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_E DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAGXXXMVII 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 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.346 nan 4.420 nan 0.000 0.267 2 P C 0.062 177.364 177.300 0.003 0.000 1.200 2 P CA 0.129 63.229 63.100 0.001 0.000 0.772 2 P CB 0.561 32.267 31.700 0.010 0.000 0.855 3 Q N 0.964 120.763 119.800 -0.001 0.000 2.217 3 Q HA 0.074 4.414 4.340 -0.000 0.000 0.217 3 Q C -0.330 175.669 176.000 -0.002 0.000 0.844 3 Q CA -0.107 55.695 55.803 -0.001 0.000 0.957 3 Q CB 0.144 28.880 28.738 -0.003 0.000 1.127 3 Q HN 0.671 nan 8.270 nan 0.000 0.503 4 N N -2.295 116.403 118.700 -0.004 0.000 3.261 4 N HA 0.036 4.776 4.740 -0.000 0.000 0.248 4 N C -0.352 175.153 175.510 -0.009 0.000 1.498 4 N CA -0.688 52.358 53.050 -0.007 0.000 0.884 4 N CB -0.164 38.316 38.487 -0.011 0.000 1.428 4 N HN -0.018 nan 8.380 nan 0.000 0.517 5 I N -0.495 120.066 120.570 -0.016 0.000 2.617 5 I HA -0.109 4.061 4.170 -0.000 0.000 0.256 5 I C 0.782 176.884 176.117 -0.026 0.000 1.167 5 I CA 1.194 62.481 61.300 -0.022 0.000 1.469 5 I CB -0.103 37.876 38.000 -0.035 0.000 1.098 5 I HN 0.701 nan 8.210 nan 0.000 0.436 6 T N 0.630 115.169 114.554 -0.026 0.000 2.737 6 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 6 T C 1.611 176.298 174.700 -0.023 0.000 1.038 6 T CA 1.502 63.584 62.100 -0.029 0.000 1.144 6 T CB -0.226 68.624 68.868 -0.030 0.000 0.866 6 T HN 0.451 nan 8.240 nan 0.000 0.434 7 E N 0.927 121.116 120.200 -0.018 0.000 2.077 7 E HA -0.091 4.258 4.350 -0.000 0.000 0.193 7 E C 2.241 178.832 176.600 -0.016 0.000 0.989 7 E CA 0.880 57.268 56.400 -0.019 0.000 0.800 7 E CB -0.316 29.374 29.700 -0.016 0.000 0.746 7 E HN 0.382 nan 8.360 nan 0.000 0.452 8 L N 0.492 121.717 121.223 0.004 0.000 2.046 8 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 8 L C 2.522 179.443 176.870 0.085 0.000 1.077 8 L CA 1.310 56.177 54.840 0.045 0.000 0.747 8 L CB -0.284 41.809 42.059 0.057 0.000 0.896 8 L HN 0.241 nan 8.230 nan 0.000 0.432 9 c N 0.068 118.691 118.600 0.039 0.000 2.435 9 c HA -0.118 4.452 4.570 -0.000 0.000 0.279 9 c C 3.314 177.427 174.090 0.038 0.000 1.321 9 c CA 1.139 57.487 56.329 0.032 0.000 1.752 9 c CB -1.001 41.484 42.510 -0.041 0.000 1.959 9 c HN 0.837 nan 8.230 nan 0.000 0.500 10 S N 0.189 115.887 115.700 -0.004 0.000 2.474 10 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 10 S C 1.421 175.989 174.600 -0.053 0.000 0.997 10 S CA 1.389 59.577 58.200 -0.021 0.000 0.949 10 S CB -0.681 62.501 63.200 -0.030 0.000 0.766 10 S HN 0.795 nan 8.310 nan 0.000 0.517 11 E N -0.302 119.814 120.200 -0.140 0.000 2.427 11 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 11 E C -0.522 175.786 176.600 -0.487 0.000 1.028 11 E CA 0.398 56.582 56.400 -0.359 0.000 0.864 11 E CB 0.016 29.372 29.700 -0.573 0.000 0.813 11 E HN 0.695 nan 8.360 nan 0.000 0.514 12 Y N -0.593 119.747 