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 3g96_1_D DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.152 176.300 -0.246 0.000 0.893 7 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.520 nan 4.420 nan 0.000 0.276 8 P C -1.095 175.838 177.300 -0.612 0.000 1.252 8 P CA -0.483 61.911 63.100 -1.176 0.000 0.802 8 P CB 0.696 31.927 31.700 -0.781 0.000 1.035 9 N N -0.908 117.480 118.700 -0.520 0.000 2.484 9 N HA 0.121 4.862 4.740 0.000 0.000 0.269 9 N C 0.477 176.033 175.510 0.078 0.000 1.237 9 N CA -0.346 52.685 53.050 -0.031 0.000 0.838 9 N CB 0.753 39.327 38.487 0.144 0.000 1.593 9 N HN 0.295 nan 8.380 nan 0.000 0.485 10 H N 0.022 119.141 119.070 0.082 0.000 2.353 10 H HA 0.034 4.590 4.556 0.000 0.000 0.300 10 H C 0.185 175.620 175.328 0.179 0.000 1.090 10 H CA 1.534 57.656 56.048 0.124 0.000 1.327 10 H CB 0.141 29.953 29.762 0.083 0.000 1.383 10 H HN 0.321 nan 8.280 nan 0.000 0.508 11 T N 2.293 117.020 114.554 0.288 0.000 2.837 11 T HA 0.449 4.799 4.350 0.000 0.000 0.285 11 T C 0.287 175.129 174.700 0.237 0.000 0.984 11 T CA -0.660 61.577 62.100 0.228 0.000 1.049 11 T CB 0.987 69.991 68.868 0.226 0.000 0.947 11 T HN 0.200 nan 8.240 nan 0.000 0.472 12 I N 0.799 121.446 120.570 0.128 0.000 2.354 12 I HA 0.525 4.695 4.170 0.000 0.000 0.292 12 I C -0.710 175.353 176.117 -0.090 0.000 0.989 12 I CA -1.393 59.921 61.300 0.023 0.000 1.188 12 I CB 0.902 38.840 38.000 -0.102 0.000 1.342 12 I HN 0.513 nan 8.210 nan 0.000 0.457 13 Y N 7.459 127.625 120.300 -0.224 0.000 2.452 13 Y HA 0.626 5.176 4.550 0.000 0.000 0.348 13 Y C -0.800 174.885 175.900 -0.358 0.000 0.985 13 Y CA -0.583 57.243 58.100 -0.457 0.000 1.214 13 Y CB 0.593 38.852 38.460 -0.335 0.000 1.136 13 Y HN 0.534 nan 8.280 nan 0.000 0.523 14 I N 8.484 128.528 120.570 -0.878 0.000 2.378 14 I HA 0.324 4.494 4.170 0.000 0.000 0.291 14 I C -0.463 175.183 176.117 -0.785 0.000 0.992 14 I CA -0.592 60.309 61.300 -0.665 0.000 1.154 14 I CB 1.074 38.845 38.000 -0.382 0.000 1.315 14 I HN 0.725 nan 8.210 nan 0.000 0.448 15 N N 4.291 122.625 118.700 -0.610 0.000 3.283 15 N HA 0.324 5.064 4.740 0.000 0.000 0.338 15 N C -0.045 175.385 175.510 -0.132 0.000 1.517 15 N CA -0.821 52.002 53.050 -0.378 0.000 0.733 15 N CB 0.434 38.698 38.487 -0.372 0.000 1.797 15 N HN 0.504 nan 8.380 nan 0.000 0.637 16 N N -1.269 117.400 118.700 -0.052 0.000 2.735 16 N HA -0.149 4.591 4.740 0.000 0.000 0.248 16 N C -1.383 174.158 175.510 0.052 0.000 1.083 16 N CA 0.405 53.461 53.050 0.010 0.000 0.703 16 N CB -1.538 36.960 38.487 0.017 0.000 1.005 16 N HN 0.530 nan 8.380 nan 0.000 0.550 17 L N -0.192 121.062 121.223 0.052 0.000 2.399 17 L HA 0.359 4.699 4.340 0.000 0.000 0.265 17 L C 1.040 177.956 176.870 0.076 0.000 1.089 17 L CA -0.884 54.027 54.840 0.119 0.000 0.802 17 L CB 0.630 42.766 42.059 0.129 0.000 1.180 17 L HN 0.166 nan 8.230 nan 0.000 0.454 18 N N 1.197 119.941 118.700 0.073 0.000 2.420 18 N HA -0.004 4.736 4.740 0.000 0.000 0.262 18 N C 0.527 175.998 175.510 -0.066 0.000 1.144 18 N CA 0.259 53.300 53.050 -0.015 0.000 0.952 