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_H 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 0.000 174.607 174.600 0.011 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.209 63.200 0.016 0.000 0.593 2 V N 1.196 121.134 119.914 0.039 0.000 3.141 2 V HA 0.070 4.183 4.120 -0.011 0.000 0.265 2 V C 1.691 177.811 176.094 0.042 0.000 1.126 2 V CA 1.994 64.338 62.300 0.074 0.000 1.141 2 V CB 0.012 31.878 31.823 0.072 0.000 0.743 2 V HN 0.519 nan 8.190 nan 0.000 0.492 3 V N 0.041 119.953 119.914 -0.004 0.000 2.346 3 V HA -0.100 4.013 4.120 -0.011 0.000 0.244 3 V C 2.467 178.556 176.094 -0.009 0.000 1.037 3 V CA 1.965 64.257 62.300 -0.013 0.000 1.029 3 V CB -0.430 31.366 31.823 -0.046 0.000 0.663 3 V HN 0.530 nan 8.190 nan 0.000 0.454 4 E N 0.189 120.336 120.200 -0.088 0.000 2.072 4 E HA -0.189 4.154 4.350 -0.011 0.000 0.191 4 E C 1.890 178.539 176.600 0.083 0.000 0.985 4 E CA 0.975 57.348 56.400 -0.045 0.000 0.801 4 E CB -0.489 28.874 29.700 -0.560 0.000 0.750 4 E HN 0.404 nan 8.360 nan 0.000 0.452 5 L N 0.279 121.548 121.223 0.076 0.000 2.056 5 L HA 0.011 4.344 4.340 -0.011 0.000 0.207 5 L C 2.032 178.933 176.870 0.050 0.000 1.078 5 L CA 2.259 57.148 54.840 0.082 0.000 0.749 5 L CB -1.025 41.109 42.059 0.126 0.000 0.901 5 L HN 0.178 nan 8.230 nan 0.000 0.433 6 G N -0.609 108.232 108.800 0.068 0.000 2.459 6 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.217 6 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.217 6 G C 1.671 176.621 174.900 0.083 0.000 1.183 6 G CA 0.940 46.087 45.100 0.078 0.000 0.776 6 G HN 0.415 nan 8.290 nan 0.000 0.552 7 K N -0.277 120.182 120.400 0.098 0.000 2.009 7 K HA -0.034 4.279 4.320 -0.011 0.000 0.210 7 K C 2.703 179.381 176.600 0.130 0.000 1.049 7 K CA 1.517 57.882 56.287 0.130 0.000 0.929 7 K CB -0.304 32.310 32.500 0.190 0.000 0.714 7 K HN 0.261 nan 8.250 nan 0.000 0.440 8 M N 0.538 120.196 119.600 0.097 0.000 2.106 8 M HA -0.231 4.242 4.480 -0.011 0.000 0.259 8 M C 2.223 178.516 176.300 -0.011 0.000 1.068 8 M CA 1.673 56.961 55.300 -0.021 0.000 1.100 8 M CB -0.502 32.009 32.600 -0.150 0.000 1.351 8 M HN 0.183 nan 8.290 nan 0.000 0.404 9 I N 0.242 120.814 120.570 0.004 0.000 2.202 9 I HA -0.279 3.884 4.170 -0.011 0.000 0.242 9 I C 2.199 178.358 176.117 0.070 0.000 1.091 9 I CA 1.253 62.564 61.300 0.019 0.000 1.368 9 I CB -0.490 37.530 38.000 0.034 0.000 1.058 9 I HN 0.273 nan 8.210 nan 0.000 0.410 10 I N 0.213 120.831 120.570 0.079 0.000 2.226 10 I HA -0.264 3.899 4.170 -0.011 0.000 0.245 10 I C 2.444 178.592 176.117 0.051 0.000 1.100 10 I CA 1.457 62.798 61.300 0.067 0.000 1.374 10 I CB -1.158 36.879 38.000 0.061 0.000 1.057 10 I HN 0.174 nan 8.210 nan 0.000 0.413 11 Q N 0.639 120.474 119.800 0.058 0.000 2.077 11 Q HA -0.221 4.113 4.340 -0.011 0.000 0.206 11 Q C 2.247 178.268 176.000 0.034 0.000 0.989 11 Q CA 1.789 57.625 55.803 0.055 0.000 0.853 11 Q CB -0.224 28.567 28.738 0.089 0.000 0.907 11 Q HN 0.546 nan 8.270 nan 0.000 0.418 12 E N -0.720 119.492 120.200 0.020 0.000 2.122 12 E HA -0.078 4.266 4.350 -0.011 0.000 0.190 12 E C 2.023 178.629 176.600 0.010 0.000 0.977 12 E CA 1.679 58.080 56.400 0.003 0.000 0.820 12 E CB 0.111 29.795 29.700 -0.027 0.000 0.770 12 E HN 0.524 nan 8.360 nan 0.000 0.462 13 T N -2.948 111.624 114.554 0.029 0.000 3.000 13 T HA 0.397 4.741 4.350 -0.011 0.000 0.248 13 T C 1.055 175.755 174.700 -0.000 0.000 1.034 13 T CA 0.558 62.679 62.100 0.035 0.000 1.060 13 T CB 0.727 69.673 68.868 0.129 0.000 0.983 13 T HN 0.263 nan 8.240 nan 0.000 0.482 17 S N 2.291 117.990 115.700 -0.003 0.000 2.510 17 S HA 0.183 4.646 4.470 -0.011 0.000 0.279 17 S C -1.697 172.969 174.600 0.110 0.000 1.284 17 S CA -1.301 56.939 58.200 0.067 0.000 1.059 17 S CB 0.607 63.852 63.200 0.075 0.000 0.901 17 S HN 0.287 nan 8.310 nan 0.000 0.491 18 P HA -0.136 nan 4.420 