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_F 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 0.000 174.658 174.600 0.097 0.000 1.055 1 S CA 0.000 58.237 58.200 0.062 0.000 1.107 1 S CB 0.000 63.318 63.200 0.196 0.000 0.593 2 V N 2.143 122.105 119.914 0.080 0.000 2.809 2 V HA 0.003 4.123 4.120 0.000 0.000 0.256 2 V C 2.177 178.307 176.094 0.061 0.000 1.080 2 V CA 1.977 64.332 62.300 0.091 0.000 1.102 2 V CB 0.083 31.953 31.823 0.079 0.000 0.705 2 V HN 0.501 nan 8.190 nan 0.000 0.475 3 V N -0.390 119.538 119.914 0.023 0.000 2.273 3 V HA -0.155 3.966 4.120 0.000 0.000 0.242 3 V C 2.377 178.483 176.094 0.021 0.000 1.035 3 V CA 1.685 63.992 62.300 0.011 0.000 1.013 3 V CB -0.602 31.207 31.823 -0.022 0.000 0.652 3 V HN 0.491 nan 8.190 nan 0.000 0.452 4 E N 0.492 120.668 120.200 -0.040 0.000 2.049 4 E HA -0.254 4.097 4.350 0.000 0.000 0.198 4 E C 1.961 178.599 176.600 0.063 0.000 1.007 4 E CA 1.532 57.928 56.400 -0.006 0.000 0.809 4 E CB -0.661 28.800 29.700 -0.398 0.000 0.749 4 E HN 0.409 nan 8.360 nan 0.000 0.450 5 L N 0.373 121.646 121.223 0.084 0.000 2.046 5 L HA -0.045 4.295 4.340 0.000 0.000 0.208 5 L C 2.098 178.986 176.870 0.030 0.000 1.077 5 L CA 2.375 57.254 54.840 0.065 0.000 0.747 5 L CB -1.014 41.114 42.059 0.116 0.000 0.896 5 L HN 0.199 nan 8.230 nan 0.000 0.432 6 G N -0.740 108.095 108.800 0.058 0.000 2.418 6 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 6 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 6 G C 1.658 176.598 174.900 0.067 0.000 1.158 6 G CA 0.846 45.987 45.100 0.068 0.000 0.771 6 G HN 0.414 nan 8.290 nan 0.000 0.545 7 K N -0.260 120.189 120.400 0.082 0.000 2.026 7 K HA 0.038 4.359 4.320 0.000 0.000 0.208 7 K C 2.690 179.347 176.600 0.097 0.000 1.048 7 K CA 1.148 57.503 56.287 0.113 0.000 0.929 7 K CB -0.303 32.308 32.500 0.185 0.000 0.713 7 K HN 0.287 nan 8.250 nan 0.000 0.439 8 M N 0.745 120.364 119.600 0.032 0.000 2.106 8 M HA -0.208 4.273 4.480 0.000 0.000 0.259 8 M C 2.171 178.445 176.300 -0.043 0.000 1.068 8 M CA 1.346 56.603 55.300 -0.072 0.000 1.100 8 M CB -0.437 32.042 32.600 -0.202 0.000 1.351 8 M HN 0.105 nan 8.290 nan 0.000 0.404 9 I N 0.863 121.413 120.570 -0.034 0.000 2.076 9 I HA -0.282 3.889 4.170 0.000 0.000 0.237 9 I C 2.396 178.529 176.117 0.025 0.000 1.059 9 I CA 1.950 63.232 61.300 -0.030 0.000 1.317 9 I CB -1.264 36.735 38.000 -0.001 0.000 1.037 9 I HN 0.316 nan 8.210 nan 0.000 0.398 10 I N 0.290 120.891 120.570 0.052 0.000 2.208 10 I HA -0.308 3.863 4.170 0.000 0.000 0.245 10 I C 2.605 178.743 176.117 0.035 0.000 1.097 10 I CA 1.327 62.657 61.300 0.051 0.000 1.363 10 I CB -0.791 37.241 38.000 0.054 0.000 1.051 10 I HN 0.257 nan 8.210 nan 0.000 0.413 11 Q N 0.647 120.472 119.800 0.041 0.000 2.030 11 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 11 Q C 2.332 178.345 176.000 0.022 0.000 0.986 11 Q CA 1.545 57.373 55.803 0.042 0.000 0.843 11 Q CB -0.075 28.708 28.738 0.076 0.000 0.904 11 Q HN 0.456 nan 8.270 nan 0.000 0.420 12 E N -0.568 119.635 120.200 0.005 0.000 2.107 12 E HA -0.111 4.239 4.350 0.000 0.000 0.191 12 E C 2.017 178.611 176.600 -0.011 0.000 0.982 12 E CA 1.805 58.198 56.400 -0.012 0.000 0.809 12 E CB -0.070 29.605 29.700 -0.042 0.000 0.756 12 E HN 0.519 nan 8.360 nan 0.000 0.459 13 T N -3.022 111.532 114.554 0.000 0.000 2.990 13 T HA 0.399 4.749 4.350 0.000 0.000 0.250 13 T C 1.017 175.708 174.700 -0.015 0.000 1.041 13 T CA 0.576 62.678 62.100 0.004 0.000 1.010 13 T CB 0.659 69.564 68.868 0.061 0.000 1.003 13 T HN 0.279 nan 8.240 nan 0.000 0.499 17 S N 3.305 119.000 115.700 -0.008 0.000 2.488 17 S HA 0.142 4.613 4.470 0.000 0.000 0.278 17 S C -1.194 173.460 174.600 0.089 0.000 1.259 17 S CA -1.343 56.893 58.200 0.059 0.000 1.061 17 S CB 0.407 63.652 63.200 0.075 0.000 0.910 17 S HN 0.339 nan 8.310 nan 0.000 0.491 18 