120.300 0.067 0.000 2.549 12 Y HA 0.244 4.794 4.550 -0.000 0.000 0.339 12 Y C 0.443 176.458 175.900 0.191 0.000 1.053 12 Y CA -1.039 57.148 58.100 0.145 0.000 1.105 12 Y CB 1.106 39.657 38.460 0.152 0.000 1.258 12 Y HN -0.042 nan 8.280 nan 0.000 0.478 13 H N 3.071 122.336 119.070 0.325 0.000 2.652 13 H HA 0.068 4.623 4.556 -0.001 0.000 0.349 13 H C -0.283 175.214 175.328 0.282 0.000 1.099 13 H CA 0.148 56.333 56.048 0.228 0.000 1.417 13 H CB 0.584 30.461 29.762 0.192 0.000 1.457 13 H HN 0.810 nan 8.280 nan 0.000 0.568 14 N N 2.257 120.908 118.700 -0.081 0.000 2.754 14 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 14 N C -0.580 175.021 175.510 0.153 0.000 1.093 14 N CA 1.298 54.356 53.050 0.013 0.000 0.699 14 N CB -1.440 37.109 38.487 0.104 0.000 1.016 14 N HN 0.777 nan 8.380 nan 0.000 0.552 15 T N -2.491 112.102 114.554 0.064 0.000 2.942 15 T HA 0.720 5.070 4.350 -0.000 0.000 0.289 15 T C -0.058 174.621 174.700 -0.034 0.000 1.044 15 T CA -0.835 61.248 62.100 -0.029 0.000 1.023 15 T CB 3.018 71.795 68.868 -0.152 0.000 1.123 15 T HN 0.321 nan 8.240 nan 0.000 0.512 16 Q N 0.760 120.529 119.800 -0.052 0.000 2.418 16 Q HA 0.587 4.927 4.340 -0.000 0.000 0.282 16 Q C -1.628 174.309 176.000 -0.106 0.000 1.044 16 Q CA -1.210 54.536 55.803 -0.095 0.000 0.813 16 Q CB 1.699 30.348 28.738 -0.148 0.000 1.428 16 Q HN 0.579 nan 8.270 nan 0.000 0.402 17 I N 2.358 122.841 120.570 -0.144 0.000 2.365 17 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 17 I C -0.944 175.059 176.117 -0.190 0.000 1.004 17 I CA -0.557 60.673 61.300 -0.116 0.000 1.311 17 I CB 0.571 38.515 38.000 -0.093 0.000 1.401 17 I HN 0.683 nan 8.210 nan 0.000 0.491 18 Y N 3.987 124.229 120.300 -0.096 0.000 2.328 18 Y HA 0.248 4.798 4.550 -0.000 0.000 0.337 18 Y C 0.562 176.385 175.900 -0.127 0.000 0.966 18 Y CA -0.631 57.419 58.100 -0.083 0.000 1.136 18 Y CB 1.347 39.766 38.460 -0.068 0.000 1.170 18 Y HN 0.493 nan 8.280 nan 0.000 0.470 19 E N 4.276 124.492 120.200 0.027 0.000 2.167 19 E HA 0.327 4.677 4.350 -0.000 0.000 0.284 19 E C -0.737 175.838 176.600 -0.043 0.000 1.016 19 E CA -0.012 56.372 56.400 -0.025 0.000 0.817 19 E CB 0.652 30.335 29.700 -0.029 0.000 1.080 19 E HN 0.844 nan 8.360 nan 0.000 0.397 20 L N 3.246 124.398 121.223 -0.118 0.000 2.541 20 L HA 0.194 4.533 4.340 -0.000 0.000 0.187 20 L C 0.366 177.166 176.870 -0.117 0.000 1.098 20 L CA -0.434 54.285 54.840 -0.200 0.000 0.846 20 L CB 0.050 41.803 42.059 -0.510 0.000 1.151 20 L HN 0.582 nan 8.230 nan 0.000 0.492 21 N N 1.928 120.576 118.700 -0.088 0.000 2.725 21 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 21 N C -0.644 174.866 175.510 -0.000 0.000 1.031 21 N CA 1.039 54.071 53.050 -0.031 0.000 0.720 21 N CB -0.921 37.556 38.487 -0.018 0.000 0.930 21 N HN 0.465 nan 8.380 nan 0.000 0.543 22 K N 0.124 120.536 120.400 0.021 0.000 2.512 22 K HA 0.262 4.582 4.320 -0.000 0.000 0.263 22 K C -0.061 176.696 176.600 0.261 0.000 