nan 0.000 0.217 18 P C -0.038 177.418 177.300 0.261 0.000 1.162 18 P CA 1.163 64.418 63.100 0.258 0.000 0.901 18 P CB 0.084 31.914 31.700 0.217 0.000 0.793 19 F N 0.276 120.298 119.950 0.121 0.000 2.415 19 F HA 0.403 4.923 4.527 -0.012 0.000 0.348 19 F C -1.989 173.869 175.800 0.097 0.000 1.119 19 F CA -2.656 55.419 58.000 0.126 0.000 1.069 19 F CB 1.574 40.638 39.000 0.107 0.000 1.124 19 F HN -0.097 nan 8.300 nan 0.000 0.472 20 P HA 0.131 nan 4.420 nan 0.000 0.272 20 P C 0.350 177.575 177.300 -0.124 0.000 1.408 20 P CA 0.219 62.942 63.100 -0.629 0.000 0.996 20 P CB 0.648 31.867 31.700 -0.800 0.000 1.481 21 S N -0.982 114.668 115.700 -0.084 0.000 2.453 21 S HA -0.006 4.457 4.470 -0.011 0.000 0.231 21 S C 0.871 175.429 174.600 -0.070 0.000 1.005 21 S CA 0.939 59.082 58.200 -0.095 0.000 0.949 21 S CB -0.557 62.430 63.200 -0.355 0.000 0.774 21 S HN 0.371 nan 8.310 nan 0.000 0.510 22 Y N -0.461 119.953 120.300 0.191 0.000 2.476 22 Y HA 0.059 4.604 4.550 -0.008 0.000 0.261 22 Y C 2.314 178.298 175.900 0.139 0.000 1.077 22 Y CA 0.164 58.372 58.100 0.180 0.000 1.240 22 Y CB 0.094 38.607 38.460 0.088 0.000 1.317 22 Y HN 0.250 nan 8.280 nan 0.000 0.540 23 T N -1.845 112.865 114.554 0.260 0.000 3.025 23 T HA -0.116 4.227 4.350 -0.011 0.000 0.270 23 T C 1.141 175.891 174.700 0.083 0.000 1.126 23 T CA 1.292 63.513 62.100 0.202 0.000 1.105 23 T CB -0.298 68.754 68.868 0.308 0.000 0.884 23 T HN 0.267 nan 8.240 nan 0.000 0.522 24 S N -1.395 114.311 115.700 0.010 0.000 3.088 24 S HA 0.237 4.701 4.470 -0.011 0.000 0.249 24 S C -0.395 174.180 174.600 -0.042 0.000 0.877 24 S CA -1.026 57.085 58.200 -0.150 0.000 1.184 24 S CB -1.014 61.819 63.200 -0.612 0.000 1.170 24 S HN 0.511 nan 8.310 nan 0.000 0.603 25 Y N 3.239 123.542 120.300 0.006 0.000 2.465 25 Y HA 0.440 4.985 4.550 -0.009 0.000 0.331 25 Y C 1.273 177.158 175.900 -0.025 0.000 1.102 25 Y CA 1.582 59.702 58.100 0.033 0.000 1.358 25 Y CB 0.002 38.550 38.460 0.146 0.000 1.213 25 Y HN 0.727 nan 8.280 nan 0.000 0.525 26 G N 3.367 112.008 108.800 -0.264 0.000 2.566 26 G HA2 -0.348 3.605 3.960 -0.011 0.000 0.280 26 G HA3 -0.348 3.605 3.960 -0.011 0.000 0.280 26 G C 0.717 175.503 174.900 -0.190 0.000 1.225 26 G CA 0.024 44.890 45.100 -0.389 0.000 0.966 26 G HN 0.837 nan 8.290 nan 0.000 0.560 27 C N -0.947 118.215 119.300 -0.230 0.000 2.611 27 C HA 0.464 4.917 4.460 -0.011 0.000 0.282 27 C C 2.237 176.921 174.990 -0.510 0.000 1.321 27 C CA 1.320 60.106 59.018 -0.386 0.000 1.747 27 C CB -1.056 26.275 27.740 -0.682 0.000 2.124 27 C HN 0.442 nan 8.230 nan 0.000 0.531 28 F N -0.746 119.222 119.950 0.030 0.000 2.752 28 F HA 0.239 4.763 4.527 -0.005 0.000 0.310 28 F C 1.289 177.117 175.800 0.045 0.000 1.097 28 F CA -0.457 57.562 58.000 0.033 0.000 1.238 28 F CB -0.583 38.426 39.000 0.015 0.000 1.061 28 F HN -0.042 nan 8.300 nan 0.000 0.591 29 C N 2.068 121.507 119.300 0.232 0.000 2.638 29 C HA 0.426 4.879 4.460 -0.011 0.000 0.410 29 C C 1.580 176.656 174.990 0.142 0.000 1.404 29 C CA 0.317 59.441 59.018 0.176 0.000 1.651 29 C CB -0.856 27.028 27.740 0.240 0.000 2.495 29 C HN 0.902 nan 8.230 nan 0.000 0.606 30 G N 2.976 111.853 108.800 0.128 0.000 2.182 30 G HA2 0.341 4.295 3.960 -0.011 0.000 0.248 30 G HA3 0.341 4.295 3.960 -0.011 0.000 0.248 30 G C 0.443 175.405 174.900 0.103 0.000 1.042 30 G CA 0.178 45.348 45.100 0.117 0.000 0.775 30 G HN 2.515 nan 8.290 nan 0.000 0.501 31 G N -2.228 106.645 108.800 0.122 0.000 2.629 31 G HA2 0.612 4.565 3.960 -0.011 0.000 0.686 31 G HA3 0.612 4.565 3.960 -0.011 0.000 0.686 31 G C 0.815 175.777 174.900 0.103 0.000 1.232 31 G CA 1.013 46.181 45.100 0.114 0.000 0.803 31 G HN 2.691 nan 8.290 nan 0.000 0.638 32 G N -0.508 108.358 108.800 0.110 0.000 2.521 32 G HA2 0.518 4.471 3.960 -0.011 0.000 0.589 32 G HA3 0.518 4.471 3.960 -0.011 0.000 0.589 32 G C -0.191 