -0.001 0.000 1.150 37 N HN 0.768 nan 8.380 nan 0.000 0.512 38 A N 2.053 124.879 122.820 0.010 0.000 2.238 38 A HA 0.323 4.642 4.320 -0.001 0.000 0.208 38 A C 1.103 178.694 177.584 0.010 0.000 1.177 38 A CA 0.238 52.281 52.037 0.011 0.000 0.804 38 A CB -0.390 18.619 19.000 0.015 0.000 0.823 38 A HN 0.570 nan 8.150 nan 0.000 0.482 39 G N -1.351 107.455 108.800 0.010 0.000 2.547 39 G HA2 0.376 4.336 3.960 -0.001 0.000 0.291 39 G HA3 0.376 4.336 3.960 -0.001 0.000 0.291 39 G C -0.207 174.692 174.900 -0.000 0.000 1.211 39 G CA -0.201 44.903 45.100 0.006 0.000 0.950 39 G HN 0.090 nan 8.290 nan 0.000 0.504 40 D N -1.178 119.220 120.400 -0.002 0.000 2.339 40 D HA 0.080 4.719 4.640 -0.001 0.000 0.217 40 D C 0.591 176.885 176.300 -0.010 0.000 1.050 40 D CA 0.462 54.460 54.000 -0.004 0.000 0.856 40 D CB 0.618 41.418 40.800 -0.001 0.000 0.922 40 D HN 0.557 nan 8.370 nan 0.000 0.518 41 E N 1.002 121.189 120.200 -0.021 0.000 2.238 41 E HA 0.162 4.511 4.350 -0.001 0.000 0.267 41 E C -0.979 175.583 176.600 -0.064 0.000 0.887 41 E CA -0.799 55.577 56.400 -0.040 0.000 0.769 41 E CB 1.457 31.128 29.700 -0.048 0.000 1.187 41 E HN -0.251 nan 8.360 nan 0.000 0.416 42 D N 1.861 122.214 120.400 -0.078 0.000 2.443 42 D HA 0.171 4.810 4.640 -0.001 0.000 0.239 42 D C -0.614 175.553 176.300 -0.223 0.000 1.136 42 D CA 0.326 54.275 54.000 -0.085 0.000 0.879 42 D CB 1.164 41.957 40.800 -0.011 0.000 1.195 42 D HN 0.464 nan 8.370 nan 0.000 0.443 43 A N 3.059 125.806 122.820 -0.122 0.000 2.252 43 A HA 0.238 4.557 4.320 -0.001 0.000 0.309 43 A C -0.559 177.009 177.584 -0.028 0.000 1.285 43 A CA -0.659 51.312 52.037 -0.111 0.000 0.900 43 A CB 0.152 19.144 19.000 -0.013 0.000 1.157 43 A HN 0.446 nan 8.150 nan 0.000 0.536 44 H N 2.609 121.700 119.070 0.034 0.000 2.969 44 H HA 0.291 4.846 4.556 -0.001 0.000 0.269 44 H C -0.073 175.283 175.328 0.047 0.000 1.223 44 H CA -0.299 55.771 56.048 0.035 0.000 1.400 44 H CB 0.060 29.841 29.762 0.031 0.000 1.500 44 H HN 0.286 nan 8.280 nan 0.000 0.486 45 V N 3.799 123.809 119.914 0.161 0.000 2.644 45 V HA 0.171 4.291 4.120 -0.001 0.000 0.295 45 V C 0.549 176.715 176.094 0.121 0.000 1.053 45 V CA -0.486 61.885 62.300 0.119 0.000 0.987 45 V CB 1.522 33.397 31.823 0.086 0.000 1.006 45 V HN 0.703 nan 8.190 nan 0.000 0.472 46 E N 4.335 124.609 120.200 0.124 0.000 2.244 46 E HA 0.496 4.846 4.350 -0.001 0.000 0.260 46 E C -1.286 175.407 176.600 0.155 0.000 0.884 46 E CA -0.455 56.024 56.400 0.131 0.000 0.777 46 E CB 2.411 32.179 29.700 0.113 0.000 1.197 46 E HN 0.506 nan 8.360 nan 0.000 0.416 47 