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 1a5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 E N 2.204 122.393 120.200 -0.018 0.000 2.271 2 E HA -0.120 4.230 4.350 0.000 0.000 0.223 2 E C -0.983 175.607 176.600 -0.017 0.000 1.223 2 E CA 0.440 56.831 56.400 -0.015 0.000 0.704 2 E CB -1.685 28.008 29.700 -0.013 0.000 1.194 2 E HN 0.480 nan 8.360 nan 0.000 0.375 3 L N 0.981 122.192 121.223 -0.019 0.000 2.410 3 L HA 0.185 4.525 4.340 0.000 0.000 0.273 3 L C 1.431 178.292 176.870 -0.015 0.000 1.144 3 L CA 0.271 55.099 54.840 -0.021 0.000 0.863 3 L CB 0.212 42.255 42.059 -0.026 0.000 1.140 3 L HN 0.293 nan 8.230 nan 0.000 0.463 4 T N 0.242 114.787 114.554 -0.014 0.000 2.788 4 T HA 0.251 4.601 4.350 0.000 0.000 0.280 4 T C -1.845 172.851 174.700 -0.007 0.000 0.984 4 T CA -1.678 60.417 62.100 -0.009 0.000 0.972 4 T CB 1.128 69.992 68.868 -0.007 0.000 1.039 4 T HN 0.308 nan 8.240 nan 0.000 0.530 5 P HA -0.093 nan 4.420 nan 0.000 0.217 5 P C 1.758 179.058 177.300 -0.001 0.000 1.150 5 P CA 0.987 64.087 63.100 -0.001 0.000 0.832 5 P CB -0.042 31.659 31.700 0.001 0.000 0.787 6 R N 0.306 120.805 120.500 -0.001 0.000 2.115 6 R HA -0.091 4.249 4.340 0.000 0.000 0.230 6 R C 1.699 177.996 176.300 -0.004 0.000 1.111 6 R CA 1.440 57.540 56.100 0.001 0.000 0.976 6 R CB -1.133 29.169 30.300 0.003 0.000 0.870 6 R HN 0.228 nan 8.270 nan 0.000 0.445 7 E N 1.260 121.453 120.200 -0.011 0.000 2.072 7 E HA -0.078 4.272 4.350 0.000 0.000 0.190 7 E C 1.922 178.509 176.600 -0.022 0.000 0.982 7 E CA 1.028 57.415 56.400 -0.023 0.000 0.803 7 E CB 0.068 29.750 29.700 -0.030 0.000 0.755 7 E HN 0.374 nan 8.360 nan 0.000 0.453 8 K N 0.717 121.108 120.400 -0.015 0.000 2.147 8 K HA -0.160 4.160 4.320 0.000 0.000 0.205 8 K C 1.764 178.365 176.600 0.002 0.000 1.049 8 K CA 1.233 57.514 56.287 -0.010 0.000 0.936 8 K CB -0.031 32.465 32.500 -0.007 0.000 0.722 8 K HN 0.023 nan 8.250 nan 0.000 0.446 9 D N 1.027 121.430 120.400 0.005 0.000 2.097 9 D HA -0.111 4.529 4.640 0.000 0.000 0.197 9 D C 1.640 177.953 176.300 0.021 0.000 0.984 9 D CA 1.111 55.119 54.000 0.013 0.000 0.826 9 D CB 0.207 41.013 40.800 0.011 0.000 0.973 9 D HN -0.074 nan 8.370 nan 0.000 0.460 10 K N 0.161 120.570 120.400 0.016 0.000 2.280 10 K HA -0.057 4.263 4.320 0.000 0.000 0.202 10 K C 2.216 178.849 176.600 0.055 0.000 1.047 10 K CA 0.189 56.493 56.287 0.028 0.000 0.942 10 K CB -0.247 32.258 32.500 0.009 0.000 0.739 10 K HN 0.331 nan 8.250 nan 0.000 0.457 11 L N 0.588 121.830 121.223 0.033 0.000 2.201 11 L HA -0.114 4.226 4.340 0.000 0.000 0.212 11 L C 2.398 179.342 176.870 0.123 0.000 1.105 11 L CA 0.488 55.363 54.840 0.058 0.000 0.775 11 L CB -0.274 41.788 42.059 0.006 0.000 0.913 11 L HN 0.127 nan 8.230 nan 0.000 0.440 12 L N -0.645 120.624 121.223 0.077 0.000 2.056 12 L HA -0.227 4.113 4.340 0.000 0.000 0.207 12 L C 2.436 179.348 176.870 0.068 0.000 1.078 12 L CA 0.996 55.875 54.840 0.064 0.000 0.749 12 L CB -0.025 42.056 42.059 0.037 0.000 0.901 12 L HN 0.195 nan 8.230 nan 0.000 0.433 13 L N -0.729 120.538 121.223 0.073 0.000 2.017 13 L HA -0.226 4.114 4.340 0.000 0.000 0.208 13 L C 2.237 179.156 176.870 0.081 0.000 1.073 13 L CA 1.869 56.744 54.840 0.058 0.000 0.745 13 L CB -0.862 41.229 42.059 0.053 0.000 0.894 13 L HN 0.336 nan 8.230 nan 0.000 0.432 14 F N 0.047 119.987 119.950 -0.016 0.000 2.095 14 F HA -0.264 4.263 