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 2wa9_1_D DATA FIRST_RESID 23 DATA SEQUENCE KPPSMYKVIL VNDDYTPMEF VIDVLQKFFS YDVERATQLM LAVHYQGKAI DATA SEQUENCE CGVFTAEVAE TKVAMVNKYA RENEHPLLCT LEKAGA 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.613 176.600 0.022 0.000 0.988 23 K CA 0.000 56.297 56.287 0.017 0.000 0.838 23 K CB 0.000 32.511 32.500 0.019 0.000 1.064 24 P HA 0.538 nan 4.420 nan 0.000 0.276 24 P C -2.429 174.893 177.300 0.037 0.000 1.261 24 P CA -1.040 62.076 63.100 0.026 0.000 0.800 24 P CB -0.173 31.539 31.700 0.021 0.000 1.066 25 P HA 0.245 nan 4.420 nan 0.000 0.276 25 P C -0.836 176.501 177.300 0.062 0.000 1.230 25 P CA -0.135 63.000 63.100 0.058 0.000 0.776 25 P CB 0.550 32.281 31.700 0.051 0.000 0.888 26 S N 3.486 119.249 115.700 0.105 0.000 2.438 26 S HA 0.398 4.868 4.470 -0.000 0.000 0.293 26 S C 0.020 174.719 174.600 0.164 0.000 1.141 26 S CA -0.559 57.711 58.200 0.117 0.000 1.080 26 S CB 0.169 63.514 63.200 0.240 0.000 0.978 26 S HN 0.299 nan 8.310 nan 0.000 0.479 27 M N 3.351 122.970 119.600 0.033 0.000 2.277 27 M HA 0.421 4.901 4.480 -0.000 0.000 0.350 27 M C -1.018 175.256 176.300 -0.042 0.000 1.180 27 M CA -0.432 54.904 55.300 0.060 0.000 1.103 27 M CB 0.209 32.809 32.600 0.001 0.000 1.577 27 M HN 0.557 nan 8.290 nan 0.000 0.459 28 Y N 0.841 121.190 120.300 0.081 0.000 2.361 28 Y HA 0.345 4.895 4.550 -0.000 0.000 0.337 28 Y C -0.067 175.905 175.900 0.120 0.000 0.965 28 Y CA -0.808 57.349 58.100 0.096 0.000 1.091 28 Y CB 1.650 40.175 38.460 0.108 0.000 1.182 28 Y HN 0.511 nan 8.280 nan 0.000 0.450 29 K N 2.473 122.983 120.400 0.183 0.000 2.379 29 K HA 0.366 4.686 4.320 -0.000 0.000 0.284 29 K C -0.893 175.858 176.600 0.252 0.000 1.044 29 K CA -0.285 56.101 56.287 0.164 0.000 0.974 29 K CB 0.698 33.253 32.500 0.090 0.000 0.962 29 K HN 0.301 nan 8.250 nan 0.000 0.474 30 V N 5.999 126.096 119.914 0.305 0.000 2.333 30 V HA 0.302 4.422 4.120 -0.000 0.000 0.274 30 V C -0.072 176.163 176.094 0.234 0.000 1.028 30 V CA -0.530 61.971 62.300 0.335 0.000 0.851 30 V CB 0.309 32.460 31.823 0.545 0.000 1.000 30 V HN 0.602 nan 8.190 nan 0.000 0.456 31 I N 5.396 126.066 120.570 0.165 0.000 2.530 31 I HA 0.478 4.648 4.170 -0.000 0.000 0.297 31 I C -0.801 175.368 176.117 0.086 0.000 1.011 31 I CA -0.824 60.535 61.300 0.099 0.000 1.107 31 I CB 2.149 40.198 38.000 0.082 0.000 1.285 31 I HN 0.355 nan 8.210 nan 0.000 0.436 32 L N 6.604 127.855 121.223 0.047 0.000 2.333 32 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 32 L C -0.654 176.241 176.870 0.042 0.000 1.004 32 L CA -0.445 54.423 54.840 0.047 0.000 0.820 32 L CB 1.791 43.856 42.059 0.009 0.000 1.247 32 L HN 0.240 nan 8.230 nan 0.000 0.416 33 V N 3.375 123.323 119.914 0.056 0.000 2.513 33 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 33 V C 0.082 176.203 176.094 0.045 0.000 1.035 33 V CA -1.045 61.282 62.300 0.045 0.000 0.889 33 V CB 1.633 33.485 31.823 0.047 0.000 0.988 33 V HN 0.762 nan 8.190 nan 0.000 0.440 34 N N 3.026 121.740 118.700 0.023 0.000 2.508 34 N HA 0.347 5.087 4.740 -0.000 0.000 0.264 34 N C -0.833 174.687 175.510 0.017 0.000 1.216 34 N CA 0.053 53.109 53.050 0.010 0.000 0.943 34 N CB 0.724 39.189 38.487 -0.036 0.000 1.113 34 N HN 1.022 nan 8.380 nan 0.000 0.447 35 D N -0.611 119.801 120.400 0.020 0.000 2.736 35 D HA 0.246 4.886 4.640 -0.000 0.000 0.223 35 D C -0.779 175.488 176.300 -0.056 0.000 1.231 35 D CA -0.687 53.329 54.000 0.028 0.000 0.818 35 D CB 0.675 41.550 40.800 0.124 0.000 1.587 35 D HN 0.205 nan 8.370 nan 0.000 0.463 36 D N 0.266 120.531 120.400 -0.225 0.000 2.392 36 D HA -0.044 4.596 4.640 -0.000 0.000 0.228 36 D C 0.188 176.081 176.300 -0.678 0.000 1.003 36 D CA 1.003 54.697 54.000 -0.509 0.000 0.917 36 D CB -0.057 40.285 40.800 -0.762 0.000 0.890 36 D HN 0.455 nan 8.370 nan 0.000 0.532 37 Y N -0.409 119.900 120.300 0.015 0.000 2.664 37 Y HA 0.133 4.683 4.550 0.000 0.000 0.278 37 Y C 1.159 177.051 175.900 -0.013 0.000 1.130 37 Y CA -0.079 58.028 58.100 0.012 0.000 1.260 37 Y CB -0.308 38.165 38.460 0.021 0.000 1.369 37 Y HN -0.290 nan 8.280 nan 0.000 0.499 38 T N 5.055 119.668 114.554 0.099 0.000 2.793 38 T HA 0.100 4.450 4.350 -0.000 0.000 0.289 38 T C -2.379 172.271 174.700 -0.084 0.000 0.956 38 T CA -0.885 61.179 62.100 -0.059 0.000 1.177 38 T CB 0.207 69.101 68.868 0.044 0.000 0.897 38 T HN -0.094 nan 8.240 nan 0.000 0.533 39 P HA 0.076 nan 4.420 nan 0.000 0.266 39 P C 0.869 178.165 177.300 -0.006 0.000 1.186 39 P CA 0.070 63.121 63.100 -0.081 0.000 0.767 39 P CB 0.473 32.118 31.700 -0.092 0.000 0.820 40 M N 0.897 120.484 119.600 -0.021 0.000 2.254 40 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 40 M C 1.680 177.995 176.300 0.025 0.000 1.066 40 M CA 1.473 56.761 55.300 -0.019 0.000 1.123 40 M CB -0.387 32.162 32.600 -0.084 0.000 1.388 40 M HN 0.362 nan 8.290 nan 0.000 0.425 41 E N 0.178 120.404 120.200 0.043 0.000 2.118 41 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 41 E C 1.815 178.489 176.600 0.122 0.000 0.992 41 E CA 1.433 57.877 56.400 0.073 0.000 0.804 41 E CB -0.563 29.186 29.700 0.082 0.000 0.741 41 E HN 0.491 nan 8.360 nan 0.000 0.458 42 F N 1.281 121.226 119.950 -0.009 0.000 2.206 42 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 42 F C 2.213 178.069 175.800 0.094 0.000 1.090 42 F CA 0.694 58.715 58.000 0.035 0.000 1.323 42 F CB -0.025 38.905 39.000 -0.118 0.000 1.028 42 F HN -0.221 nan 8.300 nan 0.000 0.492 43 V N 0.569 120.529 119.914 0.076 0.000 2.427 43 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 43 V C 2.411 178.488 176.094 -0.027 0.000 1.051 43 V CA 1.916 64.221 62.300 0.008 0.000 1.048 43 V CB -0.561 31.292 31.823 0.051 0.000 0.666 43 V HN 0.340 nan 8.190 nan 0.000 0.456 44 I N 0.201 120.767 120.570 -0.006 0.000 2.226 44 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 44 I C 2.439 178.556 176.117 -0.000 0.000 1.100 44 I CA 1.832 63.135 61.300 0.004 0.000 1.374 44 I CB -0.419 37.590 38.000 0.015 0.000 1.057 44 I HN 0.368 nan 8.210 nan 0.000 0.413 45 D N 0.879 121.260 120.400 -0.033 0.000 2.103 45 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 45 D C 2.222 178.483 176.300 -0.065 0.000 0.997 45 D CA 1.581 55.556 54.000 -0.042 0.000 0.833 45 D CB -0.184 40.601 40.800 -0.025 0.000 0.961 45 D HN 0.082 nan 8.370 nan 0.000 0.447 46 V N 0.563 120.414 119.914 -0.106 0.000 2.282 46 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 46 