P HA -0.193 nan 4.420 nan 0.000 0.219 18 P C 0.284 177.714 177.300 0.216 0.000 1.158 18 P CA 1.355 64.599 63.100 0.241 0.000 0.895 18 P CB -0.045 31.775 31.700 0.201 0.000 0.792 19 F N 1.551 121.560 119.950 0.099 0.000 2.415 19 F HA 0.417 4.944 4.527 0.000 0.000 0.348 19 F C -1.931 173.919 175.800 0.083 0.000 1.119 19 F CA -2.819 55.241 58.000 0.100 0.000 1.069 19 F CB 1.750 40.805 39.000 0.091 0.000 1.124 19 F HN -0.182 nan 8.300 nan 0.000 0.472 20 P HA 0.108 nan 4.420 nan 0.000 0.272 20 P C 0.404 177.507 177.300 -0.327 0.000 1.408 20 P CA 0.268 62.886 63.100 -0.804 0.000 0.996 20 P CB 0.600 31.850 31.700 -0.750 0.000 1.481 21 S N -0.904 114.654 115.700 -0.237 0.000 2.447 21 S HA -0.026 4.444 4.470 0.000 0.000 0.233 21 S C 0.808 175.189 174.600 -0.365 0.000 1.006 21 S CA 1.008 59.020 58.200 -0.312 0.000 0.957 21 S CB -0.590 62.332 63.200 -0.464 0.000 0.773 21 S HN 0.363 nan 8.310 nan 0.000 0.507 22 Y N -0.555 119.767 120.300 0.037 0.000 2.590 22 Y HA 0.080 4.630 4.550 0.001 0.000 0.263 22 Y C 2.221 178.168 175.900 0.078 0.000 1.069 22 Y CA 0.129 58.271 58.100 0.070 0.000 1.242 22 Y CB 0.060 38.528 38.460 0.013 0.000 1.357 22 Y HN 0.250 nan 8.280 nan 0.000 0.556 23 T N -2.142 112.532 114.554 0.199 0.000 3.098 23 T HA -0.096 4.254 4.350 0.000 0.000 0.266 23 T C 1.160 175.970 174.700 0.182 0.000 1.145 23 T CA 1.259 63.489 62.100 0.218 0.000 1.092 23 T CB -0.276 68.788 68.868 0.328 0.000 0.908 23 T HN 0.269 nan 8.240 nan 0.000 0.526 24 S N -1.709 114.071 115.700 0.134 0.000 3.051 24 S HA 0.238 4.709 4.470 0.000 0.000 0.250 24 S C -0.267 174.377 174.600 0.072 0.000 0.906 24 S CA -0.999 57.267 58.200 0.110 0.000 1.234 24 S CB -0.985 62.292 63.200 0.128 0.000 1.175 24 S HN 0.475 nan 8.310 nan 0.000 0.635 25 Y N 3.315 123.600 120.300 -0.025 0.000 2.578 25 Y HA 0.401 4.951 4.550 0.000 0.000 0.339 25 Y C 1.415 177.291 175.900 -0.041 0.000 1.231 25 Y CA 1.822 59.890 58.100 -0.054 0.000 1.461 25 Y CB -0.023 38.455 38.460 0.031 0.000 1.323 25 Y HN 0.691 nan 8.280 nan 0.000 0.590 26 G N 2.777 111.353 108.800 -0.372 0.000 2.574 26 G HA2 -0.356 3.605 3.960 0.000 0.000 0.295 26 G HA3 -0.356 3.605 3.960 0.000 0.000 0.295 26 G C 0.771 175.558 174.900 -0.188 0.000 1.300 26 G CA 0.121 44.984 45.100 -0.394 0.000 0.944 26 G HN 0.933 nan 8.290 nan 0.000 0.551 27 c N -1.040 117.424 118.600 -0.226 0.000 2.674 27 c HA 0.427 4.997 4.570 0.000 0.000 0.276 27 c C 2.224 175.999 174.090 -0.525 0.000 1.300 27 c CA 1.125 57.239 56.329 -0.357 0.000 1.732 27 c CB -1.095 41.043 42.510 -0.619 0.000 2.076 27 c HN 0.445 nan 8.230 nan 0.000 0.548 28 F N -0.752 119.225 119.950 0.044 0.000 2.724 28 F HA 0.235 4.763 4.527 0.000 0.000 0.306 28 F C 1.349 177.188 175.800 0.065 0.000 1.100 28 F CA -0.402 57.628 58.000 0.050 0.000 1.255 28 F CB -0.475 38.541 39.000 0.026 0.000 1.072 28 F HN 0.011 nan 8.300 nan 0.000 0.589 29 C N 1.375 120.816 119.300 0.235 0.000 2.662 29 C HA 0.450 4.910 4.460 0.000 0.000 0.420 29 C C 1.747 176.835 174.990 0.164 0.000 1.314 29 C CA 0.364 59.498 59.018 0.193 0.000 1.963 29 C CB -0.199 27.695 27.740 0.256 0.000 2.686 29 C HN 0.904 nan 8.230 nan 0.000 0.609 30 G N 2.099 110.988 108.800 0.147 0.000 2.155 30 G HA2 0.282 4.243 3.960 0.000 0.000 0.257 30 G HA3 0.282 4.243 3.960 0.000 0.000 0.257 30 G C 0.573 175.555 174.900 0.136 0.000 0.983 30 G CA 0.394 45.582 45.100 0.146 0.000 0.676 30 G HN 2.529 nan 8.290 nan 0.000 0.528 31 G N -2.313 106.572 108.800 0.143 0.000 2.555 31 G HA2 0.606 4.566 3.960 0.000 0.000 0.686 31 G HA3 0.606 4.566 3.960 0.000 0.000 0.686 31 G C 0.760 175.737 174.900 0.128 0.000 1.275 31 G CA 0.959 46.143 45.100 0.140 0.000 0.871 31 G HN 2.663 nan 8.290 nan 0.000 0.603 32 G N -0.848 108.029 108.800 0.128 0.000 2.402 32 G HA2 0.587 4.548 3.960 0.000 0.000 0.666 32 G HA3 0.587 4.548 3.960 0.000 0.000 0.666 32 G