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 3ep0_1_B DATA FIRST_RESID 17 DATA SEQUENCE VQKLSSLVLP AEVIIAQSSI PGEGLGIFSK TWIKAGTEMG PFTGRVIAPX DATA SEQUENCE XXXXXXXXXL MWEVFNEDGT VRYFIDAXXX XXXSWMTYIK CARNEQEQNL DATA SEQUENCE EVVQIGTSIF YKAIEMIPPD QELLVWYGN 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.110 176.094 0.026 0.000 1.182 17 V CA 0.000 62.309 62.300 0.015 0.000 1.235 17 V CB 0.000 31.827 31.823 0.007 0.000 1.184 18 Q N 2.640 122.465 119.800 0.042 0.000 2.364 18 Q HA 0.646 4.987 4.340 0.002 0.000 0.267 18 Q C -0.018 176.027 176.000 0.074 0.000 0.999 18 Q CA 0.617 56.454 55.803 0.056 0.000 0.886 18 Q CB 0.506 29.283 28.738 0.065 0.000 1.243 18 Q HN 0.915 nan 8.270 nan 0.000 0.415 19 K N 1.586 122.035 120.400 0.083 0.000 2.502 19 K HA 0.559 4.880 4.320 0.002 0.000 0.254 19 K C -1.023 175.664 176.600 0.146 0.000 0.947 19 K CA -0.341 56.017 56.287 0.118 0.000 0.834 19 K CB 1.538 34.097 32.500 0.097 0.000 1.112 19 K HN 0.663 nan 8.250 nan 0.000 0.427 20 L N 1.815 123.159 121.223 0.202 0.000 2.275 20 L HA 0.348 4.689 4.340 0.002 0.000 0.288 20 L C 0.402 177.455 176.870 0.305 0.000 1.046 20 L CA -0.640 54.337 54.840 0.230 0.000 0.805 20 L CB 1.657 43.879 42.059 0.270 0.000 1.193 20 L HN 0.535 nan 8.230 nan 0.000 0.426 21 S N 0.502 116.358 115.700 0.261 0.000 2.584 21 S HA 0.127 4.598 4.470 0.002 0.000 0.273 21 S C 1.128 175.995 174.600 0.445 0.000 1.311 21 S CA -0.371 57.987 58.200 0.264 0.000 1.034 21 S CB 1.155 64.460 63.200 0.174 0.000 0.939 21 S HN 0.755 nan 8.310 nan 0.000 0.513 22 S N 4.268 120.116 115.700 0.245 0.000 2.558 22 S HA 0.127 4.598 4.470 0.002 0.000 0.217 22 S C 1.641 176.352 174.600 0.186 0.000 0.975 22 S CA -0.063 58.201 58.200 0.108 0.000 0.912 22 S CB -0.313 62.735 63.200 -0.254 0.000 0.776 22 S HN 0.685 nan 8.310 nan 0.000 0.526 23 L N 0.599 121.943 121.223 0.201 0.000 2.027 23 L HA 0.209 4.550 4.340 0.002 0.000 0.206 23 L C 1.003 178.000 176.870 0.212 0.000 1.074 23 L CA 0.937 55.865 54.840 0.147 0.000 0.745 23 L CB -0.064 42.049 42.059 0.091 0.000 0.898 23 L HN 0.377 nan 8.230 nan 0.000 0.433 24 V N -0.022 120.026 119.914 0.223 0.000 2.789 24 V HA 0.290 4.411 4.120 0.002 0.000 0.311 24 V C -0.552 175.479 176.094 -0.105 0.000 1.073 24 V CA -1.103 61.259 62.300 0.102 0.000 0.921 24 V CB 2.198 34.036 31.823 0.025 0.000 1.009 24 V HN 0.022 nan 8.190 nan 0.000 0.426 25 L N 9.365 130.434 121.223 -0.256 0.000 2.660 25 L HA 0.318 4.659 4.340 0.002 0.000 0.272 25 L C -2.042 174.489 176.870 -0.565 0.000 1.194 25 L CA -0.060 54.369 54.840 -0.685 0.000 0.945 25 L CB 0.283 42.130 42.059 -0.353 0.000 1.212 25 L HN 0.553 nan 8.230 nan 0.000 0.490 26 P HA 0.068 nan 4.420 nan 0.000 0.269 26 P C 0.163 177.291 177.300 -0.286 0.000 1.209 26 P CA 0.133 62.980 63.100 -0.421 0.000 0.776 26 P CB 0.802 32.234 31.700 -0.446 0.000 0.876 27 A N 2.619 125.341 122.820 -0.163 0.000 1.986 27 A HA -0.242 4.079 4.320 0.002 0.000 0.220 27 A C 1.755 179.283 177.584 -0.093 0.000 1.171 27 A CA 1.749 53.722 52.037 -0.106 0.000 0.640 27 A CB -1.046 17.917 19.000 -0.061 0.000 0.811 27 A HN 0.579 nan 8.150 nan 0.000 0.451 28 E N -0.928 119.214 120.200 -0.096 0.000 2.409 28 E HA 0.072 4.423 4.350 0.002 0.000 0.198 28 E C 0.550 177.111 176.600 -0.064 0.000 1.024 28 E CA 0.852 57.220 56.400 -0.054 0.000 0.861 28 E CB -0.097 29.590 29.700 -0.020 0.000 0.788 28 E HN 0.660 nan 8.360 nan 0.000 0.521 29 V N -1.416 118.420 119.914 -0.131 0.000 3.040 29 V HA 0.668 4.789 4.120 0.002 0.000 0.312 29 V C -0.412 175.626 176.094 -0.093 0.000 1.115 29 V CA -1.425 60.819 62.300 -0.094 0.000 0.998 29 V CB 1.830 33.575 31.823 -0.129 0.000 1.042 29 V HN 0.055 nan 8.190 nan 0.000 0.433 30 I N -0.087 120.480 120.570 -0.004 0.000 3.239 30 I HA 0.773 4.944 4.170 0.002 0.000 