174.821 174.900 0.186 0.000 1.501 32 G CA 0.521 45.655 45.100 0.057 0.000 0.887 32 G HN 1.071 nan 8.290 nan 0.000 0.654 33 E N 0.004 120.275 120.200 0.119 0.000 2.539 33 E HA 0.123 4.467 4.350 -0.011 0.000 0.215 33 E C 0.817 177.542 176.600 0.208 0.000 0.965 33 E CA 0.061 56.585 56.400 0.205 0.000 1.019 33 E CB 0.890 30.661 29.700 0.120 0.000 1.059 33 E HN 0.449 nan 8.360 nan 0.000 0.496 34 R N 0.341 120.848 120.500 0.011 0.000 2.437 34 R HA 0.496 4.830 4.340 -0.011 0.000 0.310 34 R C 0.008 176.137 176.300 -0.285 0.000 0.955 34 R CA -0.434 55.646 56.100 -0.033 0.000 0.851 34 R CB 1.972 32.259 30.300 -0.022 0.000 1.161 34 R HN 0.009 nan 8.270 nan 0.000 0.446 35 G N 2.740 111.516 108.800 -0.040 0.000 3.247 35 G HA2 0.456 4.409 3.960 -0.011 0.000 0.163 35 G HA3 0.456 4.409 3.960 -0.011 0.000 0.163 35 G C -2.392 172.518 174.900 0.017 0.000 1.206 35 G CA -0.730 44.333 45.100 -0.063 0.000 0.918 35 G HN 0.359 nan 8.290 nan 0.000 0.625 36 P HA 0.282 nan 4.420 nan 0.000 0.272 36 P C -2.720 174.679 177.300 0.166 0.000 1.240 36 P CA -0.946 62.245 63.100 0.151 0.000 0.791 36 P CB 0.274 32.024 31.700 0.083 0.000 0.978 37 P HA 0.143 nan 4.420 nan 0.000 0.268 37 P C 1.054 178.374 177.300 0.032 0.000 1.205 37 P CA 0.148 63.420 63.100 0.287 0.000 0.771 37 P CB 0.288 32.127 31.700 0.231 0.000 0.858 38 L N 1.041 122.196 121.223 -0.113 0.000 2.217 38 L HA -0.017 4.316 4.340 -0.011 0.000 0.211 38 L C 0.662 177.507 176.870 -0.042 0.000 1.107 38 L CA 1.365 56.033 54.840 -0.286 0.000 0.783 38 L CB -0.459 41.082 42.059 -0.864 0.000 0.919 38 L HN 0.585 nan 8.230 nan 0.000 0.442 39 D N -4.421 116.020 120.400 0.069 0.000 2.879 39 D HA 0.159 4.792 4.640 -0.011 0.000 0.346 39 D C 0.461 176.821 176.300 0.100 0.000 1.390 39 D CA 0.001 54.075 54.000 0.124 0.000 0.838 39 D CB 0.472 41.404 40.800 0.221 0.000 1.416 39 D HN -0.185 nan 8.370 nan 0.000 0.493 40 A N -0.088 122.781 122.820 0.082 0.000 1.869 40 A HA -0.199 4.115 4.320 -0.011 0.000 0.218 40 A C 2.019 179.614 177.584 0.018 0.000 1.203 40 A CA 3.370 55.431 52.037 0.040 0.000 0.638 40 A CB -1.741 17.282 19.000 0.039 0.000 0.831 40 A HN 0.642 nan 8.150 nan 0.000 0.450 41 T N -0.266 114.300 114.554 0.019 0.000 2.653 41 T HA -0.204 4.139 4.350 -0.011 0.000 0.268 41 T C 1.745 176.406 174.700 -0.065 0.000 1.035 41 T CA 1.750 63.796 62.100 -0.091 0.000 1.154 41 T CB -0.521 68.159 68.868 -0.313 0.000 0.862 41 T HN 0.533 nan 8.240 nan 0.000 0.441 42 D N 0.607 121.057 120.400 0.083 0.000 2.149 42 D HA -0.064 4.570 4.640 -0.011 0.000 0.198 42 D C 2.361 178.712 176.300 0.084 0.000 0.990 42 D CA 0.934 55.037 54.000 0.173 0.000 0.839 42 D CB -0.113 40.824 40.800 0.229 0.000 0.948 42 D HN 0.331 nan 8.370 nan 0.000 0.460 43 R N -0.484 120.024 120.500 0.014 0.000 2.148 43 R HA -0.049 4.284 4.340 -0.011 0.000 0.227 43 R C 2.559 178.799 176.300 -0.100 0.000 1.103 43 R CA 0.771 56.828 56.100 -0.071 0.000 0.983 43 R CB -0.330 29.941 30.300 -0.049 0.000 0.874 43 R HN 0.290 nan 8.270 nan 0.000 0.451 44 C N -0.368 118.882 119.300 -0.084 0.000 2.446 44 C HA -0.106 4.348 4.460 -0.011 0.000 0.277 44 C C 2.883 177.809 174.990 -0.107 0.000 1.275 44 C CA 0.160 59.112 59.018 -0.109 0.000 1.727 44 C CB -0.743 26.908 27.740 -0.148 0.000 2.010 44 C HN 0.601 nan 8.230 nan 0.000 0.486 45 C N 0.171 119.418 119.300 -0.089 0.000 2.446 45 C HA -0.077 4.377 4.460 -0.011 0.000 0.277 45 C C 2.581 177.542 174.990 -0.049 0.000 1.275 45 C CA 0.904 59.900 59.018 -0.036 0.000 1.727 45 C CB -1.553 26.213 27.740 0.043 0.000 2.010 45 C HN 0.654 nan 8.230 nan 0.000 0.486 46 L N 2.183 123.290 121.223 -0.194 0.000 2.042 46 L HA -0.056 4.278 4.340 -0.011 0.000 0.210 46 L C 2.545 179.261 176.870 -0.258 0.000 1.076 46 L CA 2.345 56.914 54.840 -0.450 0.000 0.749 46 L CB -0.995 40.477 42.059 -0.978 0.000 0.893 46 L HN 0.270 nan 8.230 nan 0.000 0.432 47 