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 2ii7_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSIGRTCWAI AEGYIPPYGN GPEPQFISHE TVCILNAGDE DAHVEITIYY DATA SEQUENCE SDKEPVGPYR LTVPARRTKH VRFNDLNDPA PIPHDTDFAS VIQSNVPIVV DATA SEQUENCE QHTRLDSRQA ENALL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.880 176.870 0.016 0.000 1.165 2 L CA 0.000 54.847 54.840 0.011 0.000 0.813 2 L CB 0.000 42.064 42.059 0.009 0.000 0.961 3 S N 1.724 117.435 115.700 0.018 0.000 2.415 3 S HA 0.786 5.256 4.470 0.000 0.000 0.313 3 S C -0.359 174.262 174.600 0.036 0.000 1.067 3 S CA -0.397 57.818 58.200 0.026 0.000 1.099 3 S CB -0.664 62.549 63.200 0.021 0.000 0.991 3 S HN 0.233 nan 8.310 nan 0.000 0.491 4 I N 2.300 122.899 120.570 0.049 0.000 2.707 4 I HA 0.814 4.984 4.170 0.000 0.000 0.309 4 I C 1.012 177.196 176.117 0.111 0.000 1.001 4 I CA -0.499 60.841 61.300 0.067 0.000 1.129 4 I CB 1.314 39.351 38.000 0.062 0.000 1.308 4 I HN 0.921 nan 8.210 nan 0.000 0.466 5 G N 3.312 112.201 108.800 0.148 0.000 2.660 5 G HA2 -0.103 3.857 3.960 0.000 0.000 0.215 5 G HA3 -0.103 3.857 3.960 0.000 0.000 0.215 5 G C -0.781 174.225 174.900 0.178 0.000 1.345 5 G CA -0.393 44.871 45.100 0.274 0.000 0.877 5 G HN 0.978 nan 8.290 nan 0.000 0.549 6 R N -2.358 118.287 120.500 0.243 0.000 2.869 6 R HA 0.765 5.105 4.340 0.000 0.000 0.263 6 R C 0.821 177.221 176.300 0.166 0.000 1.066 6 R CA 0.031 56.151 56.100 0.033 0.000 0.960 6 R CB 0.901 31.034 30.300 -0.278 0.000 1.221 6 R HN 1.190 nan 8.270 nan 0.000 0.474 7 T N -3.414 111.173 114.554 0.056 0.000 3.107 7 T HA 0.164 4.514 4.350 0.000 0.000 0.249 7 T C 0.369 175.137 174.700 0.112 0.000 1.096 7 T CA -0.277 61.890 62.100 0.111 0.000 1.012 7 T CB -0.615 68.291 68.868 0.062 0.000 0.977 7 T HN 0.495 nan 8.240 nan 0.000 0.527 8 C N 1.214 120.511 119.300 -0.004 0.000 2.607 8 C HA 0.740 5.200 4.460 0.000 0.000 0.350 8 C C -2.109 172.787 174.990 -0.157 0.000 1.101 8 C CA -1.243 57.781 59.018 0.011 0.000 1.282 8 C CB -0.396 27.326 27.740 -0.030 0.000 1.825 8 C HN 0.606 nan 8.230 nan 0.000 0.460 9 W N 4.042 125.358 121.300 0.027 0.000 2.844 9 W HA 0.729 5.389 4.660 0.000 0.000 0.340 9 W C -0.173 176.362 176.519 0.027 0.000 1.093 9 W CA -0.293 57.066 57.345 0.023 0.000 1.212 9 W CB 1.972 31.446 29.460 0.024 0.000 1.422 9 W HN 0.965 nan 8.180 nan 0.000 0.515 10 A N 3.112 126.074 122.820 0.236 0.000 2.371 10 A HA 0.896 5.216 4.320 0.000 0.000 0.311 10 A C -1.375 176.292 177.584 0.138 0.000 1.068 10 A CA -0.747 51.369 52.037 0.132 0.000 0.744 10 A CB 0.836 19.852 19.000 0.027 0.000 1.239 10 A HN 0.611 nan 8.150 nan 0.000 0.435 11 I N 2.567 123.200 120.570 0.105 0.000 2.411 11 I HA 0.333 4.503 4.170 0.000 0.000 0.284 11 I C 1.116 177.235 176.117 0.004 0.000 1.012 11 I CA -0.546 60.812 61.300 0.096 0.000 1.119 11 I CB 1.923 39.994 38.000 0.117 0.000 1.261 11 I HN 0.785 nan 8.210 nan 0.000 0.448 12 A N 4.337 127.154 122.820 -0.005 0.000 2.066 12 A HA -0.047 4.273 4.320 0.000 0.000 0.218 12 A C 0.999 178.523 177.584 -0.100 0.000 1.157 12 A CA 1.078 53.080 52.037 -0.057 0.000 0.670 12 A CB -0.114 18.861 19.000 -0.043 0.000 0.804 12 A HN 0.698 nan 8.150 nan 0.000 0.453 13 E N -0.665 119.489 120.200 -0.077 0.000 2.248 13 E HA 0.553 4.903 4.350 0.000 0.000 0.272 13 E C -0.250 176.116 176.600 -0.389 0.000 1.008 13 E CA 0.123 56.441 56.400 -0.136 0.000 0.856 13 E CB 1.336 31.033 29.700 -0.005 0.000 1.120 13 E HN 0.379 nan 8.360 nan 0.000 0.397 14 G N 2.304 110.718 108.800 -0.644 0.000 2.524 14 G HA2 0.415 4.375 3.960 0.000 0.000 0.306 14 G HA3 0.415 4.375 3.960 0.000 0.000 0.306 14 G C -2.265 171.981 174.900 -1.090 0.000 1.420 14 G CA -0.606 43.524 45.100 -1.617 0.000 1.086 14 G HN 0.401 nan 8.290 nan 0.000 0.591 15 Y N 2.638 122.612 120.300 -0.543 0.000 2.357 15 Y HA 0.551 5.101 4.550 0.000 0.000 0.319 15 Y C -1.353 174.626 175.900 0.133 0.000 1.225 15 Y CA -1.110 