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 2oig_1_B DATA FIRST_RESID 21 DATA SEQUENCE RPFRFSPEPT LEDIRRLHAE FAAERDWEQF HQPRNLLLAL VGEVGELAEL DATA SEQUENCE FQWKSDTEPG PQAWPPKERA ALQEELSDVL IYLVALAARC HVDLPQAVIS DATA SEQUENCE KM 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.346 176.300 0.077 0.000 0.893 21 R CA 0.000 56.127 56.100 0.045 0.000 0.921 21 R CB 0.000 30.320 30.300 0.033 0.000 0.687 22 P HA 0.064 nan 4.420 nan 0.000 0.257 22 P C -1.276 176.096 177.300 0.120 0.000 1.189 22 P CA 0.398 63.542 63.100 0.074 0.000 0.780 22 P CB -0.033 31.682 31.700 0.025 0.000 0.772 23 F N 3.358 123.295 119.950 -0.020 0.000 2.377 23 F HA 0.438 4.965 4.527 -0.000 0.000 0.328 23 F C 1.004 176.792 175.800 -0.020 0.000 1.094 23 F CA -0.431 57.571 58.000 0.004 0.000 1.093 23 F CB 1.059 40.084 39.000 0.042 0.000 1.214 23 F HN 0.187 nan 8.300 nan 0.000 0.518 24 R N 2.934 122.948 120.500 -0.811 0.000 2.943 24 R HA 0.550 4.890 4.340 0.000 0.000 0.246 24 R C -1.531 174.684 176.300 -0.141 0.000 1.201 24 R CA -0.974 54.853 56.100 -0.454 0.000 1.056 24 R CB 1.707 31.808 30.300 -0.332 0.000 1.243 24 R HN 0.592 nan 8.270 nan 0.000 0.498 25 F N -0.012 119.814 119.950 -0.205 0.000 2.551 25 F HA 0.296 4.823 4.527 0.000 0.000 0.316 25 F C 0.270 176.020 175.800 -0.083 0.000 1.089 25 F CA -1.207 56.745 58.000 -0.080 0.000 0.915 25 F CB 2.499 41.500 39.000 0.001 0.000 1.186 25 F HN 0.438 nan 8.300 nan 0.000 0.456 26 S N 2.650 118.408 115.700 0.096 0.000 2.573 26 S HA 0.034 4.504 4.470 0.000 0.000 0.277 26 S C -1.920 172.713 174.600 0.054 0.000 1.346 26 S CA -0.759 57.462 58.200 0.036 0.000 1.034 26 S CB 0.493 63.696 63.200 0.005 0.000 0.879 26 S HN 0.427 nan 8.310 nan 0.000 0.528 27 P HA 0.051 nan 4.420 nan 0.000 0.258 27 P C 0.046 177.359 177.300 0.023 0.000 1.319 27 P CA 0.459 63.575 63.100 0.027 0.000 0.785 27 P CB -0.240 31.466 31.700 0.011 0.000 1.252 28 E N -2.741 117.471 120.200 0.020 0.000 2.377 28 E HA 0.207 4.557 4.350 0.000 0.000 0.277 28 E C -3.006 173.592 176.600 -0.004 0.000 1.190 28 E CA -1.422 54.984 56.400 0.010 0.000 0.917 28 E CB -0.320 29.384 29.700 0.006 0.000 1.296 28 E HN -0.262 nan 8.360 nan 0.000 0.417 29 P HA 0.092 nan 4.420 nan 0.000 0.271 29 P C -0.006 177.299 177.300 0.008 0.000 1.244 29 P CA -0.058 63.042 63.100 -0.000 0.000 0.793 29 P CB 0.342 32.040 31.700 -0.003 0.000 0.984 30 T N -1.971 112.590 114.554 0.012 0.000 2.810 30 T HA 0.232 4.582 4.350 0.000 0.000 0.277 30 T C 1.616 176.326 174.700 0.017 0.000 0.973 30 T CA -0.783 61.328 62.100 0.019 0.000 0.949 30 T CB 0.142 69.021 68.868 0.018 0.000 1.075 30 T HN 0.236 nan 8.240 nan 0.000 0.537 31 L N 0.064 121.299 121.223 0.020 0.000 2.079 31 L HA -0.088 4.252 4.340 0.000 0.000 0.210 31 L C 2.986 179.862 176.870 0.010 0.000 1.081 31 L CA 1.791 56.640 54.840 0.015 0.000 0.752 31 L CB -0.499 41.571 42.059 0.018 0.000 0.896 31 L HN 0.825 nan 8.230 nan 0.000 0.433 32 E N 0.327 120.534 120.200 0.013 0.000 2.047 32 E HA -0.221 4.129 4.350 0.000 0.000 0.191 32 E C 1.714 178.325 176.600 0.018 0.000 0.987 32 E CA 1.603 58.011 56.400 0.013 0.000 0.799 32 E CB -0.157 29.550 29.700 0.013 0.000 0.752 32 E HN 0.344 nan 8.360 nan 0.000 0.449 33 D N 0.542 120.952 120.400 0.017 0.000 2.137 33 D HA -0.210 4.430 4.640 0.000 0.000 0.189 33 D C 2.186 178.501 176.300 0.025 0.000 0.998 33 D CA 1.798 55.809 54.000 0.019 0.000 0.839 33 D CB -0.409 40.398 40.800 0.012 0.000 0.962 33 D HN 0.284 nan 8.370 nan 0.000 0.446 34 I N 