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 3bhb_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.106 176.000 0.177 0.000 1.003 2 Q CA 0.000 55.899 55.803 0.160 0.000 1.022 2 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 3 R N 0.572 121.227 120.500 0.258 0.000 2.494 3 R HA 0.586 4.929 4.340 0.006 0.000 0.305 3 R C 0.017 176.455 176.300 0.230 0.000 0.959 3 R CA -0.618 55.612 56.100 0.217 0.000 0.864 3 R CB 2.142 32.570 30.300 0.214 0.000 1.159 3 R HN 0.233 nan 8.270 nan 0.000 0.446 4 T N 4.215 118.860 114.554 0.152 0.000 2.897 4 T HA 0.260 4.614 4.350 0.006 0.000 0.294 4 T C -2.112 172.616 174.700 0.047 0.000 1.004 4 T CA -1.660 60.497 62.100 0.096 0.000 1.106 4 T CB 0.689 69.607 68.868 0.083 0.000 0.949 4 T HN 0.353 nan 8.240 nan 0.000 0.520 5 P HA 0.238 nan 4.420 nan 0.000 0.276 5 P C -0.887 176.414 177.300 0.003 0.000 1.230 5 P CA -0.385 62.696 63.100 -0.032 0.000 0.776 5 P CB 0.612 32.126 31.700 -0.309 0.000 0.888 6 K N 3.310 123.739 120.400 0.049 0.000 2.205 6 K HA 0.478 4.801 4.320 0.006 0.000 0.279 6 K C 0.067 176.680 176.600 0.021 0.000 1.027 6 K CA -0.469 55.840 56.287 0.037 0.000 0.932 6 K CB 0.628 33.155 32.500 0.045 0.000 1.032 6 K HN 0.454 nan 8.250 nan 0.000 0.466 7 I N 2.218 122.812 120.570 0.040 0.000 2.545 7 I HA 0.223 4.397 4.170 0.006 0.000 0.292 7 I C -0.516 175.681 176.117 0.133 0.000 1.040 7 I CA -0.695 60.644 61.300 0.065 0.000 1.068 7 I CB 1.977 39.996 38.000 0.033 0.000 1.251 7 I HN 0.383 nan 8.210 nan 0.000 0.424 8 Q N 5.035 124.973 119.800 0.229 0.000 2.274 8 Q HA 0.552 4.896 4.340 0.006 0.000 0.268 8 Q C -1.530 174.743 176.000 0.455 0.000 1.015 8 Q CA -0.742 55.250 55.803 0.316 0.000 0.775 8 Q CB 3.412 32.335 28.738 0.308 0.000 1.256 8 Q HN 0.429 nan 8.270 nan 0.000 0.442 9 V N 3.864 124.022 119.914 0.405 0.000 2.384 9 V HA 0.608 4.731 4.120 0.006 0.000 0.287 9 V C -0.896 175.525 176.094 0.545 0.000 1.020 9 V CA -0.650 61.857 62.300 0.345 0.000 0.850 9 V CB 0.099 32.078 31.823 0.261 0.000 0.987 9 V HN 0.720 nan 8.190 nan 0.000 0.436 10 Y N 1.490 121.890 120.300 0.165 0.000 2.725 10 Y HA 0.790 5.345 4.550 0.008 0.000 0.333 10 Y C -0.430 175.476 175.900 0.010 0.000 1.242 10 Y CA -1.459 56.782 58.100 0.235 0.000 1.059 10 Y CB 0.988 39.566 38.460 0.197 0.000 1.306 10 Y HN 0.320 nan 8.280 nan 0.000 0.454 11 S N 0.749 116.602 115.700 0.256 0.000 2.654 11 S HA 0.425 4.899 4.470 0.006 0.000 0.283 11 S C 0.877 175.563 174.600 0.144 0.000 1.180 11 S CA -0.797 57.474 58.200 0.120 0.000 1.021 11 S CB 1.669 65.084 63.200 0.358 0.000 1.018 11 S HN 0.782 nan 8.310 nan 0.000 0.532 12 R N 0.580 121.088 120.500 0.013 0.000 2.062 12 R HA 0.028 4.371 4.340 0.006 0.000 0.226 12 R C -0.174 176.003 176.300 -0.205 0.000 1.125 12 R CA 1.207 57.202 56.100 -0.174 0.000 0.966 12 R CB -0.033 30.010 30.300 -0.428 0.000 0.861 12 R HN 0.735 nan 8.270 nan 0.000 0.433 13 H N -0.793 118.390 119.070 0.188 0.000 2.676 13 H HA 0.368 4.928 4.556 0.006 0.000 0.352 13 H C -2.389 173.035 175.328 0.160 0.000 1.193 13 H CA -2.595 53.541 56.048 0.147 0.000 1.243 13 H CB 1.279 31.119 29.762 0.130 0.000 1.751 13 H HN 0.017 nan 8.280 nan 0.000 0.567 14 P HA 0.040 nan 4.420 nan 0.000 0.263 14 P C -0.919 176.500 177.300 0.197 0.000 1.195 14 P CA 0.050 63.267 63.100 0.195 0.000 0.762 14 P CB 0.358 32.138 31.700 0.133 0.000 