0.966 22 K CA -0.890 55.471 56.287 0.123 0.000 0.851 22 K CB 2.059 34.650 32.500 0.152 0.000 1.395 22 K HN 0.236 nan 8.250 nan 0.000 0.440 23 E N 1.698 122.035 120.200 0.228 0.000 2.349 23 E HA 0.254 4.603 4.350 -0.000 0.000 0.262 23 E C -0.493 176.259 176.600 0.254 0.000 1.088 23 E CA -0.595 55.927 56.400 0.204 0.000 0.899 23 E CB 0.712 30.454 29.700 0.071 0.000 1.044 23 E HN 0.333 nan 8.360 nan 0.000 0.420 24 I N 2.040 122.665 120.570 0.092 0.000 2.556 24 I HA -0.027 4.142 4.170 -0.000 0.000 0.284 24 I C 1.442 177.571 176.117 0.019 0.000 1.114 24 I CA 0.173 61.362 61.300 -0.185 0.000 1.418 24 I CB 0.673 38.638 38.000 -0.058 0.000 1.394 24 I HN 0.740 nan 8.210 nan 0.000 0.552 25 K N 3.824 124.193 120.400 -0.053 0.000 2.202 25 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 25 K C 0.450 177.125 176.600 0.125 0.000 1.051 25 K CA 0.810 57.138 56.287 0.069 0.000 0.977 25 K CB 0.438 32.955 32.500 0.029 0.000 0.792 25 K HN 0.805 nan 8.250 nan 0.000 0.469 26 T N -2.058 112.480 114.554 -0.026 0.000 2.916 26 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 26 T C -1.635 172.920 174.700 -0.242 0.000 1.031 26 T CA -0.824 61.190 62.100 -0.143 0.000 0.993 26 T CB 1.276 70.071 68.868 -0.121 0.000 1.045 26 T HN 0.149 nan 8.240 nan 0.000 0.454 27 Y N 1.953 121.894 120.300 -0.598 0.000 2.331 27 Y HA 0.628 5.178 4.550 -0.001 0.000 0.334 27 Y C -0.845 174.859 175.900 -0.326 0.000 0.960 27 Y CA -0.350 57.450 58.100 -0.500 0.000 1.130 27 Y CB 2.025 40.014 38.460 -0.786 0.000 1.164 27 Y HN 0.927 nan 8.280 nan 0.000 0.458 28 T N 6.432 120.519 114.554 -0.778 0.000 2.861 28 T HA 0.357 4.707 4.350 -0.000 0.000 0.287 28 T C -1.501 172.807 174.700 -0.654 0.000 1.003 28 T CA -0.816 60.960 62.100 -0.541 0.000 0.977 28 T CB 1.543 70.234 68.868 -0.295 0.000 0.996 28 T HN 0.689 nan 8.240 nan 0.000 0.448 29 E N 1.582 121.547 120.200 -0.391 0.000 2.292 29 E HA 0.605 4.955 4.350 -0.000 0.000 0.272 29 E C -1.236 175.303 176.600 -0.103 0.000 0.881 29 E CA -0.495 55.764 56.400 -0.235 0.000 0.754 29 E CB 1.722 31.373 29.700 -0.082 0.000 1.201 29 E HN 0.496 nan 8.360 nan 0.000 0.425 30 S N 2.672 118.329 115.700 -0.072 0.000 2.648 30 S HA 0.518 4.988 4.470 -0.000 0.000 0.305 30 S C -0.199 174.390 174.600 -0.018 0.000 1.094 30 S CA -0.688 57.488 58.200 -0.041 0.000 0.983 30 S CB 0.841 64.015 63.200 -0.044 0.000 1.101 30 S HN 0.458 nan 8.310 nan 0.000 0.514 31 L N 1.917 123.135 121.223 -0.009 0.000 2.473 31 L HA 0.325 4.664 4.340 -0.000 0.000 0.268 31 L C 0.852 177.722 176.870 -0.000 0.000 1.215 31 L CA -0.564 54.277 54.840 0.000 0.000 0.823 31 L CB 0.152 42.211 42.059 0.001 0.000 1.099 31 L HN 0.728 nan 8.230 nan 0.000 0.483 32 A N 1.306 124.129 122.820 0.005 0.000 2.498 32 A HA 0.552 4.872 4.320 -0.000 0.000 0.239 32 A C 0.531 178.116 177.584 0.001 0.000 1.068 32 A CA 0.683 52.722 52.037 0.005 0.000 0.766 32 A CB -0.056 18.949 19.000 0.008 0.000 1.003 32 A HN 0.959 nan 8.150 nan 0.000 