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 2jee_1_B DATA FIRST_RESID 3 DATA SEQUENCE MSLEVFEKLE AKVQQAIDTI TLLQMEIEEL KEKNNSLSQE VQNAQHQREE DATA SEQUENCE LERENNHLKE QQNGWQERLQ ALLGRMEEV 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.305 176.300 0.009 0.000 1.140 3 M CA 0.000 55.320 55.300 0.033 0.000 0.988 3 M CB 0.000 32.647 32.600 0.078 0.000 1.302 4 S N 2.852 118.567 115.700 0.026 0.000 2.584 4 S HA 0.244 4.714 4.470 -0.000 0.000 0.270 4 S C 0.873 175.495 174.600 0.037 0.000 1.346 4 S CA -0.746 57.462 58.200 0.014 0.000 1.018 4 S CB 1.163 64.376 63.200 0.022 0.000 0.899 4 S HN 0.880 nan 8.310 nan 0.000 0.542 5 L N 0.265 121.493 121.223 0.009 0.000 2.651 5 L HA -0.072 4.268 4.340 -0.000 0.000 0.236 5 L C 2.379 179.321 176.870 0.121 0.000 1.173 5 L CA 1.153 56.021 54.840 0.046 0.000 0.843 5 L CB -0.253 41.812 42.059 0.010 0.000 0.964 5 L HN 0.792 nan 8.230 nan 0.000 0.454 6 E N -1.004 119.252 120.200 0.093 0.000 2.110 6 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 6 E C 2.127 178.779 176.600 0.087 0.000 0.950 6 E CA 1.031 57.478 56.400 0.077 0.000 0.840 6 E CB 0.084 29.811 29.700 0.046 0.000 0.809 6 E HN 0.295 nan 8.360 nan 0.000 0.465 7 V N 1.828 121.798 119.914 0.094 0.000 2.255 7 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 7 V C 2.344 178.508 176.094 0.117 0.000 1.051 7 V CA 2.024 64.377 62.300 0.088 0.000 1.018 7 V CB -0.790 31.084 31.823 0.086 0.000 0.641 7 V HN 0.187 nan 8.190 nan 0.000 0.445 8 F N 1.125 121.075 119.950 -0.000 0.000 2.063 8 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 8 F C 2.539 178.339 175.800 -0.000 0.000 1.109 8 F CA 2.335 60.335 58.000 -0.000 0.000 1.212 8 F CB -0.278 38.722 39.000 -0.000 0.000 0.973 8 F HN 0.192 nan 8.300 nan 0.000 0.480 9 E N -0.457 119.812 120.200 0.115 0.000 2.274 9 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 9 E C 2.096 178.669 176.600 -0.045 0.000 0.996 9 E CA 0.600 57.005 56.400 0.009 0.000 0.840 9 E CB -0.132 29.624 29.700 0.094 0.000 0.772 9 E HN 0.426 nan 8.360 nan 0.000 0.491 10 K N 0.429 120.816 120.400 -0.023 0.000 2.288 10 K HA -0.009 4.310 4.320 -0.000 0.000 0.201 10 K C 1.983 178.547 176.600 -0.061 0.000 1.048 10 K CA 0.280 56.550 56.287 -0.028 0.000 0.956 10 K CB 0.248 32.746 32.500 -0.004 0.000 0.746 10 K HN 0.099 nan 8.250 nan 0.000 0.461 11 L N 0.216 121.374 121.223 -0.107 0.000 2.121 11 L HA -0.086 4.254 4.340 -0.000 0.000 0.200 11 L C 2.418 179.176 176.870 -0.187 0.000 1.077 11 L CA 0.915 55.670 54.840 -0.141 0.000 0.766 11 L CB -0.315 41.644 42.059 -0.167 0.000 0.931 11 L HN 0.240 nan 8.230 nan 0.000 0.452 12 E N 0.547 120.565 120.200 -0.304 0.000 2.233 12 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 12 E C 1.832 178.345 176.600 -0.146 0.000 1.004 12 E CA 1.417 57.651 56.400 -0.278 0.000 0.819 12 E CB 