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 3bjw_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVVELGKMII QETGXKSPFP SYTSYGcFcG GGERGPPLDA TDRCcLAHSC DATA SEQUENCE CYDTLPXXDX CXXXXXSPKT DRYKYKRENG EIICENSTSX CKKRICECDK DATA SEQUENCE AVAVCLRKNL NTYNKKYTYY PNXFWcKGDI EKC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.645 174.600 0.076 0.000 1.055 1 S CA 0.000 58.236 58.200 0.061 0.000 1.107 1 S CB 0.000 63.356 63.200 0.261 0.000 0.593 2 V N 2.606 122.571 119.914 0.086 0.000 2.317 2 V HA -0.201 3.919 4.120 0.000 0.000 0.251 2 V C 2.419 178.548 176.094 0.058 0.000 1.065 2 V CA 2.590 64.947 62.300 0.095 0.000 1.049 2 V CB -0.660 31.210 31.823 0.079 0.000 0.651 2 V HN 0.549 nan 8.190 nan 0.000 0.450 3 V N -0.548 119.376 119.914 0.016 0.000 2.261 3 V HA -0.247 3.874 4.120 0.000 0.000 0.246 3 V C 2.414 178.512 176.094 0.006 0.000 1.047 3 V CA 2.208 64.510 62.300 0.004 0.000 1.015 3 V CB -0.701 31.107 31.823 -0.025 0.000 0.642 3 V HN 0.550 nan 8.190 nan 0.000 0.446 4 E N 0.076 120.240 120.200 -0.060 0.000 2.077 4 E HA -0.201 4.150 4.350 0.000 0.000 0.193 4 E C 1.902 178.529 176.600 0.044 0.000 0.989 4 E CA 1.042 57.415 56.400 -0.044 0.000 0.800 4 E CB -0.518 28.877 29.700 -0.508 0.000 0.746 4 E HN 0.433 nan 8.360 nan 0.000 0.452 5 L N 0.330 121.593 121.223 0.067 0.000 2.046 5 L HA -0.003 4.337 4.340 0.000 0.000 0.208 5 L C 2.057 178.942 176.870 0.025 0.000 1.077 5 L CA 2.315 57.193 54.840 0.063 0.000 0.747 5 L CB -1.064 41.071 42.059 0.126 0.000 0.896 5 L HN 0.176 nan 8.230 nan 0.000 0.432 6 G N -0.683 108.149 108.800 0.053 0.000 2.459 6 G HA2 -0.297 3.664 3.960 0.000 0.000 0.217 6 G HA3 -0.297 3.664 3.960 0.000 0.000 0.217 6 G C 1.701 176.638 174.900 0.062 0.000 1.183 6 G CA 0.955 46.091 45.100 0.061 0.000 0.776 6 G HN 0.406 nan 8.290 nan 0.000 0.552 7 K N -0.368 120.082 120.400 0.084 0.000 2.020 7 K HA -0.059 4.262 4.320 0.000 0.000 0.212 7 K C 2.725 179.398 176.600 0.121 0.000 1.050 7 K CA 1.650 58.010 56.287 0.122 0.000 0.929 7 K CB -0.297 32.320 32.500 0.194 0.000 0.714 7 K HN 0.260 nan 8.250 nan 0.000 0.443 8 M N 0.401 120.048 119.600 0.079 0.000 2.108 8 M HA -0.246 4.235 4.480 0.000 0.000 0.257 8 M C 2.200 178.483 176.300 -0.028 0.000 1.071 8 M CA 1.721 57.005 55.300 -0.027 0.000 1.093 8 M CB -0.528 31.956 32.600 -0.193 0.000 1.345 8 M HN 0.189 nan 8.290 nan 0.000 0.403 9 I N 0.102 120.650 120.570 -0.037 0.000 2.202 9 I HA -0.274 3.896 4.170 0.000 0.000 0.242 9 I C 2.154 178.277 176.117 0.010 0.000 1.091 9 I CA 1.235 62.503 61.300 -0.052 0.000 1.368 9 I CB -0.468 37.488 38.000 -0.073 0.000 1.058 9 I HN 0.242 nan 8.210 nan 0.000 0.410 10 I N 0.359 120.955 120.570 0.043 0.000 2.226 10 I HA -0.282 3.888 4.170 0.000 0.000 0.245 10 I C 2.506 178.644 176.117 0.035 0.000 1.100 10 I CA 1.511 62.840 61.300 0.048 0.000 1.374 10 I CB -0.903 37.129 38.000 0.052 0.000 1.057 10 I HN 0.190 nan 8.210 nan 0.000 0.413 11 Q N 0.576 120.402 119.800 0.042 0.000 2.061 11 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 11 Q C 2.228 178.243 176.000 0.025 0.000 0.984 11 Q CA 1.588 57.418 55.803 0.045 0.000 0.846 11 Q CB -0.111 28.678 28.738 0.084 0.000 0.902 11 Q HN 0.497 nan 8.270 nan 0.000 0.421 12 E N -0.781 119.423 120.200 0.006 0.000 2.216 12 E HA -0.075 4.275 4.350 0.000 0.000 0.192 12 E C 1.870 178.460 176.600 -0.016 0.000 0.988 12 E CA 1.582 57.974 56.400 -0.014 0.000 0.834 12 E CB 0.210 29.882 29.700 -0.046 0.000 0.772 12 E HN 0.515 nan 8.360 nan 0.000 0.479 13 T N -3.243 111.308 114.554 -0.005 0.000 2.969 13 T HA 0.418 4.768 4.350 0.000 0.000 0.250 13 T C 1.034 175.729 174.700 -0.008 0.000 1.021 13 T CA 0.463 62.566 62.100 0.006 0.000 1.003 13 T CB 0.857 69.770 68.868 0.075 0.000 1.040 13 T HN 0.250 nan 8.240 nan 0.000 0.492 17 S N 2.742 118.458 115.700 0.025 0.000 2.498 17 S HA 0.146 4.617 4.470 0.000 0.000 0.281 17 S C -1.618 173.052 174.600 0.117 0.000 1.265 17 S CA -1.135 57.113 58.200 0.079 0.000 1.071 17 S CB 0.522 63.775 63.200 0.088 0.000 0.894 17 S HN 0.290 nan 8.310 nan 0.000 0.491 18 P HA -0.142 nan 4.420 nan 0.000 0.217 18 P C -0.001 177.434 177.300 0.225 0.000 1.158 18 P CA 1.162 64.396 63.100 0.223 0.000 0.887 18 P CB 0.069 31.879 31.700 0.183 0.000 0.792 19 F N 0.372 120.387 119.950 0.109 0.000 2.415 19 F HA 0.403 4.931 4.527 0.001 0.000 0.348 19 F C -2.003 173.858 175.800 0.102 0.000 1.119 19 F CA -2.691 55.376 58.000 0.112 0.000 1.069 19 F CB 1.571 40.628 39.000 0.095 0.000 1.124 19 F HN -0.112 nan 8.300 nan 0.000 0.472 20 P HA 0.118 nan 4.420 nan 0.000 0.274 20 P C 0.667 177.820 177.300 -0.244 0.000 1.352 20 P CA 0.280 62.968 63.100 -0.686 0.000 0.947 20 P CB 0.714 32.004 31.700 -0.684 0.000 1.437 21 S N -0.335 115.255 115.700 -0.182 0.000 2.370 21 S HA -0.113 4.358 4.470 0.000 0.000 0.226 21 S C 1.075 175.496 174.600 -0.298 0.000 1.033 21 S CA 1.361 59.397 58.200 -0.274 0.000 1.011 21 S CB -0.682 62.252 63.200 -0.444 0.000 0.852 21 S HN 0.349 nan 8.310 nan 0.000 0.457 22 Y N 0.092 120.413 120.300 0.036 0.000 2.527 22 Y HA 0.123 4.673 4.550 0.000 0.000 0.247 22 Y C 2.399 178.348 175.900 0.082 0.000 1.138 22 Y CA 0.205 58.339 58.100 0.056 0.000 1.228 22 Y CB 0.004 38.464 38.460 -0.001 0.000 1.252 22 Y HN 0.288 nan 8.280 nan 0.000 0.531 23 T N -2.622 112.056 114.554 0.207 0.000 2.962 23 T HA -0.112 4.238 4.350 0.000 0.000 0.270 23 T C 1.347 176.162 174.700 0.192 0.000 1.088 23 T CA 1.305 63.538 62.100 0.222 0.000 1.127 23 T CB -0.256 68.804 68.868 0.320 0.000 0.883 23 T HN 0.250 nan 8.240 nan 0.000 0.493 24 S N -1.182 114.607 115.700 0.149 0.000 3.031 24 S HA 0.276 4.747 4.470 0.000 0.000 0.253 24 S C -0.284 174.373 174.600 0.094 0.000 0.996 24 S CA -1.005 57.271 58.200 0.126 0.000 1.098 24 S CB -0.876 62.407 63.200 0.137 0.000 1.042 24 S HN 0.489 nan 8.310 nan 0.000 0.593 25 Y N 3.369 123.658 120.300 -0.018 0.000 2.544 25 Y HA 0.411 4.960 4.550 -0.000 0.000 0.330 25 Y C 1.307 177.176 175.900 -0.052 0.000 1.136 25 Y CA 1.657 59.718 58.100 -0.066 0.000 1.417 25 Y CB -0.138 38.306 38.460 -0.028 0.000 1.229 25 Y HN 0.698 nan 8.280 nan 0.000 0.532 26 G N 3.406 111.972 108.800 -0.391 0.000 2.566 26 G HA2 -0.349 3.611 3.960 0.000 0.000 0.280 26 G HA3 -0.349 3.611 3.960 0.000 0.000 0.280 26 G C 0.766 175.530 174.900 -0.227 0.000 1.225 26 G CA 0.022 44.822 45.100 -0.500 0.000 0.966 26 G HN 0.842 nan 8.290 nan 0.000 0.560 27 c N -0.814 117.639 118.600 -0.244 0.000 2.674 27 c HA 0.480 5.050 4.570 0.000 0.000 0.276 27 c C 2.125 175.885 174.090 -0.551 0.000 1.300 27 c CA 1.277 57.377 56.329 -0.383 0.000 1.732 27 c CB -1.056 41.084 42.510 -0.618 0.000 2.076 27 c HN 0.439 nan 8.230 nan 0.000 0.548 28 F N -1.075 118.895 119.950 0.034 0.000 2.789 28 F HA 0.239 4.766 4.527 0.000 0.000 0.320 28 F C 1.173 177.018 175.800 0.074 0.000 1.079 28 F CA -0.426 57.605 58.000 0.051 0.000 1.205 28 F CB -0.539 38.480 39.000 0.031 0.000 1.046 28 F HN -0.054 nan 8.300 nan 0.000 0.586 29 c N 2.129 120.885 118.600 0.259 0.000 2.663 29 c HA 0.491 5.061 4.570 0.000 0.000 0.398 29 c C 1.564 175.764 174.090 0.184 0.000 1.356 29 c CA 0.370 56.828 56.329 0.214 0.000 1.629 29 c CB -0.904 41.770 42.510 0.274 0.000 2.402 29 c HN 0.912 nan 8.230 nan 0.000 0.598 30 G N 2.464 111.364 108.800 0.167 0.000 2.159 30 G HA2 0.357 4.317 3.960 0.000 0.000 0.227 30 G HA3 0.357 4.317 3.960 0.000 0.000 0.227 30 G C 0.416 175.404 174.900 0.146 0.000 0.986 30 G CA -0.025 45.171 45.100 0.160 0.000 0.651 30 G HN 2.352 nan 8.290 nan 0.000 0.523 31 G N -1.840 107.054 108.800 0.156 0.000 2.570 31 G HA2 0.614 4.574 3.960 0.000 0.000 0.686 31 G HA3 0.614 4.574 3.960 0.000 0.000 0.686 31 G C 0.717 175.686 174.900 0.115 0.000 1.257 31 G CA 1.104 46.291 45.100 0.146 0.000 0.846 31 G HN 2.625 nan 8.290 nan 