18 N CB 0.859 39.310 38.487 -0.061 0.000 1.081 18 N HN 0.548 nan 8.380 nan 0.000 0.480 19 E N 1.350 121.525 120.200 -0.041 0.000 2.418 19 E HA -0.087 4.263 4.350 0.000 0.000 0.197 19 E C 0.906 177.465 176.600 -0.067 0.000 1.026 19 E CA 0.513 56.890 56.400 -0.039 0.000 0.862 19 E CB 0.328 30.020 29.700 -0.014 0.000 0.799 19 E HN 0.388 nan 8.360 nan 0.000 0.518 20 K N 0.157 120.498 120.400 -0.098 0.000 2.365 20 K HA 0.027 4.347 4.320 0.000 0.000 0.199 20 K C 0.576 177.083 176.600 -0.155 0.000 1.045 20 K CA 0.376 56.599 56.287 -0.107 0.000 0.962 20 K CB -0.245 32.195 32.500 -0.100 0.000 0.759 20 K HN 0.070 nan 8.250 nan 0.000 0.469 21 I N 2.385 122.816 120.570 -0.233 0.000 2.395 21 I HA 0.124 4.294 4.170 0.000 0.000 0.289 21 I C 0.598 176.629 176.117 -0.142 0.000 1.023 21 I CA -0.563 60.565 61.300 -0.288 0.000 1.350 21 I CB 1.059 38.701 38.000 -0.597 0.000 1.409 21 I HN 0.157 nan 8.210 nan 0.000 0.507 22 K N 5.926 126.269 120.400 -0.096 0.000 2.230 22 K HA 0.157 4.477 4.320 0.000 0.000 0.253 22 K C 0.883 177.477 176.600 -0.011 0.000 1.008 22 K CA -0.726 55.537 56.287 -0.040 0.000 0.910 22 K CB 0.848 33.333 32.500 -0.025 0.000 0.994 22 K HN 0.404 nan 8.250 nan 0.000 0.495 23 K N 0.958 121.363 120.400 0.008 0.000 2.009 23 K HA -0.235 4.085 4.320 0.000 0.000 0.210 23 K C 1.313 177.939 176.600 0.043 0.000 1.049 23 K CA 2.247 58.551 56.287 0.028 0.000 0.929 23 K CB -0.310 32.205 32.500 0.026 0.000 0.714 23 K HN 0.732 nan 8.250 nan 0.000 0.440 24 D N 0.454 120.875 120.400 0.036 0.000 2.162 24 D HA -0.112 4.528 4.640 0.000 0.000 0.203 24 D C 1.863 178.202 176.300 0.065 0.000 0.967 24 D CA 0.814 54.840 54.000 0.044 0.000 0.840 24 D CB 0.106 40.923 40.800 0.029 0.000 0.972 24 D HN 0.357 nan 8.370 nan 0.000 0.482 25 E N -0.405 119.833 120.200 0.063 0.000 2.051 25 E HA -0.187 4.163 4.350 0.000 0.000 0.192 25 E C 2.086 178.787 176.600 0.168 0.000 0.991 25 E CA 0.665 57.123 56.400 0.096 0.000 0.799 25 E CB -0.107 29.630 29.700 0.062 0.000 0.748 25 E HN 0.176 nan 8.360 nan 0.000 0.449 26 L N 1.483 122.797 121.223 0.151 0.000 2.141 26 L HA -0.099 4.241 4.340 0.000 0.000 0.209 26 L C 2.205 179.216 176.870 0.236 0.000 1.094 26 L CA 1.677 56.667 54.840 0.249 0.000 0.763 26 L CB -0.262 41.898 42.059 0.170 0.000 0.908 26 L HN -0.034 nan 8.230 nan 0.000 0.437 27 K N -0.916 119.577 120.400 0.155 0.000 2.439 27 K HA -0.128 4.192 4.320 0.000 0.000 0.197 27 K C 1.654 178.342 176.600 0.148 0.000 1.041 27 K CA 0.917 57.282 56.287 0.130 0.000 0.970 27 K CB 0.163 32.714 32.500 0.084 0.000 0.773 27 K HN 0.366 nan 8.250 nan 0.000 0.479 28 K N -1.276 119.223 120.400 0.165 0.000 2.329 28 K HA 0.111 4.431 4.320 0.000 0.000 0.198 28 K C 1.877 178.618 176.600 0.234 0.000 1.085 28 K CA 0.296 56.679 56.287 0.160 0.000 0.961 28 K CB 0.505 33.066 32.500 0.102 0.000 0.971 28 K HN -0.090 nan 8.250 nan 0.000 0.502 29 S N 1.644 117.523 115.700 0.298 0.000 2.423 29 S HA -0.009 4.461 4.470 0.000 0.000 0.231 29 S C 1.759 176.573 174.600 0.357 0.000 1.014 29 S CA 0.928 59.356 58.200 0.380 0.000 0.965 29 S CB -0.042 63.491 