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 3bey_1_F DATA FIRST_RESID 4 DATA SEQUENCE GADRFLEELP EVAESFKNFR EAVRSEGKLT EREKLLISVA CSVAVRCDAC DATA SEQUENCE TRRHAEEALE AGITEGELAE AAAVAALIRA GSAXNTASAI FR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.915 174.900 0.025 0.000 0.946 4 G CA 0.000 45.110 45.100 0.017 0.000 0.502 5 A N 0.138 122.991 122.820 0.055 0.000 2.487 5 A HA 0.333 4.652 4.320 -0.002 0.000 0.192 5 A C 1.069 178.745 177.584 0.154 0.000 1.709 5 A CA 1.110 53.202 52.037 0.091 0.000 1.105 5 A CB -0.252 18.790 19.000 0.069 0.000 1.081 5 A HN 0.472 nan 8.150 nan 0.000 0.445 6 D N -0.214 120.252 120.400 0.110 0.000 2.271 6 D HA -0.033 4.606 4.640 -0.002 0.000 0.206 6 D C 1.658 178.009 176.300 0.085 0.000 0.967 6 D CA 1.038 55.096 54.000 0.097 0.000 0.867 6 D CB -0.044 40.794 40.800 0.064 0.000 0.960 6 D HN 0.212 nan 8.370 nan 0.000 0.509 7 R N 0.019 120.573 120.500 0.091 0.000 2.096 7 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 7 R C 1.783 178.145 176.300 0.103 0.000 1.127 7 R CA 1.204 57.350 56.100 0.077 0.000 0.968 7 R CB -1.302 29.041 30.300 0.071 0.000 0.861 7 R HN 0.320 nan 8.270 nan 0.000 0.440 8 F N 0.865 120.811 119.950 -0.008 0.000 2.046 8 F HA -0.156 4.366 4.527 -0.009 0.000 0.297 8 F C 1.661 177.453 175.800 -0.014 0.000 1.123 8 F CA 1.865 59.853 58.000 -0.019 0.000 1.199 8 F CB -0.667 38.310 39.000 -0.039 0.000 0.972 8 F HN 0.053 nan 8.300 nan 0.000 0.474 9 L N 0.229 121.300 121.223 -0.252 0.000 2.081 9 L HA -0.242 4.096 4.340 -0.002 0.000 0.212 9 L C 2.458 179.197 176.870 -0.218 0.000 1.080 9 L CA 1.771 56.417 54.840 -0.322 0.000 0.754 9 L CB -1.120 40.910 42.059 -0.048 0.000 0.893 9 L HN 0.254 nan 8.230 nan 0.000 0.433 10 E N 0.791 120.925 120.200 -0.109 0.000 2.065 10 E HA -0.282 4.066 4.350 -0.002 0.000 0.201 10 E C 2.016 178.562 176.600 -0.090 0.000 1.016 10 E CA 1.868 58.227 56.400 -0.068 0.000 0.818 10 E CB -0.112 29.572 29.700 -0.026 0.000 0.749 10 E HN 0.352 nan 8.360 nan 0.000 0.453 11 E N -0.366 119.767 120.200 -0.111 0.000 2.097 11 E HA -0.134 4.215 4.350 -0.002 0.000 0.196 11 E C 0.220 176.750 176.600 -0.115 0.000 1.000 11 E CA 0.741 57.084 56.400 -0.096 0.000 0.804 11 E CB -0.132 29.520 29.700 -0.081 0.000 0.740 11 E HN 0.267 nan 8.360 nan 0.000 0.454 12 L N 2.836 123.947 121.223 -0.188 0.000 2.360 12 L HA 0.183 4.521 4.340 -0.002 0.000 0.265 12 L C -1.517 175.280 176.870 -0.122 0.000 1.066 12 L CA -1.666 53.082 54.840 -0.153 0.000 0.929 12 L CB 0.233 42.171 42.059 -0.202 0.000 1.306 12 L HN -0.132 nan 8.230 nan 0.000 0.434 13 P HA -0.188 nan 4.420 nan 0.000 0.214 13 P C 0.927 178.209 177.300 -0.030 0.000 1.163 13 P CA 1.466 64.538 63.100 -0.046 0.000 0.889 13 P CB 0.710 32.392 31.700 -0.030 0.000 0.790 14 E N -0.026 120.158 120.200 -0.026 0.000 2.058 14 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 14 E C 2.210 178.811 176.600 0.001 0.000 0.997 14 E CA 1.002 57.397 56.400 -0.009 0.000 0.801 14 E CB -1.524 28.170 29.700 -0.009 0.000 0.746 14 E HN 0.049 nan 8.360 nan 0.000 0.450 15 V N 1.067 120.969 119.914 -0.020 0.000 2.407 15 V HA -0.276 3.842 4.120 -0.002 0.000 0.248 