0.314 30 I C -0.783 175.381 176.117 0.078 0.000 1.126 30 I CA -1.190 60.109 61.300 -0.002 0.000 0.973 30 I CB 2.136 40.130 38.000 -0.010 0.000 1.252 30 I HN 0.597 nan 8.210 nan 0.000 0.463 31 I N 2.235 122.823 120.570 0.030 0.000 2.378 31 I HA 0.835 5.006 4.170 0.002 0.000 0.291 31 I C 0.091 176.256 176.117 0.080 0.000 0.992 31 I CA -0.309 61.035 61.300 0.074 0.000 1.154 31 I CB 1.466 39.403 38.000 -0.106 0.000 1.315 31 I HN 0.946 nan 8.210 nan 0.000 0.448 32 A N 4.472 127.402 122.820 0.182 0.000 2.535 32 A HA 0.638 4.959 4.320 0.002 0.000 0.296 32 A C -1.096 176.577 177.584 0.148 0.000 1.248 32 A CA -0.621 51.427 52.037 0.018 0.000 0.686 32 A CB 1.031 19.843 19.000 -0.312 0.000 1.315 32 A HN 0.497 nan 8.150 nan 0.000 0.460 33 Q N 0.914 120.736 119.800 0.037 0.000 2.244 33 Q HA 0.349 4.690 4.340 0.002 0.000 0.278 33 Q C 0.324 176.495 176.000 0.285 0.000 1.093 33 Q CA 0.764 56.637 55.803 0.118 0.000 0.916 33 Q CB 0.394 29.156 28.738 0.039 0.000 1.159 33 Q HN 0.804 nan 8.270 nan 0.000 0.384 34 S N 2.477 118.363 115.700 0.309 0.000 2.537 34 S HA 0.026 4.497 4.470 0.002 0.000 0.286 34 S C 1.049 175.796 174.600 0.245 0.000 1.299 34 S CA 0.252 58.639 58.200 0.310 0.000 1.067 34 S CB 0.318 63.621 63.200 0.172 0.000 0.864 34 S HN 0.798 nan 8.310 nan 0.000 0.494 35 S N 4.872 120.731 115.700 0.265 0.000 2.515 35 S HA -0.015 4.456 4.470 0.002 0.000 0.231 35 S C 0.909 175.559 174.600 0.083 0.000 0.987 35 S CA 0.263 58.565 58.200 0.171 0.000 0.936 35 S CB -0.901 62.406 63.200 0.178 0.000 0.766 35 S HN 0.800 nan 8.310 nan 0.000 0.528 36 I N -1.339 119.267 120.570 0.060 0.000 2.519 36 I HA 0.412 4.583 4.170 0.002 0.000 0.287 36 I C -1.906 174.231 176.117 0.034 0.000 1.047 36 I CA -2.320 58.997 61.300 0.030 0.000 1.381 36 I CB 0.810 38.815 38.000 0.009 0.000 1.417 36 I HN -0.181 nan 8.210 nan 0.000 0.540 37 P HA -0.058 nan 4.420 nan 0.000 0.218 37 P C 1.519 178.831 177.300 0.020 0.000 1.148 37 P CA 1.465 64.576 63.100 0.019 0.000 0.822 37 P CB 0.058 31.763 31.700 0.009 0.000 0.784 38 G N -0.605 108.204 108.800 0.016 0.000 2.575 38 G HA2 -0.061 3.900 3.960 0.002 0.000 0.215 38 G HA3 -0.061 3.900 3.960 0.002 0.000 0.215 38 G C 0.804 175.719 174.900 0.024 0.000 1.262 38 G CA 1.080 46.188 45.100 0.015 0.000 0.807 38 G HN 0.493 nan 8.290 nan 0.000 0.567 39 E N -0.519 119.701 120.200 0.033 0.000 2.254 39 E HA 0.585 4.936 4.350 0.002 0.000 0.261 39 E C 1.242 177.881 176.600 0.066 0.000 1.051 39 E CA 0.033 56.458 56.400 0.042 0.000 0.902 39 E CB 0.532 30.256 29.700 0.040 0.000 1.168 39 E HN 0.379 nan 8.360 nan 0.000 0.423 40 G N -0.386 108.459 108.800 0.074 0.000 2.607 40 G HA2 0.221 4.182 3.960 0.002 0.000 0.215 40 G HA3 0.221 4.182 3.960 0.002 0.000 0.215 40 G C 0.719 175.703 174.900 0.139 0.000 1.275 40 G CA 0.451 45.607 45.100 0.093 0.000 0.842 40 G HN 0.492 nan 8.290 nan 0.000 0.555 41 L N 0.339 121.671 121.223 0.181 0.000 2.421 41 L HA 0.682 5.023 4.340 0.002 0.000 0.263 41 L C 0.646 177.692 176.870 0.293 0.000 1.122 41 L CA -0.266 54.731 54.840 0.262 0.000 0.804 41 L CB 1.635 43.902 42.059 0.346 0.000 1.150 41 L HN 0.398 nan 8.230 nan 0.000 0.457 42 G N 0.758 109.764 108.800 0.343 0.000 2.682 42 G HA2 0.568 4.529 3.960 0.002 0.000 0.290 42 G HA3 0.568 4.529 3.960 0.002 0.000 0.290 42 G C -1.522 173.543 174.900 0.275 0.000 1.425 42 G CA -0.567 44.690 45.100 0.262 0.000 0.807 42 G HN 0.228 nan 8.290 nan 0.000 0.482 43 I N 0.547 121.189 120.570 0.121 0.000 2.359 43 I HA 0.471 4.642 4.170 0.002 0.000 0.294 43 I C -0.912 175.155 176.117 -0.084 0.000 0.987 43 I CA -0.367 61.030 61.300 0.161 0.000 1.225 43 I CB 1.089 39.256 38.000 0.279 0.000 1.366 43 I HN 0.256 nan 8.210 nan 0.000 0.466 44 F N 3.060 123.049 119.950 0.066 0.000 2.508 44 F HA 0.283 4.810 4.527 0.000 0.000 0.325 