63.200 0.554 0.000 0.785 29 S HN 0.162 nan 8.310 nan 0.000 0.495 30 L N 0.035 121.436 121.223 0.297 0.000 2.375 30 L HA 0.081 4.421 4.340 0.000 0.000 0.215 30 L C 2.362 179.389 176.870 0.263 0.000 1.108 30 L CA 0.728 55.673 54.840 0.174 0.000 0.830 30 L CB -0.379 41.787 42.059 0.178 0.000 0.959 30 L HN 0.357 nan 8.230 nan 0.000 0.457 31 H N 0.520 119.686 119.070 0.160 0.000 2.495 31 H HA 0.002 4.558 4.556 0.000 0.000 0.287 31 H C 2.023 177.419 175.328 0.113 0.000 1.033 31 H CA 1.122 57.251 56.048 0.136 0.000 1.307 31 H CB 0.517 30.333 29.762 0.090 0.000 1.401 31 H HN 0.309 nan 8.280 nan 0.000 0.555 32 A N 0.420 123.375 122.820 0.224 0.000 1.969 32 A HA -0.071 4.249 4.320 0.000 0.000 0.218 32 A C 2.423 180.024 177.584 0.029 0.000 1.169 32 A CA 1.340 53.458 52.037 0.135 0.000 0.635 32 A CB -0.288 18.786 19.000 0.124 0.000 0.810 32 A HN 0.405 nan 8.150 nan 0.000 0.445 33 I N -3.491 117.050 120.570 -0.048 0.000 2.899 33 I HA 0.103 4.273 4.170 0.000 0.000 0.257 33 I C 1.459 177.496 176.117 -0.133 0.000 1.115 33 I CA 0.320 61.490 61.300 -0.216 0.000 1.451 33 I CB -0.327 37.367 38.000 -0.510 0.000 1.251 33 I HN 0.123 nan 8.210 nan 0.000 0.456 34 F N 2.131 122.137 119.950 0.093 0.000 2.722 34 F HA -0.093 4.434 4.527 0.000 0.000 0.298 34 F C 2.540 178.513 175.800 0.289 0.000 1.175 34 F CA 0.789 58.990 58.000 0.335 0.000 1.462 34 F CB -0.800 38.351 39.000 0.252 0.000 1.111 34 F HN 0.113 nan 8.300 nan 0.000 0.592 35 S N 0.264 116.058 115.700 0.156 0.000 2.489 35 S HA -0.154 4.316 4.470 0.000 0.000 0.228 35 S C 1.948 176.578 174.600 0.050 0.000 0.995 35 S CA 0.504 58.736 58.200 0.053 0.000 0.934 35 S CB -0.463 62.729 63.200 -0.013 0.000 0.771 35 S HN 0.579 nan 8.310 nan 0.000 0.522 36 R N 0.340 120.806 120.500 -0.056 0.000 2.119 36 R HA 0.195 4.535 4.340 0.000 0.000 0.222 36 R C 1.465 177.615 176.300 -0.250 0.000 1.088 36 R CA 0.988 56.950 56.100 -0.232 0.000 0.984 36 R CB -0.907 29.126 30.300 -0.446 0.000 0.884 36 R HN 0.401 nan 8.270 nan 0.000 0.447 37 F N 1.059 120.995 119.950 -0.023 0.000 2.206 37 F HA 0.256 4.783 4.527 0.000 0.000 0.298 37 F C 1.466 177.192 175.800 -0.124 0.000 1.090 37 F CA 1.231 59.158 58.000 -0.122 0.000 1.323 37 F CB -0.098 38.752 39.000 -0.251 0.000 1.028 37 F HN 0.353 nan 8.300 nan 0.000 0.492 38 G N -1.076 107.848 108.800 0.207 0.000 2.342 38 G HA2 0.349 4.309 3.960 0.000 0.000 0.297 38 G HA3 0.349 4.309 3.960 0.000 0.000 0.297 38 G C -1.706 173.384 174.900 0.315 0.000 1.313 38 G CA -1.070 44.159 45.100 0.215 0.000 0.830 38 G HN 0.065 nan 8.290 nan 0.000 0.506 39 Q N -0.029 119.918 119.800 0.244 0.000 2.293 39 Q HA 0.536 4.876 4.340 0.000 0.000 0.263 39 Q C -0.370 175.732 176.000 0.169 0.000 1.002 39 Q CA -0.230 55.681 55.803 0.180 0.000 0.910 39 Q CB 1.297 30.113 28.738 0.129 0.000 1.185 39 Q HN 0.409 nan 8.270 nan 0.000 0.401 40 I N 4.248 124.843 120.570 0.042 0.000 2.396 40 I HA -0.045 4.125 4.170 0.000 0.000 0.289 40 I C 0.890 177.003 176.117 -0.007 0.000 1.056 40 I CA -0.204 61.018 61.300 -0.130 0.000 1.365 40 I CB 0.694 38.525 38.000 -0.281 