15 V C 2.197 178.312 176.094 0.036 0.000 1.055 15 V CA 1.742 64.039 62.300 -0.004 0.000 1.049 15 V CB -0.965 30.821 31.823 -0.062 0.000 0.662 15 V HN 0.346 nan 8.190 nan 0.000 0.455 16 A N 1.092 123.903 122.820 -0.015 0.000 1.865 16 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 16 A C 2.287 179.938 177.584 0.113 0.000 1.191 16 A CA 2.012 54.072 52.037 0.038 0.000 0.623 16 A CB -0.584 18.399 19.000 -0.028 0.000 0.826 16 A HN 0.767 nan 8.150 nan 0.000 0.444 17 E N -0.734 119.504 120.200 0.063 0.000 2.204 17 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 17 E C 1.986 178.632 176.600 0.077 0.000 0.989 17 E CA 1.403 57.838 56.400 0.058 0.000 0.824 17 E CB -0.394 29.325 29.700 0.031 0.000 0.756 17 E HN 0.448 nan 8.360 nan 0.000 0.477 18 S N -0.326 115.432 115.700 0.096 0.000 2.383 18 S HA -0.116 4.353 4.470 -0.002 0.000 0.227 18 S C 1.468 176.181 174.600 0.189 0.000 1.026 18 S CA 0.762 59.029 58.200 0.111 0.000 0.981 18 S CB -0.428 62.827 63.200 0.091 0.000 0.818 18 S HN 0.473 nan 8.310 nan 0.000 0.472 19 F N 2.378 122.382 119.950 0.089 0.000 2.234 19 F HA 0.215 4.742 4.527 -0.001 0.000 0.296 19 F C 2.077 177.975 175.800 0.164 0.000 1.089 19 F CA 1.476 59.572 58.000 0.159 0.000 1.343 19 F CB -0.446 38.642 39.000 0.146 0.000 1.040 19 F HN 0.138 nan 8.300 nan 0.000 0.498 20 K N 0.436 120.840 120.400 0.007 0.000 2.097 20 K HA -0.206 4.112 4.320 -0.002 0.000 0.206 20 K C 1.733 178.268 176.600 -0.107 0.000 1.049 20 K CA 1.969 58.199 56.287 -0.094 0.000 0.933 20 K CB -0.392 32.114 32.500 0.010 0.000 0.717 20 K HN 0.412 nan 8.250 nan 0.000 0.442 21 N N -0.276 118.411 118.700 -0.022 0.000 2.084 21 N HA -0.160 4.579 4.740 -0.002 0.000 0.190 21 N C 1.726 177.241 175.510 0.008 0.000 1.030 21 N CA 1.315 54.367 53.050 0.002 0.000 0.849 21 N CB -0.206 38.307 38.487 0.044 0.000 1.012 21 N HN 0.167 nan 8.380 nan 0.000 0.423 22 F N 2.156 122.019 119.950 -0.145 0.000 2.102 22 F HA -0.168 4.362 4.527 0.005 0.000 0.298 22 F C 2.677 178.340 175.800 -0.228 0.000 1.105 22 F CA 1.101 59.009 58.000 -0.152 0.000 1.239 22 F CB 0.020 38.948 39.000 -0.120 0.000 0.991 22 F HN -0.114 nan 8.300 nan 0.000 0.474 23 R N 0.394 120.573 120.500 -0.535 0.000 2.091 23 R HA -0.251 4.088 4.340 -0.002 0.000 0.238 23 R C 2.165 178.253 176.300 -0.355 0.000 1.136 23 R CA 2.002 57.752 56.100 -0.584 0.000 0.959 23 R CB -0.435 29.530 30.300 -0.558 0.000 0.856 23 R HN 0.336 nan 8.270 nan 0.000 0.437 24 E N 0.225 120.286 120.200 -0.232 0.000 2.107 24 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 24 E C 1.710 178.228 176.600 -0.137 0.000 0.982 24 E CA 1.516 57.830 56.400 -0.144 0.000 0.809 24 E CB -0.215 29.433 29.700 -0.087 0.000 0.756 24 E HN 0.444 nan 8.360 nan 0.000 0.459 25 A N 0.389 123.127 122.820 -0.137 0.000 1.940 25 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 25 A C 2.434 179.932 177.584 -0.143 0.000 1.176 25 A CA 2.151 54.131 52.037 -0.095 0.000 0.631 25 A CB -0.962 18.029 19.000 -0.016 0.000 0.814 25 A HN 0.347 nan 8.150 nan 0.000 0.446 26 V N -2.890 116.859 119.914 -0.274 0.000 2.535 26 V HA -0.034 4.085 4.120 -0.002 0.000 0.246 26 V C 2.141 