I N 2.224 122.908 120.570 0.190 0.000 2.359 47 I HA 0.255 4.424 4.170 -0.001 0.000 0.294 47 I C -0.008 176.265 176.117 0.260 0.000 0.987 47 I CA -0.399 61.024 61.300 0.205 0.000 1.225 47 I CB 1.596 39.685 38.000 0.149 0.000 1.366 47 I HN 0.324 nan 8.210 nan 0.000 0.466 48 T N 6.529 121.208 114.554 0.208 0.000 2.797 48 T HA 0.524 4.873 4.350 -0.001 0.000 0.279 48 T C -0.125 174.600 174.700 0.042 0.000 0.991 48 T CA -0.432 61.731 62.100 0.106 0.000 0.979 48 T CB 1.396 70.283 68.868 0.031 0.000 0.943 48 T HN 0.182 nan 8.240 nan 0.000 0.444 49 I N 3.464 123.987 120.570 -0.077 0.000 2.377 49 I HA 0.409 4.578 4.170 -0.001 0.000 0.293 49 I C -0.707 175.136 176.117 -0.456 0.000 0.987 49 I CA -0.910 60.267 61.300 -0.205 0.000 1.185 49 I CB 0.985 38.802 38.000 -0.305 0.000 1.341 49 I HN 0.633 nan 8.210 nan 0.000 0.455 50 Y N 5.489 125.595 120.300 -0.323 0.000 2.468 50 Y HA 0.573 5.122 4.550 -0.001 0.000 0.342 50 Y C -0.520 175.123 175.900 -0.428 0.000 1.021 50 Y CA -0.489 57.472 58.100 -0.232 0.000 1.079 50 Y CB 1.875 40.290 38.460 -0.075 0.000 1.226 50 Y HN 0.342 nan 8.280 nan 0.000 0.460 51 Y N -1.044 119.389 120.300 0.222 0.000 2.605 51 Y HA 0.229 4.778 4.550 -0.002 0.000 0.343 51 Y C 1.143 177.120 175.900 0.130 0.000 1.036 51 Y CA -0.933 57.262 58.100 0.158 0.000 1.065 51 Y CB 1.981 40.502 38.460 0.102 0.000 1.288 51 Y HN 0.580 nan 8.280 nan 0.000 0.481 52 S N -0.767 115.091 115.700 0.264 0.000 2.423 52 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 52 S C 0.417 175.102 174.600 0.142 0.000 1.014 52 S CA 1.690 59.987 58.200 0.162 0.000 0.965 52 S CB -0.218 63.056 63.200 0.124 0.000 0.785 52 S HN 0.801 nan 8.310 nan 0.000 0.495 53 D N -0.159 120.335 120.400 0.157 0.000 2.615 53 D HA 0.214 4.853 4.640 -0.001 0.000 0.274 53 D C -0.180 176.164 176.300 0.075 0.000 1.512 53 D CA -0.471 53.586 54.000 0.095 0.000 0.803 53 D CB -0.270 40.569 40.800 0.064 0.000 1.182 53 D HN 0.655 nan 8.370 nan 0.000 0.473 54 K N -1.120 119.351 120.400 0.119 0.000 2.548 54 K HA 0.512 4.831 4.320 -0.001 0.000 0.282 54 K C -0.591 176.091 176.600 0.138 0.000 1.006 54 K CA -0.949 55.385 56.287 0.078 0.000 0.892 54 K CB 1.444 33.926 32.500 -0.029 0.000 1.499 54 K HN -0.316 nan 8.250 nan 0.000 0.433 55 E N 1.935 122.185 120.200 0.083 0.000 2.404 55 E HA 0.162 4.511 4.350 -0.001 0.000 0.261 55 E C -2.082 174.575 176.600 0.096 0.000 1.074 55 E CA -1.608 54.839 56.400 0.078 0.000 0.917 55 E CB 0.114 29.835 29.700 0.036 0.000 0.965 55 E HN 0.413 nan 8.360 nan 0.000 0.433 56 P HA 0.053 nan 4.420 nan 0.000 0.269 56 P C -0.514 