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_A 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 0.000 176.306 176.300 0.009 0.000 1.140 3 M CA 0.000 55.321 55.300 0.034 0.000 0.988 3 M CB 0.000 32.648 32.600 0.080 0.000 1.302 4 S N 2.829 118.544 115.700 0.025 0.000 2.579 4 S HA 0.226 4.696 4.470 -0.000 0.000 0.275 4 S C 0.879 175.501 174.600 0.036 0.000 1.345 4 S CA -0.717 57.491 58.200 0.013 0.000 1.031 4 S CB 1.182 64.395 63.200 0.022 0.000 0.892 4 S HN 0.878 nan 8.310 nan 0.000 0.529 5 L N 0.346 121.573 121.223 0.006 0.000 2.651 5 L HA -0.073 4.267 4.340 -0.000 0.000 0.236 5 L C 2.378 179.317 176.870 0.116 0.000 1.173 5 L CA 1.170 56.033 54.840 0.039 0.000 0.843 5 L CB -0.247 41.814 42.059 0.004 0.000 0.964 5 L HN 0.802 nan 8.230 nan 0.000 0.454 6 E N -1.038 119.216 120.200 0.091 0.000 2.110 6 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 6 E C 2.121 178.774 176.600 0.088 0.000 0.950 6 E CA 1.011 57.457 56.400 0.077 0.000 0.840 6 E CB 0.107 29.834 29.700 0.045 0.000 0.809 6 E HN 0.299 nan 8.360 nan 0.000 0.465 7 V N 1.831 121.802 119.914 0.094 0.000 2.255 7 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 7 V C 2.340 178.505 176.094 0.118 0.000 1.051 7 V CA 2.026 64.379 62.300 0.089 0.000 1.018 7 V CB -0.796 31.078 31.823 0.085 0.000 0.641 7 V HN 0.189 nan 8.190 nan 0.000 0.445 8 F N 1.124 121.074 119.950 -0.000 0.000 2.063 8 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 8 F C 2.544 178.344 175.800 -0.000 0.000 1.109 8 F CA 2.352 60.352 58.000 -0.000 0.000 1.212 8 F CB -0.270 38.730 39.000 -0.000 0.000 0.973 8 F HN 0.193 nan 8.300 nan 0.000 0.480 9 E N -0.427 119.848 120.200 0.125 0.000 2.208 9 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 9 E C 2.102 178.680 176.600 -0.037 0.000 0.988 9 E CA 0.640 57.052 56.400 0.021 0.000 0.828 9 E CB -0.162 29.598 29.700 0.100 0.000 0.763 9 E HN 0.417 nan 8.360 nan 0.000 0.478 10 K N 0.454 120.845 120.400 -0.015 0.000 2.365 10 K HA -0.026 4.294 4.320 -0.000 0.000 0.199 10 K C 1.934 178.499 176.600 -0.059 0.000 1.045 10 K CA 0.323 56.595 56.287 -0.025 0.000 0.962 10 K CB 0.241 32.740 32.500 -0.002 0.000 0.759 10 K HN 0.106 nan 8.250 nan 0.000 0.469 11 L N -0.042 121.116 121.223 -0.108 0.000 2.189 11 L HA -0.059 4.281 4.340 -0.000 0.000 0.199 11 L C 2.372 179.127 176.870 -0.192 0.000 1.074 11 L CA 0.701 55.455 54.840 -0.144 0.000 0.783 11 L CB -0.255 41.702 42.059 -0.170 0.000 0.955 11 L HN 0.218 nan 8.230 nan 0.000 0.460 12 E N 0.682 120.695 120.200 -0.311 0.000 2.233 12 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 12 E C 1.813 178.326 176.600 -0.145 0.000 1.004 12 E CA 1.431 57.664 56.400 -0.279 0.000 0.819 12 E CB 0.098 29.575 29.700 -0.371 0.000 0.738 12 E HN 0.491 nan 8.360 nan 0.000 0.478 13 A N 