0.799 15 A N 4.103 127.068 122.820 0.243 0.000 2.476 15 A HA 0.125 4.449 4.320 0.006 0.000 0.275 15 A C 0.170 177.841 177.584 0.146 0.000 1.133 15 A CA 0.270 52.462 52.037 0.258 0.000 0.797 15 A CB -0.438 18.846 19.000 0.474 0.000 1.081 15 A HN 0.526 nan 8.150 nan 0.000 0.510 16 E N 2.534 122.782 120.200 0.080 0.000 2.224 16 E HA 0.195 4.548 4.350 0.006 0.000 0.265 16 E C -0.965 175.640 176.600 0.008 0.000 0.878 16 E CA -1.069 55.354 56.400 0.040 0.000 0.759 16 E CB 1.266 30.978 29.700 0.021 0.000 1.164 16 E HN 0.683 nan 8.360 nan 0.000 0.414 17 N N 1.419 120.132 118.700 0.021 0.000 2.440 17 N HA 0.086 4.830 4.740 0.006 0.000 0.265 17 N C 0.897 176.398 175.510 -0.014 0.000 1.239 17 N CA 1.177 54.234 53.050 0.012 0.000 0.909 17 N CB 1.040 39.544 38.487 0.030 0.000 1.066 17 N HN 0.915 nan 8.380 nan 0.000 0.474 18 G N 1.326 110.104 108.800 -0.036 0.000 2.157 18 G HA2 -0.270 3.693 3.960 0.006 0.000 0.248 18 G HA3 -0.270 3.693 3.960 0.006 0.000 0.248 18 G C -0.029 174.829 174.900 -0.070 0.000 0.979 18 G CA -0.024 45.050 45.100 -0.044 0.000 0.650 18 G HN 0.536 nan 8.290 nan 0.000 0.529 19 K N 0.528 120.869 120.400 -0.099 0.000 2.270 19 K HA 0.578 4.901 4.320 0.006 0.000 0.255 19 K C -0.001 176.487 176.600 -0.188 0.000 0.936 19 K CA -0.416 55.804 56.287 -0.111 0.000 0.809 19 K CB 1.887 34.341 32.500 -0.076 0.000 1.131 19 K HN 0.114 nan 8.250 nan 0.000 0.427 20 S N 2.130 117.723 115.700 -0.177 0.000 2.533 20 S HA 0.084 4.557 4.470 0.006 0.000 0.282 20 S C -0.220 174.242 174.600 -0.231 0.000 1.304 20 S CA -0.044 58.009 58.200 -0.245 0.000 1.063 20 S CB 0.032 63.112 63.200 -0.200 0.000 0.881 20 S HN 0.612 nan 8.310 nan 0.000 0.493 21 N N 2.192 120.684 118.700 -0.346 0.000 3.479 21 N HA 0.556 5.299 4.740 0.006 0.000 0.336 21 N C -1.981 173.408 175.510 -0.202 0.000 1.623 21 N CA -0.606 52.385 53.050 -0.098 0.000 0.759 21 N CB 0.858 39.278 38.487 -0.111 0.000 2.016 21 N HN 0.532 nan 8.380 nan 0.000 0.637 22 F N 0.931 121.027 119.950 0.243 0.000 2.562 22 F HA 0.437 4.967 4.527 0.006 0.000 0.319 22 F C -0.339 175.411 175.800 -0.084 0.000 1.154 22 F CA -0.713 57.366 58.000 0.132 0.000 0.931 22 F CB 1.600 40.592 39.000 -0.013 0.000 1.198 22 F HN 0.182 nan 8.300 nan 0.000 0.444 23 L N 5.199 126.237 121.223 -0.308 0.000 2.265 23 L HA 0.506 4.849 4.340 0.006 0.000 0.288 23 L C -0.710 175.905 176.870 -0.425 0.000 1.058 23 L CA -0.021 54.321 54.840 -0.831 0.000 0.809 23 L CB 0.115 41.273 42.059 -1.503 0.000 1.179 23 L HN 0.462 nan 8.230 nan 0.000 0.429 24 N N 3.624 122.017 118.700 -0.512 0.000 2.370 24 N HA 0.436 5.179 4.740 0.006 0.000 0.303 24 N C -1.430 173.874 175.510 -0.344 0.000 1.103 24 N CA -0.356 52.424 53.050 -0.449 0.000 0.848 24 N CB 1.932 39.865 38.487 -0.923 0.000 1.235 24 N HN 0.592 nan 8.380 nan 0.000 0.496 25 c N 3.110 121.685 118.600 -0.043 0.000 2.478 25 c HA 0.355 4.929 4.570 0.006 0.000 0.334 25 c C -1.134 173.144 174.090 0.314 0.000 1.106 25 c CA -0.746 55.649 56.329 0.110 0.000 1.363 25 c CB -1.278 41.263 42.510 0.051 0.000 1.941 25 c HN 0.668 nan 8.230 nan 0.000 0.436 26 Y N 6.723 127.185 120.300 0.270 0.000 2.404 26 Y HA 0.563 5.115 4.550 0.003 0.000 0.344 26 Y C 0.012 176.078 175.900 0.277 0.000 0.970 26 Y CA -0.559 57.737 58.100 0.327 0.000 1.180 26 Y CB 1.068 39.773 38.460 0.409 0.000 1.138 26 Y HN 0.643 nan 8.280 nan 