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 3iqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAVVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DSDGDGECDF QEFMAFVAMI TTACHEFF 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 0.000 174.610 174.600 0.016 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 E N 0.372 120.580 120.200 0.014 0.000 2.118 2 E HA -0.097 4.282 4.350 0.049 0.000 0.195 2 E C 1.613 178.224 176.600 0.018 0.000 0.992 2 E CA 1.885 58.295 56.400 0.017 0.000 0.804 2 E CB -0.314 29.395 29.700 0.014 0.000 0.741 2 E HN 0.603 nan 8.360 nan 0.000 0.458 3 L N 0.931 122.162 121.223 0.013 0.000 2.046 3 L HA -0.106 4.263 4.340 0.049 0.000 0.208 3 L C 1.856 178.739 176.870 0.021 0.000 1.077 3 L CA 1.999 56.847 54.840 0.012 0.000 0.747 3 L CB -0.582 41.479 42.059 0.004 0.000 0.896 3 L HN 0.148 nan 8.230 nan 0.000 0.432 4 E N -0.590 119.623 120.200 0.022 0.000 2.077 4 E HA -0.232 4.148 4.350 0.049 0.000 0.193 4 E C 2.127 178.750 176.600 0.038 0.000 0.989 4 E CA 1.319 57.736 56.400 0.028 0.000 0.800 4 E CB -0.108 29.606 29.700 0.024 0.000 0.746 4 E HN 0.477 nan 8.360 nan 0.000 0.452 5 K N 0.380 120.802 120.400 0.036 0.000 2.147 5 K HA -0.099 4.250 4.320 0.049 0.000 0.205 5 K C 2.153 178.786 176.600 0.056 0.000 1.049 5 K CA 0.964 57.278 56.287 0.044 0.000 0.936 5 K CB -0.072 32.451 32.500 0.038 0.000 0.722 5 K HN 0.058 nan 8.250 nan 0.000 0.446 6 A N 0.997 123.847 122.820 0.050 0.000 1.873 6 A HA -0.106 4.243 4.320 0.049 0.000 0.215 6 A C 2.355 179.985 177.584 0.077 0.000 1.186 6 A CA 1.236 53.308 52.037 0.058 0.000 0.616 6 A CB -0.607 18.416 19.000 0.037 0.000 0.823 6 A HN 0.052 nan 8.150 nan 0.000 0.442 7 V N -0.245 119.710 119.914 0.069 0.000 2.287 7 V HA -0.246 3.903 4.120 0.049 0.000 0.248 7 V C 2.574 178.737 176.094 0.114 0.000 1.053 7 V CA 2.070 64.424 62.300 0.090 0.000 1.027 7 V CB -0.807 31.057 31.823 0.068 0.000 0.646 7 V HN 0.369 nan 8.190 nan 0.000 0.447 8 V N 0.230 120.200 119.914 0.092 0.000 2.407 8 V HA -0.250 3.899 4.120 0.049 0.000 0.248 8 V C 2.677 178.846 176.094 0.126 0.000 1.055 8 V CA 1.967 64.325 62.300 0.097 0.000 1.049 8 V CB -1.083 30.784 31.823 0.073 0.000 0.662 8 V HN 0.569 nan 8.190 nan 0.000 0.455 9 A N -0.321 122.575 122.820 0.126 0.000 1.933 9 A HA -0.128 4.222 4.320 0.049 0.000 0.218 9 A C 2.201 179.912 177.584 0.213 0.000 1.175 9 A CA 1.613 53.739 52.037 0.149 0.000 0.628 9 A CB -0.467 18.609 19.000 0.127 0.000 0.814 9 A HN 0.511 nan 8.150 nan 0.000 0.444 10 L N -0.673 120.694 121.223 0.240 0.000 2.056 10 L HA -0.159 4.210 4.340 0.049 0.000 0.207 10 L C 2.440 179.589 176.870 0.465 0.000 1.078 10 L CA 1.160 56.227 54.840 0.378 0.000 0.749 10 L CB -0.510 41.742 42.059 0.321 0.000 0.901 10 L HN 0.372 nan 8.230 nan 0.000 0.433 11 I N 0.007 120.770 120.570 0.323 0.000 2.202 11 I HA -0.303 3.896 4.170 0.049 0.000 0.242 11 I C 2.232 178.466 176.117 0.195 0.000 1.091 11 I CA 1.679 63.086 61.300 0.179 0.000 1.368 11 I CB -0.331 37.711 38.000 0.070 0.000 1.058 11 I HN 0.291 nan 8.210 nan 0.000 0.410 12 D N 