178.128 176.094 -0.178 0.000 1.045 26 V CA 1.600 63.746 62.300 -0.255 0.000 1.058 26 V CB -0.835 30.739 31.823 -0.415 0.000 0.689 26 V HN 0.454 nan 8.190 nan 0.000 0.461 27 R N 1.946 122.338 120.500 -0.179 0.000 2.115 27 R HA 0.009 4.347 4.340 -0.002 0.000 0.230 27 R C 1.464 177.715 176.300 -0.082 0.000 1.111 27 R CA 1.491 57.521 56.100 -0.117 0.000 0.976 27 R CB -0.259 29.978 30.300 -0.105 0.000 0.870 27 R HN 0.736 nan 8.270 nan 0.000 0.445 28 S N 0.718 116.370 115.700 -0.080 0.000 2.497 28 S HA 0.204 4.672 4.470 -0.002 0.000 0.193 28 S C -0.679 173.892 174.600 -0.047 0.000 1.360 28 S CA -0.798 57.370 58.200 -0.054 0.000 1.204 28 S CB 0.789 63.962 63.200 -0.046 0.000 1.171 28 S HN 0.027 nan 8.310 nan 0.000 0.502 29 E N 1.132 121.303 120.200 -0.048 0.000 2.158 29 E HA 0.633 4.981 4.350 -0.002 0.000 0.271 29 E C 1.051 177.634 176.600 -0.028 0.000 0.911 29 E CA -0.504 55.874 56.400 -0.037 0.000 0.767 29 E CB 0.979 30.653 29.700 -0.044 0.000 1.120 29 E HN 0.299 nan 8.360 nan 0.000 0.405 30 G N 4.251 113.039 108.800 -0.020 0.000 2.534 30 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 30 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 30 G C 1.001 175.893 174.900 -0.014 0.000 1.128 30 G CA 0.142 45.233 45.100 -0.016 0.000 0.784 30 G HN 0.412 nan 8.290 nan 0.000 0.542 31 K N -0.313 120.079 120.400 -0.013 0.000 2.280 31 K HA 0.096 4.414 4.320 -0.002 0.000 0.202 31 K C 0.783 177.375 176.600 -0.013 0.000 1.047 31 K CA 0.469 56.750 56.287 -0.011 0.000 0.942 31 K CB -0.134 32.360 32.500 -0.009 0.000 0.739 31 K HN 0.313 nan 8.250 nan 0.000 0.457 32 L N 0.612 121.825 121.223 -0.017 0.000 2.388 32 L HA 0.212 4.551 4.340 -0.002 0.000 0.264 32 L C 0.301 177.160 176.870 -0.019 0.000 0.998 32 L CA -0.925 53.904 54.840 -0.018 0.000 0.817 32 L CB 2.102 44.148 42.059 -0.022 0.000 1.338 32 L HN -0.047 nan 8.230 nan 0.000 0.414 33 T N -2.862 111.682 114.554 -0.016 0.000 2.860 33 T HA 0.047 4.395 4.350 -0.002 0.000 0.299 33 T C 0.861 175.550 174.700 -0.018 0.000 1.045 33 T CA -0.317 61.775 62.100 -0.015 0.000 1.071 33 T CB 1.559 70.420 68.868 -0.011 0.000 0.985 33 T HN 0.708 nan 8.240 nan 0.000 0.537 34 E N 0.799 120.989 120.200 -0.016 0.000 2.058 34 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 34 E C 2.324 178.916 176.600 -0.014 0.000 0.997 34 E CA 1.532 57.922 56.400 -0.017 0.000 0.801 34 E CB -0.232 29.460 29.700 -0.012 0.000 0.746 34 E HN 0.730 nan 8.360 nan 0.000 0.450 35 R N 0.292 120.786 120.500 -0.011 0.000 2.091 35 R HA -0.198 4.141 4.340 -0.002 0.000 0.238 35 R C 2.082 178.375 176.300 -0.012 0.000 1.136 35 R CA 1.953 58.048 56.100 -0.008 0.000 0.959 35 R CB -0.189 30.108 30.300 -0.006 0.000 0.856 35 R HN 0.274 nan 8.270 nan 0.000 0.437 36 E N 0.094 120.285 120.200 -0.015 0.000 2.072 36 E HA -0.169 4.179 4.350 -0.002 0.000 0.191 36 E C 2.030 178.614 176.600 -0.027 0.000 0.985 36 E CA 1.331 57.720 56.400 -0.018 0.000 0.801 36 E CB 0.084 29.773 29.700 -0.017 0.000 0.750 36 E HN 0.321 nan 8.360 nan 0.000 0.452 37 K N 0.388 120.769 120.400 -0.031 0.000 2.148 37 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 37 K C 2.089 178.658 