0.468 123.222 122.820 -0.110 0.000 2.030 13 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 13 A C 1.935 179.486 177.584 -0.056 0.000 1.164 13 A CA 0.670 52.668 52.037 -0.066 0.000 0.697 13 A CB 0.002 18.974 19.000 -0.046 0.000 0.827 13 A HN 0.100 nan 8.150 nan 0.000 0.457 14 K N -0.360 120.003 120.400 -0.063 0.000 2.167 14 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 14 K C 1.781 178.352 176.600 -0.049 0.000 1.052 14 K CA 0.963 57.221 56.287 -0.048 0.000 0.956 14 K CB -0.118 32.355 32.500 -0.045 0.000 0.735 14 K HN 0.264 nan 8.250 nan 0.000 0.451 15 V N 1.407 121.282 119.914 -0.065 0.000 2.295 15 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 15 V C 2.357 178.423 176.094 -0.045 0.000 1.049 15 V CA 1.749 64.014 62.300 -0.059 0.000 1.024 15 V CB -0.402 31.374 31.823 -0.079 0.000 0.648 15 V HN 0.307 nan 8.190 nan 0.000 0.447 16 Q N 0.126 119.897 119.800 -0.047 0.000 1.978 16 Q HA -0.299 4.040 4.340 -0.000 0.000 0.211 16 Q C 2.324 178.308 176.000 -0.027 0.000 1.013 16 Q CA 2.460 58.242 55.803 -0.034 0.000 0.869 16 Q CB -0.659 28.059 28.738 -0.034 0.000 0.953 16 Q HN 0.631 nan 8.270 nan 0.000 0.415 17 Q N -1.291 118.493 119.800 -0.026 0.000 2.112 17 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 17 Q C 1.882 177.870 176.000 -0.019 0.000 0.987 17 Q CA 1.580 57.370 55.803 -0.021 0.000 0.858 17 Q CB -0.276 28.449 28.738 -0.021 0.000 0.905 17 Q HN 0.504 nan 8.270 nan 0.000 0.420 18 A N 0.557 123.364 122.820 -0.022 0.000 1.883 18 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 18 A C 1.962 179.536 177.584 -0.017 0.000 1.186 18 A CA 1.337 53.362 52.037 -0.019 0.000 0.624 18 A CB -0.640 18.347 19.000 -0.021 0.000 0.822 18 A HN 0.421 nan 8.150 nan 0.000 0.444 19 I N -0.038 120.520 120.570 -0.019 0.000 2.315 19 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 19 I C 1.071 177.181 176.117 -0.013 0.000 1.117 19 I CA 1.318 62.609 61.300 -0.016 0.000 1.404 19 I CB -0.211 37.779 38.000 -0.017 0.000 1.071 19 I HN 0.222 nan 8.210 nan 0.000 0.419 20 D N -0.141 120.251 120.400 -0.013 0.000 2.403 20 D HA -0.111 4.528 4.640 -0.000 0.000 0.227 20 D C 1.615 177.909 176.300 -0.009 0.000 0.995 20 D CA 0.971 54.965 54.000 -0.011 0.000 0.928 20 D CB 0.038 40.831 40.800 -0.011 0.000 0.887 20 D HN 0.348 nan 8.370 nan 0.000 0.529 21 T N -0.940 113.609 114.554 -0.010 0.000 3.177 21 T HA 0.103 4.453 4.350 -0.000 0.000 0.262 21 T C 1.933 176.629 174.700 -0.007 0.000 0.959 21 T CA -0.417 61.678 62.100 -0.008 0.000 0.996 21 T CB 0.651 69.514 68.868 -0.009 0.000 1.185 21 T HN -0.030 nan 8.240 nan 0.000 0.486 22 I N 2.659 123.225 120.570 -0.008 0.000 2.147 22 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 22 I C 2.201 178.314 176.117 -0.006 0.000 1.059 22 I CA 1.682 62.977 61.300 -0.007 0.000 1.320 22 I CB -2.132 35.863 38.000 -0.008 0.000 1.021 22 I HN 0.293 nan 8.210 nan 0.000 0.415 23 T N 1.929 116.479 114.554 -0.007 0.000 2.700 23 T HA -0.149 4.200 4.350 -0.000 0.000 0.226 23 T C 1.904 176.601 174.700 -0.005 0.000 1.209 23 T CA 1.124 63.221 62.100 -0.006 0.000 1.755 23 T CB -0.812 68.053 68.868 -0.006 0.000 1.080 23 T HN 0.312 nan 8.240 nan 0.000 0.380 24 L N 0.569 121.789 121.223 -0.005 0.000 2.411 24 L HA -0.319 4.021 4.340 -0.000 0.000 0.234 24 L C 2.323 179.191 176.870 -0.004 0.000 1.140 24 L CA 2.101 56.938 54.840 -0.005 0.000 0.850 24 L CB -0.898 41.158 42.059 -0.005 0.000 0.970 24 L HN 0.429 nan 8.230 nan 0.000 0.441 25 L N -1.717 119.503 121.223 -0.005 0.000 2.012 25 L HA -0.272 4.067 4.340 -0.000 0.000 0.210 25 L C 2.625 179.493 176.870 -0.004 0.000 1.073 25 L CA 1.818 56.656 54.840 -0.004 0.000 0.748 25 L CB -0.669 41.388 42.059 -0.004 0.000 0.891 25 L HN 0.514 nan 8.230 nan 0.000 0.431 26 Q N 0.020 119.818 119.800 -0.004 0.000 2.135 26 Q HA -0.217 4.122 4.340 -0.000 0.000 0.204 26 Q C 2.195 178.193 176.000 -0.003 0.000 0.981 26 Q CA 1.745 57.546 55.803 -0.003 0.000 0.856 26 Q CB -0.156 28.579 28.738 -0.004 0.000 0.902 26 Q HN 0.390 nan 8.270 nan 0.000 0.425 27 M N -0.292 119.306 119.600 -0.003 0.000 2.059 27 M HA -0.206 4.273 4.480 -0.000 0.000 0.259 27 M C 1.945 178.243 176.300 -0.003 0.000 1.072 27 M CA 2.057 57.355 55.300 -0.003 0.000 1.117 27 M CB -0.246 32.352 32.600 -0.003 0.000 1.320 27 M HN 0.257 nan 8.290 nan 0.000 0.408 28 E N 0.193 120.391 120.200 -0.003 0.000 2.130 28 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 28 E C 1.887 178.485 176.600 -0.002 0.000 0.998 28 E CA 1.248 57.647 56.400 -0.002 0.000 0.806 28 E CB -0.180 29.518 29.700 -0.003 0.000 0.738 28 E HN 0.492 nan 8.360 nan 0.000 0.459 29 I N 0.888 121.457 120.570 -0.002 0.000 2.142 29 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 29 I C 2.424 178.540 176.117 -0.002 0.000 1.078 29 I CA 1.228 62.526 61.300 -0.002 0.000 1.343 29 I CB -0.780 37.218 38.000 -0.002 0.000 1.046 29 I HN 0.085 nan 8.210 nan 0.000 0.405 30 E N 1.347 121.545 120.200 -0.002 0.000 2.147 30 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 30 E C 2.025 178.624 176.600 -0.002 0.000 1.005 30 E CA 1.573 57.971 56.400 -0.002 0.000 0.810 30 E CB -0.136 29.563 29.700 -0.002 0.000 0.736 30 E HN 0.485 nan 8.360 nan 0.000 0.460 31 E N -0.555 119.644 120.200 -0.002 0.000 2.106 31 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 31 E C 2.099 178.699 176.600 -0.001 0.000 0.984 31 E CA 0.912 57.311 56.400 -0.002 0.000 0.806 31 E CB -0.067 29.632 29.700 -0.002 0.000 0.750 31 E HN 0.296 nan 8.360 nan 0.000 0.458 32 L N 0.631 121.853 121.223 -0.001 0.000 2.131 32 L HA -0.046 4.293 4.340 -0.000 0.000 0.206 