0.469 120.995 120.400 0.211 0.000 2.097 12 D HA -0.190 4.479 4.640 0.049 0.000 0.195 12 D C 2.205 178.634 176.300 0.215 0.000 0.989 12 D CA 1.169 55.291 54.000 0.203 0.000 0.827 12 D CB 0.050 40.943 40.800 0.154 0.000 0.966 12 D HN 0.087 nan 8.370 nan 0.000 0.456 13 V N -0.475 119.584 119.914 0.241 0.000 2.358 13 V HA -0.117 4.033 4.120 0.049 0.000 0.246 13 V C 1.982 178.200 176.094 0.207 0.000 1.047 13 V CA 1.758 64.217 62.300 0.265 0.000 1.035 13 V CB -0.688 31.311 31.823 0.293 0.000 0.658 13 V HN 0.349 nan 8.190 nan 0.000 0.452 14 F N 1.031 120.943 119.950 -0.062 0.000 2.095 14 F HA -0.211 4.341 4.527 0.041 0.000 0.298 14 F C 2.219 177.974 175.800 -0.074 0.000 1.104 14 F CA 2.519 60.330 58.000 -0.316 0.000 1.232 14 F CB -0.487 38.304 39.000 -0.348 0.000 0.987 14 F HN 0.378 nan 8.300 nan 0.000 0.475 15 H N -1.098 118.040 119.070 0.114 0.000 2.428 15 H HA -0.124 4.465 4.556 0.054 0.000 0.296 15 H C 2.178 177.451 175.328 -0.093 0.000 1.062 15 H CA 0.845 56.896 56.048 0.005 0.000 1.350 15 H CB 0.114 29.938 29.762 0.103 0.000 1.403 15 H HN 0.252 nan 8.280 nan 0.000 0.533 16 Q N 0.104 119.941 119.800 0.061 0.000 2.061 16 Q HA -0.179 4.190 4.340 0.049 0.000 0.204 16 Q C 1.744 177.580 176.000 -0.273 0.000 0.984 16 Q CA 1.573 57.312 55.803 -0.107 0.000 0.846 16 Q CB -0.476 28.184 28.738 -0.130 0.000 0.902 16 Q HN 0.625 nan 8.270 nan 0.000 0.421 17 Y N 0.746 120.949 120.300 -0.161 0.000 2.314 17 Y HA -0.096 4.481 4.550 0.045 0.000 0.294 17 Y C 2.734 178.468 175.900 -0.277 0.000 1.119 17 Y CA 1.168 59.148 58.100 -0.199 0.000 1.179 17 Y CB -0.316 38.029 38.460 -0.192 0.000 1.025 17 Y HN 0.191 nan 8.280 nan 0.000 0.541 18 S N -0.797 114.705 115.700 -0.329 0.000 2.419 18 S HA -0.097 4.402 4.470 0.049 0.000 0.233 18 S C 2.148 176.625 174.600 -0.204 0.000 1.016 18 S CA 1.076 59.045 58.200 -0.385 0.000 0.974 18 S CB -0.948 61.803 63.200 -0.749 0.000 0.786 18 S HN 0.403 nan 8.310 nan 0.000 0.492 19 G N 0.862 109.561 108.800 -0.169 0.000 2.920 19 G HA2 0.086 4.075 3.960 0.049 0.000 0.208 19 G HA3 0.086 4.075 3.960 0.049 0.000 0.208 19 G C 1.524 176.342 174.900 -0.137 0.000 1.159 19 G CA -0.216 44.791 45.100 -0.155 0.000 0.784 19 G HN 0.499 nan 8.290 nan 0.000 0.535 20 R N -0.105 120.317 120.500 -0.130 0.000 2.066 20 R HA 0.115 4.485 4.340 0.049 0.000 0.232 20 R C 0.404 176.655 176.300 -0.082 0.000 1.131 20 R CA 0.954 56.989 56.100 -0.109 0.000 0.955 20 R CB 0.062 30.302 30.300 -0.102 0.000 0.851 20 R HN 0.358 nan 8.270 nan 0.000 0.432 21 E N -1.978 118.178 120.200 -0.073 0.000 2.408 21 E HA 0.373 4.753 4.350 0.049 0.000 0.275 21 E C -0.288 176.280 176.600 -0.054 0.000 0.935 21 E CA -0.346 56.021 56.400 -0.055 0.000 0.775 21 E CB 2.147 31.824 29.700 -0.038 0.000 1.277 21 E HN 0.205 nan 8.360 nan 0.000 0.455 22 G N 2.058 110.833 108.800 -0.042 0.000 2.614 22 G HA2 -0.315 3.675 3.960 0.049 0.000 0.303 22 G HA3 -0.315 3.675 3.960 0.049 0.000 0.303 22 G C -0.123 174.751 174.900 -0.043 0.000 1.270 22 G CA 0.390 45.471 45.100 -0.032 0.000 0.988 22 G HN 0.670 nan 8.290 nan 0.000 