0.091 29.563 29.700 -0.380 0.000 0.738 12 E HN 0.495 nan 8.360 nan 0.000 0.478 13 A N 0.453 123.206 122.820 -0.111 0.000 2.030 13 A HA 0.006 4.325 4.320 -0.000 0.000 0.215 13 A C 1.938 179.488 177.584 -0.056 0.000 1.164 13 A CA 0.693 52.690 52.037 -0.067 0.000 0.697 13 A CB 0.000 18.971 19.000 -0.048 0.000 0.827 13 A HN 0.096 nan 8.150 nan 0.000 0.457 14 K N -0.391 119.971 120.400 -0.063 0.000 2.228 14 K HA 0.045 4.364 4.320 -0.000 0.000 0.202 14 K C 1.760 178.331 176.600 -0.049 0.000 1.051 14 K CA 0.873 57.131 56.287 -0.048 0.000 0.960 14 K CB -0.078 32.395 32.500 -0.045 0.000 0.743 14 K HN 0.266 nan 8.250 nan 0.000 0.458 15 V N 1.304 121.179 119.914 -0.065 0.000 2.295 15 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 15 V C 2.356 178.423 176.094 -0.045 0.000 1.049 15 V CA 1.759 64.024 62.300 -0.058 0.000 1.024 15 V CB -0.394 31.383 31.823 -0.077 0.000 0.648 15 V HN 0.302 nan 8.190 nan 0.000 0.447 16 Q N 0.070 119.841 119.800 -0.048 0.000 2.047 16 Q HA -0.296 4.044 4.340 -0.000 0.000 0.211 16 Q C 2.293 178.277 176.000 -0.027 0.000 1.005 16 Q CA 2.362 58.145 55.803 -0.035 0.000 0.866 16 Q CB -0.550 28.167 28.738 -0.035 0.000 0.938 16 Q HN 0.642 nan 8.270 nan 0.000 0.414 17 Q N -1.483 118.301 119.800 -0.027 0.000 2.167 17 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 17 Q C 1.848 177.836 176.000 -0.019 0.000 0.970 17 Q CA 1.161 56.951 55.803 -0.021 0.000 0.855 17 Q CB -0.146 28.579 28.738 -0.021 0.000 0.911 17 Q HN 0.487 nan 8.270 nan 0.000 0.438 18 A N 0.729 123.536 122.820 -0.022 0.000 1.877 18 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 18 A C 1.953 179.527 177.584 -0.017 0.000 1.186 18 A CA 1.176 53.202 52.037 -0.019 0.000 0.620 18 A CB -0.634 18.353 19.000 -0.021 0.000 0.822 18 A HN 0.393 nan 8.150 nan 0.000 0.443 19 I N -0.047 120.512 120.570 -0.019 0.000 2.286 19 I HA -0.222 3.947 4.170 -0.000 0.000 0.248 19 I C 1.202 177.312 176.117 -0.013 0.000 1.115 19 I CA 1.409 62.699 61.300 -0.015 0.000 1.392 19 I CB -0.206 37.783 38.000 -0.017 0.000 1.065 19 I HN 0.223 nan 8.210 nan 0.000 0.418 20 D N -0.266 120.126 120.400 -0.013 0.000 2.403 20 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 20 D C 1.670 177.964 176.300 -0.009 0.000 0.995 20 D CA 0.982 54.975 54.000 -0.011 0.000 0.928 20 D CB 0.107 40.900 40.800 -0.012 0.000 0.887 20 D HN 0.338 nan 8.370 nan 0.000 0.529 21 T N -0.937 113.611 114.554 -0.009 0.000 3.057 21 T HA 0.099 4.449 4.350 -0.000 0.000 0.254 21 T C 1.893 176.589 174.700 -0.007 0.000 0.965 21 T CA -0.410 61.685 62.100 -0.008 0.000 0.978 21 T CB 0.724 69.587 68.868 -0.009 0.000 1.169 21 T HN -0.050 nan 8.240 nan 0.000 0.489 22 I N 2.782 123.347 120.570 -0.008 0.000 2.113 22 I HA -0.221 3.948 4.170 -0.000 0.000 0.242 22 I C 2.298 178.411 176.117 -0.006 0.000 1.057 22 I CA 1.714 63.010 