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 2b5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MINEIEIKRK FGRTLKKIRT QKGVSQEELA DLAGLHRTYI SEVERGDRNI DATA SEQUENCE SLINIHKICA ALDIPASTFF RKMEEEN 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 0.000 1 M C 0.000 176.310 176.300 0.016 0.000 0.000 1 M CA 0.000 55.308 55.300 0.013 0.000 0.000 1 M CB 0.000 32.607 32.600 0.011 0.000 0.000 2 I N 4.133 124.714 120.570 0.017 0.000 2.618 2 I HA 0.097 4.271 4.170 0.007 0.000 0.284 2 I C 0.302 176.431 176.117 0.021 0.000 1.146 2 I CA 0.173 61.486 61.300 0.021 0.000 1.425 2 I CB 0.365 38.377 38.000 0.021 0.000 1.383 2 I HN 0.524 nan 8.210 nan 0.000 0.562 3 N N 6.375 125.089 118.700 0.025 0.000 2.707 3 N HA 0.121 4.865 4.740 0.007 0.000 0.235 3 N C 0.707 176.234 175.510 0.028 0.000 1.028 3 N CA -0.192 52.872 53.050 0.024 0.000 0.906 3 N CB 0.633 39.134 38.487 0.024 0.000 1.131 3 N HN 0.532 nan 8.380 nan 0.000 0.509 4 E N 2.106 122.321 120.200 0.025 0.000 2.085 4 E HA -0.171 4.183 4.350 0.007 0.000 0.194 4 E C 1.266 177.883 176.600 0.028 0.000 0.994 4 E CA 1.152 57.567 56.400 0.025 0.000 0.801 4 E CB 0.259 29.970 29.700 0.018 0.000 0.743 4 E HN 0.651 nan 8.360 nan 0.000 0.453 5 I N 0.964 121.548 120.570 0.024 0.000 2.179 5 I HA -0.261 3.913 4.170 0.007 0.000 0.242 5 I C 2.635 178.771 176.117 0.032 0.000 1.088 5 I CA 1.148 62.463 61.300 0.024 0.000 1.357 5 I CB -0.152 37.859 38.000 0.019 0.000 1.051 5 I HN 0.048 nan 8.210 nan 0.000 0.409 6 E N 1.630 121.850 120.200 0.033 0.000 2.077 6 E HA -0.190 4.164 4.350 0.007 0.000 0.193 6 E C 1.999 178.632 176.600 0.056 0.000 0.989 6 E CA 1.544 57.967 56.400 0.038 0.000 0.800 6 E CB -0.335 29.384 29.700 0.032 0.000 0.746 6 E HN 0.462 nan 8.360 nan 0.000 0.452 7 I N 0.478 121.086 120.570 0.064 0.000 2.127 7 I HA -0.314 3.860 4.170 0.007 0.000 0.241 7 I C 2.399 178.586 176.117 0.117 0.000 1.075 7 I CA 1.575 62.931 61.300 0.093 0.000 1.334 7 I CB -0.270 37.782 38.000 0.086 0.000 1.040 7 I HN 0.078 nan 8.210 nan 0.000 0.405 8 K N 0.401 120.850 120.400 0.082 0.000 2.057 8 K HA -0.149 4.175 4.320 0.007 0.000 0.207 8 K C 2.285 178.957 176.600 0.120 0.000 1.049 8 K CA 1.303 57.639 56.287 0.082 0.000 0.931 8 K CB -0.192 32.326 32.500 0.031 0.000 0.714 8 K HN 0.282 nan 8.250 nan 0.000 0.440 9 R N 0.962 121.511 120.500 0.081 0.000 2.092 9 R HA -0.093 4.251 4.340 0.007 0.000 0.231 9 R C 2.335 178.678 176.300 0.073 0.000 1.119 9 R CA 1.117 57.257 56.100 0.067 0.000 0.970 9 R CB -0.104 30.218 30.300 0.037 0.000 0.864 9 R HN 0.136 nan 8.270 nan 0.000 0.440 10 K N 0.399 120.847 120.400 0.080 0.000 2.057 10 K HA -0.176 4.147 4.320 0.007 0.000 0.207 10 K