0.551 23 D N 1.157 121.542 120.400 -0.025 0.000 2.472 23 D HA 0.122 4.792 4.640 0.049 0.000 0.248 23 D C 1.618 177.866 176.300 -0.086 0.000 1.174 23 D CA 0.184 54.170 54.000 -0.023 0.000 0.883 23 D CB 0.623 41.444 40.800 0.035 0.000 1.149 23 D HN 0.443 nan 8.370 nan 0.000 0.488 24 K N 2.473 122.752 120.400 -0.202 0.000 2.439 24 K HA -0.091 4.259 4.320 0.049 0.000 0.197 24 K C 0.600 176.944 176.600 -0.427 0.000 1.041 24 K CA 0.619 56.688 56.287 -0.363 0.000 0.970 24 K CB 0.241 32.449 32.500 -0.488 0.000 0.773 24 K HN 0.529 nan 8.250 nan 0.000 0.479 25 H N -0.066 119.072 119.070 0.114 0.000 2.592 25 H HA 0.268 4.852 4.556 0.046 0.000 0.279 25 H C -0.261 175.271 175.328 0.340 0.000 1.089 25 H CA 0.026 56.234 56.048 0.266 0.000 1.150 25 H CB 0.644 30.559 29.762 0.255 0.000 1.575 25 H HN -0.023 nan 8.280 nan 0.000 0.547 26 K N 0.968 121.497 120.400 0.216 0.000 2.477 26 K HA 0.463 4.812 4.320 0.049 0.000 0.255 26 K C -0.769 175.836 176.600 0.008 0.000 0.952 26 K CA -0.833 55.586 56.287 0.220 0.000 0.826 26 K CB 2.919 35.531 32.500 0.185 0.000 1.331 26 K HN -0.091 nan 8.250 nan 0.000 0.437 27 L N 3.270 124.502 121.223 0.016 0.000 2.260 27 L HA 0.291 4.661 4.340 0.049 0.000 0.289 27 L C 0.400 177.272 176.870 0.004 0.000 1.057 27 L CA -0.530 54.280 54.840 -0.049 0.000 0.811 27 L CB 0.517 42.547 42.059 -0.048 0.000 1.184 27 L HN 0.563 nan 8.230 nan 0.000 0.429 28 K N 2.747 123.141 120.400 -0.010 0.000 2.118 28 K HA 0.293 4.642 4.320 0.049 0.000 0.240 28 K C 0.465 177.060 176.600 -0.007 0.000 1.035 28 K CA -0.710 55.575 56.287 -0.002 0.000 0.899 28 K CB 1.109 33.606 32.500 -0.005 0.000 1.085 28 K HN 0.311 nan 8.250 nan 0.000 0.498 29 K N 0.386 120.781 120.400 -0.008 0.000 2.044 29 K HA -0.224 4.126 4.320 0.049 0.000 0.210 29 K C 2.332 178.927 176.600 -0.009 0.000 1.049 29 K CA 2.444 58.723 56.287 -0.014 0.000 0.927 29 K CB -0.375 32.118 32.500 -0.012 0.000 0.713 29 K HN 0.794 nan 8.250 nan 0.000 0.443 30 S N 1.074 116.774 115.700 -0.001 0.000 2.383 30 S HA -0.195 4.305 4.470 0.049 0.000 0.229 30 S C 1.839 176.455 174.600 0.026 0.000 1.030 30 S CA 1.324 59.529 58.200 0.009 0.000 1.002 30 S CB -0.290 62.915 63.200 0.008 0.000 0.829 30 S HN 0.322 nan 8.310 nan 0.000 0.467 31 E N 0.847 121.062 120.200 0.024 0.000 2.072 31 E HA -0.014 4.365 4.350 0.049 0.000 0.191 31 E C 2.057 178.676 176.600 0.033 0.000 0.985 31 E CA 1.041 57.479 56.400 0.064 0.000 0.801 31 E CB -0.301 29.414 29.700 0.024 0.000 0.750 31 E HN 0.448 nan 8.360 nan 0.000 0.452 32 L N 1.833 123.047 121.223 -0.015 0.000 2.056 32 L HA -0.168 4.201 4.340 0.049 0.000 0.207 32 L C 2.202 179.044 176.870 -0.046 0.000 1.078 32 L CA 1.844 56.657 54.840 -0.045 0.000 0.749 32 L CB -0.294 41.730 42.059 -0.057 0.000 0.901 32 L HN -0.088 nan 8.230 nan 0.000 0.433 33 K N -0.692 119.694 120.400 -0.023 0.000 2.032 33 K HA -0.207 4.143 4.320 0.049 0.000 0.209 33 K C 1.895 178.490 176.600 -0.007 0.000 1.048 33 K CA 1.768 58.049 56.287 -0.011 0.000 0.927 33 K CB -0.124 32.376 32.500 -0.000 0.000 0.712 33 K HN 0.378 nan 8.250 nan 0.000 