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 2wv6_1_I DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAGYREMVII SFANGATFQV DATA SEQUENCE EXXXXXXXXX XKRPLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.325 nan 4.420 nan 0.000 0.267 2 P C 0.045 177.348 177.300 0.005 0.000 1.200 2 P CA 0.174 63.275 63.100 0.003 0.000 0.772 2 P CB 0.448 32.155 31.700 0.012 0.000 0.855 3 Q N 0.682 120.482 119.800 0.000 0.000 2.281 3 Q HA 0.092 4.432 4.340 0.000 0.000 0.215 3 Q C -0.027 175.973 176.000 -0.001 0.000 0.867 3 Q CA 0.065 55.869 55.803 0.000 0.000 0.940 3 Q CB 0.164 28.901 28.738 -0.002 0.000 1.111 3 Q HN 0.622 nan 8.270 nan 0.000 0.513 4 N N -1.923 116.776 118.700 -0.002 0.000 3.106 4 N HA 0.086 4.826 4.740 0.000 0.000 0.253 4 N C -0.167 175.340 175.510 -0.006 0.000 1.506 4 N CA -0.702 52.345 53.050 -0.005 0.000 0.876 4 N CB 0.053 38.535 38.487 -0.008 0.000 1.452 4 N HN -0.067 nan 8.380 nan 0.000 0.542 5 I N -0.376 120.187 120.570 -0.011 0.000 2.394 5 I HA -0.193 3.977 4.170 0.000 0.000 0.251 5 I C 0.998 177.103 176.117 -0.020 0.000 1.136 5 I CA 1.540 62.829 61.300 -0.017 0.000 1.425 5 I CB -0.140 37.843 38.000 -0.027 0.000 1.079 5 I HN 0.691 nan 8.210 nan 0.000 0.425 6 T N 0.498 115.038 114.554 -0.022 0.000 2.708 6 T HA -0.198 4.152 4.350 0.000 0.000 0.266 6 T C 1.651 176.338 174.700 -0.021 0.000 1.037 6 T CA 1.744 63.829 62.100 -0.026 0.000 1.146 6 T CB -0.295 68.557 68.868 -0.027 0.000 0.865 6 T HN 0.474 nan 8.240 nan 0.000 0.435 7 E N 0.917 121.107 120.200 -0.017 0.000 2.077 7 E HA -0.120 4.230 4.350 0.000 0.000 0.193 7 E C 2.287 178.879 176.600 -0.014 0.000 0.989 7 E CA 1.255 57.644 56.400 -0.018 0.000 0.800 7 E CB -0.360 29.331 29.700 -0.015 0.000 0.746 7 E HN 0.479 nan 8.360 nan 0.000 0.452 8 L N -0.482 120.746 121.223 0.007 0.000 2.093 8 L HA -0.052 4.288 4.340 0.000 0.000 0.208 8 L C 2.355 179.273 176.870 0.080 0.000 1.085 8 L CA 1.495 56.364 54.840 0.048 0.000 0.755 8 L CB -0.891 41.211 42.059 0.072 0.000 0.904 8 L HN 0.095 nan 8.230 nan 0.000 0.435 9 c N 0.639 119.258 118.600 0.033 0.000 2.435 9 c HA -0.090 4.480 4.570 0.000 0.000 0.279 9 c C 3.260 177.362 174.090 0.021 0.000 1.321 9 c CA 1.072 57.415 56.329 0.023 0.000 1.752 9 c CB -1.281 41.206 42.510 -0.038 0.000 1.959 9 c HN 0.873 nan 8.230 nan 0.000 0.500 10 S N -0.037 115.655 115.700 -0.014 0.000 2.474 10 S HA -0.083 4.387 4.470 0.000 0.000 0.235 10 S C 1.431 175.984 174.600 -0.078 0.000 0.997 10 S CA 1.227 59.408 58.200 -0.032 0.000 0.949 10 S CB -0.511 62.668 63.200 -0.036 0.000 0.766 10 S HN 0.669 nan 8.310 nan 0.000 0.517 11 E N 0.248 120.349 120.200 -0.166 0.000 2.481 11 E HA 0.181 4.531 4.350 0.000 0.000 0.195 11 E C -0.648 175.542 176.600 -0.683 0.000 1.047 11 E CA 0.307 56.441 56.400 -0.443 0.000 0.867 11 E CB -0.020 29.321 29.700 -0.599 0.000 0.858 11 E HN 0.729 nan 8.360 nan 0.000 0.513 12 Y N -0.891 119.439 120.300 0.051 0.000 2.524 12 Y HA 0.284 4.834 4.550 0.000 0.000 0.344 12 Y C 0.320 176.332 175.900 0.187 0.000 1.012 12 Y CA -1.300 56.874 58.100 0.124 0.000 1.068 12 Y CB 0.984 39.511 38.460 