61.300 -0.007 0.000 1.314 22 I CB -2.212 35.783 38.000 -0.008 0.000 1.022 22 I HN 0.278 nan 8.210 nan 0.000 0.408 23 T N 2.260 116.810 114.554 -0.007 0.000 2.356 23 T HA -0.236 4.114 4.350 -0.000 0.000 0.212 23 T C 1.956 176.653 174.700 -0.005 0.000 1.539 23 T CA 1.526 63.623 62.100 -0.006 0.000 1.399 23 T CB -0.944 67.920 68.868 -0.006 0.000 0.889 23 T HN 0.345 nan 8.240 nan 0.000 0.378 24 L N 0.638 121.857 121.223 -0.005 0.000 2.255 24 L HA -0.302 4.038 4.340 -0.000 0.000 0.236 24 L C 2.403 179.271 176.870 -0.004 0.000 1.129 24 L CA 2.045 56.883 54.840 -0.005 0.000 0.853 24 L CB -0.780 41.276 42.059 -0.005 0.000 0.942 24 L HN 0.423 nan 8.230 nan 0.000 0.451 25 L N -1.530 119.690 121.223 -0.005 0.000 2.042 25 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 25 L C 2.644 179.512 176.870 -0.004 0.000 1.076 25 L CA 1.755 56.593 54.840 -0.004 0.000 0.749 25 L CB -0.667 41.390 42.059 -0.004 0.000 0.893 25 L HN 0.483 nan 8.230 nan 0.000 0.432 26 Q N -0.017 119.781 119.800 -0.004 0.000 2.181 26 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 26 Q C 2.194 178.192 176.000 -0.003 0.000 0.980 26 Q CA 1.727 57.528 55.803 -0.004 0.000 0.862 26 Q CB -0.135 28.600 28.738 -0.004 0.000 0.905 26 Q HN 0.396 nan 8.270 nan 0.000 0.429 27 M N -0.315 119.283 119.600 -0.003 0.000 2.059 27 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 27 M C 1.914 178.213 176.300 -0.003 0.000 1.072 27 M CA 2.006 57.305 55.300 -0.003 0.000 1.117 27 M CB -0.212 32.386 32.600 -0.003 0.000 1.320 27 M HN 0.249 nan 8.290 nan 0.000 0.408 28 E N 0.252 120.450 120.200 -0.003 0.000 2.147 28 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 28 E C 1.857 178.456 176.600 -0.002 0.000 1.005 28 E CA 1.402 57.800 56.400 -0.002 0.000 0.810 28 E CB -0.241 29.457 29.700 -0.003 0.000 0.736 28 E HN 0.485 nan 8.360 nan 0.000 0.460 29 I N 0.901 121.469 120.570 -0.002 0.000 2.113 29 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 29 I C 2.431 178.547 176.117 -0.002 0.000 1.070 29 I CA 1.325 62.624 61.300 -0.002 0.000 1.332 29 I CB -0.882 37.117 38.000 -0.002 0.000 1.044 29 I HN 0.087 nan 8.210 nan 0.000 0.402 30 E N 1.227 121.425 120.200 -0.002 0.000 2.147 30 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 30 E C 2.036 178.635 176.600 -0.002 0.000 1.005 30 E CA 1.555 57.954 56.400 -0.002 0.000 0.810 30 E CB -0.130 29.569 29.700 -0.002 0.000 0.736 30 E HN 0.495 nan 8.360 nan 0.000 0.460 31 E N -0.603 119.595 120.200 -0.002 0.000 2.107 31 E HA -0.090 4.259 4.350 -0.000 0.000 0.191 31 E C 2.084 178.684 176.600 -0.001 0.000 0.982 31 E CA 0.817 57.216 56.400 -0.002 0.000 0.809 31 E CB -0.050 29.649 29.700 -0.002 0.000 0.756 31 E HN 0.285 nan 8.360 nan 0.000 0.459 32 L N 0.734 121.956 121.223 -0.001 0.000 2.131 32 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 32 