A N -1.028 121.680 122.820 -0.187 0.000 1.865 47 A HA -0.336 3.977 4.320 -0.011 0.000 0.217 47 A C 2.319 179.841 177.584 -0.103 0.000 1.191 47 A CA 1.943 53.904 52.037 -0.128 0.000 0.623 47 A CB -1.214 17.729 19.000 -0.096 0.000 0.826 47 A HN 0.745 nan 8.150 nan 0.000 0.444 48 H N 1.095 120.046 119.070 -0.200 0.000 2.319 48 H HA -0.145 4.403 4.556 -0.014 0.000 0.299 48 H C 2.383 177.503 175.328 -0.347 0.000 1.092 48 H CA 2.644 58.527 56.048 -0.274 0.000 1.302 48 H CB -0.217 29.359 29.762 -0.309 0.000 1.373 48 H HN 0.531 nan 8.280 nan 0.000 0.497 49 S N -1.222 114.293 115.700 -0.307 0.000 2.383 49 S HA -0.176 4.287 4.470 -0.011 0.000 0.227 49 S C 2.507 177.017 174.600 -0.150 0.000 1.026 49 S CA 0.994 59.030 58.200 -0.273 0.000 0.981 49 S CB -0.972 62.188 63.200 -0.067 0.000 0.818 49 S HN 0.545 nan 8.310 nan 0.000 0.472 50 C N 0.907 120.129 119.300 -0.131 0.000 2.440 50 C HA 0.014 4.468 4.460 -0.011 0.000 0.278 50 C C 3.111 178.066 174.990 -0.059 0.000 1.295 50 C CA 0.246 59.217 59.018 -0.080 0.000 1.738 50 C CB -1.754 25.931 27.740 -0.091 0.000 1.987 50 C HN 0.800 nan 8.230 nan 0.000 0.492 51 C N -0.242 118.999 119.300 -0.097 0.000 2.413 51 C HA -0.138 4.315 4.460 -0.011 0.000 0.276 51 C C 2.595 177.617 174.990 0.053 0.000 1.236 51 C CA 0.971 59.961 59.018 -0.046 0.000 1.735 51 C CB -1.451 26.240 27.740 -0.081 0.000 2.031 51 C HN 0.658 nan 8.230 nan 0.000 0.474 52 Y N 1.043 121.224 120.300 -0.198 0.000 2.333 52 Y HA -0.098 4.445 4.550 -0.012 0.000 0.290 52 Y C 2.314 178.161 175.900 -0.088 0.000 1.144 52 Y CA 1.416 59.421 58.100 -0.159 0.000 1.228 52 Y CB -0.914 37.428 38.460 -0.198 0.000 0.985 52 Y HN 0.444 nan 8.280 nan 0.000 0.542 53 D N -1.053 119.397 120.400 0.085 0.000 2.312 53 D HA -0.089 4.545 4.640 -0.011 0.000 0.211 53 D C 1.879 178.189 176.300 0.017 0.000 0.964 53 D CA 1.498 55.522 54.000 0.039 0.000 0.877 53 D CB -0.274 40.538 40.800 0.021 0.000 0.924 53 D HN 0.430 nan 8.370 nan 0.000 0.515 54 T N -1.777 112.786 114.554 0.015 0.000 3.169 54 T HA 0.123 4.466 4.350 -0.011 0.000 0.250 54 T C 1.163 175.860 174.700 -0.005 0.000 1.111 54 T CA -0.061 62.039 62.100 0.001 0.000 1.010 54 T CB -0.275 68.592 68.868 -0.002 0.000 0.984 54 T HN 0.055 nan 8.240 nan 0.000 0.537 55 L N 1.658 122.876 121.223 -0.008 0.000 3.168 55 L HA 0.398 4.731 4.340 -0.011 0.000 0.277 55 L C -2.338 174.507 176.870 -0.040 0.000 1.308 55 L CA -2.099 52.721 54.840 -0.034 0.000 0.976 55 L CB 0.072 42.090 42.059 -0.067 0.000 1.383 55 L HN 0.077 nan 8.230 nan 0.000 0.572 68 P HA -0.203 nan 4.420 nan 0.000 0.217 68 P C 0.986 178.091 177.300 -0.325 0.000 1.162 68 P CA 1.552 64.307 63.100 -0.575 0.000 0.901 68 P CB 0.063 30.860 31.700 -1.505 0.000 0.793 69 K N -1.422 118.868 120.400 -0.183 0.000 2.555 69 K HA -0.005 4.308 4.320 -0.011 0.000 0.193 69 K C 1.513 178.126 176.600 0.021 0.000 1.032 69 K CA 1.571 57.870 56.287 0.021 0.000 1.004 69 K CB -0.434 32.111 32.500 0.076 0.000 0.804 69 K HN 0.390 nan 8.250 nan 0.000 0.496 70 T N -3.625 110.923 114.554 -0.010 0.000 3.048 70 T HA -0.012 4.331 4.350 -0.011 0.000 0.254 70 T C 0.470 175.175 174.700 0.010 0.000 0.942 70 T CA -0.448 61.653 62.100 0.003 0.000 0.931 70 T CB -0.057 68.810 68.868 -0.002 0.000 1.220 70 T HN -0.117 nan 8.240 nan 0.000 0.503 71 D N 3.059 123.470 120.400 0.018 0.000 2.389 71 D HA 0.094 4.728 4.640 -0.011 0.000 0.263 71 D C 0.160 176.516 176.300 0.093 0.000 1.255 71 D CA 0.028 54.058 54.000 0.051 0.000 0.914 71 D CB 0.489 41.323 40.800 0.057 0.000 1.116 71 D HN 0.108 nan 8.370 nan 0.000 0.502 72 R N 2.551 123.078 120.500 0.044 0.000 2.738 72 R HA 0.250 4.583 4.340 -0.011 0.000 0.268 72 R C -0.115 176.247 176.300 0.103 0.000 1.062 72 R CA -0.025 56.068 56.100 -0.012 0.000 1.158 72 R CB 0.428 30.711 30.300 -0.028 0.000 1.046 72 R HN 0.577 nan 8.270 nan 0.000 0.493 73 Y N -2.772 117.557 