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 3lel_1_K DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.599 176.600 -0.002 0.000 0.988 37 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 37 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 38 P HA 0.028 nan 4.420 nan 0.000 0.267 38 P C 0.025 177.322 177.300 -0.004 0.000 1.209 38 P CA 0.057 63.161 63.100 0.007 0.000 0.763 38 P CB 0.333 32.035 31.700 0.003 0.000 0.816 39 H N 4.592 123.608 119.070 -0.090 0.000 3.187 39 H HA 0.031 4.587 4.556 -0.000 0.000 0.286 39 H C -0.296 174.900 175.328 -0.220 0.000 0.944 39 H CA 0.588 56.538 56.048 -0.163 0.000 1.429 39 H CB 0.405 30.052 29.762 -0.192 0.000 1.483 39 H HN 0.361 nan 8.280 nan 0.000 0.555 40 R N 4.855 124.963 120.500 -0.653 0.000 2.534 40 R HA 0.189 4.529 4.340 -0.000 0.000 0.301 40 R C -0.912 175.036 176.300 -0.587 0.000 0.961 40 R CA -0.815 55.002 56.100 -0.472 0.000 0.871 40 R CB 1.602 31.780 30.300 -0.204 0.000 1.170 40 R HN 0.519 nan 8.270 nan 0.000 0.446 41 Y N 1.566 121.721 120.300 -0.243 0.000 2.304 41 Y HA 0.173 4.723 4.550 -0.000 0.000 0.327 41 Y C 1.090 176.931 175.900 -0.099 0.000 1.209 41 Y CA -0.336 57.666 58.100 -0.162 0.000 1.299 41 Y CB 0.695 39.109 38.460 -0.077 0.000 1.249 41 Y HN 0.162 nan 8.280 nan 0.000 0.519 42 R N 3.338 123.900 120.500 0.104 0.000 2.583 42 R HA -0.002 4.337 4.340 -0.000 0.000 0.274 42 R C -2.509 173.824 176.300 0.056 0.000 0.998 42 R CA -1.242 54.891 56.100 0.054 0.000 1.081 42 R CB -0.170 30.162 30.300 0.054 0.000 0.940 42 R HN 0.382 nan 8.270 nan 0.000 0.413 43 P HA 0.016 nan 4.420 nan 0.000 0.262 43 P C 0.403 177.712 177.300 0.015 0.000 1.199 43 P CA 0.699 63.811 63.100 0.020 0.000 0.763 43 P CB 0.496 32.201 31.700 0.009 0.000 0.790 44 G N 2.055 110.861 108.800 0.009 0.000 2.131 44 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.201 44 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.201 44 G C 0.753 175.649 174.900 -0.006 0.000 1.000 44 G CA 0.300 45.400 45.100 -0.001 0.000 0.680 44 G HN 0.464 nan 8.290 nan 0.000 0.514 45 T N -0.489 114.060 114.554 -0.009 0.000 3.026 45 T HA 0.162 4.512 4.350 -0.000 0.000 0.245 45 T C 2.440 177.077 174.700 -0.105 0.000 1.004 45 T CA 1.076 63.150 62.100 -0.042 0.000 1.069 45 T CB 0.300 69.159 68.868 -0.014 0.000 1.005 45 T HN 0.207 nan 8.240 nan 0.000 0.472 46 V N 2.189 122.045 119.914 -0.097 0.000 2.515 46 V HA -0.098 4.021 4.120 -0.000 0.000 0.250 46 V C 2.833 178.892 176.094 -0.058 0.000 1.058 46 V CA 1.714 63.950 62.300 -0.107 0.000 1.064 46 V CB -1.047 30.740 31.823 -0.061 0.000 0.675 46 V HN 0.502 nan 8.190 nan 0.000 0.461 47 A N -0.045 122.754 122.820 -0.036 0.000 1.858 47 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 47 A C 2.212 179.782 177.584 -0.023 0.000 1.190 47 A CA 1.499 53.523 52.037 -0.023 0.000 0.617 47 A CB -0.612 18.373 19.000 -0.024 0.000 0.827 47 A HN 0.364 nan 8.150 nan 0.000 0.443 48 L N -0.284 120.920 121.223 -0.032 0.000 2.051 48 L HA -0.237 4.102 4.340 -0.000 0.000 0.214 48 L C 2.735 179.581 176.870 -0.040 0.000 1.076 48 L CA 2.518 57.339 54.840 -0.031 0.000 0.758 48 L CB -1.019 41.021 42.059 -0.032 0.000 0.890 48 L HN 0.636 nan 8.230 nan 0.000 0.433 49 R N 0.148 120.609 120.500 -0.065 0.000 2.081 49 R HA -0.177 4.162 4.340 -0.000 0.000 0.235 49 R C 2.067 178.330 176.300 -0.061 0.000 1.131 49 R CA 1.597 57.648 56.100 -0.083 0.000 0.960 49 R CB -0.070 30.149 30.300 -0.135 0.000 0.856 49 R HN 0.410 nan 8.270 nan 0.000 0.436 50 E N 0.235 