V C 2.814 179.108 176.094 0.332 0.000 1.057 46 V CA 1.580 63.960 62.300 0.132 0.000 1.032 46 V CB -0.529 31.327 31.823 0.055 0.000 0.645 46 V HN 0.279 nan 8.190 nan 0.000 0.447 47 L N -0.640 120.713 121.223 0.217 0.000 2.083 47 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 47 L C 2.651 179.731 176.870 0.351 0.000 1.083 47 L CA 1.613 56.642 54.840 0.316 0.000 0.752 47 L CB -0.534 41.601 42.059 0.127 0.000 0.899 47 L HN 0.402 nan 8.230 nan 0.000 0.433 48 Q N -0.561 119.335 119.800 0.160 0.000 2.187 48 Q HA -0.171 4.169 4.340 -0.000 0.000 0.199 48 Q C 2.087 178.061 176.000 -0.043 0.000 0.957 48 Q CA 0.901 56.751 55.803 0.078 0.000 0.857 48 Q CB 0.092 28.846 28.738 0.026 0.000 0.929 48 Q HN 0.413 nan 8.270 nan 0.000 0.453 49 K N -0.089 120.208 120.400 -0.171 0.000 2.137 49 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 49 K C 0.931 177.110 176.600 -0.702 0.000 1.052 49 K CA 0.785 56.739 56.287 -0.554 0.000 0.961 49 K CB 0.322 32.234 32.500 -0.980 0.000 0.741 49 K HN 0.050 nan 8.250 nan 0.000 0.452 50 F N -1.569 118.297 119.950 -0.139 0.000 2.706 50 F HA 0.231 4.758 4.527 0.000 0.000 0.308 50 F C 0.603 176.045 175.800 -0.598 0.000 1.095 50 F CA -0.180 57.594 58.000 -0.377 0.000 1.244 50 F CB 0.690 39.417 39.000 -0.456 0.000 1.063 50 F HN -0.083 nan 8.300 nan 0.000 0.582 51 F N -1.571 118.397 119.950 0.030 0.000 2.871 51 F HA 0.195 4.722 4.527 0.000 0.000 0.344 51 F C 1.290 176.937 175.800 -0.254 0.000 1.078 51 F CA -0.214 57.751 58.000 -0.059 0.000 1.149 51 F CB -0.020 39.017 39.000 0.063 0.000 1.087 51 F HN -0.245 nan 8.300 nan 0.000 0.557 52 S N 0.090 115.787 115.700 -0.004 0.000 3.521 52 S HA -0.263 4.207 4.470 -0.000 0.000 0.328 52 S C -0.146 174.427 174.600 -0.045 0.000 1.165 52 S CA 0.275 58.444 58.200 -0.052 0.000 0.941 52 S CB -2.326 60.825 63.200 -0.082 0.000 0.951 52 S HN 0.328 nan 8.310 nan 0.000 0.539 53 Y N 2.850 123.224 120.300 0.122 0.000 2.457 53 Y HA 0.287 4.837 4.550 0.000 0.000 0.341 53 Y C 1.078 177.002 175.900 0.040 0.000 1.240 53 Y CA -0.560 57.586 58.100 0.077 0.000 1.437 53 Y CB 0.421 38.921 38.460 0.065 0.000 1.328 53 Y HN 0.375 nan 8.280 nan 0.000 0.588 54 D N -0.114 120.417 120.400 0.219 0.000 2.383 54 D HA 0.058 4.698 4.640 -0.000 0.000 0.248 54 D C 0.995 177.351 176.300 0.094 0.000 1.170 54 D CA -0.394 53.676 54.000 0.116 0.000 0.977 54 D CB 0.827 41.675 40.800 0.081 0.000 1.120 54 D HN 0.295 nan 8.370 nan 0.000 0.481 55 V N 0.885 120.833 119.914 0.056 0.000 2.324 55 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 55 V C 2.274 178.381 176.094 0.022 0.000 1.060 55 V CA 2.141 64.463 62.300 0.036 0.000 1.042 55 V CB -1.144 30.694 31.823 0.025 0.000 0.650 55 V HN 0.593 nan 8.190 nan 0.000 0.450 56 E N 0.406 120.619 120.200 0.021 0.000 2.012 56 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 56 E C 2.517 179.107 176.600 -0.017 0.000 1.007 56 E CA 1.360 57.763 56.400 0.005 0.000 0.816 56 E CB -0.337 29.369 29.700 0.010 0.000 0.762 56 E HN 0.464 nan 8.360 nan 0.000 0.451 57 R N 0.606 121.095 120.500 -0.019 0.000 2.096 57 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 57 R C 2.384 178.572 176.300 -0.185 0.000 1.139 57 R CA 1.260 57.297 56.100 -0.106 0.000 0.952 