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 1aya_1_A DATA FIRST_RESID 3 DATA SEQUENCE MRRWFHPNIT GVEAENLLLT RGVDGSFLAR PSKSNPGDFT LSVRRNGAVT DATA SEQUENCE HIKIQNTGDY YDLYGGEKFA TLAELVQYYM EHHGQLKEKN GDVIELKYPL DATA SEQUENCE N 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 175.904 176.300 -0.660 0.000 1.140 3 M CA 0.000 54.933 55.300 -0.612 0.000 0.988 3 M CB 0.000 32.389 32.600 -0.351 0.000 1.302 4 R N 0.405 120.332 120.500 -0.955 0.000 3.247 4 R HA 0.398 4.739 4.340 0.000 0.000 0.284 4 R C 0.441 176.110 176.300 -1.050 0.000 0.957 4 R CA -0.046 55.531 56.100 -0.872 0.000 0.824 4 R CB 0.519 30.406 30.300 -0.688 0.000 1.367 4 R HN 1.464 nan 8.270 nan 0.000 0.529 5 R N 1.642 121.766 120.500 -0.628 0.000 2.503 5 R HA -0.114 4.226 4.340 0.000 0.000 0.220 5 R C 0.302 176.464 176.300 -0.230 0.000 1.214 5 R CA 1.945 57.827 56.100 -0.363 0.000 1.194 5 R CB -0.362 29.843 30.300 -0.158 0.000 0.776 5 R HN 0.606 nan 8.270 nan 0.000 0.497 6 W N -2.852 118.435 121.300 -0.023 0.000 2.413 6 W HA 0.313 4.974 4.660 0.000 0.000 0.288 6 W C -0.471 176.157 176.519 0.181 0.000 0.958 6 W CA -1.090 56.249 57.345 -0.009 0.000 1.333 6 W CB -0.332 29.091 29.460 -0.062 0.000 1.002 6 W HN -0.104 nan 8.180 nan 0.000 0.562 7 F N 4.528 124.361 119.950 -0.194 0.000 2.411 7 F HA 0.427 4.954 4.527 0.000 0.000 0.350 7 F C 0.039 175.781 175.800 -0.097 0.000 1.114 7 F CA -0.805 57.174 58.000 -0.035 0.000 1.135 7 F CB 0.404 39.175 39.000 -0.382 0.000 1.120 7 F HN -0.107 nan 8.300 nan 0.000 0.495 8 H N 8.300 127.015 119.070 -0.592 0.000 2.718 8 H HA 0.209 4.765 4.556 0.000 0.000 0.295 8 H C -1.840 172.970 175.328 -0.863 0.000 1.051 8 H CA -1.572 54.145 56.048 -0.552 0.000 1.260 8 H CB 1.372 31.019 29.762 -0.192 0.000 1.403 8 H HN 0.484 nan 8.280 nan 0.000 0.488 9 P HA -0.103 nan 4.420 nan 0.000 0.230 9 P C 0.311 177.548 177.300 -0.106 0.000 1.158 9 P CA 0.832 63.623 63.100 -0.515 0.000 0.769 9 P CB 0.612 32.143 31.700 -0.282 0.000 0.807 10 N N -0.057 118.598 118.700 -0.074 0.000 2.732 10 N HA 0.288 5.028 4.740 0.000 0.000 0.235 10 N C -1.622 173.896 175.510 0.013 0.000 1.466 10 N CA -0.357 52.692 53.050 -0.002 0.000 0.751 10 N CB -0.030 38.454 38.487 -0.005 0.000 1.317 10 N HN 0.022 nan 8.380 nan 0.000 0.525 11 I N 0.781 121.367 120.570 0.027 0.000 2.722 11 I HA 0.503 4.673 4.170 0.000 0.000 0.295 11 I C -0.002 176.134 176.117 0.032 0.000 1.161 11 I CA -0.464 60.849 61.300 0.022 0.000 1.032 11 I CB 2.126 40.125 38.000 -0.001 0.000 1.244 11 I HN 0.278 nan 8.210 nan 0.000 0.421 12 T N 1.973 116.540 114.554 0.022 0.000 2.897 12 T HA 0.390 4.740 4.350 0.000 0.000 0.278 12 T C 1.200 175.913 174.700 0.022 0.000 0.981 12 T CA 0.009 62.121 62.100 0.021 0.000 0.973 12 T CB 1.426 70.299 68.868 0.010 0.000 1.092 12 T HN 0.737 nan 8.240 nan 0.000 0.543 13 G N -0.125 108.674 108.800 -0.001 0.000 2.440 13 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 13 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 13 G C 1.387 176.305 174.900 0.029 0.000 1.154 13 G CA 0.917 46.000 45.100 -0.028 0.000 0.767 13 G HN 0.595 nan 8.290 nan 0.000 0.552 14 V N 0.568 120.485 119.914 0.005 0.000 2.270 14 V HA -0.160 3.960 4.120 0.000 0.000 0.245 14 V C 2.683 178.796 176.094 0.032 0.000 1.043 14 V CA 2.285 64.598 62.300 0.022 0.000 1.014 14 V CB -0.545 31.282 31.823 0.005 0.000 0.645 14 V HN 0.459 nan 8.190 nan 0.000 0.447 15 E N 0.105 120.316 120.200 0.020 0.000 2.077 15 E HA -0.207 4.143 4.350 0.000 0.000 0.193 