0.113 0.000 1.249 12 Y HN -0.124 nan 8.280 nan 0.000 0.468 13 H N 3.577 122.839 119.070 0.320 0.000 2.848 13 H HA 0.149 4.705 4.556 0.000 0.000 0.317 13 H C 0.028 175.526 175.328 0.283 0.000 1.046 13 H CA 0.064 56.251 56.048 0.231 0.000 1.470 13 H CB 0.161 30.044 29.762 0.202 0.000 1.483 13 H HN 0.614 nan 8.280 nan 0.000 0.548 14 N N 1.937 120.621 118.700 -0.028 0.000 2.747 14 N HA -0.202 4.538 4.740 0.000 0.000 0.249 14 N C -0.521 175.063 175.510 0.123 0.000 1.107 14 N CA 1.278 54.319 53.050 -0.015 0.000 0.707 14 N CB -1.576 36.866 38.487 -0.076 0.000 1.054 14 N HN 0.768 nan 8.380 nan 0.000 0.555 15 T N -2.290 112.293 114.554 0.048 0.000 2.944 15 T HA 0.662 5.012 4.350 0.000 0.000 0.284 15 T C 0.124 174.798 174.700 -0.044 0.000 1.010 15 T CA -0.670 61.381 62.100 -0.082 0.000 1.025 15 T CB 2.849 71.565 68.868 -0.252 0.000 1.079 15 T HN 0.371 nan 8.240 nan 0.000 0.516 16 Q N 0.337 120.106 119.800 -0.052 0.000 2.435 16 Q HA 0.641 4.981 4.340 0.000 0.000 0.282 16 Q C -1.929 174.026 176.000 -0.075 0.000 1.020 16 Q CA -1.029 54.729 55.803 -0.074 0.000 0.820 16 Q CB 1.461 30.135 28.738 -0.107 0.000 1.436 16 Q HN 0.625 nan 8.270 nan 0.000 0.395 17 I N 2.395 122.894 120.570 -0.118 0.000 2.365 17 I HA 0.311 4.481 4.170 0.000 0.000 0.291 17 I C -1.187 174.834 176.117 -0.160 0.000 1.004 17 I CA -0.210 61.037 61.300 -0.088 0.000 1.311 17 I CB 0.760 38.714 38.000 -0.077 0.000 1.401 17 I HN 0.545 nan 8.210 nan 0.000 0.491 18 Y N 4.667 124.920 120.300 -0.078 0.000 2.335 18 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 18 Y C 0.159 175.993 175.900 -0.109 0.000 0.977 18 Y CA -0.703 57.358 58.100 -0.065 0.000 1.114 18 Y CB 1.366 39.805 38.460 -0.034 0.000 1.182 18 Y HN 0.462 nan 8.280 nan 0.000 0.463 19 E N 3.682 123.905 120.200 0.039 0.000 2.200 19 E HA 0.375 4.725 4.350 0.000 0.000 0.283 19 E C -0.718 175.859 176.600 -0.039 0.000 1.015 19 E CA 0.006 56.396 56.400 -0.017 0.000 0.819 19 E CB 0.691 30.376 29.700 -0.026 0.000 1.081 19 E HN 0.817 nan 8.360 nan 0.000 0.397 20 L N 3.050 124.209 121.223 -0.106 0.000 2.675 20 L HA 0.200 4.540 4.340 0.000 0.000 0.178 20 L C 0.199 176.997 176.870 -0.120 0.000 1.135 20 L CA -0.394 54.330 54.840 -0.195 0.000 0.855 20 L CB 0.104 41.892 42.059 -0.452 0.000 1.235 20 L HN 0.564 nan 8.230 nan 0.000 0.499 21 N N 1.922 120.574 118.700 -0.080 0.000 2.714 21 N HA -0.178 4.562 4.740 0.000 0.000 0.253 21 N C -0.747 174.764 175.510 0.002 0.000 1.024 21 N CA 1.007 54.042 53.050 -0.025 0.000 0.726 21 N CB -1.101 37.377 38.487 -0.015 0.000 0.908 21 N HN 0.471 nan 8.380 nan 0.000 0.542 22 K N 0.287 120.703 120.400 0.027 0.000 2.508 22 K HA 0.283 4.603 4.320 0.000 0.000 0.260 22 K C 0.084 176.855 176.600 0.284 0.000 0.949 22 K CA -0.889 55.478 56.287 0.133 0.000 0.834 22 K CB 2.169 34.754 32.500 0.141 0.000 1.365 22 K HN 0.256 nan 8.250 nan 0.000 0.437 23 E N 1.803 122.147 120.200 0.240 0.000 2.349 23 E HA 0.274 4.624 4.350 0.000 0.000 0.262 23 E C -0.509 176.220 176.600 0.215 0.000 1.088 23 E CA -0.631 55.889 56.400 0.200 0.000 0.899 23 E CB 0.764 30.508 29.700 0.073 