176.743 177.300 -0.072 0.000 1.215 56 P CA -0.124 62.867 63.100 -0.182 0.000 0.780 56 P CB 0.556 31.872 31.700 -0.640 0.000 0.898 57 V N 1.479 121.383 119.914 -0.016 0.000 2.459 57 V HA 0.832 4.951 4.120 -0.001 0.000 0.295 57 V C 0.740 176.857 176.094 0.039 0.000 1.029 57 V CA 0.383 62.707 62.300 0.040 0.000 0.874 57 V CB 0.890 32.820 31.823 0.180 0.000 0.985 57 V HN 1.095 nan 8.190 nan 0.000 0.438 58 G N 5.365 114.110 108.800 -0.091 0.000 2.352 58 G HA2 0.323 4.282 3.960 -0.001 0.000 0.283 58 G HA3 0.323 4.282 3.960 -0.001 0.000 0.283 58 G C -3.311 171.521 174.900 -0.114 0.000 1.308 58 G CA -0.612 44.404 45.100 -0.139 0.000 0.892 58 G HN 0.591 nan 8.290 nan 0.000 0.504 59 P HA 0.453 nan 4.420 nan 0.000 0.276 59 P C -1.330 175.936 177.300 -0.057 0.000 1.230 59 P CA -0.089 63.016 63.100 0.008 0.000 0.776 59 P CB 0.379 32.102 31.700 0.038 0.000 0.888 60 Y N 1.928 122.237 120.300 0.014 0.000 2.436 60 Y HA 0.256 4.805 4.550 -0.002 0.000 0.343 60 Y C 1.505 177.419 175.900 0.023 0.000 1.008 60 Y CA 0.076 58.186 58.100 0.017 0.000 1.241 60 Y CB 0.629 39.104 38.460 0.025 0.000 1.153 60 Y HN 0.125 nan 8.280 nan 0.000 0.521 61 R N 4.436 125.019 120.500 0.137 0.000 2.474 61 R HA 0.808 5.147 4.340 -0.001 0.000 0.295 61 R C -1.271 175.076 176.300 0.079 0.000 0.980 61 R CA -0.962 55.191 56.100 0.087 0.000 0.934 61 R CB 1.258 31.579 30.300 0.036 0.000 1.101 61 R HN 0.696 nan 8.270 nan 0.000 0.469 62 L N -2.226 119.040 121.223 0.073 0.000 2.775 62 L HA 0.587 4.926 4.340 -0.001 0.000 0.263 62 L C -0.958 175.960 176.870 0.081 0.000 1.017 62 L CA -0.797 54.078 54.840 0.059 0.000 0.891 62 L CB 2.247 44.334 42.059 0.047 0.000 1.482 62 L HN 0.321 nan 8.230 nan 0.000 0.410 63 T N 0.912 115.513 114.554 0.078 0.000 2.807 63 T HA 0.717 5.066 4.350 -0.001 0.000 0.279 63 T C -0.845 173.902 174.700 0.078 0.000 0.993 63 T CA -0.486 61.691 62.100 0.128 0.000 0.970 63 T CB 1.840 70.802 68.868 0.157 0.000 0.950 63 T HN 0.524 nan 8.240 nan 0.000 0.441 64 V N 6.393 126.347 119.914 0.067 0.000 2.328 64 V HA 0.342 4.462 4.120 -0.001 0.000 0.278 64 V C -2.233 173.878 176.094 0.028 0.000 1.021 64 V CA -2.216 60.103 62.300 0.032 0.000 0.838 64 V CB 0.972 32.803 31.823 0.013 0.000 0.999 64 V HN 0.677 nan 8.190 nan 0.000 0.447 65 P HA 0.138 nan 4.420 nan 0.000 0.270 65 P C -0.021 177.283 177.300 0.007 0.000 1.223 65 P CA -0.079 63.034 63.100 0.022 0.000 0.785 65 P CB 0.499 32.211 31.700 0.020 0.000 0.923 66 A N 3.073 125.894 122.820 0.002 0.000 2.580 66 A HA -0.089 4.231 4.320 -0.001 0.000 0.244 66 A C 0.595 178.180 177.584 0.001 