120.424 120.200 -0.020 0.000 2.072 50 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 50 E C 2.080 178.755 176.600 0.124 0.000 0.982 50 E CA 1.339 57.775 56.400 0.060 0.000 0.803 50 E CB -0.071 29.718 29.700 0.148 0.000 0.755 50 E HN 0.418 nan 8.360 nan 0.000 0.453 51 I N 1.018 121.628 120.570 0.067 0.000 2.118 51 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 51 I C 2.589 178.730 176.117 0.040 0.000 1.070 51 I CA 1.340 62.675 61.300 0.057 0.000 1.327 51 I CB -0.336 37.672 38.000 0.013 0.000 1.034 51 I HN 0.053 nan 8.210 nan 0.000 0.405 52 R N 0.172 120.670 120.500 -0.003 0.000 2.091 52 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 52 R C 2.477 178.749 176.300 -0.047 0.000 1.136 52 R CA 1.490 57.576 56.100 -0.023 0.000 0.959 52 R CB -0.447 29.830 30.300 -0.037 0.000 0.856 52 R HN 0.394 nan 8.270 nan 0.000 0.437 53 R N 0.252 120.693 120.500 -0.097 0.000 2.070 53 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 53 R C 1.964 178.148 176.300 -0.193 0.000 1.138 53 R CA 1.720 57.701 56.100 -0.200 0.000 0.936 53 R CB -0.454 29.636 30.300 -0.350 0.000 0.839 53 R HN 0.241 nan 8.270 nan 0.000 0.429 54 Y N 1.071 121.351 120.300 -0.033 0.000 2.242 54 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 54 Y C 2.743 178.628 175.900 -0.025 0.000 1.137 54 Y CA 1.449 59.530 58.100 -0.031 0.000 1.181 54 Y CB -0.049 38.388 38.460 -0.038 0.000 0.989 54 Y HN 0.247 nan 8.280 nan 0.000 0.527 55 Q N 0.267 120.136 119.800 0.115 0.000 2.181 55 Q HA -0.264 4.075 4.340 -0.000 0.000 0.205 55 Q C 2.072 178.091 176.000 0.032 0.000 0.980 55 Q CA 1.665 57.504 55.803 0.060 0.000 0.862 55 Q CB -0.196 28.564 28.738 0.035 0.000 0.905 55 Q HN 0.422 nan 8.270 nan 0.000 0.429 56 K N 0.902 121.308 120.400 0.010 0.000 2.366 56 K HA -0.043 4.276 4.320 -0.000 0.000 0.198 56 K C 0.848 177.445 176.600 -0.004 0.000 1.044 56 K CA 0.525 56.808 56.287 -0.007 0.000 0.973 56 K CB 0.270 32.752 32.500 -0.030 0.000 0.767 56 K HN 0.115 nan 8.250 nan 0.000 0.475 57 S N -1.339 114.367 115.700 0.009 0.000 2.758 57 S HA 0.233 4.703 4.470 -0.000 0.000 0.292 57 S C 0.651 175.274 174.600 0.039 0.000 1.131 57 S CA -0.065 58.145 58.200 0.017 0.000 0.997 57 S CB 1.583 64.790 63.200 0.012 0.000 1.111 57 S HN 0.229 nan 8.310 nan 0.000 0.552 58 T N -2.722 111.852 114.554 0.033 0.000 3.130 58 T HA 0.218 4.567 4.350 -0.000 0.000 0.288 58 T C 0.300 175.014 174.700 0.023 0.000 0.936 58 T CA -0.154 61.962 62.100 0.027 0.000 0.897 58 T CB -0.330 68.546 68.868 0.013 0.000 1.178 58 T HN 0.811 nan 8.240 nan 0.000 0.543 59 E N 2.698 122.918 120.200 0.033 0.000 2.418 59 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 59 E C -0.406 176.203 176.600 0.016 0.000 1.070 59 E CA -0.336 56.078 56.400 0.024 0.000 0.931 59 E CB 0.740 30.461 29.700 0.036 0.000 0.954 59 E HN 0.507 nan 8.360 nan 0.000 0.439 60 L N 2.854 124.067 121.223 -0.016 0.000 2.453 60 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 60 L C 1.330 178.178 176.870 -0.036 0.000 1.182 60 L CA -0.192 54.619 54.840 -0.050 0.000 0.858 60 L CB 0.198 42.197 42.059 -0.101 0.000 1.120 60 L HN 0.531 nan 8.230 nan 0.000 0.474 61 L N 3.919 125.110 121.223 -0.054 0.000 2.585 61 L HA 0.273 4.613 4.340 -0.000 0.000 0.226 61 L C 0.457 177.296 176.870 -0.052 0.000 1.113 61 L CA 0.102 54.904 54.840 -0.063 0.000 0.876 61 L CB 0.063 42.043 42.059 -0.133 0.000 1.072 61 L HN 0.501 nan 8.230 nan 0.000 0.468 62 I N 0.372 120.913 120.570 -0.049 0.000 2.385 62 I HA 0.201 4.371 4.170 -0.000 0.000 0.294 62 I C 0.236 176.351 176.117 -0.003 0.000 0.988 62 I CA -0.733 60.563 61.300 -0.007 0.000 1.265 62 I CB 1.311 39.324 38.000 0.021 0.000 1.388 62 I HN 0.009 nan 8.210 nan 0.000 0.480 63 R N 3.894 124.413 120.500 0.032 0.000 2.543 63 R HA 0.061 4.401 4.340 -0.000 0.000 0.277 63 R C 1.063 177.396 176.300 0.055 0.000 1.074 63 R CA -0.208 55.912 56.100 0.033 0.000 1.076 63 R CB 0.382 30.703 30.300 0.036 0.000 0.993 63 R HN 0.475 nan 8.270 nan 0.000 0.459 64 K N 1.853 122.275 120.400 0.036 0.000 2.057 64 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 64 K C 1.546 178.200 176.600 0.090 0.000 1.049 64 K CA 1.303 57.616 56.287 0.045 0.000 0.931 64 K CB -0.017 32.495 32.500 0.019 0.000 0.714 64 K HN 0.438 nan 8.250 nan 0.000 0.440 65 L N 0.870 122.131 121.223 0.064 0.000 2.023 65 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 65 L C -1.337 175.567 176.870 0.057 0.000 1.073 65 L CA 1.364 56.235 54.840 0.053 0.000 0.745 65 L CB -0.769 41.310 42.059 0.033 0.000 0.900 65 L HN 0.096 nan 8.230 nan 0.000 0.435 66 P HA -0.230 nan 4.420 nan 0.000 0.216 66 P C 1.678 179.010 177.300 0.053 0.000 1.153 66 P CA 1.576 64.705 63.100 0.049 0.000 0.858 66 P CB -0.242 31.494 31.700 0.060 0.000 0.789 67 F N 0.664 120.598 119.950 -0.026 0.000 2.095 67 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 67 F C 2.585 178.346 175.800 -0.065 0.000 1.104 67 F CA 1.824 59.802 58.000 -0.036 0.000 1.232 67 F CB -0.814 38.166 39.000 -0.032 0.000 0.987 67 F HN -0.121 nan 8.300 nan 0.000 0.475 68 Q N 0.203 120.065 119.800 0.103 0.000 2.112 68 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 68 Q C 2.436 178.347 176.000 -0.147 0.000 0.987 68 Q CA 1.857 57.640 55.803 -0.033 0.000 0.858 68 Q CB -0.201 28.544 28.738 0.011 0.000 0.905 68 Q HN 0.413 nan 8.270 nan 0.000 0.420 69 R N -0.157 120.285 120.500 -0.096 0.000 2.080 69 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 69 R C 2.442 178.659 176.300 -0.139 0.000 1.137 69 R CA 1.480 57.526 56.100 -0.090 0.000 0.943 69 R CB -0.621 29.649 30.300 -0.050 0.000 0.846 69 R HN 0.303 nan 8.270 nan 0.000 0.431 70 L N 1.085 122.190 121.223 -0.196 0.000 2.043 70 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 70 L C 2.152 178.864 176.870 -0.262 0.000 1.075 70 L CA 1.613 56.315 54.840 -0.230 0.000 0.752 70 L CB -0.538 41.342 42.059 -0.299 0.000 0.891 70 L HN -0.047 nan 8.230 nan 0.000 0.432 71 V N 0.148 119.824 119.914 -0.396 0.000 2.252 71 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 71 V C 2.727 178.701 176.094 -0.199 0.000 1.056 71 V CA 2.402 64.485 62.300 -0.363 0.000 1.022 71 V CB -0.704 30.803 31.823 -0.526 0.000 0.641 71 V HN 0.495 nan 8.190 nan 0.000 0.445 72 R N -0.308 120.078 120.500 -0.190 0.000 2.096 72 R HA -0.193 4.146 4.340 -0.000 0.000 0.235 72 R C 2.380 178.709 176.300 0.048 0.000 1.127 72 R CA 1.633 57.738 56.100 0.009 0.000 0.968 72 R CB -0.405 29.901 30.300 0.009 0.000 0.861 72 R HN 0.629 nan 8.270 nan 0.000 0.440 73 E N 1.144 121.334 120.200 -0.016 0.000 2.106 73 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 73 E C 1.934 178.531 176.600 -0.004 0.000 0.984 73 E CA 0.975 57.366 56.400 -0.015 0.000 0.806 73 E CB 0.081 29.756 29.700 -0.041 0.000 0.750 73 E HN 0.331 nan 8.360 nan 0.000 0.458 74 I N 0.581 121.158 120.570 0.012 0.000 2.406 74 I HA -0.150 4.020 4.170 -0.000 0.000 0.249 74 I C 2.523 178.762 176.117 0.204 0.000 1.122 74 I CA 0.726 62.067 61.300 0.068 0.000 1.431 74 I CB -0.271 37.780 