32 L C 2.479 179.349 176.870 -0.001 0.000 1.087 32 L CA 0.800 55.640 54.840 -0.001 0.000 0.767 32 L CB -0.372 41.686 42.059 -0.001 0.000 0.917 32 L HN 0.018 nan 8.230 nan 0.000 0.441 33 K N 0.364 120.764 120.400 -0.001 0.000 2.286 33 K HA -0.235 4.085 4.320 -0.000 0.000 0.203 33 K C 1.988 178.588 176.600 -0.001 0.000 1.045 33 K CA 1.442 57.729 56.287 -0.001 0.000 0.935 33 K CB 0.168 32.666 32.500 -0.002 0.000 0.737 33 K HN 0.306 nan 8.250 nan 0.000 0.460 34 E N -0.473 119.726 120.200 -0.001 0.000 2.206 34 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 34 E C 1.613 178.212 176.600 -0.001 0.000 0.935 34 E CA 0.252 56.651 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 0.002 nan 8.360 nan 0.000 0.477 35 K N 1.261 121.660 120.400 -0.001 0.000 2.280 35 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 35 K C 1.446 178.046 176.600 0.000 0.000 1.047 35 K CA 1.734 58.020 56.287 -0.000 0.000 0.942 35 K CB -0.210 32.290 32.500 -0.000 0.000 0.739 35 K HN 0.104 nan 8.250 nan 0.000 0.457 36 N N -0.766 117.934 118.700 -0.000 0.000 2.336 36 N HA -0.048 4.692 4.740 -0.000 0.000 0.177 36 N C 1.560 177.070 175.510 0.000 0.000 1.018 36 N CA 0.799 53.849 53.050 0.000 0.000 0.878 36 N CB -0.094 38.393 38.487 -0.000 0.000 0.997 36 N HN 0.252 nan 8.380 nan 0.000 0.433 37 N N -0.466 118.234 118.700 -0.001 0.000 2.244 37 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 37 N C 1.632 177.141 175.510 -0.001 0.000 1.016 37 N CA 1.104 54.154 53.050 -0.001 0.000 0.866 37 N CB -0.053 38.433 38.487 -0.002 0.000 0.980 37 N HN 0.255 nan 8.380 nan 0.000 0.430 38 S N 0.010 115.710 115.700 -0.000 0.000 2.368 38 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 38 S C 1.778 176.379 174.600 0.001 0.000 1.029 38 S CA 0.807 59.007 58.200 0.000 0.000 0.988 38 S CB -0.298 62.902 63.200 0.000 0.000 0.838 38 S HN 0.300 nan 8.310 nan 0.000 0.462 39 L N 1.135 122.359 121.223 0.002 0.000 2.156 39 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 39 L C 2.978 179.851 176.870 0.004 0.000 1.095 39 L CA 1.108 55.950 54.840 0.003 0.000 0.770 39 L CB -0.794 41.267 42.059 0.003 0.000 0.914 39 L HN 0.431 nan 8.230 nan 0.000 0.439 40 S N 0.168 115.869 115.700 0.003 0.000 2.359 40 S HA -0.317 4.153 4.470 -0.000 0.000 0.223 40 S C 2.021 176.623 174.600 0.003 0.000 1.039 40 S CA 2.034 60.235 58.200 0.003 0.000 1.042 40 S CB -0.158 63.043 63.200 0.001 0.000 0.915 40 S HN 0.428 nan 8.310 nan 0.000 0.439 41 Q N 1.293 121.094 119.800 0.001 0.000 2.135 41 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 41 Q C 1.988 177.992 176.000 0.006 0.000 0.981 41 Q CA 2.415 58.218 55.803 0.001 0.000 0.856 41 Q CB -0.624 28.113 28.738 -0.002 0.000 0.902 41 Q HN 0.803 nan 8.270 nan 0.000 0.425 42 E N -1.078 119.127 120.200 0.007 0.000 