0.497 38 V N 5.191 125.062 119.914 -0.071 0.000 2.495 38 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 38 V C -0.646 175.373 176.094 -0.125 0.000 1.031 38 V CA -0.430 61.782 62.300 -0.148 0.000 0.871 38 V CB 2.087 33.872 31.823 -0.062 0.000 0.988 38 V HN 0.673 nan 8.190 nan 0.000 0.432 39 I N 6.029 126.470 120.570 -0.216 0.000 2.545 39 I HA 0.599 4.769 4.170 -0.000 0.000 0.292 39 I C -0.554 175.459 176.117 -0.174 0.000 1.040 39 I CA -0.656 60.563 61.300 -0.136 0.000 1.068 39 I CB 2.064 39.986 38.000 -0.129 0.000 1.251 39 I HN 0.587 nan 8.210 nan 0.000 0.424 40 I N 2.387 122.922 120.570 -0.059 0.000 2.646 40 I HA 0.851 5.021 4.170 -0.000 0.000 0.299 40 I C -0.302 175.753 176.117 -0.103 0.000 1.036 40 I CA -0.378 60.870 61.300 -0.087 0.000 1.074 40 I CB 2.225 40.209 38.000 -0.027 0.000 1.258 40 I HN 0.619 nan 8.210 nan 0.000 0.430 41 S N 3.627 119.192 115.700 -0.224 0.000 2.595 41 S HA 0.755 5.224 4.470 -0.000 0.000 0.281 41 S C -1.163 173.226 174.600 -0.351 0.000 1.117 41 S CA -0.613 57.477 58.200 -0.183 0.000 0.873 41 S CB 1.678 64.818 63.200 -0.101 0.000 1.108 41 S HN 0.570 nan 8.310 nan 0.000 0.477 42 F N 0.324 120.313 119.950 0.065 0.000 2.557 42 F HA 0.747 5.274 4.527 -0.000 0.000 0.336 42 F C 1.596 177.422 175.800 0.043 0.000 1.058 42 F CA -0.678 57.369 58.000 0.079 0.000 0.988 42 F CB 1.379 40.446 39.000 0.111 0.000 1.275 42 F HN 0.831 nan 8.300 nan 0.000 0.488 43 A N 0.731 123.697 122.820 0.244 0.000 2.125 43 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 43 A C 1.588 179.237 177.584 0.109 0.000 1.156 43 A CA 1.798 53.916 52.037 0.134 0.000 0.671 43 A CB -1.037 18.033 19.000 0.117 0.000 0.794 43 A HN 0.742 nan 8.150 nan 0.000 0.459 44 N N -1.414 117.367 118.700 0.135 0.000 2.398 44 N HA 0.236 4.976 4.740 -0.000 0.000 0.188 44 N C 1.040 176.587 175.510 0.060 0.000 1.122 44 N CA 1.111 54.213 53.050 0.086 0.000 0.866 44 N CB -0.255 38.281 38.487 0.082 0.000 0.970 44 N HN 0.693 nan 8.380 nan 0.000 0.462 45 G N -0.994 107.843 108.800 0.061 0.000 2.217 45 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 45 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 45 G C 0.260 175.135 174.900 -0.042 0.000 0.990 45 G CA 0.085 45.190 45.100 0.008 0.000 0.627 45 G HN 0.813 nan 8.290 nan 0.000 0.522 46 A N 0.566 123.378 122.820 -0.013 0.000 2.524 46 A HA 0.584 4.904 4.320 -0.000 0.000 0.250 46 A C 0.579 177.988 177.584 -0.292 0.000 1.078 46 A CA 1.597 53.514 52.037 -0.199 0.000 0.761 46 A CB 0.205 19.186 19.000 -0.031 0.000 1.012 46 A HN 0.883 nan 8.150 nan 0.000 0.500 47 T N 2.574 116.704 114.554 -0.705 0.000 2.861 47 T HA 0.680 5.030 4.350 -0.000 0.000 0.287 47 T C -0.983 173.215 174.700 -0.836 0.000 1.003 47 T CA -0.003 61.797 62.100 -0.501 0.000 0.977 47 T CB 0.630 69.337 68.868 -0.268 0.000 0.996 47 T HN 0.399 nan 8.240 nan 0.000 0.448 48 F N 1.421 121.372 119.950 0.002 0.000 2.613 48 F HA 0.571 5.098 4.527 -0.000 0.000 0.310 48 F C -0.058 175.745 175.800 0.005 0.000 1.085 48 F CA -1.147 56.859 58.000 0.010 0.000 0.945 48 F CB 2.096 41.124 39.000 0.046 0.000 1.298 48 F HN 0.498 nan 8.300 nan 0.000 0.455 49 Q N 0.132 120.061 119.800 0.215 0.000 2.399 49 Q HA 0.830 5.170 4.340 -0.000 0.000 0.276 49 Q C -1.920 174.161 176.000 0.135 0.000 1.098 49 Q CA -1.170 54.702 55.803 0.116 0.000 0.827 49 Q CB 2.573 31.350 28.738 0.065 0.000 1.386 49 Q HN 0.433 nan 8.270 nan 0.000 0.443 50 V N 2.033 122.002 119.914 0.091 0.000 2.318 50 V HA 0.203 4.323 4.120 -0.000 0.000 0.271 50 V C 0.148 176.286 176.094 0.073 0.000 1.030 50 V CA -0.375 61.983 62.300 0.097 0.000 0.844 50 V CB 0.629 32.502 31.823 0.083 0.000 1.015 50 V HN 0.830 nan 8.190 nan 0.000 0.460 63 R N 1.533 122.044 120.500 0.020 0.000 2.162 63 R HA -0.118 4.221 4.340 -0.000 0.000 0.245 63 R C 0.675 176.990 176.300 0.026 0.000 1.129 63 R CA 2.809 58.921 56.100 0.021 0.000 0.940 63 R CB -2.484 27.827 30.300 0.018 0.000 0.875 63 R HN 0.588 nan 8.270 nan 0.000 0.437 64 P HA -0.142 nan 4.420 nan 0.000 0.216 64 P C 1.398 178.724 177.300 0.042 0.000 1.154 64 P CA 1.273 64.394 63.100 0.035 0.000 0.865 64 P CB -0.174 31.550 31.700 0.039 0.000 0.789 65 L N -1.012 120.237 121.223 0.043 0.000 2.056 65 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 65 L C 2.435 179.334 176.870 0.048 0.000 1.078 65 L CA 1.308 56.178 54.840 0.050 0.000 0.749 65 L CB -0.859 41.226 42.059 0.044 0.000 0.901 65 L HN -0.096 nan 8.230 nan 0.000 0.433 66 E N 0.005 120.228 120.200 0.039 0.000 2.110 66 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 66 E C 2.150 178.774 176.600 0.040 0.000 0.988 66 E CA 0.933 57.356 56.400 0.038 0.000 0.804 66 E CB -0.231 29.486 29.700 0.028 0.000 0.745 66 E HN 0.369 nan 8.360 nan 0.000 0.458 67 R N 0.166 120.687 120.500 0.036 0.000 2.070 67 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 67 R C 2.359 178.685 176.300 0.043 0.000 1.137 67 R CA 1.785 57.905 56.100 0.033 0.000 0.945 67 R CB -0.251 30.066 30.300 0.028 0.000 0.845 67 R HN 0.088 nan 8.270 nan 0.000 0.430 68 M N 1.290 120.920 119.600 0.050 0.000 2.108 68 M HA -0.167 4.312 4.480 -0.000 0.000 0.261 68 M C 1.691 178.040 176.300 0.083 0.000 1.066 68 M CA 1.895 57.231 55.300 0.061 0.000 1.107 68 M CB -0.046 32.592 32.600 0.062 0.000 1.356 68 M HN 0.041 nan 8.290 nan 0.000 0.406 69 K N -0.210 120.243 120.400 0.088 0.000 2.103 69 K HA -0.168 4.151 4.320 -0.000 0.000 0.207 69 K C 1.645 178.322 176.600 0.128 0.000 1.048 69 K CA 1.586 57.947 56.287 0.124 0.000 0.930 69 K CB -0.348 32.218 32.500 0.109 0.000 0.716 69 K HN 0.398 nan 8.250 nan 0.000 0.444 70 D N -0.072 120.374 120.400 0.077 0.000 2.117 70 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 70 D C 1.844 178.168 176.300 0.040 0.000 0.982 70 D CA 1.222 55.248 54.000 0.043 0.000 0.828 70 D CB -0.336 40.476 40.800 0.020 0.000 0.967 70 D HN 0.107 nan 8.370 nan 0.000 0.464 71 T N 1.148 115.733 114.554 0.052 0.000 2.708 71 