56.990 58.100 0.000 0.000 1.095 15 Y CB 1.309 39.746 38.460 -0.038 0.000 1.302 15 Y HN 0.568 nan 8.280 nan 0.000 0.429 16 I N 8.841 129.179 120.570 -0.386 0.000 2.359 16 I HA 0.364 4.534 4.170 0.000 0.000 0.284 16 I C -2.436 173.226 176.117 -0.759 0.000 1.018 16 I CA -2.129 58.903 61.300 -0.446 0.000 1.173 16 I CB 1.331 39.036 38.000 -0.491 0.000 1.326 16 I HN 0.406 nan 8.210 nan 0.000 0.462 17 P HA 0.029 nan 4.420 nan 0.000 0.265 17 P C -2.310 174.950 177.300 -0.066 0.000 1.187 17 P CA -0.688 62.292 63.100 -0.201 0.000 0.766 17 P CB -0.159 31.628 31.700 0.143 0.000 0.820 18 P HA 0.042 nan 4.420 nan 0.000 0.271 18 P C -1.295 176.157 177.300 0.254 0.000 1.220 18 P CA 0.454 63.653 63.100 0.165 0.000 0.768 18 P CB 0.412 32.202 31.700 0.151 0.000 0.848 19 Y N 3.220 123.586 120.300 0.109 0.000 2.914 19 Y HA 0.651 5.201 4.550 0.000 0.000 0.315 19 Y C 0.646 176.593 175.900 0.078 0.000 1.345 19 Y CA -0.477 57.676 58.100 0.089 0.000 1.121 19 Y CB 0.965 39.455 38.460 0.050 0.000 1.363 19 Y HN 0.494 nan 8.280 nan 0.000 0.566 20 G N 0.320 108.519 108.800 -1.003 0.000 2.666 20 G HA2 0.081 4.041 3.960 0.000 0.000 0.207 20 G HA3 0.081 4.041 3.960 0.000 0.000 0.207 20 G C -0.304 174.319 174.900 -0.461 0.000 1.481 20 G CA -0.520 44.183 45.100 -0.660 0.000 1.071 20 G HN 0.578 nan 8.290 nan 0.000 0.572 21 N N 0.493 118.999 118.700 -0.324 0.000 2.327 21 N HA 0.189 4.930 4.740 0.000 0.000 0.231 21 N C 0.646 176.087 175.510 -0.114 0.000 1.130 21 N CA 0.083 53.034 53.050 -0.165 0.000 0.845 21 N CB 0.857 39.279 38.487 -0.109 0.000 1.073 21 N HN 0.449 nan 8.380 nan 0.000 0.496 22 G N 0.523 109.221 108.800 -0.171 0.000 2.795 22 G HA2 0.528 4.488 3.960 0.000 0.000 0.267 22 G HA3 0.528 4.488 3.960 0.000 0.000 0.267 22 G C -2.723 172.380 174.900 0.338 0.000 1.362 22 G CA -0.944 44.207 45.100 0.085 0.000 1.048 22 G HN -0.037 nan 8.290 nan 0.000 0.547 23 P HA 0.259 nan 4.420 nan 0.000 0.281 23 P C -0.412 176.932 177.300 0.073 0.000 1.252 23 P CA -0.451 62.757 63.100 0.180 0.000 0.778 23 P CB 0.735 32.483 31.700 0.081 0.000 0.895 24 E N 4.794 124.966 120.200 -0.047 0.000 2.652 24 E HA 0.022 4.372 4.350 0.000 0.000 0.255 24 E C -2.092 174.187 176.600 -0.535 0.000 0.952 24 E CA -1.232 54.941 56.400 -0.379 0.000 0.947 24 E CB -0.681 28.858 29.700 -0.269 0.000 0.912 24 E HN 0.310 nan 8.360 nan 0.000 0.489 25 P HA -0.029 nan 4.420 nan 0.000 0.272 25 P C 0.224 177.233 177.300 -0.485 0.000 1.230 25 P CA -0.426 62.161 63.100 -0.855 0.000 0.788 25 P CB 0.652 31.298 31.700 -1.756 0.000 0.949 26 Q N 0.593 120.213 119.800 -0.299 0.000 2.369 26 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 26 Q C 1.019 176.929 176.000 -0.150 0.000 0.963 26 Q CA 1.132 56.855 55.803 -0.133 0.000 0.894 26 Q CB -0.426 28.286 28.738 -0.043 0.000 0.965 26 Q HN 0.632 nan 8.270 nan 0.000 0.475 27 F N -1.116 118.817 119.950 -0.028 0.000 2.873 27 F HA 0.465 4.992 4.527 0.000 0.000 0.289 27 F C 0.097 175.905 175.800 0.014 0.000 1.206 27 F CA -0.887 57.101 58.000 -0.021 0.000 1.401 27 F CB -0.112 38.882 39.000 -0.009 0.000 0.996 27 F HN -0.233 nan 8.300 nan 0.000 0.511 28 I N -0.187 120.324 120.570 -0.100 0.000 2.828 28 I HA 0.369 4.539 4.170 0.000 0.000 0.302 28 I C -0.046 176.180 176.117 0.181 0.000 1.101 28 I CA -1.133 60.173 61.300 0.010 0.000 1.031 28 I CB 2.360 40.260 38.000 -0.168 0.000 1.231 28 I HN -0.070 nan 8.210 nan 0.000 0.427 29 S N 4.458 120.255 115.700 0.161 0.000 2.711 29 S HA -0.005 4.465 4.470 0.000 0.000 0.335 29 S C -0.084 174.659 174.600 0.237 0.000 1.175 29 S CA 0.068 58.383 58.200 0.191 0.000 1.372 29 S CB -0.908 62.409 63.200 0.195 0.000 1.337 29 S HN 0.372 nan 8.310 nan 0.000 0.572 30 H N 1.661 120.746 119.070 0.025 0.000 3.262 30 H HA 0.115 4.671 4.556 0.000 0.000 0.270 30 H C 0.644 176.022 175.328 0.084 0.000 1.431 30 H CA -0.510 55.554 56.048 0.026 0.000 1.237 30 H CB -0.740 29.027 29.762 0.008 0.000 