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 3h92_1_A DATA FIRST_RESID 7 DATA SEQUENCE ETKLEEERNH LEELLEKVEE DYEGINYDEV LEALKLFKDN YELPKSKIKR DATA SEQUENCE KIRIFLIKEN ILFLNPQKGT LKPQSYLVWN AIKRXL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.611 176.600 0.018 0.000 1.382 7 E CA 0.000 56.409 56.400 0.016 0.000 0.976 7 E CB 0.000 29.710 29.700 0.017 0.000 0.812 8 T N 1.106 115.669 114.554 0.016 0.000 2.674 8 T HA -0.141 4.209 4.350 0.000 0.000 0.265 8 T C 1.641 176.353 174.700 0.020 0.000 1.039 8 T CA 1.781 63.890 62.100 0.016 0.000 1.150 8 T CB 0.272 69.147 68.868 0.011 0.000 0.864 8 T HN 0.232 nan 8.240 nan 0.000 0.427 9 K N 0.583 120.995 120.400 0.020 0.000 2.034 9 K HA -0.068 4.252 4.320 0.000 0.000 0.214 9 K C 2.092 178.713 176.600 0.035 0.000 1.051 9 K CA 1.247 57.549 56.287 0.025 0.000 0.931 9 K CB -0.371 32.144 32.500 0.026 0.000 0.715 9 K HN 0.149 nan 8.250 nan 0.000 0.446 10 L N 1.164 122.409 121.223 0.037 0.000 2.156 10 L HA -0.065 4.275 4.340 0.000 0.000 0.208 10 L C 1.966 178.861 176.870 0.043 0.000 1.095 10 L CA 1.714 56.581 54.840 0.044 0.000 0.770 10 L CB -0.646 41.436 42.059 0.038 0.000 0.914 10 L HN 0.255 nan 8.230 nan 0.000 0.439 11 E N -0.381 119.840 120.200 0.035 0.000 2.358 11 E HA -0.192 4.158 4.350 0.000 0.000 0.195 11 E C 1.778 178.405 176.600 0.045 0.000 1.010 11 E CA 0.282 56.703 56.400 0.036 0.000 0.856 11 E CB 0.478 30.194 29.700 0.027 0.000 0.795 11 E HN 0.467 nan 8.360 nan 0.000 0.504 12 E N 0.880 121.106 120.200 0.043 0.000 2.017 12 E HA -0.205 4.145 4.350 0.000 0.000 0.193 12 E C 1.825 178.475 176.600 0.082 0.000 0.997 12 E CA 1.403 57.831 56.400 0.047 0.000 0.804 12 E CB 0.038 29.755 29.700 0.028 0.000 0.757 12 E HN 0.014 nan 8.360 nan 0.000 0.448 13 E N -0.375 119.880 120.200 0.091 0.000 2.208 13 E HA -0.090 4.261 4.350 0.000 0.000 0.193 13 E C 1.908 178.583 176.600 0.125 0.000 0.988 13 E CA 0.654 57.142 56.400 0.145 0.000 0.828 13 E CB 0.048 29.825 29.700 0.127 0.000 0.763 13 E HN -0.004 nan 8.360 nan 0.000 0.478 14 R N 0.221 120.771 120.500 0.082 0.000 2.075 14 R HA 0.004 4.344 4.340 0.000 0.000 0.232 14 R C 1.990 178.328 176.300 0.064 0.000 1.126 14 R CA 1.482 57.617 56.100 0.058 0.000 0.963 14 R CB -0.177 30.149 30.300 0.043 0.000 0.858 14 R HN 0.127 nan 8.270 nan 0.000 0.435 15 N N -0.353 118.393 118.700 0.076 0.000 2.244 15 N HA -0.187 4.554 4.740 0.000 0.000 0.183 15 N C 1.552 177.137 175.510 0.125 0.000 1.016 15 N CA 1.069 54.167 53.050 0.081 0.000 0.866 15 N CB -0.175 38.352 38.487 0.067 0.000 0.980 15 N HN 0.481 nan 8.380 nan 0.000 0.430 16 H N 0.676 119.763 119.070 0.029 0.000 2.293 16 H HA -0.061 4.495 4.556 0.000 0.000 0.300 16 H C 2.288 177.641 175.328 0.040 0.000 1.082 16 H CA 0.958 57.024 56.048 0.030 0.000 1.308 16 H CB 0.000 29.774 29.762 0.020 0.000 1.375 16 H HN 0.123 nan 8.280 nan 0.000 0.495 17 L N 0.831 121.995 121.223 -0.098 0.000 