176.600 -0.051 0.000 1.050 37 K CA 0.754 57.013 56.287 -0.046 0.000 0.942 37 K CB 0.014 32.485 32.500 -0.049 0.000 0.724 37 K HN 0.112 nan 8.250 nan 0.000 0.446 38 L N 0.660 121.865 121.223 -0.030 0.000 2.109 38 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 38 L C 2.186 179.043 176.870 -0.021 0.000 1.086 38 L CA 0.822 55.652 54.840 -0.017 0.000 0.760 38 L CB -0.308 41.753 42.059 0.005 0.000 0.910 38 L HN 0.165 nan 8.230 nan 0.000 0.437 39 L N -0.362 120.849 121.223 -0.020 0.000 2.056 39 L HA -0.207 4.131 4.340 -0.002 0.000 0.207 39 L C 2.442 179.294 176.870 -0.031 0.000 1.078 39 L CA 1.330 56.160 54.840 -0.017 0.000 0.749 39 L CB -0.354 41.697 42.059 -0.013 0.000 0.901 39 L HN 0.233 nan 8.230 nan 0.000 0.433 40 I N -0.948 119.595 120.570 -0.045 0.000 2.394 40 I HA -0.215 3.953 4.170 -0.002 0.000 0.251 40 I C 2.508 178.568 176.117 -0.094 0.000 1.136 40 I CA 0.797 62.063 61.300 -0.056 0.000 1.425 40 I CB -0.173 37.794 38.000 -0.055 0.000 1.079 40 I HN 0.149 nan 8.210 nan 0.000 0.425 41 S N 0.367 115.980 115.700 -0.145 0.000 2.368 41 S HA -0.107 4.362 4.470 -0.002 0.000 0.224 41 S C 2.123 176.599 174.600 -0.207 0.000 1.029 41 S CA 1.053 59.071 58.200 -0.303 0.000 0.988 41 S CB -0.204 62.699 63.200 -0.494 0.000 0.838 41 S HN 0.216 nan 8.310 nan 0.000 0.462 42 V N 2.139 122.013 119.914 -0.067 0.000 2.307 42 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 42 V C 2.697 178.792 176.094 0.002 0.000 1.045 42 V CA 1.689 63.998 62.300 0.014 0.000 1.024 42 V CB -1.277 30.565 31.823 0.033 0.000 0.651 42 V HN 0.529 nan 8.190 nan 0.000 0.449 43 A N -0.862 121.949 122.820 -0.014 0.000 1.883 43 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 43 A C 2.352 179.930 177.584 -0.010 0.000 1.186 43 A CA 2.350 54.382 52.037 -0.008 0.000 0.624 43 A CB -1.202 17.791 19.000 -0.012 0.000 0.822 43 A HN 0.596 nan 8.150 nan 0.000 0.444 44 C N -0.685 118.599 119.300 -0.026 0.000 2.425 44 C HA -0.042 4.416 4.460 -0.002 0.000 0.277 44 C C 3.245 178.234 174.990 -0.001 0.000 1.280 44 C CA 1.216 60.223 59.018 -0.019 0.000 1.744 44 C CB -1.271 26.447 27.740 -0.038 0.000 1.989 44 C HN 0.623 nan 8.230 nan 0.000 0.491 45 S N 0.666 116.369 115.700 0.005 0.000 2.382 45 S HA -0.134 4.335 4.470 -0.002 0.000 0.228 45 S C 1.864 176.488 174.600 0.040 0.000 1.027 45 S CA 1.431 59.662 58.200 0.052 0.000 0.991 45 S CB -0.262 63.009 63.200 0.119 0.000 0.823 45 S HN 0.519 nan 8.310 nan 0.000 0.469 46 V N 1.735 121.665 119.914 0.027 0.000 2.323 46 V HA -0.094 4.024 4.120 -0.002 0.000 0.244 46 V C 2.637 178.740 176.094 0.015 0.000 1.041 46 V CA 1.472 63.785 62.300 0.021 0.000 1.025 46 V CB -1.164 30.669 31.823 0.017 0.000 0.656 46 V HN 0.519 nan 8.190 nan 0.000 0.451 47 A N -0.211 122.616 122.820 0.011 0.000 1.940 47 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 47 A C 2.219 179.809 177.584 0.011 0.000 1.176 47 A CA 2.171 54.213 52.037 0.009 0.000 0.631 47 A CB -0.580 18.424 19.000 0.006 0.000 0.814 47 A HN 0.376 nan 8.150 nan 0.000 0.446 48 V N -0.970 118.952 119.914 0.014 0.000 3.541 48 V HA 0.005 4.123 4.120 -0.002 0.000 0.267 48 V C 0.784 176.887 176.094 