C 1.875 178.515 176.600 0.066 0.000 1.049 10 K CA 1.320 57.639 56.287 0.054 0.000 0.931 10 K CB -0.168 32.367 32.500 0.059 0.000 0.714 10 K HN 0.046 nan 8.250 nan 0.000 0.440 11 F N 0.907 120.870 119.950 0.023 0.000 2.095 11 F HA -0.135 4.395 4.527 0.005 0.000 0.298 11 F C 1.957 177.808 175.800 0.085 0.000 1.104 11 F CA 2.063 60.106 58.000 0.072 0.000 1.232 11 F CB -0.607 38.423 39.000 0.051 0.000 0.987 11 F HN 0.114 nan 8.300 nan 0.000 0.475 12 G N -0.047 108.896 108.800 0.237 0.000 2.408 12 G HA2 -0.212 3.752 3.960 0.007 0.000 0.217 12 G HA3 -0.212 3.752 3.960 0.007 0.000 0.217 12 G C 1.772 176.664 174.900 -0.013 0.000 1.150 12 G CA 0.577 45.748 45.100 0.118 0.000 0.776 12 G HN 0.296 nan 8.290 nan 0.000 0.542 13 R N -0.207 120.273 120.500 -0.033 0.000 2.081 13 R HA -0.059 4.285 4.340 0.007 0.000 0.235 13 R C 2.799 179.007 176.300 -0.153 0.000 1.131 13 R CA 1.736 57.790 56.100 -0.075 0.000 0.960 13 R CB -0.645 29.617 30.300 -0.062 0.000 0.856 13 R HN 0.286 nan 8.270 nan 0.000 0.436 14 T N 1.674 116.079 114.554 -0.248 0.000 2.777 14 T HA -0.106 4.248 4.350 0.007 0.000 0.266 14 T C 1.706 176.127 174.700 -0.464 0.000 1.040 14 T CA 0.915 62.742 62.100 -0.454 0.000 1.141 14 T CB -0.179 68.247 68.868 -0.737 0.000 0.868 14 T HN 0.080 nan 8.240 nan 0.000 0.444 15 L N 1.679 122.727 121.223 -0.291 0.000 2.017 15 L HA 0.032 4.376 4.340 0.007 0.000 0.208 15 L C 2.327 179.152 176.870 -0.076 0.000 1.073 15 L CA 1.900 56.697 54.840 -0.072 0.000 0.745 15 L CB -0.641 41.409 42.059 -0.016 0.000 0.894 15 L HN 0.073 nan 8.230 nan 0.000 0.432 16 K N -0.330 120.024 120.400 -0.077 0.000 2.063 16 K HA -0.278 4.046 4.320 0.007 0.000 0.208 16 K C 2.347 178.902 176.600 -0.075 0.000 1.048 16 K CA 1.944 58.197 56.287 -0.056 0.000 0.928 16 K CB -0.209 32.263 32.500 -0.047 0.000 0.713 16 K HN 0.384 nan 8.250 nan 0.000 0.442 17 K N 0.711 121.043 120.400 -0.114 0.000 2.026 17 K HA -0.138 4.186 4.320 0.007 0.000 0.208 17 K C 2.092 178.623 176.600 -0.116 0.000 1.048 17 K CA 1.675 57.891 56.287 -0.117 0.000 0.929 17 K CB -0.123 32.286 32.500 -0.151 0.000 0.713 17 K HN 0.178 nan 8.250 nan 0.000 0.439 18 I N 0.601 121.080 120.570 -0.152 0.000 2.202 18 I HA -0.250 3.924 4.170 0.007 0.000 0.242 18 I C 2.805 178.887 176.117 -0.058 0.000 1.091 18 I CA 1.046 62.273 61.300 -0.121 0.000 1.368 18 I CB -0.328 37.577 38.000 -0.158 0.000 1.058 18 I HN 0.255 nan 8.210 nan 0.000 0.410 19 R N 0.968 121.444 120.500 -0.039 0.000 2.083 19 R HA -0.206 4.138 4.340 0.007 0.000 0.237 19 R C 2.455 178.744 176.300 -0.018 0.000 1.137 19 R CA 2.405 58.497 56.100 -0.013 0.000 0.951 19 R CB -0.428 29.871 30.300 -0.002 0.000 0.851 19 R HN 0.503 