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 2v6s_1_B DATA FIRST_RESID 5 DATA SEQUENCE ARLAANSARL LQLHKTVPQW HLTDGHLSIK RKFQFSDFNE AWGFMSRVAL DATA SEQUENCE YADKVDHHPN WYNVYNTVDV ELSTHDAAGL TEKDFALAKF MDDAAKNF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.007 0.000 1.274 5 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 5 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 6 R N 2.044 122.551 120.500 0.011 0.000 2.502 6 R HA 0.277 4.616 4.340 -0.000 0.000 0.292 6 R C -0.819 175.504 176.300 0.038 0.000 0.998 6 R CA 0.109 56.226 56.100 0.028 0.000 1.056 6 R CB 0.009 30.323 30.300 0.024 0.000 0.939 6 R HN 0.633 nan 8.270 nan 0.000 0.411 7 L N 4.553 125.813 121.223 0.063 0.000 2.281 7 L HA 0.287 4.627 4.340 -0.000 0.000 0.285 7 L C 0.601 177.519 176.870 0.080 0.000 1.074 7 L CA -0.451 54.430 54.840 0.069 0.000 0.817 7 L CB 1.371 43.489 42.059 0.097 0.000 1.168 7 L HN 0.715 nan 8.230 nan 0.000 0.434 8 A N 3.287 126.143 122.820 0.060 0.000 2.407 8 A HA 0.598 4.918 4.320 -0.000 0.000 0.248 8 A C 0.577 178.219 177.584 0.097 0.000 1.082 8 A CA -0.270 51.803 52.037 0.060 0.000 0.785 8 A CB 0.439 19.459 19.000 0.035 0.000 1.020 8 A HN 0.826 nan 8.150 nan 0.000 0.489 9 A N 1.910 124.781 122.820 0.086 0.000 2.567 9 A HA 0.304 4.624 4.320 -0.000 0.000 0.240 9 A C 0.899 178.553 177.584 0.116 0.000 1.053 9 A CA 0.840 52.938 52.037 0.102 0.000 0.755 9 A CB -0.931 17.973 19.000 -0.160 0.000 0.978 9 A HN 1.288 nan 8.150 nan 0.000 0.507 10 N N -0.574 118.312 118.700 0.311 0.000 2.828 10 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 10 N C 0.294 175.865 175.510 0.101 0.000 1.044 10 N CA 0.664 53.832 53.050 0.196 0.000 0.851 10 N CB -1.259 37.288 38.487 0.100 0.000 1.136 10 N HN 1.091 nan 8.380 nan 0.000 0.572 11 S N -0.659 115.092 115.700 0.085 0.000 2.584 11 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 11 S C 1.561 176.170 174.600 0.015 0.000 1.346 11 S CA -0.188 58.035 58.200 0.038 0.000 1.018 11 S CB 1.654 64.872 63.200 0.029 0.000 0.899 11 S HN 0.304 nan 8.310 nan 0.000 0.542 12 A N 1.860 124.679 122.820 -0.001 0.000 1.933 12 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 12 A C 2.252 179.809 177.584 -0.046 0.000 1.175 12 A CA 1.764 53.792 52.037 -0.016 0.000 0.628 12 A CB -0.864 18.127 19.000 -0.015 0.000 0.814 12 A HN 0.961 nan 8.150 nan 0.000 0.444 13 R N -0.201 120.263 120.500 -0.059 0.000 2.075 13 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 13 R C 2.010 178.195 176.300 -0.191 0.000 1.126 13 R CA 1.592 57.629 56.100 -0.105 0.000 0.963 13 R CB -0.715 29.535 30.300 -0.083 0.000 0.858 13 R HN 0.478 nan 8.270 nan 0.000 0.435 14 L N 0.210 121.340 121.223 -0.154 0.000 2.012 14 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 14 L C 1.979 178.709 176.870 -0.233 0.000 1.073 14 L CA 1.615 56.316 54.840 -0.231 0.000 0.748 14 L CB -0.233 41.813 42.059 -0.023 0.000 0.891 14 L HN 0.311 nan 8.230 nan 0.000 0.431 15 L N -0.705 120.468 121.223 -0.084 0.000 2.093 15 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 15 L C 2.669 179.507 176.870 -0.054 0.000 1.085 15 L CA 1.451 56.285 54.840 -0.011 0.000 0.755 15 L CB -0.653 41.421 42.059 0.025 0.000 0.904 15 L HN 0.475 nan 8.230 nan 0.000 0.435 16 Q N 0.625 120.360 119.800 -0.108 0.000 2.046 16 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 16 Q C 2.414 178.311 176.000 -0.173 0.000 0.975 16 Q CA 1.417 57.151 55.803 -0.115 0.000 0.836 16 Q CB -0.017 28.658 28.738 -0.105 0.000 