0.000 1.045 66 A CA 0.295 52.331 52.037 -0.002 0.000 0.761 66 A CB -1.017 17.981 19.000 -0.002 0.000 0.962 66 A HN 0.677 nan 8.150 nan 0.000 0.512 67 R N 0.256 120.757 120.500 0.001 0.000 3.422 67 R HA -0.157 4.183 4.340 -0.001 0.000 0.267 67 R C -0.382 175.918 176.300 0.001 0.000 1.074 67 R CA 0.962 57.063 56.100 0.002 0.000 0.718 67 R CB -1.427 28.874 30.300 0.002 0.000 1.157 67 R HN 0.742 nan 8.270 nan 0.000 0.440 68 R N -0.760 119.740 120.500 0.001 0.000 2.799 68 R HA 0.498 4.837 4.340 -0.001 0.000 0.270 68 R C -0.052 176.250 176.300 0.003 0.000 1.010 68 R CA -0.758 55.342 56.100 0.001 0.000 0.916 68 R CB 1.765 32.065 30.300 0.001 0.000 1.228 68 R HN 0.054 nan 8.270 nan 0.000 0.469 69 T N 0.001 114.559 114.554 0.007 0.000 2.950 69 T HA 0.605 4.954 4.350 -0.001 0.000 0.288 69 T C -1.090 173.631 174.700 0.036 0.000 1.035 69 T CA -0.550 61.566 62.100 0.026 0.000 1.028 69 T CB 1.220 70.118 68.868 0.050 0.000 1.109 69 T HN 0.472 nan 8.240 nan 0.000 0.514 70 K N 1.406 121.855 120.400 0.081 0.000 2.543 70 K HA 0.316 4.635 4.320 -0.001 0.000 0.255 70 K C -1.516 175.196 176.600 0.186 0.000 0.934 70 K CA -0.654 55.683 56.287 0.083 0.000 0.810 70 K CB 1.178 33.692 32.500 0.023 0.000 1.315 70 K HN 0.792 nan 8.250 nan 0.000 0.433 71 H N 2.013 121.035 119.070 -0.079 0.000 2.504 71 H HA 0.346 4.902 4.556 0.000 0.000 0.322 71 H C -0.839 174.418 175.328 -0.119 0.000 1.055 71 H CA -1.114 54.875 56.048 -0.098 0.000 1.231 71 H CB 1.774 31.489 29.762 -0.079 0.000 1.417 71 H HN 0.081 nan 8.280 nan 0.000 0.472 72 V N 5.189 125.050 119.914 -0.089 0.000 2.384 72 V HA 0.237 4.356 4.120 -0.001 0.000 0.287 72 V C 0.313 176.254 176.094 -0.255 0.000 1.020 72 V CA -0.742 61.458 62.300 -0.167 0.000 0.850 72 V CB 1.348 33.035 31.823 -0.227 0.000 0.987 72 V HN 0.719 nan 8.190 nan 0.000 0.436 73 R N 3.188 123.585 120.500 -0.171 0.000 2.234 73 R HA 0.331 4.671 4.340 -0.001 0.000 0.324 73 R C 0.388 176.615 176.300 -0.122 0.000 1.054 73 R CA -0.373 55.649 56.100 -0.130 0.000 0.912 73 R CB 0.726 30.974 30.300 -0.086 0.000 1.030 73 R HN 0.619 nan 8.270 nan 0.000 0.455 74 F N 1.567 121.519 119.950 0.003 0.000 2.161 74 F HA -0.261 4.266 4.527 -0.001 0.000 0.300 74 F C 2.309 178.047 175.800 -0.104 0.000 1.089 74 F CA 1.435 59.398 58.000 -0.061 0.000 1.282 74 F CB -0.409 38.629 39.000 0.064 0.000 1.010 74 F HN 0.668 nan 8.300 nan 0.000 0.485 75 N N 0.168 118.948 118.700 0.134 0.000 2.192 75 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 75 N C 0.867 176.413 175.510 0.060 0.000 1.013 75 N CA 1.461 54.553 53.050 0.070 0.000 