0.000 0.510 27 V N 3.758 123.673 119.914 0.002 0.000 2.435 27 V HA 0.933 5.056 4.120 0.006 0.000 0.290 27 V C -0.423 175.667 176.094 -0.006 0.000 1.030 27 V CA -0.251 62.034 62.300 -0.025 0.000 0.881 27 V CB 0.812 32.604 31.823 -0.051 0.000 0.983 27 V HN 0.827 nan 8.190 nan 0.000 0.445 28 S N 1.693 117.417 115.700 0.041 0.000 2.625 28 S HA 0.835 5.308 4.470 0.006 0.000 0.271 28 S C 0.562 175.282 174.600 0.200 0.000 1.161 28 S CA -0.080 58.164 58.200 0.072 0.000 0.820 28 S CB 1.155 64.200 63.200 -0.259 0.000 1.137 28 S HN 2.615 nan 8.310 nan 0.000 0.470 29 G N 0.407 109.265 108.800 0.097 0.000 2.198 29 G HA2 -0.171 3.792 3.960 0.006 0.000 0.260 29 G HA3 -0.171 3.792 3.960 0.006 0.000 0.260 29 G C -0.284 174.720 174.900 0.173 0.000 1.025 29 G CA 0.640 45.799 45.100 0.099 0.000 0.769 29 G HN 1.667 nan 8.290 nan 0.000 0.507 30 F N -1.189 118.810 119.950 0.082 0.000 2.523 30 F HA 0.921 5.450 4.527 0.004 0.000 0.329 30 F C -0.020 175.948 175.800 0.279 0.000 1.061 30 F CA -2.029 56.012 58.000 0.068 0.000 0.967 30 F CB 1.617 40.488 39.000 -0.214 0.000 1.218 30 F HN 0.177 nan 8.300 nan 0.000 0.480 31 H N 1.477 120.840 119.070 0.488 0.000 3.137 31 H HA 0.300 4.858 4.556 0.005 0.000 0.336 31 H C -3.008 172.613 175.328 0.489 0.000 1.055 31 H CA -1.353 54.983 56.048 0.480 0.000 1.349 31 H CB 2.977 32.881 29.762 0.236 0.000 1.939 31 H HN 0.521 nan 8.280 nan 0.000 0.487 32 P HA 0.017 nan 4.420 nan 0.000 0.275 32 P C 0.811 178.252 177.300 0.236 0.000 1.270 32 P CA -0.045 63.211 63.100 0.260 0.000 0.791 32 P CB 0.955 32.756 31.700 0.168 0.000 1.089 33 S N -1.665 113.919 115.700 -0.193 0.000 2.383 33 S HA -0.086 4.387 4.470 0.006 0.000 0.227 33 S C 0.607 175.185 174.600 -0.037 0.000 1.026 33 S CA 0.619 58.536 58.200 -0.471 0.000 0.981 33 S CB -1.023 61.555 63.200 -1.036 0.000 0.818 33 S HN 0.375 nan 8.310 nan 0.000 0.472 34 D N 1.867 122.252 120.400 -0.026 0.000 2.451 34 D HA 0.367 5.011 4.640 0.006 0.000 0.254 34 D C -0.416 175.909 176.300 0.042 0.000 1.204 34 D CA 0.654 54.645 54.000 -0.015 0.000 0.896 34 D CB 0.514 41.286 40.800 -0.046 0.000 1.136 34 D HN 0.454 nan 8.370 nan 0.000 0.499 35 I N 1.046 121.609 120.570 -0.011 0.000 2.918 35 I HA 0.198 4.372 4.170 0.006 0.000 0.301 35 I C -1.344 174.701 176.117 -0.119 0.000 1.312 35 I CA -0.739 60.516 61.300 -0.075 0.000 1.007 35 I CB 2.500 40.291 38.000 -0.348 0.000 1.281 35 I HN 0.107 nan 8.210 nan 0.000 0.440 36 E N 5.608 125.715 120.200 -0.156 0.000 2.191 36 E HA 0.644 4.997 4.350 0.006 0.000 0.263 36 E C -1.972 174.455 176.600 -0.288 0.000 0.881 36 E CA -0.616 55.681 56.400 -0.172 0.000 0.757 36 E CB 2.026 31.660 29.700 -0.110 0.000 1.147 36 E HN 0.402 nan 8.360 nan 0.000 0.414 37 V N 4.491 124.137 119.914 -0.446 0.000 2.577 37 V HA 0.409 4.532 4.120 0.006 0.000 0.303 37 V C -0.837 174.989 176.094 -0.446 0.000 1.042 37 V CA -0.910 61.025 62.300 -0.609 0.000 0.872 37 V CB 2.021 33.100 31.823 -1.239 0.000 0.998 37 V HN 0.708 nan 8.190 nan 0.000 0.423 38 D N 3.693 123.937 120.400 -0.260 0.000 2.738 38 D HA 0.594 5.237 4.640 0.006 0.000 0.237 38 D C -0.849 175.391 176.300 -0.100 0.000 1.123 38 D CA -0.323 53.596 54.000 -0.135 0.000 0.856 38 D CB 3.001 43.750 40.800 -0.085 0.000 1.552 38 D HN 0.309 nan 8.370 nan 0.000 0.480 39 L N 1.914 123.103 121.223 -0.056 0.000 2.295 39 L HA 0.482 4.825 4.340 