2.027 17 L HA -0.163 4.178 4.340 0.000 0.000 0.206 17 L C 2.356 179.204 176.870 -0.037 0.000 1.074 17 L CA 1.502 56.254 54.840 -0.146 0.000 0.745 17 L CB -0.383 41.637 42.059 -0.065 0.000 0.898 17 L HN 0.460 nan 8.230 nan 0.000 0.433 18 E N -0.252 119.958 120.200 0.017 0.000 2.065 18 E HA -0.353 3.997 4.350 0.000 0.000 0.201 18 E C 1.979 178.613 176.600 0.057 0.000 1.016 18 E CA 2.013 58.440 56.400 0.045 0.000 0.818 18 E CB -0.129 29.600 29.700 0.049 0.000 0.749 18 E HN 0.504 nan 8.360 nan 0.000 0.453 19 E N 0.620 120.857 120.200 0.062 0.000 2.077 19 E HA -0.178 4.172 4.350 0.000 0.000 0.193 19 E C 2.214 178.866 176.600 0.086 0.000 0.989 19 E CA 0.538 56.984 56.400 0.077 0.000 0.800 19 E CB -0.026 29.736 29.700 0.104 0.000 0.746 19 E HN 0.202 nan 8.360 nan 0.000 0.452 20 L N 0.793 122.057 121.223 0.069 0.000 2.017 20 L HA -0.201 4.140 4.340 0.000 0.000 0.208 20 L C 2.391 179.359 176.870 0.163 0.000 1.073 20 L CA 1.233 56.142 54.840 0.114 0.000 0.745 20 L CB -0.268 41.777 42.059 -0.024 0.000 0.894 20 L HN 0.338 nan 8.230 nan 0.000 0.432 21 L N -0.274 121.017 121.223 0.115 0.000 2.083 21 L HA -0.257 4.083 4.340 0.000 0.000 0.209 21 L C 2.607 179.615 176.870 0.231 0.000 1.083 21 L CA 1.500 56.442 54.840 0.170 0.000 0.752 21 L CB -0.501 41.643 42.059 0.142 0.000 0.899 21 L HN 0.416 nan 8.230 nan 0.000 0.433 22 E N 0.330 120.610 120.200 0.133 0.000 2.051 22 E HA -0.252 4.098 4.350 0.000 0.000 0.192 22 E C 2.102 178.706 176.600 0.008 0.000 0.991 22 E CA 1.077 57.516 56.400 0.064 0.000 0.799 22 E CB 0.173 29.891 29.700 0.030 0.000 0.748 22 E HN 0.208 nan 8.360 nan 0.000 0.449 23 K N 0.439 120.832 120.400 -0.011 0.000 2.063 23 K HA -0.115 4.205 4.320 0.000 0.000 0.208 23 K C 2.210 178.649 176.600 -0.268 0.000 1.048 23 K CA 1.026 57.192 56.287 -0.203 0.000 0.928 23 K CB -0.590 31.834 32.500 -0.126 0.000 0.713 23 K HN 0.146 nan 8.250 nan 0.000 0.442 24 V N 1.007 120.957 119.914 0.060 0.000 2.453 24 V HA -0.191 3.930 4.120 0.000 0.000 0.247 24 V C 2.429 178.605 176.094 0.138 0.000 1.048 24 V CA 1.822 64.218 62.300 0.160 0.000 1.049 24 V CB -0.307 31.640 31.823 0.207 0.000 0.672 24 V HN 0.424 nan 8.190 nan 0.000 0.457 25 E N -0.107 120.192 120.200 0.165 0.000 2.028 25 E HA -0.186 4.164 4.350 0.000 0.000 0.190 25 E C 2.217 178.783 176.600 -0.057 0.000 0.984 25 E CA 1.169 57.581 56.400 0.021 0.000 0.800 25 E CB 0.045 29.603 29.700 -0.236 0.000 0.758 25 E HN 0.518 nan 8.360 nan 0.000 0.448 26 E N 0.594 120.745 120.200 -0.082 0.000 2.033 26 E HA -0.110 4.241 4.350 0.000 0.000 0.189 26 E C 1.576 178.114 176.600 -0.104 0.000 0.979 26 E CA 1.144 57.487 56.400 -0.094 0.000 0.802 26 E CB -0.048 29.595 29.700 -0.095 0.000 0.763 26 E HN 0.350 nan 8.360 nan 0.000 0.449 27 D N -0.786 119.500 120.400 -0.190 0.000 2.490 27 D HA -0.001 4.639 4.640 0.000 0.000 0.244 27 D C 0.268 176.465 176.300 -0.171 0.000 0.979 27 D CA 0.286 