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 1hr0_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 5.703 125.626 119.914 0.015 0.000 2.720 2 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 2 V C -0.425 175.653 176.094 -0.028 0.000 1.071 2 V CA 1.138 63.427 62.300 -0.018 0.000 1.199 2 V CB 0.585 32.403 31.823 -0.009 0.000 0.900 2 V HN 0.955 nan 8.190 nan 0.000 0.494 3 K N 5.853 126.215 120.400 -0.063 0.000 2.409 3 K HA 0.664 4.984 4.320 -0.000 0.000 0.252 3 K C -1.280 175.267 176.600 -0.087 0.000 1.036 3 K CA -0.935 55.323 56.287 -0.047 0.000 0.871 3 K CB 2.318 34.804 32.500 -0.022 0.000 1.374 3 K HN 0.564 nan 8.250 nan 0.000 0.459 4 I N 2.755 123.298 120.570 -0.046 0.000 2.466 4 I HA 0.326 4.496 4.170 -0.000 0.000 0.279 4 I C -0.176 175.929 176.117 -0.019 0.000 1.033 4 I CA -0.517 60.752 61.300 -0.052 0.000 1.123 4 I CB 1.059 39.051 38.000 -0.015 0.000 1.237 4 I HN 0.596 nan 8.210 nan 0.000 0.460 5 R N 4.638 125.126 120.500 -0.021 0.000 2.962 5 R HA 0.737 5.077 4.340 -0.000 0.000 0.256 5 R C -1.803 174.518 176.300 0.035 0.000 1.199 5 R CA -0.942 55.164 56.100 0.010 0.000 1.012 5 R CB 1.146 31.455 30.300 0.016 0.000 1.289 5 R HN 0.173 nan 8.270 nan 0.000 0.462 6 L N 0.656 121.930 121.223 0.085 0.000 2.343 6 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 6 L C -0.419 176.570 176.870 0.198 0.000 1.056 6 L CA -0.353 54.603 54.840 0.194 0.000 0.804 6 L CB 1.658 43.873 42.059 0.261 0.000 1.203 6 L HN 0.859 nan 8.230 nan 0.000 0.440 7 A N 2.861 125.808 122.820 0.211 0.000 2.319 7 A HA 0.592 4.912 4.320 -0.000 0.000 0.310 7 A C -0.318 177.259 177.584 -0.010 0.000 1.152 7 A CA -0.751 51.328 52.037 0.071 0.000 0.783 7 A CB 0.761 19.807 19.000 0.077 0.000 1.184 7 A HN 0.537 nan 8.150 nan 0.000 0.474 8 R N 2.100 122.471 120.500 -0.215 0.000 2.404 8 R HA 0.216 4.556 4.340 -0.000 0.000 0.315 8 R C -0.975 175.026 176.300 -0.498 0.000 1.032 8 R CA 0.430 56.286 56.100 -0.407 0.000 0.992 8 R CB -0.155 29.946 30.300 -0.331 0.000 0.959 8 R HN 0.761 nan 8.270 nan 0.000 0.428 9 F N 0.690 120.521 119.950 -0.197 0.000 2.798 9 F HA 0.197 4.724 4.527 -0.000 0.000 0.328 9 F C 1.738 177.484 175.800 -0.090 0.000 1.098 9 F CA -0.011 57.931 58.000 -0.095 0.000 1.172 9 F CB 0.511 39.488 39.000 -0.038 0.000 1.072 9 F HN 0.672 nan 8.300 nan 0.000 0.555 10 G N 0.667 109.477 108.800 0.016 0.000 2.529 10 G HA2 0.215 4.175 3.960 -0.000 0.000 0.167 10 G HA3 0.215 4.175 3.960 -0.000 0.000 0.167 10 G C 0.093 175.001 174.900 0.013 0.000 1.615 10 G CA 1.118 46.259 45.100 0.068 0.000 0.885 10 G HN 0.479 nan 8.290 nan 0.000 0.394 11 S N -3.098 112.595 115.700 -0.012 0.000 2.727 11 S HA 0.213 4.683 4.470 -0.000 0.000 0.275 11 S C -0.858 173.717 174.600 -0.041 0.000 0.995 11 S CA -0.353 57.830 58.200 -0.029 0.000 0.893 11 S CB 0.777 63.969 63.200 -0.013 0.000 1.135 11 S HN 