nan 8.270 nan 0.000 0.434 20 T N -1.719 112.818 114.554 -0.029 0.000 2.777 20 T HA -0.131 4.223 4.350 0.007 0.000 0.266 20 T C 1.895 176.579 174.700 -0.027 0.000 1.040 20 T CA 1.188 63.273 62.100 -0.026 0.000 1.141 20 T CB -0.258 68.592 68.868 -0.030 0.000 0.868 20 T HN 0.381 nan 8.240 nan 0.000 0.444 21 Q N 0.938 120.715 119.800 -0.037 0.000 2.135 21 Q HA -0.057 4.287 4.340 0.007 0.000 0.204 21 Q C 2.222 178.207 176.000 -0.025 0.000 0.981 21 Q CA 1.478 57.260 55.803 -0.036 0.000 0.856 21 Q CB -0.182 28.526 28.738 -0.049 0.000 0.902 21 Q HN 0.553 nan 8.270 nan 0.000 0.425 22 K N -0.922 119.466 120.400 -0.021 0.000 2.487 22 K HA 0.057 4.381 4.320 0.007 0.000 0.192 22 K C 0.649 177.246 176.600 -0.006 0.000 1.027 22 K CA 0.446 56.726 56.287 -0.011 0.000 1.054 22 K CB 0.463 32.960 32.500 -0.005 0.000 0.824 22 K HN 0.348 nan 8.250 nan 0.000 0.510 23 G N 1.362 110.157 108.800 -0.008 0.000 2.198 23 G HA2 -0.223 3.741 3.960 0.007 0.000 0.257 23 G HA3 -0.223 3.741 3.960 0.007 0.000 0.257 23 G C -0.132 174.768 174.900 0.000 0.000 1.042 23 G CA -0.007 45.091 45.100 -0.004 0.000 0.791 23 G HN 0.123 nan 8.290 nan 0.000 0.502 24 V N 1.287 121.203 119.914 0.002 0.000 2.435 24 V HA 0.677 4.801 4.120 0.007 0.000 0.290 24 V C 1.028 177.127 176.094 0.009 0.000 1.030 24 V CA -0.117 62.188 62.300 0.008 0.000 0.881 24 V CB 1.644 33.475 31.823 0.012 0.000 0.983 24 V HN 0.890 nan 8.190 nan 0.000 0.445 25 S N 3.607 119.314 115.700 0.012 0.000 2.614 25 S HA 0.199 4.673 4.470 0.007 0.000 0.265 25 S C 0.849 175.462 174.600 0.020 0.000 1.303 25 S CA -0.378 57.830 58.200 0.013 0.000 1.000 25 S CB 0.913 64.121 63.200 0.014 0.000 0.935 25 S HN 0.693 nan 8.310 nan 0.000 0.551 26 Q N 0.204 120.017 119.800 0.021 0.000 2.096 26 Q HA -0.209 4.135 4.340 0.007 0.000 0.204 26 Q C 2.041 178.066 176.000 0.042 0.000 0.982 26 Q CA 1.972 57.794 55.803 0.031 0.000 0.850 26 Q CB -0.281 28.474 28.738 0.028 0.000 0.901 26 Q HN 0.902 nan 8.270 nan 0.000 0.422 27 E N 1.004 121.226 120.200 0.037 0.000 2.072 27 E HA -0.217 4.137 4.350 0.007 0.000 0.191 27 E C 1.744 178.368 176.600 0.041 0.000 0.985 27 E CA 1.339 57.764 56.400 0.042 0.000 0.801 27 E CB 0.013 29.733 29.700 0.033 0.000 0.750 27 E HN 0.341 nan 8.360 nan 0.000 0.452 28 E N -0.427 119.792 120.200 0.032 0.000 2.051 28 E HA -0.213 4.141 4.350 0.007 0.000 0.192 28 E C 2.068 178.689 176.600 0.035 0.000 0.991 28 E CA 1.233 57.651 56.400 0.030 0.000 0.799 28 E CB -0.211 29.503 29.700 0.023 0.000 0.748 28 E HN 0.302 nan 8.360 nan 0.000 0.449 29 L N 1.044 122.290 121.223 0.038 0.000 2.012 29 L HA -0.125 4.219 4.340 0.007 0.000 0.210 29 L C 2.285 179.188 176.870 0.056 0.000 