C 0.051 175.063 174.900 0.187 0.000 1.402 32 G CA 0.609 45.754 45.100 0.074 0.000 0.920 32 G HN 2.049 nan 8.290 nan 0.000 0.651 33 E N -0.795 119.486 120.200 0.135 0.000 2.676 33 E HA 0.261 4.612 4.350 0.000 0.000 0.225 33 E C 0.598 177.364 176.600 0.276 0.000 0.944 33 E CA -0.413 56.144 56.400 0.261 0.000 1.156 33 E CB 0.967 30.760 29.700 0.155 0.000 1.117 33 E HN 0.476 nan 8.360 nan 0.000 0.523 34 R N 0.606 121.125 120.500 0.031 0.000 2.494 34 R HA 0.591 4.931 4.340 0.000 0.000 0.305 34 R C -0.168 175.974 176.300 -0.263 0.000 0.959 34 R CA -0.391 55.708 56.100 -0.001 0.000 0.864 34 R CB 2.077 32.373 30.300 -0.006 0.000 1.159 34 R HN 0.132 nan 8.270 nan 0.000 0.446 35 G N 2.441 111.275 108.800 0.057 0.000 3.356 35 G HA2 0.455 4.415 3.960 0.000 0.000 0.178 35 G HA3 0.455 4.415 3.960 0.000 0.000 0.178 35 G C -2.435 172.504 174.900 0.065 0.000 1.175 35 G CA -0.667 44.461 45.100 0.046 0.000 0.840 35 G HN 0.372 nan 8.290 nan 0.000 0.658 36 P HA 0.287 nan 4.420 nan 0.000 0.273 36 P C -2.725 174.694 177.300 0.198 0.000 1.250 36 P CA -0.880 62.321 63.100 0.167 0.000 0.793 36 P CB 0.336 32.086 31.700 0.083 0.000 1.011 37 P HA 0.155 nan 4.420 nan 0.000 0.269 37 P C 0.939 178.239 177.300 0.001 0.000 1.209 37 P CA 0.165 63.410 63.100 0.241 0.000 0.776 37 P CB 0.298 32.087 31.700 0.149 0.000 0.876 38 L N 0.806 121.938 121.223 -0.152 0.000 2.209 38 L HA 0.053 4.393 4.340 0.000 0.000 0.207 38 L C 0.848 177.635 176.870 -0.138 0.000 1.094 38 L CA 1.157 55.784 54.840 -0.354 0.000 0.790 38 L CB -0.419 41.068 42.059 -0.954 0.000 0.932 38 L HN 0.541 nan 8.230 nan 0.000 0.447 39 D N -3.403 116.993 120.400 -0.007 0.000 2.970 39 D HA 0.187 4.827 4.640 0.000 0.000 0.344 39 D C 0.551 176.899 176.300 0.081 0.000 1.365 39 D CA 0.047 54.097 54.000 0.084 0.000 0.910 39 D CB 0.642 41.559 40.800 0.194 0.000 1.445 39 D HN -0.181 nan 8.370 nan 0.000 0.532 40 A N 0.008 122.874 122.820 0.076 0.000 1.859 40 A HA -0.144 4.176 4.320 0.000 0.000 0.217 40 A C 2.037 179.637 177.584 0.027 0.000 1.198 40 A CA 3.233 55.294 52.037 0.041 0.000 0.629 40 A CB -1.664 17.359 19.000 0.038 0.000 0.830 40 A HN 0.630 nan 8.150 nan 0.000 0.446 41 T N -0.203 114.372 114.554 0.036 0.000 2.653 41 T HA -0.207 4.143 4.350 0.000 0.000 0.268 41 T C 1.730 176.420 174.700 -0.018 0.000 1.035 41 T CA 1.864 63.932 62.100 -0.054 0.000 1.154 41 T CB -0.533 68.179 68.868 -0.260 0.000 0.862 41 T HN 0.553 nan 8.240 nan 0.000 0.441 42 D N 0.510 120.989 120.400 0.131 0.000 2.149 42 D HA -0.067 4.574 4.640 0.000 0.000 0.198 42 D C 2.374 178.736 176.300 0.102 0.000 0.990 42 D CA 0.979 55.096 54.000 0.196 0.000 0.839 42 D CB -0.111 40.814 40.800 0.209 0.000 0.948 42 D HN 0.296 nan 8.370 nan 0.000 0.460 43 R N -0.528 119.984 120.500 0.021 0.000 2.115 43 R HA -0.067 4.273 4.340 0.000 0.000 0.230 43 R C 2.584 178.829 176.300 -0.093 0.000 1.111 43 R CA 0.994 57.051 56.100 -0.071 0.000 0.976 43 R CB -0.462 29.801 30.300 -0.061 0.000 0.870 43 R HN 0.306 nan 8.270 nan 0.000 0.445 44 C N -0.002 119.255 119.300 -0.071 0.000 2.393 44 C HA -0.210 4.250 4.460 0.000 0.000 0.276 44 C C 2.938 177.878 174.990 -0.083 0.000 1.215 44 C CA 0.474 59.437 59.018 -0.093 0.000 1.743 44 C CB -1.043 26.615 27.740 -0.137 0.000 2.044 44 C HN 0.613 nan 8.230 nan 0.000 0.464 45 C N 0.213 119.476 119.300 -0.062 0.000 2.429 45 C HA -0.112 4.348 4.460 0.000 0.000 0.277 45 C C 2.563 177.548 174.990 -0.009 0.000 1.262 45 C CA 1.129 60.142 59.018 -0.008 0.000 1.733 45 C CB -1.688 26.096 27.740 0.074 0.000 2.010 45 C HN 0.680 nan 8.230 nan 0.000 0.483 46 L N 2.464 123.606 121.223 -0.135 0.000 1.989 46 L HA -0.069 4.272 4.340 0.000 0.000 0.211 46 L C 2.601 179.342 176.870 -0.216 0.000 1.071 46 L CA 2.522 57.141 54.840 -0.368 0.000 0.749 46 L CB -1.105 40.470 42.059 -0.808 0.000 0.890 46 L HN 0.253 nan 8.230 nan 0.000 0.431 