15 E C 2.301 178.905 176.600 0.007 0.000 0.989 15 E CA 1.330 57.737 56.400 0.011 0.000 0.800 15 E CB -0.350 29.353 29.700 0.005 0.000 0.746 15 E HN 0.600 nan 8.360 nan 0.000 0.452 16 A N 1.968 124.799 122.820 0.018 0.000 1.877 16 A HA -0.265 4.055 4.320 0.000 0.000 0.216 16 A C 2.095 179.704 177.584 0.042 0.000 1.186 16 A CA 1.875 53.917 52.037 0.009 0.000 0.620 16 A CB -0.639 18.402 19.000 0.068 0.000 0.822 16 A HN 0.425 nan 8.150 nan 0.000 0.443 17 E N -0.597 119.664 120.200 0.101 0.000 2.208 17 E HA -0.150 4.200 4.350 0.000 0.000 0.193 17 E C 1.487 178.112 176.600 0.042 0.000 0.988 17 E CA 1.026 57.475 56.400 0.081 0.000 0.828 17 E CB -0.459 29.331 29.700 0.149 0.000 0.763 17 E HN 0.637 nan 8.360 nan 0.000 0.478 18 N N 0.573 119.292 118.700 0.032 0.000 2.270 18 N HA -0.097 4.643 4.740 0.000 0.000 0.181 18 N C 1.932 177.448 175.510 0.009 0.000 1.016 18 N CA 0.790 53.851 53.050 0.019 0.000 0.870 18 N CB -0.011 38.485 38.487 0.015 0.000 0.979 18 N HN 0.199 nan 8.380 nan 0.000 0.431 19 L N 1.505 122.728 121.223 0.001 0.000 2.027 19 L HA -0.024 4.316 4.340 0.000 0.000 0.206 19 L C 2.069 178.937 176.870 -0.004 0.000 1.074 19 L CA 1.267 56.102 54.840 -0.009 0.000 0.745 19 L CB -0.487 41.549 42.059 -0.038 0.000 0.898 19 L HN 0.071 nan 8.230 nan 0.000 0.433 20 L N -1.223 119.999 121.223 -0.002 0.000 2.093 20 L HA -0.186 4.154 4.340 0.000 0.000 0.208 20 L C 2.378 179.257 176.870 0.014 0.000 1.085 20 L CA 1.011 55.856 54.840 0.008 0.000 0.755 20 L CB -0.422 41.642 42.059 0.009 0.000 0.904 20 L HN 0.293 nan 8.230 nan 0.000 0.435 21 L N -1.258 119.973 121.223 0.013 0.000 2.240 21 L HA -0.094 4.246 4.340 0.000 0.000 0.211 21 L C 2.299 179.175 176.870 0.009 0.000 1.106 21 L CA 0.917 55.764 54.840 0.013 0.000 0.793 21 L CB -0.544 41.524 42.059 0.015 0.000 0.927 21 L HN 0.262 nan 8.230 nan 0.000 0.446 22 T N -1.935 112.623 114.554 0.007 0.000 2.904 22 T HA -0.059 4.291 4.350 0.000 0.000 0.243 22 T C 2.156 176.856 174.700 0.001 0.000 1.024 22 T CA 0.487 62.590 62.100 0.004 0.000 1.158 22 T CB 0.036 68.906 68.868 0.004 0.000 0.867 22 T HN 0.051 nan 8.240 nan 0.000 0.429 23 R N 0.822 121.323 120.500 0.001 0.000 2.210 23 R HA 0.414 4.754 4.340 0.000 0.000 0.203 23 R C 1.399 177.697 176.300 -0.004 0.000 1.010 23 R CA 0.202 56.300 56.100 -0.002 0.000 1.008 23 R CB -0.513 29.788 30.300 0.001 0.000 0.923 23 R HN 0.551 nan 8.270 nan 0.000 0.469 24 G N 0.076 108.881 108.800 0.007 0.000 2.547 24 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 24 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 24 G C -0.089 174.821 174.900 0.018 0.000 1.211 24 G CA 0.218 45.330 45.100 0.020 0.000 0.950 24 G HN 0.355 nan 8.290 nan 0.000 0.504 25 V N -2.593 117.346 119.914 0.041 0.000 3.158 25 V HA 0.580 4.700 4.120 0.000 0.000 0.311 25 V C -0.621 175.545 176.094 0.121 0.000 1.181 25 V CA -1.294 61.033 62.300 0.045 0.000 1.054 25 V CB 1.782 33.594 31.823 -0.019 0.000 1.085 25 V HN 0.531 nan 8.190 nan 0.000 0.446 26 D N 1.000 121.469 120.400 0.115 0.000 2.426 26 D HA 0.484 5.124 4.640 0.000 0.000 0.261 26 D C 1.004 177.440 176.300 0.226 0.000 1.245 26 D CA 2.507 56.585 54.000 0.130 0.000 0.917 26 D CB 0.385 41.239 40.800 0.090 0.000 1.123 26 D HN 1.344 nan 8.370 nan 0.000 0.508 27 G N 1.806 110.719 108.800 0.189 0.000 2.380 27 G HA2 -0.206 3.754 3.960 0.000 0.000 0.197 27 G HA3 -0.206 3.754 3.960 0.000 0.000 0.197 27 G C 0.430 175.487 174.900 0.261 0.000 1.001 27 G CA -0.151 45.036 45.100 0.145 