1.073 29 L CA 2.319 57.185 54.840 0.044 0.000 0.748 29 L CB -0.923 41.163 42.059 0.046 0.000 0.891 29 L HN 0.185 nan 8.230 nan 0.000 0.431 30 A N -0.645 122.215 122.820 0.066 0.000 1.892 30 A HA -0.310 4.013 4.320 0.007 0.000 0.218 30 A C 2.139 179.759 177.584 0.061 0.000 1.188 30 A CA 2.075 54.161 52.037 0.082 0.000 0.631 30 A CB -1.118 17.943 19.000 0.102 0.000 0.822 30 A HN 0.613 nan 8.150 nan 0.000 0.447 31 D N -0.107 120.324 120.400 0.052 0.000 2.097 31 D HA -0.114 4.530 4.640 0.007 0.000 0.195 31 D C 1.851 178.170 176.300 0.032 0.000 0.989 31 D CA 1.396 55.420 54.000 0.041 0.000 0.827 31 D CB -0.328 40.494 40.800 0.036 0.000 0.966 31 D HN 0.414 nan 8.370 nan 0.000 0.456 32 L N -0.076 121.167 121.223 0.032 0.000 2.083 32 L HA -0.069 4.274 4.340 0.007 0.000 0.209 32 L C 2.378 179.264 176.870 0.027 0.000 1.083 32 L CA 1.276 56.133 54.840 0.028 0.000 0.752 32 L CB -0.354 41.723 42.059 0.029 0.000 0.899 32 L HN 0.070 nan 8.230 nan 0.000 0.433 33 A N -0.686 122.153 122.820 0.033 0.000 2.238 33 A HA 0.327 4.651 4.320 0.007 0.000 0.210 33 A C 1.616 179.205 177.584 0.010 0.000 1.179 33 A CA 0.584 52.639 52.037 0.030 0.000 0.827 33 A CB -0.253 18.776 19.000 0.049 0.000 0.856 33 A HN 0.468 nan 8.150 nan 0.000 0.488 34 G N -0.660 108.142 108.800 0.004 0.000 2.246 34 G HA2 -0.204 3.760 3.960 0.007 0.000 0.273 34 G HA3 -0.204 3.760 3.960 0.007 0.000 0.273 34 G C -0.115 174.741 174.900 -0.073 0.000 1.055 34 G CA 0.676 45.762 45.100 -0.024 0.000 0.851 34 G HN 0.485 nan 8.290 nan 0.000 0.500 35 L N -0.770 120.426 121.223 -0.044 0.000 2.279 35 L HA 0.616 4.960 4.340 0.007 0.000 0.262 35 L C 0.402 177.271 176.870 -0.002 0.000 1.019 35 L CA -1.625 53.156 54.840 -0.098 0.000 0.823 35 L CB 1.296 43.373 42.059 0.031 0.000 1.358 35 L HN 0.087 nan 8.230 nan 0.000 0.432 36 H N 0.926 120.037 119.070 0.068 0.000 2.652 36 H HA 0.162 4.722 4.556 0.006 0.000 0.349 36 H C 0.573 175.977 175.328 0.127 0.000 1.099 36 H CA -0.037 56.063 56.048 0.087 0.000 1.417 36 H CB 1.317 31.128 29.762 0.081 0.000 1.457 36 H HN 0.473 nan 8.280 nan 0.000 0.568 37 R N 1.495 122.124 120.500 0.214 0.000 2.105 37 R HA -0.155 4.189 4.340 0.007 0.000 0.239 37 R C 1.627 178.006 176.300 0.132 0.000 1.135 37 R CA 1.937 58.120 56.100 0.138 0.000 0.967 37 R CB -0.215 30.137 30.300 0.085 0.000 0.861 37 R HN 0.801 nan 8.270 nan 0.000 0.442 38 T N -1.812 112.826 114.554 0.139 0.000 2.759 38 T HA -0.243 4.111 4.350 0.007 0.000 0.269 38 T C 1.806 176.593 174.700 0.144 0.000 1.042 38 T CA 1.447 63.614 62.100 0.112 0.000 1.140 38 T CB -0.665 68.254 68.868 0.087 0.000 0.864 38 T HN 0.443 nan 8.240 nan 0.000 0.455 39 Y N 1.901 122.263 120.300 