0.000 1.044 23 E HN 0.345 nan 8.360 nan 0.000 0.420 24 I N 2.269 122.871 120.570 0.054 0.000 2.556 24 I HA -0.026 4.144 4.170 0.000 0.000 0.284 24 I C 1.466 177.597 176.117 0.023 0.000 1.114 24 I CA 0.187 61.373 61.300 -0.190 0.000 1.418 24 I CB 0.692 38.662 38.000 -0.051 0.000 1.394 24 I HN 0.733 nan 8.210 nan 0.000 0.552 25 K N 3.695 124.067 120.400 -0.046 0.000 2.202 25 K HA 0.108 4.428 4.320 0.000 0.000 0.201 25 K C -0.003 176.686 176.600 0.149 0.000 1.051 25 K CA 0.915 57.252 56.287 0.084 0.000 0.977 25 K CB 0.470 33.001 32.500 0.052 0.000 0.792 25 K HN 0.683 nan 8.250 nan 0.000 0.469 26 T N -0.159 114.394 114.554 -0.003 0.000 2.916 26 T HA 0.247 4.597 4.350 0.000 0.000 0.298 26 T C -2.049 172.523 174.700 -0.213 0.000 1.031 26 T CA -0.576 61.451 62.100 -0.121 0.000 0.993 26 T CB 1.408 70.215 68.868 -0.101 0.000 1.045 26 T HN 0.130 nan 8.240 nan 0.000 0.454 27 Y N 1.837 121.804 120.300 -0.555 0.000 2.350 27 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 27 Y C -0.758 174.961 175.900 -0.301 0.000 0.961 27 Y CA -0.351 57.483 58.100 -0.442 0.000 1.100 27 Y CB 1.534 39.619 38.460 -0.625 0.000 1.179 27 Y HN 0.620 nan 8.280 nan 0.000 0.454 28 T N 6.500 120.636 114.554 -0.698 0.000 2.848 28 T HA 0.407 4.757 4.350 0.000 0.000 0.285 28 T C -1.417 172.925 174.700 -0.596 0.000 0.995 28 T CA -0.871 60.943 62.100 -0.476 0.000 0.970 28 T CB 1.426 70.130 68.868 -0.273 0.000 0.976 28 T HN 0.727 nan 8.240 nan 0.000 0.441 29 E N 1.065 121.056 120.200 -0.348 0.000 2.331 29 E HA 0.696 5.046 4.350 0.000 0.000 0.275 29 E C -0.949 175.587 176.600 -0.107 0.000 0.895 29 E CA -0.910 55.356 56.400 -0.222 0.000 0.753 29 E CB 1.786 31.424 29.700 -0.104 0.000 1.216 29 E HN 0.550 nan 8.360 nan 0.000 0.434 30 S N 2.995 118.639 115.700 -0.094 0.000 2.689 30 S HA 0.543 5.013 4.470 0.000 0.000 0.306 30 S C 0.256 174.822 174.600 -0.056 0.000 1.104 30 S CA -1.008 57.146 58.200 -0.076 0.000 0.973 30 S CB 0.761 63.901 63.200 -0.100 0.000 1.121 30 S HN 0.567 nan 8.310 nan 0.000 0.523 31 L N 1.339 122.530 121.223 -0.053 0.000 2.482 31 L HA 0.343 4.683 4.340 0.000 0.000 0.273 31 L C 1.125 177.969 176.870 -0.044 0.000 1.228 31 L CA -0.465 54.353 54.840 -0.038 0.000 0.827 31 L CB 0.077 42.114 42.059 -0.036 0.000 1.099 31 L HN 0.988 nan 8.230 nan 0.000 0.494 32 A N 1.616 124.423 122.820 -0.022 0.000 2.540 32 A HA 0.520 4.840 4.320 0.000 0.000 0.239 32 A C 0.560 178.133 177.584 -0.018 0.000 1.061 32 A CA 0.741 52.769 52.037 -0.015 0.000 0.758 32 A CB -0.084 18.916 19.000 0.001 0.000 0.991 32 A HN 0.961 nan 8.150 nan 0.000 0.502 33 G N 0.272 109.065 108.800 -0.012 0.000 2.362 33 G HA2 0.261 4.221 3.960 0.000 0.000 0.288 33 G HA3 0.261 4.221 3.960 0.000 0.000 0.288 33 G C 0.115 175.021 174.900 0.011 0.000 1.305 33 G CA 0.098 45.207 45.100 0.014 0.000 0.910 33 G HN 1.733 nan 8.290 nan 0.000 0.518 34 Y N -0.254 120.039 120.300 -0.010 0.000 2.421 34 Y HA 0.225 4.775 4.550 -0.000 0.000 0.292 34 Y C 2.193 178.084 175.900 -0.015 0.000 1.136 34 Y CA 1.659 59.751 58.100 -0.013 0.000 1.255 34 Y CB -0.034 38.419 38.460 -0.013 0.000 