38.000 0.084 0.000 1.087 74 I HN 0.104 nan 8.210 nan 0.000 0.424 75 A N 0.298 123.266 122.820 0.248 0.000 1.969 75 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 75 A C 2.218 179.953 177.584 0.251 0.000 1.169 75 A CA 1.521 53.781 52.037 0.373 0.000 0.635 75 A CB -0.516 18.755 19.000 0.453 0.000 0.810 75 A HN 0.391 nan 8.150 nan 0.000 0.445 76 Q N 0.680 120.553 119.800 0.122 0.000 2.181 76 Q HA -0.176 4.164 4.340 -0.000 0.000 0.205 76 Q C 0.791 176.769 176.000 -0.036 0.000 0.980 76 Q CA 1.949 57.779 55.803 0.044 0.000 0.862 76 Q CB -0.271 28.476 28.738 0.015 0.000 0.905 76 Q HN 0.653 nan 8.270 nan 0.000 0.429 77 D N -1.239 119.061 120.400 -0.166 0.000 2.336 77 D HA -0.020 4.619 4.640 -0.000 0.000 0.229 77 D C 0.197 176.143 176.300 -0.590 0.000 1.061 77 D CA 0.434 54.196 54.000 -0.396 0.000 0.875 77 D CB 0.195 40.679 40.800 -0.525 0.000 0.904 77 D HN 0.359 nan 8.370 nan 0.000 0.525 78 F N 0.234 120.187 119.950 0.005 0.000 2.778 78 F HA 0.262 4.789 4.527 0.000 0.000 0.314 78 F C 0.794 176.590 175.800 -0.007 0.000 1.073 78 F CA -0.263 57.737 58.000 -0.001 0.000 1.218 78 F CB 1.077 40.078 39.000 0.002 0.000 1.037 78 F HN -0.329 nan 8.300 nan 0.000 0.594 79 K N 0.781 121.271 120.400 0.149 0.000 2.592 79 K HA 0.238 4.558 4.320 -0.000 0.000 0.259 79 K C -0.797 175.833 176.600 0.050 0.000 0.937 79 K CA -0.379 55.953 56.287 0.075 0.000 0.874 79 K CB 1.314 33.850 32.500 0.061 0.000 1.339 79 K HN 0.044 nan 8.250 nan 0.000 0.425 80 T N 0.148 114.716 114.554 0.024 0.000 2.874 80 T HA 0.331 4.681 4.350 -0.000 0.000 0.281 80 T C 0.120 174.828 174.700 0.014 0.000 0.994 80 T CA 0.183 62.295 62.100 0.019 0.000 1.015 80 T CB 0.881 69.753 68.868 0.008 0.000 1.028 80 T HN 0.747 nan 8.240 nan 0.000 0.523 81 D N -0.647 119.763 120.400 0.017 0.000 2.798 81 D HA -0.113 4.526 4.640 -0.000 0.000 0.237 81 D C -0.966 175.330 176.300 -0.005 0.000 1.092 81 D CA 0.342 54.347 54.000 0.008 0.000 0.727 81 D CB -1.516 39.285 40.800 0.001 0.000 1.087 81 D HN 0.638 nan 8.370 nan 0.000 0.437 82 L N 0.391 121.615 121.223 0.002 0.000 2.325 82 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 82 L C 0.935 177.770 176.870 -0.059 0.000 1.023 82 L CA -0.777 54.023 54.840 -0.065 0.000 0.811 82 L CB 1.547 43.546 42.059 -0.100 0.000 1.249 82 L HN -0.059 nan 8.230 nan 0.000 0.431 83 R N 1.982 122.386 120.500 -0.160 0.000 2.787 83 R HA 0.658 4.998 4.340 -0.000 0.000 0.271 83 R C -1.587 174.542 176.300 -0.284 0.000 0.993 83 R CA -0.666 55.381 56.100 -0.089 0.000 0.993 83 R CB 2.006 32.281 30.300 -0.041 0.000 1.155 83 R HN 0.296 nan 8.270 nan 0.000 0.486 84 F N 0.469 120.431 119.950 0.019 0.000 2.561 84 F HA 0.247 4.774 4.527 -0.000 0.000 0.313 84 F C 0.064 175.878 175.800 0.022 0.000 1.126 84 F CA -0.782 57.231 58.000 0.022 0.000 0.918 84 F CB 2.209 41.227 39.000 0.030 0.000 1.199 84 F HN 0.203 nan 8.300 nan 0.000 0.444 85 Q N 1.572 121.485 119.800 0.187 0.000 2.311 85 Q HA 0.102 4.442 4.340 -0.000 0.000 0.272 85 Q C 1.274 177.361 176.000 0.146 0.000 1.012 85 Q CA 0.241 56.120 55.803 0.127 0.000 0.891 85 Q CB 1.285 30.073 28.738 0.082 0.000 1.201 85 Q HN 0.922 nan 8.270 nan 0.000 0.391 86 S N 1.325 117.087 115.700 0.104 0.000 2.392 86 S HA -0.285 4.185 4.470 -0.000 0.000 0.232 86 S C 1.896 176.538 174.600 0.070 0.000 1.041 86 S CA 1.864 60.112 58.200 0.080 0.000 1.026 86 S CB -0.489 62.744 63.200 0.055 0.000 0.845 86 S HN 0.744 nan 8.310 nan 0.000 0.465 87 S N 2.982 118.721 115.700 0.065 0.000 2.383 87 S HA 0.023 4.492 