0.006 0.000 0.285 39 L C -0.317 176.550 176.870 -0.004 0.000 1.035 39 L CA -0.666 54.153 54.840 -0.035 0.000 0.806 39 L CB 1.097 43.129 42.059 -0.046 0.000 1.214 39 L HN 0.121 nan 8.230 nan 0.000 0.426 40 L N 3.692 124.924 121.223 0.016 0.000 2.334 40 L HA 0.555 4.898 4.340 0.006 0.000 0.276 40 L C -0.289 176.574 176.870 -0.011 0.000 1.014 40 L CA -0.687 54.156 54.840 0.005 0.000 0.815 40 L CB 1.846 43.898 42.059 -0.011 0.000 1.268 40 L HN 0.498 nan 8.230 nan 0.000 0.428 41 K N 3.193 123.539 120.400 -0.090 0.000 2.507 41 K HA 0.268 4.592 4.320 0.006 0.000 0.253 41 K C -0.452 176.013 176.600 -0.225 0.000 0.969 41 K CA -0.427 55.676 56.287 -0.306 0.000 0.908 41 K CB 0.507 32.906 32.500 -0.168 0.000 1.127 41 K HN 0.684 nan 8.250 nan 0.000 0.437 42 N N 3.201 121.750 118.700 -0.251 0.000 2.735 42 N HA -0.219 4.524 4.740 0.006 0.000 0.248 42 N C 0.512 175.977 175.510 -0.075 0.000 1.083 42 N CA 1.428 54.397 53.050 -0.135 0.000 0.703 42 N CB -1.134 37.284 38.487 -0.114 0.000 1.005 42 N HN 1.102 nan 8.380 nan 0.000 0.550 43 G N -0.947 107.815 108.800 -0.064 0.000 2.217 43 G HA2 -0.294 3.669 3.960 0.006 0.000 0.246 43 G HA3 -0.294 3.669 3.960 0.006 0.000 0.246 43 G C -0.210 174.671 174.900 -0.032 0.000 0.990 43 G CA 0.490 45.568 45.100 -0.037 0.000 0.627 43 G HN 0.521 nan 8.290 nan 0.000 0.522 44 E N 0.533 120.710 120.200 -0.039 0.000 2.204 44 E HA 0.452 4.805 4.350 0.006 0.000 0.276 44 E C 0.401 176.989 176.600 -0.021 0.000 0.974 44 E CA -0.915 55.469 56.400 -0.027 0.000 0.815 44 E CB 1.466 31.151 29.700 -0.024 0.000 1.119 44 E HN 0.302 nan 8.360 nan 0.000 0.393 45 R N 2.766 123.257 120.500 -0.015 0.000 2.522 45 R HA 0.082 4.425 4.340 0.006 0.000 0.284 45 R C -0.380 175.921 176.300 0.000 0.000 1.032 45 R CA 0.083 56.176 56.100 -0.010 0.000 1.049 45 R CB 0.270 30.562 30.300 -0.012 0.000 0.956 45 R HN 0.476 nan 8.270 nan 0.000 0.422 46 I N 4.914 125.489 120.570 0.007 0.000 2.312 46 I HA 0.020 4.193 4.170 0.006 0.000 0.291 46 I C 1.295 177.419 176.117 0.012 0.000 1.031 46 I CA -0.302 61.009 61.300 0.018 0.000 1.293 46 I CB 1.668 39.687 38.000 0.032 0.000 1.403 46 I HN 0.676 nan 8.210 nan 0.000 0.484 47 E N 4.859 125.066 120.200 0.012 0.000 2.072 47 E HA -0.131 4.222 4.350 0.006 0.000 0.191 47 E C 0.301 176.905 176.600 0.006 0.000 0.985 47 E CA 1.218 57.624 56.400 0.009 0.000 0.801 47 E CB 0.031 29.736 29.700 0.008 0.000 0.750 47 E HN 0.511 nan 8.360 nan 0.000 0.452 48 K N 1.417 121.820 120.400 0.005 0.000 2.180 48 K HA 0.269 4.592 4.320 0.006 0.000 0.250 48 K C -0.912 175.673 176.600 -0.024 0.000 1.135 48 K CA -0.134 56.149 56.287 -0.007 0.000 1.037 48 K CB 1.010 33.512 32.500 0.003 0.000 1.624 48 K HN -0.184 nan 8.250 nan 0.000 0.382 49 V N 2.269 122.161 119.914 -0.037 0.000 2.531 49 V HA 0.239 4.363 4.120 0.006 0.000 0.301 49 V C -0.165 175.842 176.094 -0.145 0.000 1.034 49 V CA -0.920 61.337 62.300 -0.071 0.000 0.865 49 V CB 1.745 33.584 31.823 0.026 0.000 0.995 49 V HN 0.572 nan 8.190 nan 0.000 0.424 50 E N 2.721 122.676 120.200 -0.408 0.000 2.243 50 E HA 0.757 5.110 4.350 0.006 0.000 0.260 50 E C -1.182 174.990 176.600 -0.713 0.000 0.985 50 E CA -0.794 55.269 56.400 -0.562 0.000 0.858 50 E CB 2.035 31.359 29.700 -0.627 0.000 1.210 50 E HN 0.967 nan 8.360 nan 0.000 0.411 51 H N -2.496 116.259 119.070 -0.525 0.000 3.008 51 H HA 0.463 