2.047 42 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 42 E C 1.709 178.318 176.600 0.016 0.000 0.987 42 E CA 1.231 57.638 56.400 0.011 0.000 0.799 42 E CB -0.043 29.662 29.700 0.009 0.000 0.752 42 E HN 0.262 nan 8.360 nan 0.000 0.449 43 V N 1.139 121.061 119.914 0.013 0.000 3.140 43 V HA -0.230 3.890 4.120 -0.000 0.000 0.269 43 V C 2.201 178.309 176.094 0.023 0.000 1.149 43 V CA 2.000 64.310 62.300 0.016 0.000 1.162 43 V CB -0.366 31.464 31.823 0.012 0.000 0.756 43 V HN 0.341 nan 8.190 nan 0.000 0.523 44 Q N -0.484 119.330 119.800 0.024 0.000 2.324 44 Q HA -0.018 4.322 4.340 -0.000 0.000 0.207 44 Q C 1.885 177.920 176.000 0.059 0.000 0.928 44 Q CA 1.157 56.978 55.803 0.031 0.000 0.890 44 Q CB 0.079 28.823 28.738 0.011 0.000 1.001 44 Q HN 0.590 nan 8.270 nan 0.000 0.517 45 N N -0.161 118.570 118.700 0.051 0.000 2.409 45 N HA 0.059 4.799 4.740 -0.000 0.000 0.179 45 N C 1.133 176.688 175.510 0.075 0.000 1.032 45 N CA 0.935 54.032 53.050 0.079 0.000 0.898 45 N CB 0.077 38.596 38.487 0.053 0.000 0.971 45 N HN 0.359 nan 8.380 nan 0.000 0.441 46 A N -0.090 122.759 122.820 0.048 0.000 1.929 46 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 46 A C 2.115 179.719 177.584 0.033 0.000 1.176 46 A CA 1.104 53.160 52.037 0.032 0.000 0.628 46 A CB -0.283 18.730 19.000 0.022 0.000 0.816 46 A HN 0.127 nan 8.150 nan 0.000 0.444 47 Q N -1.009 118.820 119.800 0.048 0.000 2.062 47 Q HA -0.097 4.243 4.340 -0.000 0.000 0.196 47 Q C 1.859 177.895 176.000 0.059 0.000 0.967 47 Q CA 1.888 57.718 55.803 0.045 0.000 0.832 47 Q CB -0.490 28.276 28.738 0.047 0.000 0.899 47 Q HN 0.854 nan 8.270 nan 0.000 0.442 48 H N -0.552 118.519 119.070 0.001 0.000 2.518 48 H HA -0.006 4.550 4.556 -0.000 0.000 0.289 48 H C 1.756 177.084 175.328 0.001 0.000 1.051 48 H CA 1.640 57.688 56.048 0.001 0.000 1.280 48 H CB 0.342 30.104 29.762 -0.000 0.000 1.380 48 H HN 0.267 nan 8.280 nan 0.000 0.566 49 Q N -0.503 119.267 119.800 -0.049 0.000 2.226 49 Q HA 0.020 4.360 4.340 -0.000 0.000 0.199 49 Q C 2.301 178.255 176.000 -0.077 0.000 0.945 49 Q CA 0.183 55.934 55.803 -0.087 0.000 0.861 49 Q CB 0.233 28.963 28.738 -0.013 0.000 0.953 49 Q HN 0.375 nan 8.270 nan 0.000 0.490 50 R N 0.495 120.971 120.500 -0.041 0.000 2.081 50 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 50 R C 1.809 178.085 176.300 -0.040 0.000 1.131 50 R CA 1.469 57.552 56.100 -0.029 0.000 0.960 50 R CB -0.022 30.272 30.300 -0.011 0.000 0.856 50 R HN 0.249 nan 8.270 nan 0.000 0.436 51 E N -0.108 120.062 120.200 -0.051 0.000 2.515 51 E HA -0.173 4.177 4.350 -0.000 0.000 0.201 51 E C 1.103 177.654 176.600 -0.082 0.000 1.071 51 E CA 0.627 56.996 56.400 -0.051 0.000 0.880 51 E CB 0.265 29.943 29.700 -0.036 0.000 0.828 51 E HN 0.309 nan 8.360 nan 0.000 0.540 52 