0.000 0.627 32 G N -0.659 108.208 108.800 0.111 0.000 2.326 32 G HA2 0.620 4.581 3.960 0.000 0.000 0.478 32 G HA3 0.620 4.581 3.960 0.000 0.000 0.478 32 G C 0.014 174.995 174.900 0.134 0.000 1.551 32 G CA 0.633 45.733 45.100 0.000 0.000 0.946 32 G HN 1.948 nan 8.290 nan 0.000 0.671 33 E N -0.552 119.691 120.200 0.072 0.000 2.606 33 E HA 0.250 4.601 4.350 0.000 0.000 0.224 33 E C 0.654 177.393 176.600 0.230 0.000 0.930 33 E CA -0.408 56.133 56.400 0.235 0.000 1.125 33 E CB 1.010 30.797 29.700 0.144 0.000 1.123 33 E HN 0.426 nan 8.360 nan 0.000 0.522 34 R N 0.751 121.242 120.500 -0.016 0.000 2.445 34 R HA 0.572 4.913 4.340 0.000 0.000 0.308 34 R C -0.186 176.001 176.300 -0.189 0.000 0.961 34 R CA -0.266 55.829 56.100 -0.007 0.000 0.862 34 R CB 2.010 32.303 30.300 -0.011 0.000 1.144 34 R HN 0.149 nan 8.270 nan 0.000 0.447 35 G N 2.796 111.658 108.800 0.103 0.000 3.356 35 G HA2 0.436 4.397 3.960 0.000 0.000 0.178 35 G HA3 0.436 4.397 3.960 0.000 0.000 0.178 35 G C -2.428 172.521 174.900 0.082 0.000 1.175 35 G CA -0.547 44.623 45.100 0.117 0.000 0.840 35 G HN 0.373 nan 8.290 nan 0.000 0.658 36 P HA 0.311 nan 4.420 nan 0.000 0.274 36 P C -2.703 174.717 177.300 0.200 0.000 1.256 36 P CA -0.936 62.264 63.100 0.166 0.000 0.795 36 P CB 0.305 32.053 31.700 0.079 0.000 1.038 37 P HA 0.129 nan 4.420 nan 0.000 0.268 37 P C 0.987 178.291 177.300 0.006 0.000 1.208 37 P CA 0.186 63.417 63.100 0.219 0.000 0.777 37 P CB 0.314 32.074 31.700 0.100 0.000 0.875 38 L N 0.591 121.740 121.223 -0.124 0.000 2.127 38 L HA 0.033 4.373 4.340 0.000 0.000 0.203 38 L C 0.801 177.632 176.870 -0.064 0.000 1.080 38 L CA 1.334 56.001 54.840 -0.288 0.000 0.768 38 L CB -0.404 41.153 42.059 -0.837 0.000 0.924 38 L HN 0.539 nan 8.230 nan 0.000 0.444 39 D N -3.303 117.118 120.400 0.035 0.000 3.057 39 D HA 0.282 4.922 4.640 0.000 0.000 0.328 39 D C 0.559 176.912 176.300 0.088 0.000 1.317 39 D CA -0.002 54.060 54.000 0.104 0.000 0.973 39 D CB 0.647 41.566 40.800 0.198 0.000 1.424 39 D HN -0.157 nan 8.370 nan 0.000 0.569 40 A N -0.486 122.382 122.820 0.080 0.000 1.902 40 A HA -0.065 4.256 4.320 0.000 0.000 0.217 40 A C 1.981 179.589 177.584 0.041 0.000 1.181 40 A CA 2.356 54.420 52.037 0.044 0.000 0.623 40 A CB -1.406 17.615 19.000 0.035 0.000 0.818 40 A HN 0.564 nan 8.150 nan 0.000 0.443 41 T N -0.176 114.423 114.554 0.075 0.000 2.684 41 T HA -0.155 4.195 4.350 0.000 0.000 0.267 41 T C 1.708 176.447 174.700 0.064 0.000 1.036 41 T CA 1.743 63.860 62.100 0.027 0.000 1.148 41 T CB -0.414 68.406 68.868 -0.079 0.000 0.863 41 T HN 0.516 nan 8.240 nan 0.000 0.436 42 D N 0.464 120.970 120.400 0.178 0.000 2.178 42 D HA -0.030 4.610 4.640 0.000 0.000 0.201 42 D C 2.384 178.734 176.300 0.083 0.000 0.980 42 D CA 0.873 54.998 54.000 0.207 0.000 0.842 42 D CB -0.058 40.868 40.800 0.211 0.000 0.948 42 D HN 0.257 nan 8.370 nan 0.000 0.472 43 R N -0.568 119.937 120.500 0.009 0.000 2.075 43 R HA -0.078 4.263 4.340 0.000 0.000 0.232 43 R C 2.567 178.813 176.300 -0.091 0.000 1.126 43 R CA 1.274 57.325 56.100 -0.082 0.000 0.963 43 R CB -0.459 29.804 30.300 -0.061 0.000 0.858 43 R HN 0.290 nan 8.270 nan 0.000 0.435 44 C N -0.171 119.092 119.300 -0.062 0.000 2.401 44 C HA -0.202 4.258 4.460 0.000 0.000 0.276 44 C C 2.872 177.816 174.990 -0.076 0.000 1.233 44 C CA 0.313 59.281 59.018 -0.083 0.000 1.753 44 C CB -1.095 26.576 27.740 -0.116 0.000 2.029 44 C HN 0.625 nan 8.230 nan 0.000 0.478 45 c N -0.034 118.539 118.600 -0.046 0.000 2.446 45 c HA -0.064 4.507 4.570 0.000 0.000 0.277 45 c C 2.593 176.680 174.090 -0.004 0.000 1.275 45 c CA 0.970 57.305 56.329 0.011 0.000 1.727 45 c CB -1.548 41.027 42.510 0.108 0.000 2.010 45 c HN 0.674 nan 8.230 nan 0.000 0.486 46 L N 2.086 123.214 121.223 -0.157 0.000 2.017 46 L HA -0.021 4.319 4.340 0.000 0.000 0.208 46 L C 2.593 179.347 176.870 -0.194 0.000 1.073 46 L