1.443 30 H HN 0.621 nan 8.280 nan 0.000 0.609 31 E N 1.252 121.595 120.200 0.237 0.000 2.757 31 E HA -0.046 4.304 4.350 0.000 0.000 0.238 31 E C -0.350 176.400 176.600 0.250 0.000 1.057 31 E CA 0.305 56.885 56.400 0.300 0.000 0.952 31 E CB 0.201 30.113 29.700 0.354 0.000 0.934 31 E HN 0.328 nan 8.360 nan 0.000 0.518 32 T N 2.703 117.343 114.554 0.143 0.000 2.932 32 T HA 0.411 4.761 4.350 0.000 0.000 0.289 32 T C -0.742 173.850 174.700 -0.181 0.000 1.039 32 T CA -0.729 61.339 62.100 -0.055 0.000 1.024 32 T CB 1.718 70.581 68.868 -0.009 0.000 1.090 32 T HN 0.171 nan 8.240 nan 0.000 0.496 33 V N 1.754 121.441 119.914 -0.377 0.000 2.304 33 V HA 0.246 4.366 4.120 0.000 0.000 0.278 33 V C -0.149 175.742 176.094 -0.338 0.000 1.018 33 V CA -0.855 61.219 62.300 -0.376 0.000 0.814 33 V CB 0.469 31.972 31.823 -0.532 0.000 1.021 33 V HN 1.061 nan 8.190 nan 0.000 0.440 34 C N 6.919 126.000 119.300 -0.364 0.000 2.394 34 C HA 0.584 5.044 4.460 0.000 0.000 0.362 34 C C 0.364 175.154 174.990 -0.334 0.000 1.268 34 C CA -0.613 58.111 59.018 -0.491 0.000 1.828 34 C CB -0.934 26.421 27.740 -0.641 0.000 2.442 34 C HN 0.660 nan 8.230 nan 0.000 0.549 35 I N 4.036 124.464 120.570 -0.237 0.000 2.569 35 I HA 0.567 4.737 4.170 0.000 0.000 0.296 35 I C -0.502 175.544 176.117 -0.118 0.000 1.028 35 I CA -0.617 60.560 61.300 -0.205 0.000 1.082 35 I CB 1.682 39.585 38.000 -0.163 0.000 1.264 35 I HN 0.407 nan 8.210 nan 0.000 0.429 36 L N 5.775 126.924 121.223 -0.123 0.000 2.386 36 L HA 0.510 4.850 4.340 0.000 0.000 0.271 36 L C -1.045 175.801 176.870 -0.040 0.000 0.993 36 L CA -0.099 54.705 54.840 -0.059 0.000 0.819 36 L CB 1.855 43.884 42.059 -0.050 0.000 1.294 36 L HN 0.672 nan 8.230 nan 0.000 0.414 37 N N 3.614 122.304 118.700 -0.017 0.000 2.682 37 N HA 0.468 5.208 4.740 0.000 0.000 0.252 37 N C 0.072 175.583 175.510 0.001 0.000 1.081 37 N CA 0.202 53.249 53.050 -0.004 0.000 0.844 37 N CB 1.560 40.044 38.487 -0.006 0.000 1.167 37 N HN 0.869 nan 8.380 nan 0.000 0.523 38 A N 2.244 125.069 122.820 0.007 0.000 2.238 38 A HA 0.229 4.550 4.320 0.000 0.000 0.208 38 A C 1.144 178.732 177.584 0.008 0.000 1.177 38 A CA 0.180 52.222 52.037 0.008 0.000 0.804 38 A CB -0.160 18.848 19.000 0.013 0.000 0.823 38 A HN 0.605 nan 8.150 nan 0.000 0.482 39 G N -1.113 107.691 108.800 0.007 0.000 2.651 39 G HA2 0.327 4.287 3.960 0.000 0.000 0.260 39 G HA3 0.327 4.287 3.960 0.000 0.000 0.260 39 G C -0.085 174.814 174.900 -0.003 0.000 1.216 39 G CA -0.137 44.965 45.100 0.003 0.000 0.913 39 G HN 0.185 nan 8.290 nan 0.000 0.535 40 D N -1.101 119.296 120.400 -0.005 0.000 2.349 40 D HA 0.066 4.706 4.640 0.000 0.000 0.214 40 D C 0.506 176.797 176.300 -0.014 0.000 1.063 40 D CA 0.442 54.438 54.000 -0.006 0.000 0.847 40 D CB 0.797 41.595 40.800 -0.004 0.000 0.933 40 D HN 0.548 nan 8.370 nan 0.000 0.513 41 E N 1.257 121.442 120.200 -0.024 0.000 2.199 41 E HA 0.149 4.499 4.350 0.000 0.000 0.269 41 E C -0.991 175.567 176.600 -0.070 0.000 0.899 41 E CA -0.774 55.599 56.400 -0.045 0.000 0.772 41 E CB 1.388 31.055 29.700 -0.055 0.000 1.155 41 E HN -0.267 nan 8.360 nan 0.000 0.408 42 D N 2.079 122.428 120.400 -0.085 0.000 2.525 42 D HA 0.114 4.754 4.640 0.000 0.000 0.235 42 D C -0.693 175.477 176.300 -0.216 0.000 1.137 42 D CA 0.529 54.471 54.000 -0.097 0.000 0.868 42 D CB 0.978 41.758 40.800 -0.034 0.000 1.180 42 D HN 0.445 nan 8.370 nan 0.000 0.465 43 A N 3.255 126.013 122.820 -0.104 0.000 2.252 43 A HA 0.276 4.596 4.320 0.000 0.000 0.309 43 A C -0.575 177.026 177.584 0.028 0.000 1.285 43 A CA -0.535 51.451 52.037 -0.085 0.000 0.900 43 A CB 0.088 19.080 19.000 -0.014 0.000 1.157 43 A HN 0.651 nan 8.150 nan 0.000 0.536 44 H N 2.177 121.265 119.070 0.029 0.000 2.818 44 H HA 0.343 4.900 4.556 0.000 0.000 0.269 44 H C -0.360 174.992 175.328 0.040 0.000 1.277 44 H CA -0.734 55.332 56.048 0.030 0.000 1.290 44 H CB 0.697 30.476 29.762 