0.863 75 N CB -0.116 38.461 38.487 0.149 0.000 0.990 75 N HN 0.185 nan 8.380 nan 0.000 0.430 76 D N 0.139 120.553 120.400 0.024 0.000 2.355 76 D HA 0.052 4.691 4.640 -0.001 0.000 0.218 76 D C -0.162 176.155 176.300 0.028 0.000 1.004 76 D CA 0.073 54.083 54.000 0.015 0.000 0.880 76 D CB 0.096 40.885 40.800 -0.020 0.000 0.911 76 D HN 0.152 nan 8.370 nan 0.000 0.528 77 L N 1.885 123.117 121.223 0.015 0.000 2.380 77 L HA 0.215 4.554 4.340 -0.001 0.000 0.273 77 L C 1.346 178.321 176.870 0.174 0.000 1.138 77 L CA 0.362 55.231 54.840 0.049 0.000 0.832 77 L CB 0.504 42.432 42.059 -0.217 0.000 1.124 77 L HN 0.131 nan 8.230 nan 0.000 0.454 78 N N -0.000 118.859 118.700 0.265 0.000 1.885 78 N HA 0.026 4.766 4.740 -0.001 0.000 0.229 78 N C -0.647 174.938 175.510 0.125 0.000 1.411 78 N CA -0.304 52.864 53.050 0.196 0.000 0.790 78 N CB 0.906 39.455 38.487 0.103 0.000 1.064 78 N HN 0.455 nan 8.380 nan 0.000 0.492 79 D N 2.497 122.959 120.400 0.103 0.000 2.440 79 D HA 0.314 4.953 4.640 -0.001 0.000 0.239 79 D C -1.759 174.319 176.300 -0.370 0.000 1.084 79 D CA -2.005 51.952 54.000 -0.072 0.000 0.843 79 D CB 2.292 43.076 40.800 -0.027 0.000 1.097 79 D HN -0.048 nan 8.370 nan 0.000 0.531 80 P HA 0.195 nan 4.420 nan 0.000 0.231 80 P C -0.405 176.792 177.300 -0.172 0.000 1.168 80 P CA 0.207 63.119 63.100 -0.313 0.000 0.779 80 P CB 0.582 32.094 31.700 -0.314 0.000 0.844 81 A N -0.808 121.944 122.820 -0.114 0.000 2.599 81 A HA 0.616 4.935 4.320 -0.001 0.000 0.294 81 A C -3.202 174.486 177.584 0.174 0.000 1.055 81 A CA -1.358 50.697 52.037 0.030 0.000 0.683 81 A CB 0.448 19.453 19.000 0.009 0.000 1.278 81 A HN -0.244 nan 8.150 nan 0.000 0.412 82 P HA 0.432 nan 4.420 nan 0.000 0.272 82 P C -0.658 176.711 177.300 0.115 0.000 1.230 82 P CA -0.017 63.165 63.100 0.138 0.000 0.788 82 P CB 0.360 32.121 31.700 0.102 0.000 0.949 83 I N 3.577 124.175 120.570 0.047 0.000 2.352 83 I HA 0.204 4.374 4.170 -0.001 0.000 0.290 83 I C -1.714 174.418 176.117 0.025 0.000 1.036 83 I CA -2.247 59.025 61.300 -0.047 0.000 1.336 83 I CB 0.678 38.456 38.000 -0.370 0.000 1.407 83 I HN 0.200 nan 8.210 nan 0.000 0.497 84 P HA 0.033 nan 4.420 nan 0.000 0.266 84 P C -0.492 176.892 177.300 0.140 0.000 1.195 84 P CA 0.328 63.490 63.100 0.103 0.000 0.768 84 P CB 0.416 32.124 31.700 0.013 0.000 0.838 85 H N 0.470 119.513 119.070 -0.045 0.000 2.534 85 H HA 0.013 4.567 4.556 -0.002 0.000 0.364 85 H C 0.493 175.745 175.328 -0.127 0.000 1.328 85 H CA -0.360 55.630 56.048 -0.097 0.000 1.415 85 H CB 0.335 30.050 29.762 -0.078 0.000 1.573 85 H HN 0.455 