0.991 34 Y HN 0.322 nan 8.280 nan 0.000 0.552 35 R N 1.330 121.445 120.500 -0.642 0.000 2.388 35 R HA 0.095 4.435 4.340 0.000 0.000 0.247 35 R C 0.058 176.217 176.300 -0.234 0.000 0.931 35 R CA -0.116 55.688 56.100 -0.494 0.000 1.082 35 R CB 0.056 29.969 30.300 -0.644 0.000 1.135 35 R HN 0.370 nan 8.270 nan 0.000 0.525 36 E N 1.596 121.704 120.200 -0.154 0.000 2.366 36 E HA 0.030 4.380 4.350 0.000 0.000 0.266 36 E C -0.490 176.064 176.600 -0.077 0.000 1.015 36 E CA 0.648 56.991 56.400 -0.094 0.000 0.906 36 E CB 0.522 30.191 29.700 -0.052 0.000 0.979 36 E HN 0.064 nan 8.360 nan 0.000 0.443 37 M N 2.991 122.541 119.600 -0.084 0.000 2.550 37 M HA 0.400 4.880 4.480 0.000 0.000 0.292 37 M C -1.236 175.002 176.300 -0.104 0.000 1.221 37 M CA -1.102 54.149 55.300 -0.081 0.000 0.873 37 M CB 2.468 35.013 32.600 -0.092 0.000 1.727 37 M HN 0.160 nan 8.290 nan 0.000 0.459 38 V N 3.215 123.068 119.914 -0.102 0.000 2.531 38 V HA 0.612 4.732 4.120 0.000 0.000 0.301 38 V C -0.827 175.169 176.094 -0.165 0.000 1.034 38 V CA -0.513 61.675 62.300 -0.188 0.000 0.865 38 V CB 2.097 33.855 31.823 -0.108 0.000 0.995 38 V HN 0.670 nan 8.190 nan 0.000 0.424 39 I N 6.111 126.524 120.570 -0.261 0.000 2.498 39 I HA 0.619 4.789 4.170 0.000 0.000 0.290 39 I C -0.622 175.371 176.117 -0.206 0.000 1.032 39 I CA -0.668 60.530 61.300 -0.170 0.000 1.073 39 I CB 2.062 39.971 38.000 -0.153 0.000 1.251 39 I HN 0.613 nan 8.210 nan 0.000 0.426 40 I N 1.591 122.116 120.570 -0.074 0.000 2.569 40 I HA 0.774 4.944 4.170 0.000 0.000 0.296 40 I C -0.610 175.469 176.117 -0.063 0.000 1.028 40 I CA -0.277 60.975 61.300 -0.080 0.000 1.082 40 I CB 2.233 40.219 38.000 -0.023 0.000 1.264 40 I HN 0.358 nan 8.210 nan 0.000 0.429 41 S N 3.686 119.284 115.700 -0.170 0.000 2.548 41 S HA 0.731 5.201 4.470 0.000 0.000 0.286 41 S C -0.907 173.539 174.600 -0.257 0.000 1.098 41 S CA -0.414 57.722 58.200 -0.105 0.000 0.930 41 S CB 1.438 64.601 63.200 -0.061 0.000 1.070 41 S HN 0.487 nan 8.310 nan 0.000 0.480 42 F N 0.677 120.680 119.950 0.088 0.000 2.509 42 F HA 0.584 5.111 4.527 -0.000 0.000 0.334 42 F C 1.547 177.380 175.800 0.055 0.000 1.060 42 F CA -0.832 57.221 58.000 0.090 0.000 0.997 42 F CB 0.597 39.663 39.000 0.111 0.000 1.271 42 F HN 0.700 nan 8.300 nan 0.000 0.488 43 A N 0.802 123.779 122.820 0.262 0.000 1.958 43 A HA -0.276 4.044 4.320 0.000 0.000 0.221 43 A C 1.580 179.235 177.584 0.118 0.000 1.178 43 A CA 2.251 54.377 52.037 0.147 0.000 0.642 43 A CB -1.455 17.620 19.000 0.125 0.000 0.816 43 A HN 0.888 nan 8.150 nan 0.000 0.453 44 N N -2.129 116.653 118.700 0.137 0.000 2.461 44 N HA 0.296 5.036 4.740 0.000 0.000 0.188 44 N C 1.009 176.560 175.510 0.068 0.000 1.134 44 N CA 0.766 53.868 53.050 0.086 0.000 0.878 44 N CB 0.090 38.619 38.487 0.071 0.000 0.972 44 N HN 0.616 nan 8.380 nan 0.000 0.456 45 G N -0.055 108.793 108.800 0.081 0.000 2.213 45 G HA2 -0.296 3.664 3.960 0.000 0.000 0.236 45 G HA3 -0.296 3.664 3.960 0.000 0.000 0.236 45 G C 0.249 175.150 174.900 0.001 0.000 0.991 45 G CA -0.085 45.035 45.100 0.032 0.000 0.629 45 G HN 