0.029 0.000 1.479 44 H HN 0.416 nan 8.280 nan 0.000 0.507 45 V N 3.544 123.549 119.914 0.152 0.000 2.649 45 V HA 0.062 4.182 4.120 0.000 0.000 0.292 45 V C 0.428 176.588 176.094 0.110 0.000 1.055 45 V CA -0.161 62.204 62.300 0.109 0.000 1.023 45 V CB 1.278 33.141 31.823 0.068 0.000 0.992 45 V HN 0.798 nan 8.190 nan 0.000 0.480 46 E N 4.417 124.687 120.200 0.116 0.000 2.244 46 E HA 0.519 4.869 4.350 0.000 0.000 0.260 46 E C -1.222 175.467 176.600 0.148 0.000 0.884 46 E CA -0.448 56.029 56.400 0.127 0.000 0.777 46 E CB 2.407 32.175 29.700 0.114 0.000 1.197 46 E HN 0.528 nan 8.360 nan 0.000 0.416 47 I N 1.946 122.622 120.570 0.178 0.000 2.412 47 I HA 0.312 4.482 4.170 0.000 0.000 0.296 47 I C -0.099 176.160 176.117 0.236 0.000 0.987 47 I CA -0.440 60.965 61.300 0.176 0.000 1.180 47 I CB 1.942 40.001 38.000 0.099 0.000 1.340 47 I HN 0.317 nan 8.210 nan 0.000 0.455 48 T N 6.281 120.957 114.554 0.204 0.000 2.812 48 T HA 0.524 4.874 4.350 0.000 0.000 0.282 48 T C -0.267 174.503 174.700 0.117 0.000 0.990 48 T CA -0.420 61.778 62.100 0.163 0.000 0.960 48 T CB 1.327 70.277 68.868 0.136 0.000 0.948 48 T HN 0.164 nan 8.240 nan 0.000 0.438 49 I N 3.460 124.023 120.570 -0.012 0.000 2.359 49 I HA 0.408 4.578 4.170 0.000 0.000 0.294 49 I C -0.661 175.283 176.117 -0.288 0.000 0.987 49 I CA -0.863 60.365 61.300 -0.119 0.000 1.225 49 I CB 0.926 38.743 38.000 -0.304 0.000 1.366 49 I HN 0.612 nan 8.210 nan 0.000 0.466 50 Y N 5.396 125.539 120.300 -0.261 0.000 2.446 50 Y HA 0.546 5.096 4.550 0.000 0.000 0.338 50 Y C -0.314 175.343 175.900 -0.405 0.000 1.055 50 Y CA -0.429 57.550 58.100 -0.202 0.000 1.101 50 Y CB 1.605 40.032 38.460 -0.056 0.000 1.221 50 Y HN 0.345 nan 8.280 nan 0.000 0.460 51 Y N -1.127 119.306 120.300 0.223 0.000 2.659 51 Y HA 0.280 4.830 4.550 0.000 0.000 0.333 51 Y C 1.100 177.087 175.900 0.144 0.000 1.064 51 Y CA -0.815 57.386 58.100 0.170 0.000 1.141 51 Y CB 1.725 40.252 38.460 0.111 0.000 1.316 51 Y HN 0.536 nan 8.280 nan 0.000 0.509 52 S N -1.748 114.130 115.700 0.296 0.000 2.528 52 S HA -0.028 4.442 4.470 0.000 0.000 0.219 52 S C 0.251 174.940 174.600 0.148 0.000 0.985 52 S CA 1.105 59.413 58.200 0.180 0.000 0.914 52 S CB -0.281 63.005 63.200 0.142 0.000 0.776 52 S HN 0.797 nan 8.310 nan 0.000 0.526 53 D N 0.652 121.148 120.400 0.160 0.000 2.415 53 D HA 0.149 4.789 4.640 0.000 0.000 0.269 53 D C 0.390 176.743 176.300 0.089 0.000 1.099 53 D CA -0.082 53.978 54.000 0.101 0.000 0.865 53 D CB -0.117 40.724 40.800 0.068 0.000 1.359 53 D HN 0.545 nan 8.370 nan 0.000 0.506 54 K N 0.160 120.629 120.400 0.114 0.000 2.306 54 K HA 0.475 4.795 4.320 0.000 0.000 0.236 54 K C -0.077 176.610 176.600 0.144 0.000 1.013 54 K CA -0.912 55.424 56.287 0.080 0.000 0.857 54 K CB 1.700 34.191 32.500 -0.015 0.000 1.214 54 K HN -0.275 nan 8.250 nan 0.000 0.449 55 E N 1.209 121.465 120.200 0.094 0.000 2.425 55 E HA 0.113 4.463 4.350 0.000 0.000 0.258 55 E C -2.116 174.541 176.600 0.094 0.000 1.151 55 E CA -1.497 54.953 56.400 0.083 0.000 0.958 55 E CB -0.047 29.677 29.700 0.041 0.000 0.968 55 E HN 0.421 nan 8.360 nan 0.000 0.451 56 P HA 0.004 nan 4.420 nan 0.000 0.268 56 P C -0.696 176.575 177.300 -0.048 0.000 1.205 56 P CA 0.010 62.980 63.100 -0.216 0.000 0.771 56 P CB 0.470 31.819 31.700 -0.585 0.000 0.858 57 V N 3.908 123.849 119.914 0.045 0.000 2.385 57 V HA 0.332 4.452 4.120 0.000 0.000 0.269 57 V C 1.354 177.506 176.094 0.096 0.000 1.043 57 V CA -0.129 62.249 62.300 0.130 0.000 0.906 57 V CB 0.331 32.343 31.823 0.315 0.000 0.995 57 V HN 0.879 nan 8.190 nan 0.000 0.467 58 G N 7.355 116.153 108.800 -0.004 0.000 3.802 58 G HA2 -0.088 3.872 3.960 0.000 0.000 0.362 58 G HA3 -0.088 3.872 3.960 0.000 0.000 0.362 58 G C -2.464 172.433 174.900 -0.005 0.000 1.316 58 G CA -0.549 44.528 45.100 -0.038 0.000 0.992 58 G HN 0.628 nan 8.290 nan 0.000 0.672 59 P HA 0.125 nan 4.420 nan 0.000 0.265 