0.000 0.668 27 G HN 0.512 nan 8.290 nan 0.000 0.483 28 S N 1.234 117.145 115.700 0.351 0.000 2.549 28 S HA 0.643 5.113 4.470 0.000 0.000 0.283 28 S C -0.211 174.548 174.600 0.266 0.000 1.320 28 S CA 0.677 59.046 58.200 0.281 0.000 1.058 28 S CB 0.366 63.668 63.200 0.171 0.000 0.882 28 S HN 1.243 nan 8.310 nan 0.000 0.498 29 F N 0.687 120.691 119.950 0.090 0.000 2.685 29 F HA 0.870 5.397 4.527 0.000 0.000 0.315 29 F C -1.502 174.380 175.800 0.137 0.000 1.126 29 F CA -1.631 56.404 58.000 0.057 0.000 0.950 29 F CB 0.768 39.765 39.000 -0.005 0.000 1.360 29 F HN 0.425 nan 8.300 nan 0.000 0.469 30 L N -0.258 121.118 121.223 0.255 0.000 2.720 30 L HA 1.027 5.367 4.340 0.000 0.000 0.261 30 L C -1.287 175.851 176.870 0.447 0.000 1.046 30 L CA -1.412 53.615 54.840 0.313 0.000 0.886 30 L CB 1.308 43.436 42.059 0.115 0.000 1.493 30 L HN 1.158 nan 8.230 nan 0.000 0.407 31 A N 0.501 123.683 122.820 0.604 0.000 2.350 31 A HA 1.020 5.340 4.320 0.000 0.000 0.324 31 A C -0.573 177.372 177.584 0.602 0.000 1.118 31 A CA -0.592 51.798 52.037 0.589 0.000 0.783 31 A CB 1.311 20.736 19.000 0.708 0.000 1.236 31 A HN 0.963 nan 8.150 nan 0.000 0.457 32 R N 1.420 122.246 120.500 0.543 0.000 2.817 32 R HA 0.709 5.049 4.340 0.000 0.000 0.268 32 R C -3.107 173.588 176.300 0.659 0.000 1.027 32 R CA -2.032 54.352 56.100 0.474 0.000 0.928 32 R CB 1.265 31.718 30.300 0.255 0.000 1.228 32 R HN 0.405 nan 8.270 nan 0.000 0.469 33 P HA -0.089 nan 4.420 nan 0.000 0.265 33 P C -0.539 176.857 177.300 0.158 0.000 1.187 33 P CA 0.166 63.453 63.100 0.311 0.000 0.766 33 P CB 0.978 32.808 31.700 0.216 0.000 0.820 34 S N 1.807 117.533 115.700 0.043 0.000 2.489 34 S HA 0.106 4.576 4.470 0.000 0.000 0.277 34 S C 1.289 175.894 174.600 0.009 0.000 1.230 34 S CA -0.640 57.584 58.200 0.041 0.000 1.053 34 S CB 0.183 63.400 63.200 0.029 0.000 0.955 34 S HN 0.480 nan 8.310 nan 0.000 0.488 35 K N 3.214 123.619 120.400 0.009 0.000 2.103 35 K HA -0.063 4.257 4.320 0.000 0.000 0.204 35 K C 1.790 178.384 176.600 -0.010 0.000 1.052 35 K CA 1.727 58.011 56.287 -0.004 0.000 0.945 35 K CB -0.303 32.190 32.500 -0.012 0.000 0.722 35 K HN 0.704 nan 8.250 nan 0.000 0.443 36 S N 0.148 115.844 115.700 -0.008 0.000 2.406 36 S HA -0.051 4.419 4.470 0.000 0.000 0.228 36 S C 0.323 174.920 174.600 -0.006 0.000 1.020 36 S CA 0.620 58.815 58.200 -0.009 0.000 0.965 36 S CB -0.181 63.014 63.200 -0.010 0.000 0.798 36 S HN 0.311 nan 8.310 nan 0.000 0.488 37 N N 2.066 120.765 118.700 -0.002 0.000 2.682 37 N HA 0.395 5.135 4.740 0.000 0.000 0.252 37 N C -3.263 172.221 175.510 -0.043 0.000 1.081 37 N CA -1.486 51.557 53.050 -0.011 0.000 0.844 37 N CB 1.587 40.083 38.487 0.015 0.000 1.167 37 N HN 0.081 nan 8.380 nan 0.000 0.523 38 P HA 0.072 nan 4.420 nan 0.000 0.262 38 P C 0.962 178.206 177.300 -0.094 0.000 1.182 38 P CA 0.858 63.922 63.100 -0.059 0.000 0.761 38 P CB 0.763 32.444 31.700 -0.033 0.000 0.795 39 G N 1.952 110.661 108.800 -0.153 0.000 2.254 39 G HA2 -0.158 3.802 3.960 0.000 0.000 0.225 39 G HA3 -0.158 3.802 3.960 0.000 0.000 0.225 39 G C 0.016 174.676 174.900 -0.400 0.000 1.003 39 G CA -0.271 44.709 45.100 -0.199 0.000 0.622 39 G HN 0.500 nan 8.290 nan 0.000 0.507 40 D N -0.239 119.928 120.400 -0.389 0.000 2.440 40 D HA 0.765 5.405 4.640 0.000 0.000 0.258 40 D C -0.168 175.751 176.300 -0.634 0.000 1.092 40 D CA -0.160 53.592 54.000 -0.414 0.000 1.016 40 D CB 0.918 41.657 40.800 -0.103 0.000 1.141 40 D HN 0.054 nan 8.370 nan 0.000 0.552 