0.710 nan 8.290 nan 0.000 0.517 46 A N 0.565 123.409 122.820 0.041 0.000 2.524 46 A HA 0.581 4.901 4.320 0.000 0.000 0.250 46 A C 0.583 178.106 177.584 -0.102 0.000 1.078 46 A CA 1.635 53.626 52.037 -0.075 0.000 0.761 46 A CB 0.186 19.219 19.000 0.054 0.000 1.012 46 A HN 0.916 nan 8.150 nan 0.000 0.500 47 T N 2.454 116.681 114.554 -0.545 0.000 2.886 47 T HA 0.680 5.030 4.350 0.000 0.000 0.292 47 T C -0.944 173.259 174.700 -0.828 0.000 1.012 47 T CA -0.029 61.824 62.100 -0.412 0.000 0.982 47 T CB 0.704 69.430 68.868 -0.236 0.000 1.018 47 T HN 0.407 nan 8.240 nan 0.000 0.451 48 F N 1.248 121.205 119.950 0.012 0.000 2.613 48 F HA 0.620 5.148 4.527 0.000 0.000 0.314 48 F C -0.012 175.787 175.800 -0.002 0.000 1.075 48 F CA -1.117 56.891 58.000 0.012 0.000 0.945 48 F CB 2.091 41.123 39.000 0.052 0.000 1.310 48 F HN 0.524 nan 8.300 nan 0.000 0.467 49 Q N -0.042 119.882 119.800 0.206 0.000 2.458 49 Q HA 0.844 5.184 4.340 0.000 0.000 0.282 49 Q C -2.066 174.014 176.000 0.134 0.000 1.106 49 Q CA -1.151 54.718 55.803 0.109 0.000 0.814 49 Q CB 2.567 31.335 28.738 0.050 0.000 1.425 49 Q HN 0.425 nan 8.270 nan 0.000 0.437 50 V N 1.806 121.772 119.914 0.086 0.000 2.347 50 V HA 0.255 4.375 4.120 0.000 0.000 0.280 50 V C 0.135 176.267 176.094 0.063 0.000 1.021 50 V CA -0.585 61.771 62.300 0.094 0.000 0.847 50 V CB 0.940 32.810 31.823 0.077 0.000 0.990 50 V HN 0.762 nan 8.190 nan 0.000 0.444 63 R N 1.625 122.136 120.500 0.019 0.000 2.115 63 R HA 0.127 4.467 4.340 0.000 0.000 0.230 63 R C 0.372 176.686 176.300 0.023 0.000 1.111 63 R CA 2.324 58.435 56.100 0.019 0.000 0.976 63 R CB -1.873 28.437 30.300 0.016 0.000 0.870 63 R HN 0.574 nan 8.270 nan 0.000 0.445 64 P HA -0.093 nan 4.420 nan 0.000 0.216 64 P C 1.294 178.617 177.300 0.038 0.000 1.150 64 P CA 0.688 63.807 63.100 0.032 0.000 0.837 64 P CB -0.076 31.645 31.700 0.035 0.000 0.786 65 L N -0.436 120.810 121.223 0.038 0.000 2.017 65 L HA -0.197 4.143 4.340 0.000 0.000 0.208 65 L C 2.647 179.542 176.870 0.042 0.000 1.073 65 L CA 1.660 56.526 54.840 0.044 0.000 0.745 65 L CB -0.888 41.192 42.059 0.036 0.000 0.894 65 L HN 0.046 nan 8.230 nan 0.000 0.432 66 E N 0.525 120.745 120.200 0.033 0.000 2.049 66 E HA -0.326 4.024 4.350 0.000 0.000 0.198 66 E C 2.335 178.955 176.600 0.033 0.000 1.007 66 E CA 1.726 58.145 56.400 0.031 0.000 0.809 66 E CB -0.051 29.662 29.700 0.021 0.000 0.749 66 E HN 0.260 nan 8.360 nan 0.000 0.450 67 R N -0.204 120.313 120.500 0.029 0.000 2.091 67 R HA -0.205 4.135 4.340 0.000 0.000 0.238 67 R C 2.438 178.760 176.300 0.036 0.000 1.136 67 R CA 1.944 58.060 56.100 0.026 0.000 0.959 67 R CB -0.269 30.045 30.300 0.023 0.000 0.856 67 R HN 0.268 nan 8.270 nan 0.000 0.437 68 M N 1.082 120.710 119.600 0.046 0.000 2.132 68 M HA -0.098 4.382 4.480 0.000 0.000 0.263 68 M C 1.592 177.939 176.300 0.078 0.000 1.065 68 M CA 1.779 57.113 55.300 0.057 0.000 1.122 68 M CB 0.017 32.654 32.600 0.061 0.000 1.365 68 M HN 0.018 nan 8.290 nan 0.000 0.411 69 K N -0.051 120.399 120.400 0.083 0.000 2.032 69 K HA -0.177 4.143 4.320 0.000 0.000 0.209 69 K C 