nan 8.280 nan 0.000 0.601 86 D N 0.363 120.649 120.400 -0.190 0.000 2.737 86 D HA -0.161 4.479 4.640 -0.001 0.000 0.233 86 D C -1.067 175.276 176.300 0.073 0.000 1.155 86 D CA 0.987 54.906 54.000 -0.134 0.000 0.667 86 D CB -1.039 39.809 40.800 0.080 0.000 1.060 86 D HN 0.468 nan 8.370 nan 0.000 0.427 87 T N 1.092 115.662 114.554 0.026 0.000 2.937 87 T HA 0.256 4.605 4.350 -0.001 0.000 0.297 87 T C -0.774 174.172 174.700 0.410 0.000 0.991 87 T CA -0.945 61.306 62.100 0.251 0.000 0.990 87 T CB 1.496 70.499 68.868 0.226 0.000 0.991 87 T HN -0.055 nan 8.240 nan 0.000 0.440 88 D N 3.365 123.997 120.400 0.387 0.000 2.425 88 D HA 0.414 5.054 4.640 -0.001 0.000 0.247 88 D C -0.020 176.439 176.300 0.265 0.000 1.147 88 D CA 0.400 54.545 54.000 0.242 0.000 0.879 88 D CB 0.485 41.363 40.800 0.129 0.000 1.179 88 D HN 0.491 nan 8.370 nan 0.000 0.456 89 F N -0.495 119.432 119.950 -0.038 0.000 2.726 89 F HA 0.824 5.350 4.527 -0.001 0.000 0.324 89 F C -1.249 174.412 175.800 -0.231 0.000 1.140 89 F CA -1.302 56.561 58.000 -0.227 0.000 0.964 89 F CB 1.042 39.763 39.000 -0.464 0.000 1.399 89 F HN 0.313 nan 8.300 nan 0.000 0.491 90 A N 0.494 123.302 122.820 -0.019 0.000 2.527 90 A HA 0.915 5.235 4.320 -0.001 0.000 0.293 90 A C -1.231 176.432 177.584 0.132 0.000 1.117 90 A CA -0.289 51.712 52.037 -0.060 0.000 0.723 90 A CB 1.433 20.402 19.000 -0.051 0.000 1.313 90 A HN 1.523 nan 8.150 nan 0.000 0.411 91 S N -0.748 115.024 115.700 0.120 0.000 2.546 91 S HA 0.736 5.206 4.470 -0.001 0.000 0.274 91 S C -1.198 173.542 174.600 0.233 0.000 1.121 91 S CA -0.671 57.678 58.200 0.248 0.000 0.887 91 S CB 1.364 64.743 63.200 0.298 0.000 1.094 91 S HN 1.040 nan 8.310 nan 0.000 0.474 92 V N 2.236 122.337 119.914 0.312 0.000 2.459 92 V HA 0.538 4.658 4.120 -0.001 0.000 0.295 92 V C -0.852 175.386 176.094 0.240 0.000 1.029 92 V CA -0.630 61.821 62.300 0.250 0.000 0.874 92 V CB 1.296 33.291 31.823 0.285 0.000 0.985 92 V HN 0.886 nan 8.190 nan 0.000 0.438 93 I N 4.913 125.622 120.570 0.232 0.000 2.390 93 I HA 0.436 4.605 4.170 -0.001 0.000 0.283 93 I C -0.026 176.231 176.117 0.234 0.000 1.016 93 I CA -0.082 61.347 61.300 0.215 0.000 1.151 93 I CB 1.353 39.466 38.000 0.188 0.000 1.293 93 I HN 0.571 nan 8.210 nan 0.000 0.458 94 Q N 3.815 123.725 119.800 0.184 0.000 2.266 94 Q HA 0.743 5.083 4.340 -0.001 0.000 0.261 94 Q C -0.701 175.384 176.000 0.142 0.000 0.985 94 Q CA -0.758 55.140 55.803 0.158 0.000 0.873 94 Q CB 2.687 31.501 28.738 0.126 0.000 1.306 94 Q HN 0.614 nan 8.270 nan 0.000 0.447 95 S N 0.216 115.992 115.700 0.128 0.000 