41 F N -0.647 119.425 119.950 0.203 0.000 2.598 41 F HA 0.517 5.044 4.527 0.000 0.000 0.327 41 F C 0.609 176.537 175.800 0.213 0.000 1.057 41 F CA -0.519 57.623 58.000 0.237 0.000 0.957 41 F CB 2.013 41.168 39.000 0.258 0.000 1.278 41 F HN -0.104 nan 8.300 nan 0.000 0.484 42 T N 2.157 116.970 114.554 0.432 0.000 2.900 42 T HA 0.577 4.928 4.350 0.000 0.000 0.295 42 T C -0.942 173.945 174.700 0.311 0.000 1.044 42 T CA -0.610 61.675 62.100 0.309 0.000 0.995 42 T CB 1.507 70.524 68.868 0.249 0.000 1.072 42 T HN 0.327 nan 8.240 nan 0.000 0.473 43 L N 2.301 123.660 121.223 0.227 0.000 2.307 43 L HA 0.595 4.935 4.340 0.000 0.000 0.282 43 L C -0.023 176.944 176.870 0.162 0.000 1.051 43 L CA -0.461 54.488 54.840 0.181 0.000 0.804 43 L CB 1.536 43.630 42.059 0.059 0.000 1.197 43 L HN 0.599 nan 8.230 nan 0.000 0.431 44 S N 2.354 118.145 115.700 0.152 0.000 2.502 44 S HA 0.731 5.201 4.470 0.000 0.000 0.304 44 S C -0.637 173.973 174.600 0.017 0.000 1.097 44 S CA -0.636 57.561 58.200 -0.006 0.000 1.045 44 S CB 2.139 65.370 63.200 0.050 0.000 1.019 44 S HN 0.255 nan 8.310 nan 0.000 0.481 45 V N 2.648 122.521 119.914 -0.068 0.000 2.760 45 V HA 0.537 4.658 4.120 0.000 0.000 0.309 45 V C -0.313 175.765 176.094 -0.027 0.000 1.077 45 V CA -1.047 61.262 62.300 0.016 0.000 0.910 45 V CB 1.965 33.780 31.823 -0.012 0.000 1.008 45 V HN 0.817 nan 8.190 nan 0.000 0.424 46 R N 4.913 125.430 120.500 0.029 0.000 2.210 46 R HA 0.622 4.962 4.340 0.000 0.000 0.338 46 R C -0.194 176.123 176.300 0.028 0.000 1.062 46 R CA -0.128 55.985 56.100 0.021 0.000 0.902 46 R CB 0.309 30.639 30.300 0.050 0.000 1.050 46 R HN 0.837 nan 8.270 nan 0.000 0.461 47 R N 3.678 124.180 120.500 0.003 0.000 2.626 47 R HA 0.466 4.807 4.340 0.000 0.000 0.274 47 R C -0.568 175.732 176.300 0.001 0.000 1.031 47 R CA -1.067 55.035 56.100 0.004 0.000 0.898 47 R CB 0.949 31.241 30.300 -0.012 0.000 1.222 47 R HN 0.625 nan 8.270 nan 0.000 0.455 48 N N 0.676 119.380 118.700 0.006 0.000 1.347 48 N HA -0.239 4.501 4.740 0.000 0.000 0.148 48 N C 0.589 176.104 175.510 0.008 0.000 0.780 48 N CA 2.102 55.156 53.050 0.006 0.000 1.015 48 N CB -1.409 37.079 38.487 0.001 0.000 1.262 48 N HN 0.930 nan 8.380 nan 0.000 0.496 49 G N 0.254 109.058 108.800 0.007 0.000 4.044 49 G HA2 0.679 4.640 3.960 0.000 0.000 0.297 49 G HA3 0.679 4.640 3.960 0.000 0.000 0.297 49 G C -0.046 174.860 174.900 0.009 0.000 1.101 49 G CA 1.072 46.178 45.100 0.009 0.000 0.884 49 G HN 0.810 nan 8.290 nan 0.000 0.538 50 A N -0.789 122.034 122.820 0.005 0.000 2.535 50 A HA 0.837 5.157 4.320 0.000 0.000 0.296 50 A C -1.686 175.891 177.584 -0.012 0.000 1.248 50 A CA -0.490 51.549 52.037 0.003 0.000 0.686 50 A CB 1.210 20.213 19.000 0.005 0.000 1.315 50 A HN 0.441 nan 8.150 nan 0.000 0.460 51 V N 0.892 120.789 119.914 -0.029 0.000 2.487 51 V HA 0.550 4.670 4.120 0.000 0.000 0.298 51 V C -0.229 175.756 176.094 -0.181 0.000 1.028 51 V CA -0.371 61.866 62.300 -0.105 0.000 0.860 51 V CB 1.492 33.254 31.823 -0.103 0.000 0.991 51 V HN 0.847 nan 8.190 nan 0.000 0.427 52 T N 4.653 119.082 114.554 -0.207 0.000 2.806 52 T HA 0.460 4.810 4.350 0.000 0.000 0.290 52 T C -0.494 174.015 174.700 -0.319 0.000 0.966 52 T CA -0.232 61.760 62.100 -0.181 0.000 1.060 52 T CB 0.154 68.968 68.868 -0.089 0.000 0.927 52 T HN 0.596 nan 8.240 nan 0.000 0.485 53 H N 2.948 122.034 119.070 0.026 0.000 2.505 53 H HA 0.452 5.008 4.556 0.000 0.000 0.338 53 H C -0.501 174.848 175.328 0.035 0.000 1.057 53 H CA -0.507 55.565 56.048 0.040 0.000 1.202 53 H CB 1.338 31.126 29.762 0.043 0.000 1.466 53 H HN 0.440 nan 8.280 nan 0.000 0.499 54 I N 3.072 123.724 120.570 0.136 0.000 2.389 54 I HA 0.217 4.387 4.170 0.000 0.000 0.288 54 I C 0.201 176.411 176.117 0.155 0.000 0.999 54 I CA -0.657 60.702 61.300 0.098 0.000 1.129 54 I CB 1.678 39.687 38.000 0.015 0.000 1.288 54 I HN 0.203 nan 8.210 nan 0.000 0.444 55 K N 6.101 126.614 120.400 0.188 0.000 2.237 55 K HA 0.557 4.877 4.320 0.000 0.000 0.270 55 K C -0.717 176.078 176.600 0.325 0.000 1.015 55 K CA -0.260 56.190 56.287 0.271 0.000 0.949 55 K CB 1.216 33.892 32.500 0.294 0.000 0.976 55 K HN 0.482 nan 8.250 nan 0.000 0.472 56 I N 2.437 123.172 120.570 0.276 0.000 2.389 56 I HA 0.109 4.279 4.170 0.000 0.000 0.288 56 I C -0.105 176.034 176.117 0.036 0.000 0.999 56 I CA -0.698 60.714 61.300 0.187 0.000 1.129 56 I CB 1.802 39.969 38.000 0.278 0.000 1.288 56 I HN 0.526 nan 8.210 nan 0.000 0.444 57 Q N 5.925 125.515 119.800 -0.350 0.000 2.288 57 Q HA 0.171 4.511 4.340 0.000 0.000 0.258 57 Q C -0.638 175.182 176.000 -0.300 0.000 0.957 57 Q CA -0.344 55.098 55.803 -0.602 0.000 0.919 57 Q CB 0.920 28.956 28.738 -1.172 0.000 1.185 57 Q HN 0.548 nan 8.270 nan 0.000 0.408 58 N N 2.544 121.040 118.700 -0.341 0.000 2.469 58 N HA 0.085 4.825 4.740 0.000 0.000 0.253 58 N C 0.291 175.507 175.510 -0.490 0.000 0.970 58 N CA -0.072 52.616 53.050 -0.604 0.000 0.940 58 N CB 1.556 39.618 38.487 -0.709 0.000 1.128 58 N HN 0.766 nan 8.380 nan 0.000 0.503 59 T N 0.463 114.655 114.554 -0.603 0.000 2.985 59 T HA 0.170 4.520 4.350 0.000 0.000 0.266 59 T C 1.253 175.725 174.700 -0.380 0.000 1.076 59 T CA 1.055 62.836 62.100 -0.532 0.000 1.135 59 T CB -0.072 68.285 68.868 -0.853 0.000 0.890 59 T HN 0.654 nan 8.240 nan 0.000 0.480 60 G N 0.443 109.014 108.800 -0.382 0.000 2.231 60 G HA2 -0.171 3.789 3.960 0.000 0.000 0.206 60 G HA3 -0.171 3.789 3.960 0.000 0.000 0.206 60 G C 0.621 175.406 174.900 -0.191 0.000 0.996 60 G CA 0.364 45.321 45.100 -0.239 0.000 0.645 60 G HN 0.516 nan 8.290 nan 0.000 0.498 61 D N -1.207 119.033 120.400 -0.267 0.000 2.531 61 D HA 0.271 4.911 4.640 0.000 0.000 0.263 61 D C 0.820 177.125 176.300 0.007 0.000 1.057 61 D CA 1.431 55.376 54.000 -0.091 0.000 0.909 61 D CB 0.755 41.569 40.800 0.023 0.000 1.236 61 D HN 0.630 nan 8.370 nan 0.000 0.494 62 Y N -1.470 118.790 120.300 -0.068 0.000 2.744 62 Y HA 0.596 5.146 4.550 0.000 0.000 0.330 62 Y C -1.723 174.163 175.900 -0.023 0.000 1.263 62 Y CA -1.580 56.532 58.100 0.019 0.000 1.065 62 Y CB 0.472 38.938 38.460 0.009 0.000 1.306 62 Y HN -0.326 nan 8.280 nan 0.000 0.459 63 Y N 1.209 121.676 120.300 0.277 0.000 2.429 63 Y HA 0.606 5.156 4.550 0.000 0.000 0.342 63 Y C -0.474 175.630 175.900 0.339 0.000 1.004 63 Y CA -0.573 57.650 58.100 0.206 0.000 1.075 63 Y CB 1.865 40.446 38.460 0.202 0.000 1.214 63 Y HN 0.808 nan 8.280 nan 0.000 0.455 64 D N -0.036 120.579 120.400 0.359 0.000 2.779 64 D HA 0.187 4.827 4.640 0.000 0.000 0.331 64 D C -1.560 174.833 176.300 0.155 0.000 1.331 64 D CA -0.656 53.536 54.000 0.321 0.000 0.866 64 D CB 0.751 41.706 40.800 0.259 0.000 1.409 64 D HN 0.450 nan 8.370 nan 0.000 0.486 65 L N 0.715 122.043 121.223 0.174 0.000 2.923 65 L HA 0.299 4.639 4.340 0.000 0.000 0.231 65 L C -0.381 176.616 176.870 0.211 0.000 1.300 65 L CA -0.761 54.162 54.840 0.138 0.000 1.184 65 L CB -1.109 40.992 42.059 0.071 0.000 1.511 65 L HN 0.381 nan 8.230 nan 0.000 0.448 66 Y N -0.009 