120.300 0.049 0.000 2.788 73 Y HA 0.526 5.071 4.550 -0.008 0.000 0.335 73 Y C -1.417 174.524 175.900 0.068 0.000 1.287 73 Y CA -1.307 56.827 58.100 0.056 0.000 1.068 73 Y CB 1.121 39.623 38.460 0.070 0.000 1.340 73 Y HN 0.301 nan 8.280 nan 0.000 0.449 74 K N 0.758 121.417 120.400 0.431 0.000 2.435 74 K HA 0.568 4.881 4.320 -0.011 0.000 0.251 74 K C -1.935 174.879 176.600 0.358 0.000 0.954 74 K CA -0.885 55.547 56.287 0.242 0.000 0.820 74 K CB 3.073 35.618 32.500 0.075 0.000 1.292 74 K HN 0.852 nan 8.250 nan 0.000 0.436 75 Y N -1.494 118.912 120.300 0.177 0.000 2.615 75 Y HA 0.582 5.127 4.550 -0.008 0.000 0.341 75 Y C -1.237 174.709 175.900 0.077 0.000 1.089 75 Y CA -1.350 56.829 58.100 0.132 0.000 1.049 75 Y CB 1.269 39.832 38.460 0.171 0.000 1.296 75 Y HN 0.149 nan 8.280 nan 0.000 0.470 76 K N 1.944 122.501 120.400 0.263 0.000 2.292 76 K HA 0.414 4.727 4.320 -0.011 0.000 0.257 76 K C 0.230 176.964 176.600 0.223 0.000 0.940 76 K CA -0.902 55.475 56.287 0.149 0.000 0.811 76 K CB 2.233 34.787 32.500 0.090 0.000 1.120 76 K HN 0.745 nan 8.250 nan 0.000 0.428 77 R N 1.380 121.985 120.500 0.175 0.000 2.062 77 R HA -0.068 4.266 4.340 -0.011 0.000 0.231 77 R C 0.818 177.177 176.300 0.097 0.000 1.136 77 R CA 0.926 57.125 56.100 0.165 0.000 0.948 77 R CB -0.284 30.090 30.300 0.124 0.000 0.845 77 R HN 0.969 nan 8.270 nan 0.000 0.430 78 E N -0.394 119.848 120.200 0.069 0.000 3.221 78 E HA -0.278 4.066 4.350 -0.011 0.000 0.267 78 E C -0.377 176.246 176.600 0.037 0.000 1.421 78 E CA 0.822 57.250 56.400 0.047 0.000 1.922 78 E CB -1.390 28.337 29.700 0.044 0.000 2.010 78 E HN 0.362 nan 8.360 nan 0.000 0.520 79 N N 1.003 119.720 118.700 0.029 0.000 3.254 79 N HA 0.144 4.877 4.740 -0.011 0.000 0.308 79 N C 0.610 176.133 175.510 0.022 0.000 1.281 79 N CA 0.953 54.017 53.050 0.022 0.000 1.212 79 N CB -0.710 37.788 38.487 0.018 0.000 1.478 79 N HN 0.657 nan 8.380 nan 0.000 0.548 80 G N 1.181 109.998 108.800 0.027 0.000 2.189 80 G HA2 -0.300 3.654 3.960 -0.011 0.000 0.267 80 G HA3 -0.300 3.654 3.960 -0.011 0.000 0.267 80 G C -0.007 174.904 174.900 0.019 0.000 0.975 80 G CA 0.350 45.464 45.100 0.024 0.000 0.644 80 G HN 0.614 nan 8.290 nan 0.000 0.537 81 E N 0.440 120.654 120.200 0.023 0.000 2.145 81 E HA 0.521 4.864 4.350 -0.011 0.000 0.262 81 E C 0.706 177.321 176.600 0.025 0.000 0.883 81 E CA -1.059 55.349 56.400 0.014 0.000 0.748 81 E CB 0.417 30.123 29.700 0.010 0.000 1.140 81 E HN 0.324 nan 8.360 nan 0.000 0.417 82 I N 5.331 125.905 120.570 0.006 0.000 2.826 82 I HA -0.081 4.082 4.170 -0.011 0.000 0.295 82 I C 0.198 176.332 176.117 0.028 0.000 1.213 82 I CA 0.854 62.159 61.300 0.008 0.000 1.436 82 I CB 0.226 38.151 38.000 -0.126 0.000 1.348 82 I HN 0.509 nan 8.210 nan 0.000 0.570 83 I N 6.384 127.012 120.570 0.096 0.000 2.410 83 I HA 0.242 4.405 4.170 -0.011 0.000 0.286 83 I C -0.061 176.126 176.117 0.118 0.000 1.009 83 I CA -0.476 60.872 61.300 0.080 0.000 1.111 83 I CB 1.384 39.428 38.000 0.074 0.000 1.262 83 I HN 0.596 nan 8.210 nan 0.000 0.443 84 C N 4.473 123.808 119.300 0.058 0.000 2.656 84 C HA 0.223 4.676 4.460 -0.011 0.000 0.391 84 C C 0.875 175.892 174.990 0.045 0.000 1.300 84 C CA -0.474 58.571 59.018 0.045 0.000 2.302 84 C CB -0.005 27.701 27.740 -0.057 0.000 2.655 84 C HN 0.800 nan 8.230 nan 0.000 0.656 85 E N 1.012 121.239 120.200 0.045 0.000 2.322 85 E HA 0.352 4.695 4.350 -0.011 0.000 0.257 85 E C -0.749 175.853 176.600 0.004 0.000 1.155 85 E CA -0.487 55.938 56.400 0.042 0.000 0.936 85 E CB 0.412 30.157 29.700 0.076 0.000 1.130 85 E HN 0.617 nan 8.360 nan 0.000 0.465 86 N N -0.588 118.118 118.700 0.010 0.000 2.387 86 N HA 0.034 4.768 4.740 -0.011 0.000 0.259 86 N C 0.187 175.699 175.510 0.004 0.000 1.369 86 N CA 0.301 53.350 53.050 -0.002 0.000 0.867 86 N CB 1.181 39.666 38.487 -0.002 0.000 1.341 86 N HN 0.526 nan 