0.441 34 E N 1.054 121.264 120.200 0.017 0.000 2.106 34 E HA -0.198 4.182 4.350 0.049 0.000 0.192 34 E C 2.128 178.661 176.600 -0.112 0.000 0.984 34 E CA 0.795 57.230 56.400 0.059 0.000 0.806 34 E CB -0.329 29.504 29.700 0.221 0.000 0.750 34 E HN 0.398 nan 8.360 nan 0.000 0.458 35 L N 0.791 121.762 121.223 -0.419 0.000 1.989 35 L HA -0.194 4.175 4.340 0.049 0.000 0.211 35 L C 2.403 179.130 176.870 -0.238 0.000 1.071 35 L CA 1.252 55.615 54.840 -0.795 0.000 0.749 35 L CB -0.201 41.445 42.059 -0.687 0.000 0.890 35 L HN 0.046 nan 8.230 nan 0.000 0.431 36 I N -0.016 120.521 120.570 -0.054 0.000 2.179 36 I HA -0.350 3.849 4.170 0.049 0.000 0.242 36 I C 2.106 178.237 176.117 0.024 0.000 1.088 36 I CA 2.059 63.399 61.300 0.066 0.000 1.357 36 I CB -0.512 37.557 38.000 0.114 0.000 1.051 36 I HN 0.392 nan 8.210 nan 0.000 0.409 37 N N 0.509 119.209 118.700 0.001 0.000 2.188 37 N HA -0.141 4.628 4.740 0.049 0.000 0.184 37 N C 1.439 176.949 175.510 -0.001 0.000 1.018 37 N CA 0.944 53.995 53.050 0.003 0.000 0.858 37 N CB -0.014 38.479 38.487 0.010 0.000 0.989 37 N HN 0.346 nan 8.380 nan 0.000 0.426 38 N N 0.400 119.104 118.700 0.007 0.000 2.402 38 N HA -0.015 4.755 4.740 0.049 0.000 0.174 38 N C 0.843 176.374 175.510 0.035 0.000 1.027 38 N CA 0.834 53.910 53.050 0.042 0.000 0.891 38 N CB 0.236 38.804 38.487 0.135 0.000 1.016 38 N HN 0.229 nan 8.380 nan 0.000 0.439 39 E N -0.193 120.012 120.200 0.008 0.000 2.490 39 E HA 0.247 4.626 4.350 0.049 0.000 0.209 39 E C 0.534 177.160 176.600 0.044 0.000 0.971 39 E CA 0.095 56.518 56.400 0.038 0.000 0.988 39 E CB 0.956 30.677 29.700 0.036 0.000 1.029 39 E HN 0.252 nan 8.360 nan 0.000 0.496 40 L N 1.449 122.691 121.223 0.032 0.000 3.289 40 L HA 0.158 4.527 4.340 0.049 0.000 0.291 40 L C 1.550 178.410 176.870 -0.017 0.000 1.279 40 L CA 0.024 54.893 54.840 0.049 0.000 1.025 40 L CB 0.471 42.610 42.059 0.133 0.000 1.413 40 L HN -0.063 nan 8.230 nan 0.000 0.593 41 S N -2.063 113.581 115.700 -0.094 0.000 2.442 41 S HA -0.186 4.314 4.470 0.049 0.000 0.236 41 S C 1.520 175.946 174.600 -0.289 0.000 1.007 41 S CA 1.089 59.183 58.200 -0.177 0.000 0.965 41 S CB -0.352 62.717 63.200 -0.218 0.000 0.773 41 S HN 0.558 nan 8.310 nan 0.000 0.504 42 H N -0.528 118.383 119.070 -0.264 0.000 2.502 42 H HA 0.283 4.869 4.556 0.049 0.000 0.283 42 H C 0.787 175.951 175.328 -0.273 0.000 1.015 42 H CA 1.266 57.100 56.048 -0.357 0.000 1.298 42 H CB -0.023 29.382 29.762 -0.595 0.000 1.411 42 H HN 0.464 nan 8.280 nan 0.000 0.556 43 F N -0.660 119.313 119.950 0.038 0.000 2.712 43 F HA 0.338 4.879 4.527 0.023 0.000 0.297 43 F C 0.153 175.923 175.800 -0.051 0.000 1.114 43 F CA -0.083 57.897 58.000 -0.035 0.000 1.305 43 F CB 0.580 39.550 39.000 -0.049 0.000 1.086 43 F HN -0.106 nan 8.300 nan 0.000 0.599 44 L N -0.154 121.151 121.223 0.137 0.000 2.422 44 L HA 0.353 4.722 4.340 0.049 0.000 0.264 44 L C -0.086 176.809 176.870 0.041 0.000 0.984 44 L CA -0.915 53.980 54.840 0.091 0.000 0.819 44 L CB 2.515 44.653 42.059 0.130 0.000 1.330 44 L HN -0.201 nan 8.230 nan 0.000 