54.141 54.000 -0.241 0.000 0.924 27 D CB -0.142 40.422 40.800 -0.393 0.000 1.075 27 D HN 0.180 nan 8.370 nan 0.000 0.488 28 Y N 2.180 122.481 120.300 0.002 0.000 2.613 28 Y HA 0.102 4.652 4.550 0.000 0.000 0.354 28 Y C 1.695 177.565 175.900 -0.050 0.000 1.063 28 Y CA -0.388 57.690 58.100 -0.037 0.000 1.384 28 Y CB 0.760 39.156 38.460 -0.108 0.000 1.199 28 Y HN -0.103 nan 8.280 nan 0.000 0.517 29 E N 2.813 123.084 120.200 0.119 0.000 2.150 29 E HA -0.148 4.202 4.350 0.000 0.000 0.193 29 E C 2.129 178.749 176.600 0.033 0.000 0.985 29 E CA 0.883 57.316 56.400 0.054 0.000 0.814 29 E CB 0.070 29.794 29.700 0.041 0.000 0.752 29 E HN 1.033 nan 8.360 nan 0.000 0.466 30 G N 0.575 109.394 108.800 0.030 0.000 2.471 30 G HA2 -0.078 3.882 3.960 0.000 0.000 0.219 30 G HA3 -0.078 3.882 3.960 0.000 0.000 0.219 30 G C 0.856 175.709 174.900 -0.078 0.000 1.125 30 G CA 0.187 45.271 45.100 -0.028 0.000 0.775 30 G HN 0.077 nan 8.290 nan 0.000 0.548 31 I N 0.861 121.371 120.570 -0.099 0.000 2.389 31 I HA 0.202 4.373 4.170 0.000 0.000 0.288 31 I C -0.969 175.109 176.117 -0.065 0.000 0.999 31 I CA -1.312 59.880 61.300 -0.180 0.000 1.129 31 I CB 1.280 38.995 38.000 -0.475 0.000 1.288 31 I HN -0.091 nan 8.210 nan 0.000 0.444 32 N N 4.519 123.197 118.700 -0.036 0.000 2.420 32 N HA -0.012 4.728 4.740 0.000 0.000 0.262 32 N C 0.842 176.383 175.510 0.050 0.000 1.144 32 N CA 0.087 53.154 53.050 0.028 0.000 0.952 32 N CB 0.540 39.044 38.487 0.028 0.000 1.081 32 N HN 0.474 nan 8.380 nan 0.000 0.480 33 Y N 3.564 123.847 120.300 -0.027 0.000 2.062 33 Y HA -0.332 4.218 4.550 -0.000 0.000 0.276 33 Y C 1.383 177.286 175.900 0.006 0.000 1.189 33 Y CA 2.189 60.284 58.100 -0.007 0.000 1.130 33 Y CB -0.035 38.422 38.460 -0.005 0.000 0.959 33 Y HN 0.626 nan 8.280 nan 0.000 0.499 34 D N -0.223 120.307 120.400 0.216 0.000 2.219 34 D HA -0.129 4.512 4.640 0.000 0.000 0.205 34 D C 1.957 178.258 176.300 0.001 0.000 0.970 34 D CA 1.406 55.480 54.000 0.124 0.000 0.851 34 D CB -0.112 40.784 40.800 0.161 0.000 0.943 34 D HN 0.613 nan 8.370 nan 0.000 0.488 35 E N -0.281 119.917 120.200 -0.004 0.000 2.112 35 E HA -0.055 4.295 4.350 0.000 0.000 0.190 35 E C 2.231 178.812 176.600 -0.031 0.000 0.979 35 E CA 0.189 56.581 56.400 -0.013 0.000 0.814 35 E CB 0.360 30.057 29.700 -0.006 0.000 0.762 35 E HN 0.051 nan 8.360 nan 0.000 0.460 36 V N 1.759 121.631 119.914 -0.070 0.000 2.287 36 V HA -0.277 3.843 4.120 0.000 0.000 0.248 36 V C 2.342 178.375 176.094 -0.103 0.000 1.053 36 V CA 1.484 63.740 62.300 -0.073 0.000 1.027 36 V CB -0.430 31.335 31.823 -0.097 0.000 0.646 36 V HN 0.296 nan 8.190 nan 0.000 0.447 37 L N -0.487 120.608 121.223 -0.215 0.000 2.012 37 L HA -0.175 4.165 4.340 0.000 0.000 0.210 37 L C 2.813 179.657 176.870 -0.044 0.000 1.073 37 L CA 1.512 56.255 54.840 -0.162 0.000 0.748 37 L CB -0.594 41.359 42.059 -0.176 0.000 0.891 37 L HN 0.334 nan 8.230 