0.691 nan 8.310 nan 0.000 0.460 12 K N 0.845 121.198 120.400 -0.077 0.000 2.504 12 K HA -0.041 4.279 4.320 -0.000 0.000 0.278 12 K C 0.059 176.611 176.600 -0.079 0.000 1.025 12 K CA 0.870 57.057 56.287 -0.167 0.000 1.093 12 K CB -0.256 32.118 32.500 -0.210 0.000 0.873 12 K HN 0.770 nan 8.250 nan 0.000 0.483 13 H N 0.294 119.364 119.070 -0.000 0.000 3.141 13 H HA -0.228 4.328 4.556 -0.000 0.000 0.260 13 H C -0.588 174.749 175.328 0.014 0.000 1.132 13 H CA 1.403 57.454 56.048 0.005 0.000 1.171 13 H CB -1.264 28.500 29.762 0.003 0.000 1.274 13 H HN 0.648 nan 8.280 nan 0.000 0.329 14 N N 0.311 119.076 118.700 0.109 0.000 2.687 14 N HA 0.158 4.898 4.740 -0.000 0.000 0.275 14 N C -2.873 172.726 175.510 0.148 0.000 1.789 14 N CA -1.234 51.893 53.050 0.127 0.000 0.806 14 N CB 1.026 39.588 38.487 0.125 0.000 1.256 14 N HN -0.024 nan 8.380 nan 0.000 0.500 15 P HA 0.151 nan 4.420 nan 0.000 0.271 15 P C -1.034 176.205 177.300 -0.101 0.000 1.216 15 P CA 0.263 63.320 63.100 -0.073 0.000 0.776 15 P CB 0.822 32.498 31.700 -0.039 0.000 0.881 16 H N 1.198 120.128 119.070 -0.232 0.000 3.240 16 H HA 0.351 4.907 4.556 -0.000 0.000 0.326 16 H C -0.567 174.717 175.328 -0.074 0.000 1.015 16 H CA -0.148 55.868 56.048 -0.052 0.000 1.504 16 H CB 0.220 29.989 29.762 0.010 0.000 1.754 16 H HN 0.272 nan 8.280 nan 0.000 0.505 17 Y N 1.124 121.502 120.300 0.131 0.000 2.326 17 Y HA 0.517 5.067 4.550 -0.000 0.000 0.324 17 Y C 0.672 176.734 175.900 0.269 0.000 1.291 17 Y CA -0.666 57.556 58.100 0.203 0.000 1.348 17 Y CB 1.004 39.561 38.460 0.161 0.000 1.294 17 Y HN 0.304 nan 8.280 nan 0.000 0.525 18 R N 1.871 122.609 120.500 0.396 0.000 2.435 18 R HA 0.422 4.762 4.340 -0.000 0.000 0.308 18 R C -1.288 175.088 176.300 0.126 0.000 0.975 18 R CA -0.550 55.688 56.100 0.230 0.000 0.867 18 R CB 1.104 31.466 30.300 0.103 0.000 1.171 18 R HN 0.644 nan 8.270 nan 0.000 0.470 19 I N 4.189 124.825 120.570 0.111 0.000 2.576 19 I HA 0.016 4.186 4.170 -0.000 0.000 0.288 19 I C 0.169 176.253 176.117 -0.056 0.000 1.126 19 I CA 0.292 61.613 61.300 0.035 0.000 1.362 19 I CB 0.305 38.314 38.000 0.015 0.000 1.419 19 I HN 0.181 nan 8.210 nan 0.000 0.533 20 V N 7.444 127.294 119.914 -0.105 0.000 3.046 20 V HA 0.447 4.567 4.120 -0.000 0.000 0.316 20 V C -0.175 175.820 176.094 -0.164 0.000 1.104 20 V CA -0.695 61.484 62.300 -0.201 0.000 1.006 20 V CB 2.916 34.521 31.823 -0.364 0.000 1.058 20 V HN 0.308 nan 8.190 nan 0.000 0.440 21 V N 2.173 121.960 119.914 -0.211 0.000 2.350 21 V HA 0.669 4.789 4.120 -0.000 0.000 0.285 21 V C -0.125 175.810 176.094 -0.266 0.000 1.014 21 V CA -0.067 61.996 62.300 -0.395 0.000 0.831 21 V CB 1.473 32.701 31.823 -0.993 0.000 1.000 21 V HN 0.989 nan 8.190 nan 0.000 0.433 22 T N 2.767 117.216 114.554 -0.175 0.000 2.868 22 T HA 0.282 4.632 4.350 -0.000 0.000 0.306 22 T C -1.083 173.577 