0.103 0.000 2.184 39 Y HA 0.057 4.610 4.550 0.006 0.000 0.290 39 Y C 2.180 178.118 175.900 0.064 0.000 1.129 39 Y CA 0.670 58.818 58.100 0.081 0.000 1.144 39 Y CB -0.345 38.164 38.460 0.082 0.000 0.995 39 Y HN 0.053 nan 8.280 nan 0.000 0.513 40 I N -0.267 120.343 120.570 0.066 0.000 2.151 40 I HA -0.347 3.827 4.170 0.007 0.000 0.243 40 I C 2.727 178.808 176.117 -0.060 0.000 1.080 40 I CA 1.979 63.269 61.300 -0.018 0.000 1.339 40 I CB -1.741 36.301 38.000 0.070 0.000 1.039 40 I HN 0.326 nan 8.210 nan 0.000 0.409 41 S N 0.242 115.932 115.700 -0.017 0.000 2.356 41 S HA -0.217 4.257 4.470 0.007 0.000 0.223 41 S C 1.911 176.482 174.600 -0.047 0.000 1.032 41 S CA 1.633 59.823 58.200 -0.018 0.000 1.005 41 S CB -0.126 63.078 63.200 0.007 0.000 0.867 41 S HN 0.478 nan 8.310 nan 0.000 0.449 42 E N 0.027 120.182 120.200 -0.075 0.000 2.058 42 E HA -0.117 4.237 4.350 0.007 0.000 0.194 42 E C 2.140 178.656 176.600 -0.141 0.000 0.997 42 E CA 1.522 57.865 56.400 -0.094 0.000 0.801 42 E CB -0.252 29.394 29.700 -0.090 0.000 0.746 42 E HN 0.371 nan 8.360 nan 0.000 0.450 43 V N 1.490 121.245 119.914 -0.264 0.000 2.343 43 V HA -0.266 3.858 4.120 0.007 0.000 0.247 43 V C 2.004 178.090 176.094 -0.013 0.000 1.051 43 V CA 1.895 64.079 62.300 -0.194 0.000 1.036 43 V CB -0.453 31.198 31.823 -0.287 0.000 0.654 43 V HN 0.258 nan 8.190 nan 0.000 0.451 44 E N -0.300 119.889 120.200 -0.019 0.000 2.204 44 E HA -0.187 4.167 4.350 0.007 0.000 0.195 44 E C 2.188 178.794 176.600 0.010 0.000 0.990 44 E CA 0.824 57.231 56.400 0.012 0.000 0.821 44 E CB -0.099 29.598 29.700 -0.005 0.000 0.750 44 E HN 0.531 nan 8.360 nan 0.000 0.477 45 R N -0.753 119.744 120.500 -0.004 0.000 2.317 45 R HA 0.083 4.427 4.340 0.007 0.000 0.208 45 R C 0.952 177.257 176.300 0.008 0.000 0.914 45 R CA 0.455 56.555 56.100 0.000 0.000 1.060 45 R CB 0.707 31.004 30.300 -0.006 0.000 1.015 45 R HN 0.192 nan 8.270 nan 0.000 0.498 46 G N 1.421 110.231 108.800 0.016 0.000 2.153 46 G HA2 -0.262 3.702 3.960 0.007 0.000 0.252 46 G HA3 -0.262 3.702 3.960 0.007 0.000 0.252 46 G C 0.226 175.125 174.900 -0.002 0.000 0.994 46 G CA 0.506 45.619 45.100 0.021 0.000 0.698 46 G HN 0.300 nan 8.290 nan 0.000 0.521 47 D N -0.427 119.961 120.400 -0.020 0.000 2.317 47 D HA 0.061 4.705 4.640 0.007 0.000 0.211 47 D C 1.611 177.903 176.300 -0.014 0.000 0.966 47 D CA 0.651 54.642 54.000 -0.014 0.000 0.876 47 D CB 0.202 40.995 40.800 -0.012 0.000 0.927 47 D HN 0.374 nan 8.370 nan 0.000 0.519 48 R N 0.643 121.116 120.500 -0.045 0.000 2.668 48 R HA 0.247 4.591 4.340 0.007 0.000 0.279 48 R C -0.106 176.186 176.300 -0.013 0.000 0.976 48 R CA -0.638 55.453 56.100 -0.014 0.000 0.978 