120.360 120.300 0.114 0.000 3.001 66 Y HA -0.198 4.352 4.550 0.000 0.000 0.207 66 Y C 1.196 177.145 175.900 0.082 0.000 1.231 66 Y CA 1.108 59.262 58.100 0.090 0.000 1.024 66 Y CB -1.463 37.031 38.460 0.057 0.000 1.267 66 Y HN 0.685 nan 8.280 nan 0.000 0.501 67 G N -2.199 106.703 108.800 0.168 0.000 2.347 67 G HA2 0.538 4.498 3.960 0.000 0.000 0.341 67 G HA3 0.538 4.498 3.960 0.000 0.000 0.341 67 G C 0.044 175.007 174.900 0.106 0.000 1.287 67 G CA 0.067 45.238 45.100 0.118 0.000 0.984 67 G HN 1.697 nan 8.290 nan 0.000 0.526 68 G N -1.506 107.335 108.800 0.069 0.000 2.642 68 G HA2 0.480 4.441 3.960 0.000 0.000 0.231 68 G HA3 0.480 4.441 3.960 0.000 0.000 0.231 68 G C 0.434 175.312 174.900 -0.036 0.000 1.338 68 G CA 1.284 46.429 45.100 0.075 0.000 0.883 68 G HN 2.668 nan 8.290 nan 0.000 0.570 69 E N 0.344 120.482 120.200 -0.104 0.000 2.398 69 E HA 0.522 4.872 4.350 0.000 0.000 0.263 69 E C 0.637 176.870 176.600 -0.612 0.000 1.046 69 E CA 0.920 57.028 56.400 -0.487 0.000 0.908 69 E CB 0.226 29.423 29.700 -0.838 0.000 0.963 69 E HN 0.761 nan 8.360 nan 0.000 0.431 70 K N 0.182 120.069 120.400 -0.855 0.000 2.156 70 K HA 0.765 5.085 4.320 0.000 0.000 0.250 70 K C -1.101 174.902 176.600 -0.994 0.000 0.955 70 K CA -0.466 55.450 56.287 -0.618 0.000 0.855 70 K CB 1.334 33.418 32.500 -0.695 0.000 1.101 70 K HN 0.500 nan 8.250 nan 0.000 0.434 71 F N -0.660 119.313 119.950 0.039 0.000 2.601 71 F HA 0.342 4.869 4.527 0.000 0.000 0.309 71 F C 0.789 176.687 175.800 0.163 0.000 1.089 71 F CA -1.033 56.983 58.000 0.026 0.000 0.940 71 F CB 1.648 40.630 39.000 -0.030 0.000 1.273 71 F HN 0.607 nan 8.300 nan 0.000 0.450 72 A N 0.244 123.225 122.820 0.269 0.000 1.929 72 A HA 0.134 4.454 4.320 0.000 0.000 0.216 72 A C 0.937 178.677 177.584 0.259 0.000 1.176 72 A CA 1.710 53.896 52.037 0.248 0.000 0.628 72 A CB -0.660 18.425 19.000 0.142 0.000 0.816 72 A HN 0.749 nan 8.150 nan 0.000 0.444 73 T N -4.592 110.020 114.554 0.096 0.000 2.930 73 T HA 0.491 4.841 4.350 0.000 0.000 0.290 73 T C 0.668 175.079 174.700 -0.482 0.000 1.052 73 T CA -0.157 61.856 62.100 -0.144 0.000 1.017 73 T CB 1.251 70.079 68.868 -0.067 0.000 1.137 73 T HN 0.197 nan 8.240 nan 0.000 0.511 74 L N 1.674 122.387 121.223 -0.849 0.000 2.083 74 L HA 0.197 4.537 4.340 0.000 0.000 0.209 74 L C 2.674 179.384 176.870 -0.267 0.000 1.083 74 L CA 2.372 56.789 54.840 -0.705 0.000 0.752 74 L CB -1.260 40.413 42.059 -0.644 0.000 0.899 74 L HN 0.927 nan 8.230 nan 0.000 0.433 75 A N -0.745 122.022 122.820 -0.089 0.000 1.972 75 A HA -0.212 4.108 4.320 0.000 0.000 0.219 75 A C 2.151 179.721 177.584 -0.023 0.000 1.169 75 A CA 1.763 53.893 52.037 0.155 0.000 0.635 75 A CB -0.584 18.503 19.000 0.146 0.000 0.810 75 A HN 0.638 nan 8.150 nan 0.000 0.446 76 E N -0.379 119.755 120.200 -0.110 0.000 2.106 76 E HA -0.142 4.208 4.350 0.000 0.000 0.192 76 E C 1.964 178.173 176.600 -0.652 0.000 0.984 76 E CA 0.735 57.043 56.400 -0.154 0.000 0.806 76 E CB -0.229 29.508 29.700 0.061 0.000 0.750 76 E HN 0.507 nan 8.360 nan 0.000 0.458 77 L N 1.255 121.941 121.223 -0.895 0.000 1.956 77 L HA -0.194 4.146 4.340 0.000 0.000 0.216 77 L C 2.283 178.774 176.870 -0.632 0.000 1.073 77 L CA 1.836 55.930 54.840 -1.244 0.000 0.762 77 L CB -0.886 40.906 42.059 -0.445 0.000 0.889 77 L HN 0.043 nan 8.230 nan 0.000 0.433 78 V N 0.087 119.737 119.914 -0.439 0.000 2.358 78 V HA -0.293 3.827 4.120 0.000 0.000 0.246 78 V C 2.689 178.587 176.094 -0.327 0.000 1.047 78 V CA 1.893 