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 71 T C 2.196 176.945 174.700 0.082 0.000 1.037 71 T CA 0.652 62.784 62.100 0.054 0.000 1.146 71 T CB -0.280 68.618 68.868 0.050 0.000 0.865 71 T HN 0.121 nan 8.240 nan 0.000 0.435 72 L N 0.488 121.782 121.223 0.119 0.000 2.046 72 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 72 L C 2.866 179.838 176.870 0.170 0.000 1.077 72 L CA 1.436 56.378 54.840 0.171 0.000 0.747 72 L CB -0.581 41.610 42.059 0.220 0.000 0.896 72 L HN 0.182 nan 8.230 nan 0.000 0.432 73 R N 0.570 121.136 120.500 0.110 0.000 2.083 73 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 73 R C 2.357 178.703 176.300 0.076 0.000 1.137 73 R CA 1.622 57.640 56.100 -0.136 0.000 0.951 73 R CB -0.276 29.906 30.300 -0.198 0.000 0.851 73 R HN 0.326 nan 8.270 nan 0.000 0.434 74 A N 0.783 123.625 122.820 0.036 0.000 1.902 74 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 74 A C 2.402 180.042 177.584 0.094 0.000 1.181 74 A CA 1.730 53.790 52.037 0.039 0.000 0.623 74 A CB -0.866 18.129 19.000 -0.008 0.000 0.818 74 A HN 0.576 nan 8.150 nan 0.000 0.443 75 A N -1.343 121.533 122.820 0.093 0.000 1.908 75 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 75 A C 2.147 179.778 177.584 0.078 0.000 1.181 75 A CA 1.827 53.917 52.037 0.089 0.000 0.627 75 A CB -0.889 18.176 19.000 0.110 0.000 0.818 75 A HN 0.772 nan 8.150 nan 0.000 0.445 76 Y N -0.748 119.568 120.300 0.026 0.000 2.097 76 Y HA -0.236 4.313 4.550 -0.000 0.000 0.282 76 Y C 2.019 177.891 175.900 -0.047 0.000 1.152 76 Y CA 2.073 60.150 58.100 -0.039 0.000 1.136 76 Y CB -0.617 37.772 38.460 -0.119 0.000 0.975 76 Y HN 0.279 nan 8.280 nan 0.000 0.498 77 F N 0.014 119.864 119.950 -0.166 0.000 2.202 77 F HA -0.227 4.300 4.527 -0.001 0.000 0.301 77 F C 2.576 178.256 175.800 -0.201 0.000 1.082 77 F CA 2.025 59.914 58.000 -0.185 0.000 1.313 77 F CB -0.553 38.403 39.000 -0.073 0.000 1.024 77 F HN 0.238 nan 8.300 nan 0.000 0.495 78 T N -3.890 110.680 114.554 0.027 0.000 3.065 78 T HA 0.329 4.679 4.350 -0.000 0.000 0.252 78 T C 1.676 176.339 174.700 -0.062 0.000 1.099 78 T CA 0.506 62.601 62.100 -0.009 0.000 1.063 78 T CB 0.166 69.043 68.868 0.015 0.000 0.948 78 T HN 0.413 nan 8.240 nan 0.000 0.506 79 G N 1.768 110.498 108.800 -0.116 0.000 2.147 79 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 79 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 79 G C 0.029 174.912 174.900 -0.028 0.000 1.005 79 G CA -0.095 44.943 45.100 -0.103 0.000 0.713 79 G HN 0.551 nan 8.290 nan 0.000 0.515 80 I N 0.610 121.177 120.570 -0.004 0.000 2.710 80 I HA 0.107 4.277 4.170 -0.000 0.000 0.286 80 I C 0.939 177.088 176.117 0.054 0.000 1.181 80 I CA 0.014 61.328 61.300 0.024 0.000 1.430 80 I CB 0.618 38.636 38.000 0.030 0.000 1.367 80 I HN 0.020 nan 8.210 nan 0.000 0.577 81 K N 5.372 125.803 120.400 0.052 0.000 2.322 81 K HA 0.241 4.560 4.320 -0.000 0.000 0.283 81 K C -0.617 176.033 176.600 0.084 0.000 