48 R CB 0.627 30.890 30.300 -0.062 0.000 1.133 48 R HN -0.149 nan 8.270 nan 0.000 0.484 49 N N 1.858 120.573 118.700 0.025 0.000 3.254 49 N HA 0.066 4.810 4.740 0.007 0.000 0.308 49 N C -0.128 175.372 175.510 -0.017 0.000 1.281 49 N CA -0.004 53.046 53.050 0.000 0.000 1.212 49 N CB -0.500 37.995 38.487 0.013 0.000 1.478 49 N HN 0.518 nan 8.380 nan 0.000 0.548 50 I N 0.736 121.257 120.570 -0.082 0.000 2.815 50 I HA -0.072 4.102 4.170 0.007 0.000 0.291 50 I C -0.015 176.023 176.117 -0.132 0.000 1.209 50 I CA 0.610 61.839 61.300 -0.117 0.000 1.431 50 I CB 0.336 38.144 38.000 -0.320 0.000 1.351 50 I HN 0.271 nan 8.210 nan 0.000 0.585 51 S N 6.038 121.699 115.700 -0.065 0.000 2.709 51 S HA 0.289 4.763 4.470 0.007 0.000 0.302 51 S C 0.446 175.045 174.600 -0.001 0.000 1.127 51 S CA -0.785 57.393 58.200 -0.037 0.000 0.905 51 S CB 1.652 64.844 63.200 -0.014 0.000 1.151 51 S HN 0.682 nan 8.310 nan 0.000 0.510 52 L N 1.602 122.843 121.223 0.029 0.000 2.021 52 L HA -0.120 4.224 4.340 0.007 0.000 0.215 52 L C 1.830 178.798 176.870 0.164 0.000 1.074 52 L CA 1.960 56.864 54.840 0.106 0.000 0.760 52 L CB -0.681 41.403 42.059 0.040 0.000 0.889 52 L HN 0.789 nan 8.230 nan 0.000 0.433 53 I N -0.472 120.136 120.570 0.064 0.000 2.142 53 I HA -0.304 3.870 4.170 0.007 0.000 0.240 53 I C 2.090 178.259 176.117 0.087 0.000 1.078 53 I CA 1.430 62.763 61.300 0.056 0.000 1.343 53 I CB -0.492 37.508 38.000 0.001 0.000 1.046 53 I HN 0.366 nan 8.210 nan 0.000 0.405 54 N N 0.760 119.494 118.700 0.057 0.000 2.244 54 N HA -0.088 4.656 4.740 0.007 0.000 0.183 54 N C 1.869 177.424 175.510 0.075 0.000 1.016 54 N CA 1.184 54.276 53.050 0.071 0.000 0.866 54 N CB -0.303 38.249 38.487 0.108 0.000 0.980 54 N HN 0.339 nan 8.380 nan 0.000 0.430 55 I N 0.376 120.974 120.570 0.047 0.000 2.118 55 I HA -0.310 3.864 4.170 0.007 0.000 0.241 55 I C 1.830 177.910 176.117 -0.062 0.000 1.070 55 I CA 1.442 62.739 61.300 -0.006 0.000 1.327 55 I CB -0.304 37.701 38.000 0.009 0.000 1.034 55 I HN 0.186 nan 8.210 nan 0.000 0.405 56 H N 0.564 119.651 119.070 0.028 0.000 2.389 56 H HA -0.088 4.472 4.556 0.006 0.000 0.299 56 H C 2.192 177.534 175.328 0.023 0.000 1.081 56 H CA 1.200 57.265 56.048 0.029 0.000 1.345 56 H CB -0.054 29.722 29.762 0.024 0.000 1.393 56 H HN 0.199 nan 8.280 nan 0.000 0.520 57 K N 0.107 120.577 120.400 0.117 0.000 2.057 57 K HA -0.105 4.219 4.320 0.007 0.000 0.207 57 K C 1.985 178.616 176.600 0.052 0.000 1.049 57 K CA 1.410 57.739 56.287 0.070 0.000 0.931 57 K CB -0.047 32.483 32.500 0.050 0.000 0.714 57 K HN 0.237 nan 8.250 nan 0.000 0.440 58 I N 0.473 121.070 120.570 0.044 0.000 2.202 58 I HA -0.325 3.849 4.170 