0.000 1.407 40 I HN 0.771 nan 8.210 nan 0.000 0.509 41 L N 4.425 125.622 121.223 -0.043 0.000 2.068 41 L HA 0.107 4.447 4.340 0.000 0.000 0.204 41 L C 0.604 177.476 176.870 0.002 0.000 1.076 41 L CA 1.279 56.121 54.840 0.003 0.000 0.753 41 L CB 0.024 42.086 42.059 0.004 0.000 0.910 41 L HN 0.662 nan 8.230 nan 0.000 0.439 42 D N -1.575 118.805 120.400 -0.032 0.000 2.717 42 D HA 0.379 5.019 4.640 0.000 0.000 0.223 42 D C -1.410 174.873 176.300 -0.028 0.000 1.240 42 D CA -0.416 53.579 54.000 -0.009 0.000 0.801 42 D CB 2.370 43.168 40.800 -0.005 0.000 1.556 42 D HN -0.175 nan 8.370 nan 0.000 0.462 43 I N 2.630 123.208 120.570 0.013 0.000 2.389 43 I HA 0.300 4.470 4.170 0.000 0.000 0.288 43 I C -0.728 175.421 176.117 0.053 0.000 0.999 43 I CA -0.715 60.597 61.300 0.019 0.000 1.129 43 I CB 1.592 39.617 38.000 0.042 0.000 1.288 43 I HN 0.144 nan 8.210 nan 0.000 0.444 44 L N 7.941 129.219 121.223 0.091 0.000 2.294 44 L HA 0.518 4.858 4.340 0.000 0.000 0.283 44 L C -0.472 176.492 176.870 0.157 0.000 1.015 44 L CA -0.382 54.523 54.840 0.108 0.000 0.831 44 L CB 1.533 43.645 42.059 0.088 0.000 1.217 44 L HN 0.230 nan 8.230 nan 0.000 0.420 45 V N 1.863 121.843 119.914 0.110 0.000 2.540 45 V HA 0.700 4.820 4.120 0.000 0.000 0.302 45 V C -0.274 175.873 176.094 0.088 0.000 1.035 45 V CA -0.469 61.897 62.300 0.110 0.000 0.873 45 V CB 1.991 33.867 31.823 0.088 0.000 0.992 45 V HN 0.707 nan 8.190 nan 0.000 0.428 46 S N 3.313 119.072 115.700 0.098 0.000 2.538 46 S HA 0.605 5.075 4.470 0.000 0.000 0.288 46 S C 0.103 174.742 174.600 0.064 0.000 1.108 46 S CA -0.689 57.555 58.200 0.072 0.000 0.971 46 S CB 1.770 65.015 63.200 0.074 0.000 1.041 46 S HN 0.712 nan 8.310 nan 0.000 0.483 47 R N 2.135 122.660 120.500 0.043 0.000 2.426 47 R HA 0.250 4.590 4.340 0.000 0.000 0.263 47 R C 0.537 176.856 176.300 0.032 0.000 0.961 47 R CA 0.082 56.202 56.100 0.033 0.000 1.086 47 R CB -0.099 30.211 30.300 0.018 0.000 1.186 47 R HN 0.711 nan 8.270 nan 0.000 0.537 48 S N -0.819 114.905 115.700 0.039 0.000 2.584 48 S HA -0.044 4.427 4.470 0.000 0.000 0.270 48 S C 1.262 175.885 174.600 0.038 0.000 1.346 48 S CA -0.627 57.594 58.200 0.035 0.000 1.018 48 S CB 0.850 64.072 63.200 0.036 0.000 0.899 48 S HN 0.237 nan 8.310 nan 0.000 0.542 49 L N 0.627 121.869 121.223 0.031 0.000 2.189 49 L HA -0.054 4.286 4.340 0.000 0.000 0.214 49 L C 2.019 178.914 176.870 0.041 0.000 1.097 49 L CA 1.939 56.797 54.840 0.031 0.000 0.764 49 L CB -0.675 41.399 42.059 0.024 0.000 0.900 49 L HN 0.763 nan 8.230 nan 0.000 0.436 50 K N -2.109 118.320 120.400 0.049 0.000 2.308 50 K HA 0.196 4.516 4.320 0.000 0.000 0.197 50 K C 1.413 178.070 176.600 0.094 0.000 1.049 50 K CA 0.637 56.961 56.287 0.062 0.000 0.991 50 K CB 0.194 32.725 32.500 0.053 0.000 0.836 50 K HN 0.142 nan 8.250 nan 0.000 0.500 51 M N 0.991 120.650 119.600 0.099 0.000 2.333 51 M HA 0.158 4.638 4.480 0.000 0.000 0.257 51 M C -0.226 176.146 176.300 0.119 0.000 1.078 51 M CA 0.080 55.467 55.300 0.144 0.000 1.005 51 M CB 0.021 32.714 32.600 0.155 0.000 1.444 51 M HN -0.015 nan 