174.700 -0.067 0.000 1.224 22 T CA -0.576 61.482 62.100 -0.069 0.000 1.012 22 T CB 1.799 70.689 68.868 0.036 0.000 1.221 22 T HN 0.778 nan 8.240 nan 0.000 0.499 23 D N 1.638 122.019 120.400 -0.032 0.000 2.449 23 D HA 0.157 4.797 4.640 -0.000 0.000 0.236 23 D C 1.360 177.656 176.300 -0.007 0.000 1.149 23 D CA 0.430 54.421 54.000 -0.014 0.000 0.878 23 D CB 1.418 42.221 40.800 0.005 0.000 1.198 23 D HN 0.686 nan 8.370 nan 0.000 0.446 24 A N 4.512 127.331 122.820 -0.003 0.000 2.070 24 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 24 A C 2.013 179.601 177.584 0.006 0.000 1.159 24 A CA 1.056 53.093 52.037 0.001 0.000 0.656 24 A CB -0.156 18.846 19.000 0.003 0.000 0.800 24 A HN 0.688 nan 8.150 nan 0.000 0.453 25 R N -0.779 119.726 120.500 0.008 0.000 2.310 25 R HA 0.137 4.477 4.340 -0.000 0.000 0.202 25 R C 0.514 176.821 176.300 0.010 0.000 0.933 25 R CA -0.108 55.998 56.100 0.009 0.000 1.054 25 R CB 0.110 30.416 30.300 0.009 0.000 0.985 25 R HN 0.350 nan 8.270 nan 0.000 0.489 26 R N 1.775 122.284 120.500 0.014 0.000 2.560 26 R HA 0.138 4.478 4.340 -0.000 0.000 0.270 26 R C -0.043 176.267 176.300 0.016 0.000 1.074 26 R CA -0.329 55.782 56.100 0.018 0.000 1.140 26 R CB 0.707 31.026 30.300 0.031 0.000 1.073 26 R HN -0.006 nan 8.270 nan 0.000 0.527 27 K N 1.889 122.295 120.400 0.011 0.000 2.559 27 K HA -0.159 4.161 4.320 -0.000 0.000 0.279 27 K C 1.333 177.935 176.600 0.002 0.000 0.967 27 K CA 0.458 56.745 56.287 0.000 0.000 1.000 27 K CB 0.353 32.849 32.500 -0.008 0.000 0.890 27 K HN 0.623 nan 8.250 nan 0.000 0.501 28 R N 0.834 121.328 120.500 -0.009 0.000 2.193 28 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 28 R C -0.190 176.091 176.300 -0.032 0.000 1.110 28 R CA 1.625 57.721 56.100 -0.007 0.000 0.988 28 R CB 0.022 30.321 30.300 -0.002 0.000 0.871 28 R HN 0.495 nan 8.270 nan 0.000 0.458 29 D N 0.386 120.745 120.400 -0.068 0.000 2.501 29 D HA 0.212 4.852 4.640 -0.000 0.000 0.226 29 D C 0.281 176.565 176.300 -0.026 0.000 1.198 29 D CA 0.146 54.061 54.000 -0.142 0.000 0.830 29 D CB 0.955 41.590 40.800 -0.277 0.000 1.014 29 D HN 0.410 nan 8.370 nan 0.000 0.496 30 G N 0.079 108.903 108.800 0.040 0.000 2.510 30 G HA2 0.160 4.120 3.960 -0.000 0.000 0.280 30 G HA3 0.160 4.120 3.960 -0.000 0.000 0.280 30 G C -0.097 174.884 174.900 0.134 0.000 1.386 30 G CA -0.740 44.398 45.100 0.064 0.000 1.047 30 G HN 0.055 nan 8.290 nan 0.000 0.527 31 K N 0.280 120.720 120.400 0.067 0.000 2.419 31 K HA 0.109 4.429 4.320 -0.000 0.000 0.282 31 K C -0.668 175.970 176.600 0.064 0.000 1.056 31 K CA -0.086 56.207 56.287 0.011 0.000 1.035 31 K CB -0.178 32.304 32.500 -0.029 0.000 0.921 31 K HN 0.461 nan 8.250 nan 0.000 0.472 32 Y N 2.162 122.486 120.300 0.038 0.000 2.453 32 Y HA 0.330 4.880 4.550 -0.000 0.000 0.326 32 Y C 0.841 176.735 175.900 -0.011 0.000 1.186 32 Y CA -1.219 