0.410 45 E N 1.835 122.054 120.200 0.032 0.000 2.414 45 E HA -0.023 4.356 4.350 0.049 0.000 0.263 45 E C -0.279 176.329 176.600 0.014 0.000 1.000 45 E CA 0.136 56.543 56.400 0.013 0.000 0.914 45 E CB 0.884 30.593 29.700 0.015 0.000 0.948 45 E HN 0.429 nan 8.360 nan 0.000 0.444 46 E N 3.033 123.232 120.200 -0.001 0.000 2.452 46 E HA -0.058 4.321 4.350 0.049 0.000 0.261 46 E C -0.588 176.017 176.600 0.007 0.000 0.987 46 E CA -0.055 56.345 56.400 -0.001 0.000 0.926 46 E CB 0.475 30.168 29.700 -0.011 0.000 0.934 46 E HN 0.354 nan 8.360 nan 0.000 0.452 47 I N 5.618 126.195 120.570 0.011 0.000 2.337 47 I HA 0.065 4.264 4.170 0.049 0.000 0.291 47 I C 0.848 176.968 176.117 0.005 0.000 1.046 47 I CA 0.199 61.505 61.300 0.010 0.000 1.324 47 I CB 0.690 38.696 38.000 0.010 0.000 1.409 47 I HN 0.527 nan 8.210 nan 0.000 0.494 48 K N 5.094 125.496 120.400 0.004 0.000 2.483 48 K HA 0.258 4.607 4.320 0.049 0.000 0.206 48 K C -0.462 176.140 176.600 0.002 0.000 1.086 48 K CA -0.105 56.183 56.287 0.003 0.000 1.052 48 K CB 0.919 33.420 32.500 0.001 0.000 0.904 48 K HN 0.479 nan 8.250 nan 0.000 0.557 49 E N 0.748 120.949 120.200 0.002 0.000 2.292 49 E HA 0.060 4.440 4.350 0.049 0.000 0.272 49 E C -0.004 176.596 176.600 -0.000 0.000 0.881 49 E CA -0.387 56.013 56.400 0.001 0.000 0.754 49 E CB 2.078 31.779 29.700 0.002 0.000 1.201 49 E HN -0.150 nan 8.360 nan 0.000 0.425 50 Q N 1.888 121.687 119.800 -0.001 0.000 2.152 50 Q HA -0.230 4.139 4.340 0.049 0.000 0.206 50 Q C 1.657 177.654 176.000 -0.004 0.000 0.985 50 Q CA 2.233 58.035 55.803 -0.003 0.000 0.863 50 Q CB 0.064 28.800 28.738 -0.002 0.000 0.904 50 Q HN 0.695 nan 8.270 nan 0.000 0.422 51 E N -1.336 118.863 120.200 -0.002 0.000 2.118 51 E HA -0.164 4.216 4.350 0.049 0.000 0.195 51 E C 1.641 178.239 176.600 -0.004 0.000 0.992 51 E CA 1.424 57.822 56.400 -0.002 0.000 0.804 51 E CB 0.094 29.794 29.700 -0.000 0.000 0.741 51 E HN 0.305 nan 8.360 nan 0.000 0.458 52 V N 0.133 120.045 119.914 -0.002 0.000 2.407 52 V HA -0.181 3.969 4.120 0.049 0.000 0.245 52 V C 2.364 178.452 176.094 -0.011 0.000 1.041 52 V CA 1.093 63.392 62.300 -0.003 0.000 1.040 52 V CB 0.008 31.832 31.823 0.003 0.000 0.671 52 V HN 0.189 nan 8.190 nan 0.000 0.455 53 V N 0.472 120.379 119.914 -0.012 0.000 2.287 53 V HA -0.303 3.847 4.120 0.049 0.000 0.248 53 V C 2.320 178.398 176.094 -0.027 0.000 1.053 53 V CA 2.371 64.659 62.300 -0.021 0.000 1.027 53 V CB -0.743 31.072 31.823 -0.014 0.000 0.646 53 V HN 0.547 nan 8.190 nan 0.000 0.447 54 D N -0.250 120.139 120.400 -0.018 0.000 2.123 54 D HA -0.183 4.487 4.640 0.049 0.000 0.196 54 D C 2.184 178.471 176.300 -0.021 0.000 0.992 54 D CA 1.503 55.492 54.000 -0.017 0.000 0.833 54 D CB -0.239 40.555 40.800 -0.010 0.000 0.954 54 D HN 0.331 nan 8.370 nan 0.000 0.455 55 K N 0.732 121.120 120.400 -0.018 0.000 2.103 55 K HA -0.042 4.307 4.320 0.049 0.000 0.204 55 K C 1.896 178.478 176.600 -0.030 0.000 1.052 55 K CA 0.613 56.889 56.287 -0.017 0.000 0.945 55 K CB -0.415 32.081 32.500 -0.008 0.000 0.722 55 K HN -0.048 nan 8.250 nan 