CA 2.357 56.983 54.840 -0.356 0.000 0.745 46 L CB -0.913 40.682 42.059 -0.773 0.000 0.894 46 L HN 0.250 nan 8.230 nan 0.000 0.432 47 A N -1.067 121.665 122.820 -0.148 0.000 1.883 47 A HA -0.341 3.979 4.320 0.000 0.000 0.217 47 A C 2.298 179.837 177.584 -0.075 0.000 1.186 47 A CA 1.983 53.959 52.037 -0.100 0.000 0.624 47 A CB -1.232 17.721 19.000 -0.079 0.000 0.822 47 A HN 0.746 nan 8.150 nan 0.000 0.444 48 H N 0.281 119.246 119.070 -0.174 0.000 2.319 48 H HA -0.112 4.444 4.556 0.000 0.000 0.297 48 H C 2.311 177.465 175.328 -0.290 0.000 1.097 48 H CA 2.185 58.082 56.048 -0.252 0.000 1.285 48 H CB -0.262 29.325 29.762 -0.290 0.000 1.368 48 H HN 0.401 nan 8.280 nan 0.000 0.495 49 S N -0.903 114.666 115.700 -0.219 0.000 2.348 49 S HA -0.207 4.263 4.470 0.000 0.000 0.221 49 S C 2.610 177.146 174.600 -0.107 0.000 1.033 49 S CA 1.187 59.280 58.200 -0.177 0.000 1.010 49 S CB -0.702 62.494 63.200 -0.008 0.000 0.891 49 S HN 0.617 nan 8.310 nan 0.000 0.442 50 C N 0.678 119.925 119.300 -0.089 0.000 2.403 50 C HA -0.143 4.317 4.460 0.000 0.000 0.277 50 C C 2.999 177.962 174.990 -0.045 0.000 1.248 50 C CA 0.236 59.220 59.018 -0.056 0.000 1.762 50 C CB -1.555 26.143 27.740 -0.070 0.000 2.014 50 C HN 0.758 nan 8.230 nan 0.000 0.486 51 C N -0.448 118.801 119.300 -0.084 0.000 2.436 51 C HA -0.124 4.337 4.460 0.000 0.000 0.277 51 C C 2.643 177.660 174.990 0.045 0.000 1.241 51 C CA 0.959 59.948 59.018 -0.048 0.000 1.721 51 C CB -1.484 26.202 27.740 -0.091 0.000 2.043 51 C HN 0.649 nan 8.230 nan 0.000 0.472 52 Y N 1.214 121.395 120.300 -0.199 0.000 2.207 52 Y HA -0.126 4.424 4.550 0.001 0.000 0.287 52 Y C 2.217 178.065 175.900 -0.087 0.000 1.156 52 Y CA 1.769 59.773 58.100 -0.160 0.000 1.182 52 Y CB -1.107 37.234 38.460 -0.197 0.000 0.979 52 Y HN 0.413 nan 8.280 nan 0.000 0.521 53 D N -1.059 119.397 120.400 0.093 0.000 2.384 53 D HA -0.095 4.545 4.640 0.000 0.000 0.222 53 D C 1.879 178.191 176.300 0.021 0.000 0.976 53 D CA 1.434 55.461 54.000 0.044 0.000 0.915 53 D CB -0.367 40.451 40.800 0.031 0.000 0.896 53 D HN 0.454 nan 8.370 nan 0.000 0.523 54 T N -2.318 112.247 114.554 0.018 0.000 3.107 54 T HA 0.147 4.498 4.350 0.000 0.000 0.249 54 T C 0.906 175.603 174.700 -0.005 0.000 1.096 54 T CA -0.156 61.946 62.100 0.003 0.000 1.012 54 T CB -0.181 68.687 68.868 0.000 0.000 0.977 54 T HN 0.032 nan 8.240 nan 0.000 0.527 55 L N 2.137 123.354 121.223 -0.011 0.000 2.784 55 L HA 0.447 4.787 4.340 0.000 0.000 0.241 55 L C -2.503 174.341 176.870 -0.043 0.000 1.352 55 L CA -2.167 52.651 54.840 -0.036 0.000 0.911 55 L CB 0.497 42.517 42.059 -0.065 0.000 1.227 55 L HN 0.006 nan 8.230 nan 0.000 0.501 68 P HA -0.171 nan 4.420 nan 0.000 0.219 68 P C 1.071 178.202 177.300 -0.283 0.000 1.145 68 P CA 1.390 64.171 63.100 -0.533 0.000 0.813 68 P CB 0.149 31.022 31.700 -1.378 0.000 0.771 69 K N -1.737 118.587 120.400 -0.127 0.000 2.166 69 K HA 0.018 4.338 4.320 0.000 0.000 0.201 69 K C 1.968 178.582 176.600 0.023 0.000 1.052 69 K CA 1.687 57.981 56.287 0.011 0.000 0.969 69 K CB -0.323 32.203 32.500 0.043 0.000 0.761 69 K HN 0.253 nan 8.250 nan 0.000 0.459 70 T N -1.743 112.812 114.554 0.002 0.000 3.014 70 T HA 0.037 4.387 4.350 0.000 0.000 0.250 70 T C 0.589 175.297 174.700 0.014 0.000 1.060 70 T CA -0.226 61.879 62.100 0.009 0.000 1.040 70 T CB 0.058 68.928 68.868 0.004 0.000 0.971 70 T HN -0.149 nan 8.240 nan 0.000 0.497 71 D N 2.878 123.292 120.400 0.023 0.000 2.368 71 D HA 0.074 4.714 4.640 0.000 0.000 0.268 71 D C -0.056 176.300 176.300 0.094 0.000 1.298 71 D CA 0.152 54.188 54.000 0.059 0.000 0.938 71 D CB 0.482 41.321 40.800 0.066 0.000 1.101 71 D HN 0.181 nan 8.370 nan 0.000 0.509 72 R N 2.879 123.409 120.500 0.049 0.000 2.410 72 R HA 0.307 4.648 4.340 0.000 0.000 0.288 72 R C -0.144 176.199 176.300 0.071 0.000 1.051 72 R CA -0.347 55.740 56.100 -0.021 0.000 1.021 72 R CB 