47 A N -1.508 121.213 122.820 -0.165 0.000 1.978 47 A HA -0.322 3.998 4.320 0.000 0.000 0.220 47 A C 2.268 179.801 177.584 -0.085 0.000 1.170 47 A CA 1.952 53.922 52.037 -0.113 0.000 0.636 47 A CB -1.107 17.841 19.000 -0.087 0.000 0.810 47 A HN 0.792 nan 8.150 nan 0.000 0.448 48 H N -0.500 118.462 119.070 -0.180 0.000 2.363 48 H HA 0.014 4.570 4.556 0.001 0.000 0.301 48 H C 2.322 177.468 175.328 -0.304 0.000 1.074 48 H CA 1.826 57.728 56.048 -0.243 0.000 1.354 48 H CB -0.130 29.463 29.762 -0.281 0.000 1.397 48 H HN 0.370 nan 8.280 nan 0.000 0.516 49 S N -0.932 114.629 115.700 -0.231 0.000 2.382 49 S HA -0.181 4.289 4.470 0.000 0.000 0.228 49 S C 2.431 176.952 174.600 -0.132 0.000 1.027 49 S CA 1.122 59.201 58.200 -0.202 0.000 0.991 49 S CB -0.515 62.666 63.200 -0.032 0.000 0.823 49 S HN 0.603 nan 8.310 nan 0.000 0.469 50 C N 0.137 119.365 119.300 -0.120 0.000 2.429 50 C HA -0.068 4.393 4.460 0.000 0.000 0.277 50 C C 2.930 177.883 174.990 -0.061 0.000 1.262 50 C CA -0.066 58.906 59.018 -0.076 0.000 1.733 50 C CB -1.462 26.226 27.740 -0.086 0.000 2.010 50 C HN 0.732 nan 8.230 nan 0.000 0.483 51 C N -0.140 119.098 119.300 -0.103 0.000 2.413 51 C HA -0.151 4.309 4.460 0.000 0.000 0.276 51 C C 2.642 177.654 174.990 0.036 0.000 1.236 51 C CA 1.061 60.044 59.018 -0.059 0.000 1.735 51 C CB -1.485 26.197 27.740 -0.097 0.000 2.031 51 C HN 0.648 nan 8.230 nan 0.000 0.474 52 Y N 1.116 121.283 120.300 -0.221 0.000 2.165 52 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 52 Y C 2.343 178.187 175.900 -0.093 0.000 1.155 52 Y CA 1.718 59.718 58.100 -0.167 0.000 1.164 52 Y CB -1.120 37.232 38.460 -0.179 0.000 0.978 52 Y HN 0.405 nan 8.280 nan 0.000 0.513 53 D N -0.858 119.596 120.400 0.090 0.000 2.311 53 D HA -0.113 4.527 4.640 0.000 0.000 0.212 53 D C 1.880 178.190 176.300 0.015 0.000 0.972 53 D CA 1.624 55.649 54.000 0.041 0.000 0.887 53 D CB -0.384 40.430 40.800 0.024 0.000 0.915 53 D HN 0.471 nan 8.370 nan 0.000 0.497 54 T N -2.026 112.533 114.554 0.009 0.000 3.169 54 T HA 0.128 4.478 4.350 0.000 0.000 0.250 54 T C 1.049 175.741 174.700 -0.014 0.000 1.111 54 T CA -0.080 62.017 62.100 -0.005 0.000 1.010 54 T CB -0.242 68.620 68.868 -0.010 0.000 0.984 54 T HN 0.049 nan 8.240 nan 0.000 0.537 55 L N 1.824 123.036 121.223 -0.018 0.000 2.960 55 L HA 0.416 4.757 4.340 0.000 0.000 0.274 55 L C -2.427 174.416 176.870 -0.044 0.000 1.327 55 L CA -2.146 52.669 54.840 -0.042 0.000 0.860 55 L CB 0.453 42.467 42.059 -0.076 0.000 1.239 55 L HN 0.025 nan 8.230 nan 0.000 0.551 68 P HA -0.215 nan 4.420 nan 0.000 0.217 68 P C 1.010 178.059 177.300 -0.417 0.000 1.151 68 P CA 1.408 64.151 63.100 -0.595 0.000 0.849 68 P CB 0.158 31.010 31.700 -1.412 0.000 0.787 69 K N -0.653 119.595 120.400 -0.253 0.000 2.211 69 K HA -0.052 4.268 4.320 0.000 0.000 0.203 69 K C 2.265 178.899 176.600 0.057 0.000 1.050 69 K CA 1.954 58.267 56.287 0.042 0.000 0.945 69 K CB -0.350 32.219 32.500 0.114 0.000 0.732 69 K HN 0.376 nan 8.250 nan 0.000 0.451 70 T N -2.256 112.305 114.554 0.013 0.000 3.085 70 T HA -0.025 4.325 4.350 0.000 0.000 0.241 70 T C 0.717 175.438 174.700 0.034 0.000 0.988 70 T CA -0.339 61.777 62.100 0.028 0.000 1.117 70 T CB -0.242 68.636 68.868 0.017 0.000 0.978 70 T HN -0.101 nan 8.240 nan 0.000 0.454 71 D N 2.802 123.219 120.400 0.028 0.000 2.772 71 D HA -0.038 4.602 4.640 0.000 0.000 0.227 71 D C 0.019 176.391 176.300 0.120 0.000 1.114 71 D CA 0.365 54.400 54.000 0.058 0.000 0.832 71 D CB 0.467 41.293 40.800 0.044 0.000 1.154 71 D HN 0.165 nan 8.370 nan 0.000 0.514 72 R N 2.615 123.164 120.500 0.083 0.000 2.528 72 R HA 0.443 4.783 4.340 0.000 0.000 0.271 72 R C -0.132 176.251 176.300 0.139 0.000 1.056 72 R CA -0.383 55.739 56.100 0.036 0.000 1.117 72 R CB 0.801 31.095 30.300 -0.010 0.000 1.085 72 R HN 0.603 nan 8.270 nan 0.000 0.530 73 Y N -2.680 117.650 120.300 0.051 0.000 2.895 73 Y HA 0.540 5.090 4.550 0.001 0.000 0.339 73 Y C -1.405 174.546 175.900 0.086 0.000 1.363 73 Y CA -1.263 56.872 58.100 0.059 0.000 1.085 73 Y CB 1.163 39.660 38.460 0.062 0.000 1.500 73 Y HN 0.342 nan 8.280 nan 0.000 0.442 74 K N 0.356 120.959 120.400 0.337 0.000 2.444 74 K HA 0.646 4.966 4.320 0.000 0.000 0.252 74 K C -1.958 174.889 176.600 0.411 0.000 0.993 74 K CA -0.976 55.431 56.287 0.200 0.000 0.847 74 K CB 3.140 35.671 32.500 0.052 0.000 1.340 74 K HN 0.836 nan 8.250 nan 0.000 0.446 75 Y N -1.773 118.616 120.300 0.150 0.000 2.670 75 Y HA 0.603 5.153 4.550 0.000 0.000 0.334 75 Y C -1.588 174.356 175.900 0.074 0.000 1.185 75 Y CA -1.353 56.831 58.100 0.139 0.000 1.053 75 Y CB 1.178 39.752 38.460 0.190 0.000 1.298 75 Y HN 0.226 nan 8.280 nan 0.000 0.459 76 K N 1.297 121.802 120.400 0.174 0.000 2.400 76 K HA 0.574 4.895 4.320 0.000 0.000 0.246 76 K C -1.369 175.336 176.600 0.175 0.000 0.995 76 K CA -1.072 55.247 56.287 0.052 0.000 0.840 76 K CB 2.347 34.871 32.500 0.040 0.000 1.293 76 K HN 0.873 nan 8.250 nan 0.000 0.445 77 R N 1.136 121.696 120.500 0.100 0.000 2.371 77 R HA 0.265 4.605 4.340 0.000 0.000 0.312 77 R C -0.762 175.577 176.300 0.065 0.000 0.980 77 R CA -0.453 55.718 56.100 0.118 0.000 0.867 77 R CB 1.496 31.870 30.300 0.124 0.000 1.163 77 R HN 0.626 nan 8.270 nan 0.000 0.492 78 E N 2.297 122.532 120.200 0.059 0.000 2.176 78 E HA 0.088 4.438 4.350 0.000 0.000 0.267 78 E C -0.157 176.462 176.600 0.032 0.000 0.893 78 E CA -0.385 56.037 56.400 0.038 0.000 0.761 78 E CB 0.874 30.594 29.700 0.034 0.000 1.133 78 E HN 0.656 nan 8.360 nan 0.000 0.409 79 N N 3.582 122.297 118.700 0.025 0.000 2.693 79 N HA -0.299 4.441 4.740 0.000 0.000 0.249 79 N C 0.475 175.997 175.510 0.021 0.000 1.119 79 N CA 0.700 53.762 53.050 0.019 0.000 0.717 79 N CB -0.779 37.718 38.487 0.016 0.000 1.071 79 N HN 0.909 nan 8.380 nan 0.000 0.555 80 G N -0.568 108.249 108.800 0.028 0.000 2.157 80 G HA2 -0.285 3.675 3.960 0.000 0.000 0.239 80 G HA3 -0.285 3.675 3.960 0.000 0.000 0.239 80 G C -0.338 174.580 174.900 0.030 0.000 0.982 80 G CA 0.598 45.715 45.100 0.028 0.000 0.650 80 G HN 0.665 nan 8.290 nan 0.000 0.527 81 E N -0.557 119.665 120.200 0.037 0.000 2.281 81 E HA 0.691 5.041 4.350 0.000 0.000 0.262 81 E C -0.212 176.425 176.600 0.061 0.000 0.933 81 E CA -1.165 55.255 56.400 0.034 0.000 0.809 81 E CB 1.321 31.035 29.700 0.024 0.000 1.242 81 E HN 0.193 nan 8.360 nan 0.000 0.418 82 I N 3.159 123.757 120.570 0.047 0.000 2.365 82 I HA 0.177 4.348 4.170 0.000 0.000 0.291 82 I C -0.372 175.798 176.117 0.088 0.000 1.004 82 I CA -0.511 60.837 61.300 0.079 0.000 1.311 82 I CB 0.847 38.816 38.000 -0.052 0.000 1.401 82 I HN 0.354 nan 8.210 nan 0.000 0.491 83 I N 6.312 126.979 120.570 0.161 0.000 2.405 83 I HA 0.207 4.378 4.170 0.000 0.000 0.280 83 I C 0.090 176.301 176.117 0.158 0.000 1.027 83 I CA -0.439 60.933 61.300 0.120 0.000 1.161 83 I CB 0.797 38.854 38.000 0.096 0.000 1.300 83 I HN 0.551 nan 8.210 nan 0.000 0.463 84 C N 5.194 124.557 119.300 0.104 0.000 2.689 84 C HA 0.224 4.685 4.460 0.000 0.000 0.409 84 C C 1.157 176.197 174.990 0.083 0.000 1.293 84 C CA -0.439 58.638 59.018 0.098 0.000 2.136 84 C CB -0.201 27.535 27.740 -0.005 0.000 2.719 84 C HN 0.804 nan 8.230 nan 0.000 0.644 85 E N 1.230 121.489 120.200 0.098 0.000 2.280 85 E HA 0.366 4.716 4.350 0.000 0.000 0.261 85 E C -0.634 175.985 176.600 0.033 0.000 1.088 85 E CA -0.505 55.941 56.400 0.076 0.000 0.915 85 E CB 0.456 30.222 29.700 0.111 0.000 1.141 85 E HN 0.546 nan 8.360 nan 0.000 0.433 86 N N -0.568 118.149 118.700 0.028 0.000 2.299 86 N HA 0.038 4.779 4.740 0.000 0.000 0.246 86 N C 0.398 175.916 175.510 0.014 0.000 1.254 86 N CA 0.418 53.474 53.050 0.011 0.000 0.879 86 N CB 0.919 39.410 38.487 0.006 0.000 1.214 86 N HN 0.561 nan 