E N -0.709 119.422 120.200 -0.115 0.000 2.490 52 E HA 0.057 4.406 4.350 -0.000 0.000 0.209 52 E C 1.642 178.198 176.600 -0.074 0.000 0.971 52 E CA -0.176 56.146 56.400 -0.129 0.000 0.988 52 E CB 0.492 30.056 29.700 -0.227 0.000 1.029 52 E HN 0.216 nan 8.360 nan 0.000 0.496 53 L N 0.742 121.932 121.223 -0.054 0.000 2.071 53 L HA -0.020 4.320 4.340 -0.000 0.000 0.201 53 L C 2.175 179.038 176.870 -0.012 0.000 1.076 53 L CA 0.893 55.717 54.840 -0.027 0.000 0.755 53 L CB -0.467 41.580 42.059 -0.021 0.000 0.915 53 L HN 0.140 nan 8.230 nan 0.000 0.445 54 E N 0.004 120.196 120.200 -0.013 0.000 2.279 54 E HA -0.331 4.019 4.350 -0.000 0.000 0.205 54 E C 2.204 178.807 176.600 0.005 0.000 1.028 54 E CA 1.572 57.970 56.400 -0.003 0.000 0.830 54 E CB -0.062 29.634 29.700 -0.006 0.000 0.736 54 E HN 0.307 nan 8.360 nan 0.000 0.478 55 R N 0.214 120.713 120.500 -0.002 0.000 2.090 55 R HA -0.098 4.242 4.340 -0.000 0.000 0.219 55 R C 2.208 178.531 176.300 0.038 0.000 1.100 55 R CA 1.089 57.195 56.100 0.011 0.000 0.991 55 R CB 0.091 30.385 30.300 -0.011 0.000 0.893 55 R HN -0.067 nan 8.270 nan 0.000 0.443 56 E N 0.812 121.027 120.200 0.024 0.000 2.106 56 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 56 E C 1.630 178.287 176.600 0.095 0.000 0.984 56 E CA 1.350 57.783 56.400 0.054 0.000 0.806 56 E CB -0.271 29.438 29.700 0.016 0.000 0.750 56 E HN 0.228 nan 8.360 nan 0.000 0.458 57 N N 0.700 119.432 118.700 0.053 0.000 2.036 57 N HA -0.210 4.530 4.740 -0.000 0.000 0.195 57 N C 1.419 176.958 175.510 0.048 0.000 1.037 57 N CA 1.902 54.977 53.050 0.043 0.000 0.855 57 N CB -0.414 38.087 38.487 0.022 0.000 1.033 57 N HN 0.319 nan 8.380 nan 0.000 0.423 58 N N -1.023 117.707 118.700 0.051 0.000 2.166 58 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 58 N C 1.754 177.304 175.510 0.066 0.000 1.019 58 N CA 0.975 54.053 53.050 0.047 0.000 0.856 58 N CB -0.255 38.256 38.487 0.041 0.000 0.993 58 N HN 0.440 nan 8.380 nan 0.000 0.426 59 H N 0.984 120.061 119.070 0.012 0.000 2.352 59 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 59 H C 1.829 177.176 175.328 0.031 0.000 1.097 59 H CA 1.462 57.521 56.048 0.019 0.000 1.311 59 H CB -0.106 29.666 29.762 0.016 0.000 1.377 59 H HN 0.132 nan 8.280 nan 0.000 0.504 60 L N -0.280 120.934 121.223 -0.016 0.000 2.007 60 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 60 L C 2.603 179.444 176.870 -0.048 0.000 1.073 60 L CA 1.361 56.170 54.840 -0.053 0.000 0.744 60 L CB -0.543 41.539 42.059 0.038 0.000 0.898 60 L HN 0.167 nan 8.230 nan 0.000 0.435 61 K N 0.625 121.017 120.400 -0.014 0.000 2.163 61 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 61 K C 1.949 178.542 176.600 -0.012 0.000 1.048 61 K CA 1.804 58.087 56.287 -0.006 0.000 0.928 61 K CB -0.168 32.333 