0.007 0.000 0.242 58 I C 2.334 178.455 176.117 0.007 0.000 1.091 58 I CA 0.887 62.207 61.300 0.034 0.000 1.368 58 I CB -0.236 37.791 38.000 0.044 0.000 1.058 58 I HN 0.253 nan 8.210 nan 0.000 0.410 59 C N 0.646 119.922 119.300 -0.040 0.000 2.429 59 C HA -0.121 4.342 4.460 0.007 0.000 0.277 59 C C 3.176 178.180 174.990 0.024 0.000 1.262 59 C CA 0.899 59.903 59.018 -0.024 0.000 1.733 59 C CB -1.203 26.482 27.740 -0.092 0.000 2.010 59 C HN 0.595 nan 8.230 nan 0.000 0.483 60 A N 0.523 123.364 122.820 0.035 0.000 1.902 60 A HA 0.035 4.359 4.320 0.007 0.000 0.217 60 A C 2.357 179.964 177.584 0.040 0.000 1.181 60 A CA 2.070 54.136 52.037 0.048 0.000 0.623 60 A CB -0.855 18.181 19.000 0.061 0.000 0.818 60 A HN 0.580 nan 8.150 nan 0.000 0.443 61 A N -0.543 122.300 122.820 0.038 0.000 1.972 61 A HA 0.057 4.381 4.320 0.007 0.000 0.219 61 A C 1.876 179.480 177.584 0.033 0.000 1.169 61 A CA 1.332 53.390 52.037 0.035 0.000 0.635 61 A CB -0.448 18.575 19.000 0.037 0.000 0.810 61 A HN 0.466 nan 8.150 nan 0.000 0.446 62 L N -0.862 120.383 121.223 0.037 0.000 2.611 62 L HA 0.075 4.419 4.340 0.007 0.000 0.229 62 L C 0.418 177.309 176.870 0.035 0.000 1.137 62 L CA 0.291 55.153 54.840 0.037 0.000 0.901 62 L CB -0.275 41.813 42.059 0.048 0.000 1.098 62 L HN 0.393 nan 8.230 nan 0.000 0.456 63 D N 1.292 121.714 120.400 0.036 0.000 2.708 63 D HA -0.255 4.389 4.640 0.007 0.000 0.236 63 D C -0.345 175.978 176.300 0.039 0.000 1.146 63 D CA 0.694 54.715 54.000 0.034 0.000 0.662 63 D CB -0.784 40.032 40.800 0.026 0.000 1.059 63 D HN 0.334 nan 8.370 nan 0.000 0.428 64 I N -0.447 120.153 120.570 0.050 0.000 2.582 64 I HA 0.500 4.674 4.170 0.007 0.000 0.292 64 I C -2.299 173.861 176.117 0.073 0.000 1.066 64 I CA -2.482 58.855 61.300 0.061 0.000 1.053 64 I CB 1.897 39.943 38.000 0.077 0.000 1.241 64 I HN -0.224 nan 8.210 nan 0.000 0.421 65 P HA 0.161 nan 4.420 nan 0.000 0.271 65 P C 0.136 177.508 177.300 0.120 0.000 1.218 65 P CA -0.142 63.012 63.100 0.090 0.000 0.780 65 P CB 1.001 32.752 31.700 0.086 0.000 0.901 66 A N 2.792 125.668 122.820 0.094 0.000 1.940 66 A HA -0.219 4.104 4.320 0.007 0.000 0.219 66 A C 2.177 179.965 177.584 0.340 0.000 1.176 66 A CA 2.393 54.520 52.037 0.151 0.000 0.631 66 A CB -1.770 17.196 19.000 -0.055 0.000 0.814 66 A HN 0.635 nan 8.150 nan 0.000 0.446 67 S N -0.859 114.973 115.700 0.219 0.000 2.370 67 S HA -0.182 4.292 4.470 0.007 0.000 0.226 67 S C 1.819 176.547 174.600 0.215 0.000 1.033 67 S CA 2.046 60.369 58.200 0.206 0.000 1.011 67 S CB -1.249 62.022 63.200 0.119 0.000 0.852 67 S HN 0.509 nan 8.310 nan 0.000 0.457 68 T N 1.378 116.031 114.554 0.165 0.000 2.857 68 T HA 0.096 4.450 