59 P C -0.887 176.423 177.300 0.016 0.000 1.222 59 P CA 0.264 63.398 63.100 0.056 0.000 0.767 59 P CB 0.103 31.820 31.700 0.029 0.000 0.801 60 Y N 3.349 123.664 120.300 0.024 0.000 2.595 60 Y HA 0.246 4.796 4.550 0.000 0.000 0.347 60 Y C 1.406 177.317 175.900 0.019 0.000 1.025 60 Y CA -0.160 57.953 58.100 0.021 0.000 1.295 60 Y CB 0.242 38.721 38.460 0.032 0.000 1.147 60 Y HN 0.138 nan 8.280 nan 0.000 0.515 61 R N 3.509 124.067 120.500 0.097 0.000 2.641 61 R HA 0.618 4.958 4.340 0.000 0.000 0.269 61 R C -0.719 175.621 176.300 0.068 0.000 1.074 61 R CA -0.435 55.705 56.100 0.067 0.000 1.133 61 R CB 0.888 31.196 30.300 0.013 0.000 1.029 61 R HN 0.717 nan 8.270 nan 0.000 0.488 62 L N -0.467 120.791 121.223 0.059 0.000 2.789 62 L HA 0.375 4.715 4.340 0.000 0.000 0.258 62 L C -1.639 175.270 176.870 0.064 0.000 0.966 62 L CA -0.492 54.378 54.840 0.049 0.000 0.916 62 L CB 2.815 44.901 42.059 0.045 0.000 1.475 62 L HN 0.559 nan 8.230 nan 0.000 0.418 63 T N 2.128 116.719 114.554 0.062 0.000 2.876 63 T HA 0.619 4.970 4.350 0.000 0.000 0.289 63 T C -1.102 173.639 174.700 0.068 0.000 1.014 63 T CA -0.366 61.797 62.100 0.104 0.000 0.986 63 T CB 2.036 70.983 68.868 0.131 0.000 1.021 63 T HN 0.365 nan 8.240 nan 0.000 0.458 64 V N 5.239 125.191 119.914 0.063 0.000 2.325 64 V HA 0.330 4.450 4.120 0.000 0.000 0.280 64 V C -2.382 173.727 176.094 0.025 0.000 1.016 64 V CA -2.182 60.135 62.300 0.029 0.000 0.818 64 V CB 0.939 32.767 31.823 0.009 0.000 1.019 64 V HN 0.681 nan 8.190 nan 0.000 0.434 65 P HA 0.046 nan 4.420 nan 0.000 0.266 65 P C 0.167 177.470 177.300 0.005 0.000 1.186 65 P CA 0.300 63.411 63.100 0.019 0.000 0.767 65 P CB 0.505 32.215 31.700 0.018 0.000 0.820 66 A N 3.941 126.760 122.820 -0.001 0.000 2.561 66 A HA -0.023 4.298 4.320 0.000 0.000 0.234 66 A C 0.680 178.263 177.584 -0.001 0.000 1.055 66 A CA 0.168 52.202 52.037 -0.005 0.000 0.756 66 A CB -0.815 18.181 19.000 -0.007 0.000 0.986 66 A HN 0.685 nan 8.150 nan 0.000 0.505 67 R N -0.175 120.324 120.500 -0.001 0.000 3.416 67 R HA -0.156 4.184 4.340 0.000 0.000 0.263 67 R C -0.350 175.951 176.300 0.001 0.000 1.053 67 R CA 1.086 57.187 56.100 0.001 0.000 0.705 67 R CB -1.263 29.038 30.300 0.001 0.000 1.124 67 R HN 0.742 nan 8.270 nan 0.000 0.444 68 R N -1.018 119.482 120.500 0.001 0.000 2.799 68 R HA 0.471 4.811 4.340 0.000 0.000 0.270 68 R C -0.141 176.162 176.300 0.005 0.000 1.010 68 R CA -0.695 55.407 56.100 0.003 0.000 0.916 68 R CB 1.969 32.271 30.300 0.003 0.000 1.228 68 R HN 0.060 nan 8.270 nan 0.000 0.469 69 T N -0.038 114.524 114.554 0.012 0.000 2.949 69 T HA 0.610 4.960 4.350 0.000 0.000 0.287 69 T C -1.256 173.473 174.700 0.048 0.000 1.034 69 T CA -0.594 61.525 62.100 0.031 0.000 1.018 69 T CB 1.181 70.086 68.868 0.061 0.000 1.135 69 T HN 0.517 nan 8.240 nan 0.000 0.532 70 K N 2.077 122.533 120.400 0.094 0.000 2.592 70 K HA 0.282 4.602 4.320 0.000 0.000 0.265 70 K C -1.847 174.849 176.600 0.161 0.000 1.006 70 K CA -0.612 55.736 56.287 0.102 0.000 0.907 70 K CB 0.517 33.033 32.500 0.026 0.000 1.309 70 K HN 0.691 nan 8.250 nan 0.000 0.452 71 H N 1.136 120.164 119.070 -0.071 0.000 2.548 71 H HA 0.357 4.913 4.556 0.000 0.000 0.331 71 H C -0.645 174.620 175.328 -0.106 0.000 1.093 71 H CA -0.393 55.602 56.048 -0.087 0.000 1.367 71 H CB 1.519 31.246 29.762 -0.058 0.000 1.455 71 H HN 0.144 nan 8.280 nan 0.000 0.519 72 V N 4.928 124.792 119.914 -0.084 0.000 2.380 72 V HA 0.292 4.412 4.120 0.000 0.000 0.286 72 V C 0.127 176.075 176.094 -0.243 0.000 1.015 72 V CA -0.840 61.365 62.300 -0.158 0.000 0.834 72 V CB 0.905 32.589 31.823 -0.231 0.000 1.009 72 V HN 0.695 nan 8.190 nan 0.000 0.428 73 R N 3.202 123.622 120.500 -0.133 0.000 2.347 73 R HA 0.292 4.632 4.340 0.000 0.000 0.304 73 R C 0.539 176.773 176.300 -0.111 0.000 1.072 73 R CA -0.208 55.832 56.100 -0.100 0.000 0.980 73 R CB 0.532 30.808 30.300 -0.040 0.000 0.986 