L C 2.477 179.347 176.870 -0.001 0.000 1.087 32 L CA 0.853 55.693 54.840 -0.001 0.000 0.767 32 L CB -0.377 41.681 42.059 -0.001 0.000 0.917 32 L HN 0.025 nan 8.230 nan 0.000 0.441 33 K N 0.329 120.728 120.400 -0.001 0.000 2.281 33 K HA -0.225 4.095 4.320 -0.000 0.000 0.203 33 K C 1.972 178.571 176.600 -0.001 0.000 1.046 33 K CA 1.354 57.640 56.287 -0.001 0.000 0.938 33 K CB 0.186 32.685 32.500 -0.002 0.000 0.737 33 K HN 0.312 nan 8.250 nan 0.000 0.458 34 E N -0.455 119.745 120.200 -0.001 0.000 2.206 34 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 34 E C 1.629 178.229 176.600 -0.001 0.000 0.935 34 E CA 0.231 56.631 56.400 -0.001 0.000 0.875 34 E CB 0.193 29.892 29.700 -0.002 0.000 0.841 34 E HN -0.006 nan 8.360 nan 0.000 0.477 35 K N 1.324 121.724 120.400 -0.001 0.000 2.209 35 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 35 K C 1.477 178.077 176.600 -0.000 0.000 1.048 35 K CA 1.813 58.100 56.287 -0.000 0.000 0.940 35 K CB -0.241 32.259 32.500 -0.000 0.000 0.729 35 K HN 0.100 nan 8.250 nan 0.000 0.451 36 N N -0.709 117.991 118.700 -0.000 0.000 2.290 36 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 36 N C 1.557 177.067 175.510 -0.000 0.000 1.016 36 N CA 0.926 53.976 53.050 0.000 0.000 0.871 36 N CB -0.104 38.383 38.487 -0.000 0.000 0.987 36 N HN 0.273 nan 8.380 nan 0.000 0.431 37 N N -0.559 118.141 118.700 -0.001 0.000 2.244 37 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 37 N C 1.623 177.132 175.510 -0.001 0.000 1.016 37 N CA 1.028 54.077 53.050 -0.001 0.000 0.866 37 N CB -0.038 38.447 38.487 -0.002 0.000 0.980 37 N HN 0.256 nan 8.380 nan 0.000 0.430 38 S N 0.080 115.780 115.700 -0.001 0.000 2.368 38 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 38 S C 1.791 176.392 174.600 0.001 0.000 1.029 38 S CA 0.769 58.969 58.200 0.000 0.000 0.988 38 S CB -0.322 62.878 63.200 0.000 0.000 0.838 38 S HN 0.292 nan 8.310 nan 0.000 0.462 39 L N 1.291 122.515 121.223 0.002 0.000 2.156 39 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 39 L C 2.995 179.868 176.870 0.004 0.000 1.095 39 L CA 1.178 56.020 54.840 0.003 0.000 0.770 39 L CB -0.796 41.265 42.059 0.003 0.000 0.914 39 L HN 0.446 nan 8.230 nan 0.000 0.439 40 S N 0.118 115.819 115.700 0.002 0.000 2.359 40 S HA -0.306 4.163 4.470 -0.000 0.000 0.224 40 S C 2.019 176.621 174.600 0.003 0.000 1.035 40 S CA 1.943 60.145 58.200 0.002 0.000 1.018 40 S CB -0.145 63.055 63.200 0.001 0.000 0.876 40 S HN 0.430 nan 8.310 nan 0.000 0.448 41 Q N 1.308 121.108 119.800 0.001 0.000 2.135 41 Q HA -0.097 4.242 4.340 -0.000 0.000 0.204 41 Q C 1.977 177.980 176.000 0.005 0.000 0.981 41 Q CA 2.351 58.154 55.803 0.000 0.000 0.856 41 Q CB -0.592 28.145 28.738 -0.002 0.000 0.902 41 Q HN 0.805 nan 8.270 nan 0.000 0.425 42 E N -1.114 119.090 120.200 0.007 0.000 2.046 42 