44 F C 0.790 176.592 175.800 0.002 0.000 1.090 44 F CA -0.835 57.181 58.000 0.027 0.000 0.945 44 F CB 1.885 40.886 39.000 0.002 0.000 1.156 44 F HN 0.435 nan 8.300 nan 0.000 0.463 45 S N 1.919 117.695 115.700 0.126 0.000 2.549 45 S HA 0.124 4.595 4.470 0.002 0.000 0.286 45 S C 0.652 175.273 174.600 0.035 0.000 1.314 45 S CA -0.580 57.648 58.200 0.048 0.000 1.062 45 S CB 1.395 64.587 63.200 -0.013 0.000 0.865 45 S HN 0.885 nan 8.310 nan 0.000 0.498 46 K N 1.425 121.827 120.400 0.002 0.000 2.214 46 K HA 0.041 4.362 4.320 0.002 0.000 0.201 46 K C 1.035 177.612 176.600 -0.038 0.000 1.049 46 K CA 1.081 57.357 56.287 -0.018 0.000 0.978 46 K CB -0.017 32.470 32.500 -0.022 0.000 0.842 46 K HN 0.907 nan 8.250 nan 0.000 0.474 47 T N -2.975 111.567 114.554 -0.020 0.000 2.870 47 T HA 0.269 4.620 4.350 0.002 0.000 0.277 47 T C -0.459 174.234 174.700 -0.012 0.000 1.000 47 T CA -0.893 61.213 62.100 0.010 0.000 0.982 47 T CB 0.437 69.351 68.868 0.076 0.000 1.249 47 T HN 0.135 nan 8.240 nan 0.000 0.589 48 W N 0.425 121.740 121.300 0.024 0.000 2.251 48 W HA 0.493 5.155 4.660 0.002 0.000 0.327 48 W C -0.156 176.381 176.519 0.030 0.000 1.361 48 W CA -0.500 56.862 57.345 0.028 0.000 1.234 48 W CB 0.206 29.679 29.460 0.022 0.000 1.212 48 W HN 0.429 nan 8.180 nan 0.000 0.557 49 I N 4.348 125.084 120.570 0.277 0.000 2.382 49 I HA 0.156 4.327 4.170 0.002 0.000 0.286 49 I C 0.262 176.509 176.117 0.216 0.000 1.002 49 I CA -1.136 60.283 61.300 0.199 0.000 1.135 49 I CB 1.107 39.187 38.000 0.134 0.000 1.288 49 I HN 0.253 nan 8.210 nan 0.000 0.448 50 K N 4.909 125.410 120.400 0.169 0.000 2.382 50 K HA 0.446 4.767 4.320 0.002 0.000 0.275 50 K C 0.212 176.876 176.600 0.108 0.000 1.009 50 K CA -0.372 55.992 56.287 0.128 0.000 0.970 50 K CB 0.881 33.428 32.500 0.078 0.000 0.934 50 K HN 0.727 nan 8.250 nan 0.000 0.479 51 A N 2.495 125.371 122.820 0.093 0.000 2.561 51 A HA 0.304 4.625 4.320 0.002 0.000 0.234 51 A C 1.205 178.823 177.584 0.057 0.000 1.055 51 A CA 0.943 53.023 52.037 0.072 0.000 0.756 51 A CB -0.553 18.482 19.000 0.058 0.000 0.986 51 A HN 1.079 nan 8.150 nan 0.000 0.505 52 G N 1.323 110.155 108.800 0.054 0.000 2.258 52 G HA2 -0.225 3.736 3.960 0.002 0.000 0.233 52 G HA3 -0.225 3.736 3.960 0.002 0.000 0.233 52 G C 0.584 175.517 174.900 0.055 0.000 1.006 52 G CA 0.431 45.556 45.100 0.042 0.000 0.620 52 G HN 1.373 nan 8.290 nan 0.000 0.511 53 T N 2.138 116.738 114.554 0.076 0.000 2.905 53 T HA 0.392 4.743 4.350 0.002 0.000 0.299 53 T C 0.181 174.954 174.700 0.121 0.000 1.024 53 T CA 0.895 63.053 62.100 0.098 0.000 1.151 53 T CB 0.914 69.852 68.868 0.117 0.000 0.987 53 T HN 0.491 nan 8.240 nan 0.000 0.535 54 E N 2.772 123.050 120.200 0.130 0.000 2.183 54 E HA 0.516 4.867 4.350 0.002 0.000 0.271 54 E C -0.118 176.648 176.600 0.276 0.000 0.919 54 E CA -0.680 55.827 56.400 0.179 0.000 0.781 54 E CB 1.356 31.104 29.700 0.080 0.000 1.140 54 E HN 0.592 nan 8.360 nan 0.000 0.402 55 M N 0.785 120.588 119.600 0.338 0.000 2.395 55 M HA 0.864 5.345 4.480 0.002 0.000 0.307 55 M C -0.027 176.354 176.300 0.136 0.000 1.091 55 M CA -0.708 54.773 55.300 0.302 0.000 0.919 55 M CB 2.140 34.938 32.600 0.331 0.000 1.662 55 M HN 0.662 nan 8.290 nan 0.000 0.440 56 G N 2.014 110.806 108.800 -0.014 0.000 2.339 56 G HA2 0.251 4.212 3.960 0.002 0.000 0.275 56 G HA3 0.251 4.212 3.960 0.002 0.000 0.275 56 G C -3.561 171.080 174.900 -0.432 0.000 1.323 56 G CA -0.905 43.872 45.100 -0.539 0.000 0.927 56 G HN 0.560 nan 8.290 nan 0.000 0.486 57 P HA 0.348 nan 4.420 nan 0.000 0.271 57 P C -0.717 176.254 177.300 -0.548 0.000 1.216 57 P CA -0.086 62.400 63.100 -1.024 0.000 0.776 57 P CB 0.702 32.081 31.700 -0.536 0.000 0.881 58 F N 2.850 122.418 119.950 -0.636 0.000 2.502 58 F HA 0.139 4.667 4.527 0.002 0.000 0.371 