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_B DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPYG NGPEPQFISH 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 0.000 174.606 174.600 0.011 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 L N 3.398 124.628 121.223 0.013 0.000 2.462 2 L HA 0.531 4.874 4.340 0.004 0.000 0.272 2 L C -0.383 176.500 176.870 0.021 0.000 1.166 2 L CA 0.896 55.746 54.840 0.016 0.000 0.880 2 L CB 0.748 42.818 42.059 0.017 0.000 1.142 2 L HN 0.591 nan 8.230 nan 0.000 0.473 3 S N 5.850 121.564 115.700 0.024 0.000 2.774 3 S HA 0.684 5.157 4.470 0.004 0.000 0.297 3 S C -0.570 174.054 174.600 0.040 0.000 1.143 3 S CA -0.478 57.740 58.200 0.030 0.000 1.090 3 S CB 0.464 63.678 63.200 0.023 0.000 1.019 3 S HN 0.423 nan 8.310 nan 0.000 0.482 4 I N 3.177 123.781 120.570 0.057 0.000 2.533 4 I HA 0.808 4.980 4.170 0.004 0.000 0.290 4 I C 0.547 176.737 176.117 0.121 0.000 1.056 4 I CA -0.611 60.734 61.300 0.075 0.000 1.057 4 I CB 1.847 39.889 38.000 0.070 0.000 1.240 4 I HN 0.814 nan 8.210 nan 0.000 0.423 5 G N 4.821 113.714 108.800 0.155 0.000 2.428 5 G HA2 0.025 3.988 3.960 0.004 0.000 0.202 5 G HA3 0.025 3.988 3.960 0.004 0.000 0.202 5 G C -1.133 173.871 174.900 0.173 0.000 1.247 5 G CA -0.439 44.835 45.100 0.289 0.000 1.020 5 G HN 0.983 nan 8.290 nan 0.000 0.529 6 R N -2.676 117.962 120.500 0.229 0.000 2.747 6 R HA 0.736 5.079 4.340 0.004 0.000 0.272 6 R C 0.826 177.182 176.300 0.093 0.000 1.032 6 R CA 0.010 56.107 56.100 -0.004 0.000 0.896 6 R CB 0.797 30.903 30.300 -0.324 0.000 1.253 6 R HN 1.059 nan 8.270 nan 0.000 0.461 7 T N -3.354 111.205 114.554 0.008 0.000 3.100 7 T HA 0.137 4.489 4.350 0.004 0.000 0.253 7 T C 0.524 175.274 174.700 0.083 0.000 1.118 7 T CA 0.019 62.164 62.100 0.076 0.000 1.058 7 T CB -0.227 68.666 68.868 0.042 0.000 0.953 7 T HN 0.466 nan 8.240 nan 0.000 0.515 8 C N 1.138 120.403 119.300 -0.059 0.000 2.551 8 C HA 0.746 5.208 4.460 0.004 0.000 0.332 8 C C -2.017 172.859 174.990 -0.191 0.000 1.139 8 C CA -1.352 57.655 59.018 -0.018 0.000 1.328 8 C CB -0.173 27.548 27.740 -0.031 0.000 1.903 8 C HN 0.617 nan 8.230 nan 0.000 0.459 9 W N 3.823 125.141 121.300 0.029 0.000 2.936 9 W HA 0.712 5.374 4.660 0.003 0.000 0.338 9 W C -0.254 176.278 176.519 0.022 0.000 1.121 9 W CA -0.308 57.049 57.345 0.020 0.000 1.209 9 W CB 2.001 31.477 29.460 0.026 0.000 1.420 9 W HN 0.951 nan 8.180 nan 0.000 0.516 10 A N 3.205 126.154 122.820 0.216 0.000 2.356 10 A HA 0.861 5.184 4.320 0.004 0.000 0.310 10 A C -1.379 176.250 177.584 0.074 0.000 1.075 10 A CA -0.711 51.387 52.037 0.102 0.000 0.746 10 A CB 0.765 19.768 19.000 0.004 0.000 1.221 10 A HN 0.609 nan 8.150 nan 0.000 0.443 11 I N 2.736 123.322 120.570 0.028 0.000 2.382 11 I HA 0.339 4.511 4.170 0.004 0.000 0.285 11 I C 1.152 177.177 176.117 -0.153 0.000 1.007 11 I CA -0.523 60.726 61.300 -0.085 0.000 1.142 11 I CB 1.978 39.915 38.000 -0.105 0.000 1.289 11 I HN 0.789 nan 8.210 nan 0.000 0.453 12 A N 4.403 127.122 122.820 -0.169 0.000 2.119 12 A HA -0.006 4.316 4.320 0.004 0.000 0.216 12 A C 0.895 178.346 177.584 -0.222 0.000 1.152 12 A CA 1.041 52.978 52.037 -0.168 0.000 0.708 12 A CB -0.114 18.810 19.000 -0.126 0.000 0.805 12 A HN 0.678 nan 8.150 nan 0.000 0.460 13 E N -0.823 119.198 120.200 -0.300 0.000 2.235 13 E HA 0.615 4.967 4.350 0.004 0.000 0.265 13 E C -0.338 175.920 176.600 -0.570 0.000 0.940 13 E CA -0.143 56.051 56.400 -0.343 0.000 0.819 13 E CB 1.619 