4.527 0.000 0.000 0.298 14 F C 2.239 178.032 175.800 -0.012 0.000 1.104 14 F CA 2.393 60.384 58.000 -0.015 0.000 1.232 14 F CB -0.734 38.255 39.000 -0.018 0.000 0.987 14 F HN 0.096 nan 8.300 nan 0.000 0.475 15 T N 0.715 115.330 114.554 0.102 0.000 2.746 15 T HA -0.136 4.214 4.350 0.000 0.000 0.267 15 T C 2.214 176.864 174.700 -0.083 0.000 1.039 15 T CA 1.272 63.367 62.100 -0.009 0.000 1.142 15 T CB -0.855 68.071 68.868 0.097 0.000 0.866 15 T HN 0.400 nan 8.240 nan 0.000 0.444 16 A N 1.554 124.346 122.820 -0.047 0.000 1.908 16 A HA 0.115 4.435 4.320 0.000 0.000 0.218 16 A C 2.638 180.164 177.584 -0.097 0.000 1.181 16 A CA 1.842 53.845 52.037 -0.056 0.000 0.627 16 A CB -1.073 17.905 19.000 -0.038 0.000 0.818 16 A HN 0.517 nan 8.150 nan 0.000 0.445 17 A N -0.547 122.193 122.820 -0.133 0.000 1.969 17 A HA 0.043 4.363 4.320 0.000 0.000 0.218 17 A C 2.119 179.582 177.584 -0.202 0.000 1.169 17 A CA 1.242 53.185 52.037 -0.156 0.000 0.635 17 A CB -0.500 18.405 19.000 -0.159 0.000 0.810 17 A HN 0.471 nan 8.150 nan 0.000 0.445 18 L N -0.386 120.663 121.223 -0.289 0.000 2.083 18 L HA -0.174 4.166 4.340 0.000 0.000 0.209 18 L C 2.505 179.291 176.870 -0.141 0.000 1.083 18 L CA 1.136 55.819 54.840 -0.262 0.000 0.752 18 L CB -0.457 41.426 42.059 -0.293 0.000 0.899 18 L HN 0.290 nan 8.230 nan 0.000 0.433 19 V N -0.143 119.705 119.914 -0.111 0.000 2.270 19 V HA -0.275 3.845 4.120 0.000 0.000 0.245 19 V C 2.744 178.799 176.094 -0.065 0.000 1.043 19 V CA 1.779 64.037 62.300 -0.070 0.000 1.014 19 V CB -0.997 30.793 31.823 -0.054 0.000 0.645 19 V HN 0.479 nan 8.190 nan 0.000 0.447 20 A N -0.276 122.501 122.820 -0.073 0.000 1.883 20 A HA -0.310 4.010 4.320 0.000 0.000 0.217 20 A C 2.301 179.850 177.584 -0.059 0.000 1.186 20 A CA 2.188 54.187 52.037 -0.063 0.000 0.624 20 A CB -0.655 18.302 19.000 -0.071 0.000 0.822 20 A HN 0.631 nan 8.150 nan 0.000 0.444 21 E N -0.359 119.798 120.200 -0.072 0.000 2.070 21 E HA -0.265 4.085 4.350 0.000 0.000 0.197 21 E C 2.278 178.849 176.600 -0.048 0.000 1.004 21 E CA 1.512 57.874 56.400 -0.062 0.000 0.805 21 E CB -0.123 29.528 29.700 -0.082 0.000 0.744 21 E HN 0.616 nan 8.360 nan 0.000 0.451 22 R N -0.231 120.239 120.500 -0.050 0.000 2.092 22 R HA -0.057 4.283 4.340 0.000 0.000 0.231 22 R C 2.608 178.891 176.300 -0.029 0.000 1.119 22 R CA 1.351 57.430 56.100 -0.036 0.000 0.970 22 R CB -0.142 30.137 30.300 -0.036 0.000 0.864 22 R HN 0.138 nan 8.270 nan 0.000 0.440 23 R N 0.304 120.786 120.500 -0.031 0.000 2.075 23 R HA -0.108 4.232 4.340 0.000 0.000 0.232 23 R C 2.264 178.551 176.300 -0.022 0.000 1.126 23 R CA 0.991 57.077 56.100 -0.024 0.000 0.963 23 R CB -0.433 29.853 30.300 -0.024 0.000 0.858 23 R HN 0.111 nan 8.270 nan 0.000 0.435 24 L N 0.901 122.108 121.223 -0.026 0.000 2.083 24 L HA -0.071 4.269 4.340 0.000 0.000 0.209 24 L C 2.231 179.089 176.870 -0.020 0.000 1.083 24 L CA 1.773 56.599 54.840 -0.024 0.000 0.752 24 L CB -0.505 41.536 42.059 -0.030 0.000 0.899 24 L HN 0.119 nan 8.230 nan 0.000 0.433 25 A N -0.494 122.314 122.820 -0.020 0.000 1.933 25 A HA -0.186 4.134 4.320 0.000 0.000 0.218 25 A C 2.349 179.925 177.584 -0.013 0.000 1.175 25 A CA 1.524 53.552 52.037 -0.016 0.000 0.628 25 A CB -0.537 18.453 19.000 -0.016 0.000 0.814 25 A HN 0.505 nan 8.150 nan 0.000 0.444 26 R N -1.432 119.060 120.500 -0.013 0.000 2.280 26 R HA 0.079 4.419 4.340 0.000 