0.014 0.000 1.213 48 V CA 0.757 63.065 62.300 0.015 0.000 1.149 48 V CB -1.108 30.727 31.823 0.020 0.000 0.822 48 V HN 0.645 nan 8.190 nan 0.000 0.462 49 R N -0.975 119.534 120.500 0.015 0.000 3.423 49 R HA -0.199 4.139 4.340 -0.002 0.000 0.271 49 R C 0.083 176.391 176.300 0.015 0.000 1.093 49 R CA 0.730 56.838 56.100 0.013 0.000 0.730 49 R CB -2.272 28.032 30.300 0.008 0.000 1.190 49 R HN 0.532 nan 8.270 nan 0.000 0.437 50 C N 0.254 119.569 119.300 0.024 0.000 2.239 50 C HA 0.258 4.716 4.460 -0.002 0.000 0.323 50 C C 1.588 176.596 174.990 0.030 0.000 1.205 50 C CA -0.771 58.261 59.018 0.025 0.000 1.584 50 C CB 0.561 28.322 27.740 0.035 0.000 2.201 50 C HN 0.459 nan 8.230 nan 0.000 0.475 51 D N 3.115 123.525 120.400 0.017 0.000 2.092 51 D HA -0.087 4.552 4.640 -0.002 0.000 0.193 51 D C 2.211 178.518 176.300 0.013 0.000 0.994 51 D CA 2.138 56.147 54.000 0.015 0.000 0.828 51 D CB 0.090 40.894 40.800 0.007 0.000 0.963 51 D HN 0.784 nan 8.370 nan 0.000 0.450 52 A N 0.094 122.917 122.820 0.005 0.000 1.892 52 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 52 A C 2.454 180.029 177.584 -0.014 0.000 1.188 52 A CA 1.767 53.800 52.037 -0.008 0.000 0.631 52 A CB -1.136 17.858 19.000 -0.011 0.000 0.822 52 A HN 0.435 nan 8.150 nan 0.000 0.447 53 C N -1.191 118.121 119.300 0.019 0.000 2.413 53 C HA -0.106 4.353 4.460 -0.002 0.000 0.276 53 C C 3.005 178.063 174.990 0.113 0.000 1.236 53 C CA 1.483 60.541 59.018 0.067 0.000 1.735 53 C CB -1.755 26.085 27.740 0.168 0.000 2.031 53 C HN 0.651 nan 8.230 nan 0.000 0.474 54 T N 0.394 115.007 114.554 0.098 0.000 2.652 54 T HA -0.186 4.162 4.350 -0.002 0.000 0.267 54 T C 2.175 176.907 174.700 0.054 0.000 1.039 54 T CA 1.276 63.431 62.100 0.091 0.000 1.153 54 T CB -0.305 68.595 68.868 0.054 0.000 0.863 54 T HN 0.382 nan 8.240 nan 0.000 0.428 55 R N 1.114 121.624 120.500 0.017 0.000 2.094 55 R HA -0.016 4.323 4.340 -0.002 0.000 0.239 55 R C 2.621 178.904 176.300 -0.027 0.000 1.137 55 R CA 1.516 57.615 56.100 -0.003 0.000 0.943 55 R CB -0.462 29.831 30.300 -0.010 0.000 0.850 55 R HN 0.442 nan 8.270 nan 0.000 0.433 56 R N -0.715 119.735 120.500 -0.084 0.000 2.082 56 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 56 R C 2.252 178.454 176.300 -0.165 0.000 1.136 56 R CA 1.470 57.471 56.100 -0.166 0.000 0.935 56 R CB -0.697 29.423 30.300 -0.300 0.000 0.842 56 R HN 0.464 nan 8.270 nan 0.000 0.430 57 H N 0.246 119.322 119.070 0.010 0.000 2.387 57 H HA -0.012 4.542 4.556 -0.003 0.000 0.299 57 H C 2.093 177.423 175.328 0.003 0.000 1.090 57 H CA 1.404 57.455 56.048 0.006 0.000 1.332 57 H CB -0.282 29.484 29.762 0.006 0.000 1.386 57 H HN 0.317 nan 8.280 nan 0.000 0.516 58 A N 1.176 124.058 122.820 0.103 0.000 1.858 58 A HA -0.203 4.115 4.320 -0.002 0.000 0.216 58 A C 2.417 180.022 177.584 0.035 0.000 1.190 58 A CA 1.842 53.915 52.037 0.059 0.000 0.617 58 A CB -0.373 18.651 19.000 0.040 0.000 0.827 58 A HN 0.329 nan 8.150 nan 0.000 0.443 59 E N 0.186 120.396 120.200 0.017 0.000 2.070 59 E HA -0.243 4.105 4.350 -0.002 0.000 0.197 59 E C 1.946 178.552 176.600 0.010 0.000 1.004 59 E CA 1.931 58.334 56.400 0.006 0.000 