0.959 121.539 120.570 0.017 0.000 2.143 34 I HA -0.344 3.826 4.170 0.000 0.000 0.245 34 I C 2.762 178.909 176.117 0.050 0.000 1.068 34 I CA 1.215 62.527 61.300 0.020 0.000 1.326 34 I CB -0.356 37.641 38.000 -0.005 0.000 1.028 34 I HN 0.060 nan 8.210 nan 0.000 0.412 35 R N 1.153 121.675 120.500 0.038 0.000 2.115 35 R HA -0.276 4.064 4.340 0.000 0.000 0.239 35 R C 2.504 178.874 176.300 0.117 0.000 1.133 35 R CA 2.403 58.538 56.100 0.060 0.000 0.935 35 R CB -0.425 29.895 30.300 0.033 0.000 0.853 35 R HN 0.323 nan 8.270 nan 0.000 0.433 36 R N 0.598 121.147 120.500 0.082 0.000 2.070 36 R HA -0.141 4.199 4.340 0.000 0.000 0.232 36 R C 2.553 178.913 176.300 0.102 0.000 1.138 36 R CA 1.923 58.072 56.100 0.082 0.000 0.936 36 R CB -0.541 29.788 30.300 0.050 0.000 0.839 36 R HN 0.308 nan 8.270 nan 0.000 0.429 37 L N 0.380 121.657 121.223 0.090 0.000 1.978 37 L HA -0.325 4.015 4.340 0.000 0.000 0.218 37 L C 3.013 179.981 176.870 0.163 0.000 1.075 37 L CA 2.149 57.045 54.840 0.093 0.000 0.767 37 L CB -1.408 40.686 42.059 0.058 0.000 0.890 37 L HN 0.515 nan 8.230 nan 0.000 0.434 38 H N 0.587 119.721 119.070 0.107 0.000 2.353 38 H HA -0.233 4.323 4.556 0.000 0.000 0.298 38 H C 2.075 177.553 175.328 0.249 0.000 1.103 38 H CA 1.906 58.076 56.048 0.203 0.000 1.293 38 H CB 0.141 29.980 29.762 0.127 0.000 1.372 38 H HN 0.364 nan 8.280 nan 0.000 0.501 39 A N 1.857 124.785 122.820 0.181 0.000 1.849 39 A HA -0.224 4.096 4.320 0.000 0.000 0.217 39 A C 2.369 179.955 177.584 0.003 0.000 1.202 39 A CA 2.015 54.106 52.037 0.089 0.000 0.629 39 A CB -0.567 18.507 19.000 0.124 0.000 0.834 39 A HN 0.550 nan 8.150 nan 0.000 0.447 40 E N -0.910 119.313 120.200 0.039 0.000 2.086 40 E HA -0.238 4.112 4.350 0.000 0.000 0.200 40 E C 1.769 178.368 176.600 -0.002 0.000 1.012 40 E CA 1.488 57.897 56.400 0.014 0.000 0.812 40 E CB -0.712 29.011 29.700 0.039 0.000 0.743 40 E HN 0.665 nan 8.360 nan 0.000 0.453 41 F N 1.481 121.359 119.950 -0.120 0.000 2.046 41 F HA -0.143 4.384 4.527 0.000 0.000 0.297 41 F C 2.259 177.909 175.800 -0.250 0.000 1.123 41 F CA 1.696 59.600 58.000 -0.160 0.000 1.199 41 F CB -0.665 38.284 39.000 -0.085 0.000 0.972 41 F HN -0.016 nan 8.300 nan 0.000 0.474 42 A N -0.428 122.163 122.820 -0.382 0.000 2.209 42 A HA 0.312 4.632 4.320 0.000 0.000 0.212 42 A C 2.071 179.457 177.584 -0.330 0.000 1.158 42 A CA 0.976 52.799 52.037 -0.356 0.000 0.742 42 A CB -1.257 17.680 19.000 -0.105 0.000 0.790 42 A HN 0.470 nan 8.150 nan 0.000 0.472 43 A N -0.867 121.797 122.820 -0.260 0.000 2.195 43 A HA 0.236 4.556 4.320 0.000 0.000 0.210 43 A C 1.701 179.132 177.584 -0.255 0.000 1.165 43 A CA 1.076 52.998 52.037 -0.193 0.000 0.806 43 A CB -0.068 18.871 19.000 -0.102 0.000 0.847 43 A HN 0.511 nan 8.150 nan 0.000 0.482 44 E N 0.656 120.635 120.200 -0.368 0.000 2.024 44 E HA 0.014 4.364 4.350 0.000 0.000 0.190 44 E C 1.165 177.449 176.600 -0.526 0.000 0.974 44 E CA 0.536 56.708 56.400 -0.381 0.000 0.810 44 E CB -0.004 29.481 29.700 -0.359 0.000 0.775 44 E HN 0.453 nan 8.360 nan 0.000 0.453 45 R N 2.150 122.096 120.500 -0.924 0.000 3.907 45 R HA 0.054 4.394 4.340 0.000 0.000 0.241 45 R C -0.871 174.845 176.300 -0.975 0.000 1.784 45 R CA 0.537 55.969 56.100 -1.112 0.000 1.509 45 R CB -0.997 28.135 30.300 -1.948 0.000 1.275 45 R HN 0.254 nan 8.270 nan 0.000 0.642 46 D N -0.870 119.219 120.400 -0.519 0.000 3.060 46 D HA -0.195 4.445 4.640 0.000 0.000 0.209 46 D C -0.475 175.727 176.300 -0.164 0.000 1.232 46 D