8.290 nan 0.000 0.496 52 R N 0.536 121.084 120.500 0.081 0.000 2.590 52 R HA 0.431 4.771 4.340 0.000 0.000 0.274 52 R C 0.809 177.140 176.300 0.052 0.000 1.061 52 R CA 0.808 56.943 56.100 0.057 0.000 1.081 52 R CB -0.157 30.166 30.300 0.038 0.000 0.984 52 R HN 0.320 nan 8.270 nan 0.000 0.448 53 G N 1.256 110.079 108.800 0.038 0.000 2.160 53 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 53 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 53 G C -0.406 174.491 174.900 -0.006 0.000 1.022 53 G CA 0.412 45.527 45.100 0.026 0.000 0.741 53 G HN 0.683 nan 8.290 nan 0.000 0.508 54 Q N -1.242 118.555 119.800 -0.005 0.000 2.456 54 Q HA 0.817 5.157 4.340 0.000 0.000 0.283 54 Q C -0.327 175.620 176.000 -0.089 0.000 1.084 54 Q CA -0.266 55.473 55.803 -0.106 0.000 0.801 54 Q CB 2.452 31.212 28.738 0.036 0.000 1.434 54 Q HN 1.157 nan 8.270 nan 0.000 0.419 55 A N 0.957 123.607 122.820 -0.283 0.000 2.594 55 A HA 0.786 5.106 4.320 0.000 0.000 0.295 55 A C -1.899 175.451 177.584 -0.390 0.000 1.071 55 A CA -0.531 51.404 52.037 -0.169 0.000 0.685 55 A CB 1.035 19.972 19.000 -0.105 0.000 1.285 55 A HN 0.596 nan 8.150 nan 0.000 0.405 56 F N 1.701 121.625 119.950 -0.044 0.000 2.564 56 F HA 0.374 4.901 4.527 0.000 0.000 0.361 56 F C 0.040 175.765 175.800 -0.125 0.000 1.161 56 F CA -0.466 57.509 58.000 -0.042 0.000 1.198 56 F CB 1.697 40.708 39.000 0.018 0.000 1.424 56 F HN 0.300 nan 8.300 nan 0.000 0.517 57 V N 4.328 124.151 119.914 -0.151 0.000 2.508 57 V HA 0.168 4.288 4.120 0.000 0.000 0.281 57 V C 0.402 176.299 176.094 -0.328 0.000 1.041 57 V CA -0.173 61.916 62.300 -0.352 0.000 1.016 57 V CB 0.889 32.292 31.823 -0.701 0.000 0.984 57 V HN 0.392 nan 8.190 nan 0.000 0.478 58 I N 5.962 126.336 120.570 -0.326 0.000 2.359 58 I HA 0.400 4.570 4.170 0.000 0.000 0.284 58 I C -0.555 175.398 176.117 -0.275 0.000 1.018 58 I CA -0.089 61.107 61.300 -0.173 0.000 1.173 58 I CB 0.636 38.609 38.000 -0.043 0.000 1.326 58 I HN 0.376 nan 8.210 nan 0.000 0.462 59 F N 4.825 124.796 119.950 0.036 0.000 2.385 59 F HA 0.326 4.853 4.527 0.000 0.000 0.336 59 F C 1.504 177.370 175.800 0.111 0.000 1.100 59 F CA -0.536 57.495 58.000 0.051 0.000 1.116 59 F CB 1.175 40.191 39.000 0.027 0.000 1.166 59 F HN 0.390 nan 8.300 nan 0.000 0.511 60 K N 0.233 120.804 120.400 0.285 0.000 2.217 60 K HA -0.014 4.307 4.320 0.000 0.000 0.202 60 K C -0.066 176.700 176.600 0.276 0.000 1.051 60 K CA 0.955 57.386 56.287 0.240 0.000 0.952 60 K CB 0.248 32.840 32.500 0.154 0.000 0.736 60 K HN 0.476 nan 8.250 nan 0.000 0.453 61 E N 0.481 120.806 120.200 0.209 0.000 2.171 61 E HA 0.058 4.408 4.350 0.000 0.000 0.271 61 E C 0.798 177.392 176.600 -0.010 0.000 0.916 61 E CA -0.235 56.218 56.400 0.088 0.000 0.774 61 E CB 2.104 31.837 29.700 0.055 0.000 1.128 61 E HN -0.168 nan 8.360 nan 0.000 0.403 62 V N 1.648 121.459 119.914 -0.171 0.000 2.759 62 V HA -0.198 3.922 4.120 0.000 0.000 0.256 62 V C 2.273 178.297 176.094 -0.117 0.000 1.080 62 V CA 1.748 63.915 62.300 -0.222 0.000 1.101 62 V CB -0.404 31.205 31.823 -0.357 0.000 0.698 62 