4.470 -0.000 0.000 0.229 87 S C 2.069 176.711 174.600 0.071 0.000 1.030 87 S CA 0.974 59.206 58.200 0.053 0.000 1.002 87 S CB -1.053 62.174 63.200 0.045 0.000 0.829 87 S HN 0.910 nan 8.310 nan 0.000 0.467 88 A N 1.088 123.975 122.820 0.112 0.000 2.066 88 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 88 A C 2.294 179.970 177.584 0.153 0.000 1.157 88 A CA 1.104 53.233 52.037 0.153 0.000 0.670 88 A CB -0.715 18.423 19.000 0.229 0.000 0.804 88 A HN 0.439 nan 8.150 nan 0.000 0.453 89 V N 0.076 120.055 119.914 0.108 0.000 2.283 89 V HA -0.251 3.869 4.120 -0.000 0.000 0.243 89 V C 2.638 178.779 176.094 0.078 0.000 1.039 89 V CA 1.797 64.125 62.300 0.047 0.000 1.016 89 V CB -0.766 31.053 31.823 -0.008 0.000 0.650 89 V HN 0.470 nan 8.190 nan 0.000 0.449 90 M N 0.733 120.352 119.600 0.033 0.000 2.226 90 M HA -0.275 4.205 4.480 -0.000 0.000 0.257 90 M C 2.491 178.783 176.300 -0.014 0.000 1.070 90 M CA 2.638 57.927 55.300 -0.018 0.000 1.087 90 M CB -1.869 30.725 32.600 -0.009 0.000 1.278 90 M HN 0.407 nan 8.290 nan 0.000 0.426 91 A N -0.008 122.825 122.820 0.022 0.000 2.009 91 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 91 A C 2.389 179.997 177.584 0.040 0.000 1.175 91 A CA 1.833 53.887 52.037 0.028 0.000 0.651 91 A CB -1.024 18.002 19.000 0.043 0.000 0.815 91 A HN 0.530 nan 8.150 nan 0.000 0.459 92 L N -1.800 119.470 121.223 0.079 0.000 2.095 92 L HA -0.159 4.180 4.340 -0.000 0.000 0.204 92 L C 2.861 179.812 176.870 0.134 0.000 1.080 92 L CA 1.564 56.488 54.840 0.140 0.000 0.759 92 L CB -0.432 41.750 42.059 0.205 0.000 0.914 92 L HN 0.595 nan 8.230 nan 0.000 0.439 93 Q N 0.018 119.772 119.800 -0.076 0.000 2.020 93 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 93 Q C 2.116 177.931 176.000 -0.309 0.000 0.982 93 Q CA 1.536 56.934 55.803 -0.675 0.000 0.838 93 Q CB 0.116 28.215 28.738 -1.064 0.000 0.899 93 Q HN 0.319 nan 8.270 nan 0.000 0.423 94 E N 0.082 120.182 120.200 -0.167 0.000 2.097 94 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 94 E C 1.872 178.458 176.600 -0.023 0.000 1.000 94 E CA 1.275 57.626 56.400 -0.081 0.000 0.804 94 E CB -0.266 29.405 29.700 -0.047 0.000 0.740 94 E HN 0.510 nan 8.360 nan 0.000 0.454 95 A N 0.858 123.680 122.820 0.003 0.000 1.898 95 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 95 A C 2.510 180.136 177.584 0.070 0.000 1.181 95 A CA 1.718 53.775 52.037 0.035 0.000 0.620 95 A CB -0.426 18.593 19.000 0.032 0.000 0.819 95 A HN 0.163 nan 8.150 nan 0.000 0.442 96 S N -0.284 115.470 115.700 0.090 0.000 2.348 96 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 96 S C 1.901 176.602 174.600 0.169 0.000 1.033 96 S CA 1.424 59.722 58.200 0.163 0.000 1.010 96 S CB -0.358 63.007 63.200 0.275 0.000 0.891 96 S HN 0.658 nan 8.310 nan 0.000 0.442 97 E N 1.032 121.269 120.200 0.063 0.000 2.110 97 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 97 E C 2.347 178.988 176.600 0.070 0.000 0.988 97 E CA 1.006 57.432 56.400 0.044 0.000 0.804 97 E CB -0.240 29.436 29.700 -0.040 0.000 0.745 97 E HN 0.489 nan 8.360 nan 0.000 0.458 98 A N 1.086 123.949 122.820 0.072 0.000 1.858 98 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 98 A C 2.039 179.680 177.584 0.095 0.000 1.190 98 A CA 1.512 53.592 52.037 0.071 0.000 0.617 98 A CB -0.979 18.060 19.000 0.064 0.000 0.827 98 A HN 0.394 nan 8.150 nan 0.000 0.443 99 Y N 0.836 121.139 120.300 0.005 0.000 2.030 99 Y HA -0.312 4.238 4.550 -0.000 0.000 0.272 99 Y C 2.017 177.899 175.900 -0.030 0.000 1.185 99 Y CA 2.229 60.324 58.100 -0.010 0.000 1.120 99 Y CB -0.605 37.851 38.460 -0.007 0.000 0.955 99 Y HN 0.230 nan 8.280 nan 0.000 0.495 100 L N -1.203 119.934 121.223 -0.144 0.000 2.017 100 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 100 L C 2.450 179.223 176.870 -0.162 0.000 1.073 100 L CA 1.492 56.143 54.840 -0.316 0.000 0.745 100 L CB -0.995 41.031 42.059 -0.056 0.000 0.894 100 L HN 0.184 nan 8.230 nan 0.000 0.432 101 V N 0.257 120.207 119.914 0.060 0.000 2.287 101 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 101 V C 2.803 178.934 176.094 0.063 0.000 1.053 101 V CA 1.887 64.275 62.300 0.148 0.000 1.027 101 V CB -0.987 30.891 31.823 0.091 0.000 0.646 101 V HN 0.505 nan 8.190 nan 0.000 0.447 102 A N 0.100 122.907 122.820 -0.022 0.000 1.849 102 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 102 A C 2.196 179.713 177.584 -0.112 0.000 1.202 102 A CA 2.445 54.451 52.037 -0.052 0.000 0.629 102 A CB -0.881 18.087 19.000 -0.053 0.000 0.834 102 A HN 0.482 nan 8.150 nan 0.000 0.447 103 L N -1.433 119.617 121.223 -0.289 0.000 2.189 103 L HA -0.149 4.190 4.340 -0.000 0.000 0.214 103 L C 2.135 178.850 176.870 -0.258 0.000 1.097 103 L CA 1.860 56.473 54.840 -0.379 0.000 0.764 103 L CB -0.624 41.006 42.059 -0.714 0.000 0.900 103 L HN 0.438 nan 8.230 nan 0.000 0.436 104 F N -0.528 119.341 119.950 -0.135 0.000 2.293 104 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 104 F C 2.302 178.066 175.800 -0.061 0.000 1.089 104 F CA 0.728 58.676 58.000 -0.086 0.000 1.377 104 F CB 0.020 38.974 39.000 -0.077 0.000 1.051 104 F HN 0.140 nan 8.300 nan 0.000 0.511 105 E N 0.408 120.682 120.200 0.123 0.000 2.038 105 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 105 E C 1.666 178.288 176.600 0.036 0.000 1.000 105 E CA 1.584 58.020 56.400 0.060 0.000 0.803 105 E CB -0.179 29.539 29.700 0.030 0.000 0.750 105 E HN 0.358 nan 8.360 nan 0.000 0.448 106 D N 0.136 120.538 120.400 0.002 0.000 2.097 106 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 106 D C 2.053 178.355 176.300 0.004 0.000 0.989 106 D CA 1.282 55.275 54.000 -0.013 0.000 0.827 106 D CB -0.559 40.216 40.800 -0.043 0.000 0.966 106 D HN 0.096 nan 8.370 nan 0.000 0.456 107 T N 1.373 115.933 114.554 0.009 0.000 2.624 107 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 107 T C 1.717 176.455 174.700 0.064 0.000 1.041 107 T CA 1.588 63.712 62.100 0.039 0.000 1.159 107 T CB -0.432 68.481 68.868 0.075 0.000 0.863 107 T HN 0.066 nan 8.240 nan 0.000 0.434 108 N N 1.002 119.750 118.700 0.081 0.000 2.192 108 N HA -0.054 4.685 4.740 -0.000 0.000 0.188 108 N C 1.716 177.254 175.510 0.048 0.000 1.013 108 N CA 1.090 54.177 53.050 0.061 0.000 0.863 108 N CB -0.514 38.006 38.487 0.055 0.000 0.990 108 N HN 0.413 nan 8.380 nan 0.000 0.430 109 L N -0.615 120.632 121.223 0.039 0.000 2.093 109 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 109 L C 2.385 179.293 176.870 0.063 0.000 1.085 109 L CA 0.756 55.618 54.840 0.036 0.000 0.755 109 L CB -0.394 41.670 42.059 0.009 0.000 0.904 109 L HN 0.257 nan 8.230 nan 0.000 0.435 110 C N -0.363 118.974 119.300 0.060 0.000 2.466 110 C HA 0.006 4.466 4.460 -0.000 0.000 0.278 110 C C 3.150 178.204 174.990 0.106 0.000 1.288 110 C CA 0.323 59.400 59.018 0.098 0.000 1.722 110 C CB -1.017 26.761 27.740 0.063 0.000 2.017 110 C HN 0.590 nan 8.230 nan 0.000 0.488 111 A N 1.221 124.084 122.820 0.071 0.000 1.873 111 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 111 