CA 0.474 54.327 54.000 -0.245 0.000 0.841 46 D CB -0.806 39.934 40.800 -0.100 0.000 0.863 46 D HN 0.391 nan 8.370 nan 0.000 0.389 47 W N 0.283 121.324 121.300 -0.432 0.000 2.714 47 W HA 0.230 4.890 4.660 -0.000 0.000 0.353 47 W C 1.795 178.007 176.519 -0.511 0.000 0.999 47 W CA -0.374 56.585 57.345 -0.644 0.000 1.629 47 W CB -0.285 28.758 29.460 -0.694 0.000 1.106 47 W HN 0.466 nan 8.180 nan 0.000 0.545 48 E N 1.342 121.447 120.200 -0.158 0.000 2.106 48 E HA -0.223 4.127 4.350 0.000 0.000 0.192 48 E C 1.635 178.250 176.600 0.025 0.000 0.984 48 E CA 1.826 58.113 56.400 -0.189 0.000 0.806 48 E CB 0.129 29.801 29.700 -0.047 0.000 0.750 48 E HN 0.474 nan 8.360 nan 0.000 0.458 49 Q N -0.740 119.164 119.800 0.174 0.000 2.226 49 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 49 Q C 1.716 177.808 176.000 0.154 0.000 0.975 49 Q CA 1.417 57.317 55.803 0.162 0.000 0.866 49 Q CB -0.477 28.364 28.738 0.172 0.000 0.915 49 Q HN 0.226 nan 8.270 nan 0.000 0.440 50 F N 0.999 120.944 119.950 -0.008 0.000 2.558 50 F HA 0.045 4.572 4.527 0.000 0.000 0.298 50 F C 0.670 176.621 175.800 0.252 0.000 1.119 50 F CA 0.407 58.447 58.000 0.067 0.000 1.451 50 F CB -0.180 38.835 39.000 0.025 0.000 1.091 50 F HN 0.165 nan 8.300 nan 0.000 0.563 51 H N 0.715 119.939 119.070 0.257 0.000 2.588 51 H HA 0.223 4.779 4.556 0.000 0.000 0.223 51 H C -0.122 175.282 175.328 0.126 0.000 1.804 51 H CA -0.627 55.537 56.048 0.195 0.000 1.269 51 H CB -0.055 29.843 29.762 0.227 0.000 1.670 51 H HN -0.051 nan 8.280 nan 0.000 0.539 52 Q N 1.444 121.362 119.800 0.197 0.000 2.307 52 Q HA 0.149 4.489 4.340 0.000 0.000 0.262 52 Q C -1.796 174.251 176.000 0.079 0.000 0.961 52 Q CA -2.472 53.399 55.803 0.115 0.000 0.882 52 Q CB 1.961 30.738 28.738 0.065 0.000 1.264 52 Q HN 0.300 nan 8.270 nan 0.000 0.446 53 P HA -0.342 nan 4.420 nan 0.000 0.224 53 P C 0.941 178.249 177.300 0.012 0.000 1.031 53 P CA 1.993 65.117 63.100 0.040 0.000 1.031 53 P CB 0.175 31.897 31.700 0.037 0.000 0.742 54 R N -1.856 118.647 120.500 0.005 0.000 2.200 54 R HA -0.122 4.218 4.340 0.000 0.000 0.234 54 R C 1.995 178.275 176.300 -0.034 0.000 1.127 54 R CA 1.310 57.401 56.100 -0.016 0.000 0.989 54 R CB -0.561 29.730 30.300 -0.015 0.000 0.869 54 R HN 0.269 nan 8.270 nan 0.000 0.459 55 N N 0.429 119.118 118.700 -0.018 0.000 2.109 55 N HA -0.065 4.675 4.740 0.000 0.000 0.188 55 N C 1.537 176.995 175.510 -0.087 0.000 1.034 55 N CA 1.024 54.055 53.050 -0.031 0.000 0.846 55 N CB -0.115 38.389 38.487 0.027 0.000 1.010 55 N HN 0.087 nan 8.380 nan 0.000 0.425 56 L N 0.194 121.383 121.223 -0.057 0.000 2.456 56 L HA -0.035 4.305 4.340 0.000 0.000 0.224 56 L C 1.805 178.578 176.870 -0.162 0.000 1.148 56 L CA 0.220 54.988 54.840 -0.122 0.000 0.825 56 L CB -0.204 41.848 42.059 -0.012 0.000 0.937 56 L HN 0.186 nan 8.230 nan 0.000 0.450 57 L N -0.382 120.775 121.223 -0.109 0.000 2.084 57 L HA -0.039 4.301 4.340 0.000 0.000 0.202 57 L C 2.158 178.950 176.870 -0.129 0.000 1.074 57 L CA 1.576 56.360 54.840 -0.094 0.000 0.757 57 L CB -0.257 41.770 42.059 -0.054 0.000 0.918 57 L HN 0.062 nan 8.230 nan 0.000 0.444 58 L N -0.240 120.906 121.223 -0.129 0.000 2.141 58 L HA -0.074 4.266 4.340 0.000 0.000 0.209 58 L C 2.650 179.398 176.870 -0.203 0.000 1.094 58 L CA 0.976 55.738 54.840 -0.129 0.000 0.763 58 L CB -0.929 41.072 42.059 -0.098 0.000 0.908 58 L HN 0.353 nan 8.230 nan 0.000 0.437 59 A N 0.203 122.831 122.820 -0.320 0.000 1.933 59 A HA -0.199 4.121 4.320 0.000 