V HN 0.634 nan 8.190 nan 0.000 0.477 63 S N 0.424 116.070 115.700 -0.090 0.000 2.383 63 S HA -0.214 4.256 4.470 0.000 0.000 0.229 63 S C 2.213 176.756 174.600 -0.095 0.000 1.030 63 S CA 2.132 60.293 58.200 -0.065 0.000 1.002 63 S CB -0.257 62.920 63.200 -0.039 0.000 0.829 63 S HN 0.652 nan 8.310 nan 0.000 0.467 64 S N 1.276 116.882 115.700 -0.157 0.000 2.371 64 S HA 0.108 4.578 4.470 0.000 0.000 0.224 64 S C 2.260 176.499 174.600 -0.602 0.000 1.029 64 S CA 0.959 58.944 58.200 -0.357 0.000 0.978 64 S CB -0.672 62.239 63.200 -0.481 0.000 0.833 64 S HN 0.710 nan 8.310 nan 0.000 0.466 65 A N 1.422 123.986 122.820 -0.426 0.000 1.933 65 A HA -0.090 4.230 4.320 0.000 0.000 0.218 65 A C 2.285 179.807 177.584 -0.105 0.000 1.175 65 A CA 1.928 53.827 52.037 -0.230 0.000 0.628 65 A CB -1.205 17.873 19.000 0.130 0.000 0.814 65 A HN 0.478 nan 8.150 nan 0.000 0.444 66 T N 0.881 115.432 114.554 -0.004 0.000 2.737 66 T HA -0.120 4.230 4.350 0.000 0.000 0.265 66 T C 1.790 176.452 174.700 -0.063 0.000 1.038 66 T CA 1.414 63.554 62.100 0.067 0.000 1.144 66 T CB -0.391 68.526 68.868 0.082 0.000 0.866 66 T HN 0.515 nan 8.240 nan 0.000 0.434 67 N N 1.723 120.367 118.700 -0.092 0.000 2.166 67 N HA 0.006 4.746 4.740 0.000 0.000 0.186 67 N C 2.104 177.456 175.510 -0.263 0.000 1.019 67 N CA 1.227 54.252 53.050 -0.042 0.000 0.856 67 N CB -0.539 38.025 38.487 0.129 0.000 0.993 67 N HN 0.427 nan 8.380 nan 0.000 0.426 68 A N 1.108 123.518 122.820 -0.683 0.000 1.930 68 A HA -0.026 4.294 4.320 0.000 0.000 0.217 68 A C 2.299 179.618 177.584 -0.441 0.000 1.175 68 A CA 0.746 52.129 52.037 -1.090 0.000 0.627 68 A CB -0.633 17.843 19.000 -0.874 0.000 0.815 68 A HN 0.264 nan 8.150 nan 0.000 0.443 69 L N -1.107 119.923 121.223 -0.322 0.000 2.156 69 L HA -0.068 4.272 4.340 0.000 0.000 0.208 69 L C 2.661 179.432 176.870 -0.166 0.000 1.095 69 L CA 0.956 55.638 54.840 -0.264 0.000 0.770 69 L CB -0.174 41.637 42.059 -0.414 0.000 0.914 69 L HN 0.313 nan 8.230 nan 0.000 0.439 70 R N -1.305 119.120 120.500 -0.126 0.000 2.073 70 R HA -0.050 4.290 4.340 0.000 0.000 0.229 70 R C 2.236 178.526 176.300 -0.017 0.000 1.120 70 R CA 1.593 57.664 56.100 -0.049 0.000 0.967 70 R CB -0.155 30.137 30.300 -0.012 0.000 0.862 70 R HN 0.340 nan 8.270 nan 0.000 0.436 71 S N 0.109 115.800 115.700 -0.014 0.000 2.387 71 S HA 0.088 4.558 4.470 0.000 0.000 0.221 71 S C 1.605 176.225 174.600 0.034 0.000 1.041 71 S CA 0.629 58.865 58.200 0.060 0.000 0.959 71 S CB 0.234 63.566 63.200 0.221 0.000 0.843 71 S HN 0.131 nan 8.310 nan 0.000 0.488 72 M N 1.584 121.150 119.600 -0.057 0.000 2.563 72 M HA 0.257 4.737 4.480 0.000 0.000 0.231 72 M C 0.441 176.762 176.300 0.036 0.000 1.136 72 M CA 0.176 55.431 55.300 -0.075 0.000 1.026 72 M CB -1.260 31.181 32.600 -0.264 0.000 1.597 72 M HN 0.210 nan 8.290 nan 0.000 0.495 73 Q N 1.306 121.117 119.800 0.018 0.000 2.274 73 Q HA 0.333 4.673 4.340 0.000 0.000 0.280 73 Q C 1.053 177.096 176.000 0.070 0.000 1.047 73 Q CA 1.414 57.229 55.803 0.021 0.000 0.907 73 Q CB 0.099 28.830 28.738 -0.012 0.000 1.171 73 Q