58 F C 0.332 175.990 175.800 -0.237 0.000 1.083 58 F CA 0.823 58.563 58.000 -0.433 0.000 1.174 58 F CB 0.195 38.955 39.000 -0.399 0.000 1.096 58 F HN 0.164 nan 8.300 nan 0.000 0.545 59 T N 4.181 118.419 114.554 -0.527 0.000 2.945 59 T HA 0.831 5.182 4.350 0.002 0.000 0.286 59 T C 0.090 174.589 174.700 -0.335 0.000 1.025 59 T CA -0.069 61.845 62.100 -0.310 0.000 1.039 59 T CB 1.502 70.224 68.868 -0.243 0.000 1.068 59 T HN 0.968 nan 8.240 nan 0.000 0.497 60 G N -0.139 108.576 108.800 -0.143 0.000 2.321 60 G HA2 0.537 4.498 3.960 0.002 0.000 0.296 60 G HA3 0.537 4.498 3.960 0.002 0.000 0.296 60 G C -1.228 173.651 174.900 -0.034 0.000 1.287 60 G CA -0.512 44.533 45.100 -0.091 0.000 0.846 60 G HN 0.787 nan 8.290 nan 0.000 0.508 61 R N -0.684 119.806 120.500 -0.016 0.000 2.357 61 R HA 0.736 5.077 4.340 0.002 0.000 0.296 61 R C 0.158 176.456 176.300 -0.003 0.000 1.052 61 R CA -0.214 55.872 56.100 -0.023 0.000 0.988 61 R CB 0.908 31.193 30.300 -0.025 0.000 1.025 61 R HN 1.276 nan 8.270 nan 0.000 0.469 62 V N 4.536 124.406 119.914 -0.073 0.000 2.439 62 V HA 0.242 4.363 4.120 0.002 0.000 0.271 62 V C 0.100 176.162 176.094 -0.053 0.000 1.040 62 V CA -0.390 61.821 62.300 -0.148 0.000 1.002 62 V CB 0.779 32.330 31.823 -0.453 0.000 1.000 62 V HN 0.689 nan 8.190 nan 0.000 0.477 63 I N 4.540 125.158 120.570 0.080 0.000 2.339 63 I HA 0.504 4.675 4.170 0.002 0.000 0.290 63 I C 0.668 176.912 176.117 0.211 0.000 0.994 63 I CA -0.628 60.743 61.300 0.118 0.000 1.191 63 I CB 1.284 39.358 38.000 0.124 0.000 1.343 63 I HN 0.639 nan 8.210 nan 0.000 0.458 64 A N 9.310 132.212 122.820 0.136 0.000 2.462 64 A HA 0.564 4.885 4.320 0.002 0.000 0.243 64 A C -1.902 175.815 177.584 0.223 0.000 1.076 64 A CA -0.541 51.592 52.037 0.161 0.000 0.773 64 A CB -0.587 nan 19.000 nan 0.000 1.010 64 A HN 0.598 nan 8.150 nan 0.000 0.493 77 M N 3.120 122.427 119.600 -0.489 0.000 2.386 77 M HA 0.591 5.072 4.480 0.002 0.000 0.293 77 M C -2.130 173.824 176.300 -0.577 0.000 1.120 77 M CA -0.197 54.906 55.300 -0.329 0.000 0.909 77 M CB 2.017 34.506 32.600 -0.184 0.000 1.661 77 M HN 0.630 nan 8.290 nan 0.000 0.452 78 W N 2.100 123.492 121.300 0.152 0.000 2.785 78 W HA 0.460 5.121 4.660 0.001 0.000 0.333 78 W C -0.549 175.990 176.519 0.035 0.000 1.062 78 W CA -0.620 56.763 57.345 0.063 0.000 1.233 78 W CB 1.353 30.748 29.460 -0.108 0.000 1.413 78 W HN 0.443 nan 8.180 nan 0.000 0.489 79 E N 1.141 121.388 120.200 0.077 0.000 2.384 79 E HA 0.230 4.581 4.350 0.002 0.000 0.266 79 E C -0.546 175.680 176.600 -0.624 0.000 1.012 79 E CA -0.070 55.931 56.400 -0.665 0.000 0.901 79 E CB 0.595 29.649 29.700 -1.078 0.000 0.967 79 E HN 0.122 nan 8.360 nan 0.000 0.435 80 V N 4.810 124.289 119.914 -0.725 0.000 2.370 80 V HA 0.290 4.410 4.120 0.002 0.000 0.279 80 V C -0.527 175.130 176.094 -0.729 0.000 1.029 80 V CA -0.517 61.402 62.300 -0.636 0.000 0.870 80 V CB 0.152 31.543 31.823 -0.720 0.000 0.984 80 V HN 0.494 nan 8.190 nan 0.000 0.451 81 F N 2.863 122.661 119.950 -0.254 0.000 2.397 81 F HA 0.437 4.965 4.527 0.001 0.000 0.331 81 F C 0.882 176.580 175.800 -0.169 0.000 1.090 81 F CA -0.465 57.414 58.000 -0.202 0.000 1.065 81 F CB 0.889 39.805 39.000 -0.140 0.000 1.184 81 F HN 0.451 nan 8.300 nan 0.000 0.499 82 N N 0.604 119.345 118.700 0.069 0.000 2.354 82 N HA 0.260 5.001 4.740 0.002 0.000 0.246 82 N C 1.346 176.877 175.510 0.035 0.000 1.285 82 N CA 0.459 53.523 53.050 0.024 0.000 0.925 82 N CB 0.385 38.879 38.487 0.011 0.000 1.174 82 N HN 0.770 nan 8.380 nan 0.000 0.478 83 E N 0.579 120.785 120.200 0.010 0.000 2.118 83 E HA -0.231 4.120 4.350 0.002 0.000 0.195 83 E C 1.134 177.722 176.600 -0.019 0.000 0.992 83 E CA 1.882 58.279 56.400 -0.005 0.000 0.804 83 E CB -0.905 28.792 29.700 -0.005 0.000 0.741 83 E HN 0.840 nan 