1.677 178.352 176.600 0.124 0.000 1.048 69 K CA 1.675 58.034 56.287 0.120 0.000 0.927 69 K CB -0.498 32.063 32.500 0.102 0.000 0.712 69 K HN 0.375 nan 8.250 nan 0.000 0.441 70 D N 0.188 120.627 120.400 0.066 0.000 2.117 70 D HA -0.110 4.530 4.640 0.000 0.000 0.197 70 D C 1.894 178.204 176.300 0.016 0.000 0.987 70 D CA 1.280 55.293 54.000 0.021 0.000 0.829 70 D CB -0.378 40.423 40.800 0.000 0.000 0.961 70 D HN 0.139 nan 8.370 nan 0.000 0.460 71 T N 1.044 115.621 114.554 0.038 0.000 2.708 71 T HA -0.068 4.282 4.350 0.000 0.000 0.266 71 T C 2.205 176.946 174.700 0.068 0.000 1.037 71 T CA 0.584 62.708 62.100 0.040 0.000 1.146 71 T CB -0.289 68.604 68.868 0.041 0.000 0.865 71 T HN 0.123 nan 8.240 nan 0.000 0.435 72 L N 0.492 121.781 121.223 0.111 0.000 2.046 72 L HA -0.102 4.238 4.340 0.000 0.000 0.208 72 L C 2.871 179.836 176.870 0.159 0.000 1.077 72 L CA 1.443 56.384 54.840 0.168 0.000 0.747 72 L CB -0.546 41.653 42.059 0.232 0.000 0.896 72 L HN 0.180 nan 8.230 nan 0.000 0.432 73 R N 0.364 120.904 120.500 0.066 0.000 2.081 73 R HA -0.164 4.176 4.340 0.000 0.000 0.235 73 R C 2.363 178.662 176.300 -0.002 0.000 1.131 73 R CA 1.444 57.403 56.100 -0.235 0.000 0.960 73 R CB -0.220 29.888 30.300 -0.320 0.000 0.856 73 R HN 0.330 nan 8.270 nan 0.000 0.436 74 A N 0.738 123.541 122.820 -0.029 0.000 1.902 74 A HA -0.095 4.225 4.320 0.000 0.000 0.217 74 A C 2.354 179.984 177.584 0.078 0.000 1.181 74 A CA 1.637 53.668 52.037 -0.010 0.000 0.623 74 A CB -0.755 18.219 19.000 -0.043 0.000 0.818 74 A HN 0.544 nan 8.150 nan 0.000 0.443 75 A N -1.365 121.506 122.820 0.084 0.000 1.908 75 A HA -0.139 4.181 4.320 0.000 0.000 0.218 75 A C 2.145 179.785 177.584 0.094 0.000 1.181 75 A CA 1.745 53.834 52.037 0.087 0.000 0.627 75 A CB -0.853 18.208 19.000 0.101 0.000 0.818 75 A HN 0.752 nan 8.150 nan 0.000 0.445 76 Y N -0.772 119.550 120.300 0.038 0.000 2.114 76 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 76 Y C 2.015 177.917 175.900 0.003 0.000 1.143 76 Y CA 1.997 60.096 58.100 -0.000 0.000 1.135 76 Y CB -0.587 37.844 38.460 -0.048 0.000 0.980 76 Y HN 0.283 nan 8.280 nan 0.000 0.499 77 F N 0.090 119.967 119.950 -0.122 0.000 2.161 77 F HA -0.252 4.275 4.527 0.000 0.000 0.300 77 F C 2.593 178.273 175.800 -0.200 0.000 1.089 77 F CA 2.091 59.995 58.000 -0.159 0.000 1.282 77 F CB -0.538 38.425 39.000 -0.062 0.000 1.010 77 F HN 0.232 nan 8.300 nan 0.000 0.485 78 T N -3.710 110.866 114.554 0.037 0.000 3.057 78 T HA 0.289 4.639 4.350 0.000 0.000 0.254 78 T C 1.699 176.359 174.700 -0.067 0.000 1.094 78 T CA 0.518 62.612 62.100 -0.009 0.000 1.088 78 T CB 0.043 68.919 68.868 0.015 0.000 0.934 78 T HN 0.430 nan 8.240 nan 0.000 0.497 79 G N 1.267 109.994 108.800 -0.123 0.000 2.160 79 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 79 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 79 G C -0.063 174.821 174.900 -0.028 0.000 1.008 79 G CA 0.020 45.057 45.100 -0.105 0.000 0.724 79 G HN 0.571 nan 8.290 nan 0.000 0.514 80 I N 0.847 121.416 120.570 -0.003 0.000 2.692 80 I HA 0.213 4.383 4.170 0.000 0.000 0.284 