HN 0.655 nan 8.270 nan 0.000 0.381 74 G N 3.829 112.672 108.800 0.071 0.000 2.153 74 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 74 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 74 G C -0.217 174.747 174.900 0.106 0.000 0.994 74 G CA 0.139 45.282 45.100 0.071 0.000 0.698 74 G HN 0.641 nan 8.290 nan 0.000 0.521 75 F N 1.763 121.715 119.950 0.004 0.000 2.504 75 F HA 0.506 5.033 4.527 0.000 0.000 0.369 75 F C -1.646 174.192 175.800 0.064 0.000 1.082 75 F CA -2.147 55.861 58.000 0.013 0.000 1.216 75 F CB 1.060 40.044 39.000 -0.028 0.000 1.108 75 F HN -0.060 nan 8.300 nan 0.000 0.554 76 P HA 0.009 nan 4.420 nan 0.000 0.267 76 P C -1.226 176.025 177.300 -0.082 0.000 1.328 76 P CA 0.442 63.397 63.100 -0.243 0.000 0.990 76 P CB -0.246 31.254 31.700 -0.334 0.000 1.168 77 F N 4.901 124.850 119.950 -0.003 0.000 2.445 77 F HA 0.349 4.876 4.527 0.000 0.000 0.348 77 F C -0.317 175.555 175.800 0.121 0.000 1.125 77 F CA -0.984 57.063 58.000 0.079 0.000 0.983 77 F CB 0.484 39.617 39.000 0.222 0.000 1.198 77 F HN 0.221 nan 8.300 nan 0.000 0.436 78 Y N 4.969 125.046 120.300 -0.373 0.000 3.027 78 Y HA -0.288 4.263 4.550 0.000 0.000 0.195 78 Y C 0.793 176.617 175.900 -0.127 0.000 1.381 78 Y CA 1.072 58.995 58.100 -0.296 0.000 1.015 78 Y CB -2.042 36.190 38.460 -0.379 0.000 1.329 78 Y HN 0.810 nan 8.280 nan 0.000 0.462 79 D N -2.285 118.118 120.400 0.006 0.000 3.059 79 D HA -0.244 4.396 4.640 0.000 0.000 0.213 79 D C 0.103 176.416 176.300 0.022 0.000 1.144 79 D CA 1.712 55.715 54.000 0.004 0.000 0.975 79 D CB -0.336 40.471 40.800 0.011 0.000 1.125 79 D HN 0.556 nan 8.370 nan 0.000 0.412 80 K N 0.343 120.779 120.400 0.060 0.000 2.426 80 K HA 0.354 4.674 4.320 0.000 0.000 0.254 80 K C -2.753 173.909 176.600 0.104 0.000 0.936 80 K CA -1.886 54.447 56.287 0.076 0.000 0.801 80 K CB 2.514 35.070 32.500 0.093 0.000 1.139 80 K HN -0.127 nan 8.250 nan 0.000 0.424 81 P HA 0.083 nan 4.420 nan 0.000 0.276 81 P C -0.354 177.002 177.300 0.093 0.000 1.243 81 P CA -0.058 63.081 63.100 0.066 0.000 0.768 81 P CB 0.601 32.317 31.700 0.026 0.000 0.856 82 M N 2.842 122.522 119.600 0.132 0.000 2.167 82 M HA 0.193 4.673 4.480 0.000 0.000 0.300 82 M C 1.035 177.353 176.300 0.029 0.000 1.171 82 M CA 0.678 56.036 55.300 0.096 0.000 1.171 82 M CB 0.412 33.081 32.600 0.114 0.000 1.396 82 M HN 0.246 nan 8.290 nan 0.000 0.466 83 R N 1.575 122.056 120.500 -0.033 0.000 2.518 83 R HA 0.549 4.889 4.340 0.000 0.000 0.296 83 R C -2.027 174.193 176.300 -0.133 0.000 1.080 83 R CA -0.274 55.790 56.100 -0.060 0.000 0.922 83 R CB 0.945 31.217 30.300 -0.047 0.000 1.184 83 R HN 0.690 nan 8.270 nan 0.000 0.445 84 I N 3.760 124.261 120.570 -0.115 0.000 2.406 84 I HA 0.366 4.536 4.170 0.000 0.000 0.290 84 I C -0.167 175.852 176.117 -0.163 0.000 0.999 84 I CA -0.691 60.505 61.300 -0.173 0.000 1.124 84 I CB 2.132 40.029 38.000 -0.172 0.000 1.289 84 I HN 0.477 nan 8.210 nan 0.000 0.441 85 Q N 3.736 123.457 119.800 -0.133 0.000 2.587 85 Q HA 0.525 4.865 4.340 0.000 0.000 0.293 85 Q C -1.572 174.338 176.000 -0.150 0.000 