A C 1.988 179.603 177.584 0.052 0.000 1.193 111 A CA 1.999 54.069 52.037 0.054 0.000 0.629 111 A CB -0.679 18.349 19.000 0.047 0.000 0.826 111 A HN 0.610 nan 8.150 nan 0.000 0.447 112 I N -1.655 118.952 120.570 0.061 0.000 2.394 112 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 112 I C 2.429 178.596 176.117 0.084 0.000 1.136 112 I CA 1.467 62.801 61.300 0.057 0.000 1.425 112 I CB -0.460 37.571 38.000 0.052 0.000 1.079 112 I HN 0.516 nan 8.210 nan 0.000 0.425 113 H N 1.772 120.846 119.070 0.007 0.000 2.352 113 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 113 H C 1.971 177.302 175.328 0.005 0.000 1.097 113 H CA 1.563 57.614 56.048 0.005 0.000 1.311 113 H CB -0.025 29.740 29.762 0.005 0.000 1.377 113 H HN 0.290 nan 8.280 nan 0.000 0.504 114 A N 0.262 123.042 122.820 -0.065 0.000 2.268 114 A HA 0.089 4.409 4.320 -0.000 0.000 0.221 114 A C 0.720 178.264 177.584 -0.068 0.000 1.287 114 A CA 0.512 52.486 52.037 -0.105 0.000 0.902 114 A CB -0.664 18.315 19.000 -0.035 0.000 0.877 114 A HN 0.592 nan 8.150 nan 0.000 0.487 115 K N -1.128 119.240 120.400 -0.054 0.000 3.016 115 K HA -0.221 4.099 4.320 -0.000 0.000 0.262 115 K C 0.278 176.870 176.600 -0.014 0.000 1.043 115 K CA 1.259 57.528 56.287 -0.030 0.000 0.761 115 K CB -1.222 31.253 32.500 -0.042 0.000 1.230 115 K HN 0.725 nan 8.250 nan 0.000 0.485 116 R N -0.779 119.719 120.500 -0.004 0.000 2.981 116 R HA 0.546 4.886 4.340 -0.000 0.000 0.228 116 R C 1.120 177.425 176.300 0.008 0.000 1.421 116 R CA -0.157 55.944 56.100 0.001 0.000 1.073 116 R CB 0.925 31.227 30.300 0.004 0.000 1.568 116 R HN 0.061 nan 8.270 nan 0.000 0.514 117 V N -3.789 116.129 119.914 0.007 0.000 3.392 117 V HA 0.246 4.366 4.120 -0.000 0.000 0.294 117 V C -0.287 175.810 176.094 0.006 0.000 1.561 117 V CA -0.293 62.012 62.300 0.008 0.000 1.056 117 V CB 0.928 32.753 31.823 0.004 0.000 0.882 117 V HN 0.614 nan 8.190 nan 0.000 0.440 118 T N 3.905 118.464 114.554 0.009 0.000 2.794 118 T HA 0.759 5.109 4.350 -0.000 0.000 0.280 118 T C -0.165 174.548 174.700 0.021 0.000 0.987 118 T CA -0.162 61.944 62.100 0.009 0.000 0.993 118 T CB 2.111 70.983 68.868 0.007 0.000 0.939 118 T HN 0.550 nan 8.240 nan 0.000 0.449 119 I N 0.900 121.488 120.570 0.029 0.000 2.472 119 I HA 0.715 4.885 4.170 -0.000 0.000 0.290 119 I C -0.420 175.730 176.117 0.056 0.000 1.016 119 I CA -0.635 60.698 61.300 0.054 0.000 1.348 119 I CB 0.630 38.684 38.000 0.089 0.000 1.417 119 I HN 0.517 nan 8.210 nan 0.000 0.521 120 M N 4.815 124.447 119.600 0.054 0.000 2.575 120 M HA 0.408 4.888 4.480 -0.000 0.000 0.284 120 M C -2.064 174.261 176.300 0.042 0.000 1.253 120 M CA -1.434 53.893 55.300 0.044 0.000 0.861 120 M CB 2.158 34.776 32.600 0.030 0.000 1.733 120 M HN 0.240 nan 8.290 nan 0.000 0.462 121 P HA -0.249 nan 4.420 nan 0.000 0.218 121 P C 0.725 178.035 177.300 0.018 0.000 1.154 121 P CA 1.754 64.869 63.100 0.025 0.000 0.872 121 P CB -0.154 31.559 31.700 0.021 0.000 0.790 122 K N -1.210 119.202 120.400 0.019 0.000 2.280 122 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 122 K C 1.412 178.024 176.600 0.020 0.000 1.047 122 K CA 1.571 57.868 56.287 0.018 0.000 0.942 122 K CB -0.648 31.863 32.500 0.018 0.000 0.739 122 K HN 0.084 nan 8.250 nan 0.000 0.457 123 D N 1.440 121.855 120.400 0.025 0.000 2.137 123 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 123 D C 1.969 178.275 176.300 0.010 0.000 0.970 123 D CA 1.041 55.058 54.000 0.028 0.000 0.837 123 D CB 0.014 40.839 40.800 0.042 