8.360 nan 0.000 0.458 84 D N -1.968 118.425 120.400 -0.011 0.000 2.363 84 D HA 0.229 4.870 4.640 0.002 0.000 0.226 84 D C 1.475 177.754 176.300 -0.035 0.000 1.020 84 D CA 1.056 55.043 54.000 -0.021 0.000 0.892 84 D CB -0.107 40.687 40.800 -0.010 0.000 0.900 84 D HN 0.884 nan 8.370 nan 0.000 0.531 85 G N -0.131 108.649 108.800 -0.035 0.000 2.175 85 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 85 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 85 G C 0.504 175.434 174.900 0.049 0.000 0.982 85 G CA 0.471 45.511 45.100 -0.100 0.000 0.641 85 G HN 0.801 nan 8.290 nan 0.000 0.527 86 T N -1.154 113.457 114.554 0.095 0.000 2.882 86 T HA 0.600 4.951 4.350 0.002 0.000 0.287 86 T C 0.512 175.299 174.700 0.145 0.000 1.014 86 T CA -0.124 62.047 62.100 0.118 0.000 1.049 86 T CB 2.247 71.140 68.868 0.040 0.000 1.001 86 T HN 0.877 nan 8.240 nan 0.000 0.525 87 V N 3.369 123.286 119.914 0.005 0.000 2.470 87 V HA 0.249 4.370 4.120 0.002 0.000 0.276 87 V C 1.733 177.687 176.094 -0.233 0.000 1.040 87 V CA -0.381 61.752 62.300 -0.278 0.000 1.008 87 V CB 0.359 31.929 31.823 -0.423 0.000 0.990 87 V HN 1.001 nan 8.190 nan 0.000 0.477 88 R N 4.045 124.350 120.500 -0.324 0.000 2.090 88 R HA 0.098 4.439 4.340 0.002 0.000 0.219 88 R C 0.203 176.411 176.300 -0.152 0.000 1.100 88 R CA 0.984 56.948 56.100 -0.228 0.000 0.991 88 R CB 0.359 30.486 30.300 -0.288 0.000 0.893 88 R HN 0.798 nan 8.270 nan 0.000 0.443 89 Y N -4.117 116.033 120.300 -0.250 0.000 2.895 89 Y HA 0.486 5.037 4.550 0.002 0.000 0.339 89 Y C -1.635 174.023 175.900 -0.402 0.000 1.363 89 Y CA -2.144 55.834 58.100 -0.204 0.000 1.085 89 Y CB 0.436 38.870 38.460 -0.043 0.000 1.500 89 Y HN -0.232 nan 8.280 nan 0.000 0.442 90 F N 1.862 121.981 119.950 0.282 0.000 2.508 90 F HA 0.620 5.147 4.527 0.001 0.000 0.325 90 F C -0.428 175.532 175.800 0.268 0.000 1.090 90 F CA -1.000 57.102 58.000 0.171 0.000 0.945 90 F CB 1.751 40.788 39.000 0.062 0.000 1.156 90 F HN 0.220 nan 8.300 nan 0.000 0.463 91 I N 2.569 123.393 120.570 0.424 0.000 2.297 91 I HA 0.157 4.328 4.170 0.002 0.000 0.291 91 I C -0.581 175.730 176.117 0.324 0.000 1.033 91 I CA -0.362 61.155 61.300 0.362 0.000 1.253 91 I CB 0.754 39.004 38.000 0.416 0.000 1.396 91 I HN 0.486 nan 8.210 nan 0.000 0.476 92 D N 5.936 126.459 120.400 0.204 0.000 2.381 92 D HA 0.649 5.290 4.640 0.002 0.000 0.235 92 D C -0.373 175.971 176.300 0.074 0.000 1.068 92 D CA -0.171 53.900 54.000 0.119 0.000 0.832 92 D CB 1.656 42.480 40.800 0.040 0.000 1.101 92 D HN 0.628 nan 8.370 nan 0.000 0.515 101 W N 3.602 124.982 121.300 0.134 0.000 2.350 101 W HA -0.118 4.543 4.660 0.001 0.000 0.289 101 W C 1.246 177.942 176.519 0.295 0.000 1.215 101 W CA 1.225 58.701 57.345 0.218 0.000 1.236 101 W CB -0.994 28.497 29.460 0.052 0.000 1.130 101 W HN 0.665 nan 8.180 nan 0.000 0.541 102 M N 1.713 120.849 119.600 -0.773 0.000 2.279 102 M HA -0.148 4.333 4.480 0.002 0.000 0.264 102 M C 2.186 178.496 176.300 0.017 0.000 1.062 102 M CA 2.556 57.467 55.300 -0.648 0.000 1.099 102 M CB -0.891 31.193 32.600 -0.860 0.000 1.394 102 M HN 0.079 nan 8.290 nan 0.000 0.426 103 T N -2.570 112.000 114.554 0.027 0.000 3.098 103 T HA -0.140 4.211 4.350 0.002 0.000 0.266 103 T C 1.109 175.835 174.700 0.043 0.000 1.145 103 T CA 0.906 63.054 62.100 0.079 0.000 1.092 103 T CB -0.568 68.233 68.868 -0.111 0.000 0.908 103 T HN 0.447 nan 8.240 nan 0.000 0.526 104 Y N 0.663 121.053 120.300 0.150 0.000 2.500 104 Y HA 0.452 5.002 4.550 0.001 0.000 0.270 104 Y C 0.938 176.946 175.900 0.181 0.000 1.134 104 Y CA -0.973 57.229 58.100 0.170 0.000 1.293 104 Y CB -0.076 38.502 38.460 0.198 0.000 1.063 104 Y HN 0.219 nan 8.280 nan 0.000 0.534 105 I N 2.260 123.041 120.570 0.353 0.000 2.505 105 I HA -0.016 4.155 4.170 0.002 0.000 0.287 