32.500 0.002 0.000 0.716 61 K HN 0.282 nan 8.250 nan 0.000 0.459 62 E N -0.414 119.763 120.200 -0.038 0.000 2.028 62 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 62 E C 2.077 178.646 176.600 -0.051 0.000 0.984 62 E CA 1.059 57.432 56.400 -0.045 0.000 0.800 62 E CB -0.079 29.585 29.700 -0.060 0.000 0.758 62 E HN 0.427 nan 8.360 nan 0.000 0.448 63 Q N 0.348 120.082 119.800 -0.110 0.000 2.234 63 Q HA -0.250 4.089 4.340 -0.000 0.000 0.206 63 Q C 2.104 178.204 176.000 0.166 0.000 0.980 63 Q CA 1.584 57.367 55.803 -0.033 0.000 0.869 63 Q CB 0.038 28.695 28.738 -0.135 0.000 0.912 63 Q HN 0.313 nan 8.270 nan 0.000 0.436 64 Q N -0.218 119.646 119.800 0.106 0.000 2.163 64 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 64 Q C 1.197 177.277 176.000 0.133 0.000 0.954 64 Q CA 1.066 56.954 55.803 0.141 0.000 0.851 64 Q CB 0.027 28.790 28.738 0.041 0.000 0.928 64 Q HN 0.499 nan 8.270 nan 0.000 0.459 65 N N -0.066 118.675 118.700 0.069 0.000 2.364 65 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 65 N C 1.593 177.132 175.510 0.047 0.000 1.022 65 N CA 0.473 53.553 53.050 0.050 0.000 0.883 65 N CB -0.094 38.406 38.487 0.020 0.000 0.965 65 N HN 0.350 nan 8.380 nan 0.000 0.438 66 G N 0.871 109.699 108.800 0.047 0.000 2.666 66 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.215 66 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.215 66 G C 0.787 175.690 174.900 0.006 0.000 1.294 66 G CA 0.688 45.776 45.100 -0.019 0.000 0.811 66 G HN 0.369 nan 8.290 nan 0.000 0.594 67 W N 0.814 122.096 121.300 -0.029 0.000 2.331 67 W HA -0.056 4.604 4.660 -0.000 0.000 0.291 67 W C 2.883 179.392 176.519 -0.017 0.000 1.214 67 W CA 1.325 58.658 57.345 -0.021 0.000 1.228 67 W CB -0.420 29.027 29.460 -0.021 0.000 1.135 67 W HN 0.354 nan 8.180 nan 0.000 0.537 68 Q N 0.700 120.632 119.800 0.220 0.000 2.368 68 Q HA -0.220 4.120 4.340 -0.000 0.000 0.210 68 Q C 1.562 177.609 176.000 0.078 0.000 0.982 68 Q CA 1.954 57.829 55.803 0.120 0.000 0.884 68 Q CB -0.133 28.652 28.738 0.079 0.000 0.933 68 Q HN 0.414 nan 8.270 nan 0.000 0.460 69 E N -1.275 118.961 120.200 0.059 0.000 2.175 69 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 69 E C 1.734 178.341 176.600 0.012 0.000 0.934 69 E CA -0.214 56.200 56.400 0.023 0.000 0.870 69 E CB -0.023 29.676 29.700 -0.002 0.000 0.838 69 E HN 0.102 nan 8.360 nan 0.000 0.474 70 R N 1.085 121.577 120.500 -0.012 0.000 2.185 70 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 70 R C 2.220 178.546 176.300 0.044 0.000 1.159 70 R CA 0.927 57.007 56.100 -0.033 0.000 0.988 70 R CB -0.277 29.927 30.300 -0.159 0.000 0.871 70 R HN 0.204 nan 8.270 nan 0.000 0.458 71 L N 0.502 121.783 121.223 0.097 0.000 2.179 71 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 71 L C 2.400 