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 42 E C 1.660 178.269 176.600 0.015 0.000 0.982 42 E CA 1.136 57.542 56.400 0.011 0.000 0.800 42 E CB 0.016 29.721 29.700 0.008 0.000 0.756 42 E HN 0.267 nan 8.360 nan 0.000 0.449 43 V N 1.134 121.056 119.914 0.013 0.000 3.026 43 V HA -0.207 3.912 4.120 -0.000 0.000 0.265 43 V C 2.192 178.299 176.094 0.022 0.000 1.121 43 V CA 1.902 64.211 62.300 0.016 0.000 1.142 43 V CB -0.270 31.560 31.823 0.011 0.000 0.730 43 V HN 0.329 nan 8.190 nan 0.000 0.503 44 Q N -0.362 119.451 119.800 0.022 0.000 2.259 44 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 44 Q C 1.890 177.924 176.000 0.057 0.000 0.938 44 Q CA 1.237 57.058 55.803 0.029 0.000 0.872 44 Q CB 0.063 28.807 28.738 0.009 0.000 0.971 44 Q HN 0.589 nan 8.270 nan 0.000 0.494 45 N N -0.132 118.598 118.700 0.050 0.000 2.409 45 N HA 0.041 4.781 4.740 -0.000 0.000 0.179 45 N C 1.141 176.695 175.510 0.074 0.000 1.032 45 N CA 0.959 54.055 53.050 0.078 0.000 0.898 45 N CB 0.052 38.571 38.487 0.052 0.000 0.971 45 N HN 0.364 nan 8.380 nan 0.000 0.441 46 A N -0.115 122.734 122.820 0.048 0.000 1.929 46 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 46 A C 2.116 179.720 177.584 0.034 0.000 1.176 46 A CA 1.082 53.139 52.037 0.032 0.000 0.628 46 A CB -0.273 18.740 19.000 0.021 0.000 0.816 46 A HN 0.124 nan 8.150 nan 0.000 0.444 47 Q N -1.026 118.804 119.800 0.049 0.000 2.062 47 Q HA -0.092 4.248 4.340 -0.000 0.000 0.196 47 Q C 1.862 177.901 176.000 0.065 0.000 0.967 47 Q CA 1.868 57.700 55.803 0.047 0.000 0.832 47 Q CB -0.484 28.283 28.738 0.048 0.000 0.899 47 Q HN 0.849 nan 8.270 nan 0.000 0.442 48 H N -0.518 118.553 119.070 0.001 0.000 2.518 48 H HA -0.005 4.551 4.556 0.000 0.000 0.289 48 H C 1.742 177.071 175.328 0.001 0.000 1.051 48 H CA 1.638 57.687 56.048 0.001 0.000 1.280 48 H CB 0.338 30.100 29.762 -0.000 0.000 1.380 48 H HN 0.266 nan 8.280 nan 0.000 0.566 49 Q N -0.525 119.249 119.800 -0.044 0.000 2.259 49 Q HA 0.023 4.362 4.340 -0.000 0.000 0.201 49 Q C 2.288 178.243 176.000 -0.076 0.000 0.938 49 Q CA 0.194 55.946 55.803 -0.086 0.000 0.872 49 Q CB 0.235 28.964 28.738 -0.014 0.000 0.971 49 Q HN 0.371 nan 8.270 nan 0.000 0.494 50 R N 0.409 120.886 120.500 -0.039 0.000 2.075 50 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 50 R C 1.720 177.997 176.300 -0.038 0.000 1.126 50 R CA 1.293 57.376 56.100 -0.028 0.000 0.963 50 R CB 0.056 30.351 30.300 -0.009 0.000 0.858 50 R HN 0.229 nan 8.270 nan 0.000 0.435 51 E N -0.130 120.041 120.200 -0.048 0.000 2.516 51 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 51 E C 1.066 177.619 176.600 -0.078 0.000 1.069 51 E CA 0.568 56.940 56.400 -0.047 0.000 0.876 51 E CB 0.300 29.982 29.700 -0.030 0.000 0.843 51 E HN 0.301 nan 8.360 nan 0.000 0.530 52 E N -0.665 119.468 120.200 -0.112 0.000 