0.000 0.207 26 R C 1.189 177.484 176.300 -0.009 0.000 1.043 26 R CA 0.642 56.736 56.100 -0.011 0.000 1.006 26 R CB -0.202 30.092 30.300 -0.011 0.000 0.885 26 R HN 0.764 nan 8.270 nan 0.000 0.467 27 G N 1.014 109.807 108.800 -0.011 0.000 2.130 27 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 27 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 27 G C -0.023 174.871 174.900 -0.009 0.000 0.999 27 G CA -0.399 44.695 45.100 -0.009 0.000 0.686 27 G HN 0.119 nan 8.290 nan 0.000 0.515 28 L N -0.092 121.125 121.223 -0.010 0.000 2.399 28 L HA 0.436 4.776 4.340 0.000 0.000 0.266 28 L C 0.998 177.862 176.870 -0.009 0.000 1.114 28 L CA -0.593 54.242 54.840 -0.009 0.000 0.804 28 L CB 0.895 42.948 42.059 -0.009 0.000 1.146 28 L HN 0.003 nan 8.230 nan 0.000 0.451 29 K N 2.965 123.361 120.400 -0.006 0.000 2.312 29 K HA 0.365 4.685 4.320 0.000 0.000 0.287 29 K C -0.615 175.983 176.600 -0.004 0.000 1.062 29 K CA -0.337 55.947 56.287 -0.004 0.000 0.934 29 K CB 0.741 33.241 32.500 -0.000 0.000 1.027 29 K HN 0.405 nan 8.250 nan 0.000 0.478 30 L N 3.361 124.579 121.223 -0.008 0.000 2.452 30 L HA 0.045 4.385 4.340 0.000 0.000 0.267 30 L C 0.853 177.726 176.870 0.006 0.000 1.188 30 L CA -0.477 54.358 54.840 -0.009 0.000 0.821 30 L CB 0.109 42.154 42.059 -0.023 0.000 1.102 30 L HN 0.752 nan 8.230 nan 0.000 0.470 31 N N 0.397 119.104 118.700 0.012 0.000 2.566 31 N HA -0.006 4.734 4.740 0.000 0.000 0.299 31 N C 0.660 176.209 175.510 0.065 0.000 1.277 31 N CA -0.401 52.677 53.050 0.046 0.000 0.965 31 N CB 0.048 38.565 38.487 0.050 0.000 1.142 31 N HN 0.555 nan 8.380 nan 0.000 0.596 32 Y N 0.510 120.805 120.300 -0.009 0.000 2.049 32 Y HA -0.008 4.542 4.550 0.000 0.000 0.277 32 Y C -0.897 174.998 175.900 -0.008 0.000 1.143 32 Y CA 2.347 60.442 58.100 -0.008 0.000 1.115 32 Y CB -1.440 37.016 38.460 -0.006 0.000 0.975 32 Y HN 0.499 nan 8.280 nan 0.000 0.487 33 P HA -0.160 nan 4.420 nan 0.000 0.218 33 P C 0.911 178.086 177.300 -0.208 0.000 1.149 33 P CA 2.103 65.020 63.100 -0.306 0.000 0.817 33 P CB -0.057 31.590 31.700 -0.089 0.000 0.785 34 E N 0.157 120.286 120.200 -0.119 0.000 2.051 34 E HA -0.108 4.242 4.350 0.000 0.000 0.192 34 E C 2.346 178.882 176.600 -0.106 0.000 0.991 34 E CA 1.405 57.751 56.400 -0.091 0.000 0.799 34 E CB -0.422 29.246 29.700 -0.054 0.000 0.748 34 E HN 0.217 nan 8.360 nan 0.000 0.449 35 S N 0.449 116.081 115.700 -0.115 0.000 2.359 35 S HA -0.154 4.316 4.470 0.000 0.000 0.224 35 S C 2.244 176.767 174.600 -0.127 0.000 1.035 35 S CA 1.196 59.334 58.200 -0.103 0.000 1.018 35 S CB -0.251 62.903 63.200 -0.075 0.000 0.876 35 S HN 0.065 nan 8.310 nan 0.000 0.448 36 V N 2.186 121.974 119.914 -0.211 0.000 2.295 36 V HA -0.218 3.902 4.120 0.000 0.000 0.246 36 V C 2.670 178.695 176.094 -0.116 0.000 1.049 36 V CA 1.717 63.903 62.300 -0.190 0.000 1.024 36 V CB -1.372 30.261 31.823 -0.317 0.000 0.648 36 V HN 0.543 nan 8.190 nan 0.000 0.447 37 A N -0.164 122.583 122.820 -0.121 0.000 1.883 37 A HA -0.215 4.105 4.320 0.000 0.000 0.217 37 A C 2.198 179.751 177.584 -0.052 0.000 1.186 37 A CA 2.221 54.211 52.037 -0.078 0.000 0.624 37 A CB -0.620 18.328 19.000 -0.086 0.000 0.822 37 A HN 0.443 nan 8.150 nan 0.000 0.444 38 L N -0.098 121.090 121.223 -0.058 0.000 2.017 38 L HA -0.102 4.238 4.340 0.000 0.000 0.208 38 L C 2.285 179.165 176.870 0.017 0.000 1.073 38 L CA 1.838 56.658 54.840 -0.033 0.000 0.745 38 L CB -0.335 41.694 42.059 -0.050 0.000 0.894 38 L HN 0.458 nan 8.230 nan 0.000 0.432 39 I N -1.718 118.852 120.570 0.000 0.000 2.353 39 I HA -0.216 3.954 4.170 0.000 0.000 0.248 39 I C 2.352 178.545 176.117 0.127 0.000 1.119 39 I CA 0.949 62.276 61.300 0.045 0.000 1.417 39 I CB -0.435 37.556 38.000 -0.015 0.000 1.078 39 I HN 0.149 nan 8.210 nan 0.000 0.421 40 S N 0.998 116.733 115.700 0.058 0.000 2.356 40 S HA -0.164 4.306 4.470 0.000 0.000 0.223 40 S C 2.285 176.926 174.600 0.068 0.000 1.032 40 S CA 1.480 59.713 58.200 0.054 0.000 1.005 40 S CB -0.343 62.866 63.200 0.014 0.000 0.867 40 S HN 0.544 nan 8.310 nan 0.000 0.449 41 A N 0.809 123.668 122.820 0.066 0.000 1.969 41 A HA -0.031 4.289 4.320 0.000 0.000 0.218 41 A C 1.861 179.489 177.584 0.073 0.000 1.169 41 A CA 1.229 53.306 52.037 0.066 0.000 0.635 41 A CB -0.802 18.219 19.000 0.035 0.000 0.810 41 A HN 0.516 nan 8.150 nan 0.000 0.445 42 F N 0.938 120.881 119.950 -0.012 0.000 2.095 42 F HA -0.206 4.321 4.527 0.000 0.000 0.298 42 F C 1.868 177.664 175.800 -0.006 0.000 1.104 42 F CA 1.990 59.985 58.000 -0.007 0.000 1.232 42 F CB -0.319 38.676 39.000 -0.008 0.000 0.987 42 F HN 0.186 nan 8.300 nan 0.000 0.475 43 I N 0.012 120.532 120.570 -0.082 0.000 2.226 43 I HA -0.350 3.820 4.170 0.000 0.000 0.245 43 I C 2.534 178.527 176.117 -0.207 0.000 1.100 43 I CA 1.491 62.696 61.300 -0.158 0.000 1.374 43 I CB -0.503 37.530 38.000 0.056 0.000 1.057 43 I HN 0.237 nan 8.210 nan 0.000 0.413 44 M N -0.101 119.423 119.600 -0.128 0.000 2.108 44 M HA -0.203 4.277 4.480 0.000 0.000 0.261 44 M C 2.148 178.322 176.300 -0.211 0.000 1.066 44 M CA 1.610 56.824 55.300 -0.144 0.000 1.107 44 M CB -0.445 32.125 32.600 -0.051 0.000 1.356 44 M HN 0.165 nan 8.290 nan 0.000 0.406 45 E N -0.027 120.055 120.200 -0.196 0.000 2.208 45 E HA -0.052 4.298 4.350 0.000 0.000 0.193 45 E C 2.082 178.513 176.600 -0.283 0.000 0.988 45 E CA 1.161 57.443 56.400 -0.196 0.000 0.828 45 E CB -0.488 29.132 29.700 -0.133 0.000 0.763 45 E HN 0.589 nan 8.360 nan 0.000 0.478 46 G N 1.268 109.828 108.800 -0.399 0.000 2.402 46 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 46 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 46 G C 1.732 176.426 174.900 -0.342 0.000 1.162 46 G CA 1.047 45.921 45.100 -0.377 0.000 0.777 46 G HN 0.386 nan 8.290 nan 0.000 0.539 47 A N 0.704 123.203 122.820 -0.535 0.000 1.930 47 A HA 0.032 4.352 4.320 0.000 0.000 0.217 47 A C 2.326 179.575 177.584 -0.559 0.000 1.175 47 A CA 2.018 53.456 52.037 -0.998 0.000 0.627 47 A CB -0.365 17.623 19.000 -1.686 0.000 0.815 47 A HN 0.293 nan 8.150 nan 0.000 0.443 48 R N 0.651 120.931 120.500 -0.367 0.000 2.096 48 R HA -0.121 4.219 4.340 0.000 0.000 0.235 48 R C 1.004 177.208 176.300 -0.160 0.000 1.127 48 R CA 1.977 57.944 56.100 -0.223 0.000 0.968 48 R CB -0.695 29.506 30.300 -0.166 0.000 0.861 48 R HN 0.453 nan 8.270 nan 0.000 0.440 49 D N -1.215 119.088 120.400 -0.160 0.000 2.269 49 D HA 0.076 4.716 4.640 0.000 0.000 0.208 49 D C 0.853 177.112 176.300 -0.069 0.000 0.963 49 D CA 1.462 55.401 54.000 -0.101 0.000 0.864 49 D CB 0.113 40.854 40.800 -0.098 0.000 0.936 49 D HN 0.490 nan 8.370 nan 0.000 0.505 50 G N 0.651 109.401 108.800 -0.083 0.000 2.134 50 G HA2 -0.244 3.716 3.960 0.000 0.000 0.209 50 G HA3 -0.244 3.716 3.960 0.000 0.000 0.209 50 G C 0.276 175.217 174.900 0.068 