5.022 4.556 0.006 0.000 0.354 51 H C -0.864 174.391 175.328 -0.121 0.000 1.252 51 H CA -1.098 54.661 56.048 -0.481 0.000 1.117 51 H CB 0.786 29.917 29.762 -1.052 0.000 1.857 51 H HN 0.421 nan 8.280 nan 0.000 0.547 52 S N 0.401 116.209 115.700 0.180 0.000 2.624 52 S HA 0.189 4.662 4.470 0.006 0.000 0.263 52 S C -0.363 174.344 174.600 0.178 0.000 1.287 52 S CA -0.799 57.507 58.200 0.177 0.000 0.990 52 S CB 0.494 63.815 63.200 0.202 0.000 0.950 52 S HN 0.660 nan 8.310 nan 0.000 0.561 53 D N 0.861 121.323 120.400 0.104 0.000 2.345 53 D HA 0.214 4.857 4.640 0.006 0.000 0.247 53 D C 0.047 176.370 176.300 0.039 0.000 1.108 53 D CA -0.371 53.675 54.000 0.077 0.000 0.894 53 D CB 0.662 41.483 40.800 0.036 0.000 1.203 53 D HN 0.484 nan 8.370 nan 0.000 0.430 54 L N 1.986 123.226 121.223 0.028 0.000 2.559 54 L HA 0.061 4.404 4.340 0.006 0.000 0.274 54 L C 0.176 177.017 176.870 -0.048 0.000 1.205 54 L CA 1.103 55.937 54.840 -0.011 0.000 0.907 54 L CB 0.165 42.216 42.059 -0.014 0.000 1.153 54 L HN 0.261 nan 8.230 nan 0.000 0.490 55 S N 3.609 119.183 115.700 -0.211 0.000 2.638 55 S HA 0.848 5.321 4.470 0.006 0.000 0.274 55 S C -1.142 173.198 174.600 -0.433 0.000 1.157 55 S CA -0.577 57.375 58.200 -0.414 0.000 0.826 55 S CB 0.895 63.730 63.200 -0.607 0.000 1.139 55 S HN 0.475 nan 8.310 nan 0.000 0.474 56 F N -0.306 119.463 119.950 -0.302 0.000 2.613 56 F HA 0.852 5.381 4.527 0.002 0.000 0.314 56 F C 0.031 175.859 175.800 0.046 0.000 1.075 56 F CA -0.912 56.968 58.000 -0.200 0.000 0.945 56 F CB 0.852 39.653 39.000 -0.332 0.000 1.310 56 F HN 0.389 nan 8.300 nan 0.000 0.467 57 S N 0.490 116.370 115.700 0.300 0.000 2.671 57 S HA 0.266 4.739 4.470 0.006 0.000 0.272 57 S C 0.868 175.461 174.600 -0.011 0.000 1.174 57 S CA -0.739 57.556 58.200 0.159 0.000 1.004 57 S CB 1.079 64.347 63.200 0.114 0.000 1.077 57 S HN 0.661 nan 8.310 nan 0.000 0.553 58 K N 1.646 121.977 120.400 -0.114 0.000 2.103 58 K HA -0.111 4.213 4.320 0.006 0.000 0.207 58 K C 1.075 177.411 176.600 -0.441 0.000 1.048 58 K CA 1.539 57.666 56.287 -0.267 0.000 0.930 58 K CB -0.353 32.043 32.500 -0.172 0.000 0.716 58 K HN 0.630 nan 8.250 nan 0.000 0.444 59 D N -1.565 118.684 120.400 -0.251 0.000 2.319 59 D HA -0.095 4.549 4.640 0.006 0.000 0.230 59 D C -0.296 175.965 176.300 -0.066 0.000 1.094 59 D CA -0.249 53.644 54.000 -0.178 0.000 0.856 59 D CB -0.550 40.226 40.800 -0.040 0.000 0.915 59 D HN 0.439 nan 8.370 nan 0.000 0.517 60 W N 0.056 121.317 121.300 -0.066 0.000 2.062 60 W HA -0.294 4.369 4.660 0.005 0.000 0.257 60 W C 0.392 176.684 176.519 -0.379 0.000 1.024 60 W CA 0.507 57.700 57.345 -0.255 0.000 0.471 60 W CB -2.504 26.759 29.460 -0.329 0.000 2.039 60 W HN 0.200 nan 8.180 nan 0.000 1.321 61 S N 0.798 116.472 115.700 -0.043 0.000 2.576 61 S HA 0.566 5.039 4.470 0.006 0.000 0.276 61 S C -0.151 174.263 174.600 -0.310 0.000 1.339 61 S CA -0.610 57.507 58.200 -0.137 0.000 1.039 61 S CB 0.750 63.950 63.200 -0.000 0.000 0.902 61 S HN 0.073 nan 8.310 nan 0.000 0.516 62 F N 1.567 121.287 119.950 -0.383 0.000 2.370 62 F HA 0.554 5.087 4.527 0.009 0.000 0.324 62 F C 0.234 175.617 175.800 -0.696 0.000 1.116 62 F CA -0.701 56.913 58.000 -0.645 0.000 1.123 62 F CB 0.669 39.064 39.000 -1.008 0.000 1.238 62 F HN 0.754 nan 8.300 nan 0.000 0.536 63 Y N -0.361 119.865 120.300 -0.124 0.000 2.504 