8.380 nan 0.000 0.510 87 S N -0.674 115.042 115.700 0.027 0.000 2.372 87 S HA -0.166 4.304 4.470 0.000 0.000 0.227 87 S C 1.135 175.744 174.600 0.016 0.000 1.044 87 S CA 1.543 59.758 58.200 0.025 0.000 1.050 87 S CB -0.614 62.608 63.200 0.037 0.000 0.901 87 S HN 0.374 nan 8.310 nan 0.000 0.447 88 T N -1.724 112.838 114.554 0.014 0.000 2.901 88 T HA 0.658 5.008 4.350 0.000 0.000 0.293 88 T C -0.152 174.542 174.700 -0.010 0.000 1.084 88 T CA -0.363 61.740 62.100 0.004 0.000 1.008 88 T CB 1.689 70.561 68.868 0.008 0.000 1.170 88 T HN 0.211 nan 8.240 nan 0.000 0.509 92 K N 1.628 121.995 120.400 -0.055 0.000 2.173 92 K HA -0.270 4.050 4.320 0.000 0.000 0.207 92 K C 1.704 178.170 176.600 -0.224 0.000 1.046 92 K CA 2.170 58.406 56.287 -0.086 0.000 0.929 92 K CB -0.125 32.401 32.500 0.043 0.000 0.720 92 K HN 0.431 nan 8.250 nan 0.000 0.453 93 K N 1.444 121.764 120.400 -0.132 0.000 2.044 93 K HA -0.035 4.286 4.320 0.000 0.000 0.204 93 K C 1.945 178.457 176.600 -0.147 0.000 1.049 93 K CA 1.179 57.388 56.287 -0.129 0.000 0.945 93 K CB 0.046 32.508 32.500 -0.064 0.000 0.724 93 K HN -0.004 nan 8.250 nan 0.000 0.440 94 R N 0.125 120.555 120.500 -0.117 0.000 2.066 94 R HA -0.065 4.275 4.340 0.000 0.000 0.232 94 R C 2.298 178.529 176.300 -0.116 0.000 1.131 94 R CA 1.511 57.555 56.100 -0.094 0.000 0.955 94 R CB -0.721 29.538 30.300 -0.070 0.000 0.851 94 R HN 0.174 nan 8.270 nan 0.000 0.432 95 I N 0.939 121.408 120.570 -0.168 0.000 2.127 95 I HA -0.328 3.843 4.170 0.000 0.000 0.241 95 I C 2.787 178.774 176.117 -0.217 0.000 1.075 95 I CA 1.218 62.415 61.300 -0.171 0.000 1.334 95 I CB -0.799 37.077 38.000 -0.207 0.000 1.040 95 I HN 0.235 nan 8.210 nan 0.000 0.405 96 C N 0.909 119.875 119.300 -0.557 0.000 2.403 96 C HA -0.195 4.266 4.460 0.000 0.000 0.277 96 C C 2.792 177.666 174.990 -0.194 0.000 1.248 96 C CA 1.128 59.778 59.018 -0.613 0.000 1.762 96 C CB -1.089 26.183 27.740 -0.779 0.000 2.014 96 C HN 0.471 nan 8.230 nan 0.000 0.486 97 E N -0.436 119.681 120.200 -0.138 0.000 2.268 97 E HA -0.132 4.218 4.350 0.000 0.000 0.195 97 E C 2.215 178.808 176.600 -0.012 0.000 0.995 97 E CA 1.231 57.593 56.400 -0.063 0.000 0.836 97 E CB -0.495 29.173 29.700 -0.054 0.000 0.763 97 E HN 0.773 nan 8.360 nan 0.000 0.491 98 C N 1.123 120.440 119.300 0.028 0.000 2.489 98 C HA -0.079 4.381 4.460 0.000 0.000 0.279 98 C C 2.250 177.373 174.990 0.222 0.000 1.266 98 C CA 0.427 59.513 59.018 0.113 0.000 1.707 98 C CB -0.618 27.223 27.740 0.168 0.000 2.059 98 C HN 0.389 nan 8.230 nan 0.000 0.481 99 D N 0.835 121.386 120.400 0.251 0.000 2.123 99 D HA -0.157 4.484 4.640 0.000 0.000 0.196 99 D C 2.106 178.404 176.300 -0.003 0.000 0.992 99 D CA 1.207 55.320 54.000 0.188 0.000 0.833 99 D CB -0.513 40.424 40.800 0.229 0.000 0.954 99 D HN 0.561 nan 8.370 nan 0.000 0.455 100 K N 0.866 121.248 120.400 -0.031 0.000 2.026 100 K HA -0.126 4.194 4.320 0.000 0.000 0.208 100 K C 2.062 178.622 176.600 -0.067 0.000 1.048 100 K CA 1.428 57.665 56.287 -0.084 0.000 0.929 100 K CB -0.109 32.343 32.500 -0.081 0.000 0.713 100 K HN 0.019 nan 8.250 nan 0.000 0.439 101 A N 1.012 123.813 122.820 -0.031 0.000 1.892 101 A HA -0.166 4.155 4.320 0.000 0.000 0.218 101 A C 2.295 179.842 177.584 -0.061 0.000 1.188 101 A CA 1.931 53.949 52.037 -0.032 0.000 0.631 101 A CB -0.964 18.033 19.000 -0.004 0.000 0.822 101 A HN 0.284 nan 8.150 nan 0.000 0.447 102 V N -0.478 119.392 119.914 -0.073 0.000 2.515 102 V HA -0.076 4.045 4.120 0.000 0.000 0.250 102 V C 2.751 178.707 176.094 -0.230 0.000 1.058 102 V CA 2.079 64.271 62.300 -0.181 0.000 1.064 102 V CB -0.641 30.951 31.823 -0.385 0.000 0.675 102 V HN 0.612 nan 8.190 nan 0.000 0.461 103 A N -0.646 122.054 122.820 -0.200 0.000 1.898 103 A HA -0.126 4.194 4.320 0.000 0.000 0.216 103 A C 2.325 179.822 177.584 -0.145 0.000 1.181 103 A CA 2.097 