105 I C 0.058 176.306 176.117 0.218 0.000 1.104 105 I CA -0.111 61.359 61.300 0.284 0.000 1.387 105 I CB 0.193 38.411 38.000 0.364 0.000 1.404 105 I HN -0.089 nan 8.210 nan 0.000 0.528 106 K N 4.863 125.342 120.400 0.132 0.000 2.107 106 K HA 0.324 4.645 4.320 0.002 0.000 0.251 106 K C -0.566 176.082 176.600 0.081 0.000 1.012 106 K CA -0.614 55.729 56.287 0.093 0.000 0.920 106 K CB 0.815 33.347 32.500 0.053 0.000 1.033 106 K HN 0.522 nan 8.250 nan 0.000 0.478 107 C N 1.741 121.091 119.300 0.083 0.000 2.514 107 C HA 0.383 4.844 4.460 0.002 0.000 0.392 107 C C 0.821 175.815 174.990 0.006 0.000 1.294 107 C CA -0.909 58.176 59.018 0.112 0.000 1.957 107 C CB -0.133 27.712 27.740 0.175 0.000 2.541 107 C HN 0.700 nan 8.230 nan 0.000 0.569 108 A N 4.066 126.875 122.820 -0.017 0.000 2.477 108 A HA 0.213 4.534 4.320 0.002 0.000 0.246 108 A C 1.245 178.662 177.584 -0.280 0.000 1.078 108 A CA 0.013 51.983 52.037 -0.111 0.000 0.770 108 A CB 0.199 19.155 19.000 -0.073 0.000 1.011 108 A HN 0.986 nan 8.150 nan 0.000 0.494 109 R N 0.735 121.099 120.500 -0.228 0.000 2.240 109 R HA 0.008 4.349 4.340 0.002 0.000 0.203 109 R C -0.298 175.797 176.300 -0.342 0.000 1.011 109 R CA 1.204 57.141 56.100 -0.272 0.000 1.007 109 R CB -0.112 30.096 30.300 -0.155 0.000 0.911 109 R HN 0.985 nan 8.270 nan 0.000 0.468 110 N N -2.612 115.914 118.700 -0.289 0.000 3.185 110 N HA -0.027 4.714 4.740 0.002 0.000 0.238 110 N C -0.411 175.016 175.510 -0.138 0.000 1.451 110 N CA -0.815 52.095 53.050 -0.235 0.000 0.888 110 N CB 0.669 39.068 38.487 -0.147 0.000 1.413 110 N HN -0.228 nan 8.380 nan 0.000 0.511 111 E N -0.791 119.364 120.200 -0.074 0.000 2.204 111 E HA -0.221 4.130 4.350 0.002 0.000 0.195 111 E C 0.767 177.362 176.600 -0.009 0.000 0.990 111 E CA 1.411 57.807 56.400 -0.007 0.000 0.821 111 E CB 0.097 29.813 29.700 0.027 0.000 0.750 111 E HN 0.534 nan 8.360 nan 0.000 0.477 112 Q N 0.348 120.135 119.800 -0.023 0.000 2.124 112 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 112 Q C 1.621 177.612 176.000 -0.016 0.000 0.977 112 Q CA 1.897 57.691 55.803 -0.015 0.000 0.850 112 Q CB 0.005 28.732 28.738 -0.018 0.000 0.901 112 Q HN 0.500 nan 8.270 nan 0.000 0.429 113 E N -0.447 119.734 120.200 -0.032 0.000 2.474 113 E HA -0.012 4.339 4.350 0.002 0.000 0.195 113 E C 0.196 176.778 176.600 -0.030 0.000 1.039 113 E CA -0.199 56.182 56.400 -0.032 0.000 0.881 113 E CB 0.067 29.741 29.700 -0.043 0.000 0.970 113 E HN 0.196 nan 8.360 nan 0.000 0.486 114 Q N 1.788 121.575 119.800 -0.022 0.000 2.297 114 Q HA 0.028 4.369 4.340 0.002 0.000 0.267 114 Q C -0.174 175.828 176.000 0.004 0.000 1.006 114 Q CA 0.356 56.157 55.803 -0.004 0.000 0.896 114 Q CB 0.476 29.232 28.738 0.031 0.000 1.186 114 Q HN 0.331 nan 8.270 nan 0.000 0.392 115 N N 3.782 122.480 118.700 -0.003 0.000 2.143 115 N HA 0.176 4.917 4.740 0.002 0.000 0.222 115 N C -0.818 174.697 175.510 0.010 0.000 1.264 115 N CA -0.048 53.008 53.050 0.010 0.000 0.897 115 N CB 0.573 39.068 38.487 0.013 0.000 1.092 115 N HN 0.335 nan 8.380 nan 0.000 0.516 116 L N 1.064 122.273 121.223 -0.024 0.000 2.362 116 L HA 0.496 4.837 4.340 0.002 0.000 0.271 116 L C -0.563 176.228 176.870 -0.132 0.000 1.002 116 L CA -0.939 53.865 54.840 -0.060 0.000 0.818 116 L CB 2.401 44.409 42.059 -0.085 0.000 1.298 116 L HN 0.222 nan 8.230 nan 0.000 0.420 117 E N 1.980 122.104 120.200 -0.127 0.000 2.212 117 E HA 0.512 4.863 4.350 0.002 0.000 0.268 117 E C -1.236 175.206 176.600 -0.264 0.000 0.902 117 E CA -0.900 55.393 56.400 -0.178 0.000 0.779 117 E CB 2.392 32.051 29.700 -0.068 0.000 1.172 117 E HN 0.205 nan 8.360 nan 0.000 0.409 118 V N 2.925 122.572 119.914 -0.445 0.000 2.521 118 V HA 0.159 4.280 4.120 0.002 0.000 0.286 118 V C 0.392 176.395 176.094 -0.152 0.000 1.034 118 V CA -0.193 61.844 62.300 -0.439 0.000 1.045 118 V CB 0.509 31.825 31.823 -0.846 0.000 0.974 118 V HN 0.570 nan 8.190 nan 0.000 0.480 119 V N 3.038 122.932 119.914 -0.033 0.000 2.823 119 V HA 0.663 4.784 4.120 0.002 0.000 0.312 119 V C -0.631 175.513 176.094 0.083 0.000 1.072 119 V CA -0.833 61.482 62.300 0.025 0.000 0.937 119 V CB 1.823 33.664 31.823 0.029 0.000 1.013 119 V HN 0.850 nan 8.190 nan 0.000 0.430 120 Q N 2.792 122.639 119.800 0.078 0.000 2.307 120 Q HA 0.677 5.018 4.340 0.002 0.000 0.262 120 Q C -1.411 174.642 176.000 0.088 0.000 0.961 120 Q CA -0.695 55.174 55.803 0.110 0.000 0.882 120 Q CB 1.810 30.614 28.738 0.111 0.000 1.264 120 Q HN 0.890 nan 8.270 nan 0.000 0.446 121 I N 4.735 125.388 120.570 0.138 0.000 2.382 121 I HA 0.370 4.541 4.170 0.002 0.000 0.285 121 I C 0.876 177.054 176.117 0.100 0.000 1.007 121 I CA -0.196 61.143 61.300 0.064 0.000 1.142 121 I CB 1.162 39.118 38.000 -0.073 0.000 1.289 121 I HN 1.047 nan 8.210 nan 0.000 0.453 122 G N 5.347 114.181 108.800 0.057 0.000 2.602 122 G HA2 -0.375 3.586 3.960 0.002 0.000 0.310 122 G HA3 -0.375 3.586 3.960 0.002 0.000 0.310 122 G C 0.710 175.651 174.900 0.069 0.000 1.183 122 G CA 0.778 45.915 45.100 0.062 0.000 0.979 122 G HN 0.664 nan 8.290 nan 0.000 0.545 123 T N -1.347 113.262 114.554 0.092 0.000 3.085 123 T HA 0.590 4.941 4.350 0.002 0.000 0.264 123 T C 0.846 175.624 174.700 0.130 0.000 1.019 123 T CA 1.086 63.238 62.100 0.087 0.000 0.910 123 T CB 0.111 69.054 68.868 0.125 0.000 1.059 123 T HN 1.732 nan 8.240 nan 0.000 0.542 124 S N 1.596 117.397 115.700 0.168 0.000 2.617 124 S HA 0.695 5.166 4.470 0.002 0.000 0.283 124 S C -0.215 174.514 174.600 0.215 0.000 1.189 124 S CA -0.960 57.354 58.200 0.190 0.000 1.036 124 S CB 0.692 64.033 63.200 0.236 0.000 1.014 124 S HN 0.213 nan 8.310 nan 0.000 0.522 125 I N 2.615 123.240 120.570 0.093 0.000 2.336 125 I HA 0.449 4.619 4.170 0.002 0.000 0.292 125 I C -0.773 175.276 176.117 -0.113 0.000 0.991 125 I CA -0.461 60.873 61.300 0.055 0.000 1.227 125 I CB 0.543 38.555 38.000 0.020 0.000 1.366 125 I HN 0.684 nan 8.210 nan 0.000 0.466 126 F N 5.016 124.942 119.950 -0.040 0.000 2.579 126 F HA 0.512 5.039 4.527 0.001 0.000 0.324 126 F C -0.386 175.442 175.800 0.046 0.000 1.058 126 F CA -0.757 57.217 58.000 -0.043 0.000 0.944 126 F CB 1.787 40.785 39.000 -0.003 0.000 1.245 126 F HN 0.191 nan 8.300 nan 0.000 0.477 127 Y N 1.344 121.667 120.300 0.037 0.000 2.387 127 Y HA 0.520 5.071 4.550 0.002 0.000 0.336 127 Y C -0.274 175.655 175.900 0.048 0.000 1.067 127 Y CA -1.903 56.164 58.100 -0.055 0.000 1.114 127 Y CB 1.667 40.073 38.460 -0.090 0.000 1.208 127 Y HN 0.365 nan 8.280 nan 0.000 0.458 128 K N 1.617 122.115 120.400 0.162 0.000 2.443 128 K HA 0.799 5.119 4.320 0.002 0.000 0.252 128 K C -1.093 175.554 176.600 0.078 0.000 0.933 128 K CA -0.742 55.614 56.287 0.114 0.000 0.792 128 K CB 1.531 34.072 32.500 0.068 0.000 1.185 128 K HN 0.776 nan 8.250 nan 0.000 0.425 129 A N 4.930 127.805 122.820 0.091 0.000 2.492 129 A HA 0.198 4.519 4.320 0.002 0.000 0.254 129 A C 0.874 178.492 177.584 0.056 0.000 1.091 129 A CA -0.338 51.745 52.037 0.077 0.000 0.768 129 A CB -0.542 18.516 19.000 0.096 0.000 1.028 129 A HN 0.871 nan 8.150 nan 0.000 0.498 130 I N -0.482 120.114 120.570 0.044 0.000 3.861 130 I HA 0.322 4.493 4.170 0.002 0.000 0.329 130 I C 0.215 176.359 176.117 0.044 0.000 1.321 130 I CA 0.026 61.348 61.300 0.036 0.000 1.126 130 I CB -0.581 37.435 38.000 0.027 0.000 1.018 130 I HN 0.777 nan 8.210 nan 0.000 0.407 131 E N -0.046 120.189 120.200 0.058 0.000 2.429 131 E HA 0.296 4.647 4.350 0.002 0.000 0.277 131 E C -1.232 175.429 176.600 0.103 0.000 1.130 131 E CA -1.040 55.403 56.400 0.071 0.000 0.875 131 E CB 0.677 30.416 29.700 0.067 0.000 1.443 131 E HN -0.101 