31.184 29.700 -0.225 0.000 1.206 13 E HN 0.403 nan 8.360 nan 0.000 0.409 14 G N 1.648 109.992 108.800 -0.759 0.000 2.658 14 G HA2 0.446 4.408 3.960 0.004 0.000 0.301 14 G HA3 0.446 4.408 3.960 0.004 0.000 0.301 14 G C -2.268 171.934 174.900 -1.163 0.000 1.481 14 G CA -0.593 43.624 45.100 -1.471 0.000 0.931 14 G HN 0.462 nan 8.290 nan 0.000 0.573 15 Y N 2.091 121.998 120.300 -0.656 0.000 2.314 15 Y HA 0.545 5.096 4.550 0.002 0.000 0.317 15 Y C -1.419 174.556 175.900 0.126 0.000 1.234 15 Y CA -1.000 57.036 58.100 -0.107 0.000 1.111 15 Y CB 1.153 39.555 38.460 -0.096 0.000 1.283 15 Y HN 0.599 nan 8.280 nan 0.000 0.418 16 I N 9.103 129.537 120.570 -0.226 0.000 2.312 16 I HA 0.392 4.564 4.170 0.004 0.000 0.290 16 I C -2.226 173.624 176.117 -0.446 0.000 1.008 16 I CA -2.187 59.025 61.300 -0.147 0.000 1.226 16 I CB 1.412 39.303 38.000 -0.182 0.000 1.371 16 I HN 0.375 nan 8.210 nan 0.000 0.468 17 P HA 0.076 nan 4.420 nan 0.000 0.268 17 P C -2.437 174.961 177.300 0.163 0.000 1.205 17 P CA -1.477 61.688 63.100 0.109 0.000 0.771 17 P CB -0.187 31.720 31.700 0.345 0.000 0.858 18 P HA 0.032 nan 4.420 nan 0.000 0.241 18 P C 0.193 177.535 177.300 0.071 0.000 1.760 18 P CA -0.144 62.983 63.100 0.047 0.000 1.081 18 P CB -0.988 30.753 31.700 0.069 0.000 1.975 19 Y N 0.844 121.232 120.300 0.146 0.000 2.544 19 Y HA 0.396 4.949 4.550 0.005 0.000 0.286 19 Y C 1.113 177.049 175.900 0.060 0.000 1.141 19 Y CA 0.060 58.224 58.100 0.106 0.000 1.299 19 Y CB -0.632 37.890 38.460 0.104 0.000 1.030 19 Y HN 0.404 nan 8.280 nan 0.000 0.543 20 G N 0.907 109.663 108.800 -0.073 0.000 2.500 20 G HA2 -0.266 3.696 3.960 0.004 0.000 0.209 20 G HA3 -0.266 3.696 3.960 0.004 0.000 0.209 20 G C -0.159 174.703 174.900 -0.064 0.000 1.283 20 G CA -0.158 44.920 45.100 -0.036 0.000 0.960 20 G HN 0.232 nan 8.290 nan 0.000 0.528 21 N N 1.157 119.851 118.700 -0.010 0.000 2.336 21 N HA 0.194 4.936 4.740 0.004 0.000 0.189 21 N C 1.289 176.828 175.510 0.049 0.000 1.113 21 N CA 1.072 54.111 53.050 -0.019 0.000 0.858 21 N CB 0.576 39.044 38.487 -0.033 0.000 0.970 21 N HN 0.872 nan 8.380 nan 0.000 0.471 22 G N 1.132 109.999 108.800 0.113 0.000 2.630 22 G HA2 0.421 4.384 3.960 0.004 0.000 0.223 22 G HA3 0.421 4.384 3.960 0.004 0.000 0.223 22 G C -2.352 172.639 174.900 0.152 0.000 1.434 22 G CA -0.494 44.664 45.100 0.097 0.000 1.057 22 G HN 0.023 nan 8.290 nan 0.000 0.570 23 P HA 0.265 nan 4.420 nan 0.000 0.276 23 P C -0.536 176.599 177.300 -0.276 0.000 1.252 23 P CA -0.566 62.511 63.100 -0.038 0.000 0.802 23 P CB 0.768 32.417 31.700 -0.086 0.000 1.035 24 E N 2.458 122.320 120.200 -0.563 0.000 2.498 24 E HA 0.034 4.386 4.350 0.004 0.000 0.252 24 E C -1.702 174.533 176.600 -0.610 0.000 1.025 24 E CA -1.372 54.342 56.400 -1.145 0.000 0.938 24 E CB -0.130 29.046 29.700 -0.873 0.000 0.947 24 E HN 0.268 nan 8.360 nan 0.000 0.478 25 P HA -0.036 nan 4.420 nan 0.000 0.272 25 P C 0.071 177.078 177.300 -0.488 0.000 1.240 25 P CA -0.190 62.617 63.100 -0.488 0.000 0.791 25 P CB 0.915 32.337 31.700 -0.463 0.000 0.978 26 Q N 0.363 119.788 119.800 -0.625 0.000 2.096 26 Q HA -0.145 4.197 4.340 0.004 0.000 0.204 26 Q C 1.770 177.659 176.000 -0.186 0.000 0.982 26 Q CA 1.966 57.541 55.803 -0.381 0.000 0.850 26 Q CB -1.030 27.516 28.738 -0.319 0.000 0.901 26 Q HN 0.435 nan 8.270 nan 0.000 0.422 27 F N 1.069 121.008 119.950 -0.018 0.000 2.015 27 F HA -0.161 4.368 4.527 0.003 0.000 0.297 27 F C 1.449 177.254 175.800 0.009 0.000 1.141 27 F