73 R HN 0.591 nan 8.270 nan 0.000 0.448 74 F N 1.421 121.347 119.950 -0.040 0.000 2.161 74 F HA -0.265 4.262 4.527 0.000 0.000 0.300 74 F C 2.354 178.095 175.800 -0.097 0.000 1.089 74 F CA 1.387 59.343 58.000 -0.073 0.000 1.282 74 F CB -0.280 38.735 39.000 0.026 0.000 1.010 74 F HN 0.625 nan 8.300 nan 0.000 0.485 75 N N 0.706 119.473 118.700 0.111 0.000 2.149 75 N HA -0.186 4.554 4.740 0.000 0.000 0.188 75 N C 1.069 176.615 175.510 0.060 0.000 1.019 75 N CA 1.644 54.726 53.050 0.054 0.000 0.857 75 N CB -0.320 38.154 38.487 -0.022 0.000 0.997 75 N HN 0.198 nan 8.380 nan 0.000 0.426 76 D N 0.048 120.464 120.400 0.027 0.000 2.348 76 D HA -0.004 4.636 4.640 0.000 0.000 0.216 76 D C 0.026 176.354 176.300 0.047 0.000 0.970 76 D CA 0.106 54.120 54.000 0.023 0.000 0.889 76 D CB -0.036 40.762 40.800 -0.002 0.000 0.912 76 D HN 0.170 nan 8.370 nan 0.000 0.524 77 L N 1.247 122.505 121.223 0.058 0.000 2.416 77 L HA 0.158 4.498 4.340 0.000 0.000 0.272 77 L C 1.089 178.069 176.870 0.183 0.000 1.161 77 L CA 0.471 55.385 54.840 0.122 0.000 0.845 77 L CB 0.701 42.764 42.059 0.005 0.000 1.119 77 L HN 0.048 nan 8.230 nan 0.000 0.464 78 N N -0.791 118.044 118.700 0.225 0.000 2.026 78 N HA 0.078 4.818 4.740 0.000 0.000 0.239 78 N C -0.706 174.845 175.510 0.068 0.000 1.283 78 N CA -0.377 52.757 53.050 0.140 0.000 0.816 78 N CB 0.173 38.700 38.487 0.066 0.000 1.263 78 N HN 0.404 nan 8.380 nan 0.000 0.470 79 D N 0.551 120.964 120.400 0.022 0.000 2.308 79 D HA 0.423 5.063 4.640 0.000 0.000 0.242 79 D C -1.898 174.126 176.300 -0.462 0.000 1.059 79 D CA -2.241 51.674 54.000 -0.141 0.000 0.830 79 D CB 2.255 43.009 40.800 -0.076 0.000 1.161 79 D HN -0.167 nan 8.370 nan 0.000 0.494 80 P HA 0.038 nan 4.420 nan 0.000 0.215 80 P C -0.578 176.596 177.300 -0.210 0.000 1.153 80 P CA 1.108 63.992 63.100 -0.359 0.000 0.853 80 P CB 0.322 31.802 31.700 -0.366 0.000 0.788 81 A N -2.788 119.926 122.820 -0.177 0.000 2.594 81 A HA 0.647 4.967 4.320 0.000 0.000 0.291 81 A C -3.003 174.673 177.584 0.154 0.000 1.105 81 A CA -1.668 50.371 52.037 0.003 0.000 0.694 81 A CB 0.611 19.613 19.000 0.004 0.000 1.291 81 A HN -0.235 nan 8.150 nan 0.000 0.410 82 P HA 0.483 nan 4.420 nan 0.000 0.278 82 P C -0.808 176.541 177.300 0.082 0.000 1.238 82 P CA -0.203 62.955 63.100 0.096 0.000 0.794 82 P CB 0.449 32.165 31.700 0.026 0.000 0.955 83 I N 4.787 125.387 120.570 0.049 0.000 2.396 83 I HA 0.182 4.352 4.170 0.000 0.000 0.289 83 I C -1.934 174.211 176.117 0.046 0.000 1.056 83 I CA -2.028 59.255 61.300 -0.028 0.000 1.365 83 I CB -0.255 37.536 38.000 -0.347 0.000 1.407 83 I HN 0.221 nan 8.210 nan 0.000 0.509 84 P HA -0.002 nan 4.420 nan 0.000 0.260 84 P C -0.405 176.978 177.300 0.139 0.000 1.185 84 P CA 0.364 63.482 63.100 0.031 0.000 0.763 84 P CB 0.083 31.759 31.700 -0.040 0.000 0.776 85 H N 2.067 121.105 119.070 -0.054 0.000 2.671 85 H HA -0.015 4.541 4.556 0.000 0.000 0.372 85 H C 0.834 176.113 175.328 -0.081 0.000 1.227 85 H CA -0.484 55.512 56.048 -0.086 0.000 1.426 85 H CB 0.406 30.131 29.762 -0.063 0.000 1.480 85 H HN 0.564 nan 8.280 nan 0.000 0.611 86 D N 0.916 121.247 120.400 -0.115 0.000 2.708 86 D HA -0.164 4.476 4.640 0.000 0.000 0.236 86 D C -1.087 175.328 176.300 0.190 0.000 1.146 86 D CA 0.784 54.765 54.000 -0.032 0.000 0.662 86 D CB -0.852 40.024 40.800 0.128 0.000 1.059 86 D HN 0.545 nan 8.370 nan 0.000 0.428 87 T N 1.386 116.051 114.554 0.185 0.000 2.928 87 T HA 0.202 4.552 4.350 0.000 0.000 0.296 87 T C -0.699 174.307 174.700 0.509 0.000 1.000 87 T CA -0.864 61.438 62.100 0.337 0.000 0.989 87 T CB 1.860 70.895 68.868 0.278 0.000 1.005 87 T HN -0.078 nan 8.240 nan 0.000 0.442 88 D N 3.329 123.991 120.400 0.436 0.000 2.343 88 D HA 0.430 5.070 4.640 0.000 0.000 0.255 88 D C -0.114 176.368 176.300 0.305 0.000 1.187 88 D CA 0.236 54.424 54.000 0.313 0.000 0.875 88 D CB 0.480 41.369 40.800 0.148 0.000 1.136 88 