nan 8.360 nan 0.000 0.444 132 M N 1.693 121.373 119.600 0.133 0.000 2.188 132 M HA 0.359 4.840 4.480 0.002 0.000 0.354 132 M C -0.227 176.223 176.300 0.250 0.000 1.342 132 M CA 0.079 55.512 55.300 0.220 0.000 1.117 132 M CB -0.584 32.163 32.600 0.245 0.000 1.670 132 M HN 0.440 nan 8.290 nan 0.000 0.466 133 I N 6.941 127.654 120.570 0.238 0.000 2.330 133 I HA 0.306 4.477 4.170 0.002 0.000 0.289 133 I C -1.906 174.157 176.117 -0.090 0.000 1.001 133 I CA -1.813 59.540 61.300 0.089 0.000 1.193 133 I CB 1.678 39.710 38.000 0.054 0.000 1.345 133 I HN 0.364 nan 8.210 nan 0.000 0.461 134 P HA 0.280 nan 4.420 nan 0.000 0.274 134 P C -2.675 174.183 177.300 -0.736 0.000 1.246 134 P CA -1.835 60.515 63.100 -1.251 0.000 0.795 134 P CB -0.212 30.960 31.700 -0.879 0.000 1.006 135 P HA 0.001 nan 4.420 nan 0.000 0.269 135 P C -0.214 176.963 177.300 -0.205 0.000 1.215 135 P CA 0.826 63.697 63.100 -0.383 0.000 0.780 135 P CB -0.140 31.359 31.700 -0.336 0.000 0.898 136 D N -1.585 118.777 120.400 -0.063 0.000 2.907 136 D HA -0.185 4.456 4.640 0.002 0.000 0.226 136 D C -0.051 176.340 176.300 0.152 0.000 1.141 136 D CA 1.032 55.061 54.000 0.048 0.000 0.779 136 D CB -1.485 39.301 40.800 -0.023 0.000 1.095 136 D HN 0.554 nan 8.370 nan 0.000 0.430 137 Q N 0.445 120.308 119.800 0.106 0.000 2.312 137 Q HA 0.366 4.707 4.340 0.002 0.000 0.263 137 Q C -0.339 175.639 176.000 -0.037 0.000 0.995 137 Q CA -0.657 55.183 55.803 0.063 0.000 0.853 137 Q CB 1.628 30.343 28.738 -0.037 0.000 1.300 137 Q HN 0.174 nan 8.270 nan 0.000 0.448 138 E N 2.939 122.977 120.200 -0.271 0.000 2.384 138 E HA 0.078 4.429 4.350 0.002 0.000 0.266 138 E C -1.038 175.364 176.600 -0.330 0.000 1.012 138 E CA -0.426 55.511 56.400 -0.772 0.000 0.901 138 E CB 0.551 29.740 29.700 -0.852 0.000 0.967 138 E HN 0.462 nan 8.360 nan 0.000 0.435 139 L N 5.701 126.768 121.223 -0.261 0.000 2.313 139 L HA 0.269 4.610 4.340 0.002 0.000 0.282 139 L C -0.588 176.244 176.870 -0.062 0.000 1.092 139 L CA 0.465 55.262 54.840 -0.072 0.000 0.831 139 L CB 0.589 42.682 42.059 0.056 0.000 1.159 139 L HN 0.504 nan 8.230 nan 0.000 0.442 140 L N 4.583 125.776 121.223 -0.050 0.000 2.406 140 L HA 0.600 4.941 4.340 0.002 0.000 0.272 140 L C -0.627 176.213 176.870 -0.051 0.000 0.980 140 L CA -0.628 54.186 54.840 -0.043 0.000 0.831 140 L CB 2.231 44.257 42.059 -0.055 0.000 1.253 140 L HN 0.268 nan 8.230 nan 0.000 0.406 141 V N 3.117 122.985 119.914 -0.077 0.000 2.732 141 V HA 0.667 4.788 4.120 0.002 0.000 0.310 141 V C -1.376 174.727 176.094 0.015 0.000 1.053 141 V CA -0.064 62.102 62.300 -0.224 0.000 0.957 141 V CB 2.267 33.647 31.823 -0.739 0.000 1.018 141 V HN 0.787 nan 8.190 nan 0.000 0.452 142 W N 3.207 124.306 121.300 -0.336 0.000 2.803 142 W HA 0.520 5.182 4.660 0.004 0.000 0.424 142 W C -1.483 174.808 176.519 -0.380 0.000 1.092 142 W CA -1.010 56.172 57.345 -0.271 0.000 1.184 142 W CB 0.802 30.224 29.460 -0.064 0.000 1.470 142 W HN 0.548 nan 8.180 nan 0.000 0.598 143 Y N 1.846 121.900 120.300 -0.411 0.000 2.683 143 Y HA 0.372 4.923 4.550 0.001 0.000 0.340 143 Y C 1.258 177.097 175.900 -0.101 0.000 1.245 143 Y CA 1.169 59.047 58.100 -0.370 0.000 1.485 143 Y CB -0.360 37.739 38.460 -0.600 0.000 1.328 143 Y HN 0.367 nan 8.280 nan 0.000 0.603 144 G N 1.887 110.718 108.800 0.051 0.000 2.588 144 G HA2 0.230 4.191 3.960 0.002 0.000 0.281 144 G HA3 0.230 4.191 3.960 0.002 0.000 0.281 144 G C -0.262 174.670 174.900 0.052 0.000 1.236 144 G CA -0.872 44.255 45.100 0.044 0.000 0.969 144 G HN 0.573 nan 8.290 nan 0.000 0.504 145 N N 0.000 118.722 118.700 0.037 0.000 1.763 145 N HA 0.000 4.741 4.740 0.002 0.000 0.220 145 N CA 0.000 53.067 53.050 0.028 0.000 0.885 145 N CB 0.000 38.514 38.487 0.044 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667