nan 0.000 0.431 38 E N 0.001 120.184 120.200 -0.028 0.000 2.072 38 E HA -0.174 4.176 4.350 0.000 0.000 0.191 38 E C 2.210 178.822 176.600 0.020 0.000 0.985 38 E CA 1.263 57.664 56.400 0.001 0.000 0.801 38 E CB -0.318 29.383 29.700 0.002 0.000 0.750 38 E HN 0.443 nan 8.360 nan 0.000 0.452 39 A N 1.397 124.237 122.820 0.032 0.000 1.849 39 A HA -0.204 4.116 4.320 0.000 0.000 0.217 39 A C 2.412 180.098 177.584 0.169 0.000 1.202 39 A CA 1.701 53.788 52.037 0.082 0.000 0.629 39 A CB -0.997 18.064 19.000 0.102 0.000 0.834 39 A HN 0.248 nan 8.150 nan 0.000 0.447 40 L N -1.087 120.242 121.223 0.177 0.000 2.191 40 L HA -0.176 4.164 4.340 0.000 0.000 0.212 40 L C 2.511 179.549 176.870 0.281 0.000 1.103 40 L CA 1.502 56.511 54.840 0.282 0.000 0.769 40 L CB -0.392 41.743 42.059 0.127 0.000 0.908 40 L HN 0.399 nan 8.230 nan 0.000 0.438 41 K N 0.129 120.613 120.400 0.140 0.000 2.211 41 K HA -0.111 4.209 4.320 0.000 0.000 0.203 41 K C 2.023 178.675 176.600 0.088 0.000 1.050 41 K CA 0.878 57.226 56.287 0.103 0.000 0.945 41 K CB -0.099 32.430 32.500 0.049 0.000 0.732 41 K HN 0.276 nan 8.250 nan 0.000 0.451 42 L N -0.215 121.021 121.223 0.020 0.000 2.189 42 L HA -0.188 4.152 4.340 0.000 0.000 0.214 42 L C 1.638 178.412 176.870 -0.160 0.000 1.097 42 L CA 1.207 55.965 54.840 -0.136 0.000 0.764 42 L CB -0.352 41.515 42.059 -0.321 0.000 0.900 42 L HN 0.141 nan 8.230 nan 0.000 0.436 43 F N -0.221 119.802 119.950 0.122 0.000 2.780 43 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 43 F C 2.173 178.191 175.800 0.364 0.000 1.146 43 F CA 0.531 58.659 58.000 0.213 0.000 1.428 43 F CB -0.230 38.897 39.000 0.212 0.000 1.115 43 F HN -0.083 nan 8.300 nan 0.000 0.583 44 K N -0.195 120.408 120.400 0.339 0.000 2.228 44 K HA -0.083 4.238 4.320 0.000 0.000 0.202 44 K C 1.023 177.763 176.600 0.232 0.000 1.051 44 K CA 1.113 57.544 56.287 0.242 0.000 0.960 44 K CB 0.012 32.573 32.500 0.102 0.000 0.743 44 K HN 0.162 nan 8.250 nan 0.000 0.458 45 D N -0.101 120.410 120.400 0.184 0.000 2.338 45 D HA 0.049 4.689 4.640 0.000 0.000 0.208 45 D C 0.032 176.431 176.300 0.165 0.000 0.997 45 D CA 0.598 54.679 54.000 0.136 0.000 0.880 45 D CB 0.405 41.241 40.800 0.061 0.000 0.980 45 D HN 0.042 nan 8.370 nan 0.000 0.509 46 N N 0.174 118.976 118.700 0.170 0.000 2.500 46 N HA 0.006 4.746 4.740 0.000 0.000 0.291 46 N C -0.144 175.486 175.510 0.200 0.000 1.092 46 N CA -0.358 52.774 53.050 0.137 0.000 0.890 46 N CB 2.090 40.580 38.487 0.004 0.000 1.466 46 N HN -0.064 nan 8.380 nan 0.000 0.507 47 Y N 2.133 122.454 120.300 0.035 0.000 2.181 47 Y HA -0.037 4.513 4.550 0.001 0.000 0.288 47 Y C 0.599 176.513 175.900 0.024 0.000 1.146 47 Y CA 1.651 59.645 58.100 -0.177 0.000 1.164 47 Y CB 0.431 38.559 38.460 -0.554 0.000 0.982 47 Y HN 0.558 nan 8.280 nan 0.000 0.515 48 E N 0.345 120.564 120.200 0.032 0.000 2.266 48 E HA 0.534 4.884 4.350 0.000 0.000 0.268 48 