80 I C 0.990 177.138 176.117 0.053 0.000 1.159 80 I CA -0.533 60.781 61.300 0.023 0.000 1.423 80 I CB 0.605 38.621 38.000 0.027 0.000 1.380 80 I HN 0.028 nan 8.210 nan 0.000 0.580 81 K N 5.275 125.707 120.400 0.054 0.000 2.298 81 K HA 0.312 4.632 4.320 0.000 0.000 0.280 81 K C -0.860 175.794 176.600 0.090 0.000 1.032 81 K CA -0.504 55.831 56.287 0.080 0.000 0.958 81 K CB 0.965 33.496 32.500 0.053 0.000 0.978 81 K HN 0.262 nan 8.250 nan 0.000 0.472 82 V N 2.325 122.323 119.914 0.139 0.000 2.383 82 V HA 0.018 4.138 4.120 0.000 0.000 0.275 82 V C 1.546 177.657 176.094 0.028 0.000 1.036 82 V CA 0.016 62.382 62.300 0.111 0.000 0.889 82 V CB 1.290 33.250 31.823 0.228 0.000 0.985 82 V HN 0.911 nan 8.190 nan 0.000 0.459 83 S N 4.674 120.376 115.700 0.004 0.000 2.341 83 S HA 0.193 4.663 4.470 0.000 0.000 0.216 83 S C 0.690 175.261 174.600 -0.049 0.000 1.034 83 S CA 0.795 58.983 58.200 -0.020 0.000 0.964 83 S CB 0.165 63.358 63.200 -0.011 0.000 0.882 83 S HN 0.737 nan 8.310 nan 0.000 0.469 84 K N 0.066 120.435 120.400 -0.051 0.000 2.508 84 K HA 0.565 4.885 4.320 0.000 0.000 0.260 84 K C -1.727 174.817 176.600 -0.094 0.000 0.949 84 K CA -0.535 55.711 56.287 -0.069 0.000 0.834 84 K CB 2.066 34.536 32.500 -0.049 0.000 1.365 84 K HN 0.171 nan 8.250 nan 0.000 0.437 85 L N 1.305 122.452 121.223 -0.127 0.000 2.362 85 L HA 0.458 4.798 4.340 0.000 0.000 0.275 85 L C -0.715 176.092 176.870 -0.104 0.000 0.998 85 L CA -1.063 53.671 54.840 -0.176 0.000 0.820 85 L CB 1.962 43.769 42.059 -0.420 0.000 1.270 85 L HN 0.692 nan 8.230 nan 0.000 0.415 86 c N 5.221 123.750 118.600 -0.119 0.000 2.285 86 c HA 0.733 5.303 4.570 0.000 0.000 0.335 86 c C 0.141 174.116 174.090 -0.192 0.000 1.267 86 c CA -0.428 55.820 56.329 -0.134 0.000 1.762 86 c CB -0.060 42.354 42.510 -0.161 0.000 2.365 86 c HN 0.603 nan 8.230 nan 0.000 0.527 87 V N 4.967 124.812 119.914 -0.115 0.000 2.962 87 V HA 0.689 4.810 4.120 0.000 0.000 0.313 87 V C -0.818 175.231 176.094 -0.075 0.000 1.099 87 V CA -0.885 61.386 62.300 -0.049 0.000 0.971 87 V CB 1.712 33.660 31.823 0.208 0.000 1.028 87 V HN 0.913 nan 8.190 nan 0.000 0.430 88 W N 3.585 124.952 121.300 0.111 0.000 2.345 88 W HA 0.339 4.999 4.660 -0.000 0.000 0.308 88 W C 0.316 176.902 176.519 0.111 0.000 1.273 88 W CA -0.078 57.320 57.345 0.088 0.000 1.243 88 W CB 1.158 30.651 29.460 0.055 0.000 1.260 88 W HN 1.011 nan 8.180 nan 0.000 0.509 89 N N 0.967 119.844 118.700 0.294 0.000 2.279 89 N HA -0.111 4.629 4.740 0.000 0.000 0.226 89 N C 0.109 175.717 175.510 0.163 0.000 1.126 89 N CA -0.148 53.040 53.050 0.230 0.000 0.846 89 N CB -0.509 38.111 38.487 0.223 0.000 1.050 89 N HN 0.195 nan 8.380 nan 0.000 0.502 90 N N 0.614 119.414 118.700 0.165 0.000 2.378 90 N HA 0.091 4.831 4.740 0.000 0.000 0.243 90 N C -0.676 174.879 175.510 0.075 0.000 1.137 90 N CA -0.119 52.987 53.050 0.095 0.000 0.862 90 N CB 0.255 38.783 38.487 0.068 0.000 1.116 90 N HN 0.025 nan 8.380 nan 0.000 0.499 91 K N -0.476 119.980 120.400 0.093 0.000 2.551 91 K HA 0.430 4.750 4.320 0.000 0.000 0.269 91 K C -1.236 175.395 176.600 