2.514 52 E HA 0.057 4.407 4.350 -0.000 0.000 0.215 52 E C 1.640 178.195 176.600 -0.075 0.000 0.946 52 E CA -0.166 56.157 56.400 -0.129 0.000 1.038 52 E CB 0.499 30.060 29.700 -0.233 0.000 1.069 52 E HN 0.217 nan 8.360 nan 0.000 0.503 53 L N 0.748 121.938 121.223 -0.054 0.000 2.071 53 L HA -0.012 4.328 4.340 -0.000 0.000 0.201 53 L C 2.198 179.060 176.870 -0.013 0.000 1.076 53 L CA 0.883 55.706 54.840 -0.028 0.000 0.755 53 L CB -0.442 41.604 42.059 -0.021 0.000 0.915 53 L HN 0.144 nan 8.230 nan 0.000 0.445 54 E N 0.012 120.204 120.200 -0.013 0.000 2.279 54 E HA -0.325 4.025 4.350 -0.000 0.000 0.205 54 E C 2.213 178.816 176.600 0.005 0.000 1.028 54 E CA 1.526 57.924 56.400 -0.003 0.000 0.830 54 E CB -0.037 29.660 29.700 -0.005 0.000 0.736 54 E HN 0.304 nan 8.360 nan 0.000 0.478 55 R N 0.263 120.762 120.500 -0.001 0.000 2.075 55 R HA -0.108 4.231 4.340 -0.000 0.000 0.220 55 R C 2.241 178.563 176.300 0.037 0.000 1.118 55 R CA 1.157 57.264 56.100 0.011 0.000 0.986 55 R CB 0.046 30.341 30.300 -0.009 0.000 0.884 55 R HN -0.065 nan 8.270 nan 0.000 0.439 56 E N 0.900 121.112 120.200 0.020 0.000 2.077 56 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 56 E C 1.635 178.290 176.600 0.091 0.000 0.989 56 E CA 1.491 57.919 56.400 0.046 0.000 0.800 56 E CB -0.296 29.409 29.700 0.008 0.000 0.746 56 E HN 0.239 nan 8.360 nan 0.000 0.452 57 N N 0.649 119.380 118.700 0.051 0.000 2.043 57 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 57 N C 1.449 176.989 175.510 0.050 0.000 1.037 57 N CA 1.922 54.998 53.050 0.043 0.000 0.851 57 N CB -0.458 38.042 38.487 0.022 0.000 1.027 57 N HN 0.323 nan 8.380 nan 0.000 0.422 58 N N -0.998 117.732 118.700 0.050 0.000 2.223 58 N HA -0.207 4.533 4.740 -0.000 0.000 0.185 58 N C 1.734 177.281 175.510 0.062 0.000 1.016 58 N CA 0.952 54.029 53.050 0.045 0.000 0.863 58 N CB -0.240 38.270 38.487 0.039 0.000 0.983 58 N HN 0.462 nan 8.380 nan 0.000 0.429 59 H N 0.886 119.963 119.070 0.012 0.000 2.353 59 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 59 H C 1.869 177.215 175.328 0.031 0.000 1.090 59 H CA 1.327 57.386 56.048 0.019 0.000 1.327 59 H CB -0.048 29.723 29.762 0.016 0.000 1.383 59 H HN 0.123 nan 8.280 nan 0.000 0.508 60 L N -0.193 121.039 121.223 0.016 0.000 2.007 60 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 60 L C 2.585 179.430 176.870 -0.041 0.000 1.073 60 L CA 1.356 56.181 54.840 -0.025 0.000 0.744 60 L CB -0.498 41.594 42.059 0.055 0.000 0.898 60 L HN 0.167 nan 8.230 nan 0.000 0.435 61 K N 0.570 120.963 120.400 -0.011 0.000 2.144 61 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 61 K C 1.924 178.517 176.600 -0.012 0.000 1.047 61 K CA 1.673 57.957 56.287 -0.005 0.000 0.927 61 K CB -0.129 32.373 32.500 0.002 0.000 0.716 61 K HN 0.277 nan 8.250 nan 0.000 0.454 62 E N -0.365 119.811 