0.000 0.218 59 A C 2.211 179.368 177.584 -0.712 0.000 1.175 59 A CA 1.886 53.566 52.037 -0.594 0.000 0.628 59 A CB -0.501 17.944 19.000 -0.926 0.000 0.814 59 A HN 0.377 nan 8.150 nan 0.000 0.444 60 L N -1.028 119.889 121.223 -0.511 0.000 2.202 60 L HA 0.093 4.433 4.340 0.000 0.000 0.205 60 L C 2.138 178.937 176.870 -0.118 0.000 1.083 60 L CA 1.378 56.076 54.840 -0.237 0.000 0.790 60 L CB -0.400 41.599 42.059 -0.100 0.000 0.942 60 L HN 0.041 nan 8.230 nan 0.000 0.452 61 V N 0.686 120.528 119.914 -0.121 0.000 2.469 61 V HA -0.207 3.913 4.120 0.000 0.000 0.251 61 V C 2.462 178.515 176.094 -0.069 0.000 1.064 61 V CA 1.918 64.172 62.300 -0.077 0.000 1.066 61 V CB -1.195 30.584 31.823 -0.072 0.000 0.667 61 V HN 0.680 nan 8.190 nan 0.000 0.461 62 G N -1.542 107.203 108.800 -0.092 0.000 2.539 62 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 62 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 62 G C 1.435 176.314 174.900 -0.034 0.000 1.141 62 G CA 0.092 45.153 45.100 -0.066 0.000 0.806 62 G HN 0.439 nan 8.290 nan 0.000 0.533 63 E N 0.558 120.745 120.200 -0.022 0.000 2.208 63 E HA -0.021 4.329 4.350 0.000 0.000 0.193 63 E C 2.677 179.297 176.600 0.033 0.000 0.988 63 E CA 0.271 56.695 56.400 0.040 0.000 0.828 63 E CB 0.007 29.782 29.700 0.126 0.000 0.763 63 E HN 0.294 nan 8.360 nan 0.000 0.478 64 V N 0.668 120.589 119.914 0.010 0.000 2.759 64 V HA -0.158 3.962 4.120 0.000 0.000 0.256 64 V C 2.231 178.323 176.094 -0.003 0.000 1.080 64 V CA 1.787 64.088 62.300 0.003 0.000 1.101 64 V CB -0.661 31.153 31.823 -0.015 0.000 0.698 64 V HN 0.281 nan 8.190 nan 0.000 0.477 65 G N -0.511 108.282 108.800 -0.011 0.000 2.404 65 G HA2 -0.174 3.786 3.960 0.000 0.000 0.213 65 G HA3 -0.174 3.786 3.960 0.000 0.000 0.213 65 G C 1.420 176.314 174.900 -0.010 0.000 1.189 65 G CA 0.564 45.651 45.100 -0.021 0.000 0.796 65 G HN 0.510 nan 8.290 nan 0.000 0.532 66 E N -0.329 119.874 120.200 0.005 0.000 2.130 66 E HA -0.140 4.210 4.350 0.000 0.000 0.196 66 E C 2.302 178.931 176.600 0.049 0.000 0.998 66 E CA 0.775 57.185 56.400 0.017 0.000 0.806 66 E CB -0.138 29.581 29.700 0.032 0.000 0.738 66 E HN 0.327 nan 8.360 nan 0.000 0.459 67 L N 0.091 121.356 121.223 0.071 0.000 2.217 67 L HA 0.007 4.347 4.340 0.000 0.000 0.211 67 L C 1.969 178.942 176.870 0.172 0.000 1.107 67 L CA 1.507 56.430 54.840 0.138 0.000 0.783 67 L CB -0.259 41.859 42.059 0.098 0.000 0.919 67 L HN 0.021 nan 8.230 nan 0.000 0.442 68 A N -1.176 121.685 122.820 0.069 0.000 1.970 68 A HA -0.104 4.216 4.320 0.000 0.000 0.216 68 A C 2.168 179.764 177.584 0.021 0.000 1.170 68 A CA 1.106 53.166 52.037 0.040 0.000 0.645 68 A CB -0.424 18.560 19.000 -0.027 0.000 0.816 68 A HN 0.512 nan 8.150 nan 0.000 0.447 69 E N 0.005 120.182 120.200 -0.039 0.000 2.153 69 E HA -0.145 4.205 4.350 0.000 0.000 0.194 69 E C 1.861 178.379 176.600 -0.137 0.000 0.988 69 E CA 0.869 57.175 56.400 -0.156 0.000 0.811 69 E CB -0.247 29.373 29.700 -0.134 0.000 0.746 69 E HN 0.626 nan 8.360 nan 0.000 0.466 70 L N -0.262 120.965 121.223 0.005 0.000 1.970 70 L HA -0.202 4.138 4.340 0.000 0.000 0.212 70 L C 2.267 179.059 176.870 -0.131 0.000 1.071 70 L CA 1.427 56.225 54.840 -0.070 0.000 0.751 70 L CB -0.543 41.539 42.059 0.038 0.000 0.889 70 L HN 0.147 nan 8.230 nan 0.000 0.432 71 F N 0.360 120.313 119.950 0.005 0.000 2.456 71 F HA -0.146 4.381 4.527 0.000 0.000 0.298 71 F C 2.703 178.500 175.800 -0.005 0.000 1.104 71 F CA 0.783 58.819 58.000 0.060 0.000 1.435 71 F CB -0.770 38.312 39.000 0.137 0.000 1.078 71 F HN 0.245 nan 8.300 nan 0.000 0.546 72 Q N 0.163 119.988 119.800 0.042 0.000 2.082 72 Q HA -0.290 4.050 4.340 0.000 0.000 0.211 72 Q C 1.713 177.776 176.000 0.106 0.000 1.002 72 Q CA 2.563 58.293 55.803 -0.121 0.000 0.868 72 Q CB -1.364 27.028 28.738 -0.577 0.000 0.931 72 Q HN 0.646 nan 8.270 nan 0.000 0.414 73 W N 1.138 122.438 121.300 -0.001 0.000 3.047 73 W HA 0.137 4.797 4.660 0.000 0.000 0.250 73 W C 1.334 177.821 176.519 -0.054 0.000 1.314 73 W CA -1.168 56.154 57.345 -0.037 0.000 1.540 73 W CB 0.436 29.852 29.460 -0.074 0.000 1.127 73 W HN 0.025 nan 8.180 nan 0.000 0.679 74 K N 0.561 121.061 120.400 0.167 0.000 3.015 74 K HA 0.359 4.679 4.320 0.000 0.000 0.340 74 K C 0.221 176.910 176.600 0.148 0.000 1.002 74 K CA 0.310 56.649 56.287 0.087 0.000 1.190 74 K CB -0.125 32.406 32.500 0.052 0.000 1.241 74 K HN -0.303 nan 8.250 nan 0.000 0.507 75 S N -0.713 115.092 115.700 0.176 0.000 2.567 75 S HA 0.043 4.513 4.470 0.000 0.000 0.270 75 S C 0.153 174.847 174.600 0.158 0.000 1.152 75 S CA -0.665 57.627 58.200 0.152 0.000 0.835 75 S CB 1.469 64.732 63.200 0.105 0.000 1.115 75 S HN 0.595 nan 8.310 nan 0.000 0.459 76 D N 1.587 122.059 120.400 0.120 0.000 2.469 76 D HA -0.151 4.489 4.640 0.000 0.000 0.216 76 D C 0.446 176.803 176.300 0.095 0.000 1.104 76 D CA 1.956 56.015 54.000 0.099 0.000 0.950 76 D CB -0.215 40.627 40.800 0.071 0.000 1.283 76 D HN 0.537 nan 8.370 nan 0.000 0.502 77 T N 1.649 116.248 114.554 0.075 0.000 3.326 77 T HA 0.295 4.645 4.350 0.000 0.000 0.274 77 T C 0.141 174.882 174.700 0.068 0.000 1.608 77 T CA -0.433 61.706 62.100 0.066 0.000 1.433 77 T CB 1.031 69.927 68.868 0.047 0.000 1.034 77 T HN 0.117 nan 8.240 nan 0.000 0.694 78 E N 1.266 121.521 120.200 0.091 0.000 2.664 78 E HA 0.327 4.677 4.350 0.000 0.000 0.245 78 E C -1.146 175.518 176.600 0.107 0.000 1.016 78 E CA -2.144 54.310 56.400 0.090 0.000 0.963 78 E CB 0.614 30.375 29.700 0.101 0.000 1.360 78 E HN 0.024 nan 8.360 nan 0.000 0.472 79 P HA -0.158 nan 4.420 nan 0.000 0.214 79 P C -0.249 177.137 177.300 0.143 0.000 1.164 79 P CA 1.656 64.834 63.100 0.130 0.000 0.942 79 P CB -0.124 31.675 31.700 0.165 0.000 0.791 80 G N -3.609 105.340 108.800 0.249 0.000 2.640 80 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 80 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 80 G C -2.561 172.220 174.900 -0.198 0.000 1.229 80 G CA -0.540 44.639 45.100 0.132 0.000 0.796 80 G HN -0.085 nan 8.290 nan 0.000 0.654 81 P HA -0.261 nan 4.420 nan 0.000 0.207 81 P C 2.127 178.774 177.300 -1.088 0.000 1.115 81 P CA 2.629 64.369 63.100 -2.266 0.000 0.956 81 P CB -0.138 30.731 31.700 -1.385 0.000 0.774 82 Q N -0.803 118.654 119.800 -0.573 0.000 2.468 82 Q HA -0.195 4.145 4.340 0.000 0.000 0.216 82 Q C 1.229 177.132 176.000 -0.162 0.000 0.991 82 Q CA 1.905 57.526 55.803 -0.303 0.000 0.900 82 Q CB -0.935 27.672 28.738 -0.219 0.000 0.930 82 Q HN 0.222 nan 8.270 nan 0.000 0.473 83 A N -0.881 121.864 122.820 -0.124 0.000 2.508 83 A HA 0.227 4.547 4.320 0.000 0.000 0.257 83 A C -0.382 177.305 177.584 0.170 0.000 1.226 83 A CA -0.748 51.305 52.037 0.027 0.000 0.947 83 A CB 0.121 19.147 19.000 0.044 0.000 1.079 83 A HN 0.315 nan 8.150 nan 0.000 0.531 84 W N 0.970 122.243 121.300 -0.046 0.000 2.034 84 W HA 0.390 5.050 4.660 -0.000 0.000 0.357 84 W C -2.384 174.109 176.519 -0.043 0.000 1.326 84 W CA -1.980 55.331 57.345 -0.056 0.000 1.318 84 W CB -0.647 28.759 29.460 -0.091 