0.896 16 Q HN 0.495 nan 8.270 nan 0.000 0.428 17 L N -0.150 120.874 121.223 -0.332 0.000 2.046 17 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 17 L C 2.671 179.339 176.870 -0.335 0.000 1.077 17 L CA 1.545 56.086 54.840 -0.499 0.000 0.747 17 L CB -0.728 40.672 42.059 -1.098 0.000 0.896 17 L HN 0.488 nan 8.230 nan 0.000 0.432 18 H N 0.666 119.500 119.070 -0.392 0.000 2.421 18 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 18 H C 2.056 177.405 175.328 0.035 0.000 1.087 18 H CA 1.245 57.306 56.048 0.022 0.000 1.330 18 H CB 0.328 30.128 29.762 0.064 0.000 1.388 18 H HN 0.277 nan 8.280 nan 0.000 0.526 19 K N -0.122 120.217 120.400 -0.103 0.000 2.283 19 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 19 K C 2.144 178.701 176.600 -0.072 0.000 1.048 19 K CA 1.498 57.707 56.287 -0.130 0.000 0.948 19 K CB 0.109 32.557 32.500 -0.087 0.000 0.742 19 K HN 0.416 nan 8.250 nan 0.000 0.458 20 T N -2.101 112.437 114.554 -0.027 0.000 3.085 20 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 20 T C 0.925 175.658 174.700 0.055 0.000 1.127 20 T CA 0.446 62.552 62.100 0.009 0.000 1.103 20 T CB 0.022 68.898 68.868 0.013 0.000 0.921 20 T HN -0.005 nan 8.240 nan 0.000 0.510 21 V N -1.553 118.414 119.914 0.088 0.000 2.502 21 V HA 0.503 4.623 4.120 -0.000 0.000 0.261 21 V C -2.293 173.919 176.094 0.196 0.000 0.996 21 V CA -1.742 60.669 62.300 0.184 0.000 1.095 21 V CB 1.075 32.964 31.823 0.110 0.000 1.325 21 V HN -0.009 nan 8.190 nan 0.000 0.574 22 P HA -0.039 nan 4.420 nan 0.000 0.233 22 P C 1.051 178.307 177.300 -0.073 0.000 1.167 22 P CA 0.962 63.992 63.100 -0.115 0.000 0.770 22 P CB 0.421 32.057 31.700 -0.107 0.000 0.837 23 Q N -1.482 118.320 119.800 0.003 0.000 2.451 23 Q HA -0.029 4.311 4.340 -0.000 0.000 0.206 23 Q C 0.182 175.959 176.000 -0.371 0.000 0.947 23 Q CA 0.532 56.225 55.803 -0.183 0.000 0.937 23 Q CB -0.100 28.516 28.738 -0.203 0.000 1.025 23 Q HN 0.383 nan 8.270 nan 0.000 0.511 24 W N 0.909 122.092 121.300 -0.195 0.000 2.313 24 W HA 0.213 4.873 4.660 -0.000 0.000 0.328 24 W C -0.042 176.375 176.519 -0.169 0.000 1.197 24 W CA -0.314 56.950 57.345 -0.134 0.000 1.235 24 W CB 0.593 30.078 29.460 0.042 0.000 1.158 24 W HN 0.040 nan 8.180 nan 0.000 0.578 25 H N 1.876 121.102 119.070 0.260 0.000 2.511 25 H HA 0.389 4.945 4.556 -0.000 0.000 0.328 25 H C -0.224 175.139 175.328 0.059 0.000 1.044 25 H CA -0.830 55.305 56.048 0.145 0.000 1.212 25 H CB 0.721 30.522 29.762 0.064 0.000 1.428 25 H HN 0.087 nan 8.280 nan 0.000 0.483 26 L N 2.289 123.509 121.223 -0.006 0.000 2.456 26 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 26 L C 0.937 177.857 176.870 0.083 0.000 1.189 26 L CA 0.385 55.158 54.840 -0.112 0.000 0.846 26 L CB 0.648 42.433 42.059 -0.457 0.000 1.111 26 L HN 0.636 nan 8.230 nan 0.000 0.475 27 T N 0.881 115.504 114.554 0.115 0.000 2.923 27 T HA 0.159 4.509 4.350 -0.000 0.000 0.281 27 T C -0.553 174.251 174.700 0.173 0.000 0.995 27 T CA -0.777 61.403 62.100 0.133 0.000 0.985 27 T CB 0.832 69.765 68.868 0.107 0.000 1.114 27 T HN 0.480 nan 8.240 nan 0.000 0.548 28 D N 0.720 121.188 120.400 0.113 0.000 2.533 28 D HA 0.279 4.919 4.640 -0.000 0.000 0.236 28 D C 1.339 177.686 176.300 0.077 0.000 1.137 28 D CA 1.686 55.736 54.000 0.083 0.000 0.867 28 D CB 0.289 41.118 40.800 0.049 0.000 1.170 28 D HN 0.879 nan 8.370 nan 0.000 0.474 29 G N 2.571 111.385 108.800 0.023 0.000 2.189 29 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.267 29 