56.885 58.100 0.007 0.000 1.200 32 Y CB 0.462 38.937 38.460 0.025 0.000 1.247 32 Y HN 0.390 nan 8.280 nan 0.000 0.482 33 I N 0.250 120.884 120.570 0.106 0.000 2.439 33 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 33 I C 0.455 176.636 176.117 0.107 0.000 1.139 33 I CA 1.462 62.778 61.300 0.026 0.000 1.438 33 I CB 0.059 37.985 38.000 -0.124 0.000 1.085 33 I HN 0.805 nan 8.210 nan 0.000 0.427 34 E N 0.279 120.620 120.200 0.235 0.000 2.472 34 E HA 0.156 4.506 4.350 -0.000 0.000 0.290 34 E C -1.128 175.670 176.600 0.330 0.000 1.059 34 E CA -0.654 55.928 56.400 0.304 0.000 0.861 34 E CB 1.144 31.011 29.700 0.279 0.000 1.213 34 E HN -0.058 nan 8.360 nan 0.000 0.425 35 K N 3.355 123.976 120.400 0.367 0.000 2.098 35 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 35 K C 0.687 177.352 176.600 0.109 0.000 0.999 35 K CA 0.024 56.383 56.287 0.119 0.000 0.924 35 K CB 0.566 33.173 32.500 0.179 0.000 1.028 35 K HN 0.541 nan 8.250 nan 0.000 0.466 36 I N -1.610 118.990 120.570 0.050 0.000 4.481 36 I HA 0.435 4.605 4.170 -0.000 0.000 0.353 36 I C 0.095 176.220 176.117 0.013 0.000 1.296 36 I CA -0.627 60.712 61.300 0.066 0.000 1.228 36 I CB 1.136 39.186 38.000 0.083 0.000 1.725 36 I HN 0.670 nan 8.210 nan 0.000 0.608 37 G N 1.067 109.877 108.800 0.016 0.000 2.316 37 G HA2 0.467 4.426 3.960 -0.000 0.000 0.296 37 G HA3 0.467 4.426 3.960 -0.000 0.000 0.296 37 G C -2.020 172.929 174.900 0.081 0.000 1.399 37 G CA -0.334 44.732 45.100 -0.056 0.000 0.833 37 G HN 0.324 nan 8.290 nan 0.000 0.565 38 Y N -1.913 118.433 120.300 0.077 0.000 2.644 38 Y HA 0.883 5.433 4.550 -0.000 0.000 0.338 38 Y C -1.405 174.651 175.900 0.261 0.000 1.119 38 Y CA -2.161 56.030 58.100 0.151 0.000 1.060 38 Y CB 2.033 40.567 38.460 0.124 0.000 1.294 38 Y HN 1.071 nan 8.280 nan 0.000 0.472 39 Y N 1.388 121.917 120.300 0.381 0.000 2.348 39 Y HA 0.372 4.922 4.550 -0.000 0.000 0.321 39 Y C -1.997 174.093 175.900 0.317 0.000 1.163 39 Y CA -2.164 56.112 58.100 0.294 0.000 1.070 39 Y CB 1.784 40.348 38.460 0.174 0.000 1.250 39 Y HN 0.838 nan 8.280 nan 0.000 0.425 40 D N 8.814 129.368 120.400 0.257 0.000 2.518 40 D HA 0.411 5.051 4.640 -0.000 0.000 0.230 40 D C -2.062 174.102 176.300 -0.227 0.000 1.138 40 D CA -2.568 51.349 54.000 -0.138 0.000 0.964 40 D CB 1.421 42.260 40.800 0.065 0.000 1.011 40 D HN 0.330 nan 8.370 nan 0.000 0.517 41 P HA -0.189 nan 4.420 nan 0.000 0.219 41 P C 0.558 177.756 177.300 -0.170 0.000 1.149 41 P CA 1.257 64.071 63.100 -0.476 0.000 0.835 41 P CB 0.167 31.659 31.700 -0.346 0.000 0.778 42 R N -1.544 118.833 120.500 -0.205 0.000 2.393 42 R HA 0.160 4.500 4.340 -0.000 0.000 0.244 42 R C -0.003 176.113 176.300 -0.307 0.000 0.920 42 R CA -0.313 55.664 56.100 -0.205 0.000 1.076 42 R CB -0.068 30.152 30.300 -0.134 0.000 1.119 42 R HN -0.005 nan 8.270 nan 0.000 0.524 43 K N 1.029 