1.042 81 K CA -0.450 55.882 56.287 0.074 0.000 0.958 81 K CB 1.056 33.583 32.500 0.046 0.000 0.984 81 K HN 0.255 nan 8.250 nan 0.000 0.473 82 V N 2.655 122.648 119.914 0.132 0.000 2.406 82 V HA 0.012 4.132 4.120 -0.000 0.000 0.272 82 V C 1.604 177.696 176.094 -0.003 0.000 1.043 82 V CA 0.048 62.404 62.300 0.094 0.000 0.915 82 V CB 1.205 33.155 31.823 0.211 0.000 0.988 82 V HN 0.881 nan 8.190 nan 0.000 0.466 83 S N 4.709 120.400 115.700 -0.016 0.000 2.341 83 S HA 0.175 4.645 4.470 -0.000 0.000 0.216 83 S C 0.710 175.270 174.600 -0.068 0.000 1.034 83 S CA 0.803 58.981 58.200 -0.036 0.000 0.964 83 S CB 0.166 63.353 63.200 -0.021 0.000 0.882 83 S HN 0.745 nan 8.310 nan 0.000 0.469 84 K N 0.155 120.513 120.400 -0.070 0.000 2.508 84 K HA 0.569 4.889 4.320 -0.000 0.000 0.260 84 K C -1.673 174.858 176.600 -0.115 0.000 0.949 84 K CA -0.539 55.696 56.287 -0.088 0.000 0.834 84 K CB 2.070 34.532 32.500 -0.062 0.000 1.365 84 K HN 0.168 nan 8.250 nan 0.000 0.437 85 L N 1.241 122.372 121.223 -0.152 0.000 2.365 85 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 85 L C -0.699 176.092 176.870 -0.130 0.000 1.000 85 L CA -1.092 53.628 54.840 -0.199 0.000 0.819 85 L CB 1.969 43.760 42.059 -0.445 0.000 1.284 85 L HN 0.692 nan 8.230 nan 0.000 0.418 86 c N 4.993 123.503 118.600 -0.150 0.000 2.285 86 c HA 0.734 5.304 4.570 -0.000 0.000 0.335 86 c C 0.137 174.091 174.090 -0.226 0.000 1.267 86 c CA -0.437 55.793 56.329 -0.164 0.000 1.762 86 c CB -0.013 42.384 42.510 -0.188 0.000 2.365 86 c HN 0.600 nan 8.230 nan 0.000 0.527 87 V N 4.723 124.554 119.914 -0.138 0.000 2.914 87 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 87 V C -0.784 175.260 176.094 -0.084 0.000 1.084 87 V CA -0.874 61.382 62.300 -0.074 0.000 0.963 87 V CB 1.685 33.616 31.823 0.180 0.000 1.025 87 V HN 0.907 nan 8.190 nan 0.000 0.432 88 W N 3.767 125.127 121.300 0.100 0.000 2.345 88 W HA 0.325 4.985 4.660 -0.000 0.000 0.308 88 W C 0.494 177.081 176.519 0.114 0.000 1.273 88 W CA -0.100 57.296 57.345 0.085 0.000 1.243 88 W CB 1.097 30.591 29.460 0.056 0.000 1.260 88 W HN 1.023 nan 8.180 nan 0.000 0.509 89 N N 0.985 119.865 118.700 0.300 0.000 2.276 89 N HA -0.122 4.617 4.740 -0.000 0.000 0.212 89 N C 0.342 175.955 175.510 0.171 0.000 1.127 89 N CA -0.077 53.110 53.050 0.230 0.000 0.834 89 N CB -0.706 37.892 38.487 0.185 0.000 1.014 89 N HN 0.492 nan 8.380 nan 0.000 0.491 90 N N -0.647 118.162 118.700 0.181 0.000 2.268 90 N HA 0.058 4.797 4.740 -0.000 0.000 0.204 90 N C -0.530 175.032 175.510 0.088 0.000 1.124 90 N CA -0.345 52.772 53.050 0.112 0.000 0.838 90 N CB 0.284 38.827 38.487 0.093 0.000 0.994 90 N HN -0.096 nan 8.380 nan 0.000 0.489 91 K N 0.858 121.327 120.400 0.116 0.000 2.385 91 K HA 0.413 4.733 4.320 -0.000 0.000 0.248 91 K C -0.927 175.721 176.600 0.079 0.000 0.955 91 K CA -0.462 55.875 56.287 0.083 0.000 0.816 91 K CB 2.036 34.592 32.500 0.093 0.000 1.250 91 K HN -0.085 nan 8.250 nan 0.000 