CA 0.525 58.525 58.000 0.000 0.000 1.192 27 F CB -1.738 37.269 39.000 0.011 0.000 0.957 27 F HN 0.104 nan 8.300 nan 0.000 0.491 28 I N -0.640 120.038 120.570 0.179 0.000 2.556 28 I HA 0.227 4.399 4.170 0.004 0.000 0.284 28 I C 0.387 176.552 176.117 0.080 0.000 1.114 28 I CA -0.101 61.277 61.300 0.130 0.000 1.418 28 I CB 0.778 38.867 38.000 0.148 0.000 1.394 28 I HN -0.059 nan 8.210 nan 0.000 0.552 29 S N 4.107 119.860 115.700 0.089 0.000 2.565 29 S HA 0.213 4.686 4.470 0.004 0.000 0.274 29 S C -0.072 174.603 174.600 0.126 0.000 1.309 29 S CA -0.278 57.968 58.200 0.076 0.000 1.043 29 S CB 0.260 63.489 63.200 0.048 0.000 0.939 29 S HN 0.746 nan 8.310 nan 0.000 0.504 30 H N 2.083 121.157 119.070 0.006 0.000 2.344 30 H HA 0.380 4.938 4.556 0.003 0.000 0.333 30 H C 0.167 175.520 175.328 0.040 0.000 1.607 30 H CA -0.371 55.698 56.048 0.034 0.000 1.455 30 H CB 0.576 30.354 29.762 0.027 0.000 1.716 30 H HN 0.709 nan 8.280 nan 0.000 0.646 31 E N 0.197 119.998 120.200 -0.665 0.000 2.158 31 E HA 0.424 4.776 4.350 0.004 0.000 0.271 31 E C -1.152 175.330 176.600 -0.197 0.000 0.911 31 E CA -0.984 55.204 56.400 -0.354 0.000 0.767 31 E CB 1.605 31.247 29.700 -0.095 0.000 1.120 31 E HN 0.390 nan 8.360 nan 0.000 0.405 32 T N 2.143 116.609 114.554 -0.148 0.000 2.928 32 T HA 0.242 4.594 4.350 0.004 0.000 0.296 32 T C -0.482 174.078 174.700 -0.234 0.000 1.000 32 T CA -0.701 61.292 62.100 -0.178 0.000 0.989 32 T CB 1.469 70.263 68.868 -0.123 0.000 1.005 32 T HN 0.365 nan 8.240 nan 0.000 0.442 33 V N 2.769 122.486 119.914 -0.329 0.000 2.408 33 V HA 0.221 4.343 4.120 0.004 0.000 0.267 33 V C 0.384 176.301 176.094 -0.295 0.000 1.047 33 V CA -0.795 61.345 62.300 -0.267 0.000 0.937 33 V CB 0.087 31.721 31.823 -0.315 0.000 0.999 33 V HN 1.039 nan 8.190 nan 0.000 0.472 34 C N 7.063 126.157 119.300 -0.343 0.000 2.285 34 C HA 0.615 5.077 4.460 0.004 0.000 0.335 34 C C 0.305 175.141 174.990 -0.257 0.000 1.267 34 C CA -0.746 58.029 59.018 -0.406 0.000 1.762 34 C CB -0.876 26.542 27.740 -0.537 0.000 2.365 34 C HN 0.703 nan 8.230 nan 0.000 0.527 35 I N 4.119 124.598 120.570 -0.152 0.000 2.433 35 I HA 0.435 4.608 4.170 0.004 0.000 0.292 35 I C -0.477 175.597 176.117 -0.072 0.000 1.001 35 I CA -0.552 60.660 61.300 -0.147 0.000 1.119 35 I CB 1.537 39.474 38.000 -0.105 0.000 1.289 35 I HN 0.416 nan 8.210 nan 0.000 0.438 36 L N 6.859 128.031 121.223 -0.086 0.000 2.313 36 L HA 0.446 4.788 4.340 0.004 0.000 0.283 36 L C -0.579 176.285 176.870 -0.010 0.000 1.013 36 L CA 0.013 54.835 54.840 -0.030 0.000 0.816 36 L CB 1.326 43.368 42.059 -0.027 0.000 1.236 36 L HN 0.622 nan 8.230 nan 0.000 0.419 37 N N 3.868 122.574 118.700 0.009 0.000 2.546 37 N HA 0.455 5.197 4.740 0.004 0.000 0.238 37 N C 0.228 175.752 175.510 0.023 0.000 0.984 37 N CA 0.179 53.243 53.050 0.023 0.000 0.935 37 N CB 1.413 39.917 38.487 0.029 0.000 1.122 37 N HN 0.867 nan 8.380 nan 0.000 0.510 38 A N 2.628 125.465 122.820 0.027 0.000 2.275 38 A HA 0.273 4.595 4.320 0.004 0.000 0.212 38 A C 1.035 178.632 177.584 0.022 0.000 1.201 38 A CA -0.040 52.011 52.037 0.023 0.000 0.843 38 A CB 0.043 19.059 19.000 0.027 0.000 0.873 38 A HN 0.624 nan 8.150 nan 0.000 0.492 39 G N -1.308 107.507 108.800 0.024 0.000 2.543 39 G HA2 0.383 4.346 3.960 0.004 0.000 0.290 39 G HA3 0.383 4.346 3.960 0.004 0.000 0.290 39 G C -0.197 174.711 174.900 0.014 0.000 1.310 39 G CA -0.125 44.987 45.100 0.019 0.000 1.025 39 G HN 0.070 nan 8.290 nan 0.000 0.502 40 D N -1.266 119.140 120.400 0.009 0.000 2.369 40 D HA 0.093 4.736 4.640 0.004 0.000 0.211 40 D C 0.504 176.806 176.300 0.004 0.000 1.077 40 D CA 0.313 54.317 54.000 0.007 0.000 0.842 40 D CB 0.766 41.569 40.800 0.006 0.000 0.947 40 D HN 0.524 nan 8.370 nan 0.000 0.509 41 E N 1.101 121.300 120.200 -0.002 0.000 2.195 41 E HA 0.157 4.509 4.350 0.004 0.000 0.271 41 E C -0.871 175.720 176.600 -0.015 0.000 0.923 41 E CA -0.764 55.627 56.400 -0.016 0.000 0.790 41 E CB 1.370 31.049 29.700 -0.036 0.000 1.155 41 E HN -0.248 nan 8.360 nan 0.000 0.402 42 D N 1.763 122.159 120.400 -0.006 0.000 2.472 42 D HA 0.160 4.802 4.640 0.004 0.000 0.237 42 D C -0.719 175.571 176.300 -0.016 0.000 1.141 42 D CA 0.418 54.439 54.000 0.035 0.000 0.875 42 D CB 1.096 41.977 40.800 0.135 0.000 1.192 42 D HN 0.453 nan 8.370 nan 0.000 0.450 43 A N 2.892 125.756 122.820 0.073 0.000 2.260 43 A HA 0.316 4.638 4.320 0.004 0.000 0.314 43 A C -0.748 176.995 177.584 0.265 0.000 1.257 43 A CA -0.662 51.420 52.037 0.075 0.000 0.871 43 A CB 0.265 19.311 19.000 0.077 0.000 1.166 43 A HN 0.460 nan 8.150 nan 0.000 0.522 44 H N 2.098 121.192 119.070 0.040 0.000 2.820 44 H HA 0.359 4.917 4.556 0.004 0.000 0.278 44 H C -0.166 175.194 175.328 0.054 0.000 1.142 44 H CA -0.557 55.516 56.048 0.041 0.000 1.346 44 H CB 0.348 30.132 29.762 0.037 0.000 1.438 44 H HN 0.279 nan 8.280 nan 0.000 0.473 45 V N 4.065 124.080 119.914 0.167 0.000 2.509 45 V HA 0.188 4.310 4.120 0.004 0.000 0.284 45 V C 0.500 176.669 176.094 0.125 0.000 1.047 45 V CA -0.502 61.875 62.300 0.129 0.000 0.952 45 V CB 1.284 33.166 31.823 0.098 0.000 0.988 45 V HN 0.715 nan 8.190 nan 0.000 0.469 46 E N 4.829 125.109 120.200 0.134 0.000 2.218 46 E HA 0.521 4.873 4.350 0.004 0.000 0.263 46 E C -1.216 175.486 176.600 0.169 0.000 0.879 46 E CA -0.461 56.024 56.400 0.142 0.000 0.762 46 E CB 2.407 32.180 29.700 0.122 0.000 1.166 46 E HN 0.532 nan 8.360 nan 0.000 0.415 47 I N 2.258 122.954 120.570 0.209 0.000 2.359 47 I HA 0.269 4.441 4.170 0.004 0.000 0.294 47 I C -0.023 176.271 176.117 0.295 0.000 0.987 47 I CA -0.459 60.982 61.300 0.236 0.000 1.225 47 I CB 1.712 39.825 38.000 0.190 0.000 1.366 47 I HN 0.331 nan 8.210 nan 0.000 0.466 48 T N 6.405 121.106 114.554 0.245 0.000 2.823 48 T HA 0.548 4.900 4.350 0.004 0.000 0.279 48 T C -0.163 174.608 174.700 0.119 0.000 0.998 48 T CA -0.442 61.753 62.100 0.158 0.000 0.994 48 T CB 1.544 70.462 68.868 0.084 0.000 0.960 48 T HN 0.187 nan 8.240 nan 0.000 0.448 49 I N 3.213 123.776 120.570 -0.013 0.000 2.404 49 I HA 0.407 4.579 4.170 0.004 0.000 0.293 49 I C -0.815 175.089 176.117 -0.354 0.000 0.992 49 I CA -0.911 60.318 61.300 -0.118 0.000 1.149 49 I CB 1.213 39.083 38.000 -0.216 0.000 1.315 49 I HN 0.630 nan 8.210 nan 0.000 0.446 50 Y N 5.471 125.618 120.300 -0.255 0.000 2.446 50 Y HA 0.567 5.119 4.550 0.003 0.000 0.338 50 Y C -0.403 175.255 175.900 -0.404 0.000 1.055 50 Y CA -0.446 57.541 58.100 -0.188 0.000 1.101 50 Y CB 1.675 40.106 38.460 -0.049 0.000 1.221 50 Y HN 0.346 nan 8.280 nan 0.000 0.460 51 Y N -1.176 119.258 120.300 0.224 0.000 2.633 51 Y HA 0.253 4.806 4.550 0.005 0.000 0.339 51 Y C 1.144 177.126 175.900 0.137 0.000 1.045 51 Y CA -0.800 57.401 58.100 0.168 0.000 1.098 51 Y CB 1.809 40.335 38.460 0.110 0.000 1.296 51 Y HN 0.549 nan 8.280 nan 0.000 0.494 52 S N -1.053 114.817 115.700 0.282 0.000 2.461 52 S HA -0.083 4.389 4.470 0.004 0.000 0.228 52 S C 0.373 175.058 174.600 0.142 0.000 1.005 52 S CA 