63.921 62.300 -0.453 0.000 1.035 78 V CB -0.696 30.543 31.823 -0.972 0.000 0.658 78 V HN 0.591 nan 8.190 nan 0.000 0.452 79 Q N -0.927 118.739 119.800 -0.224 0.000 2.084 79 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 79 Q C 2.249 178.199 176.000 -0.084 0.000 0.978 79 Q CA 2.210 57.967 55.803 -0.077 0.000 0.844 79 Q CB -0.271 28.474 28.738 0.011 0.000 0.898 79 Q HN 0.750 nan 8.270 nan 0.000 0.426 80 Y N -0.060 120.050 120.300 -0.317 0.000 2.070 80 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 80 Y C 1.688 177.435 175.900 -0.256 0.000 1.148 80 Y CA 2.152 60.051 58.100 -0.335 0.000 1.125 80 Y CB -0.548 37.524 38.460 -0.647 0.000 0.975 80 Y HN 0.182 nan 8.280 nan 0.000 0.492 81 Y N -0.497 119.756 120.300 -0.079 0.000 2.333 81 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 81 Y C 2.570 178.342 175.900 -0.213 0.000 1.144 81 Y CA 1.537 59.559 58.100 -0.130 0.000 1.228 81 Y CB -0.603 37.778 38.460 -0.132 0.000 0.985 81 Y HN 0.221 nan 8.280 nan 0.000 0.542 82 M N -0.203 119.322 119.600 -0.125 0.000 2.099 82 M HA -0.206 4.274 4.480 0.000 0.000 0.262 82 M C 2.064 178.319 176.300 -0.074 0.000 1.067 82 M CA 2.073 57.290 55.300 -0.139 0.000 1.124 82 M CB -0.243 32.297 32.600 -0.101 0.000 1.353 82 M HN 0.366 nan 8.290 nan 0.000 0.410 83 E N -1.066 119.076 120.200 -0.096 0.000 2.190 83 E HA -0.062 4.288 4.350 0.000 0.000 0.191 83 E C -0.022 176.357 176.600 -0.367 0.000 0.978 83 E CA 0.509 56.804 56.400 -0.174 0.000 0.839 83 E CB -0.443 29.137 29.700 -0.200 0.000 0.787 83 E HN 0.502 nan 8.360 nan 0.000 0.473 84 H N 2.186 121.003 119.070 -0.423 0.000 3.089 84 H HA 0.136 4.692 4.556 0.000 0.000 0.262 84 H C -0.500 174.738 175.328 -0.149 0.000 1.160 84 H CA -0.296 55.499 56.048 -0.421 0.000 1.482 84 H CB -0.267 29.016 29.762 -0.798 0.000 1.511 84 H HN 0.131 nan 8.280 nan 0.000 0.483 85 H N 1.811 120.797 119.070 -0.139 0.000 3.034 85 H HA 0.118 4.675 4.556 0.000 0.000 0.324 85 H C 1.664 176.978 175.328 -0.023 0.000 1.015 85 H CA 0.777 56.780 56.048 -0.075 0.000 1.429 85 H CB 0.224 29.941 29.762 -0.075 0.000 1.429 85 H HN 1.013 nan 8.280 nan 0.000 0.585 86 G N 3.004 111.874 108.800 0.116 0.000 2.184 86 G HA2 -0.311 3.650 3.960 0.000 0.000 0.264 86 G HA3 -0.311 3.650 3.960 0.000 0.000 0.264 86 G C 1.185 176.152 174.900 0.111 0.000 0.975 86 G CA 0.451 45.601 45.100 0.083 0.000 0.642 86 G HN 0.558 nan 8.290 nan 0.000 0.536 87 Q N -0.754 119.146 119.800 0.166 0.000 2.331 87 Q HA 0.265 4.606 4.340 0.000 0.000 0.203 87 Q C 1.497 177.690 176.000 0.322 0.000 0.944 87 Q CA 0.336 56.301 55.803 0.269 0.000 0.892 87 Q CB 0.448 29.395 28.738 0.348 0.000 0.983 87 Q HN 0.589 nan 8.270 nan 0.000 0.482 88 L N 1.888 123.245 121.223 0.224 0.000 2.265 88 L HA 0.261 4.601 4.340 0.000 0.000 0.288 88 L C -0.499 176.366 176.870 -0.009 0.000 1.058 88 L CA 0.109 54.955 54.840 0.010 0.000 0.809 88 L CB 0.710 42.683 42.059 -0.143 0.000 1.179 88 L HN -0.110 nan 8.230 nan 0.000 0.429 89 K N 3.241 123.630 120.400 -0.018 0.000 2.464 89 K HA 0.364 4.684 4.320 0.000 0.000 0.253 89 K C -0.878 175.710 176.600 -0.021 0.000 0.933 89 K CA -0.768 55.515 56.287 -0.008 0.000 0.801 89 K CB 2.581 35.094 32.500 0.021 0.000 1.271 89 K HN 0.516 nan 8.250 nan 0.000 0.430 90 E N 1.611 121.799 120.200 -0.019 0.000 2.410 90 E HA -0.034 4.316 4.350 0.000 0.000 0.255 90 E C 0.783 177.383 176.600 -0.001 0.000 1.194 90 E CA -0.106 56.286 56.400 -0.014 0.000 0.955 90 E CB 0.676 30.369 29.700 -0.012 0.000 0.988 90 E HN 