E C -1.829 174.777 176.600 0.010 0.000 0.879 48 E CA -0.958 55.437 56.400 -0.008 0.000 0.762 48 E CB 1.462 31.181 29.700 0.033 0.000 1.199 48 E HN 0.183 nan 8.360 nan 0.000 0.422 49 L N 0.488 121.714 121.223 0.006 0.000 2.568 49 L HA 0.677 5.017 4.340 0.000 0.000 0.257 49 L C -2.876 173.978 176.870 -0.027 0.000 1.024 49 L CA -2.511 52.297 54.840 -0.054 0.000 0.854 49 L CB 0.592 42.536 42.059 -0.191 0.000 1.460 49 L HN 0.323 nan 8.230 nan 0.000 0.409 50 P HA 0.131 nan 4.420 nan 0.000 0.266 50 P C -0.158 177.129 177.300 -0.021 0.000 1.195 50 P CA -0.218 62.868 63.100 -0.024 0.000 0.768 50 P CB 0.466 32.150 31.700 -0.026 0.000 0.838 51 K N 0.692 121.083 120.400 -0.014 0.000 2.288 51 K HA -0.075 4.245 4.320 0.000 0.000 0.201 51 K C 1.297 177.893 176.600 -0.008 0.000 1.048 51 K CA 1.472 57.756 56.287 -0.006 0.000 0.956 51 K CB -0.530 31.959 32.500 -0.019 0.000 0.746 51 K HN 0.350 nan 8.250 nan 0.000 0.461 52 S N 0.642 116.333 115.700 -0.015 0.000 2.603 52 S HA 0.068 4.538 4.470 0.000 0.000 0.229 52 S C 1.425 176.014 174.600 -0.019 0.000 0.972 52 S CA 0.060 58.252 58.200 -0.014 0.000 0.935 52 S CB 0.012 63.203 63.200 -0.015 0.000 0.769 52 S HN 0.179 nan 8.310 nan 0.000 0.536 53 K N 0.634 121.016 120.400 -0.030 0.000 2.362 53 K HA 0.259 4.579 4.320 0.000 0.000 0.200 53 K C 0.270 176.851 176.600 -0.031 0.000 1.046 53 K CA 0.442 56.702 56.287 -0.045 0.000 0.952 53 K CB -0.164 32.282 32.500 -0.090 0.000 0.753 53 K HN 0.501 nan 8.250 nan 0.000 0.466 54 I N 0.926 121.492 120.570 -0.007 0.000 2.647 54 I HA 0.123 4.293 4.170 0.000 0.000 0.295 54 I C -0.071 176.056 176.117 0.017 0.000 1.078 54 I CA -0.839 60.470 61.300 0.016 0.000 1.048 54 I CB 2.339 40.373 38.000 0.057 0.000 1.239 54 I HN -0.254 nan 8.210 nan 0.000 0.421 55 K N 4.644 125.054 120.400 0.017 0.000 2.489 55 K HA 0.022 4.342 4.320 0.000 0.000 0.278 55 K C 1.189 177.802 176.600 0.021 0.000 1.000 55 K CA 0.085 56.380 56.287 0.014 0.000 1.012 55 K CB 0.805 33.310 32.500 0.009 0.000 0.903 55 K HN 0.578 nan 8.250 nan 0.000 0.485 56 R N 3.691 124.199 120.500 0.013 0.000 2.094 56 R HA -0.216 4.124 4.340 0.000 0.000 0.239 56 R C 1.427 177.741 176.300 0.025 0.000 1.137 56 R CA 1.894 58.003 56.100 0.014 0.000 0.943 56 R CB -0.017 30.285 30.300 0.005 0.000 0.850 56 R HN 0.525 nan 8.270 nan 0.000 0.433 57 K N 0.126 120.538 120.400 0.020 0.000 2.113 57 K HA -0.137 4.184 4.320 0.000 0.000 0.208 57 K C 2.173 178.809 176.600 0.060 0.000 1.047 57 K CA 1.838 58.140 56.287 0.025 0.000 0.928 57 K CB -0.121 32.379 32.500 -0.001 0.000 0.716 57 K HN 0.335 nan 8.250 nan 0.000 0.446 58 I N 0.758 121.362 120.570 0.056 0.000 2.233 58 I HA -0.252 3.918 4.170 0.000 0.000 0.243 58 I C 2.582 178.784 176.117 0.143 0.000 1.093 58 I CA 0.981 62.341 61.300 0.099 0.000 1.380 58 I CB -0.378 37.660 38.000 0.063 0.000 1.067 58 I HN 0.219 nan 8.210 nan 0.000 0.413 59 R N 1.950 122.504 120.500 