121.187 120.400 -0.403 0.000 3.777 43 K HA -0.164 4.156 4.320 -0.000 0.000 0.276 43 K C 0.544 176.968 176.600 -0.294 0.000 0.877 43 K CA 1.273 57.158 56.287 -0.669 0.000 0.724 43 K CB -1.974 29.574 32.500 -1.586 0.000 1.589 43 K HN 0.421 nan 8.250 nan 0.000 0.444 44 T N -2.733 111.773 114.554 -0.080 0.000 3.188 44 T HA 0.151 4.501 4.350 -0.000 0.000 0.250 44 T C 0.379 175.111 174.700 0.053 0.000 1.077 44 T CA 0.294 62.386 62.100 -0.014 0.000 0.967 44 T CB -0.138 68.748 68.868 0.031 0.000 1.006 44 T HN 0.526 nan 8.240 nan 0.000 0.552 45 T N -1.771 112.844 114.554 0.102 0.000 3.012 45 T HA 0.457 4.807 4.350 -0.000 0.000 0.330 45 T C -2.478 172.376 174.700 0.258 0.000 1.321 45 T CA -1.295 60.900 62.100 0.158 0.000 1.067 45 T CB 1.986 70.962 68.868 0.180 0.000 1.235 45 T HN -0.261 nan 8.240 nan 0.000 0.479 46 P HA -0.201 nan 4.420 nan 0.000 0.219 46 P C 0.280 177.803 177.300 0.372 0.000 1.161 46 P CA 1.494 64.751 63.100 0.262 0.000 0.909 46 P CB -0.206 31.590 31.700 0.159 0.000 0.793 47 D N 0.077 120.648 120.400 0.286 0.000 2.380 47 D HA 0.035 4.675 4.640 -0.000 0.000 0.230 47 D C 0.026 176.553 176.300 0.379 0.000 1.154 47 D CA -0.852 53.289 54.000 0.235 0.000 0.859 47 D CB -0.359 40.559 40.800 0.197 0.000 1.045 47 D HN 0.306 nan 8.370 nan 0.000 0.495 48 W N 4.835 126.238 121.300 0.171 0.000 1.658 48 W HA 0.527 5.187 4.660 -0.000 0.000 0.325 48 W C -1.434 175.231 176.519 0.244 0.000 0.833 48 W CA -1.098 56.382 57.345 0.225 0.000 2.665 48 W CB -0.737 28.828 29.460 0.175 0.000 1.615 48 W HN 0.242 nan 8.180 nan 0.000 0.589 49 L N 1.914 123.110 121.223 -0.045 0.000 4.338 49 L HA 0.357 4.697 4.340 -0.000 0.000 0.261 49 L C -1.653 174.962 176.870 -0.426 0.000 1.038 49 L CA -0.501 54.187 54.840 -0.252 0.000 1.142 49 L CB 0.777 42.551 42.059 -0.476 0.000 1.928 49 L HN 0.153 nan 8.230 nan 0.000 0.545 50 K N 3.818 123.843 120.400 -0.624 0.000 2.508 50 K HA 0.952 5.272 4.320 -0.000 0.000 0.260 50 K C -2.040 174.302 176.600 -0.430 0.000 0.949 50 K CA -0.724 55.224 56.287 -0.565 0.000 0.834 50 K CB 2.594 34.618 32.500 -0.793 0.000 1.365 50 K HN 0.448 nan 8.250 nan 0.000 0.437 51 V N 2.589 122.341 119.914 -0.270 0.000 2.653 51 V HA 0.083 4.202 4.120 -0.000 0.000 0.298 51 V C -1.085 174.938 176.094 -0.117 0.000 1.097 51 V CA -0.952 61.239 62.300 -0.182 0.000 0.908 51 V CB 1.570 33.289 31.823 -0.173 0.000 1.024 51 V HN 0.895 nan 8.190 nan 0.000 0.435 52 D N 3.632 123.994 120.400 -0.063 0.000 2.540 52 D HA -0.015 4.625 4.640 -0.000 0.000 0.237 52 D C 1.415 177.701 176.300 -0.023 0.000 1.181 52 D CA 0.686 54.672 54.000 -0.023 0.000 1.119 52 D CB 1.252 42.068 40.800 0.027 0.000 1.119 52 D HN 0.564 nan 8.370 nan 0.000 0.498 53 V N 2.628 122.504 119.914 -0.063 0.000 2.568 53 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 53 V C 1.923 177.990 176.094 -0.046 0.000 1.072 53 V