0.000 1.193 84 W HN 0.034 nan 8.180 nan 0.000 0.620 85 P HA 0.014 nan 4.420 nan 0.000 0.272 85 P C -1.561 175.796 177.300 0.096 0.000 1.240 85 P CA -0.392 62.759 63.100 0.086 0.000 0.791 85 P CB 0.347 32.062 31.700 0.025 0.000 0.978 86 P HA -0.198 nan 4.420 nan 0.000 0.210 86 P C 1.006 178.337 177.300 0.051 0.000 1.189 86 P CA 2.020 65.151 63.100 0.051 0.000 0.920 86 P CB -0.005 31.714 31.700 0.031 0.000 0.782 87 K N -0.160 120.260 120.400 0.033 0.000 2.189 87 K HA -0.198 4.122 4.320 0.000 0.000 0.207 87 K C 2.253 178.873 176.600 0.034 0.000 1.046 87 K CA 1.683 57.984 56.287 0.025 0.000 0.928 87 K CB -0.242 32.264 32.500 0.010 0.000 0.720 87 K HN 0.350 nan 8.250 nan 0.000 0.458 88 E N 0.064 120.292 120.200 0.046 0.000 2.051 88 E HA -0.086 4.264 4.350 0.000 0.000 0.189 88 E C 2.093 178.808 176.600 0.192 0.000 0.979 88 E CA 0.512 56.950 56.400 0.062 0.000 0.803 88 E CB 0.058 29.748 29.700 -0.016 0.000 0.761 88 E HN 0.218 nan 8.360 nan 0.000 0.451 89 R N 0.433 121.064 120.500 0.219 0.000 2.127 89 R HA -0.108 4.232 4.340 0.000 0.000 0.238 89 R C 2.204 178.553 176.300 0.081 0.000 1.134 89 R CA 1.095 57.292 56.100 0.163 0.000 0.975 89 R CB -0.172 30.178 30.300 0.083 0.000 0.865 89 R HN 0.091 nan 8.270 nan 0.000 0.447 90 A N 0.661 123.521 122.820 0.067 0.000 1.970 90 A HA 0.056 4.376 4.320 0.000 0.000 0.216 90 A C 2.256 179.866 177.584 0.043 0.000 1.170 90 A CA 1.189 53.249 52.037 0.038 0.000 0.645 90 A CB -0.253 18.764 19.000 0.028 0.000 0.816 90 A HN 0.351 nan 8.150 nan 0.000 0.447 91 A N -0.409 122.446 122.820 0.059 0.000 1.929 91 A HA 0.059 4.379 4.320 0.000 0.000 0.216 91 A C 2.046 179.679 177.584 0.082 0.000 1.176 91 A CA 1.518 53.589 52.037 0.056 0.000 0.628 91 A CB -0.559 18.468 19.000 0.043 0.000 0.816 91 A HN 0.525 nan 8.150 nan 0.000 0.444 92 L N 0.247 121.544 121.223 0.123 0.000 1.990 92 L HA -0.261 4.079 4.340 0.000 0.000 0.213 92 L C 2.515 179.439 176.870 0.089 0.000 1.072 92 L CA 2.453 57.386 54.840 0.155 0.000 0.755 92 L CB -1.076 41.086 42.059 0.171 0.000 0.889 92 L HN 0.543 nan 8.230 nan 0.000 0.432 93 Q N -0.568 119.256 119.800 0.041 0.000 1.998 93 Q HA -0.300 4.040 4.340 0.000 0.000 0.209 93 Q C 1.990 177.998 176.000 0.014 0.000 1.002 93 Q CA 2.301 58.107 55.803 0.006 0.000 0.858 93 Q CB -0.467 28.264 28.738 -0.012 0.000 0.932 93 Q HN 0.610 nan 8.270 nan 0.000 0.416 94 E N 0.326 120.537 120.200 0.018 0.000 2.119 94 E HA -0.279 4.071 4.350 0.000 0.000 0.221 94 E C 1.938 178.556 176.600 0.031 0.000 1.062 94 E CA 1.699 58.110 56.400 0.018 0.000 0.894 94 E CB -0.219 29.499 29.700 0.029 0.000 0.785 94 E HN 0.345 nan 8.360 nan 0.000 0.472 95 E N 0.395 120.629 120.200 0.057 0.000 2.118 95 E HA -0.165 4.185 4.350 0.000 0.000 0.195 95 E C 2.288 178.928 176.600 0.066 0.000 0.992 95 E CA 0.886 57.330 56.400 0.074 0.000 0.804 95 E CB -0.311 29.454 29.700 0.108 0.000 0.741 95 E HN 0.398 nan 8.360 nan 0.000 0.458 96 L N 0.546 121.801 121.223 0.053 0.000 2.131 96 L HA -0.056 4.284 4.340 0.000 0.000 0.206 96 L C 2.438 179.310 176.870 0.003 0.000 1.087 96 L CA 0.720 55.580 54.840 0.033 0.000 0.767 96 L CB -0.394 41.678 42.059 0.022 0.000 0.917 96 L HN -0.003 nan 8.230 nan 0.000 0.441 97 S N 0.067 115.759 115.700 -0.013 0.000 2.359 97 S HA -0.224 4.246 4.470 0.000 0.000 0.223 97 S C 1.573 176.147 174.600 -0.044 0.000 1.039 97 S CA 1.622 59.798 58.200 -0.040 0.000 1.042 97 S CB -0.371 62.802 63.200 -0.045 0.000 0.915 97 S HN 0.446 nan 8.310 nan 0.000 0.439 98 D N 1.049 