54.020 52.037 -0.190 0.000 0.620 103 A CB -0.678 18.230 19.000 -0.155 0.000 0.819 103 A HN 0.413 nan 8.150 nan 0.000 0.442 104 V N -1.280 118.568 119.914 -0.110 0.000 2.358 104 V HA -0.264 3.856 4.120 0.000 0.000 0.246 104 V C 2.648 178.692 176.094 -0.083 0.000 1.047 104 V CA 1.787 64.039 62.300 -0.080 0.000 1.035 104 V CB -0.905 30.882 31.823 -0.059 0.000 0.658 104 V HN 0.778 nan 8.190 nan 0.000 0.452 105 C N -0.132 119.109 119.300 -0.098 0.000 2.413 105 C HA -0.178 4.282 4.460 0.000 0.000 0.276 105 C C 2.644 177.568 174.990 -0.109 0.000 1.236 105 C CA 1.357 60.319 59.018 -0.093 0.000 1.735 105 C CB -1.121 26.558 27.740 -0.101 0.000 2.031 105 C HN 0.554 nan 8.230 nan 0.000 0.474 106 L N 0.558 121.677 121.223 -0.174 0.000 1.989 106 L HA -0.190 4.150 4.340 0.000 0.000 0.211 106 L C 2.869 179.690 176.870 -0.082 0.000 1.071 106 L CA 2.294 57.014 54.840 -0.199 0.000 0.749 106 L CB -0.931 40.870 42.059 -0.431 0.000 0.890 106 L HN 0.422 nan 8.230 nan 0.000 0.431 107 R N 0.842 121.296 120.500 -0.076 0.000 2.096 107 R HA -0.255 4.085 4.340 0.000 0.000 0.240 107 R C 2.299 178.587 176.300 -0.020 0.000 1.139 107 R CA 1.967 58.046 56.100 -0.035 0.000 0.952 107 R CB -0.175 30.102 30.300 -0.037 0.000 0.854 107 R HN 0.030 nan 8.270 nan 0.000 0.436 108 K N 0.452 120.834 120.400 -0.029 0.000 2.211 108 K HA -0.054 4.266 4.320 0.000 0.000 0.204 108 K C 0.718 177.316 176.600 -0.004 0.000 1.047 108 K CA 1.572 57.849 56.287 -0.018 0.000 0.935 108 K CB 0.134 32.618 32.500 -0.026 0.000 0.728 108 K HN 0.333 nan 8.250 nan 0.000 0.452 109 N N -0.006 118.694 118.700 0.000 0.000 2.234 109 N HA 0.076 4.816 4.740 0.000 0.000 0.227 109 N C 0.504 176.053 175.510 0.066 0.000 1.151 109 N CA 0.016 53.081 53.050 0.025 0.000 0.865 109 N CB 0.509 39.004 38.487 0.014 0.000 1.066 109 N HN 0.135 nan 8.380 nan 0.000 0.515 110 L N 1.247 122.508 121.223 0.062 0.000 2.353 110 L HA -0.164 4.176 4.340 0.000 0.000 0.220 110 L C 1.927 178.857 176.870 0.100 0.000 1.133 110 L CA 0.787 55.683 54.840 0.093 0.000 0.798 110 L CB -0.299 41.777 42.059 0.028 0.000 0.922 110 L HN 0.222 nan 8.230 nan 0.000 0.445 111 N N -0.803 117.937 118.700 0.066 0.000 2.519 111 N HA -0.153 4.588 4.740 0.000 0.000 0.186 111 N C 1.193 176.747 175.510 0.072 0.000 1.062 111 N CA 1.615 54.698 53.050 0.056 0.000 0.910 111 N CB -0.631 37.877 38.487 0.036 0.000 0.958 111 N HN 0.407 nan 8.380 nan 0.000 0.445 112 T N -5.842 108.772 114.554 0.100 0.000 3.144 112 T HA 0.101 4.451 4.350 0.000 0.000 0.290 112 T C -0.027 174.760 174.700 0.145 0.000 0.966 112 T CA -0.783 61.377 62.100 0.100 0.000 0.907 112 T CB -0.976 67.943 68.868 0.085 0.000 1.152 112 T HN 0.148 nan 8.240 nan 0.000 0.532 113 Y N 3.471 123.807 120.300 0.061 0.000 2.802 113 Y HA 0.305 4.856 4.550 0.000 0.000 0.333 113 Y C 0.095 176.065 175.900 0.116 0.000 1.244 113 Y CA -0.159 57.997 58.100 0.093 0.000 1.558 113 Y CB 0.242 38.711 38.460 0.014 0.000 1.233 113 Y HN 0.177 nan 8.280 nan 0.000 0.547 114 N N 5.738 124.313 118.700 -0.208 0.000 2.417 114 N HA 0.151 4.892 4.740 0.000 0.000 0.274 114 N C -0.026 175.246 175.510 -0.397 0.000 0.987 114 N CA -0.444 52.428 53.050 -0.297 0.000 0.912 114 N CB 1.305 39.431 38.487 -0.600 0.000 1.177 114 N HN 0.750 nan 8.380 nan 0.000 0.490 115 K N 1.748 122.052 120.400 -0.160 0.000 2.504 115 K HA 0.034 4.354 4.320 0.000 0.000 0.195 115 K C 0.678 177.204 176.600 -0.123 0.000 1.036 115 K CA 0.646 56.902 56.287 -0.051 0.000 0.984 115 K CB 0.411 32.958 32.500 0.079 0.000 0.788 115 K HN 0.357 nan 8.250 nan 0.000 0.488 116 K N -0.220 120.034 120.400 -0.242 0.000 2.426 116 K HA 0.004 4.324 4.320 0.000 0.000 0.193 116 K C 0.786 177.338 176.600 -0.081 0.000 1.028 116 K CA 0.737 56.928 56.287 -0.161 0.000 1.047 116 K CB 0.285 32.653 32.500 -0.220 0.000 0.821 116 K HN 0.187 nan 8.250 nan 0.000 0.513 117 Y N 0.574 