1.396 59.697 58.200 0.168 0.000 0.942 52 S CB -0.207 63.069 63.200 0.127 0.000 0.776 52 S HN 0.790 nan 8.310 nan 0.000 0.514 53 D N 0.108 120.602 120.400 0.158 0.000 2.563 53 D HA 0.197 4.839 4.640 0.004 0.000 0.256 53 D C -0.108 176.236 176.300 0.073 0.000 1.400 53 D CA -0.417 53.639 54.000 0.095 0.000 0.800 53 D CB -0.230 40.609 40.800 0.065 0.000 1.145 53 D HN 0.652 nan 8.370 nan 0.000 0.501 54 K N -0.735 119.731 120.400 0.110 0.000 2.536 54 K HA 0.474 4.796 4.320 0.004 0.000 0.269 54 K C -0.527 176.149 176.600 0.127 0.000 0.965 54 K CA -0.892 55.435 56.287 0.066 0.000 0.860 54 K CB 1.740 34.215 32.500 -0.041 0.000 1.423 54 K HN -0.331 nan 8.250 nan 0.000 0.438 55 E N 2.112 122.359 120.200 0.078 0.000 2.459 55 E HA 0.067 4.419 4.350 0.004 0.000 0.264 55 E C -1.951 174.702 176.600 0.089 0.000 1.055 55 E CA -1.134 55.310 56.400 0.073 0.000 0.957 55 E CB -0.020 29.700 29.700 0.033 0.000 0.952 55 E HN 0.473 nan 8.360 nan 0.000 0.448 56 P HA 0.109 nan 4.420 nan 0.000 0.272 56 P C -0.541 176.727 177.300 -0.054 0.000 1.240 56 P CA -0.241 62.760 63.100 -0.165 0.000 0.791 56 P CB 0.645 31.928 31.700 -0.694 0.000 0.978 57 V N 0.276 120.193 119.914 0.006 0.000 2.588 57 V HA 0.840 4.962 4.120 0.004 0.000 0.304 57 V C 0.572 176.706 176.094 0.067 0.000 1.042 57 V CA 0.209 62.546 62.300 0.062 0.000 0.877 57 V CB 1.109 33.054 31.823 0.202 0.000 0.996 57 V HN 1.129 nan 8.190 nan 0.000 0.425 58 G N 4.947 113.701 108.800 -0.076 0.000 2.356 58 G HA2 0.349 4.311 3.960 0.004 0.000 0.288 58 G HA3 0.349 4.311 3.960 0.004 0.000 0.288 58 G C -3.368 171.470 174.900 -0.103 0.000 1.302 58 G CA -0.604 44.421 45.100 -0.124 0.000 0.887 58 G HN 0.621 nan 8.290 nan 0.000 0.521 59 P HA 0.501 nan 4.420 nan 0.000 0.280 59 P C -1.450 175.820 177.300 -0.050 0.000 1.244 59 P CA -0.183 62.923 63.100 0.011 0.000 0.784 59 P CB 0.571 32.297 31.700 0.043 0.000 0.913 60 Y N 1.723 122.044 120.300 0.035 0.000 2.425 60 Y HA 0.293 4.845 4.550 0.003 0.000 0.347 60 Y C 1.467 177.388 175.900 0.035 0.000 0.976 60 Y CA -0.122 57.999 58.100 0.035 0.000 1.190 60 Y CB 0.834 39.324 38.460 0.049 0.000 1.136 60 Y HN 0.116 nan 8.280 nan 0.000 0.517 61 R N 4.146 124.725 120.500 0.132 0.000 2.457 61 R HA 0.803 5.146 4.340 0.004 0.000 0.284 61 R C -1.253 175.089 176.300 0.071 0.000 1.024 61 R CA -0.933 55.217 56.100 0.083 0.000 1.025 61 R CB 1.107 31.425 30.300 0.029 0.000 1.063 61 R HN 0.677 nan 8.270 nan 0.000 0.493 62 L N -2.617 118.637 121.223 0.051 0.000 2.794 62 L HA 0.519 4.861 4.340 0.004 0.000 0.261 62 L C -1.077 175.813 176.870 0.033 0.000 0.989 62 L CA -0.767 54.093 54.840 0.033 0.000 0.900 62 L CB 2.155 44.237 42.059 0.039 0.000 1.473 62 L HN 0.373 nan 8.230 nan 0.000 0.414 63 T N 0.925 115.493 114.554 0.023 0.000 2.841 63 T HA 0.762 5.114 4.350 0.004 0.000 0.283 63 T C -0.953 173.783 174.700 0.060 0.000 1.000 63 T CA -0.537 61.598 62.100 0.059 0.000 0.977 63 T CB 1.971 70.851 68.868 0.020 0.000 0.979 63 T HN 0.551 nan 8.240 nan 0.000 0.446 64 V N 5.943 125.906 119.914 0.081 0.000 2.350 64 V HA 0.352 4.475 4.120 0.004 0.000 0.285 64 V C -2.327 173.804 176.094 0.062 0.000 1.014 64 V CA -2.125 60.207 62.300 0.054 0.000 0.831 64 V CB 1.222 33.069 31.823 0.039 0.000 1.000 64 V HN 0.673 nan 8.190 nan 0.000 0.433 65 P HA 0.193 nan 4.420 nan 0.000 0.272 65 P C -0.033 177.288 177.300 0.036 0.000 1.230 65 P CA -0.074 63.055 63.100 0.048 0.000 0.788 65 P CB 0.540 32.260 31.700 0.033 0.000 0.949 66 A N 3.175 126.015 