0.000 0.443 56 V N 0.932 120.819 119.914 -0.045 0.000 2.261 56 V HA -0.265 3.884 4.120 0.049 0.000 0.246 56 V C 2.406 178.430 176.094 -0.116 0.000 1.047 56 V CA 2.131 64.379 62.300 -0.088 0.000 1.015 56 V CB -0.534 31.222 31.823 -0.112 0.000 0.642 56 V HN 0.426 nan 8.190 nan 0.000 0.446 57 M N 0.432 119.978 119.600 -0.090 0.000 2.086 57 M HA -0.194 4.315 4.480 0.049 0.000 0.261 57 M C 2.112 178.381 176.300 -0.052 0.000 1.067 57 M CA 2.189 57.443 55.300 -0.076 0.000 1.116 57 M CB -0.730 31.841 32.600 -0.047 0.000 1.348 57 M HN 0.445 nan 8.290 nan 0.000 0.407 58 E N -1.337 118.841 120.200 -0.036 0.000 2.097 58 E HA -0.217 4.162 4.350 0.049 0.000 0.196 58 E C 1.551 178.138 176.600 -0.023 0.000 1.000 58 E CA 1.998 58.385 56.400 -0.022 0.000 0.804 58 E CB -0.149 29.542 29.700 -0.015 0.000 0.740 58 E HN 0.595 nan 8.360 nan 0.000 0.454 59 T N 1.094 115.629 114.554 -0.032 0.000 2.737 59 T HA -0.085 4.294 4.350 0.049 0.000 0.265 59 T C 1.812 176.494 174.700 -0.029 0.000 1.038 59 T CA 1.201 63.286 62.100 -0.025 0.000 1.144 59 T CB -0.084 68.771 68.868 -0.021 0.000 0.866 59 T HN 0.177 nan 8.240 nan 0.000 0.434 60 L N 0.578 121.763 121.223 -0.064 0.000 2.240 60 L HA 0.112 4.482 4.340 0.049 0.000 0.211 60 L C 1.098 177.955 176.870 -0.021 0.000 1.106 60 L CA 0.479 55.283 54.840 -0.061 0.000 0.793 60 L CB -0.342 41.622 42.059 -0.158 0.000 0.927 60 L HN 0.137 nan 8.230 nan 0.000 0.446 61 D N 0.013 120.403 120.400 -0.017 0.000 2.498 61 D HA 0.027 4.696 4.640 0.049 0.000 0.229 61 D C 1.187 177.491 176.300 0.007 0.000 1.188 61 D CA 0.145 54.147 54.000 0.004 0.000 1.028 61 D CB 0.676 41.478 40.800 0.003 0.000 1.087 61 D HN -0.072 nan 8.370 nan 0.000 0.510 62 S N 1.905 117.611 115.700 0.010 0.000 2.382 62 S HA -0.178 4.321 4.470 0.049 0.000 0.228 62 S C 1.245 175.852 174.600 0.012 0.000 1.027 62 S CA 1.253 59.458 58.200 0.009 0.000 0.991 62 S CB -0.064 63.140 63.200 0.007 0.000 0.823 62 S HN 0.702 nan 8.310 nan 0.000 0.469 63 D N -0.046 120.365 120.400 0.019 0.000 2.339 63 D HA 0.231 4.900 4.640 0.049 0.000 0.217 63 D C 1.196 177.508 176.300 0.020 0.000 1.050 63 D CA 0.655 54.667 54.000 0.021 0.000 0.856 63 D CB -0.692 40.125 40.800 0.028 0.000 0.922 63 D HN 0.330 nan 8.370 nan 0.000 0.518 64 G N 1.767 110.578 108.800 0.018 0.000 2.166 64 G HA2 -0.349 3.640 3.960 0.049 0.000 0.260 64 G HA3 -0.349 3.640 3.960 0.049 0.000 0.260 64 G C 0.617 175.528 174.900 0.018 0.000 0.986 64 G CA 0.626 45.736 45.100 0.015 0.000 0.683 64 G HN 0.567 nan 8.290 nan 0.000 0.527 65 D N -0.241 120.174 120.400 0.025 0.000 2.349 65 D HA 0.342 5.011 4.640 0.049 0.000 0.224 65 D C 1.836 178.151 176.300 0.026 0.000 1.029 65 D CA 0.664 54.681 54.000 0.028 0.000 0.879 65 D CB -0.687 40.135 40.800 0.037 0.000 0.906 65 D HN 1.576 nan 8.370 nan 0.000 0.528 66 G N -0.454 108.359 108.800 0.021 0.000 2.159 66 G HA2 -0.266 3.724 3.960 0.049 0.000 0.256 66 G HA3 -0.266 3.724 3.960 0.049 0.000 0.256 66 G C -0.030 174.882 174.900 0.020 0.000 0.977 66 G CA 0.300 45.410 45.100 0.016 0.000 0.652 66 G HN 0.489 nan 8.290 