179.302 176.870 0.053 0.000 1.096 71 L CA 1.548 56.445 54.840 0.095 0.000 0.779 71 L CB -0.308 41.816 42.059 0.108 0.000 0.922 71 L HN 0.121 nan 8.230 nan 0.000 0.443 72 Q N -0.611 119.213 119.800 0.040 0.000 2.163 72 Q HA -0.087 4.252 4.340 -0.000 0.000 0.198 72 Q C 2.112 178.121 176.000 0.014 0.000 0.954 72 Q CA 1.047 56.865 55.803 0.024 0.000 0.851 72 Q CB -0.048 28.701 28.738 0.019 0.000 0.928 72 Q HN 0.657 nan 8.270 nan 0.000 0.459 73 A N 1.489 124.314 122.820 0.008 0.000 1.842 73 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 73 A C 2.043 179.631 177.584 0.006 0.000 1.206 73 A CA 1.619 53.656 52.037 -0.000 0.000 0.630 73 A CB -1.216 17.776 19.000 -0.013 0.000 0.839 73 A HN 0.459 nan 8.150 nan 0.000 0.447 74 L N -0.899 120.332 121.223 0.013 0.000 2.103 74 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 74 L C 2.575 179.456 176.870 0.019 0.000 1.080 74 L CA 1.490 56.342 54.840 0.020 0.000 0.764 74 L CB -0.461 41.620 42.059 0.037 0.000 0.890 74 L HN 0.436 nan 8.230 nan 0.000 0.435 75 L N -1.528 119.706 121.223 0.019 0.000 2.131 75 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 75 L C 2.628 179.505 176.870 0.011 0.000 1.087 75 L CA 1.022 55.871 54.840 0.016 0.000 0.767 75 L CB -0.900 41.169 42.059 0.017 0.000 0.917 75 L HN 0.275 nan 8.230 nan 0.000 0.441 76 G N -0.180 108.625 108.800 0.008 0.000 2.421 76 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 76 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 76 G C 1.694 176.596 174.900 0.004 0.000 1.171 76 G CA 0.686 45.789 45.100 0.005 0.000 0.775 76 G HN 0.232 nan 8.290 nan 0.000 0.543 77 R N -0.329 120.173 120.500 0.003 0.000 2.139 77 R HA -0.023 4.317 4.340 -0.000 0.000 0.243 77 R C 2.435 178.737 176.300 0.004 0.000 1.145 77 R CA 1.732 57.834 56.100 0.003 0.000 0.976 77 R CB -0.273 30.028 30.300 0.002 0.000 0.866 77 R HN 0.465 nan 8.270 nan 0.000 0.449 78 M N 0.051 119.655 119.600 0.007 0.000 2.349 78 M HA -0.059 4.421 4.480 -0.000 0.000 0.266 78 M C 0.740 177.044 176.300 0.006 0.000 1.076 78 M CA 1.601 56.906 55.300 0.007 0.000 1.126 78 M CB 0.380 32.986 32.600 0.010 0.000 1.392 78 M HN 0.077 nan 8.290 nan 0.000 0.440 79 E N 0.329 120.532 120.200 0.005 0.000 2.489 79 E HA 0.001 4.350 4.350 -0.000 0.000 0.193 79 E C 0.254 176.856 176.600 0.003 0.000 1.057 79 E CA 0.164 56.567 56.400 0.004 0.000 0.866 79 E CB 0.430 30.133 29.700 0.005 0.000 0.916 79 E HN 0.637 nan 8.360 nan 0.000 0.500 80 E N -0.901 119.300 120.200 0.003 0.000 4.369 80 E HA 0.666 5.016 4.350 -0.000 0.000 0.215 80 E C -0.055 176.546 176.600 0.002 0.000 1.019 80 E CA -0.327 56.074 56.400 0.002 0.000 1.158 80 E CB 0.888 30.588 29.700 0.001 0.000 1.929 80 E HN -0.026 nan 8.360 nan 0.000 0.426 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