0.893 31.175 30.300 -0.029 0.000 1.032 72 R HN 0.471 nan 8.270 nan 0.000 0.481 73 Y N -1.845 118.494 120.300 0.065 0.000 2.728 73 Y HA 0.590 5.140 4.550 0.000 0.000 0.330 73 Y C -0.906 175.055 175.900 0.102 0.000 1.234 73 Y CA -1.335 56.808 58.100 0.072 0.000 1.070 73 Y CB 1.317 39.822 38.460 0.075 0.000 1.300 73 Y HN 0.268 nan 8.280 nan 0.000 0.467 74 K N 0.516 121.154 120.400 0.396 0.000 2.267 74 K HA 0.621 4.941 4.320 0.000 0.000 0.246 74 K C -2.011 174.844 176.600 0.425 0.000 0.954 74 K CA -1.010 55.431 56.287 0.256 0.000 0.824 74 K CB 2.367 34.934 32.500 0.111 0.000 1.167 74 K HN 0.823 nan 8.250 nan 0.000 0.431 75 Y N -0.762 119.638 120.300 0.167 0.000 2.592 75 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 75 Y C -1.583 174.364 175.900 0.079 0.000 1.136 75 Y CA -1.259 56.926 58.100 0.142 0.000 1.042 75 Y CB 1.125 39.709 38.460 0.208 0.000 1.325 75 Y HN 0.231 nan 8.280 nan 0.000 0.457 76 K N 2.102 122.600 120.400 0.164 0.000 2.395 76 K HA 0.593 4.914 4.320 0.000 0.000 0.245 76 K C -1.050 175.638 176.600 0.147 0.000 1.017 76 K CA -1.101 55.218 56.287 0.054 0.000 0.852 76 K CB 1.906 34.422 32.500 0.027 0.000 1.311 76 K HN 0.818 nan 8.250 nan 0.000 0.452 77 R N 0.987 121.539 120.500 0.086 0.000 2.589 77 R HA 0.425 4.765 4.340 0.000 0.000 0.293 77 R C -0.675 175.657 176.300 0.053 0.000 0.963 77 R CA -0.624 55.531 56.100 0.091 0.000 0.905 77 R CB 1.499 31.847 30.300 0.080 0.000 1.144 77 R HN 0.704 nan 8.270 nan 0.000 0.459 78 E N 2.438 122.667 120.200 0.048 0.000 2.528 78 E HA 0.140 4.490 4.350 0.000 0.000 0.277 78 E C -0.882 175.733 176.600 0.025 0.000 0.980 78 E CA -0.308 56.111 56.400 0.032 0.000 0.796 78 E CB 0.315 30.033 29.700 0.030 0.000 1.427 78 E HN 0.592 nan 8.360 nan 0.000 0.394 79 N N 2.884 121.596 118.700 0.021 0.000 2.780 79 N HA -0.219 4.521 4.740 0.000 0.000 0.248 79 N C 0.603 176.123 175.510 0.017 0.000 1.102 79 N CA 1.389 54.449 53.050 0.016 0.000 0.697 79 N CB -1.313 37.181 38.487 0.013 0.000 1.028 79 N HN 0.949 nan 8.380 nan 0.000 0.554 80 G N -0.509 108.304 108.800 0.022 0.000 2.268 80 G HA2 -0.343 3.617 3.960 0.000 0.000 0.240 80 G HA3 -0.343 3.617 3.960 0.000 0.000 0.240 80 G C -0.162 174.753 174.900 0.025 0.000 1.010 80 G CA 0.627 45.740 45.100 0.022 0.000 0.618 80 G HN 0.584 nan 8.290 nan 0.000 0.516 81 E N 0.350 120.566 120.200 0.026 0.000 2.277 81 E HA 0.528 4.878 4.350 0.000 0.000 0.274 81 E C -0.327 176.303 176.600 0.049 0.000 1.022 81 E CA -0.897 55.519 56.400 0.026 0.000 0.853 81 E CB 0.569 30.280 29.700 0.017 0.000 1.086 81 E HN 0.145 nan 8.360 nan 0.000 0.397 82 I N 3.917 124.514 120.570 0.044 0.000 2.441 82 I HA 0.105 4.275 4.170 0.000 0.000 0.287 82 I C -0.263 175.901 176.117 0.078 0.000 1.049 82 I CA 0.007 61.358 61.300 0.084 0.000 1.381 82 I CB 0.730 38.731 38.000 0.001 0.000 1.409 82 I HN 0.362 nan 8.210 nan 0.000 0.523 83 I N 6.485 127.134 120.570 0.132 0.000 2.354 83 I HA 0.266 4.436 4.170 0.000 0.000 0.286 83 I C -0.347 175.850 176.117 0.134 0.000 1.007 83 I CA -0.130 61.229 61.300 0.098 0.000 1.167 83 I CB 0.932 38.980 38.000 0.079 0.000 1.320 83 I HN 0.478 nan 8.210 nan 0.000 0.458 84 C N 5.311 124.656 119.300 0.075 0.000 2.601 84 C HA 0.325 4.785 4.460 0.000 0.000 0.409 84 C C 1.045 176.070 174.990 0.058 0.000 1.293 84 C CA -0.655 58.399 59.018 0.060 0.000 2.101 84 C CB -0.690 27.022 27.740 -0.046 0.000 2.639 84 C HN 0.868 nan 8.230 nan 0.000 0.592 85 E N 2.074 122.326 120.200 0.086 0.000 2.397 85 E HA 0.162 4.513 4.350 0.000 0.000 0.254 85 E C -0.403 176.213 176.600 0.026 0.000 1.231 85 E CA -0.220 56.222 56.400 0.069 0.000 0.954 85 E CB 0.350 30.113 29.700 0.105 0.000 1.024 85 E HN 0.657 nan 8.360 nan 0.000 0.481 86 N N -0.915 117.799 118.700 0.025 0.000 2.307 86 N HA 0.019 4.759 4.740 0.000 0.000 0.248 86 N C 0.348 175.866 175.510 0.014 0.000 1.322 86 N CA 0.420 53.475 53.050 0.009 