0.805 59 E CB -0.336 29.359 29.700 -0.008 0.000 0.744 59 E HN 0.710 nan 8.360 nan 0.000 0.451 60 E N -0.863 119.347 120.200 0.016 0.000 2.153 60 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 60 E C 1.873 178.489 176.600 0.027 0.000 0.988 60 E CA 0.920 57.334 56.400 0.022 0.000 0.811 60 E CB -0.196 29.527 29.700 0.038 0.000 0.746 60 E HN 0.338 nan 8.360 nan 0.000 0.466 61 A N 1.005 123.847 122.820 0.036 0.000 1.898 61 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 61 A C 2.061 179.655 177.584 0.017 0.000 1.181 61 A CA 0.880 52.934 52.037 0.028 0.000 0.620 61 A CB -0.417 18.602 19.000 0.033 0.000 0.819 61 A HN 0.254 nan 8.150 nan 0.000 0.442 62 L N 0.152 121.385 121.223 0.016 0.000 2.046 62 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 62 L C 2.390 179.265 176.870 0.008 0.000 1.077 62 L CA 1.700 56.547 54.840 0.010 0.000 0.747 62 L CB -1.632 40.432 42.059 0.009 0.000 0.896 62 L HN 0.381 nan 8.230 nan 0.000 0.432 63 E N -0.169 120.035 120.200 0.008 0.000 2.204 63 E HA -0.089 4.260 4.350 -0.002 0.000 0.195 63 E C 2.047 178.650 176.600 0.005 0.000 0.990 63 E CA 1.122 57.525 56.400 0.005 0.000 0.821 63 E CB -0.190 29.513 29.700 0.004 0.000 0.750 63 E HN 0.416 nan 8.360 nan 0.000 0.477 64 A N -0.468 122.355 122.820 0.006 0.000 2.251 64 A HA 0.394 4.713 4.320 -0.002 0.000 0.209 64 A C 1.666 179.252 177.584 0.003 0.000 1.187 64 A CA 1.054 53.094 52.037 0.005 0.000 0.823 64 A CB -0.014 18.989 19.000 0.006 0.000 0.846 64 A HN 0.276 nan 8.150 nan 0.000 0.486 65 G N -0.741 108.062 108.800 0.004 0.000 2.259 65 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 65 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 65 G C 0.236 175.138 174.900 0.004 0.000 1.001 65 G CA -0.093 45.009 45.100 0.003 0.000 0.627 65 G HN 0.420 nan 8.290 nan 0.000 0.501 66 I N 2.947 123.520 120.570 0.005 0.000 2.752 66 I HA 0.339 4.508 4.170 -0.002 0.000 0.287 66 I C 1.571 177.691 176.117 0.006 0.000 1.188 66 I CA 0.752 62.056 61.300 0.005 0.000 1.427 66 I CB 0.871 38.875 38.000 0.007 0.000 1.365 66 I HN 0.396 nan 8.210 nan 0.000 0.585 67 T N 1.106 115.663 114.554 0.005 0.000 2.862 67 T HA 0.257 4.606 4.350 -0.002 0.000 0.276 67 T C 0.892 175.596 174.700 0.006 0.000 0.974 67 T CA -0.639 61.464 62.100 0.005 0.000 0.966 67 T CB 1.287 70.157 68.868 0.004 0.000 1.072 67 T HN 0.656 nan 8.240 nan 0.000 0.538 68 E N 0.807 121.011 120.200 0.006 0.000 2.038 68 E HA -0.036 4.312 4.350 -0.002 0.000 0.195 68 E C 2.360 178.964 176.600 0.006 0.000 1.000 68 E CA 1.212 57.616 56.400 0.007 0.000 0.803 68 E CB -0.932 28.772 29.700 0.006 0.000 0.750 68 E HN 0.864 nan 8.360 nan 0.000 0.448 69 G N 1.234 110.037 108.800 0.005 0.000 2.469 69 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.220 69 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.220 69 G C 1.298 176.201 174.900 0.004 0.000 1.136 69 G CA 1.075 46.178 45.100 0.004 0.000 0.759 69 G HN 0.243 nan 8.290 nan 0.000 0.562 70 E N -0.154 120.049 120.200 0.004 0.000 2.106 70 E HA 0.035 4.384 4.350 -0.002 0.000 0.192 70 E C 2.556 179.159 176.600 0.005 0.000 0.984 70 E CA 0.329 56.731 56.400 0.004 0.000 