nan 0.000 0.531 67 E N -1.352 118.869 120.200 0.035 0.000 2.416 67 E HA 0.508 4.887 4.350 0.049 0.000 0.273 67 E C -0.789 175.856 176.600 0.074 0.000 0.935 67 E CA -0.646 55.784 56.400 0.050 0.000 0.784 67 E CB 2.235 31.973 29.700 0.063 0.000 1.301 67 E HN 0.283 nan 8.360 nan 0.000 0.454 68 C N 2.893 122.256 119.300 0.105 0.000 2.251 68 C HA 0.312 4.801 4.460 0.049 0.000 0.323 68 C C -0.192 174.977 174.990 0.298 0.000 1.241 68 C CA -0.522 58.593 59.018 0.162 0.000 1.601 68 C CB -1.374 26.457 27.740 0.151 0.000 2.251 68 C HN 0.713 nan 8.230 nan 0.000 0.488 69 D N 3.048 123.598 120.400 0.250 0.000 2.478 69 D HA 0.111 4.781 4.640 0.049 0.000 0.269 69 D C 0.794 177.189 176.300 0.158 0.000 1.232 69 D CA -0.794 53.390 54.000 0.307 0.000 1.059 69 D CB 0.114 41.035 40.800 0.202 0.000 1.104 69 D HN 0.390 nan 8.370 nan 0.000 0.566 70 F N -0.304 119.500 119.950 -0.243 0.000 2.134 70 F HA -0.140 4.404 4.527 0.029 0.000 0.299 70 F C 2.285 177.950 175.800 -0.225 0.000 1.097 70 F CA 1.504 59.092 58.000 -0.686 0.000 1.264 70 F CB -0.197 38.381 39.000 -0.703 0.000 1.001 70 F HN 0.217 nan 8.300 nan 0.000 0.479 71 Q N 0.691 120.418 119.800 -0.121 0.000 2.119 71 Q HA -0.170 4.199 4.340 0.049 0.000 0.201 71 Q C 2.081 178.002 176.000 -0.133 0.000 0.972 71 Q CA 1.920 57.640 55.803 -0.140 0.000 0.847 71 Q CB -0.313 28.411 28.738 -0.023 0.000 0.903 71 Q HN 0.542 nan 8.270 nan 0.000 0.433 72 E N -1.180 118.996 120.200 -0.041 0.000 2.106 72 E HA -0.147 4.232 4.350 0.049 0.000 0.192 72 E C 1.549 178.176 176.600 0.045 0.000 0.984 72 E CA 0.799 57.205 56.400 0.011 0.000 0.806 72 E CB -0.208 29.527 29.700 0.058 0.000 0.750 72 E HN 0.323 nan 8.360 nan 0.000 0.458 73 F N 1.254 121.129 119.950 -0.125 0.000 2.102 73 F HA -0.217 4.331 4.527 0.034 0.000 0.298 73 F C 2.054 177.759 175.800 -0.160 0.000 1.105 73 F CA 1.240 59.206 58.000 -0.057 0.000 1.239 73 F CB -0.044 38.908 39.000 -0.080 0.000 0.991 73 F HN -0.050 nan 8.300 nan 0.000 0.474 74 M N 0.634 119.932 119.600 -0.503 0.000 2.149 74 M HA -0.180 4.329 4.480 0.049 0.000 0.261 74 M C 2.518 178.622 176.300 -0.327 0.000 1.064 74 M CA 1.678 56.668 55.300 -0.518 0.000 1.102 74 M CB -2.100 30.214 32.600 -0.478 0.000 1.369 74 M HN 0.343 nan 8.290 nan 0.000 0.408 75 A N -0.395 122.307 122.820 -0.196 0.000 1.902 75 A HA -0.195 4.154 4.320 0.049 0.000 0.217 75 A C 2.091 179.639 177.584 -0.060 0.000 1.181 75 A CA 1.309 53.281 52.037 -0.107 0.000 0.623 75 A CB -1.013 17.957 19.000 -0.050 0.000 0.818 75 A HN 0.416 nan 8.150 nan 0.000 0.443 76 F N 0.935 120.745 119.950 -0.233 0.000 2.095 76 F HA -0.157 4.409 4.527 0.065 0.000 0.298 76 F C 2.280 177.905 175.800 -0.291 0.000 1.104 76 F CA 1.776 59.644 58.000 -0.220 0.000 1.232 76 F CB -0.640 38.255 39.000 -0.175 0.000 0.987 76 F HN 0.028 nan 8.300 nan 0.000 0.475 77 V N 0.581 120.151 119.914 -0.573 0.000 2.332 77 V HA -0.319 3.831 4.120 0.049 0.000 0.248 77 V C 2.775 178.624 176.094 -0.409 0.000 1.055 77 V CA 1.834 63.764 62.300 -0.616 0.000 1.038 77 V CB -1.652 29.797 31.823 -0.624 0.000 0.651 77 V HN 0.484 