0.000 0.861 86 N CB 1.123 39.613 38.487 0.006 0.000 1.303 86 N HN 0.530 nan 8.380 nan 0.000 0.498 87 S N -0.503 115.213 115.700 0.026 0.000 2.370 87 S HA -0.133 4.338 4.470 0.000 0.000 0.226 87 S C 1.094 175.705 174.600 0.018 0.000 1.033 87 S CA 1.410 59.626 58.200 0.025 0.000 1.011 87 S CB -0.454 62.767 63.200 0.036 0.000 0.852 87 S HN 0.368 nan 8.310 nan 0.000 0.457 88 T N -1.624 112.940 114.554 0.017 0.000 2.896 88 T HA 0.629 4.980 4.350 0.000 0.000 0.297 88 T C -0.181 174.516 174.700 -0.005 0.000 1.108 88 T CA -0.252 61.854 62.100 0.009 0.000 1.004 88 T CB 1.572 70.449 68.868 0.015 0.000 1.159 88 T HN 0.196 nan 8.240 nan 0.000 0.499 92 K N 1.873 122.255 120.400 -0.030 0.000 2.059 92 K HA -0.282 4.038 4.320 0.000 0.000 0.212 92 K C 1.792 178.257 176.600 -0.225 0.000 1.050 92 K CA 2.373 58.630 56.287 -0.051 0.000 0.927 92 K CB -0.184 32.353 32.500 0.061 0.000 0.714 92 K HN 0.417 nan 8.250 nan 0.000 0.447 93 K N 1.542 121.863 120.400 -0.131 0.000 1.985 93 K HA -0.146 4.174 4.320 0.000 0.000 0.210 93 K C 1.982 178.487 176.600 -0.158 0.000 1.047 93 K CA 1.671 57.876 56.287 -0.136 0.000 0.932 93 K CB -0.169 32.291 32.500 -0.067 0.000 0.716 93 K HN 0.020 nan 8.250 nan 0.000 0.439 94 R N -0.019 120.414 120.500 -0.112 0.000 2.073 94 R HA 0.006 4.346 4.340 0.000 0.000 0.234 94 R C 2.478 178.719 176.300 -0.097 0.000 1.134 94 R CA 1.888 57.937 56.100 -0.085 0.000 0.952 94 R CB -0.525 29.741 30.300 -0.056 0.000 0.850 94 R HN 0.246 nan 8.270 nan 0.000 0.433 95 I N -0.140 120.347 120.570 -0.138 0.000 2.226 95 I HA -0.376 3.794 4.170 0.000 0.000 0.245 95 I C 2.708 178.713 176.117 -0.186 0.000 1.100 95 I CA 1.035 62.270 61.300 -0.109 0.000 1.374 95 I CB -0.406 37.533 38.000 -0.102 0.000 1.057 95 I HN 0.340 nan 8.210 nan 0.000 0.413 96 C N 1.173 120.116 119.300 -0.595 0.000 2.413 96 C HA -0.160 4.300 4.460 0.000 0.000 0.276 96 C C 2.864 177.711 174.990 -0.237 0.000 1.236 96 C CA 1.167 59.741 59.018 -0.741 0.000 1.735 96 C CB -0.960 26.241 27.740 -0.897 0.000 2.031 96 C HN 0.447 nan 8.230 nan 0.000 0.474 97 E N -0.091 120.011 120.200 -0.164 0.000 2.118 97 E HA -0.182 4.168 4.350 0.000 0.000 0.195 97 E C 2.264 178.853 176.600 -0.018 0.000 0.992 97 E CA 1.533 57.888 56.400 -0.076 0.000 0.804 97 E CB -0.725 28.939 29.700 -0.060 0.000 0.741 97 E HN 0.765 nan 8.360 nan 0.000 0.458 98 C N 1.228 120.550 119.300 0.036 0.000 2.436 98 C HA -0.129 4.331 4.460 0.000 0.000 0.277 98 C C 2.257 177.360 174.990 0.188 0.000 1.241 98 C CA 0.773 59.858 59.018 0.112 0.000 1.721 98 C CB -0.780 27.081 27.740 0.201 0.000 2.043 98 C HN 0.411 nan 8.230 nan 0.000 0.472 99 D N 0.600 121.137 120.400 0.228 0.000 2.117 99 D HA -0.135 4.505 4.640 0.000 0.000 0.197 99 D C 2.107 178.386 176.300 -0.036 0.000 0.987 99 D CA 1.056 55.145 54.000 0.147 0.000 0.829 99 D CB -0.558 40.380 40.800 0.230 0.000 0.961 99 D HN 0.568 nan 8.370 nan 0.000 0.460 100 K N 0.939 121.305 120.400 -0.056 0.000 2.063 100 K HA -0.141 4.179 4.320 0.000 0.000 0.208 100 K C 2.007 178.555 176.600 -0.086 0.000 1.048 100 K CA 1.473 57.697 56.287 -0.105 0.000 0.928 100 K CB -0.078 32.364 32.500 -0.097 0.000 0.713 100 K HN 0.037 nan 8.250 nan 0.000 0.442 101 A N 0.933 123.720 122.820 -0.054 0.000 1.902 101 A HA -0.120 4.200 4.320 0.000 0.000 0.217 101 A C 2.267 179.801 177.584 -0.085 0.000 1.181 101 A CA 1.638 53.643 52.037 -0.053 0.000 0.623 101 A CB -0.820 18.163 19.000 -0.027 0.000 0.818 101 A HN 0.262 nan 8.150 nan 0.000 0.443 102 V N -0.280 119.568 119.914 -0.110 0.000 2.427 102 V HA -0.128 3.992 4.120 0.000 0.000 0.248 102 V C 2.762 178.709 176.094 -0.246 0.000 1.051 102 V CA 2.150 64.324 62.300 -0.209 0.000 1.048 102 V CB -0.674 30.893 31.823 -0.427 0.000 0.666 102 V HN 0.600 nan 8.190 nan 0.000 0.456 103 A N -0.557 122.129 122.820 -0.223 0.000 1.877 103 A HA -0.140 4.181 4.320 0.000 0.000 0.216 103 A C 2.319 