63 Y HA 0.832 5.385 4.550 0.006 0.000 0.344 63 Y C -2.007 174.032 175.900 0.231 0.000 1.023 63 Y CA -1.776 56.342 58.100 0.031 0.000 1.020 63 Y CB 1.119 39.619 38.460 0.066 0.000 1.282 63 Y HN 0.495 nan 8.280 nan 0.000 0.454 64 L N 3.967 125.492 121.223 0.503 0.000 2.466 64 L HA 0.545 4.888 4.340 0.006 0.000 0.258 64 L C -1.715 175.486 176.870 0.550 0.000 0.973 64 L CA -1.089 54.022 54.840 0.451 0.000 0.826 64 L CB 2.684 44.984 42.059 0.402 0.000 1.372 64 L HN 0.758 nan 8.230 nan 0.000 0.409 65 L N 2.127 123.629 121.223 0.464 0.000 2.325 65 L HA 0.555 4.898 4.340 0.006 0.000 0.281 65 L C -1.478 175.606 176.870 0.356 0.000 1.004 65 L CA 0.038 55.175 54.840 0.495 0.000 0.823 65 L CB 1.018 43.317 42.059 0.400 0.000 1.236 65 L HN 0.267 nan 8.230 nan 0.000 0.415 66 Y N 5.443 125.904 120.300 0.268 0.000 2.360 66 Y HA 0.633 5.185 4.550 0.004 0.000 0.337 66 Y C -0.608 175.375 175.900 0.138 0.000 1.039 66 Y CA -0.246 57.937 58.100 0.138 0.000 1.109 66 Y CB 1.456 39.943 38.460 0.044 0.000 1.201 66 Y HN 0.591 nan 8.280 nan 0.000 0.458 67 Y N -0.811 119.554 120.300 0.108 0.000 2.597 67 Y HA 0.806 5.359 4.550 0.005 0.000 0.340 67 Y C -0.931 174.998 175.900 0.047 0.000 1.097 67 Y CA -1.337 56.776 58.100 0.022 0.000 1.037 67 Y CB 1.831 40.287 38.460 -0.006 0.000 1.305 67 Y HN 0.517 nan 8.280 nan 0.000 0.463 68 T N 0.636 115.277 114.554 0.144 0.000 2.889 68 T HA 0.275 4.629 4.350 0.006 0.000 0.315 68 T C -1.871 172.913 174.700 0.140 0.000 1.291 68 T CA -0.675 61.482 62.100 0.096 0.000 1.028 68 T CB 1.754 70.612 68.868 -0.018 0.000 1.235 68 T HN 0.884 nan 8.240 nan 0.000 0.491 69 E N 2.536 122.788 120.200 0.086 0.000 2.289 69 E HA 0.549 4.902 4.350 0.006 0.000 0.278 69 E C -0.924 175.678 176.600 0.003 0.000 1.032 69 E CA -0.532 55.777 56.400 -0.152 0.000 0.854 69 E CB 0.437 29.988 29.700 -0.247 0.000 1.046 69 E HN 0.437 nan 8.360 nan 0.000 0.409 70 F N 0.527 120.273 119.950 -0.339 0.000 2.715 70 F HA 0.575 5.106 4.527 0.006 0.000 0.318 70 F C -1.359 174.300 175.800 -0.236 0.000 1.141 70 F CA -1.306 56.537 58.000 -0.262 0.000 0.950 70 F CB 1.414 40.184 39.000 -0.383 0.000 1.374 70 F HN 0.085 nan 8.300 nan 0.000 0.477 71 T N 3.570 117.846 114.554 -0.463 0.000 2.963 71 T HA 0.410 4.764 4.350 0.006 0.000 0.328 71 T C -2.901 171.542 174.700 -0.428 0.000 1.048 71 T CA -1.011 60.795 62.100 -0.489 0.000 1.033 71 T CB 1.110 69.859 68.868 -0.198 0.000 1.010 71 T HN 0.474 nan 8.240 nan 0.000 0.469 72 P HA 0.239 nan 4.420 nan 0.000 0.268 72 P C -0.184 177.147 177.300 0.052 0.000 1.205 72 P CA -0.100 62.918 63.100 -0.137 0.000 0.771 72 P CB 0.715 32.389 31.700 -0.043 0.000 0.858 73 T N -2.090 112.581 114.554 0.196 0.000 2.907 73 T HA 0.235 4.588 4.350 0.006 0.000 0.290 73 T C 1.026 175.820 174.700 0.157 0.000 1.066 73 T CA -0.727 61.454 62.100 0.135 0.000 1.012 73 T CB 1.871 70.810 68.868 0.119 0.000 1.184 73 T HN 0.438 nan 8.240 nan 0.000 0.522 74 E N 0.416 120.676 120.200 0.099 0.000 2.077 74 E HA -0.160 4.193 4.350 0.006 0.000 0.193 74 E C 1.591 178.241 176.600 0.082 0.000 0.989 74 E CA 1.204 57.651 56.400 0.078 0.000 0.800 74 E CB 0.006 29.734 29.700 0.047 0.000 0.746 74 E HN 0.644 nan 8.360 nan 0.000 0.452 75 K N 0.280 120.729 120.400 0.081 0.000 2.166 75 K HA 0.019 4.343 4.320 0.006 0.000 0.201 75 K C 0.256 176.903 176.600 0.079 0.000 1.052 75 K CA 