122.820 0.032 0.000 2.598 66 A HA -0.122 4.200 4.320 0.004 0.000 0.239 66 A C 0.632 178.227 177.584 0.018 0.000 1.032 66 A CA 0.431 52.481 52.037 0.022 0.000 0.760 66 A CB -1.012 17.999 19.000 0.018 0.000 0.946 66 A HN 0.704 nan 8.150 nan 0.000 0.512 67 R N -0.130 120.380 120.500 0.016 0.000 3.525 67 R HA -0.165 4.178 4.340 0.004 0.000 0.276 67 R C -0.261 176.045 176.300 0.010 0.000 1.116 67 R CA 1.103 57.211 56.100 0.013 0.000 0.745 67 R CB -1.378 28.928 30.300 0.010 0.000 1.185 67 R HN 0.721 nan 8.270 nan 0.000 0.454 68 R N -0.724 119.783 120.500 0.012 0.000 2.867 68 R HA 0.519 4.861 4.340 0.004 0.000 0.268 68 R C 0.112 176.418 176.300 0.010 0.000 1.014 68 R CA -0.735 55.369 56.100 0.008 0.000 0.946 68 R CB 1.639 31.944 30.300 0.008 0.000 1.208 68 R HN 0.043 nan 8.270 nan 0.000 0.477 69 T N -0.181 114.378 114.554 0.009 0.000 2.950 69 T HA 0.593 4.945 4.350 0.004 0.000 0.288 69 T C -1.081 173.637 174.700 0.030 0.000 1.035 69 T CA -0.572 61.543 62.100 0.026 0.000 1.028 69 T CB 1.161 70.053 68.868 0.041 0.000 1.109 69 T HN 0.460 nan 8.240 nan 0.000 0.514 70 K N 1.424 121.869 120.400 0.075 0.000 2.543 70 K HA 0.311 4.633 4.320 0.004 0.000 0.255 70 K C -1.401 175.323 176.600 0.207 0.000 0.934 70 K CA -0.653 55.680 56.287 0.077 0.000 0.810 70 K CB 1.135 33.651 32.500 0.028 0.000 1.315 70 K HN 0.808 nan 8.250 nan 0.000 0.433 71 H N 1.929 120.959 119.070 -0.067 0.000 2.517 71 H HA 0.328 4.886 4.556 0.004 0.000 0.317 71 H C -0.742 174.529 175.328 -0.095 0.000 1.080 71 H CA -1.095 54.902 56.048 -0.084 0.000 1.301 71 H CB 1.747 31.468 29.762 -0.067 0.000 1.425 71 H HN 0.076 nan 8.280 nan 0.000 0.471 72 V N 5.269 125.147 119.914 -0.060 0.000 2.357 72 V HA 0.220 4.342 4.120 0.004 0.000 0.284 72 V C 0.272 176.248 176.094 -0.197 0.000 1.018 72 V CA -0.733 61.488 62.300 -0.131 0.000 0.841 72 V CB 1.256 32.958 31.823 -0.202 0.000 0.991 72 V HN 0.732 nan 8.190 nan 0.000 0.437 73 R N 3.261 123.716 120.500 -0.076 0.000 2.265 73 R HA 0.326 4.668 4.340 0.004 0.000 0.314 73 R C 0.456 176.778 176.300 0.037 0.000 1.053 73 R CA -0.368 55.759 56.100 0.046 0.000 0.931 73 R CB 0.705 31.087 30.300 0.137 0.000 1.024 73 R HN 0.610 nan 8.270 nan 0.000 0.457 74 F N 1.490 121.572 119.950 0.220 0.000 2.161 74 F HA -0.287 4.243 4.527 0.005 0.000 0.300 74 F C 2.301 178.168 175.800 0.111 0.000 1.089 74 F CA 1.496 59.580 58.000 0.141 0.000 1.282 74 F CB -0.409 38.711 39.000 0.200 0.000 1.010 74 F HN 0.666 nan 8.300 nan 0.000 0.485 75 N N 0.141 119.090 118.700 0.415 0.000 2.272 75 N HA -0.182 4.560 4.740 0.004 0.000 0.185 75 N C 0.877 176.432 175.510 0.075 0.000 1.014 75 N CA 1.328 54.431 53.050 0.088 0.000 0.870 75 N CB -0.102 38.220 38.487 -0.275 0.000 0.975 75 N HN 0.195 nan 8.380 nan 0.000 0.433 76 D N 0.249 120.686 120.400 0.061 0.000 2.347 76 D HA 0.034 4.677 4.640 0.004 0.000 0.213 76 D C -0.014 176.319 176.300 0.055 0.000 0.985 76 D CA 0.084 54.110 54.000 0.044 0.000 0.879 76 D CB 0.077 40.890 40.800 0.022 0.000 0.919 76 D HN 0.151 nan 8.370 nan 0.000 0.526 77 L N 2.104 123.355 121.223 0.047 0.000 2.410 77 L HA 0.154 4.496 4.340 0.004 0.000 0.273 77 L C 1.420 178.394 176.870 0.173 0.000 1.152 77 L CA 0.460 55.337 54.840 0.062 0.000 0.855 77 L CB 0.277 42.222 42.059 -0.191 0.000 1.129 77 L HN 0.146 nan 8.230 nan 0.000 0.463 78 N N 0.011 118.868 118.700 0.261 0.000 1.941 78 N HA 0.029 4.771 4.740 0.004 0.000 0.229 78 N C -0.550 175.053 175.510 0.156 0.000 1.397 78 N CA -0.299 52.875 53.050 