2.541 95 S HA 0.196 4.666 4.470 -0.001 0.000 0.271 95 S C 0.229 174.873 174.600 0.074 0.000 1.133 95 S CA -0.717 57.546 58.200 0.104 0.000 0.876 95 S CB 0.874 64.142 63.200 0.113 0.000 1.105 95 S HN 0.829 nan 8.310 nan 0.000 0.470 96 N N 1.956 120.685 118.700 0.048 0.000 2.381 96 N HA -0.070 4.670 4.740 -0.001 0.000 0.182 96 N C 0.667 176.181 175.510 0.006 0.000 1.025 96 N CA 1.479 54.542 53.050 0.023 0.000 0.888 96 N CB -0.623 37.864 38.487 0.000 0.000 0.965 96 N HN 0.602 nan 8.380 nan 0.000 0.438 97 V N -4.070 115.847 119.914 0.004 0.000 2.914 97 V HA 0.641 4.760 4.120 -0.001 0.000 0.314 97 V C -3.010 173.114 176.094 0.049 0.000 1.084 97 V CA -2.744 59.562 62.300 0.009 0.000 0.963 97 V CB 1.741 33.550 31.823 -0.022 0.000 1.025 97 V HN -0.246 nan 8.190 nan 0.000 0.432 98 P HA 0.378 nan 4.420 nan 0.000 0.265 98 P C -0.456 176.922 177.300 0.129 0.000 1.193 98 P CA 0.389 63.555 63.100 0.110 0.000 0.765 98 P CB 0.202 31.954 31.700 0.086 0.000 0.823 99 I N -1.190 119.515 120.570 0.224 0.000 3.074 99 I HA 0.650 4.819 4.170 -0.001 0.000 0.310 99 I C -1.193 175.052 176.117 0.213 0.000 1.153 99 I CA -1.524 59.867 61.300 0.151 0.000 0.993 99 I CB 2.331 40.374 38.000 0.071 0.000 1.237 99 I HN -0.111 nan 8.210 nan 0.000 0.443 100 V N 3.636 123.530 119.914 -0.033 0.000 2.459 100 V HA 0.540 4.659 4.120 -0.001 0.000 0.295 100 V C -0.149 175.541 176.094 -0.673 0.000 1.029 100 V CA -0.589 61.555 62.300 -0.260 0.000 0.874 100 V CB 1.683 33.450 31.823 -0.093 0.000 0.985 100 V HN 0.533 nan 8.190 nan 0.000 0.438 101 V N 4.970 124.020 119.914 -1.441 0.000 2.540 101 V HA 0.580 4.700 4.120 -0.001 0.000 0.302 101 V C -0.379 175.294 176.094 -0.702 0.000 1.035 101 V CA -0.469 61.200 62.300 -1.051 0.000 0.873 101 V CB 1.720 32.856 31.823 -1.144 0.000 0.992 101 V HN 0.963 nan 8.190 nan 0.000 0.428 102 Q N 3.497 123.080 119.800 -0.361 0.000 2.421 102 Q HA 0.543 4.883 4.340 -0.001 0.000 0.280 102 Q C -1.638 174.302 176.000 -0.101 0.000 1.085 102 Q CA -0.772 54.912 55.803 -0.199 0.000 0.807 102 Q CB 2.324 30.937 28.738 -0.209 0.000 1.405 102 Q HN 0.995 nan 8.270 nan 0.000 0.419 103 H N 0.287 119.287 119.070 -0.117 0.000 2.637 103 H HA 0.717 5.272 4.556 -0.001 0.000 0.363 103 H C -1.328 173.964 175.328 -0.060 0.000 1.131 103 H CA -0.609 55.392 56.048 -0.079 0.000 1.183 103 H CB 2.085 31.856 29.762 0.014 0.000 1.637 103 H HN 0.637 nan 8.280 nan 0.000 0.531 104 T N 0.000 114.526 114.554 -0.047 0.000 3.816 104 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 104 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658