8.380 nan 0.000 0.495 87 S N -0.630 115.078 115.700 0.014 0.000 2.355 87 S HA -0.089 4.374 4.470 -0.011 0.000 0.222 87 S C 1.141 175.747 174.600 0.010 0.000 1.031 87 S CA 1.203 59.412 58.200 0.016 0.000 0.993 87 S CB -0.431 62.785 63.200 0.026 0.000 0.859 87 S HN 0.352 nan 8.310 nan 0.000 0.453 88 T N -1.328 113.231 114.554 0.008 0.000 2.916 88 T HA 0.653 4.997 4.350 -0.011 0.000 0.292 88 T C -0.104 174.590 174.700 -0.012 0.000 1.064 88 T CA -0.502 61.599 62.100 0.001 0.000 1.011 88 T CB 1.659 70.532 68.868 0.008 0.000 1.152 88 T HN 0.162 nan 8.240 nan 0.000 0.510 92 K N 1.834 122.212 120.400 -0.037 0.000 2.103 92 K HA -0.134 4.179 4.320 -0.011 0.000 0.204 92 K C 1.858 178.324 176.600 -0.224 0.000 1.052 92 K CA 1.656 57.902 56.287 -0.069 0.000 0.945 92 K CB -0.013 32.504 32.500 0.029 0.000 0.722 92 K HN 0.361 nan 8.250 nan 0.000 0.443 93 K N 1.472 121.791 120.400 -0.136 0.000 1.991 93 K HA -0.045 4.268 4.320 -0.011 0.000 0.207 93 K C 1.941 178.453 176.600 -0.147 0.000 1.045 93 K CA 1.371 57.574 56.287 -0.140 0.000 0.937 93 K CB -0.058 32.398 32.500 -0.073 0.000 0.720 93 K HN -0.073 nan 8.250 nan 0.000 0.438 94 R N 0.215 120.654 120.500 -0.100 0.000 2.083 94 R HA -0.090 4.244 4.340 -0.011 0.000 0.237 94 R C 2.424 178.677 176.300 -0.079 0.000 1.137 94 R CA 2.052 58.108 56.100 -0.073 0.000 0.951 94 R CB -0.615 29.655 30.300 -0.051 0.000 0.851 94 R HN 0.298 nan 8.270 nan 0.000 0.434 95 I N -0.111 120.392 120.570 -0.112 0.000 2.179 95 I HA -0.369 3.795 4.170 -0.011 0.000 0.242 95 I C 2.829 178.878 176.117 -0.113 0.000 1.088 95 I CA 1.034 62.290 61.300 -0.073 0.000 1.357 95 I CB -0.486 37.484 38.000 -0.051 0.000 1.051 95 I HN 0.330 nan 8.210 nan 0.000 0.409 96 C N 1.339 120.336 119.300 -0.505 0.000 2.403 96 C HA -0.170 4.284 4.460 -0.011 0.000 0.277 96 C C 2.816 177.695 174.990 -0.184 0.000 1.248 96 C CA 1.233 59.865 59.018 -0.643 0.000 1.762 96 C CB -1.029 26.154 27.740 -0.928 0.000 2.014 96 C HN 0.447 nan 8.230 nan 0.000 0.486 97 E N -0.347 119.776 120.200 -0.128 0.000 2.106 97 E HA -0.152 4.191 4.350 -0.011 0.000 0.192 97 E C 2.266 178.869 176.600 0.006 0.000 0.984 97 E CA 1.457 57.824 56.400 -0.055 0.000 0.806 97 E CB -0.627 29.044 29.700 -0.048 0.000 0.750 97 E HN 0.761 nan 8.360 nan 0.000 0.458 98 C N 1.271 120.609 119.300 0.064 0.000 2.446 98 C HA -0.094 4.359 4.460 -0.011 0.000 0.277 98 C C 2.272 177.397 174.990 0.225 0.000 1.275 98 C CA 0.407 59.506 59.018 0.135 0.000 1.727 98 C CB -0.655 27.212 27.740 0.211 0.000 2.010 98 C HN 0.387 nan 8.230 nan 0.000 0.486 99 D N 0.748 121.300 120.400 0.254 0.000 2.084 99 D HA -0.135 4.498 4.640 -0.011 0.000 0.196 99 D C 2.138 178.444 176.300 0.011 0.000 0.985 99 D CA 1.118 55.240 54.000 0.203 0.000 0.826 99 D CB -0.541 40.434 40.800 0.293 0.000 0.978 99 D HN 0.511 nan 8.370 nan 0.000 0.456 100 K N 0.902 121.287 120.400 -0.024 0.000 2.020 100 K HA -0.205 4.108 4.320 -0.011 0.000 0.212 100 K C 2.033 178.589 176.600 -0.074 0.000 1.050 100 K CA 1.706 57.939 56.287 -0.090 0.000 0.929 100 K CB -0.168 32.276 32.500 -0.094 0.000 0.714 100 K HN 0.032 nan 8.250 nan 0.000 0.443 101 A N 0.868 123.663 122.820 -0.040 0.000 1.908 101 A HA -0.156 4.157 4.320 -0.011 0.000 0.218 101 A C 2.288 179.829 177.584 -0.073 0.000 1.181 101 A CA 1.884 53.895 52.037 -0.043 0.000 0.627 101 A CB -0.865 18.125 19.000 -0.018 0.000 0.818 101 A HN 0.300 nan 8.150 nan 0.000 0.445 102 V N -0.514 119.344 119.914 -0.092 0.000 2.427 102 V HA -0.087 4.026 4.120 -0.011 0.000 0.248 102 V C 2.750 178.703 176.094 -0.234 0.000 1.051 102 V CA 2.091 64.274 62.300 -0.196 0.000 1.048 102 V CB -0.622 30.955 31.823 -0.411 0.000 0.666 102 V HN 0.610 nan 8.190 nan 0.000 0.456 103 A N -0.574 122.126 122.820 -0.201 0.000 1.873 103 A HA -0.124 4.189 4.320 -0.011 0.000 0.215 103 A C 2.289 179.793 177.584 -0.133 0.000 1.186 103 A CA 