0.000 0.981 123 D HN 0.322 nan 8.370 nan 0.000 0.475 124 I N 0.590 121.159 120.570 -0.002 0.000 2.830 124 I HA -0.175 3.995 4.170 -0.000 0.000 0.263 124 I C 2.047 178.144 176.117 -0.033 0.000 1.230 124 I CA 0.718 61.993 61.300 -0.043 0.000 1.480 124 I CB -0.143 37.817 38.000 -0.068 0.000 1.095 124 I HN -0.088 nan 8.210 nan 0.000 0.455 125 Q N 0.591 120.385 119.800 -0.010 0.000 2.134 125 Q HA -0.072 4.268 4.340 -0.000 0.000 0.195 125 Q C 2.245 178.245 176.000 -0.000 0.000 0.958 125 Q CA 0.831 56.632 55.803 -0.004 0.000 0.840 125 Q CB -0.116 28.625 28.738 0.004 0.000 0.918 125 Q HN 0.352 nan 8.270 nan 0.000 0.467 126 L N 0.895 122.122 121.223 0.006 0.000 2.012 126 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 126 L C 2.145 179.014 176.870 -0.001 0.000 1.073 126 L CA 2.167 57.014 54.840 0.010 0.000 0.748 126 L CB -0.672 41.402 42.059 0.026 0.000 0.891 126 L HN 0.177 nan 8.230 nan 0.000 0.431 127 A N -0.541 122.273 122.820 -0.010 0.000 1.940 127 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 127 A C 2.459 180.028 177.584 -0.025 0.000 1.176 127 A CA 1.954 53.976 52.037 -0.025 0.000 0.631 127 A CB -0.558 18.417 19.000 -0.041 0.000 0.814 127 A HN 0.545 nan 8.150 nan 0.000 0.446 128 R N -1.550 118.937 120.500 -0.022 0.000 2.161 128 R HA -0.012 4.327 4.340 -0.000 0.000 0.213 128 R C 2.346 178.649 176.300 0.004 0.000 1.055 128 R CA 0.950 57.046 56.100 -0.007 0.000 0.996 128 R CB -0.114 30.184 30.300 -0.002 0.000 0.901 128 R HN 0.460 nan 8.270 nan 0.000 0.456 129 R N 1.497 121.998 120.500 0.002 0.000 2.081 129 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 129 R C 1.643 177.945 176.300 0.003 0.000 1.131 129 R CA 1.673 57.776 56.100 0.005 0.000 0.960 129 R CB -0.467 29.837 30.300 0.005 0.000 0.856 129 R HN 0.193 nan 8.270 nan 0.000 0.436 130 I N -0.378 120.191 120.570 -0.002 0.000 2.480 130 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 130 I C 2.176 178.292 176.117 -0.003 0.000 1.124 130 I CA 0.639 61.936 61.300 -0.005 0.000 1.444 130 I CB -0.236 37.756 38.000 -0.013 0.000 1.098 130 I HN 0.071 nan 8.210 nan 0.000 0.428 131 R N 1.188 121.688 120.500 -0.001 0.000 2.316 131 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 131 R C 1.309 177.617 176.300 0.014 0.000 1.137 131 R CA 0.947 57.052 56.100 0.008 0.000 1.012 131 R CB -0.359 29.950 30.300 0.016 0.000 0.859 131 R HN 0.550 nan 8.270 nan 0.000 0.474 132 G N 0.010 108.817 108.800 0.011 0.000 2.147 132 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 132 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 132 G C 0.395 175.305 174.900 0.016 0.000 1.005 132 G CA 0.492 45.599 45.100 0.011 0.000 0.713 132 G HN 0.480 nan 8.290 nan 0.000 0.515 133 E N -0.694 119.519 120.200 0.022 0.000 2.170 133 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 133 E C 2.143 178.755 176.600 0.020 0.000 0.981 133 E CA 0.240 56.657 56.400 0.028 0.000 0.830 133 E CB 0.103 29.834 29.700 0.052 0.000 0.775 133 E HN 0.467 nan 8.360 nan 0.000 0.470 134 R N 0.319 120.829 120.500 0.016 0.000 2.609 134 R HA 0.375 4.715 4.340 -0.000 0.000 0.326 134 R C -0.262 176.043 176.300 0.009 0.000 1.090 134 R CA -0.182 55.925 56.100 0.012 0.000 1.072 134 R CB 1.155 31.462 30.300 0.011 0.000 1.330 134 R HN -0.036 nan 8.270 nan 0.000 0.572 135 A N 0.000 122.825 122.820 0.009 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.041 52.037 0.007 0.000 0.836 135 A CB 0.000 19.003 19.000 0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486