120.200 -0.040 0.000 2.016 62 E HA -0.204 4.145 4.350 -0.000 0.000 0.190 62 E C 2.058 178.625 176.600 -0.054 0.000 0.985 62 E CA 1.085 57.455 56.400 -0.050 0.000 0.802 62 E CB -0.103 29.553 29.700 -0.073 0.000 0.762 62 E HN 0.413 nan 8.360 nan 0.000 0.448 63 Q N 0.380 120.109 119.800 -0.118 0.000 2.234 63 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 63 Q C 2.109 178.213 176.000 0.173 0.000 0.980 63 Q CA 1.660 57.443 55.803 -0.033 0.000 0.869 63 Q CB 0.014 28.672 28.738 -0.134 0.000 0.912 63 Q HN 0.318 nan 8.270 nan 0.000 0.436 64 Q N -0.235 119.629 119.800 0.107 0.000 2.163 64 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 64 Q C 1.176 177.256 176.000 0.134 0.000 0.954 64 Q CA 1.123 57.007 55.803 0.136 0.000 0.851 64 Q CB 0.015 28.775 28.738 0.036 0.000 0.928 64 Q HN 0.510 nan 8.270 nan 0.000 0.459 65 N N -0.041 118.701 118.700 0.070 0.000 2.381 65 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 65 N C 1.608 177.148 175.510 0.049 0.000 1.025 65 N CA 0.456 53.537 53.050 0.051 0.000 0.888 65 N CB -0.095 38.404 38.487 0.020 0.000 0.965 65 N HN 0.347 nan 8.380 nan 0.000 0.438 66 G N 1.032 109.860 108.800 0.047 0.000 2.701 66 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 66 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 66 G C 0.746 175.655 174.900 0.015 0.000 1.297 66 G CA 0.791 45.882 45.100 -0.015 0.000 0.807 66 G HN 0.370 nan 8.290 nan 0.000 0.608 67 W N 0.612 121.895 121.300 -0.028 0.000 2.313 67 W HA -0.082 4.578 4.660 -0.001 0.000 0.293 67 W C 2.879 179.388 176.519 -0.016 0.000 1.216 67 W CA 1.171 58.504 57.345 -0.020 0.000 1.223 67 W CB -0.305 29.144 29.460 -0.019 0.000 1.138 67 W HN 0.195 nan 8.180 nan 0.000 0.535 68 Q N 0.497 120.430 119.800 0.222 0.000 2.308 68 Q HA -0.200 4.140 4.340 -0.000 0.000 0.209 68 Q C 1.528 177.575 176.000 0.079 0.000 0.985 68 Q CA 1.658 57.534 55.803 0.121 0.000 0.881 68 Q CB -0.097 28.687 28.738 0.078 0.000 0.917 68 Q HN 0.558 nan 8.270 nan 0.000 0.443 69 E N -1.020 119.216 120.200 0.060 0.000 2.256 69 E HA 0.022 4.372 4.350 -0.000 0.000 0.198 69 E C 1.881 178.489 176.600 0.012 0.000 0.908 69 E CA -0.450 55.964 56.400 0.023 0.000 0.915 69 E CB -0.097 29.602 29.700 -0.001 0.000 0.890 69 E HN 0.070 nan 8.360 nan 0.000 0.484 70 R N 1.472 121.966 120.500 -0.009 0.000 2.185 70 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 70 R C 2.269 178.593 176.300 0.041 0.000 1.159 70 R CA 0.941 57.022 56.100 -0.033 0.000 0.988 70 R CB -0.306 29.901 30.300 -0.156 0.000 0.871 70 R HN 0.192 nan 8.270 nan 0.000 0.458 71 L N 0.489 121.768 121.223 0.093 0.000 2.179 71 L HA -0.063 4.276 4.340 -0.000 0.000 0.208 71 L C 2.375 179.277 176.870 0.052 0.000 1.096 71 L CA 1.551 56.447 54.840 0.093 0.000 0.779 71 L CB -0.307 41.816 42.059 0.106 0.000 0.922 71 L HN 0.120 nan 8.230 nan 0.000 