179.809 177.584 -0.158 0.000 1.186 103 A CA 2.126 54.038 52.037 -0.209 0.000 0.620 103 A CB -0.799 18.099 19.000 -0.170 0.000 0.822 103 A HN 0.419 nan 8.150 nan 0.000 0.443 104 V N -1.152 118.691 119.914 -0.118 0.000 2.407 104 V HA -0.287 3.834 4.120 0.000 0.000 0.248 104 V C 2.643 178.686 176.094 -0.084 0.000 1.055 104 V CA 1.863 64.112 62.300 -0.084 0.000 1.049 104 V CB -1.017 30.768 31.823 -0.063 0.000 0.662 104 V HN 0.793 nan 8.190 nan 0.000 0.455 105 C N -0.336 118.903 119.300 -0.102 0.000 2.453 105 C HA -0.080 4.380 4.460 0.000 0.000 0.277 105 C C 2.620 177.547 174.990 -0.105 0.000 1.262 105 C CA 0.851 59.813 59.018 -0.092 0.000 1.718 105 C CB -1.042 26.640 27.740 -0.097 0.000 2.031 105 C HN 0.559 nan 8.230 nan 0.000 0.480 106 L N 0.647 121.766 121.223 -0.174 0.000 2.042 106 L HA -0.173 4.167 4.340 0.000 0.000 0.210 106 L C 2.874 179.693 176.870 -0.085 0.000 1.076 106 L CA 2.157 56.873 54.840 -0.207 0.000 0.749 106 L CB -0.874 40.891 42.059 -0.491 0.000 0.893 106 L HN 0.432 nan 8.230 nan 0.000 0.432 107 R N 1.070 121.519 120.500 -0.085 0.000 2.070 107 R HA -0.240 4.100 4.340 0.000 0.000 0.233 107 R C 2.333 178.622 176.300 -0.019 0.000 1.137 107 R CA 1.899 57.976 56.100 -0.039 0.000 0.945 107 R CB -0.176 30.098 30.300 -0.044 0.000 0.845 107 R HN 0.012 nan 8.270 nan 0.000 0.430 108 K N 0.709 121.093 120.400 -0.027 0.000 2.281 108 K HA -0.078 4.242 4.320 0.000 0.000 0.203 108 K C 0.704 177.305 176.600 0.000 0.000 1.046 108 K CA 1.604 57.883 56.287 -0.014 0.000 0.938 108 K CB -0.007 32.480 32.500 -0.021 0.000 0.737 108 K HN 0.327 nan 8.250 nan 0.000 0.458 109 N N 0.124 118.828 118.700 0.007 0.000 2.203 109 N HA 0.074 4.814 4.740 0.000 0.000 0.207 109 N C 0.824 176.380 175.510 0.076 0.000 1.130 109 N CA 0.043 53.113 53.050 0.034 0.000 0.861 109 N CB 0.329 38.831 38.487 0.026 0.000 1.005 109 N HN 0.178 nan 8.380 nan 0.000 0.507 110 L N 1.534 122.799 121.223 0.069 0.000 2.261 110 L HA -0.193 4.147 4.340 0.000 0.000 0.216 110 L C 2.064 178.989 176.870 0.092 0.000 1.114 110 L CA 0.864 55.758 54.840 0.090 0.000 0.777 110 L CB -0.350 41.723 42.059 0.024 0.000 0.910 110 L HN 0.251 nan 8.230 nan 0.000 0.440 111 N N -0.589 118.148 118.700 0.062 0.000 2.364 111 N HA -0.173 4.567 4.740 0.000 0.000 0.183 111 N C 1.311 176.861 175.510 0.066 0.000 1.022 111 N CA 1.838 54.919 53.050 0.051 0.000 0.883 111 N CB -0.708 37.799 38.487 0.033 0.000 0.965 111 N HN 0.413 nan 8.380 nan 0.000 0.438 112 T N -4.999 109.609 114.554 0.090 0.000 3.145 112 T HA 0.118 4.468 4.350 0.000 0.000 0.281 112 T C -0.005 174.772 174.700 0.128 0.000 1.003 112 T CA -0.843 61.309 62.100 0.086 0.000 0.901 112 T CB -0.970 67.941 68.868 0.071 0.000 1.112 112 T HN 0.189 nan 8.240 nan 0.000 0.535 113 Y N 3.105 123.427 120.300 0.038 0.000 2.632 113 Y HA 0.331 4.881 4.550 -0.000 0.000 0.329 113 Y C 0.102 176.046 175.900 0.073 0.000 1.174 113 Y CA -0.313 57.819 58.100 0.053 0.000 1.469 113 Y CB 0.349 38.785 38.460 -0.040 0.000 1.242 113 Y HN 0.144 nan 8.280 nan 0.000 0.540 114 N N 5.554 124.133 118.700 -0.202 0.000 2.469 114 N HA 0.128 4.868 4.740 0.000 0.000 0.253 114 N C 0.419 175.769 175.510 -0.267 0.000 0.970 114 N CA -0.366 52.524 53.050 -0.267 0.000 0.940 114 N CB 1.453 39.536 38.487 -0.673 0.000 1.128 114 N HN 0.666 nan 8.380 nan 0.000 0.503 115 K N 2.281 122.672 120.400 -0.015 0.000 2.127 115 K HA -0.210 4.111 4.320 0.000 0.000 0.208 115 K C 1.354 177.929 176.600 -0.042 0.000 1.047 115 K CA 1.701 58.034 56.287 0.076 0.000 0.927 115 K CB 0.061 32.617 32.500 0.093 0.000 0.716 115 K HN 0.660 nan 8.250 nan 0.000 0.450 116 K N -1.362 118.966 120.400 -0.121 0.000 2.486 116 K HA -0.060 4.260 4.320 0.000 0.000 0.194 116 K C 0.853 177.455 176.600 0.003 0.000 1.033 116 K CA 0.996 57.252 56.287 -0.052 0.000 1.004 116 K CB 0.038 32.504 32.500 -0.057 0.000 0.798 116 K HN 0.027 nan 8.250 nan 