0.089 0.000 2.083 59 R HA -0.165 4.175 4.340 0.000 0.000 0.237 59 R C 2.162 178.494 176.300 0.053 0.000 1.137 59 R CA 1.675 57.817 56.100 0.069 0.000 0.951 59 R CB -0.816 29.507 30.300 0.040 0.000 0.851 59 R HN 0.246 nan 8.270 nan 0.000 0.434 60 I N 0.510 121.113 120.570 0.055 0.000 2.208 60 I HA -0.271 3.899 4.170 0.000 0.000 0.245 60 I C 2.418 178.567 176.117 0.053 0.000 1.097 60 I CA 1.626 62.949 61.300 0.038 0.000 1.363 60 I CB -0.333 37.691 38.000 0.040 0.000 1.051 60 I HN 0.190 nan 8.210 nan 0.000 0.413 61 F N 1.521 121.446 119.950 -0.041 0.000 2.102 61 F HA -0.190 4.337 4.527 0.001 0.000 0.298 61 F C 2.205 177.986 175.800 -0.032 0.000 1.105 61 F CA 1.653 59.622 58.000 -0.052 0.000 1.239 61 F CB -0.281 38.683 39.000 -0.059 0.000 0.991 61 F HN -0.126 nan 8.300 nan 0.000 0.474 62 L N -0.248 120.952 121.223 -0.038 0.000 2.201 62 L HA -0.189 4.151 4.340 0.000 0.000 0.212 62 L C 2.392 179.177 176.870 -0.143 0.000 1.105 62 L CA 0.954 55.720 54.840 -0.124 0.000 0.775 62 L CB -0.580 41.496 42.059 0.029 0.000 0.913 62 L HN 0.241 nan 8.230 nan 0.000 0.440 63 I N 0.016 120.526 120.570 -0.101 0.000 2.193 63 I HA -0.286 3.884 4.170 0.000 0.000 0.240 63 I C 2.715 178.770 176.117 -0.105 0.000 1.084 63 I CA 1.161 62.411 61.300 -0.084 0.000 1.365 63 I CB -0.276 37.681 38.000 -0.072 0.000 1.064 63 I HN 0.223 nan 8.210 nan 0.000 0.410 64 K N 1.042 121.356 120.400 -0.142 0.000 2.113 64 K HA -0.221 4.099 4.320 0.000 0.000 0.208 64 K C 1.230 177.718 176.600 -0.186 0.000 1.047 64 K CA 1.613 57.808 56.287 -0.152 0.000 0.928 64 K CB -0.002 32.401 32.500 -0.162 0.000 0.716 64 K HN 0.252 nan 8.250 nan 0.000 0.446 65 E N 0.777 120.799 120.200 -0.296 0.000 2.403 65 E HA 0.008 4.358 4.350 0.000 0.000 0.188 65 E C -0.597 175.987 176.600 -0.026 0.000 1.056 65 E CA 0.013 56.275 56.400 -0.230 0.000 0.892 65 E CB -0.249 29.142 29.700 -0.514 0.000 1.049 65 E HN 0.417 nan 8.360 nan 0.000 0.465 66 N N 0.492 119.177 118.700 -0.026 0.000 2.721 66 N HA -0.190 4.550 4.740 0.000 0.000 0.249 66 N C 0.555 176.118 175.510 0.089 0.000 1.072 66 N CA 0.220 53.297 53.050 0.046 0.000 0.710 66 N CB -0.498 38.017 38.487 0.048 0.000 0.993 66 N HN 0.174 nan 8.380 nan 0.000 0.547 67 I N -0.748 119.819 120.570 -0.004 0.000 2.810 67 I HA 0.152 4.322 4.170 0.000 0.000 0.262 67 I C 0.944 177.008 176.117 -0.088 0.000 1.131 67 I CA 1.024 62.297 61.300 -0.045 0.000 1.453 67 I CB -0.206 37.728 38.000 -0.109 0.000 1.161 67 I HN 0.169 nan 8.210 nan 0.000 0.444 68 L N -0.344 120.824 121.223 -0.092 0.000 2.333 68 L HA 0.394 4.735 4.340 0.000 0.000 0.269 68 L C -1.049 175.822 176.870 0.001 0.000 1.010 68 L CA -0.705 54.062 54.840 -0.121 0.000 0.818 68 L CB 2.625 44.593 42.059 -0.152 0.000 1.306 68 L HN -0.107 nan 8.230 nan 0.000 0.430 69 F N 2.780 122.645 119.950 -0.142 0.000 2.458 69 F HA 0.537 5.065 4.527 0.001 0.000 0.336 69 F C -0.785 174.971 175.800 -0.072 