0.443 72 Q N -0.727 119.097 119.800 0.039 0.000 2.212 72 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 72 Q C 2.073 178.081 176.000 0.014 0.000 0.950 72 Q CA 0.950 56.768 55.803 0.024 0.000 0.863 72 Q CB 0.014 28.764 28.738 0.019 0.000 0.944 72 Q HN 0.664 nan 8.270 nan 0.000 0.465 73 A N 1.210 124.035 122.820 0.008 0.000 1.835 73 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 73 A C 2.015 179.602 177.584 0.005 0.000 1.199 73 A CA 1.242 53.278 52.037 -0.001 0.000 0.615 73 A CB -1.008 17.984 19.000 -0.014 0.000 0.838 73 A HN 0.434 nan 8.150 nan 0.000 0.444 74 L N -0.744 120.486 121.223 0.012 0.000 2.151 74 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 74 L C 2.529 179.410 176.870 0.018 0.000 1.084 74 L CA 1.318 56.169 54.840 0.019 0.000 0.764 74 L CB -0.449 41.632 42.059 0.036 0.000 0.891 74 L HN 0.412 nan 8.230 nan 0.000 0.435 75 L N -1.512 119.722 121.223 0.019 0.000 2.162 75 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 75 L C 2.628 179.505 176.870 0.011 0.000 1.086 75 L CA 0.972 55.822 54.840 0.016 0.000 0.778 75 L CB -0.886 41.183 42.059 0.017 0.000 0.928 75 L HN 0.269 nan 8.230 nan 0.000 0.446 76 G N -0.187 108.618 108.800 0.008 0.000 2.421 76 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 76 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 76 G C 1.691 176.593 174.900 0.004 0.000 1.171 76 G CA 0.637 45.740 45.100 0.005 0.000 0.775 76 G HN 0.220 nan 8.290 nan 0.000 0.543 77 R N -0.313 120.189 120.500 0.003 0.000 2.117 77 R HA -0.037 4.303 4.340 -0.000 0.000 0.243 77 R C 2.445 178.747 176.300 0.004 0.000 1.143 77 R CA 1.756 57.858 56.100 0.002 0.000 0.968 77 R CB -0.278 30.023 30.300 0.002 0.000 0.863 77 R HN 0.462 nan 8.270 nan 0.000 0.444 78 M N 0.044 119.648 119.600 0.007 0.000 2.419 78 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 78 M C 0.654 176.957 176.300 0.006 0.000 1.082 78 M CA 1.605 56.909 55.300 0.007 0.000 1.119 78 M CB 0.375 32.981 32.600 0.010 0.000 1.398 78 M HN 0.088 nan 8.290 nan 0.000 0.453 79 E N 0.181 120.384 120.200 0.005 0.000 2.479 79 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 79 E C 0.315 176.917 176.600 0.003 0.000 1.049 79 E CA 0.111 56.514 56.400 0.004 0.000 0.870 79 E CB 0.488 30.191 29.700 0.005 0.000 0.944 79 E HN 0.639 nan 8.360 nan 0.000 0.492 80 E N -0.736 119.465 120.200 0.003 0.000 4.266 80 E HA 0.641 4.991 4.350 -0.000 0.000 0.262 80 E C 0.041 176.642 176.600 0.002 0.000 0.941 80 E CA -0.249 56.152 56.400 0.002 0.000 1.317 80 E CB 0.827 30.527 29.700 0.001 0.000 2.138 80 E HN -0.020 nan 8.360 nan 0.000 0.463 81 V N 0.000 119.915 119.914 0.001 0.000 2.409 81 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 81 V CA 0.000 nan 62.300 nan 0.000 1.235 81 V CB 0.000 nan 31.823 nan 0.000 1.184 81 V HN 0.000 nan 8.190 nan 0.000 0.556