0.000 0.993 50 G CA -0.293 44.811 45.100 0.006 0.000 0.669 50 G HN 0.234 nan 8.290 nan 0.000 0.519 51 K N 0.955 121.382 120.400 0.045 0.000 2.219 51 K HA 0.470 4.790 4.320 0.000 0.000 0.258 51 K C 1.148 177.897 176.600 0.248 0.000 1.008 51 K CA 0.441 56.786 56.287 0.097 0.000 0.928 51 K CB 0.750 33.276 32.500 0.044 0.000 0.983 51 K HN 0.499 nan 8.250 nan 0.000 0.484 52 S N -0.146 115.660 115.700 0.177 0.000 2.632 52 S HA 0.089 4.559 4.470 0.000 0.000 0.271 52 S C 1.441 176.123 174.600 0.135 0.000 1.260 52 S CA -0.996 57.286 58.200 0.138 0.000 1.010 52 S CB 1.363 64.594 63.200 0.051 0.000 0.965 52 S HN 0.333 nan 8.310 nan 0.000 0.534 53 V N 1.908 121.796 119.914 -0.044 0.000 2.282 53 V HA -0.267 3.853 4.120 0.000 0.000 0.249 53 V C 2.958 179.075 176.094 0.038 0.000 1.057 53 V CA 2.616 64.888 62.300 -0.048 0.000 1.032 53 V CB -1.710 29.990 31.823 -0.205 0.000 0.645 53 V HN 1.047 nan 8.190 nan 0.000 0.447 54 A N -0.500 122.332 122.820 0.020 0.000 1.908 54 A HA -0.250 4.070 4.320 0.000 0.000 0.218 54 A C 2.462 180.090 177.584 0.074 0.000 1.181 54 A CA 2.521 54.583 52.037 0.043 0.000 0.627 54 A CB -0.772 18.245 19.000 0.028 0.000 0.818 54 A HN 0.557 nan 8.150 nan 0.000 0.445 55 S N -0.005 115.746 115.700 0.084 0.000 2.356 55 S HA -0.098 4.372 4.470 0.000 0.000 0.223 55 S C 1.828 176.511 174.600 0.138 0.000 1.032 55 S CA 1.521 59.782 58.200 0.103 0.000 1.005 55 S CB -0.519 62.738 63.200 0.096 0.000 0.867 55 S HN 0.503 nan 8.310 nan 0.000 0.449 56 L N 0.991 122.303 121.223 0.147 0.000 2.083 56 L HA -0.077 4.263 4.340 0.000 0.000 0.209 56 L C 2.481 179.459 176.870 0.180 0.000 1.083 56 L CA 1.062 56.011 54.840 0.182 0.000 0.752 56 L CB -0.604 41.554 42.059 0.165 0.000 0.899 56 L HN 0.331 nan 8.230 nan 0.000 0.433 57 M N -0.673 119.006 119.600 0.131 0.000 2.346 57 M HA -0.210 4.270 4.480 0.000 0.000 0.263 57 M C 2.085 178.447 176.300 0.103 0.000 1.064 57 M CA 1.436 56.800 55.300 0.105 0.000 1.083 57 M CB -0.236 32.419 32.600 0.091 0.000 1.399 57 M HN 0.201 nan 8.290 nan 0.000 0.435 58 E N 0.839 121.113 120.200 0.124 0.000 2.079 58 E HA -0.073 4.277 4.350 0.000 0.000 0.191 58 E C 1.557 178.263 176.600 0.176 0.000 0.961 58 E CA 1.146 57.625 56.400 0.133 0.000 0.823 58 E CB -0.031 29.755 29.700 0.144 0.000 0.789 58 E HN 0.424 nan 8.360 nan 0.000 0.459 59 E N -0.047 120.292 120.200 0.232 0.000 2.153 59 E HA -0.114 4.236 4.350 0.000 0.000 0.194 59 E C 1.903 178.592 176.600 0.149 0.000 0.988 59 E CA 0.853 57.424 56.400 0.284 0.000 0.811 59 E CB -0.262 29.693 29.700 0.426 0.000 0.746 59 E HN 0.449 nan 8.360 nan 0.000 0.466 60 G N 1.209 110.122 108.800 0.187 0.000 2.470 60 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 60 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 60 G C 1.428 176.261 174.900 -0.112 0.000 1.121 60 G CA 0.186 45.323 45.100 0.062 0.000 0.766 60 G HN 0.147 nan 8.290 nan 0.000 0.553 61 R N -0.326 120.073 120.500 -0.168 0.000 2.313 61 R HA 0.115 4.455 4.340 0.000 0.000 0.199 61 R C 0.528 176.502 176.300 -0.544 0.000 0.958 61 R CA 0.324 56.221 56.100 -0.338 0.000 1.047 61 R CB 0.091 30.157 30.300 -0.390 0.000 0.955 61 R HN 0.384 nan 8.270 nan 0.000 0.481 62 H N -0.699 118.305 119.070 -0.111 0.000 2.567 62 H HA 0.171 4.727 4.556 0.000 0.000 0.267 62 H C 1.265 176.470 175.328 -0.205 0.000 1.148 62 H CA -0.118 55.857 56.048 -0.121 0.000 1.031 62 H CB 0.836 