0.443 nan 8.360 nan 0.000 0.461 91 K N 1.542 121.944 120.400 0.003 0.000 2.089 91 K HA -0.267 4.053 4.320 0.000 0.000 0.210 91 K C 1.430 178.034 176.600 0.008 0.000 1.048 91 K CA 2.176 58.467 56.287 0.008 0.000 0.926 91 K CB -0.204 32.299 32.500 0.005 0.000 0.714 91 K HN 0.485 nan 8.250 nan 0.000 0.448 92 N N -0.792 117.910 118.700 0.004 0.000 2.571 92 N HA -0.026 4.714 4.740 0.000 0.000 0.189 92 N C 1.050 176.563 175.510 0.006 0.000 1.154 92 N CA 1.340 54.393 53.050 0.004 0.000 0.907 92 N CB 0.280 38.768 38.487 0.002 0.000 0.977 92 N HN 0.438 nan 8.380 nan 0.000 0.449 93 G N -0.844 107.960 108.800 0.007 0.000 2.232 93 G HA2 -0.278 3.682 3.960 0.000 0.000 0.226 93 G HA3 -0.278 3.682 3.960 0.000 0.000 0.226 93 G C -0.367 174.536 174.900 0.005 0.000 0.996 93 G CA 0.073 45.179 45.100 0.009 0.000 0.626 93 G HN 0.613 nan 8.290 nan 0.000 0.509 94 D N 1.295 121.694 120.400 -0.000 0.000 2.458 94 D HA 0.378 5.018 4.640 0.000 0.000 0.243 94 D C 1.020 177.314 176.300 -0.010 0.000 1.146 94 D CA 0.002 53.999 54.000 -0.005 0.000 0.877 94 D CB 1.149 41.944 40.800 -0.008 0.000 1.176 94 D HN 0.243 nan 8.370 nan 0.000 0.461 95 V N 5.384 125.291 119.914 -0.011 0.000 2.585 95 V HA 0.052 4.172 4.120 0.000 0.000 0.296 95 V C 0.800 176.873 176.094 -0.035 0.000 1.035 95 V CA 0.048 62.338 62.300 -0.017 0.000 1.084 95 V CB 0.451 32.264 31.823 -0.017 0.000 0.953 95 V HN 0.388 nan 8.190 nan 0.000 0.483 96 I N 4.856 125.396 120.570 -0.051 0.000 2.359 96 I HA 0.398 4.568 4.170 0.000 0.000 0.294 96 I C 0.182 176.241 176.117 -0.096 0.000 0.987 96 I CA -0.266 60.988 61.300 -0.077 0.000 1.225 96 I CB 1.358 39.295 38.000 -0.104 0.000 1.366 96 I HN 0.614 nan 8.210 nan 0.000 0.466 97 E N 5.546 125.684 120.200 -0.103 0.000 2.151 97 E HA 0.376 4.726 4.350 0.000 0.000 0.275 97 E C -1.132 175.359 176.600 -0.181 0.000 0.936 97 E CA -0.814 55.505 56.400 -0.135 0.000 0.777 97 E CB 1.969 31.594 29.700 -0.125 0.000 1.108 97 E HN 0.304 nan 8.360 nan 0.000 0.401 98 L N 4.512 125.565 121.223 -0.282 0.000 2.407 98 L HA 0.204 4.544 4.340 0.000 0.000 0.261 98 L C 0.461 177.182 176.870 -0.247 0.000 1.108 98 L CA 0.518 55.024 54.840 -0.556 0.000 0.995 98 L CB 0.016 41.571 42.059 -0.841 0.000 1.349 98 L HN 0.468 nan 8.230 nan 0.000 0.423 99 K N 1.606 121.972 120.400 -0.056 0.000 2.225 99 K HA 0.213 4.533 4.320 0.000 0.000 0.204 99 K C -0.516 175.956 176.600 -0.213 0.000 1.047 99 K CA 0.586 56.690 56.287 -0.305 0.000 0.970 99 K CB 0.336 32.312 32.500 -0.873 0.000 0.939 99 K HN 0.088 nan 8.250 nan 0.000 0.472 100 Y N 1.846 122.320 120.300 0.291 0.000 2.478 100 Y HA 0.312 4.862 4.550 0.000 0.000 0.329 100 Y C -2.582 173.204 175.900 -0.189 0.000 0.967 100 Y CA -3.823 54.330 58.100 0.087 0.000 1.255 100 Y CB 0.480 38.970 38.460 0.049 0.000 1.103 100 Y HN -0.044 nan 8.280 nan 0.000 0.497 101 P HA -0.030 nan 4.420 nan 0.000 0.265 101 P C -0.354 176.851 177.300 -0.159 0.000 1.222 101 P CA 0.161 62.970 63.100 -0.484 0.000 0.767 101 P CB 0.665 32.346 31.700 -0.031 0.000 0.801 102 L N 5.147 126.276 121.223 -0.158 0.000 2.265 102 L HA 0.273 4.613 4.340 0.000 0.000 0.288 102 L C 0.751 177.706 176.870 0.142 0.000 1.058 102 L CA 0.393 55.249 54.840 0.028 0.000 0.809 102 L CB -0.300 41.784 42.059 0.043 0.000 1.179 102 L HN 0.679 nan 8.230 nan 0.000 0.429 103 N N 0.000 118.722 118.700 0.037 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 103 N CB 0.000 38.506 38.487 0.032 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667