121.437 120.400 -0.019 0.000 2.092 98 D HA -0.100 4.540 4.640 0.000 0.000 0.193 98 D C 2.178 178.499 176.300 0.034 0.000 0.994 98 D CA 1.279 55.267 54.000 -0.020 0.000 0.828 98 D CB -0.508 40.335 40.800 0.072 0.000 0.963 98 D HN 0.212 nan 8.370 nan 0.000 0.450 99 V N 1.392 121.354 119.914 0.081 0.000 2.282 99 V HA -0.261 3.859 4.120 0.000 0.000 0.249 99 V C 2.600 178.728 176.094 0.056 0.000 1.057 99 V CA 1.343 63.703 62.300 0.099 0.000 1.032 99 V CB -0.591 31.267 31.823 0.059 0.000 0.645 99 V HN 0.109 nan 8.190 nan 0.000 0.447 100 L N -0.189 121.036 121.223 0.004 0.000 1.961 100 L HA -0.145 4.195 4.340 0.000 0.000 0.210 100 L C 2.254 179.081 176.870 -0.072 0.000 1.072 100 L CA 1.948 56.774 54.840 -0.023 0.000 0.749 100 L CB -0.471 41.567 42.059 -0.035 0.000 0.889 100 L HN 0.203 nan 8.230 nan 0.000 0.432 101 I N -1.529 118.958 120.570 -0.139 0.000 2.285 101 I HA -0.433 3.737 4.170 0.000 0.000 0.253 101 I C 1.946 177.825 176.117 -0.397 0.000 1.104 101 I CA 1.830 62.960 61.300 -0.284 0.000 1.372 101 I CB -0.463 37.343 38.000 -0.322 0.000 1.057 101 I HN 0.367 nan 8.210 nan 0.000 0.431 102 Y N -1.006 119.201 120.300 -0.154 0.000 2.389 102 Y HA -0.073 4.477 4.550 -0.000 0.000 0.292 102 Y C 2.266 178.080 175.900 -0.142 0.000 1.117 102 Y CA 0.047 58.046 58.100 -0.168 0.000 1.195 102 Y CB 0.025 38.424 38.460 -0.102 0.000 1.076 102 Y HN 0.033 nan 8.280 nan 0.000 0.548 103 L N -0.227 121.032 121.223 0.059 0.000 2.042 103 L HA -0.170 4.170 4.340 0.000 0.000 0.210 103 L C 1.971 178.827 176.870 -0.023 0.000 1.076 103 L CA 1.558 56.408 54.840 0.017 0.000 0.749 103 L CB -0.697 41.369 42.059 0.012 0.000 0.893 103 L HN 0.022 nan 8.230 nan 0.000 0.432 104 V N -0.250 119.624 119.914 -0.067 0.000 2.515 104 V HA -0.183 3.937 4.120 0.000 0.000 0.250 104 V C 2.625 178.650 176.094 -0.114 0.000 1.058 104 V CA 1.424 63.670 62.300 -0.089 0.000 1.064 104 V CB -1.294 30.461 31.823 -0.113 0.000 0.675 104 V HN 0.584 nan 8.190 nan 0.000 0.461 105 A N -0.438 122.274 122.820 -0.181 0.000 2.030 105 A HA 0.055 4.375 4.320 0.000 0.000 0.215 105 A C 2.015 179.573 177.584 -0.045 0.000 1.164 105 A CA 1.070 53.010 52.037 -0.162 0.000 0.697 105 A CB -0.218 18.565 19.000 -0.362 0.000 0.827 105 A HN 0.432 nan 8.150 nan 0.000 0.457 106 L N -0.195 121.014 121.223 -0.023 0.000 2.049 106 L HA 0.148 4.488 4.340 0.000 0.000 0.203 106 L C 2.549 179.428 176.870 0.015 0.000 1.074 106 L CA 2.124 56.970 54.840 0.009 0.000 0.749 106 L CB -0.917 41.146 42.059 0.006 0.000 0.907 106 L HN 0.269 nan 8.230 nan 0.000 0.439 107 A N -0.043 122.779 122.820 0.003 0.000 1.917 107 A HA -0.195 4.125 4.320 0.000 0.000 0.219 107 A C 2.443 180.031 177.584 0.007 0.000 1.182 107 A CA 2.313 54.354 52.037 0.007 0.000 0.633 107 A CB -1.309 17.690 19.000 -0.001 0.000 0.819 107 A HN 0.632 nan 8.150 nan 0.000 0.448 108 A N -0.646 122.169 122.820 -0.008 0.000 1.872 108 A HA -0.081 4.239 4.320 0.000 0.000 0.214 108 A C 2.150 179.719 177.584 -0.024 0.000 1.187 108 A CA 1.900 53.920 52.037 -0.029 0.000 0.614 108 A CB -0.405 18.584 19.000 -0.018 0.000 0.826 108 A HN 0.425 nan 8.150 nan 0.000 0.442 109 R N -0.233 120.290 120.500 0.038 0.000 2.241 109 R HA -0.069 4.271 4.340 0.000 0.000 0.224 109 R C 1.193 177.574 176.300 0.135 0.000 1.101 109 R CA 1.726 57.882 56.100 0.094 0.000 0.995 109 R CB -1.199 29.171 30.300 0.116 0.000 0.870 109 R HN 0.531 nan 8.270 nan 0.000 0.463 110 C N -0.490 118.873 119.300 0.105 0.000 2.791 110 C HA 0.291 4.751 4.460 0.000 