30.550 29.762 -0.079 0.000 1.691 62 H HN -0.068 nan 8.280 nan 0.000 0.588 63 V N 0.280 120.056 119.914 -0.230 0.000 2.379 63 V HA 0.007 4.127 4.120 0.000 0.000 0.243 63 V C 1.043 177.042 176.094 -0.158 0.000 1.035 63 V CA 1.151 63.267 62.300 -0.307 0.000 1.035 63 V CB 0.288 31.852 31.823 -0.432 0.000 0.673 63 V HN 0.130 nan 8.190 nan 0.000 0.457 64 L N -0.161 120.990 121.223 -0.120 0.000 2.354 64 L HA 0.577 4.917 4.340 0.000 0.000 0.264 64 L C -0.159 176.681 176.870 -0.051 0.000 1.008 64 L CA -0.337 54.459 54.840 -0.073 0.000 0.819 64 L CB 2.347 44.366 42.059 -0.067 0.000 1.339 64 L HN 0.232 nan 8.230 nan 0.000 0.420 65 T N -2.877 111.659 114.554 -0.030 0.000 2.940 65 T HA 0.361 4.711 4.350 0.000 0.000 0.288 65 T C 0.750 175.443 174.700 -0.012 0.000 1.045 65 T CA -0.806 61.285 62.100 -0.016 0.000 1.018 65 T CB 1.983 70.850 68.868 -0.001 0.000 1.151 65 T HN 0.608 nan 8.240 nan 0.000 0.529 66 R N 0.686 121.182 120.500 -0.006 0.000 2.139 66 R HA -0.133 4.207 4.340 0.000 0.000 0.243 66 R C 2.112 178.411 176.300 -0.001 0.000 1.145 66 R CA 1.915 58.013 56.100 -0.002 0.000 0.976 66 R CB -0.162 30.139 30.300 0.001 0.000 0.866 66 R HN 0.866 nan 8.270 nan 0.000 0.449 67 E N -0.096 120.103 120.200 -0.002 0.000 2.481 67 E HA -0.167 4.183 4.350 0.000 0.000 0.195 67 E C 0.819 177.417 176.600 -0.004 0.000 1.047 67 E CA 0.771 57.170 56.400 -0.002 0.000 0.867 67 E CB 0.188 29.887 29.700 -0.001 0.000 0.858 67 E HN 0.534 nan 8.360 nan 0.000 0.513 68 Q N 0.796 120.592 119.800 -0.008 0.000 2.319 68 Q HA 0.148 4.488 4.340 0.000 0.000 0.209 68 Q C 0.789 176.783 176.000 -0.010 0.000 0.884 68 Q CA 0.174 55.970 55.803 -0.011 0.000 0.938 68 Q CB 1.410 30.137 28.738 -0.018 0.000 1.098 68 Q HN 0.259 nan 8.270 nan 0.000 0.517 69 V N -3.223 116.689 119.914 -0.005 0.000 3.103 69 V HA 0.507 4.627 4.120 0.000 0.000 0.318 69 V C -0.004 176.095 176.094 0.008 0.000 1.114 69 V CA -1.324 60.977 62.300 0.001 0.000 1.020 69 V CB 1.620 33.446 31.823 0.005 0.000 1.085 69 V HN 0.013 nan 8.190 nan 0.000 0.446 70 M N 1.411 121.020 119.600 0.015 0.000 2.232 70 M HA 0.282 4.762 4.480 0.000 0.000 0.321 70 M C 0.478 176.788 176.300 0.017 0.000 1.101 70 M CA 0.222 55.532 55.300 0.016 0.000 1.181 70 M CB 0.289 32.902 32.600 0.022 0.000 1.432 70 M HN 0.940 nan 8.290 nan 0.000 0.457 71 E N 0.269 120.476 120.200 0.012 0.000 2.413 71 E HA 0.136 4.486 4.350 0.000 0.000 0.263 71 E C 0.936 177.542 176.600 0.011 0.000 1.015 71 E CA 0.954 57.359 56.400 0.009 0.000 0.916 71 E CB 0.331 30.034 29.700 0.005 0.000 0.947 71 E HN 0.790 nan 8.360 nan 0.000 0.440 72 G N 2.575 111.381 108.800 0.010 0.000 2.284 72 G HA2 -0.347 3.613 3.960 0.000 0.000 0.247 72 G HA3 -0.347 3.613 3.960 0.000 0.000 0.247 72 G C 0.971 175.882 174.900 0.019 0.000 1.012 72 G CA 0.289 45.393 45.100 0.006 0.000 0.618 72 G HN 0.490 nan 8.290 nan 0.000 0.521 73 V N 2.223 122.160 119.914 0.037 0.000 2.287 73 V HA -0.138 3.982 4.120 0.000 0.000 0.248 73 V C 0.783 176.922 176.094 0.074 0.000 1.053 73 V CA 2.918 65.264 62.300 0.076 0.000 1.027 73 V CB -1.217 30.655 31.823 0.082 0.000 0.646 73 V HN 0.424 nan 8.190 nan 0.000 0.447 74 P HA -0.151 nan 4.420 nan 0.000 0.216 74 P C 1.376 178.698 177.300 0.037 0.000 1.150 74 P CA 1.338 64.458 63.100 0.034 0.000 0.843 74 P CB -0.007 31.704 31.700 0.017 0.000 0.787 75 E N -1.640 118.576 120.200 0.027 0.000 2.358 75 E HA 0.023 4.373 