nan 8.190 nan 0.000 0.450 78 A N -0.761 121.878 122.820 -0.303 0.000 1.933 78 A HA -0.247 4.103 4.320 0.049 0.000 0.218 78 A C 2.228 179.692 177.584 -0.199 0.000 1.175 78 A CA 2.214 54.120 52.037 -0.219 0.000 0.628 78 A CB -0.476 18.425 19.000 -0.166 0.000 0.814 78 A HN 0.505 nan 8.150 nan 0.000 0.444 79 M N -0.767 118.721 119.600 -0.187 0.000 2.080 79 M HA -0.127 4.382 4.480 0.049 0.000 0.260 79 M C 2.072 178.248 176.300 -0.207 0.000 1.068 79 M CA 1.730 56.946 55.300 -0.140 0.000 1.109 79 M CB -0.518 32.052 32.600 -0.050 0.000 1.342 79 M HN 0.408 nan 8.290 nan 0.000 0.405 80 I N -0.255 120.107 120.570 -0.346 0.000 2.179 80 I HA -0.278 3.921 4.170 0.049 0.000 0.242 80 I C 2.674 178.562 176.117 -0.382 0.000 1.088 80 I CA 1.815 62.873 61.300 -0.403 0.000 1.357 80 I CB -0.791 36.882 38.000 -0.545 0.000 1.051 80 I HN 0.454 nan 8.210 nan 0.000 0.409 81 T N -2.293 112.061 114.554 -0.333 0.000 2.746 81 T HA -0.165 4.214 4.350 0.049 0.000 0.267 81 T C 1.837 176.429 174.700 -0.181 0.000 1.039 81 T CA 1.936 63.872 62.100 -0.273 0.000 1.142 81 T CB -0.991 67.742 68.868 -0.224 0.000 0.866 81 T HN 0.241 nan 8.240 nan 0.000 0.444 82 T N 2.256 116.721 114.554 -0.149 0.000 2.746 82 T HA 0.131 4.510 4.350 0.049 0.000 0.267 82 T C 2.505 177.201 174.700 -0.006 0.000 1.039 82 T CA 1.183 63.246 62.100 -0.061 0.000 1.142 82 T CB -0.847 67.983 68.868 -0.063 0.000 0.866 82 T HN 0.598 nan 8.240 nan 0.000 0.444 83 A N 0.431 123.213 122.820 -0.064 0.000 1.978 83 A HA -0.131 4.218 4.320 0.049 0.000 0.220 83 A C 2.656 180.239 177.584 -0.002 0.000 1.170 83 A CA 1.447 53.465 52.037 -0.031 0.000 0.636 83 A CB -1.263 17.690 19.000 -0.078 0.000 0.810 83 A HN 0.628 nan 8.150 nan 0.000 0.448 84 C N -1.952 117.284 119.300 -0.107 0.000 2.486 84 C HA -0.024 4.465 4.460 0.049 0.000 0.279 84 C C 2.594 177.602 174.990 0.030 0.000 1.302 84 C CA 0.936 59.907 59.018 -0.079 0.000 1.720 84 C CB -1.247 26.282 27.740 -0.352 0.000 2.030 84 C HN 0.788 nan 8.230 nan 0.000 0.490 85 H N 0.970 119.972 119.070 -0.112 0.000 2.489 85 H HA -0.089 4.496 4.556 0.049 0.000 0.295 85 H C 1.589 176.885 175.328 -0.053 0.000 1.082 85 H CA 1.484 57.458 56.048 -0.122 0.000 1.295 85 H CB 0.067 29.760 29.762 -0.115 0.000 1.380 85 H HN 0.615 nan 8.280 nan 0.000 0.548 86 E N -0.858 119.349 120.200 0.011 0.000 2.447 86 E HA -0.032 4.347 4.350 0.049 0.000 0.204 86 E C 1.541 178.222 176.600 0.136 0.000 0.977 86 E CA -0.341 56.065 56.400 0.010 0.000 0.950 86 E CB -0.005 29.730 29.700 0.059 0.000 0.975 86 E HN 0.256 nan 8.360 nan 0.000 0.496 87 F N 2.170 122.181 119.950 0.102 0.000 2.202 87 F HA -0.146 4.411 4.527 0.049 0.000 0.301 87 F C 0.470 176.490 175.800 0.367 0.000 1.082 87 F CA 0.967 59.086 58.000 0.198 0.000 1.313 87 F CB 0.221 39.366 39.000 0.241 0.000 1.024 87 F HN -0.043 nan 8.300 nan 0.000 0.495 88 F N 0.000 119.933 119.950 -0.028 0.000 2.286 88 F HA 0.000 4.558 4.527 0.052 0.000 0.279 88 F CA 0.000 57.926 58.000 -0.123 0.000 1.383 88 F CB 0.000 38.923 39.000 -0.129 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574