0.052 0.000 0.949 91 K CA -0.365 55.961 56.287 0.065 0.000 0.849 91 K CB 1.929 34.480 32.500 0.084 0.000 1.411 91 K HN 0.041 nan 8.250 nan 0.000 0.432 92 T N 2.420 116.986 114.554 0.021 0.000 2.890 92 T HA 0.431 4.782 4.350 0.000 0.000 0.295 92 T C -2.421 172.267 174.700 -0.020 0.000 0.993 92 T CA -1.297 60.798 62.100 -0.008 0.000 0.979 92 T CB 1.559 70.418 68.868 -0.015 0.000 0.967 92 T HN 0.241 nan 8.240 nan 0.000 0.441 93 P HA 0.215 nan 4.420 nan 0.000 0.272 93 P C -0.031 177.272 177.300 0.005 0.000 1.240 93 P CA -0.608 62.449 63.100 -0.072 0.000 0.791 93 P CB 0.387 32.023 31.700 -0.107 0.000 0.978 94 N N -0.431 118.274 118.700 0.007 0.000 2.407 94 N HA 0.100 4.840 4.740 0.000 0.000 0.250 94 N C -0.006 175.674 175.510 0.283 0.000 1.236 94 N CA 0.138 53.297 53.050 0.183 0.000 0.879 94 N CB 0.198 38.848 38.487 0.271 0.000 1.088 94 N HN 0.285 nan 8.380 nan 0.000 0.450 95 S N 1.896 117.788 115.700 0.320 0.000 2.499 95 S HA 0.321 4.791 4.470 0.000 0.000 0.279 95 S C -0.040 174.793 174.600 0.389 0.000 1.219 95 S CA -0.795 57.617 58.200 0.354 0.000 1.062 95 S CB 0.245 63.668 63.200 0.372 0.000 0.978 95 S HN 0.308 nan 8.310 nan 0.000 0.489 96 I N 4.691 125.422 120.570 0.268 0.000 2.452 96 I HA 0.199 4.369 4.170 0.000 0.000 0.287 96 I C 1.141 177.300 176.117 0.070 0.000 1.079 96 I CA -0.238 61.126 61.300 0.106 0.000 1.387 96 I CB 1.156 39.192 38.000 0.060 0.000 1.404 96 I HN 0.847 nan 8.210 nan 0.000 0.522 97 A N 5.486 128.159 122.820 -0.244 0.000 1.973 97 A HA 0.670 4.990 4.320 0.000 0.000 0.210 97 A C 0.887 178.339 177.584 -0.221 0.000 1.200 97 A CA 0.797 52.541 52.037 -0.488 0.000 0.707 97 A CB 0.217 18.489 19.000 -1.213 0.000 0.862 97 A HN 0.738 nan 8.150 nan 0.000 0.461 98 A N -1.147 121.569 122.820 -0.173 0.000 2.606 98 A HA 0.696 5.016 4.320 0.000 0.000 0.293 98 A C -1.239 176.299 177.584 -0.077 0.000 1.082 98 A CA -0.289 51.691 52.037 -0.095 0.000 0.685 98 A CB 0.804 19.753 19.000 -0.086 0.000 1.284 98 A HN 0.669 nan 8.150 nan 0.000 0.408 99 I N 0.060 120.605 120.570 -0.043 0.000 2.647 99 I HA 0.598 4.768 4.170 0.000 0.000 0.295 99 I C -0.800 175.305 176.117 -0.019 0.000 1.078 99 I CA -0.333 60.947 61.300 -0.034 0.000 1.048 99 I CB 1.895 39.891 38.000 -0.007 0.000 1.239 99 I HN 0.818 nan 8.210 nan 0.000 0.421 100 E N 7.655 127.843 120.200 -0.020 0.000 2.165 100 E HA 0.465 4.815 4.350 0.000 0.000 0.266 100 E C -1.817 174.784 176.600 0.001 0.000 0.889 100 E CA -0.686 55.708 56.400 -0.011 0.000 0.756 100 E CB 1.503 31.193 29.700 -0.018 0.000 1.131 100 E HN 0.573 nan 8.360 nan 0.000 0.411 101 L N 3.241 124.470 121.223 0.010 0.000 2.282 101 L HA 0.577 4.917 4.340 0.000 0.000 0.288 101 L C 0.073 176.950 176.870 0.012 0.000 1.033 101 L CA -0.426 54.425 54.840 0.018 0.000 0.807 101 L CB 1.629 43.703 42.059 0.024 0.000 1.209 101 L HN 0.462 nan 8.230 nan 0.000 0.423 102 S N 0.000 115.707 115.700 0.012 0.000 2.498 102 S HA 0.000 4.470 4.470 0.000 0.000 0.327 102 S CA 0.000 58.205 58.200 0.007 0.000 1.107 102 S CB 0.000 63.201 63.200 0.002 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517