4.350 0.000 0.000 0.195 75 E C 1.675 178.284 176.600 0.016 0.000 1.010 75 E CA 0.753 57.163 56.400 0.018 0.000 0.856 75 E CB -0.671 29.032 29.700 0.005 0.000 0.795 75 E HN 0.301 nan 8.360 nan 0.000 0.504 76 M N -0.144 119.471 119.600 0.024 0.000 2.595 76 M HA 0.138 4.618 4.480 0.000 0.000 0.248 76 M C 0.018 176.375 176.300 0.096 0.000 1.119 76 M CA 0.661 55.954 55.300 -0.011 0.000 1.079 76 M CB 0.452 32.992 32.600 -0.100 0.000 1.472 76 M HN -0.051 nan 8.290 nan 0.000 0.501 77 I N 1.547 122.190 120.570 0.123 0.000 2.750 77 I HA 0.175 4.345 4.170 0.000 0.000 0.279 77 I C -1.670 174.490 176.117 0.072 0.000 1.206 77 I CA -1.321 60.060 61.300 0.135 0.000 1.101 77 I CB 0.933 39.011 38.000 0.130 0.000 1.431 77 I HN -0.094 nan 8.210 nan 0.000 0.551 78 P HA -0.063 nan 4.420 nan 0.000 0.226 78 P C -0.430 176.906 177.300 0.060 0.000 1.153 78 P CA 1.219 64.354 63.100 0.059 0.000 0.777 78 P CB 0.001 31.736 31.700 0.058 0.000 0.794 79 D N -2.079 118.338 120.400 0.029 0.000 2.694 79 D HA 0.439 5.079 4.640 0.000 0.000 0.260 79 D C -1.303 174.974 176.300 -0.038 0.000 1.250 79 D CA -0.771 53.204 54.000 -0.041 0.000 0.763 79 D CB 0.293 41.024 40.800 -0.115 0.000 1.311 79 D HN -0.172 nan 8.370 nan 0.000 0.420 80 I N 0.312 120.839 120.570 -0.071 0.000 2.534 80 I HA 0.310 4.480 4.170 0.000 0.000 0.288 80 I C -1.022 175.067 176.117 -0.047 0.000 1.077 80 I CA -0.610 60.667 61.300 -0.039 0.000 1.051 80 I CB 1.963 39.949 38.000 -0.023 0.000 1.234 80 I HN 0.317 nan 8.210 nan 0.000 0.425 81 Q N 4.894 124.679 119.800 -0.025 0.000 2.353 81 Q HA 0.783 5.123 4.340 0.000 0.000 0.268 81 Q C -1.387 174.620 176.000 0.011 0.000 1.045 81 Q CA -0.725 55.070 55.803 -0.013 0.000 0.811 81 Q CB 3.708 32.436 28.738 -0.017 0.000 1.305 81 Q HN 0.432 nan 8.270 nan 0.000 0.447 82 V N 1.504 121.435 119.914 0.029 0.000 3.077 82 V HA 0.382 4.502 4.120 0.000 0.000 0.299 82 V C -1.778 174.355 176.094 0.065 0.000 1.276 82 V CA -0.419 61.904 62.300 0.039 0.000 0.993 82 V CB 2.480 34.325 31.823 0.037 0.000 1.076 82 V HN 0.812 nan 8.190 nan 0.000 0.434 83 E N 3.413 123.652 120.200 0.064 0.000 2.212 83 E HA 0.847 5.197 4.350 0.000 0.000 0.268 83 E C -0.661 175.988 176.600 0.082 0.000 0.902 83 E CA -0.592 55.866 56.400 0.097 0.000 0.779 83 E CB 2.345 32.089 29.700 0.072 0.000 1.172 83 E HN 1.045 nan 8.360 nan 0.000 0.409 84 A N 1.375 124.272 122.820 0.128 0.000 2.594 84 A HA 0.547 4.867 4.320 0.000 0.000 0.291 84 A C -0.815 176.813 177.584 0.073 0.000 1.105 84 A CA -0.765 51.280 52.037 0.013 0.000 0.694 84 A CB 1.708 20.615 19.000 -0.156 0.000 1.291 84 A HN 0.437 nan 8.150 nan 0.000 0.410 85 T N 1.992 116.536 114.554 -0.017 0.000 2.727 85 T HA 0.490 4.840 4.350 0.000 0.000 0.295 85 T C -0.461 174.226 174.700 -0.022 0.000 0.915 85 T CA 0.629 62.752 62.100 0.039 0.000 1.066 85 T CB -0.798 68.071 68.868 0.001 0.000 0.891 85 T HN 0.307 nan 8.240 nan 0.000 0.516 86 F N 3.491 123.429 119.950 -0.019 0.000 2.364 86 F HA 0.354 4.881 4.527 0.000 0.000 0.316 86 F C -1.148 174.642 175.800 -0.017 0.000 1.133 86 F CA -2.257 55.731 58.000 -0.020 0.000 1.051 86 F CB 0.125 39.115 39.000 -0.016 0.000 1.342 86 F HN 0.336 nan 8.300 nan 0.000 0.507 87 P HA -0.108 nan 4.420 nan 0.000 0.222 87 P C -0.208 177.143 177.300 0.085 0.000 1.147 87 P CA 1.321 64.477 63.100 0.093 0.000 0.790 87 P CB -0.003 31.742 31.700 0.076 0.000 0.780 88 D N -1.193 