0.207 0.000 0.824 78 N CB 0.951 39.504 38.487 0.110 0.000 1.083 78 N HN 0.451 nan 8.380 nan 0.000 0.488 79 D N 2.590 123.076 120.400 0.143 0.000 2.440 79 D HA 0.309 4.951 4.640 0.004 0.000 0.239 79 D C -1.721 174.394 176.300 -0.309 0.000 1.084 79 D CA -1.997 51.983 54.000 -0.032 0.000 0.843 79 D CB 2.253 43.050 40.800 -0.004 0.000 1.097 79 D HN -0.027 nan 8.370 nan 0.000 0.531 80 P HA 0.185 nan 4.420 nan 0.000 0.231 80 P C -0.431 176.784 177.300 -0.143 0.000 1.168 80 P CA 0.208 63.133 63.100 -0.292 0.000 0.779 80 P CB 0.595 32.110 31.700 -0.308 0.000 0.844 81 A N -0.844 121.942 122.820 -0.057 0.000 2.594 81 A HA 0.604 4.926 4.320 0.004 0.000 0.296 81 A C -3.225 174.489 177.584 0.215 0.000 1.056 81 A CA -1.313 50.764 52.037 0.066 0.000 0.693 81 A CB 0.431 19.448 19.000 0.029 0.000 1.278 81 A HN -0.242 nan 8.150 nan 0.000 0.408 82 P HA 0.434 nan 4.420 nan 0.000 0.272 82 P C -0.629 176.743 177.300 0.121 0.000 1.223 82 P CA -0.046 63.139 63.100 0.140 0.000 0.784 82 P CB 0.374 32.127 31.700 0.089 0.000 0.923 83 I N 3.802 124.413 120.570 0.068 0.000 2.371 83 I HA 0.198 4.370 4.170 0.004 0.000 0.290 83 I C -1.671 174.492 176.117 0.077 0.000 1.028 83 I CA -2.160 59.137 61.300 -0.005 0.000 1.345 83 I CB 0.512 38.316 38.000 -0.327 0.000 1.407 83 I HN 0.221 nan 8.210 nan 0.000 0.501 84 P HA 0.036 nan 4.420 nan 0.000 0.266 84 P C -0.590 176.809 177.300 0.165 0.000 1.195 84 P CA 0.297 63.454 63.100 0.096 0.000 0.768 84 P CB 0.420 32.127 31.700 0.011 0.000 0.838 85 H N 0.301 119.315 119.070 -0.093 0.000 2.509 85 H HA 0.034 4.592 4.556 0.003 0.000 0.359 85 H C 0.467 175.707 175.328 -0.147 0.000 1.253 85 H CA -0.463 55.497 56.048 -0.147 0.000 1.373 85 H CB 0.412 30.027 29.762 -0.244 0.000 1.555 85 H HN 0.457 nan 8.280 nan 0.000 0.586 86 D N 0.407 120.697 120.400 -0.183 0.000 2.751 86 D HA -0.158 4.484 4.640 0.004 0.000 0.233 86 D C -1.044 175.315 176.300 0.099 0.000 1.149 86 D CA 1.028 54.965 54.000 -0.106 0.000 0.682 86 D CB -0.997 39.851 40.800 0.081 0.000 1.068 86 D HN 0.475 nan 8.370 nan 0.000 0.429 87 T N 0.874 115.468 114.554 0.067 0.000 2.881 87 T HA 0.311 4.663 4.350 0.004 0.000 0.290 87 T C -0.714 174.239 174.700 0.421 0.000 1.000 87 T CA -0.939 61.322 62.100 0.269 0.000 0.978 87 T CB 1.638 70.658 68.868 0.253 0.000 0.997 87 T HN -0.074 nan 8.240 nan 0.000 0.443 88 D N 3.003 123.634 120.400 0.386 0.000 2.350 88 D HA 0.500 5.142 4.640 0.004 0.000 0.249 88 D C -0.092 176.364 176.300 0.260 0.000 1.119 88 D CA 0.226 54.377 54.000 0.252 0.000 0.886 88 D CB 0.590 41.474 40.800 0.140 0.000 1.195 88 D HN 0.483 nan 8.370 nan 0.000 0.437 89 F N -0.459 119.469 119.950 -0.037 0.000 2.754 89 F HA 0.834 5.363 4.527 0.002 0.000 0.320 89 F C -1.425 174.242 175.800 -0.222 0.000 1.156 89 F CA -1.298 56.564 58.000 -0.231 0.000 0.950 89 F CB 1.017 39.729 39.000 -0.480 0.000 1.388 89 F HN 0.315 nan 8.300 nan 0.000 0.485 90 A N 0.536 123.322 122.820 -0.057 0.000 2.556 90 A HA 0.881 5.203 4.320 0.004 0.000 0.294 90 A C -1.212 176.449 177.584 0.128 0.000 1.091 90 A CA -0.206 51.776 52.037 -0.090 0.000 0.704 90 A CB 1.410 20.361 19.000 -0.081 0.000 1.300 90 A HN 1.597 nan 8.150 nan 0.000 0.406 91 S N -0.597 115.173 115.700 0.117 0.000 2.595 91 S HA 0.797 5.269 4.470 0.004 0.000 0.281 91 S C -1.154 173.590 174.600 0.241 0.000 1.117 91 S CA -0.697 57.664 58.200 0.268 0.000 0.873 91 S CB 1.491 64.892 63.200 0.335 0.000 1.108 91 S HN 1.142 nan 8.310 nan 0.000 0.477 92 V N 1.913 122.016 119.914 