CA 2.091 64.342 62.300 -0.083 0.000 1.084 53 V CB -0.198 31.557 31.823 -0.113 0.000 0.676 53 V HN 0.304 nan 8.190 nan 0.000 0.469 54 E N 1.239 121.424 120.200 -0.025 0.000 2.038 54 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 54 E C 2.328 178.946 176.600 0.030 0.000 1.000 54 E CA 1.954 58.348 56.400 -0.009 0.000 0.803 54 E CB -0.500 29.192 29.700 -0.014 0.000 0.750 54 E HN 0.601 nan 8.360 nan 0.000 0.448 55 R N 0.294 120.830 120.500 0.061 0.000 2.070 55 R HA -0.054 4.286 4.340 -0.000 0.000 0.233 55 R C 2.344 178.787 176.300 0.238 0.000 1.137 55 R CA 1.226 57.420 56.100 0.157 0.000 0.945 55 R CB -1.150 29.267 30.300 0.194 0.000 0.845 55 R HN 0.309 nan 8.270 nan 0.000 0.430 56 A N 1.755 124.666 122.820 0.150 0.000 1.863 56 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 56 A C 2.246 179.881 177.584 0.084 0.000 1.233 56 A CA 2.157 54.263 52.037 0.115 0.000 0.655 56 A CB -0.779 18.194 19.000 -0.045 0.000 0.839 56 A HN 0.327 nan 8.150 nan 0.000 0.454 57 R N -2.126 118.369 120.500 -0.007 0.000 2.178 57 R HA -0.267 4.073 4.340 -0.000 0.000 0.257 57 R C 2.173 178.484 176.300 0.019 0.000 1.163 57 R CA 2.182 58.270 56.100 -0.021 0.000 0.981 57 R CB -0.740 29.541 30.300 -0.031 0.000 0.878 57 R HN 0.804 nan 8.270 nan 0.000 0.454 58 Y N -0.291 119.970 120.300 -0.065 0.000 2.089 58 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 58 Y C 1.982 177.782 175.900 -0.168 0.000 1.139 58 Y CA 1.561 59.564 58.100 -0.161 0.000 1.123 58 Y CB -0.447 37.840 38.460 -0.290 0.000 0.980 58 Y HN 0.049 nan 8.280 nan 0.000 0.493 59 W N 0.812 121.944 121.300 -0.281 0.000 2.335 59 W HA -0.248 4.412 4.660 -0.000 0.000 0.311 59 W C 2.297 178.647 176.519 -0.283 0.000 1.213 59 W CA 1.661 58.785 57.345 -0.369 0.000 1.274 59 W CB -0.560 28.855 29.460 -0.076 0.000 1.148 59 W HN 0.110 nan 8.180 nan 0.000 0.498 60 L N 0.326 121.584 121.223 0.057 0.000 2.127 60 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 60 L C 2.566 179.409 176.870 -0.046 0.000 1.089 60 L CA 1.565 56.427 54.840 0.037 0.000 0.757 60 L CB -1.279 40.816 42.059 0.060 0.000 0.899 60 L HN 0.054 nan 8.230 nan 0.000 0.434 61 S N -0.194 115.415 115.700 -0.152 0.000 2.537 61 S HA -0.052 4.418 4.470 -0.000 0.000 0.240 61 S C 0.907 175.385 174.600 -0.203 0.000 0.981 61 S CA 0.689 58.790 58.200 -0.165 0.000 0.948 61 S CB -0.265 62.827 63.200 -0.181 0.000 0.759 61 S HN 0.259 nan 8.310 nan 0.000 0.531 62 V N -1.743 118.036 119.914 -0.225 0.000 2.719 62 V HA 0.733 4.853 4.120 -0.000 0.000 0.330 62 V C 1.056 177.144 176.094 -0.009 0.000 1.224 62 V CA -0.520 61.693 62.300 -0.145 0.000 1.314 62 V CB -0.599 31.068 31.823 -0.260 0.000 1.416 62 V HN 0.472 nan 8.190 nan 0.000 0.651 63 G N 0.682 109.490 108.800 0.013 0.000 2.179 63 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.260 63 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.260 