D HN 0.456 nan 8.370 nan 0.000 0.469 89 F N 0.230 120.188 119.950 0.012 0.000 2.691 89 F HA 0.863 5.390 4.527 0.000 0.000 0.334 89 F C -1.083 174.604 175.800 -0.188 0.000 1.107 89 F CA -1.358 56.539 58.000 -0.172 0.000 0.991 89 F CB 1.044 39.807 39.000 -0.395 0.000 1.400 89 F HN 0.276 nan 8.300 nan 0.000 0.503 90 A N 0.490 123.261 122.820 -0.082 0.000 2.566 90 A HA 0.891 5.211 4.320 0.000 0.000 0.292 90 A C -1.167 176.464 177.584 0.079 0.000 1.112 90 A CA -0.189 51.776 52.037 -0.120 0.000 0.707 90 A CB 1.343 20.296 19.000 -0.078 0.000 1.302 90 A HN 1.568 nan 8.150 nan 0.000 0.409 91 S N -0.903 114.844 115.700 0.078 0.000 2.618 91 S HA 0.820 5.290 4.470 0.000 0.000 0.277 91 S C -1.305 173.414 174.600 0.199 0.000 1.138 91 S CA -0.701 57.629 58.200 0.217 0.000 0.844 91 S CB 1.492 64.864 63.200 0.287 0.000 1.127 91 S HN 1.269 nan 8.310 nan 0.000 0.474 92 V N 1.526 121.598 119.914 0.263 0.000 2.577 92 V HA 0.534 4.654 4.120 0.000 0.000 0.303 92 V C -1.405 174.820 176.094 0.219 0.000 1.042 92 V CA -0.526 61.908 62.300 0.223 0.000 0.872 92 V CB 1.336 33.315 31.823 0.260 0.000 0.998 92 V HN 0.842 nan 8.190 nan 0.000 0.423 93 I N 4.687 125.389 120.570 0.220 0.000 2.362 93 I HA 0.510 4.680 4.170 0.000 0.000 0.289 93 I C 0.105 176.357 176.117 0.226 0.000 0.994 93 I CA 0.039 61.458 61.300 0.198 0.000 1.158 93 I CB 1.618 39.711 38.000 0.154 0.000 1.315 93 I HN 0.589 nan 8.210 nan 0.000 0.451 94 Q N 3.526 123.432 119.800 0.177 0.000 2.387 94 Q HA 0.818 5.158 4.340 0.000 0.000 0.273 94 Q C -0.822 175.263 176.000 0.142 0.000 1.089 94 Q CA -0.890 55.010 55.803 0.161 0.000 0.824 94 Q CB 2.872 31.688 28.738 0.130 0.000 1.367 94 Q HN 0.642 nan 8.270 nan 0.000 0.443 95 S N -0.085 115.694 115.700 0.132 0.000 2.607 95 S HA 0.262 4.732 4.470 0.000 0.000 0.273 95 S C 0.000 174.648 174.600 0.080 0.000 1.148 95 S CA -0.640 57.624 58.200 0.107 0.000 0.833 95 S CB 0.981 64.246 63.200 0.108 0.000 1.130 95 S HN 0.827 nan 8.310 nan 0.000 0.470 96 N N 1.017 119.749 118.700 0.053 0.000 2.376 96 N HA -0.014 4.726 4.740 0.000 0.000 0.177 96 N C 0.674 176.191 175.510 0.011 0.000 1.024 96 N CA 1.199 54.267 53.050 0.029 0.000 0.893 96 N CB -0.532 37.957 38.487 0.003 0.000 0.980 96 N HN 0.565 nan 8.380 nan 0.000 0.439 97 V N -3.079 116.839 119.914 0.007 0.000 2.864 97 V HA 0.644 4.764 4.120 0.000 0.000 0.314 97 V C -2.994 173.131 176.094 0.051 0.000 1.073 97 V CA -2.763 59.544 62.300 0.012 0.000 0.956 97 V CB 1.645 33.457 31.823 -0.018 0.000 1.023 97 V HN -0.242 nan 8.190 nan 0.000 0.435 98 P HA 0.359 nan 4.420 nan 0.000 0.265 98 P C -0.442 176.933 177.300 0.125 0.000 1.193 98 P CA 0.396 63.560 63.100 0.107 0.000 0.765 98 P CB 0.173 31.922 31.700 0.081 0.000 0.823 99 I N -0.877 119.821 120.570 0.212 0.000 3.074 99 I HA 0.665 4.835 4.170 0.000 0.000 0.310 99 I C -1.233 174.986 176.117 0.169 0.000 1.153 99 I CA -1.507 59.869 61.300 0.127 0.000 0.993 99 I CB 2.385 40.410 38.000 0.041 0.000 1.237 99 I HN -0.117 nan 8.210 nan 0.000 0.443 100 V N 3.724 123.597 119.914 -0.068 0.000 2.384 100 V HA 0.513 4.633 4.120 0.000 0.000 0.287 100 V C -0.067 175.617 176.094 -0.684 0.000 1.020 100 V CA -0.566 61.580 62.300 -0.256 0.000 0.850 100 V CB 1.549 33.322 31.823 -0.083 0.000 0.987 100 V HN 0.536 nan 8.190 nan 0.000 0.436 101 V N 4.755 123.768 119.914 -1.503 0.000 2.555 101 V HA 0.612 4.732 4.120 0.000 0.000 0.302 101 V C -0.385 175.273 176.094 -0.726 0.000 1.038 101 V CA -0.548 61.080 62.300 -1.120 0.000 0.887 101 V CB 1.749 32.772 31.823 -1.334 0.000 0.991 101 V HN 0.955 nan 8.190 nan 0.000 0.434 102 Q N 2.581 122.152 119.800 -0.382 0.000 2.263 102 Q HA 0.366 4.706 4.340 0.000 0.000 0.266 102 Q C -1.095 174.863 176.000 -0.070 0.000 1.002 102 Q CA -0.601 55.094 55.803 -0.180 0.000 0.790 102 Q CB 1.597 30.241 28.738 -0.156 0.000 1.272 102 Q HN 0.994 nan 8.270 nan 0.000 0.435 103 H N 2.403 121.419 119.070 -0.090 