120.634 120.300 -0.399 0.000 2.444 117 Y HA 0.129 4.679 4.550 0.001 0.000 0.249 117 Y C 1.973 177.318 175.900 -0.925 0.000 1.134 117 Y CA -0.448 57.225 58.100 -0.711 0.000 1.261 117 Y CB -0.330 37.440 38.460 -1.150 0.000 1.143 117 Y HN -0.082 nan 8.280 nan 0.000 0.523 118 T N -0.403 113.824 114.554 -0.545 0.000 2.737 118 T HA -0.218 4.133 4.350 0.000 0.000 0.269 118 T C -0.137 174.050 174.700 -0.856 0.000 1.040 118 T CA 1.681 63.415 62.100 -0.610 0.000 1.142 118 T CB -0.484 67.964 68.868 -0.700 0.000 0.861 118 T HN 0.172 nan 8.240 nan 0.000 0.456 119 Y N -0.050 120.209 120.300 -0.068 0.000 2.376 119 Y HA 0.516 5.066 4.550 0.000 0.000 0.326 119 Y C -0.807 175.051 175.900 -0.070 0.000 0.970 119 Y CA -1.595 56.467 58.100 -0.064 0.000 1.248 119 Y CB 0.709 39.125 38.460 -0.073 0.000 1.117 119 Y HN 0.053 nan 8.280 nan 0.000 0.476 120 Y N 5.092 125.279 120.300 -0.189 0.000 2.331 120 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 120 Y C -2.754 172.897 175.900 -0.414 0.000 0.960 120 Y CA -3.460 54.442 58.100 -0.330 0.000 1.130 120 Y CB 1.855 40.124 38.460 -0.319 0.000 1.164 120 Y HN 0.401 nan 8.280 nan 0.000 0.458 121 P HA 0.068 nan 4.420 nan 0.000 0.262 121 P C -0.719 176.143 177.300 -0.730 0.000 1.199 121 P CA 0.484 63.009 63.100 -0.959 0.000 0.763 121 P CB 0.438 31.041 31.700 -1.828 0.000 0.790 125 W N 2.324 123.216 121.300 -0.681 0.000 3.003 125 W HA 0.390 5.050 4.660 0.000 0.000 0.257 125 W C 0.358 176.724 176.519 -0.255 0.000 1.308 125 W CA -0.693 56.278 57.345 -0.623 0.000 1.529 125 W CB -0.608 28.338 29.460 -0.856 0.000 1.115 125 W HN 0.028 nan 8.180 nan 0.000 0.659 126 c N 2.697 121.329 118.600 0.054 0.000 2.252 126 c HA 0.254 4.825 4.570 0.000 0.000 0.342 126 c C 1.408 175.511 174.090 0.021 0.000 1.110 126 c CA -0.802 55.552 56.329 0.042 0.000 1.581 126 c CB -0.383 42.096 42.510 -0.051 0.000 2.087 126 c HN 0.084 nan 8.230 nan 0.000 0.500 127 K N 1.571 121.988 120.400 0.029 0.000 2.358 127 K HA 0.146 4.466 4.320 0.000 0.000 0.200 127 K C 1.218 177.838 176.600 0.034 0.000 1.030 127 K CA -0.006 56.300 56.287 0.032 0.000 1.097 127 K CB 0.328 32.843 32.500 0.025 0.000 0.862 127 K HN 0.802 nan 8.250 nan 0.000 0.534 128 G N 1.609 110.431 108.800 0.038 0.000 2.732 128 G HA2 -0.034 3.927 3.960 0.000 0.000 0.244 128 G HA3 -0.034 3.927 3.960 0.000 0.000 0.244 128 G C -0.606 174.331 174.900 0.061 0.000 1.226 128 G CA -0.276 44.856 45.100 0.053 0.000 0.860 128 G HN 0.111 nan 8.290 nan 0.000 0.583 129 D N -0.754 119.683 120.400 0.062 0.000 2.372 129 D HA 0.188 4.828 4.640 0.000 0.000 0.243 129 D C 0.758 177.107 176.300 0.083 0.000 1.121 129 D CA -0.084 53.952 54.000 0.061 0.000 0.898 129 D CB 1.112 41.940 40.800 0.047 0.000 1.202 129 D HN 0.289 nan 8.370 nan 0.000 0.428 130 I N 2.461 123.076 120.570 0.076 0.000 2.943 130 I HA -0.136 4.034 4.170 0.000 0.000 0.296 130 I C 0.922 177.095 176.117 0.093 0.000 1.220 130 I CA 0.475 61.830 61.300 0.091 0.000 1.409 130 I CB 0.004 38.045 38.000 0.069 0.000 1.374 130 I HN 0.241 nan 8.210 nan 0.000 0.545 131 E N 7.182 127.461 120.200 0.133 0.000 2.452 131 E HA -0.003 4.347 4.350 0.000 0.000 0.261 131 E C -0.104 176.518 176.600 0.038 0.000 0.987 131 E CA 0.282 56.733 56.400 0.084 0.000 0.926 131 E CB 0.675 30.415 29.700 0.068 0.000 0.934 131 E HN 0.391 nan 8.360 nan 0.000 0.452 132 K N 3.281 123.688 120.400 0.012 0.000 2.367 132 K HA 0.213 4.533 4.320 0.000 0.000 0.263 132 K C -0.411 176.177 176.600 -0.020 0.000 1.000 132 K CA -0.604 55.684 56.287 0.002 0.000 0.891 132 K CB 0.526 33.029 32.500 0.006 0.000 1.117 132 K HN 0.497 nan 8.250 nan 0.000 0.443 133 C N 0.000 119.285 119.300 -0.025 0.000 2.653 133 C HA 0.000 4.460 4.460 0.000 0.000 0.325 133 C CA 0.000 58.993 59.018 -0.042 0.000 1.963 133 C CB 0.000 27.717 27.740 -0.038 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568