63 G C 0.526 175.467 174.900 0.068 0.000 0.977 63 G CA 0.228 45.354 45.100 0.043 0.000 0.641 63 G HN 1.753 nan 8.290 nan 0.000 0.533 64 A N -0.417 122.464 122.820 0.102 0.000 2.520 64 A HA 0.584 4.904 4.320 -0.000 0.000 0.245 64 A C 0.381 178.005 177.584 0.067 0.000 1.072 64 A CA 1.028 53.126 52.037 0.101 0.000 0.761 64 A CB 0.462 19.565 19.000 0.172 0.000 1.004 64 A HN 0.666 nan 8.150 nan 0.000 0.499 65 Q N 2.589 122.413 119.800 0.041 0.000 2.339 65 Q HA 0.433 4.773 4.340 -0.000 0.000 0.268 65 Q C -2.644 173.374 176.000 0.031 0.000 1.027 65 Q CA -1.914 53.912 55.803 0.038 0.000 0.759 65 Q CB 2.415 31.168 28.738 0.025 0.000 1.244 65 Q HN 0.563 nan 8.270 nan 0.000 0.464 66 P HA 0.116 nan 4.420 nan 0.000 0.284 66 P C -0.478 176.838 177.300 0.027 0.000 1.253 66 P CA -0.319 62.808 63.100 0.045 0.000 0.800 66 P CB 1.213 32.968 31.700 0.093 0.000 0.961 67 T N 2.203 116.767 114.554 0.017 0.000 2.788 67 T HA -0.043 4.307 4.350 -0.000 0.000 0.333 67 T C 1.342 176.044 174.700 0.003 0.000 1.090 67 T CA 0.328 62.433 62.100 0.008 0.000 1.094 67 T CB -0.027 68.845 68.868 0.007 0.000 0.999 67 T HN 0.426 nan 8.240 nan 0.000 0.549 68 D N 1.267 121.663 120.400 -0.006 0.000 2.097 68 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 68 D C 2.271 178.561 176.300 -0.017 0.000 0.989 68 D CA 1.464 55.455 54.000 -0.016 0.000 0.827 68 D CB -0.389 40.400 40.800 -0.019 0.000 0.966 68 D HN 0.509 nan 8.370 nan 0.000 0.456 69 T N 0.727 115.270 114.554 -0.019 0.000 2.746 69 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 69 T C 1.974 176.650 174.700 -0.040 0.000 1.039 69 T CA 1.517 63.597 62.100 -0.033 0.000 1.142 69 T CB -0.293 68.553 68.868 -0.038 0.000 0.866 69 T HN 0.193 nan 8.240 nan 0.000 0.444 70 A N 1.623 124.433 122.820 -0.018 0.000 1.940 70 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 70 A C 2.275 179.871 177.584 0.020 0.000 1.176 70 A CA 1.947 53.979 52.037 -0.008 0.000 0.631 70 A CB -0.599 18.407 19.000 0.011 0.000 0.814 70 A HN 0.446 nan 8.150 nan 0.000 0.446 71 R N -0.653 119.876 120.500 0.049 0.000 2.092 71 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 71 R C 2.418 178.783 176.300 0.108 0.000 1.119 71 R CA 1.337 57.515 56.100 0.130 0.000 0.970 71 R CB -0.291 30.036 30.300 0.046 0.000 0.864 71 R HN 0.573 nan 8.270 nan 0.000 0.440 72 R N 0.584 121.090 120.500 0.010 0.000 2.096 72 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 72 R C 2.400 178.672 176.300 -0.046 0.000 1.134 72 R CA 2.116 58.202 56.100 -0.023 0.000 0.917 72 R CB -0.546 29.721 30.300 -0.054 0.000 0.832 72 R HN 0.230 nan 8.270 nan 0.000 0.430 73 L N 0.937 122.079 121.223 -0.134 0.000 2.021 73 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 73 L C 2.619 179.401 176.870 -0.145 0.000 1.074 73 L CA 1.431 56.129 54.840 -0.237 0.000 0.760 73 L CB -0.690 