0.261 56.587 56.287 0.065 0.000 0.969 75 K CB 0.164 32.689 32.500 0.043 0.000 0.761 75 K HN 0.062 nan 8.250 nan 0.000 0.459 76 D N 2.774 123.243 120.400 0.116 0.000 2.458 76 D HA 0.010 4.653 4.640 0.006 0.000 0.243 76 D C -0.350 176.029 176.300 0.131 0.000 1.146 76 D CA 0.721 54.768 54.000 0.078 0.000 0.877 76 D CB 0.725 41.595 40.800 0.117 0.000 1.176 76 D HN 0.103 nan 8.370 nan 0.000 0.461 77 E N 1.534 121.708 120.200 -0.042 0.000 2.171 77 E HA 0.323 4.677 4.350 0.006 0.000 0.271 77 E C -0.792 175.735 176.600 -0.121 0.000 0.916 77 E CA -0.637 55.797 56.400 0.057 0.000 0.774 77 E CB 1.316 31.038 29.700 0.036 0.000 1.128 77 E HN 0.347 nan 8.360 nan 0.000 0.403 78 Y N 0.663 121.140 120.300 0.295 0.000 2.509 78 Y HA 0.716 5.269 4.550 0.005 0.000 0.341 78 Y C 0.170 176.180 175.900 0.183 0.000 1.038 78 Y CA -0.713 57.501 58.100 0.189 0.000 1.089 78 Y CB 2.203 40.715 38.460 0.087 0.000 1.241 78 Y HN 0.592 nan 8.280 nan 0.000 0.468 79 A N 0.404 123.357 122.820 0.221 0.000 2.599 79 A HA 0.667 4.990 4.320 0.006 0.000 0.290 79 A C -1.955 175.671 177.584 0.070 0.000 1.101 79 A CA -0.737 51.389 52.037 0.147 0.000 0.674 79 A CB 1.148 20.205 19.000 0.094 0.000 1.277 79 A HN 0.823 nan 8.150 nan 0.000 0.419 80 c N 0.758 119.386 118.600 0.047 0.000 2.340 80 c HA 0.794 5.368 4.570 0.006 0.000 0.323 80 c C 0.009 174.081 174.090 -0.029 0.000 1.260 80 c CA -0.472 55.853 56.329 -0.008 0.000 1.464 80 c CB 0.142 42.648 42.510 -0.006 0.000 2.156 80 c HN 0.877 nan 8.230 nan 0.000 0.476 81 R N 4.851 125.314 120.500 -0.062 0.000 2.229 81 R HA 0.723 5.066 4.340 0.006 0.000 0.332 81 R C -1.416 174.813 176.300 -0.118 0.000 0.989 81 R CA -0.233 55.825 56.100 -0.069 0.000 0.842 81 R CB 0.946 31.211 30.300 -0.058 0.000 1.119 81 R HN 0.669 nan 8.270 nan 0.000 0.456 82 V N 4.566 124.414 119.914 -0.110 0.000 2.540 82 V HA 0.395 4.519 4.120 0.006 0.000 0.302 82 V C -0.615 175.414 176.094 -0.108 0.000 1.035 82 V CA -0.968 61.241 62.300 -0.152 0.000 0.873 82 V CB 1.794 33.515 31.823 -0.170 0.000 0.992 82 V HN 0.737 nan 8.190 nan 0.000 0.428 83 N N 2.366 120.998 118.700 -0.113 0.000 2.258 83 N HA 0.520 5.263 4.740 0.006 0.000 0.299 83 N C -1.342 174.159 175.510 -0.015 0.000 1.047 83 N CA -0.421 52.595 53.050 -0.058 0.000 0.814 83 N CB 1.822 40.274 38.487 -0.058 0.000 1.413 83 N HN 0.929 nan 8.380 nan 0.000 0.478 84 H N 1.514 120.516 119.070 -0.113 0.000 3.008 84 H HA 0.218 4.778 4.556 0.007 0.000 0.354 84 H C 0.052 175.351 175.328 -0.049 0.000 1.252 84 H CA -0.558 55.428 56.048 -0.103 0.000 1.117 84 H CB 2.009 31.695 29.762 -0.125 0.000 1.857 84 H HN 0.252 nan 8.280 nan 0.000 0.547 85 V N 2.360 121.998 119.914 -0.460 0.000 2.594 85 V HA -0.204 3.919 4.120 0.006 0.000 0.253 85 V C 2.077 178.108 176.094 -0.106 0.000 1.069 85 V CA 2.898 65.038 62.300 -0.267 0.000 1.082 85 V CB -0.635 31.005 31.823 -0.305 0.000 0.680 85 V HN 0.914 nan 8.190 nan 0.000 0.469 86 T N -1.877 112.677 114.554 0.000 0.000 3.085 86 T HA 0.131 4.485 4.350 0.006 0.000 0.263 86 T C 0.585 175.335 174.700 0.084 0.000 1.127 86 T CA 0.343 62.513 62.100 0.117 0.000 1.103 86 T CB -0.383 68.645 68.868 0.267 0.000 0.921 86 T HN 0.379 nan 8.240 nan 0.000 0.510 87 L N 2.215 123.479 121.223 0.067 0.000 2.307 87 L HA 0.438 4.782 4.340 0.006 0.000 0.284 87 L C 1.481 178.358 176.870 0.012 0.000 1.023 87 L CA -0.708 54.155 54.840 0.039 0.000 0.810 87 L CB 1.848 43.929 42.059 0.037 0.000 1.231 87 L HN 0.138 nan 8.230 nan 0.000 0.423 88 S N 1.344 117.049 115.700 0.009 0.000 2.461 88 S HA -0.021 4.452 4.470 0.006 0.000 0.228 88 S C 0.424 175.022 174.600 -0.004 0.000 1.005 88 S CA 0.021 58.221 58.200 0.000 0.000 0.942 88 S CB -0.081 63.121 63.200 0.003 0.000 0.776 88 S HN 0.737 nan 8.310 nan 0.000 0.514 89 Q N 0.020 119.818 119.800 -0.002 0.000 2.379 89 Q HA 0.626 4.970 4.340 0.006 0.000 0.278 89 Q C -3.495 172.500 176.000 -0.010 0.000 1.068 89 Q CA -2.610 53.189 55.803 -0.007 0.000 0.816 89 Q CB 0.935 29.671 28.738 -0.004 0.000 1.387 89 Q HN -0.059 nan 8.270 nan 0.000 0.413 90 P HA 0.037 nan 4.420 nan 0.000 0.267 90 P C -1.176 176.112 177.300 -0.020 0.000 1.209 90 P CA -0.017 63.068 63.100 -0.025 0.000 0.763 90 P CB 0.479 32.161 31.700 -0.031 0.000 0.816 91 K N 4.453 124.838 120.400 -0.025 0.000 2.267 91 K HA 0.320 4.643 4.320 0.006 0.000 0.282 91 K C -0.539 176.050 176.600 -0.018 0.000 1.078 91 K CA -0.332 55.945 56.287 -0.016 0.000 0.903 91 K CB 0.023 32.514 32.500 -0.015 0.000 1.111 91 K HN 0.425 nan 8.250 nan 0.000 0.475 92 I N 4.825 125.392 120.570 -0.005 0.000 2.336 92 I HA 0.204 4.378 4.170 0.006 0.000 0.292 92 I C -0.635 175.496 176.117 0.023 0.000 0.991 92 I CA -1.069 60.233 61.300 0.004 0.000 1.227 92 I CB 1.770 39.774 38.000 0.006 0.000 1.366 92 I HN 0.243 nan 8.210 nan 0.000 0.466 93 V N 6.699 126.636 119.914 0.038 0.000 2.407 93 V HA 0.288 4.412 4.120 0.006 0.000 0.291 93 V C 0.032 176.187 176.094 0.102 0.000 1.018 93 V CA -0.959 61.380 62.300 0.066 0.000 0.842 93 V CB 1.524 33.392 31.823 0.075 0.000 0.996 93 V HN 0.640 nan 8.190 nan 0.000 0.426 94 K N 3.247 123.710 120.400 0.106 0.000 2.270 94 K HA 0.189 4.512 4.320 0.006 0.000 0.276 94 K C -0.534 176.196 176.600 0.216 0.000 1.023 94 K CA -0.344 56.031 56.287 0.145 0.000 0.955 94 K CB 1.025 33.583 32.500 0.097 0.000 0.975 94 K HN 0.681 nan 8.250 nan 0.000 0.471 95 W N 4.121 125.477 121.300 0.093 0.000 2.304 95 W HA 0.087 4.750 4.660 0.004 0.000 0.313 95 W C -0.572 176.016 176.519 0.116 0.000 1.323 95 W CA -0.197 57.213 57.345 0.109 0.000 1.223 95 W CB 0.509 30.040 29.460 0.118 0.000 1.237 95 W HN 0.424 nan 8.180 nan 0.000 0.535 96 D N 5.124 125.309 120.400 -0.359 0.000 2.391 96 D HA 0.249 4.892 4.640 0.006 0.000 0.245 96 D C 1.019 176.916 176.300 -0.671 0.000 1.069 96 D CA -0.423 53.305 54.000 -0.453 0.000 0.831 96 D CB 1.448 42.159 40.800 -0.149 0.000 1.204 96 D HN 0.589 nan 8.370 nan 0.000 0.503 97 R N 1.914 121.951 120.500 -0.770 0.000 2.148 97 R HA -0.047 4.297 4.340 0.006 0.000 0.227 97 R C 0.262 176.501 176.300 -0.102 0.000 1.103 97 R CA 0.796 56.625 56.100 -0.452 0.000 0.983 97 R CB 0.313 30.400 30.300 -0.355 0.000 0.874 97 R HN 0.414 nan 8.270 nan 0.000 0.451 98 D N -0.276 120.059 120.400 -0.108 0.000 2.339 98 D HA 0.130 4.774 4.640 0.006 0.000 0.217 98 D C 0.668 176.970 176.300 0.003 0.000 1.050 98 D CA 0.615 54.597 54.000 -0.030 0.000 0.856 98 D CB 0.424 41.201 40.800 -0.040 0.000 0.922 98 D HN 0.171 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.611 119.600 0.019 0.000 2.572 99 M HA 0.000 4.483 4.480 0.006 0.000 0.227 99 M CA 0.000 55.331 55.300 0.051 0.000 0.988 99 M CB 0.000 32.621 32.600 0.036 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411