0.000 0.495 117 Y N 1.464 121.546 120.300 -0.363 0.000 2.478 117 Y HA 0.148 4.699 4.550 0.000 0.000 0.261 117 Y C 1.743 177.120 175.900 -0.871 0.000 1.127 117 Y CA -0.383 57.311 58.100 -0.675 0.000 1.288 117 Y CB -0.217 37.539 38.460 -1.174 0.000 1.084 117 Y HN 0.089 nan 8.280 nan 0.000 0.530 118 T N -0.375 113.881 114.554 -0.498 0.000 2.685 118 T HA -0.243 4.108 4.350 0.000 0.000 0.268 118 T C -0.019 174.197 174.700 -0.808 0.000 1.034 118 T CA 1.703 63.455 62.100 -0.581 0.000 1.149 118 T CB -0.542 67.837 68.868 -0.814 0.000 0.860 118 T HN 0.217 nan 8.240 nan 0.000 0.449 119 Y N 0.043 120.325 120.300 -0.031 0.000 2.805 119 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 119 Y C -0.699 175.142 175.900 -0.098 0.000 1.012 119 Y CA -1.613 56.456 58.100 -0.053 0.000 1.262 119 Y CB 0.192 38.613 38.460 -0.066 0.000 1.100 119 Y HN 0.084 nan 8.280 nan 0.000 0.559 120 Y N 4.367 124.543 120.300 -0.207 0.000 2.335 120 Y HA 0.519 5.069 4.550 0.000 0.000 0.339 120 Y C -2.505 173.140 175.900 -0.424 0.000 0.987 120 Y CA -3.409 54.480 58.100 -0.352 0.000 1.140 120 Y CB 1.458 39.702 38.460 -0.360 0.000 1.173 120 Y HN 0.364 nan 8.280 nan 0.000 0.486 121 P HA -0.021 nan 4.420 nan 0.000 0.260 121 P C -0.403 176.503 177.300 -0.658 0.000 1.207 121 P CA 0.299 62.795 63.100 -1.007 0.000 0.780 121 P CB 0.224 30.694 31.700 -2.050 0.000 0.789 125 W N 2.125 123.073 121.300 -0.586 0.000 3.077 125 W HA 0.427 5.087 4.660 0.000 0.000 0.266 125 W C 0.270 176.677 176.519 -0.187 0.000 1.300 125 W CA -0.783 56.243 57.345 -0.531 0.000 1.586 125 W CB -0.380 28.652 29.460 -0.712 0.000 1.103 125 W HN 0.046 nan 8.180 nan 0.000 0.652 126 c N 1.648 120.314 118.600 0.109 0.000 2.227 126 c HA 0.315 4.885 4.570 0.000 0.000 0.333 126 c C 1.191 175.298 174.090 0.029 0.000 1.145 126 c CA -0.721 55.639 56.329 0.052 0.000 1.643 126 c CB -0.683 41.796 42.510 -0.051 0.000 2.185 126 c HN 0.193 nan 8.230 nan 0.000 0.497 127 K N 1.289 121.707 120.400 0.029 0.000 2.438 127 K HA 0.198 4.518 4.320 0.000 0.000 0.205 127 K C 1.180 177.799 176.600 0.031 0.000 1.033 127 K CA -0.180 56.126 56.287 0.032 0.000 1.089 127 K CB 0.886 33.402 32.500 0.026 0.000 0.857 127 K HN 0.842 nan 8.250 nan 0.000 0.522 128 G N 0.887 109.709 108.800 0.036 0.000 2.667 128 G HA2 -0.012 3.948 3.960 0.000 0.000 0.250 128 G HA3 -0.012 3.948 3.960 0.000 0.000 0.250 128 G C -0.173 174.761 174.900 0.056 0.000 1.212 128 G CA -0.439 44.690 45.100 0.048 0.000 0.874 128 G HN 0.050 nan 8.290 nan 0.000 0.561 129 D N -0.726 119.707 120.400 0.056 0.000 2.362 129 D HA -0.005 4.636 4.640 0.000 0.000 0.238 129 D C 0.886 177.232 176.300 0.077 0.000 1.212 129 D CA 0.442 54.475 54.000 0.055 0.000 0.902 129 D CB 1.020 41.847 40.800 0.045 0.000 1.180 129 D HN 0.106 nan 8.370 nan 0.000 0.445 130 I N 1.633 122.246 120.570 0.072 0.000 2.587 130 I HA -0.090 4.080 4.170 0.000 0.000 0.284 130 I C 1.136 177.310 176.117 0.095 0.000 1.134 130 I CA -0.012 61.343 61.300 0.091 0.000 1.410 130 I CB 0.251 38.293 38.000 0.070 0.000 1.392 130 I HN 0.198 nan 8.210 nan 0.000 0.545 131 E N 6.196 126.479 120.200 0.139 0.000 2.458 131 E HA -0.040 4.310 4.350 0.000 0.000 0.264 131 E C 0.573 177.203 176.600 0.050 0.000 1.097 131 E CA 0.685 57.141 56.400 0.093 0.000 0.973 131 E CB 0.597 30.354 29.700 0.094 0.000 0.963 131 E HN 0.399 nan 8.360 nan 0.000 0.451 132 K N 0.258 120.668 120.400 0.016 0.000 2.367 132 K HA 0.222 4.542 4.320 0.000 0.000 0.198 132 K C 0.060 176.657 176.600 -0.006 0.000 1.132 132 K CA 0.368 56.660 56.287 0.009 0.000 0.941 132 K CB 0.212 32.717 32.500 0.007 0.000 1.052 132 K HN 0.616 nan 8.250 nan 0.000 0.507 133 C N 0.000 119.284 119.300 -0.026 0.000 2.653 133 C HA 0.000 4.460 4.460 0.000 0.000 0.325 133 C CA 0.000 58.997 59.018 -0.036 0.000 1.963 133 C CB 0.000 27.725 27.740 -0.025 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568