0.000 1.114 69 F CA -0.858 57.085 58.000 -0.095 0.000 0.987 69 F CB 1.524 40.467 39.000 -0.095 0.000 1.130 69 F HN 0.215 nan 8.300 nan 0.000 0.458 70 L N 7.000 127.737 121.223 -0.809 0.000 2.276 70 L HA 0.400 4.740 4.340 0.000 0.000 0.286 70 L C -0.710 175.533 176.870 -1.046 0.000 1.061 70 L CA -0.075 54.360 54.840 -0.676 0.000 0.807 70 L CB 0.598 42.421 42.059 -0.392 0.000 1.177 70 L HN 0.687 nan 8.230 nan 0.000 0.429 71 N N 6.517 124.917 118.700 -0.500 0.000 2.485 71 N HA 0.341 5.081 4.740 0.000 0.000 0.243 71 N C -2.197 173.222 175.510 -0.152 0.000 0.987 71 N CA -1.944 50.965 53.050 -0.235 0.000 0.940 71 N CB 1.733 40.243 38.487 0.040 0.000 1.122 71 N HN 0.403 nan 8.380 nan 0.000 0.509 72 P HA -0.010 nan 4.420 nan 0.000 0.222 72 P C 0.780 178.053 177.300 -0.045 0.000 1.153 72 P CA 0.998 64.043 63.100 -0.092 0.000 0.798 72 P CB 0.671 32.321 31.700 -0.082 0.000 0.796 73 Q N 0.429 120.216 119.800 -0.023 0.000 1.990 73 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 73 Q C 1.884 177.882 176.000 -0.004 0.000 0.980 73 Q CA 1.685 57.486 55.803 -0.004 0.000 0.832 73 Q CB -0.709 28.038 28.738 0.014 0.000 0.897 73 Q HN 0.257 nan 8.270 nan 0.000 0.427 74 K N -0.727 119.674 120.400 0.002 0.000 2.418 74 K HA 0.175 4.495 4.320 0.000 0.000 0.195 74 K C 0.672 177.267 176.600 -0.008 0.000 1.035 74 K CA 0.527 56.817 56.287 0.005 0.000 1.003 74 K CB 0.192 32.705 32.500 0.022 0.000 0.793 74 K HN 0.345 nan 8.250 nan 0.000 0.494 75 G N 2.557 111.342 108.800 -0.026 0.000 2.249 75 G HA2 -0.293 3.667 3.960 0.000 0.000 0.273 75 G HA3 -0.293 3.667 3.960 0.000 0.000 0.273 75 G C 0.101 174.982 174.900 -0.030 0.000 1.036 75 G CA 0.756 45.836 45.100 -0.034 0.000 0.824 75 G HN 0.435 nan 8.290 nan 0.000 0.504 76 T N -2.272 112.263 114.554 -0.031 0.000 2.932 76 T HA 0.811 5.161 4.350 0.000 0.000 0.289 76 T C -0.066 174.621 174.700 -0.021 0.000 1.039 76 T CA -1.084 61.009 62.100 -0.011 0.000 1.024 76 T CB 2.713 71.589 68.868 0.014 0.000 1.090 76 T HN 0.508 nan 8.240 nan 0.000 0.496 77 L N 1.324 122.568 121.223 0.036 0.000 2.333 77 L HA 0.788 5.128 4.340 0.000 0.000 0.269 77 L C -0.153 176.798 176.870 0.135 0.000 1.010 77 L CA -1.055 53.830 54.840 0.075 0.000 0.818 77 L CB 1.955 44.129 42.059 0.191 0.000 1.306 77 L HN 0.929 nan 8.230 nan 0.000 0.430 78 K N 0.883 121.274 120.400 -0.016 0.000 2.579 78 K HA 0.609 4.929 4.320 0.000 0.000 0.284 78 K C -3.118 173.225 176.600 -0.428 0.000 0.990 78 K CA -1.955 54.165 56.287 -0.278 0.000 0.880 78 K CB 1.643 33.839 32.500 -0.507 0.000 1.488 78 K HN 0.055 nan 8.250 nan 0.000 0.425 79 P HA -0.015 nan 4.420 nan 0.000 0.267 79 P C -0.041 177.182 177.300 -0.129 0.000 1.200 79 P CA -0.014 62.889 63.100 -0.329 0.000 0.772 79 P CB 0.793 32.417 31.700 -0.126 0.000 0.855 80 Q N 1.865 121.638 119.800 -0.046 0.000 2.224 80 Q HA -0.067 4.273 4.340 0.000 0.000 0.203 80 Q C 0.234 176.215 176.000 -0.033 0.000 0.970 80 Q CA 1.250 57.050 55.803 -0.006 0.000 0.865 80 Q CB -0.014 28.736 28.738 0.021 0.000 0.922 80 Q HN 0.598 nan 8.270 nan 0.000 0.445 81 S N -2.892 112.832 115.700 0.039 0.000 2.615 81 S HA 0.273 4.743 4.470 0.000 0.000 0.269 81 S C -0.116 174.659 174.600 0.292 0.000 1.161 81 S CA -0.758 57.472 58.200 0.050 0.000 0.817 81 S CB -0.200 63.003 63.200 0.006 0.000 1.131 81 S HN 0.051 nan 8.310 nan 0.000 0.467 82 Y N 0.407 120.816 120.300 0.181 0.000 2.242 82 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 82 Y C 2.246 178.303 175.900 0.263 0.000 1.137 82 Y CA 0.620 58.896 58.100 0.294 0.000 1.181 82 Y CB -1.163 37.424 38.460 0.212 0.000 0.989 82 Y HN 0.599 nan 8.280 nan 0.000 0.527 83 L N -1.034 120.380 121.223 0.318 0.000 2.013 83 L HA -0.262 4.078 4.340 0.000 0.000 0.212 83 L C 2.403 179.389 176.870 0.193 0.000 1.073 83 L CA 1.203 56.163 54.840 0.201 0.000 0.753 83 L CB -0.630 41.505 42.059 0.127 0.000 0.890 83 L HN 0.005 nan 8.230 nan 0.000 0.432 84 V N -1.743 118.294 119.914 0.205 0.000 2.295 84 V HA -0.316 3.805 4.120 0.000 0.000 0.246 84 V C 1.983 178.224 176.094 0.244 0.000 1.049 84 V CA 1.973 64.377 62.300 0.175 0.000 1.024 84 V CB -0.750 31.149 31.823 0.126 0.000 0.648 84 V HN 0.679 nan 8.190 nan 0.000 0.447 85 W N 1.737 123.105 121.300 0.113 0.000 2.342 85 W HA -0.196 4.464 4.660 -0.000 0.000 0.297 85 W C 2.148 178.729 176.519 0.104 0.000 1.213 85 W CA 2.004 59.427 57.345 0.131 0.000 1.251 85 W CB -0.692 28.921 29.460 0.255 0.000 1.136 85 W HN 0.349 nan 8.180 nan 0.000 0.526 86 N N -0.545 118.229 118.700 0.124 0.000 2.331 86 N HA -0.056 4.684 4.740 0.000 0.000 0.180 86 N C 1.862 177.339 175.510 -0.056 0.000 1.019 86 N CA 1.279 54.273 53.050 -0.094 0.000 0.881 86 N CB -0.467 38.007 38.487 -0.022 0.000 0.972 86 N HN 0.126 nan 8.380 nan 0.000 0.435 87 A N 0.926 123.760 122.820 0.024 0.000 1.898 87 A HA -0.049 4.272 4.320 0.000 0.000 0.216 87 A C 2.077 179.664 177.584 0.005 0.000 1.181 87 A CA 0.823 52.872 52.037 0.020 0.000 0.620 87 A CB -0.535 18.493 19.000 0.048 0.000 0.819 87 A HN 0.167 nan 8.150 nan 0.000 0.442 88 I N -0.175 120.408 120.570 0.022 0.000 2.127 88 I HA -0.327 3.843 4.170 0.000 0.000 0.241 88 I C 2.509 178.614 176.117 -0.021 0.000 1.075 88 I CA 1.787 63.105 61.300 0.029 0.000 1.334 88 I CB -0.286 37.782 38.000 0.114 0.000 1.040 88 I HN 0.287 nan 8.210 nan 0.000 0.405 89 K N 0.155 120.485 120.400 -0.118 0.000 2.032 89 K HA -0.169 4.151 4.320 0.000 0.000 0.209 89 K C 1.522 178.065 176.600 -0.096 0.000 1.048 89 K CA 0.910 57.101 56.287 -0.161 0.000 0.927 89 K CB -0.241 32.048 32.500 -0.353 0.000 0.712 89 K HN 0.231 nan 8.250 nan 0.000 0.441 92 L N 0.000 121.230 121.223 0.011 0.000 2.949 92 L HA 0.000 4.340 4.340 0.000 0.000 0.249 92 L CA 0.000 54.851 54.840 0.019 0.000 0.813 92 L CB 0.000 42.077 42.059 0.030 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502