2.045 53.974 52.037 -0.180 0.000 0.616 103 A CB -0.744 18.169 19.000 -0.146 0.000 0.823 103 A HN 0.409 nan 8.150 nan 0.000 0.442 104 V N -1.225 118.626 119.914 -0.105 0.000 2.626 104 V HA -0.253 3.861 4.120 -0.011 0.000 0.252 104 V C 2.587 178.636 176.094 -0.075 0.000 1.067 104 V CA 1.712 63.967 62.300 -0.075 0.000 1.081 104 V CB -0.904 30.884 31.823 -0.060 0.000 0.686 104 V HN 0.787 nan 8.190 nan 0.000 0.468 105 C N -0.288 118.954 119.300 -0.096 0.000 2.453 105 C HA -0.068 4.386 4.460 -0.011 0.000 0.277 105 C C 2.605 177.535 174.990 -0.100 0.000 1.262 105 C CA 0.809 59.773 59.018 -0.091 0.000 1.718 105 C CB -0.974 26.705 27.740 -0.102 0.000 2.031 105 C HN 0.557 nan 8.230 nan 0.000 0.480 106 L N 0.523 121.650 121.223 -0.161 0.000 2.012 106 L HA -0.175 4.158 4.340 -0.011 0.000 0.210 106 L C 2.938 179.782 176.870 -0.044 0.000 1.073 106 L CA 2.012 56.747 54.840 -0.175 0.000 0.748 106 L CB -0.925 40.889 42.059 -0.408 0.000 0.891 106 L HN 0.397 nan 8.230 nan 0.000 0.431 107 R N 0.924 121.397 120.500 -0.045 0.000 2.080 107 R HA -0.250 4.083 4.340 -0.011 0.000 0.236 107 R C 2.363 178.662 176.300 -0.001 0.000 1.137 107 R CA 2.056 58.150 56.100 -0.010 0.000 0.943 107 R CB -0.170 30.118 30.300 -0.021 0.000 0.846 107 R HN 0.026 nan 8.270 nan 0.000 0.431 108 K N 0.787 121.178 120.400 -0.015 0.000 2.281 108 K HA -0.098 4.215 4.320 -0.011 0.000 0.203 108 K C 0.682 177.286 176.600 0.007 0.000 1.046 108 K CA 1.578 57.861 56.287 -0.007 0.000 0.938 108 K CB -0.026 32.464 32.500 -0.017 0.000 0.737 108 K HN 0.278 nan 8.250 nan 0.000 0.458 109 N N 0.173 118.881 118.700 0.014 0.000 2.234 109 N HA 0.086 4.820 4.740 -0.011 0.000 0.227 109 N C 0.595 176.158 175.510 0.087 0.000 1.151 109 N CA 0.008 53.081 53.050 0.039 0.000 0.865 109 N CB 0.391 38.892 38.487 0.024 0.000 1.066 109 N HN 0.156 nan 8.380 nan 0.000 0.515 110 L N 1.164 122.436 121.223 0.082 0.000 2.265 110 L HA -0.149 4.184 4.340 -0.011 0.000 0.215 110 L C 1.851 178.791 176.870 0.115 0.000 1.117 110 L CA 0.829 55.735 54.840 0.110 0.000 0.782 110 L CB -0.237 41.848 42.059 0.042 0.000 0.914 110 L HN 0.207 nan 8.230 nan 0.000 0.441 111 N N -1.003 117.745 118.700 0.080 0.000 2.609 111 N HA -0.132 4.601 4.740 -0.011 0.000 0.190 111 N C 1.127 176.689 175.510 0.085 0.000 1.157 111 N CA 1.458 54.549 53.050 0.069 0.000 0.918 111 N CB -0.492 38.021 38.487 0.043 0.000 0.978 111 N HN 0.402 nan 8.380 nan 0.000 0.448 112 T N -5.817 108.809 114.554 0.119 0.000 3.192 112 T HA 0.090 4.433 4.350 -0.011 0.000 0.295 112 T C -0.113 174.690 174.700 0.172 0.000 0.947 112 T CA -0.770 61.400 62.100 0.116 0.000 0.916 112 T CB -1.064 67.860 68.868 0.093 0.000 1.169 112 T HN 0.150 nan 8.240 nan 0.000 0.540 113 Y N 3.299 123.655 120.300 0.093 0.000 2.729 113 Y HA 0.371 4.913 4.550 -0.013 0.000 0.331 113 Y C 0.042 176.041 175.900 0.166 0.000 1.208 113 Y CA -0.279 57.912 58.100 0.153 0.000 1.521 113 Y CB 0.224 38.734 38.460 0.085 0.000 1.233 113 Y HN 0.153 nan 8.280 nan 0.000 0.539 114 N N 5.227 123.853 118.700 -0.123 0.000 2.437 114 N HA 0.139 4.873 4.740 -0.011 0.000 0.259 114 N C 0.351 175.680 175.510 -0.301 0.000 0.983 114 N CA -0.425 52.481 53.050 -0.239 0.000 0.937 114 N CB 1.443 39.575 38.487 -0.591 0.000 1.122 114 N HN 0.575 nan 8.380 nan 0.000 0.499 115 K N 1.933 122.307 120.400 -0.043 0.000 2.360 115 K HA -0.082 4.231 4.320 -0.011 0.000 0.201 115 K C 0.402 176.977 176.600 -0.041 0.000 1.046 115 K CA 1.359 57.684 56.287 0.063 0.000 0.940 115 K CB 0.165 32.722 32.500 0.095 0.000 0.748 115 K HN 0.507 nan 8.250 nan 0.000 0.465 116 K N -1.233 119.080 120.400 -0.145 0.000 2.399 116 K HA 0.124 4.437 4.320 -0.011 0.000 0.204 116 K C 0.223 176.838 176.600 0.024 0.000 1.023 116 K CA 0.061 56.311 56.287 -0.061 0.000 1.127 116 K CB 0.492 32.966 32.500 -0.044 0.000 0.856 116 K HN -0.004 nan 8.250 nan 0.000 0.514 117 Y