0.000 0.270 110 C C -0.192 174.919 174.990 0.202 0.000 1.257 110 C CA -0.468 58.625 59.018 0.125 0.000 1.699 110 C CB -1.391 26.393 27.740 0.073 0.000 1.904 110 C HN 0.595 nan 8.230 nan 0.000 0.603 111 H N -0.048 119.042 119.070 0.033 0.000 2.680 111 H HA -0.137 4.419 4.556 0.000 0.000 0.328 111 H C -0.753 174.589 175.328 0.023 0.000 1.139 111 H CA 0.675 56.741 56.048 0.030 0.000 1.124 111 H CB -1.052 28.726 29.762 0.028 0.000 1.584 111 H HN 0.313 nan 8.280 nan 0.000 0.410 112 V N 1.749 121.709 119.914 0.076 0.000 2.588 112 V HA 0.067 4.187 4.120 0.000 0.000 0.304 112 V C 0.448 176.559 176.094 0.028 0.000 1.042 112 V CA -0.716 61.616 62.300 0.053 0.000 0.877 112 V CB 2.199 34.046 31.823 0.041 0.000 0.996 112 V HN 0.338 nan 8.190 nan 0.000 0.425 113 D N 3.590 124.007 120.400 0.028 0.000 2.508 113 D HA 0.105 4.745 4.640 0.000 0.000 0.224 113 D C 0.952 177.260 176.300 0.015 0.000 1.171 113 D CA -0.202 53.809 54.000 0.019 0.000 1.006 113 D CB 0.847 41.661 40.800 0.022 0.000 1.073 113 D HN 0.410 nan 8.370 nan 0.000 0.513 114 L N 5.308 126.538 121.223 0.011 0.000 2.043 114 L HA -0.086 4.254 4.340 0.000 0.000 0.212 114 L C -0.948 175.929 176.870 0.012 0.000 1.075 114 L CA 2.017 56.863 54.840 0.010 0.000 0.752 114 L CB -0.910 41.152 42.059 0.005 0.000 0.891 114 L HN 0.334 nan 8.230 nan 0.000 0.432 115 P HA -0.158 nan 4.420 nan 0.000 0.217 115 P C 1.425 178.733 177.300 0.013 0.000 1.154 115 P CA 1.099 64.208 63.100 0.015 0.000 0.841 115 P CB 0.013 31.722 31.700 0.015 0.000 0.788 116 Q N -0.259 119.549 119.800 0.012 0.000 2.245 116 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 116 Q C 1.777 177.783 176.000 0.011 0.000 0.955 116 Q CA 1.126 56.936 55.803 0.011 0.000 0.870 116 Q CB -0.576 28.170 28.738 0.012 0.000 0.945 116 Q HN 0.052 nan 8.270 nan 0.000 0.461 117 A N -0.375 122.452 122.820 0.012 0.000 2.209 117 A HA 0.017 4.337 4.320 0.000 0.000 0.212 117 A C 1.793 179.383 177.584 0.009 0.000 1.158 117 A CA 0.709 52.753 52.037 0.011 0.000 0.742 117 A CB 0.036 19.044 19.000 0.013 0.000 0.790 117 A HN 0.286 nan 8.150 nan 0.000 0.472 118 V N -0.319 119.600 119.914 0.009 0.000 2.878 118 V HA -0.067 4.053 4.120 0.000 0.000 0.250 118 V C 2.173 178.269 176.094 0.004 0.000 1.075 118 V CA 0.867 63.172 62.300 0.007 0.000 1.096 118 V CB -0.321 31.508 31.823 0.010 0.000 0.724 118 V HN 0.480 nan 8.190 nan 0.000 0.467 119 I N 0.156 120.729 120.570 0.004 0.000 2.296 119 I HA -0.066 4.104 4.170 0.000 0.000 0.242 119 I C 2.475 178.593 176.117 0.002 0.000 1.087 119 I CA 1.151 62.452 61.300 0.002 0.000 1.393 119 I CB -1.076 36.925 38.000 0.002 0.000 1.093 119 I HN 0.250 nan 8.210 nan 0.000 0.421 120 S N 0.823 116.525 115.700 0.004 0.000 2.461 120 S HA -0.193 4.277 4.470 0.000 0.000 0.246 120 S C 1.635 176.237 174.600 0.003 0.000 1.007 120 S CA 1.176 59.378 58.200 0.004 0.000 0.976 120 S CB -0.266 62.938 63.200 0.006 0.000 0.763 120 S HN 0.362 nan 8.310 nan 0.000 0.508 121 K N 0.118 120.520 120.400 0.002 0.000 2.458 121 K HA 0.206 4.526 4.320 0.000 0.000 0.194 121 K C 0.231 176.830 176.600 -0.001 0.000 1.024 121 K CA 0.342 56.630 56.287 0.001 0.000 1.108 121 K CB 0.104 32.604 32.500 0.001 0.000 0.846 121 K HN 0.412 nan 8.250 nan 0.000 0.518 122 M N 0.000 119.599 119.600 -0.002 0.000 2.572 122 M HA 0.000 4.480 4.480 0.000 0.000 0.227 122 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 122 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 122 M HN 0.000 nan 8.290 nan 0.000 0.411