119.273 120.400 0.110 0.000 3.058 88 D HA 0.336 4.976 4.640 0.000 0.000 0.272 88 D C 0.835 177.170 176.300 0.060 0.000 1.350 88 D CA -0.428 53.608 54.000 0.060 0.000 0.863 88 D CB -0.472 40.342 40.800 0.025 0.000 1.064 88 D HN 0.104 nan 8.370 nan 0.000 0.488 89 G N 0.272 109.123 108.800 0.084 0.000 2.698 89 G HA2 -0.177 3.783 3.960 0.000 0.000 0.225 89 G HA3 -0.177 3.783 3.960 0.000 0.000 0.225 89 G C -0.411 174.569 174.900 0.133 0.000 1.345 89 G CA -0.469 44.678 45.100 0.077 0.000 0.871 89 G HN 0.328 nan 8.290 nan 0.000 0.540 90 S N 1.246 117.007 115.700 0.102 0.000 2.565 90 S HA 0.627 5.098 4.470 0.000 0.000 0.276 90 S C 0.175 174.833 174.600 0.097 0.000 1.326 90 S CA -0.251 58.031 58.200 0.136 0.000 1.045 90 S CB 1.356 64.604 63.200 0.080 0.000 0.918 90 S HN 0.668 nan 8.310 nan 0.000 0.505 91 K N 1.271 121.760 120.400 0.148 0.000 2.482 91 K HA 0.471 4.791 4.320 0.000 0.000 0.257 91 K C -1.287 175.349 176.600 0.060 0.000 0.969 91 K CA -0.877 55.387 56.287 -0.038 0.000 0.842 91 K CB 1.992 34.197 32.500 -0.492 0.000 1.359 91 K HN 0.460 nan 8.250 nan 0.000 0.441 92 L N 1.539 122.761 121.223 -0.002 0.000 2.272 92 L HA 0.399 4.739 4.340 0.000 0.000 0.289 92 L C -1.147 175.738 176.870 0.024 0.000 1.032 92 L CA -0.486 54.372 54.840 0.030 0.000 0.810 92 L CB 1.366 43.432 42.059 0.011 0.000 1.205 92 L HN 0.293 nan 8.230 nan 0.000 0.422 93 V N 4.365 124.321 119.914 0.069 0.000 2.398 93 V HA 0.546 4.666 4.120 0.000 0.000 0.286 93 V C 0.069 176.174 176.094 0.019 0.000 1.026 93 V CA -0.364 61.976 62.300 0.067 0.000 0.868 93 V CB 1.539 33.448 31.823 0.143 0.000 0.982 93 V HN 0.866 nan 8.190 nan 0.000 0.443 94 T N 4.486 119.028 114.554 -0.020 0.000 2.809 94 T HA 0.530 4.880 4.350 0.000 0.000 0.284 94 T C -0.435 174.163 174.700 -0.169 0.000 0.992 94 T CA -0.384 61.641 62.100 -0.124 0.000 0.957 94 T CB 1.541 70.305 68.868 -0.174 0.000 0.942 94 T HN 0.324 nan 8.240 nan 0.000 0.439 95 V N 5.169 124.976 119.914 -0.179 0.000 2.357 95 V HA 0.325 4.445 4.120 0.000 0.000 0.284 95 V C -0.013 175.965 176.094 -0.193 0.000 1.018 95 V CA -0.936 61.298 62.300 -0.109 0.000 0.841 95 V CB 0.681 32.489 31.823 -0.025 0.000 0.991 95 V HN 0.840 nan 8.190 nan 0.000 0.437 96 H N 5.036 124.109 119.070 0.005 0.000 2.502 96 H HA 0.281 4.837 4.556 0.000 0.000 0.327 96 H C 0.377 175.697 175.328 -0.014 0.000 1.099 96 H CA -0.349 55.700 56.048 0.001 0.000 1.323 96 H CB 0.907 30.671 29.762 0.002 0.000 1.450 96 H HN 0.683 nan 8.280 nan 0.000 0.502 97 N N 2.511 121.270 118.700 0.098 0.000 2.686 97 N HA -0.145 4.595 4.740 0.000 0.000 0.261 97 N C -1.692 173.816 175.510 -0.003 0.000 1.001 97 N CA 0.238 53.313 53.050 0.042 0.000 0.764 97 N CB -0.650 37.861 38.487 0.040 0.000 0.898 97 N HN 0.589 nan 8.380 nan 0.000 0.544 98 P HA -0.125 nan 4.420 nan 0.000 0.219 98 P C 0.614 177.867 177.300 -0.079 0.000 1.146 98 P CA 1.170 64.234 63.100 -0.060 0.000 0.808 98 P CB 0.384 32.055 31.700 -0.048 0.000 0.779 99 I N 0.831 121.374 120.570 -0.045 0.000 2.355 99 I HA 0.325 4.495 4.170 0.000 0.000 0.288 99 I C 0.592 176.693 176.117 -0.027 0.000 0.999 99 I CA -0.982 60.294 61.300 -0.040 0.000 1.163 99 I CB 1.231 39.218 38.000 -0.020 0.000 1.316 99 I HN -0.203 nan 8.210 nan 0.000 0.454 100 I N 0.000 120.551 120.570 -0.032 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 100 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494