0.434 92 T N 2.330 116.910 114.554 0.044 0.000 2.841 92 T HA 0.451 4.800 4.350 -0.000 0.000 0.285 92 T C -2.357 172.346 174.700 0.005 0.000 0.991 92 T CA -1.383 60.729 62.100 0.021 0.000 0.966 92 T CB 1.518 70.390 68.868 0.006 0.000 0.962 92 T HN 0.269 nan 8.240 nan 0.000 0.438 93 P HA 0.117 nan 4.420 nan 0.000 0.270 93 P C 0.023 177.353 177.300 0.050 0.000 1.227 93 P CA -0.396 62.683 63.100 -0.035 0.000 0.788 93 P CB 0.338 32.001 31.700 -0.062 0.000 0.926 94 N N -0.500 118.245 118.700 0.075 0.000 2.407 94 N HA 0.111 4.850 4.740 -0.000 0.000 0.250 94 N C 0.014 175.715 175.510 0.319 0.000 1.236 94 N CA 0.111 53.307 53.050 0.243 0.000 0.879 94 N CB 0.236 38.939 38.487 0.360 0.000 1.088 94 N HN 0.304 nan 8.380 nan 0.000 0.450 95 S N 2.035 117.934 115.700 0.332 0.000 2.508 95 S HA 0.363 4.833 4.470 -0.000 0.000 0.284 95 S C -0.159 174.650 174.600 0.350 0.000 1.192 95 S CA -0.819 57.591 58.200 0.349 0.000 1.070 95 S CB 0.360 63.790 63.200 0.384 0.000 1.004 95 S HN 0.316 nan 8.310 nan 0.000 0.493 96 I N 4.594 125.306 120.570 0.237 0.000 2.352 96 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 96 I C 1.084 177.206 176.117 0.009 0.000 1.036 96 I CA -0.358 60.978 61.300 0.061 0.000 1.336 96 I CB 1.303 39.324 38.000 0.035 0.000 1.407 96 I HN 0.855 nan 8.210 nan 0.000 0.497 97 A N 5.445 128.067 122.820 -0.330 0.000 2.014 97 A HA 0.676 4.996 4.320 -0.000 0.000 0.210 97 A C 0.872 178.293 177.584 -0.271 0.000 1.188 97 A CA 0.685 52.381 52.037 -0.567 0.000 0.731 97 A CB 0.262 18.447 19.000 -1.359 0.000 0.858 97 A HN 0.740 nan 8.150 nan 0.000 0.464 98 A N -1.085 121.607 122.820 -0.213 0.000 2.604 98 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 98 A C -1.283 176.241 177.584 -0.100 0.000 1.067 98 A CA -0.274 51.690 52.037 -0.122 0.000 0.683 98 A CB 0.756 19.689 19.000 -0.112 0.000 1.281 98 A HN 0.678 nan 8.150 nan 0.000 0.407 99 I N 0.182 120.717 120.570 -0.058 0.000 2.647 99 I HA 0.626 4.796 4.170 -0.000 0.000 0.295 99 I C -0.719 175.381 176.117 -0.029 0.000 1.078 99 I CA -0.307 60.966 61.300 -0.045 0.000 1.048 99 I CB 1.871 39.864 38.000 -0.011 0.000 1.239 99 I HN 0.815 nan 8.210 nan 0.000 0.421 100 E N 7.659 127.841 120.200 -0.030 0.000 2.199 100 E HA 0.492 4.842 4.350 -0.000 0.000 0.265 100 E C -1.911 174.685 176.600 -0.006 0.000 0.882 100 E CA -0.694 55.695 56.400 -0.018 0.000 0.759 100 E CB 1.564 31.249 29.700 -0.026 0.000 1.148 100 E HN 0.589 nan 8.360 nan 0.000 0.412 101 L N 3.352 124.577 121.223 0.004 0.000 2.307 101 L HA 0.613 4.952 4.340 -0.000 0.000 0.284 101 L C -0.020 176.855 176.870 0.007 0.000 1.023 101 L CA -0.513 54.335 54.840 0.014 0.000 0.810 101 L CB 1.641 43.713 42.059 0.022 0.000 1.231 101 L HN 0.532 nan 8.230 nan 0.000 0.423 102 S N 0.000 115.704 115.700 0.007 0.000 2.498 102 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 102 S CA 0.000 58.202 58.200 0.003 0.000 1.107 102 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517