41.160 42.059 -0.349 0.000 0.889 73 L HN 0.325 nan 8.230 nan 0.000 0.433 74 L N -0.591 120.597 121.223 -0.059 0.000 1.944 74 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 74 L C 2.849 179.717 176.870 -0.004 0.000 1.075 74 L CA 1.745 56.548 54.840 -0.061 0.000 0.767 74 L CB -0.743 41.300 42.059 -0.025 0.000 0.890 74 L HN 0.319 nan 8.230 nan 0.000 0.434 75 R N 0.182 120.865 120.500 0.304 0.000 2.159 75 R HA -0.300 4.040 4.340 -0.000 0.000 0.249 75 R C 2.216 178.568 176.300 0.086 0.000 1.136 75 R CA 2.266 58.582 56.100 0.359 0.000 0.951 75 R CB -0.462 29.996 30.300 0.263 0.000 0.876 75 R HN 0.403 nan 8.270 nan 0.000 0.440 76 Q N -0.709 119.092 119.800 0.000 0.000 2.585 76 Q HA -0.121 4.219 4.340 -0.000 0.000 0.219 76 Q C -0.455 175.477 176.000 -0.114 0.000 0.984 76 Q CA 1.107 56.868 55.803 -0.071 0.000 0.915 76 Q CB 0.101 28.762 28.738 -0.128 0.000 0.967 76 Q HN 0.469 nan 8.270 nan 0.000 0.530 77 A N -0.792 121.963 122.820 -0.109 0.000 3.176 77 A HA 0.440 4.760 4.320 -0.000 0.000 0.265 77 A C 0.556 178.073 177.584 -0.112 0.000 0.936 77 A CA 0.067 52.023 52.037 -0.135 0.000 1.033 77 A CB 0.055 18.948 19.000 -0.180 0.000 1.158 77 A HN 0.244 nan 8.150 nan 0.000 0.485 78 G N -0.142 108.619 108.800 -0.065 0.000 2.410 78 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.286 78 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.286 78 G C 0.812 175.642 174.900 -0.117 0.000 0.884 78 G CA 0.737 45.809 45.100 -0.046 0.000 1.130 78 G HN 0.906 nan 8.290 nan 0.000 0.492 79 V N -1.045 118.728 119.914 -0.235 0.000 2.591 79 V HA -0.012 4.108 4.120 -0.000 0.000 0.249 79 V C 2.170 177.912 176.094 -0.586 0.000 1.053 79 V CA 2.156 64.152 62.300 -0.508 0.000 1.068 79 V CB -0.440 30.869 31.823 -0.856 0.000 0.689 79 V HN 0.543 nan 8.190 nan 0.000 0.462 80 F N -0.776 119.158 119.950 -0.026 0.000 2.694 80 F HA 0.325 4.852 4.527 -0.000 0.000 0.292 80 F C 1.310 177.098 175.800 -0.019 0.000 1.121 80 F CA -0.676 57.312 58.000 -0.020 0.000 1.352 80 F CB -0.201 38.786 39.000 -0.020 0.000 1.107 80 F HN -0.140 nan 8.300 nan 0.000 0.597 81 R N 3.647 124.236 120.500 0.149 0.000 2.763 81 R HA -0.132 4.208 4.340 -0.000 0.000 0.348 81 R C 0.534 176.863 176.300 0.049 0.000 0.826 81 R CA 0.339 56.486 56.100 0.078 0.000 1.109 81 R CB -0.030 30.293 30.300 0.037 0.000 0.889 81 R HN 0.537 nan 8.270 nan 0.000 0.402 82 Q N 2.733 122.564 119.800 0.051 0.000 2.211 82 Q HA 0.101 4.441 4.340 -0.000 0.000 0.231 82 Q C -0.539 175.472 176.000 0.019 0.000 0.865 82 Q CA -0.646 55.177 55.803 0.034 0.000 0.997 82 Q CB 0.466 29.229 28.738 0.041 0.000 1.101 82 Q HN 0.521 nan 8.270 nan 0.000 0.468 83 E N 0.000 120.209 120.200 0.015 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.405 56.400 0.009 0.000 0.976 83 E CB 0.000 29.703 29.700 0.005 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440