0.806 70 E CB -0.125 29.577 29.700 0.003 0.000 0.750 70 E HN 0.395 nan 8.360 nan 0.000 0.458 71 L N 0.443 121.671 121.223 0.007 0.000 2.072 71 L HA -0.078 4.261 4.340 -0.002 0.000 0.205 71 L C 2.571 179.446 176.870 0.009 0.000 1.079 71 L CA 0.789 55.635 54.840 0.010 0.000 0.752 71 L CB -0.460 41.607 42.059 0.014 0.000 0.906 71 L HN 0.144 nan 8.230 nan 0.000 0.436 72 A N -0.603 122.221 122.820 0.008 0.000 2.019 72 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 72 A C 2.269 179.856 177.584 0.006 0.000 1.164 72 A CA 1.434 53.476 52.037 0.007 0.000 0.644 72 A CB -0.318 18.686 19.000 0.006 0.000 0.805 72 A HN 0.311 nan 8.150 nan 0.000 0.449 73 E N -0.034 120.169 120.200 0.005 0.000 2.112 73 E HA -0.025 4.323 4.350 -0.002 0.000 0.190 73 E C 2.305 178.907 176.600 0.003 0.000 0.979 73 E CA 1.020 57.422 56.400 0.003 0.000 0.814 73 E CB -0.305 29.397 29.700 0.002 0.000 0.762 73 E HN 0.495 nan 8.360 nan 0.000 0.460 74 A N 1.361 124.183 122.820 0.003 0.000 1.858 74 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 74 A C 2.439 180.024 177.584 0.003 0.000 1.190 74 A CA 2.297 54.335 52.037 0.001 0.000 0.617 74 A CB -0.784 18.217 19.000 0.001 0.000 0.827 74 A HN 0.295 nan 8.150 nan 0.000 0.443 75 A N -0.230 122.594 122.820 0.006 0.000 1.940 75 A HA 0.130 4.448 4.320 -0.002 0.000 0.219 75 A C 2.489 180.076 177.584 0.006 0.000 1.176 75 A CA 2.167 54.208 52.037 0.007 0.000 0.631 75 A CB -1.008 17.998 19.000 0.010 0.000 0.814 75 A HN 1.109 nan 8.150 nan 0.000 0.446 76 A N -0.443 122.381 122.820 0.005 0.000 1.883 76 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 76 A C 2.205 179.792 177.584 0.004 0.000 1.186 76 A CA 1.906 53.946 52.037 0.005 0.000 0.624 76 A CB -1.029 17.973 19.000 0.004 0.000 0.822 76 A HN 0.460 nan 8.150 nan 0.000 0.444 77 V N -0.141 119.775 119.914 0.003 0.000 2.392 77 V HA -0.263 3.856 4.120 -0.002 0.000 0.249 77 V C 2.999 179.095 176.094 0.003 0.000 1.059 77 V CA 1.911 64.212 62.300 0.003 0.000 1.051 77 V CB -1.281 30.542 31.823 0.001 0.000 0.658 77 V HN 0.632 nan 8.190 nan 0.000 0.455 78 A N 0.030 122.852 122.820 0.003 0.000 1.898 78 A HA -0.065 4.253 4.320 -0.002 0.000 0.216 78 A C 2.445 180.032 177.584 0.006 0.000 1.181 78 A CA 1.935 53.975 52.037 0.004 0.000 0.620 78 A CB -0.729 18.274 19.000 0.005 0.000 0.819 78 A HN 0.557 nan 8.150 nan 0.000 0.442 79 A N -0.410 122.413 122.820 0.006 0.000 1.902 79 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 79 A C 2.139 179.727 177.584 0.006 0.000 1.181 79 A CA 1.741 53.782 52.037 0.006 0.000 0.623 79 A CB -0.667 18.337 19.000 0.006 0.000 0.818 79 A HN 0.668 nan 8.150 nan 0.000 0.443 80 L N -0.402 120.825 121.223 0.006 0.000 1.970 80 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 80 L C 2.191 179.065 176.870 0.007 0.000 1.071 80 L CA 2.030 56.874 54.840 0.007 0.000 0.751 80 L CB -0.557 41.505 42.059 0.006 0.000 0.889 80 L HN 0.314 nan 8.230 nan 0.000 0.432 81 I N -0.391 120.183 120.570 0.007 0.000 2.264 81 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 81 I C 2.673 178.795 176.117 0.008 0.000 1.111 81 I CA 1.325 62.629 61.300 0.007 0.000 1.382 81 I CB -0.483 37.521 38.000 0.006 0.000 1.060 81 I HN 0.223 nan 8.210 nan 0.000 0.418 82 R N -0.139 120.366 120.500 0.007 0.000 2.096 82 R HA -0.127 4.211 4.340 -0.002 0.000 0.235 82 R C 2.293 178.598 176.300 0.008 0.000 1.127 82 R CA 1.449 57.554 56.100 0.007 0.000 0.968 82 R CB -0.437 29.867 30.300 0.007 0.000 0.861 82 R HN 0.407 nan 8.270 nan 0.000 0.440 83 A N 0.178 123.004 122.820 0.009 0.000 1.898 83 A HA 0.007 4.325 4.320 -0.002 0.000 0.214 83 A C 2.329 179.921 177.584 0.013 0.000 1.183 83 A CA 1.385 53.428 52.037 0.010 0.000 0.622 83 A CB -0.877 18.129 19.000 0.010 0.000 0.824 83 A HN 0.445 nan 8.150 nan 0.000 0.444 84 G N 0.322 109.130 108.800 0.013 0.000 2.442 84 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.219 84 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.219 84 G C 1.883 176.793 174.900 0.016 0.000 1.141 84 G CA 1.726 46.835 45.100 0.015 0.000 0.763 84 G HN 0.821 nan 8.290 nan 0.000 0.554 85 S N 0.509 116.217 115.700 0.013 0.000 2.447 85 S HA 0.437 4.905 4.470 -0.002 0.000 0.233 85 S C 1.490 176.098 174.600 0.013 0.000 1.006 85 S CA 0.689 58.896 58.200 0.013 0.000 0.957 85 S CB -0.147 63.059 63.200 0.010 0.000 0.773 85 S HN 0.636 nan 8.310 nan 0.000 0.507 89 T N 0.078 114.645 114.554 0.021 0.000 2.821 89 T HA 0.113 4.462 4.350 -0.002 0.000 0.267 89 T C 1.717 176.413 174.700 -0.006 0.000 1.046 89 T CA 1.352 63.456 62.100 0.006 0.000 1.139 89 T CB -0.461 68.406 68.868 -0.003 0.000 0.871 89 T HN 0.449 nan 8.240 nan 0.000 0.454 90 A N 1.332 124.151 122.820 -0.002 0.000 2.131 90 A HA -0.082 4.237 4.320 -0.002 0.000 0.220 90 A C 2.434 179.984 177.584 -0.056 0.000 1.158 90 A CA 1.426 53.438 52.037 -0.042 0.000 0.665 90 A CB -0.738 18.263 19.000 0.002 0.000 0.795 90 A HN 0.421 nan 8.150 nan 0.000 0.460 91 S N -0.483 115.260 115.700 0.072 0.000 2.507 91 S HA 0.074 4.543 4.470 -0.002 0.000 0.235 91 S C 1.883 176.531 174.600 0.080 0.000 0.988 91 S CA 0.737 59.052 58.200 0.192 0.000 0.944 91 S CB -0.204 63.095 63.200 0.165 0.000 0.762 91 S HN 0.784 nan 8.310 nan 0.000 0.526 92 A N 0.667 123.472 122.820 -0.024 0.000 2.206 92 A HA 0.222 4.541 4.320 -0.002 0.000 0.211 92 A C 1.742 179.253 177.584 -0.123 0.000 1.158 92 A CA 0.330 52.342 52.037 -0.042 0.000 0.761 92 A CB -0.454 18.524 19.000 -0.037 0.000 0.801 92 A HN 0.509 nan 8.150 nan 0.000 0.473 93 I N -1.538 118.856 120.570 -0.293 0.000 2.333 93 I HA -0.070 4.098 4.170 -0.002 0.000 0.246 93 I C 0.022 175.880 176.117 -0.432 0.000 1.106 93 I CA 0.384 61.418 61.300 -0.444 0.000 1.411 93 I CB -0.186 37.381 38.000 -0.722 0.000 1.082 93 I HN 0.237 nan 8.210 nan 0.000 0.420 94 F N 4.011 123.961 119.950 0.000 0.000 2.662 94 F HA 0.190 4.716 4.527 -0.002 0.000 0.343 94 F C 0.977 176.777 175.800 0.000 0.000 1.302 94 F CA -0.219 57.781 58.000 0.000 0.000 1.142 94 F CB -0.853 38.147 39.000 0.000 0.000 1.524 94 F HN 0.091 nan 8.300 nan 0.000 0.668 95 R N 0.000 120.552 120.500 0.087 0.000 2.786 95 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 95 R CA 0.000 56.134 56.100 0.057 0.000 0.921 95 R CB 0.000 30.309 30.300 0.016 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535