4.350 0.007 0.000 0.266 68 T C 1.250 176.006 174.700 0.094 0.000 1.048 68 T CA 1.115 63.278 62.100 0.106 0.000 1.139 68 T CB -0.549 68.360 68.868 0.069 0.000 0.874 68 T HN 0.462 nan 8.240 nan 0.000 0.455 69 F N 0.958 120.905 119.950 -0.004 0.000 2.069 69 F HA -0.121 4.409 4.527 0.005 0.000 0.298 69 F C 1.708 177.399 175.800 -0.182 0.000 1.113 69 F CA 1.469 59.385 58.000 -0.141 0.000 1.214 69 F CB -0.315 38.559 39.000 -0.210 0.000 0.978 69 F HN 0.098 nan 8.300 nan 0.000 0.474 70 F N 0.139 120.257 119.950 0.281 0.000 2.259 70 F HA -0.049 4.481 4.527 0.004 0.000 0.298 70 F C 2.603 178.438 175.800 0.058 0.000 1.088 70 F CA 1.267 59.389 58.000 0.203 0.000 1.358 70 F CB -0.596 38.520 39.000 0.194 0.000 1.040 70 F HN -0.148 nan 8.300 nan 0.000 0.505 71 R N 1.002 121.608 120.500 0.176 0.000 2.081 71 R HA -0.169 4.175 4.340 0.007 0.000 0.235 71 R C 2.028 178.319 176.300 -0.016 0.000 1.131 71 R CA 1.573 57.718 56.100 0.076 0.000 0.960 71 R CB -0.152 30.183 30.300 0.057 0.000 0.856 71 R HN 0.212 nan 8.270 nan 0.000 0.436 72 K N 0.100 120.437 120.400 -0.105 0.000 2.057 72 K HA -0.155 4.169 4.320 0.007 0.000 0.207 72 K C 2.155 178.625 176.600 -0.217 0.000 1.049 72 K CA 1.688 57.860 56.287 -0.192 0.000 0.931 72 K CB -0.165 32.151 32.500 -0.308 0.000 0.714 72 K HN 0.218 nan 8.250 nan 0.000 0.440 73 M N 1.225 120.665 119.600 -0.266 0.000 2.108 73 M HA -0.235 4.249 4.480 0.007 0.000 0.261 73 M C 1.558 177.826 176.300 -0.053 0.000 1.066 73 M CA 1.776 56.959 55.300 -0.194 0.000 1.107 73 M CB 0.052 32.549 32.600 -0.172 0.000 1.356 73 M HN 0.098 nan 8.290 nan 0.000 0.406 74 E N -0.261 119.944 120.200 0.008 0.000 2.204 74 E HA -0.194 4.160 4.350 0.007 0.000 0.194 74 E C 1.533 178.135 176.600 0.003 0.000 0.989 74 E CA 1.191 57.612 56.400 0.036 0.000 0.824 74 E CB -0.018 29.724 29.700 0.071 0.000 0.756 74 E HN 0.630 nan 8.360 nan 0.000 0.477 75 E N 0.781 120.966 120.200 -0.025 0.000 2.481 75 E HA -0.016 4.338 4.350 0.007 0.000 0.195 75 E C 0.214 176.789 176.600 -0.042 0.000 1.047 75 E CA -0.108 56.274 56.400 -0.031 0.000 0.867 75 E CB 0.250 29.925 29.700 -0.041 0.000 0.858 75 E HN 0.186 nan 8.360 nan 0.000 0.513 76 E N 1.284 121.452 120.200 -0.054 0.000 2.415 76 E HA 0.021 4.375 4.350 0.007 0.000 0.263 76 E C 0.402 176.982 176.600 -0.032 0.000 0.995 76 E CA 0.176 56.543 56.400 -0.056 0.000 0.915 76 E CB 0.304 29.963 29.700 -0.069 0.000 0.951 76 E HN 0.258 nan 8.360 nan 0.000 0.449 77 N N 0.000 118.682 118.700 -0.031 0.000 0.000 77 N HA 0.000 4.744 4.740 0.007 0.000 0.000 77 N CA 0.000 53.038 53.050 -0.020 0.000 0.000 77 N CB 0.000 38.475 38.487 -0.020 0.000 0.000 77 N HN 0.000 nan 8.380 nan 0.000 0.000