1.083 85 Q CA -0.944 54.794 55.803 -0.108 0.000 0.792 85 Q CB 2.538 31.335 28.738 0.098 0.000 1.484 85 Q HN 0.362 nan 8.270 nan 0.000 0.446 86 Y N 0.217 120.552 120.300 0.058 0.000 2.316 86 Y HA 0.455 5.005 4.550 0.000 0.000 0.324 86 Y C 0.396 176.354 175.900 0.097 0.000 1.267 86 Y CA -0.658 57.479 58.100 0.062 0.000 1.311 86 Y CB 0.673 39.156 38.460 0.038 0.000 1.267 86 Y HN 0.618 nan 8.280 nan 0.000 0.516 87 A N 1.418 124.421 122.820 0.305 0.000 2.440 87 A HA 0.463 4.783 4.320 0.000 0.000 0.251 87 A C 1.379 179.059 177.584 0.161 0.000 1.089 87 A CA 0.009 52.192 52.037 0.244 0.000 0.779 87 A CB 0.071 19.237 19.000 0.275 0.000 1.022 87 A HN 0.970 nan 8.150 nan 0.000 0.492 88 K N 1.389 121.850 120.400 0.101 0.000 2.057 88 K HA 0.059 4.379 4.320 0.000 0.000 0.207 88 K C 1.014 177.643 176.600 0.048 0.000 1.049 88 K CA 2.126 58.447 56.287 0.057 0.000 0.931 88 K CB -1.029 31.482 32.500 0.018 0.000 0.714 88 K HN 1.351 nan 8.250 nan 0.000 0.440 89 T N -1.494 113.088 114.554 0.047 0.000 2.916 89 T HA 0.463 4.813 4.350 0.000 0.000 0.292 89 T C -1.019 173.705 174.700 0.040 0.000 1.055 89 T CA -0.925 61.193 62.100 0.030 0.000 1.009 89 T CB 1.629 70.499 68.868 0.004 0.000 1.118 89 T HN 0.220 nan 8.240 nan 0.000 0.497 90 D N 1.817 122.234 120.400 0.028 0.000 2.423 90 D HA 0.194 4.834 4.640 0.000 0.000 0.238 90 D C 0.428 176.725 176.300 -0.006 0.000 1.142 90 D CA 0.345 54.359 54.000 0.024 0.000 0.884 90 D CB 0.900 41.697 40.800 -0.005 0.000 1.199 90 D HN 0.507 nan 8.370 nan 0.000 0.438 91 S N 0.966 116.664 115.700 -0.004 0.000 2.600 91 S HA -0.002 4.468 4.470 0.000 0.000 0.265 91 S C 0.929 175.497 174.600 -0.053 0.000 1.325 91 S CA -0.710 57.467 58.200 -0.039 0.000 1.002 91 S CB 0.747 63.934 63.200 -0.021 0.000 0.921 91 S HN 0.347 nan 8.310 nan 0.000 0.554 92 D N 0.937 121.299 120.400 -0.062 0.000 2.264 92 D HA -0.045 4.595 4.640 0.000 0.000 0.208 92 D C 1.536 177.806 176.300 -0.050 0.000 0.966 92 D CA 0.535 54.502 54.000 -0.055 0.000 0.864 92 D CB -0.118 40.649 40.800 -0.056 0.000 0.933 92 D HN 0.463 nan 8.370 nan 0.000 0.499 93 I N 0.143 120.684 120.570 -0.049 0.000 2.439 93 I HA -0.179 3.991 4.170 0.000 0.000 0.251 93 I C 1.431 177.510 176.117 -0.063 0.000 1.139 93 I CA 0.775 62.048 61.300 -0.045 0.000 1.438 93 I CB 0.290 38.271 38.000 -0.032 0.000 1.085 93 I HN -0.137 nan 8.210 nan 0.000 0.427 94 I N 0.658 121.174 120.570 -0.090 0.000 2.628 94 I HA 0.038 4.208 4.170 0.000 0.000 0.255 94 I C 2.696 178.732 176.117 -0.135 0.000 1.119 94 I CA 1.225 62.428 61.300 -0.161 0.000 1.448 94 I CB -1.824 36.003 38.000 -0.288 0.000 1.133 94 I HN 0.156 nan 8.210 nan 0.000 0.438 95 A N 1.206 123.968 122.820 -0.095 0.000 1.968 95 A HA 0.071 4.391 4.320 0.000 0.000 0.217 95 A C 1.606 179.159 177.584 -0.053 0.000 1.169 95 A CA 1.810 53.806 52.037 -0.068 0.000 0.638 95 A CB -0.487 18.483 19.000 -0.050 0.000 0.812 95 A HN 0.422 nan 8.150 nan 0.000 0.446 96 K N 0.000 120.370 120.400 -0.050 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 96 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543