0.315 0.000 2.448 92 V HA 0.516 4.638 4.120 0.004 0.000 0.295 92 V C -0.868 175.377 176.094 0.253 0.000 1.025 92 V CA -0.611 61.841 62.300 0.254 0.000 0.859 92 V CB 1.245 33.233 31.823 0.275 0.000 0.988 92 V HN 0.872 nan 8.190 nan 0.000 0.431 93 I N 4.946 125.662 120.570 0.243 0.000 2.354 93 I HA 0.448 4.620 4.170 0.004 0.000 0.286 93 I C 0.009 176.270 176.117 0.240 0.000 1.007 93 I CA -0.070 61.367 61.300 0.228 0.000 1.167 93 I CB 1.299 39.423 38.000 0.206 0.000 1.320 93 I HN 0.576 nan 8.210 nan 0.000 0.458 94 Q N 4.029 123.944 119.800 0.192 0.000 2.306 94 Q HA 0.723 5.065 4.340 0.004 0.000 0.265 94 Q C -0.779 175.312 176.000 0.152 0.000 1.022 94 Q CA -0.739 55.162 55.803 0.164 0.000 0.853 94 Q CB 2.748 31.566 28.738 0.133 0.000 1.327 94 Q HN 0.631 nan 8.270 nan 0.000 0.449 95 S N 0.216 115.999 115.700 0.138 0.000 2.564 95 S HA 0.229 4.701 4.470 0.004 0.000 0.274 95 S C 0.241 174.890 174.600 0.082 0.000 1.124 95 S CA -0.687 57.585 58.200 0.120 0.000 0.869 95 S CB 0.906 64.189 63.200 0.137 0.000 1.105 95 S HN 0.823 nan 8.310 nan 0.000 0.472 96 N N 1.732 120.464 118.700 0.053 0.000 2.331 96 N HA -0.063 4.679 4.740 0.004 0.000 0.180 96 N C 0.700 176.211 175.510 0.003 0.000 1.019 96 N CA 1.576 54.633 53.050 0.011 0.000 0.881 96 N CB -0.776 37.684 38.487 -0.046 0.000 0.972 96 N HN 0.567 nan 8.380 nan 0.000 0.435 97 V N -4.077 115.844 119.914 0.012 0.000 2.960 97 V HA 0.650 4.772 4.120 0.004 0.000 0.315 97 V C -2.954 173.176 176.094 0.060 0.000 1.087 97 V CA -2.820 59.491 62.300 0.019 0.000 0.982 97 V CB 1.557 33.379 31.823 -0.002 0.000 1.039 97 V HN -0.239 nan 8.190 nan 0.000 0.437 98 P HA 0.379 nan 4.420 nan 0.000 0.265 98 P C -0.477 176.909 177.300 0.142 0.000 1.193 98 P CA 0.397 63.565 63.100 0.113 0.000 0.765 98 P CB 0.190 31.941 31.700 0.085 0.000 0.823 99 I N -0.894 119.820 120.570 0.240 0.000 3.074 99 I HA 0.656 4.828 4.170 0.004 0.000 0.310 99 I C -1.130 175.150 176.117 0.272 0.000 1.153 99 I CA -1.532 59.879 61.300 0.184 0.000 0.993 99 I CB 2.307 40.371 38.000 0.107 0.000 1.237 99 I HN -0.121 nan 8.210 nan 0.000 0.443 100 V N 3.482 123.408 119.914 0.020 0.000 2.417 100 V HA 0.498 4.620 4.120 0.004 0.000 0.291 100 V C -0.126 175.586 176.094 -0.636 0.000 1.024 100 V CA -0.605 61.579 62.300 -0.194 0.000 0.861 100 V CB 1.589 33.374 31.823 -0.063 0.000 0.985 100 V HN 0.520 nan 8.190 nan 0.000 0.436 101 V N 5.141 124.167 119.914 -1.479 0.000 2.495 101 V HA 0.550 4.672 4.120 0.004 0.000 0.298 101 V C -0.265 175.372 176.094 -0.761 0.000 1.031 101 V CA -0.412 61.230 62.300 -1.098 0.000 0.871 101 V CB 1.694 32.751 31.823 -1.276 0.000 0.988 101 V HN 0.964 nan 8.190 nan 0.000 0.432 102 Q N 2.823 122.387 119.800 -0.394 0.000 2.451 102 Q HA 0.480 4.822 4.340 0.004 0.000 0.281 102 Q C -1.553 174.382 176.000 -0.108 0.000 1.099 102 Q CA -0.759 54.921 55.803 -0.206 0.000 0.806 102 Q CB 2.351 30.988 28.738 -0.169 0.000 1.419 102 Q HN 0.906 nan 8.270 nan 0.000 0.427 103 H N 1.967 120.960 119.070 -0.128 0.000 2.646 103 H HA 0.465 5.023 4.556 0.003 0.000 0.328 103 H C -1.442 173.841 175.328 -0.076 0.000 0.998 103 H CA -0.247 55.752 56.048 -0.082 0.000 1.225 103 H CB 1.254 31.006 29.762 -0.016 0.000 1.457 103 H HN 0.825 nan 8.280 nan 0.000 0.505 104 T N 0.000 114.339 114.554 -0.358 0.000 3.816 104 T HA 0.000 4.352 4.350 0.004 0.000 0.228 104 T CA 0.000 61.916 62.100 -0.307 0.000 1.349 104 T CB 0.000 68.768 68.868 -0.166 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658