N 0.312 120.398 120.300 -0.356 0.000 2.444 117 Y HA 0.122 4.665 4.550 -0.012 0.000 0.249 117 Y C 1.757 177.169 175.900 -0.814 0.000 1.134 117 Y CA -0.466 57.239 58.100 -0.658 0.000 1.261 117 Y CB -0.117 37.685 38.460 -1.096 0.000 1.143 117 Y HN -0.021 nan 8.280 nan 0.000 0.523 118 T N -0.464 113.904 114.554 -0.311 0.000 2.624 118 T HA -0.262 4.081 4.350 -0.011 0.000 0.268 118 T C 0.029 174.805 174.700 0.126 0.000 1.041 118 T CA 1.722 63.834 62.100 0.021 0.000 1.159 118 T CB -0.456 68.517 68.868 0.176 0.000 0.863 118 T HN 0.054 nan 8.240 nan 0.000 0.434 119 Y N 0.740 121.003 120.300 -0.062 0.000 2.464 119 Y HA 0.469 5.013 4.550 -0.011 0.000 0.326 119 Y C -1.026 174.834 175.900 -0.066 0.000 0.969 119 Y CA -1.974 56.093 58.100 -0.056 0.000 1.270 119 Y CB 0.617 39.036 38.460 -0.070 0.000 1.103 119 Y HN 0.163 nan 8.280 nan 0.000 0.491 120 Y N 6.245 126.382 120.300 -0.271 0.000 2.326 120 Y HA 0.538 5.082 4.550 -0.009 0.000 0.331 120 Y C -2.529 173.097 175.900 -0.457 0.000 0.962 120 Y CA -3.219 54.658 58.100 -0.371 0.000 1.167 120 Y CB 1.412 39.665 38.460 -0.345 0.000 1.148 120 Y HN 0.460 nan 8.280 nan 0.000 0.463 121 P HA 0.001 nan 4.420 nan 0.000 0.263 121 P C -0.460 176.484 177.300 -0.593 0.000 1.195 121 P CA 0.311 62.928 63.100 -0.806 0.000 0.762 121 P CB 0.516 31.431 31.700 -1.308 0.000 0.799 125 W N 2.077 123.021 121.300 -0.592 0.000 3.077 125 W HA 0.418 5.071 4.660 -0.012 0.000 0.266 125 W C 0.272 176.658 176.519 -0.222 0.000 1.300 125 W CA -0.733 56.274 57.345 -0.564 0.000 1.586 125 W CB -0.411 28.609 29.460 -0.733 0.000 1.103 125 W HN 0.030 nan 8.180 nan 0.000 0.652 126 C N 2.677 122.024 119.300 0.077 0.000 2.192 126 C HA 0.262 4.715 4.460 -0.011 0.000 0.337 126 C C 1.502 176.497 174.990 0.008 0.000 1.103 126 C CA -0.856 58.181 59.018 0.031 0.000 1.581 126 C CB -0.297 27.407 27.740 -0.059 0.000 2.070 126 C HN 0.085 nan 8.230 nan 0.000 0.485 127 K N 1.582 121.988 120.400 0.011 0.000 2.361 127 K HA 0.116 4.429 4.320 -0.011 0.000 0.194 127 K C 1.333 177.943 176.600 0.017 0.000 1.032 127 K CA 0.038 56.334 56.287 0.015 0.000 1.048 127 K CB -0.072 32.431 32.500 0.006 0.000 0.842 127 K HN 0.785 nan 8.250 nan 0.000 0.526 128 G N 2.305 111.115 108.800 0.017 0.000 2.818 128 G HA2 -0.110 3.844 3.960 -0.011 0.000 0.235 128 G HA3 -0.110 3.844 3.960 -0.011 0.000 0.235 128 G C -0.031 174.895 174.900 0.044 0.000 1.244 128 G CA -0.158 44.963 45.100 0.035 0.000 0.853 128 G HN 0.106 nan 8.290 nan 0.000 0.596 129 D N -0.652 119.778 120.400 0.050 0.000 2.354 129 D HA -0.003 4.631 4.640 -0.011 0.000 0.238 129 D C 1.027 177.369 176.300 0.070 0.000 1.250 129 D CA 0.023 54.053 54.000 0.050 0.000 0.911 129 D CB 0.559 41.384 40.800 0.042 0.000 1.163 129 D HN -0.043 nan 8.370 nan 0.000 0.456 130 I N 1.308 121.915 120.570 0.062 0.000 2.581 130 I HA -0.059 4.105 4.170 -0.011 0.000 0.285 130 I C 0.944 177.111 176.117 0.085 0.000 1.129 130 I CA 0.115 61.461 61.300 0.076 0.000 1.397 130 I CB -0.791 37.243 38.000 0.057 0.000 1.399 130 I HN 0.254 nan 8.210 nan 0.000 0.537 131 E N 5.735 126.012 120.200 0.128 0.000 2.465 131 E HA 0.031 4.374 4.350 -0.011 0.000 0.260 131 E C -0.576 176.053 176.600 0.047 0.000 0.980 131 E CA 0.352 56.814 56.400 0.103 0.000 0.927 131 E CB 0.430 30.220 29.700 0.150 0.000 0.934 131 E HN 0.242 nan 8.360 nan 0.000 0.459 132 K N 2.711 123.122 120.400 0.019 0.000 2.164 132 K HA 0.395 4.708 4.320 -0.011 0.000 0.258 132 K C -0.700 175.888 176.600 -0.019 0.000 0.951 132 K CA -0.558 55.732 56.287 0.005 0.000 0.844 132 K CB 1.197 33.700 32.500 0.006 0.000 1.099 132 K HN 0.526 nan 8.250 nan 0.000 0.435 133 C N 0.000 119.287 119.300 -0.022 0.000 2.653 133 C HA 0.000 4.453 4.460 -0.011 0.000 0.325 133 C CA 0.000 58.995 59.018 -0.038 0.000 1.963 133 C CB 0.000 27.720 27.740 -0.034 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568