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.267 29 G C 0.437 175.371 174.900 0.057 0.000 0.975 29 G CA 0.590 45.684 45.100 -0.009 0.000 0.644 29 G HN 0.907 nan 8.290 nan 0.000 0.537 30 H N -1.559 117.531 119.070 0.034 0.000 2.655 30 H HA -0.157 4.398 4.556 -0.000 0.000 0.313 30 H C 1.701 177.055 175.328 0.043 0.000 1.141 30 H CA 0.393 56.464 56.048 0.039 0.000 1.138 30 H CB -1.069 28.720 29.762 0.044 0.000 1.446 30 H HN 0.492 nan 8.280 nan 0.000 0.415 31 L N -0.282 121.030 121.223 0.148 0.000 2.446 31 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 31 L C 1.163 178.078 176.870 0.076 0.000 1.116 31 L CA 0.918 55.816 54.840 0.096 0.000 0.844 31 L CB 0.223 42.326 42.059 0.074 0.000 0.970 31 L HN 0.413 nan 8.230 nan 0.000 0.457 32 S N -0.324 115.418 115.700 0.071 0.000 2.636 32 S HA 0.587 5.057 4.470 -0.000 0.000 0.268 32 S C -0.850 173.765 174.600 0.025 0.000 1.159 32 S CA -0.999 57.225 58.200 0.041 0.000 0.815 32 S CB 1.787 65.029 63.200 0.072 0.000 1.130 32 S HN 0.126 nan 8.310 nan 0.000 0.471 33 I N -1.413 119.170 120.570 0.022 0.000 2.569 33 I HA 0.736 4.906 4.170 -0.000 0.000 0.296 33 I C -1.109 175.268 176.117 0.434 0.000 1.028 33 I CA -0.919 60.467 61.300 0.144 0.000 1.082 33 I CB 1.977 39.949 38.000 -0.046 0.000 1.264 33 I HN 0.578 nan 8.210 nan 0.000 0.429 34 K N 4.792 125.464 120.400 0.454 0.000 2.316 34 K HA 0.661 4.981 4.320 -0.000 0.000 0.251 34 K C -1.088 175.505 176.600 -0.012 0.000 0.934 34 K CA -0.901 55.567 56.287 0.301 0.000 0.802 34 K CB 3.062 35.664 32.500 0.169 0.000 1.171 34 K HN 0.618 nan 8.250 nan 0.000 0.426 35 R N 1.937 122.108 120.500 -0.548 0.000 2.584 35 R HA 0.198 4.538 4.340 -0.000 0.000 0.276 35 R C -1.579 174.394 176.300 -0.545 0.000 1.046 35 R CA -0.695 54.861 56.100 -0.908 0.000 0.906 35 R CB 1.730 30.717 30.300 -2.188 0.000 1.215 35 R HN 0.481 nan 8.270 nan 0.000 0.449 36 K N 4.568 124.718 120.400 -0.415 0.000 2.281 36 K HA 0.273 4.593 4.320 -0.000 0.000 0.272 36 K C -1.260 175.110 176.600 -0.383 0.000 1.048 36 K CA -0.362 55.794 56.287 -0.217 0.000 0.898 36 K CB 0.525 32.962 32.500 -0.104 0.000 1.128 36 K HN 0.292 nan 8.250 nan 0.000 0.460 37 F N 2.302 122.118 119.950 -0.223 0.000 2.385 37 F HA 0.261 4.788 4.527 -0.000 0.000 0.336 37 F C 0.561 176.053 175.800 -0.514 0.000 1.100 37 F CA -0.251 57.481 58.000 -0.446 0.000 1.116 37 F CB 1.437 40.131 39.000 -0.510 0.000 1.166 37 F HN 0.438 nan 8.300 nan 0.000 0.511 38 Q N 2.687 122.118 119.800 -0.615 0.000 2.356 38 Q HA 0.597 4.937 4.340 -0.000 0.000 0.270 38 Q C -1.772 173.701 176.000 -0.879 0.000 1.058 38 Q CA -0.451 55.044 55.803 -0.514 0.000 0.802 38 Q CB 1.535 30.108 28.738 -0.276 0.000 1.303 38 Q HN 0.589 nan 8.270 nan 0.000 0.444 39 F N -0.160 119.692 119.950 -0.164 0.000 2.679 39 F HA 0.415 4.942 4.527 0.000 0.000 0.341 39 F C 1.330 177.047 175.800 -0.138 0.000 1.095 39 F CA -0.783 57.095 58.000 -0.203 0.000 1.004 39 F CB 1.511 40.285 39.000 -0.376 0.000 1.388 39 F HN 0.530 nan 8.300 nan 0.000 0.505 40 S N -0.616 115.140 115.700 0.094 0.000 2.383 40 S HA -0.052 4.417 4.470 -0.000 0.000 0.227 40 S C -0.303 174.306 174.600 0.014 0.000 1.026 40 S CA 1.521 59.756 58.200 0.058 0.000 0.981 40 S CB -0.573 62.675 63.200 0.079 0.000 0.818 40 S HN 0.745 nan 8.310 nan 0.000 0.472 41 D N -2.001 118.339 120.400 -0.100 0.000 2.768 41 D HA 0.194 4.834 4.640 -0.000 0.000 0.327 41 D C 0.261 176.278 176.300 -0.471 0.000 1.302 41 D CA -0.818 52.985 54.000 -0.327 0.000 0.897 41 D CB -0.325 40.453 40.800 -0.035 0.000 1.420 41 D HN -0.035 nan 8.370 nan 0.000 0.494 42 F N 0.795 120.288 119.950 -0.761 0.000 2.186 42 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 42 F C 1.808 177.497 175.800 -0.186 0.000 1.090 42 F CA 1.773 59.517 58.000 -0.428 0.000 1.307 42 F CB -0.238 38.629 39.000 -0.220 0.000 1.019 42 F HN 0.420 nan 8.300 nan 0.000 0.489 43 N N 0.939 119.534 118.700 -0.175 0.000 2.069 43 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 43 N C 1.795 177.148 175.510 -0.261 0.000 1.031 43 N CA 2.087 55.032 53.050 -0.175 0.000 0.852 43 N CB -0.328 38.154 38.487 -0.009 0.000 1.018 43 N HN 0.519 nan 8.380 nan 0.000 0.423 44 E N 0.241 120.262 120.200 -0.299 0.000 2.058 44 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 44 E C 2.021 177.951 176.600 -1.116 0.000 0.997 44 E CA 1.209 57.251 56.400 -0.596 0.000 0.801 44 E CB -0.197 29.218 29.700 -0.476 0.000 0.746 44 E HN 0.478 nan 8.360 nan 0.000 0.450 45 A N 1.501 123.764 122.820 -0.928 0.000 1.908 45 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 45 A C 1.927 179.101 177.584 -0.684 0.000 1.181 45 A CA 1.103 52.560 52.037 -0.968 0.000 0.627 45 A CB -1.009 17.762 19.000 -0.382 0.000 0.818 45 A HN 0.548 nan 8.150 nan 0.000 0.445 46 W N 0.611 121.393 121.300 -0.864 0.000 2.388 46 W HA -0.120 4.540 4.660 0.000 0.000 0.294 46 W C 2.138 178.398 176.519 -0.432 0.000 1.212 46 W CA 1.453 58.367 57.345 -0.717 0.000 1.271 46 W CB -0.411 28.488 29.460 -0.935 0.000 1.126 46 W HN 0.401 nan 8.180 nan 0.000 0.535 47 G N 0.400 109.021 108.800 -0.299 0.000 2.440 47 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 47 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 47 G C 1.296 176.112 174.900 -0.139 0.000 1.154 47 G CA 1.017 46.035 45.100 -0.136 0.000 0.767 47 G HN 0.324 nan 8.290 nan 0.000 0.552 48 F N 1.260 120.910 119.950 -0.499 0.000 2.051 48 F HA -0.042 4.485 4.527 -0.000 0.000 0.296 48 F C 2.777 178.394 175.800 -0.305 0.000 1.122 48 F CA 1.933 59.693 58.000 -0.399 0.000 1.201 48 F CB -0.280 38.177 39.000 -0.906 0.000 0.978 48 F HN 0.079 nan 8.300 nan 0.000 0.472 49 M N -0.089 119.104 119.600 -0.679 0.000 2.149 49 M HA -0.246 4.234 4.480 -0.000 0.000 0.261 49 M C 2.270 178.217 176.300 -0.588 0.000 1.064 49 M CA 1.908 56.747 55.300 -0.768 0.000 1.102 49 M CB -0.641 31.295 32.600 -1.106 0.000 1.369 49 M HN 0.172 nan 8.290 nan 0.000 0.408 50 S N 0.019 115.299 115.700 -0.699 0.000 2.370 50 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 50 S C 1.841 176.329 174.600 -0.188 0.000 1.033 50 S CA 1.160 59.084 58.200 -0.461 0.000 1.011 50 S CB -0.310 62.653 63.200 -0.395 0.000 0.852 50 S HN 0.451 nan 8.310 nan 0.000 0.457 51 R N 0.380 120.802 120.500 -0.130 0.000 2.092 51 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 51 R C 2.189 178.580 176.300 0.151 0.000 1.119 51 R CA 1.122 57.258 56.100 0.061 0.000 0.970 51 R CB -0.514 29.857 30.300 0.119 0.000 0.864 51 R HN 0.278 nan 8.270 nan 0.000 0.440 52 V N 0.966 120.898 119.914 0.030 0.000 2.427 52 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 52 V C 2.456 178.539 176.094 -0.019 0.000 1.051 52 V CA 1.787 64.107 62.300 0.032 0.000 1.048 52 V CB -0.646 31.108 31.823 -0.114 0.000 0.666 52 V HN 0.356 nan 8.190 nan 0.000 0.456 53 A N 0.052 122.900 122.820 0.047 0.000 1.883 53 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 53 A C 2.244 179.815 177.584 -0.022 0.000 1.186 53 A CA 1.912 53.981 52.037 0.054 0.000 0.624 53 A CB -0.578 18.454 19.000 0.053 0.000 0.822 53 A HN 0.483 nan 8.150 nan 0.000 0.444 54 L N -2.198 119.001 121.223 -0.041 0.000 2.012 54 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 54 L C 2.621 179.398 176.870 -0.156 0.000 1.073 54 L CA 2.083 56.884 54.840 -0.066 0.000 0.748 54 L CB -0.685 41.357 42.059 -0.028 0.000 0.891 54 L HN 0.626 nan 8.230 nan 0.000 0.431 55 Y N 0.548 120.612 120.300 -0.395 0.000 2.128 55 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 55 Y C 2.465 178.103 175.900 -0.437 0.000 1.154 55 Y CA 1.520 59.247 58.100 -0.621 0.000 1.149 55 Y CB -0.348 37.272 38.460 -1.400 0.000 0.976 55 Y HN 0.123 nan 8.280 nan 0.000 0.505 56 A N -0.158 122.472 122.820 -0.317 0.000 1.883 56 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 56 A C 1.934 179.189 177.584 -0.549 0.000 1.186 56 A CA 2.236 54.006 52.037 -0.446 0.000 0.624 56 A CB -1.045 17.747 19.000 -0.347 0.000 0.822 56 A HN 0.558 nan 8.150 nan 0.000 0.444 57 D N -1.180 119.069 120.400 -0.252 0.000 2.224 57 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 57 D C 1.911 178.108 176.300 -0.172 0.000 0.965 57 D CA 1.148 55.094 54.000 -0.089 0.000 0.852 57 D CB -0.039 40.783 40.800 0.037 0.000 0.947 57 D HN 0.548 nan 8.370 nan 0.000 0.494 58 K N 0.034 120.274 120.400 -0.267 0.000 1.985 58 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 58 K C 1.729 178.142 176.600 -0.311 0.000 1.047 58 K CA 1.712 57.836 56.287 -0.272 0.000 0.932 58 K CB -0.014 32.298 32.500 -0.314 0.000 0.716 58 K HN 0.128 nan 8.250 nan 0.000 0.439 59 V N -1.593 118.028 119.914 -0.488 0.000 3.623 59 V HA 0.069 4.189 4.120 -0.000 0.000 0.271 59 V C -0.031 175.902 176.094 -0.270 0.000 1.248 59 V CA 0.823 62.876 62.300 -0.412 0.000 1.156 59 V CB -0.659 30.806 31.823 -0.597 0.000 0.870 59 V HN 0.545 nan 8.190 nan 0.000 0.453 60 D N 0.771 121.006 120.400 -0.277 0.000 2.697 60 D HA -0.275 4.365 4.640 -0.000 0.000 0.238 60 D C -0.291 175.907 176.300 -0.170 0.000 1.152 60 D CA 1.442 55.343 54.000 -0.165 0.000 0.666 60 D CB -1.915 38.881 40.800 -0.006 0.000 1.037 60 D HN 1.006 nan 8.370 nan 0.000 0.423 61 H N -0.038 118.672 119.070 -0.600 0.000 3.018 61 H HA 0.512 5.068 4.556 -0.000 0.000 0.334 61 H C -1.074 173.910 175.328 -0.574 0.000 0.983 61 H CA -0.640 55.175 56.048 -0.388 0.000 1.363 61 H CB 0.776 30.410 29.762 -0.213 0.000 1.668 61 H HN 0.197 nan 8.280 nan 0.000 0.513 62 H N 4.657 123.466 119.070 -0.435 0.000 2.524 62 H HA 0.363 4.919 4.556 0.000 0.000 0.353 62 H C -2.257 172.809 175.328 -0.437 0.000 1.136 62 H CA -1.912 53.909 56.048 -0.378 0.000 1.193 62 H CB 1.360 30.949 29.762 -0.289 0.000 1.558 62 H HN 0.494 nan 8.280 nan 0.000 0.515 63 P HA 0.061 nan 4.420 nan 0.000 0.277 63 P C -0.645 176.452 177.300 -0.338 0.000 1.240 63 P CA -0.508 62.324 63.100 -0.447 0.000 0.798 63 P CB 1.081 32.288 31.700 -0.822 0.000 0.979 64 N N 2.384 121.040 118.700 -0.074 0.000 2.521 64 N HA 0.168 4.908 4.740 -0.000 0.000 0.236 64 N C -0.756 174.925 175.510 0.284 0.000 1.067 64 N CA -0.389 52.714 53.050 0.089 0.000 0.939 64 N CB 0.365 38.914 38.487 0.103 0.000 1.201 64 N HN 0.449 nan 8.380 nan 0.000 0.511 65 W N 2.704 124.115 121.300 0.185 0.000 2.819 65 W HA 0.432 5.092 4.660 -0.000 0.000 0.337 65 W C -1.585 175.105 176.519 0.286 0.000 1.077 65 W CA -1.781 55.706 57.345 0.237 0.000 1.226 65 W CB -0.534 29.059 29.460 0.222 0.000 1.419 65 W HN 0.214 nan 8.180 nan 0.000 0.502 66 Y N 4.337 124.839 120.300 0.337 0.000 2.338 66 Y HA 0.372 4.922 