0.000 2.610 103 H HA 0.393 4.949 4.556 0.000 0.000 0.336 103 H C -0.906 174.402 175.328 -0.033 0.000 1.087 103 H CA 0.103 56.130 56.048 -0.035 0.000 1.405 103 H CB 1.003 30.783 29.762 0.029 0.000 1.460 103 H HN 0.677 nan 8.280 nan 0.000 0.538 104 T N 2.191 116.992 114.554 0.413 0.000 2.848 104 T HA 0.284 4.634 4.350 0.000 0.000 0.285 104 T C 0.737 175.593 174.700 0.259 0.000 0.995 104 T CA -1.075 61.123 62.100 0.163 0.000 0.970 104 T CB 1.997 70.903 68.868 0.063 0.000 0.976 104 T HN 0.737 nan 8.240 nan 0.000 0.441 105 R N 0.696 121.236 120.500 0.067 0.000 2.153 105 R HA 0.243 4.583 4.340 0.000 0.000 0.218 105 R C 0.255 176.632 176.300 0.130 0.000 1.072 105 R CA 0.690 56.865 56.100 0.125 0.000 0.990 105 R CB -0.153 30.155 30.300 0.014 0.000 0.889 105 R HN 0.672 nan 8.270 nan 0.000 0.452 106 L N -0.881 120.388 121.223 0.076 0.000 2.476 106 L HA 0.405 4.745 4.340 0.000 0.000 0.269 106 L C -1.008 175.880 176.870 0.030 0.000 0.965 106 L CA -1.558 53.309 54.840 0.046 0.000 0.845 106 L CB 1.607 43.660 42.059 -0.009 0.000 1.259 106 L HN -0.047 nan 8.230 nan 0.000 0.403 107 D N 1.809 122.238 120.400 0.048 0.000 2.335 107 D HA 0.127 4.767 4.640 0.000 0.000 0.236 107 D C 0.787 177.097 176.300 0.016 0.000 1.297 107 D CA 0.473 54.510 54.000 0.061 0.000 0.906 107 D CB 0.603 41.472 40.800 0.114 0.000 1.164 107 D HN 0.564 nan 8.370 nan 0.000 0.469 108 S N -0.405 115.321 115.700 0.043 0.000 2.353 108 S HA -0.182 4.288 4.470 0.000 0.000 0.222 108 S C 1.683 176.279 174.600 -0.006 0.000 1.035 108 S CA 1.130 59.343 58.200 0.022 0.000 1.025 108 S CB -0.384 62.838 63.200 0.037 0.000 0.902 108 S HN 0.461 nan 8.310 nan 0.000 0.440 109 R N 1.017 121.511 120.500 -0.011 0.000 2.346 109 R HA 0.096 4.436 4.340 0.000 0.000 0.199 109 R C 1.934 178.200 176.300 -0.056 0.000 1.015 109 R CA 0.361 56.446 56.100 -0.025 0.000 1.058 109 R CB -0.111 30.181 30.300 -0.012 0.000 0.921 109 R HN 0.553 nan 8.270 nan 0.000 0.475 110 Q N -0.517 119.229 119.800 -0.089 0.000 2.324 110 Q HA 0.123 4.463 4.340 0.000 0.000 0.207 110 Q C 1.988 177.950 176.000 -0.065 0.000 0.928 110 Q CA 0.700 56.428 55.803 -0.126 0.000 0.890 110 Q CB 0.294 28.901 28.738 -0.220 0.000 1.001 110 Q HN 0.296 nan 8.270 nan 0.000 0.517 111 A N 2.067 124.859 122.820 -0.046 0.000 2.067 111 A HA -0.177 4.143 4.320 0.000 0.000 0.219 111 A C 1.737 179.310 177.584 -0.018 0.000 1.158 111 A CA 1.174 53.196 52.037 -0.026 0.000 0.661 111 A CB -0.488 18.502 19.000 -0.017 0.000 0.801 111 A HN 0.491 nan 8.150 nan 0.000 0.452 112 E N -0.242 119.946 120.200 -0.020 0.000 2.520 112 E HA -0.115 4.235 4.350 0.000 0.000 0.201 112 E C 0.318 176.911 176.600 -0.011 0.000 1.122 112 E CA 0.866 57.258 56.400 -0.013 0.000 0.896 112 E CB -0.441 29.252 29.700 -0.013 0.000 0.891 112 E HN 0.507 nan 8.360 nan 0.000 0.533 113 N N 0.302 118.995 118.700 -0.012 0.000 2.230 113 N HA 0.170 4.910 4.740 0.000 0.000 0.202 113 N C 0.948 176.456 175.510 -0.003 0.000 1.119 113 N CA 0.543 53.589 53.050 -0.006 0.000 0.851 113 N CB 0.737 39.222 38.487 -0.004 0.000 0.990 113 N HN 0.313 nan 8.380 nan 0.000 0.497 114 A N 0.243 123.060 122.820 -0.005 0.000 2.248 114 A HA -0.000 4.320 4.320 0.000 0.000 0.210 114 A C 0.199 177.782 177.584 -0.002 0.000 1.174 114 A CA 0.291 52.326 52.037 -0.003 0.000 0.750 114 A CB -0.851 18.146 19.000 -0.004 0.000 0.780 114 A HN 0.264 nan 8.150 nan 0.000 0.478 115 L N -0.777 120.445 121.223 -0.001 0.000 2.407 115 L HA 0.605 4.945 4.340 0.000 0.000 0.282 115 L C -0.253 176.618 176.870 0.001 0.000 1.110 115 L CA 0.175 55.015 54.840 -0.000 0.000 0.863 115 L CB -0.460 41.599 42.059 -0.000 0.000 1.207 115 L HN 0.064 nan 8.230 nan 0.000 0.454 116 L N 0.000 121.223 121.223 0.000 0.000 2.949 116 L HA 0.000 4.340 4.340 0.000 0.000 0.249 116 L CA 0.000 54.840 54.840 0.001 0.000 0.813 116 L CB 0.000 42.059 42.059 0.000 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502