4.550 -0.000 0.000 0.328 66 Y C -0.652 175.337 175.900 0.148 0.000 0.965 66 Y CA -1.607 56.610 58.100 0.195 0.000 1.208 66 Y CB 0.862 39.422 38.460 0.166 0.000 1.132 66 Y HN 0.645 nan 8.280 nan 0.000 0.469 67 N N 5.502 124.090 118.700 -0.186 0.000 2.419 67 N HA 0.502 5.242 4.740 -0.000 0.000 0.277 67 N C -1.951 173.367 175.510 -0.320 0.000 1.006 67 N CA -0.290 52.648 53.050 -0.187 0.000 0.923 67 N CB 1.423 39.872 38.487 -0.063 0.000 1.140 67 N HN 0.432 nan 8.380 nan 0.000 0.488 68 V N 6.003 125.779 119.914 -0.230 0.000 2.398 68 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 68 V C 0.093 176.248 176.094 0.101 0.000 1.014 68 V CA -0.526 61.696 62.300 -0.130 0.000 0.838 68 V CB -0.006 31.704 31.823 -0.189 0.000 1.018 68 V HN 0.916 nan 8.190 nan 0.000 0.432 69 Y N 5.206 125.510 120.300 0.008 0.000 2.798 69 Y HA -0.470 4.080 4.550 -0.000 0.000 0.472 69 Y C 1.756 177.805 175.900 0.249 0.000 1.128 69 Y CA 2.667 60.830 58.100 0.105 0.000 2.775 69 Y CB -0.722 37.747 38.460 0.014 0.000 1.152 69 Y HN 0.765 nan 8.280 nan 0.000 0.616 70 N N 1.597 120.177 118.700 -0.200 0.000 2.336 70 N HA 0.116 4.856 4.740 -0.000 0.000 0.189 70 N C 0.019 175.567 175.510 0.063 0.000 1.113 70 N CA 0.915 53.836 53.050 -0.215 0.000 0.858 70 N CB -0.341 37.970 38.487 -0.293 0.000 0.970 70 N HN 0.774 nan 8.380 nan 0.000 0.471 71 T N -2.060 112.544 114.554 0.084 0.000 2.885 71 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 71 T C -0.583 174.188 174.700 0.119 0.000 1.019 71 T CA -0.776 61.379 62.100 0.091 0.000 1.010 71 T CB 2.161 71.058 68.868 0.048 0.000 1.022 71 T HN -0.129 nan 8.240 nan 0.000 0.466 72 V N 2.470 122.507 119.914 0.204 0.000 2.380 72 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 72 V C -0.746 175.559 176.094 0.352 0.000 1.015 72 V CA -0.824 61.643 62.300 0.278 0.000 0.834 72 V CB 1.160 33.231 31.823 0.413 0.000 1.009 72 V HN 1.008 nan 8.190 nan 0.000 0.428 73 D N 3.967 124.553 120.400 0.311 0.000 2.347 73 D HA 0.475 5.115 4.640 -0.000 0.000 0.235 73 D C -0.534 175.999 176.300 0.388 0.000 1.149 73 D CA 0.148 54.332 54.000 0.307 0.000 0.850 73 D CB 1.590 42.590 40.800 0.333 0.000 1.061 73 D HN 0.306 nan 8.370 nan 0.000 0.487 74 V N 3.841 123.967 119.914 0.355 0.000 2.495 74 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 74 V C 0.039 176.352 176.094 0.364 0.000 1.031 74 V CA -0.909 61.656 62.300 0.440 0.000 0.871 74 V CB 1.748 33.949 31.823 0.629 0.000 0.988 74 V HN 0.472 nan 8.190 nan 0.000 0.432 75 E N 4.300 124.703 120.200 0.338 0.000 2.224 75 E HA 0.635 4.985 4.350 -0.000 0.000 0.265 75 E C -1.708 175.030 176.600 0.230 0.000 0.878 75 E CA -0.643 55.930 56.400 0.288 0.000 0.759 75 E CB 1.677 31.489 29.700 0.187 0.000 1.164 75 E HN 0.658 nan 8.360 nan 0.000 0.414 76 L N 3.526 124.874 121.223 0.209 0.000 2.322 76 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 76 L C -0.419 176.461 176.870 0.017 0.000 1.014 76 L CA -0.601 54.273 54.840 0.057 0.000 0.815 76 L CB 1.632 43.649 42.059 -0.070 0.000 1.247 76 L HN 0.623 nan 8.230 nan 0.000 0.421 77 S N 0.258 115.977 115.700 0.032 0.000 2.567 77 S HA 0.452 4.922 4.470 -0.000 0.000 0.270 77 S C -0.760 173.902 174.600 0.103 0.000 1.152 77 S CA -0.844 57.391 58.200 0.057 0.000 0.835 77 S CB 1.821 65.055 63.200 0.057 0.000 1.115 77 S HN 0.384 nan 8.310 nan 0.000 0.459 78 T N 2.834 117.471 114.554 0.139 0.000 2.727 78 T HA 0.263 4.613 4.350 -0.000 0.000 0.298 78 T C 1.444 176.184 174.700 0.067 0.000 0.942 78 T CA -0.357 61.847 62.100 0.174 0.000 0.997 78 T CB 0.065 69.021 68.868 0.145 0.000 0.917 78 T HN 0.822 nan 8.240 nan 0.000 0.487 79 H N 2.407 121.497 119.070 0.033 0.000 2.387 79 H HA -0.075 4.481 4.556 0.000 0.000 0.299 79 H C 0.501 175.845 175.328 0.026 0.000 1.090 79 H CA 1.334 57.392 56.048 0.018 0.000 1.332 79 H CB 0.053 29.813 29.762 -0.002 0.000 1.386 79 H HN 0.416 nan 8.280 nan 0.000 0.516 80 D N 0.831 120.912 120.400 -0.531 0.000 2.347 80 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 80 D C 1.860 178.083 176.300 -0.128 0.000 0.985 80 D CA 0.977 54.790 54.000 -0.313 0.000 0.879 80 D CB 0.133 40.703 40.800 -0.385 0.000 0.919 80 D HN 0.605 nan 8.370 nan 0.000 0.526 81 A N 0.099 122.868 122.820 -0.085 0.000 2.252 81 A HA 0.536 4.856 4.320 -0.000 0.000 0.213 81 A C 1.341 178.925 177.584 0.001 0.000 1.188 81 A CA 0.731 52.750 52.037 -0.029 0.000 0.863 81 A CB 0.158 19.151 19.000 -0.011 0.000 0.893 81 A HN 0.126 nan 8.150 nan 0.000 0.495 82 A N -1.818 121.009 122.820 0.011 0.000 2.745 82 A HA 0.222 4.542 4.320 -0.000 0.000 0.296 82 A C 1.309 178.916 177.584 0.038 0.000 1.500 82 A CA 1.512 53.566 52.037 0.029 0.000 0.766 82 A CB -1.574 17.440 19.000 0.023 0.000 1.030 82 A HN 2.408 nan 8.150 nan 0.000 0.489 83 G N -2.287 106.541 108.800 0.046 0.000 2.336 83 G HA2 0.530 4.490 3.960 -0.000 0.000 0.286 83 G HA3 0.530 4.490 3.960 -0.000 0.000 0.286 83 G C -0.878 174.061 174.900 0.065 0.000 1.269 83 G CA -0.438 44.698 45.100 0.060 0.000 0.873 83 G HN 0.918 nan 8.290 nan 0.000 0.494 84 L N 1.248 122.521 121.223 0.082 0.000 2.334 84 L HA 0.676 5.016 4.340 -0.000 0.000 0.277 84 L C 1.039 177.976 176.870 0.111 0.000 1.075 84 L CA -0.403 54.491 54.840 0.090 0.000 0.804 84 L CB 1.829 43.970 42.059 0.136 0.000 1.174 84 L HN 0.927 nan 8.230 nan 0.000 0.438 85 T N -2.958 111.653 114.554 0.095 0.000 2.858 85 T HA 0.293 4.642 4.350 -0.000 0.000 0.285 85 T C 0.744 175.522 174.700 0.131 0.000 1.052 85 T CA -0.859 61.287 62.100 0.076 0.000 1.009 85 T CB 1.466 70.333 68.868 -0.001 0.000 1.241 85 T HN 0.534 nan 8.240 nan 0.000 0.542 86 E N 0.541 120.787 120.200 0.075 0.000 2.147 86 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 86 E C 1.846 178.453 176.600 0.013 0.000 1.005 86 E CA 1.375 57.820 56.400 0.075 0.000 0.810 86 E CB -0.182 29.517 29.700 -0.002 0.000 0.736 86 E HN 0.629 nan 8.360 nan 0.000 0.460 87 K N 0.554 120.859 120.400 -0.159 0.000 2.147 87 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 87 K C 1.770 178.143 176.600 -0.379 0.000 1.049 87 K CA 1.218 57.263 56.287 -0.404 0.000 0.936 87 K CB 0.000 31.988 32.500 -0.854 0.000 0.722 87 K HN 0.118 nan 8.250 nan 0.000 0.446 88 D N 0.238 120.500 120.400 -0.231 0.000 2.117 88 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 88 D C 1.815 177.900 176.300 -0.359 0.000 0.982 88 D CA 1.236 55.128 54.000 -0.179 0.000 0.828 88 D CB -0.192 40.475 40.800 -0.221 0.000 0.967 88 D HN 0.140 nan 8.370 nan 0.000 0.464 89 F N 1.662 121.513 119.950 -0.166 0.000 2.206 89 F HA -0.028 4.500 4.527 0.000 0.000 0.298 89 F C 2.592 178.299 175.800 -0.155 0.000 1.090 89 F CA 0.733 58.618 58.000 -0.191 0.000 1.323 89 F CB -0.533 38.392 39.000 -0.124 0.000 1.028 89 F HN -0.103 nan 8.300 nan 0.000 0.492 90 A N 0.148 123.009 122.820 0.068 0.000 1.883 90 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 90 A C 2.110 179.707 177.584 0.021 0.000 1.186 90 A CA 1.772 53.844 52.037 0.059 0.000 0.624 90 A CB -1.088 17.963 19.000 0.086 0.000 0.822 90 A HN 0.350 nan 8.150 nan 0.000 0.444 91 L N -0.212 121.023 121.223 0.021 0.000 2.017 91 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 91 L C 2.674 179.486 176.870 -0.096 0.000 1.073 91 L CA 2.260 57.103 54.840 0.006 0.000 0.745 91 L CB -1.077 41.066 42.059 0.141 0.000 0.894 91 L HN 0.353 nan 8.230 nan 0.000 0.432 92 A N -0.491 122.146 122.820 -0.306 0.000 1.892 92 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 92 A C 2.499 180.040 177.584 -0.071 0.000 1.188 92 A CA 2.296 53.995 52.037 -0.565 0.000 0.631 92 A CB -0.733 17.428 19.000 -1.398 0.000 0.822 92 A HN 0.526 nan 8.150 nan 0.000 0.447 93 K N -1.743 118.623 120.400 -0.056 0.000 2.057 93 K HA -0.146 4.173 4.320 -0.000 0.000 0.207 93 K C 1.854 178.475 176.600 0.035 0.000 1.049 93 K CA 1.579 57.891 56.287 0.041 0.000 0.931 93 K CB -0.316 32.203 32.500 0.032 0.000 0.714 93 K HN 0.462 nan 8.250 nan 0.000 0.440 94 F N 1.584 121.411 119.950 -0.205 0.000 2.126 94 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 94 F C 2.078 177.809 175.800 -0.116 0.000 1.096 94 F CA 1.594 59.399 58.000 -0.325 0.000 1.255 94 F CB -0.076 38.345 39.000 -0.964 0.000 0.997 94 F HN -0.007 nan 8.300 nan 0.000 0.479 95 M N -0.112 119.576 119.600 0.146 0.000 2.117 95 M HA -0.221 4.258 4.480 -0.000 0.000 0.262 95 M C 1.762 178.329 176.300 0.444 0.000 1.065 95 M CA 1.789 57.267 55.300 0.297 0.000 1.114 95 M CB -0.686 32.218 32.600 0.506 0.000 1.361 95 M HN 0.046 nan 8.290 nan 0.000 0.408 96 D N 0.826 121.525 120.400 0.497 0.000 2.104 96 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 96 D C 1.602 178.040 176.300 0.230 0.000 0.994 96 D CA 1.347 55.624 54.000 0.463 0.000 0.830 96 D CB -0.482 40.546 40.800 0.380 0.000 0.959 96 D HN 0.314 nan 8.370 nan 0.000 0.452 97 D N 0.330 120.757 120.400 0.045 0.000 2.117 97 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 97 D C 2.037 178.283 176.300 -0.090 0.000 0.987 97 D CA 1.293 55.249 54.000 -0.074 0.000 0.829 97 D CB -0.397 40.284 40.800 -0.199 0.000 0.961 97 D HN 0.149 nan 8.370 nan 0.000 0.460 98 A N 1.118 123.832 122.820 -0.177 0.000 1.908 98 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 98 A C 2.311 180.130 177.584 0.391 0.000 1.181 98 A CA 2.290 54.325 52.037 -0.003 0.000 0.627 98 A CB -0.698 18.239 19.000 -0.105 0.000 0.818 98 A HN 0.244 nan 8.150 nan 0.000 0.445 99 A N -0.342 122.767 122.820 0.482 0.000 1.969 99 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 99 A C 2.043 179.856 177.584 0.380 0.000 1.169 99 A CA 1.705 54.022 52.037 0.466 0.000 0.635 99 A CB -0.407 18.774 19.000 0.301 0.000 0.810 99 A HN 0.550 nan 8.150 nan 0.000 0.445 100 K N 0.099 120.627 120.400 0.213 0.000 2.113 100 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 100 K C 1.474 178.107 176.600 0.055 0.000 1.047 100 K CA 1.449 57.803 56.287 0.110 0.000 0.928 100 K CB -0.246 32.285 32.500 0.052 0.000 0.716 100 K HN 0.409 nan 8.250 nan 0.000 0.446 101 N N 0.042 118.725 118.700 -0.028 0.000 2.348 101 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 101 N C 0.372 175.660 175.510 -0.369 0.000 1.019 101 N CA 1.067 53.962 53.050 -0.259 0.000 0.880 101 N CB -0.071 38.141 38.487 -0.458 0.000 0.965 101 N HN 0.035 nan 8.380 nan 0.000 0.437 102 F N 0.000 120.012 119.950 0.103 0.000 2.286 102 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 102 F CA 0.000 58.074 58.000 0.123 0.000 1.383 102 F CB 0.000 39.165 39.000 0.275 0.000 1.145 102 F HN 0.000 nan 8.300 nan 0.000 0.574