57 R CB -1.046 29.190 30.300 -0.107 0.000 0.854 57 R HN 0.224 nan 8.270 nan 0.000 0.436 58 A N 0.632 123.386 122.820 -0.110 0.000 1.997 58 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 58 A C 2.217 179.753 177.584 -0.080 0.000 1.172 58 A CA 2.331 54.312 52.037 -0.093 0.000 0.645 58 A CB -0.766 18.242 19.000 0.014 0.000 0.813 58 A HN 0.407 nan 8.150 nan 0.000 0.454 59 T N -0.881 113.641 114.554 -0.053 0.000 2.851 59 T HA -0.083 4.267 4.350 -0.000 0.000 0.262 59 T C 2.040 176.719 174.700 -0.035 0.000 1.043 59 T CA 1.491 63.572 62.100 -0.032 0.000 1.140 59 T CB -0.230 68.629 68.868 -0.015 0.000 0.872 59 T HN 0.496 nan 8.240 nan 0.000 0.446 60 Q N 0.844 120.608 119.800 -0.059 0.000 2.014 60 Q HA -0.068 4.272 4.340 -0.000 0.000 0.207 60 Q C 2.220 178.182 176.000 -0.065 0.000 0.993 60 Q CA 1.341 57.107 55.803 -0.060 0.000 0.850 60 Q CB -0.794 27.889 28.738 -0.092 0.000 0.916 60 Q HN 0.259 nan 8.270 nan 0.000 0.417 61 L N -0.163 120.982 121.223 -0.131 0.000 2.046 61 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 61 L C 2.145 178.977 176.870 -0.063 0.000 1.077 61 L CA 1.712 56.471 54.840 -0.136 0.000 0.747 61 L CB -1.024 40.883 42.059 -0.254 0.000 0.896 61 L HN 0.437 nan 8.230 nan 0.000 0.432 62 M N -1.187 118.384 119.600 -0.050 0.000 2.065 62 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 62 M C 2.115 178.444 176.300 0.049 0.000 1.069 62 M CA 1.895 57.190 55.300 -0.009 0.000 1.110 62 M CB -0.479 32.111 32.600 -0.016 0.000 1.328 62 M HN 0.149 nan 8.290 nan 0.000 0.405 63 L N 0.706 121.982 121.223 0.087 0.000 2.079 63 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 63 L C 2.877 179.925 176.870 0.297 0.000 1.081 63 L CA 1.985 56.975 54.840 0.249 0.000 0.752 63 L CB -2.337 39.867 42.059 0.240 0.000 0.896 63 L HN 0.384 nan 8.230 nan 0.000 0.433 64 A N -0.548 122.353 122.820 0.136 0.000 1.858 64 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 64 A C 2.446 180.078 177.584 0.080 0.000 1.190 64 A CA 1.907 54.002 52.037 0.097 0.000 0.617 64 A CB -0.852 18.161 19.000 0.022 0.000 0.827 64 A HN 0.209 nan 8.150 nan 0.000 0.443 65 V N -0.010 119.932 119.914 0.046 0.000 2.332 65 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 65 V C 2.525 178.630 176.094 0.019 0.000 1.055 65 V CA 2.289 64.606 62.300 0.028 0.000 1.038 65 V CB -1.113 30.724 31.823 0.022 0.000 0.651 65 V HN 0.788 nan 8.190 nan 0.000 0.450 66 H N -1.427 117.586 119.070 -0.095 0.000 2.353 66 H HA -0.172 4.385 4.556 0.001 0.000 0.300 66 H C 2.187 177.303 175.328 -0.353 0.000 1.090 66 H CA 2.377 58.262 56.048 -0.271 0.000 1.327 66 H CB 0.147 29.656 29.762 -0.422 0.000 1.383 66 H HN 0.520 nan 8.280 nan 0.000 0.508 67 Y N -0.069 120.208 120.300 -0.039 0.000 2.441 67 Y HA 0.091 4.641 4.550 -0.001 0.000 0.288 67 Y C 2.699 178.556 175.900 -0.071 0.000 1.118 67 Y CA 0.176 58.224 58.100 -0.087 0.000 1.215 67 Y CB 0.227 38.683 38.460 -0.006 0.000 1.118 67 Y HN 0.125 nan 8.280 nan 0.000 0.547 68 Q N -0.799 119.062 119.800 0.103 0.000 2.398 68 Q HA 0.140 4.480 4.340 -0.000 0.000 0.204 68 Q C 1.364 177.368 176.000 0.007 0.000 0.932 68 Q CA 0.776 56.607 55.803 0.048 0.000 0.916 68 Q CB 0.402 29.166 28.738 0.044 0.000 1.024 68 Q HN 0.669 nan 8.270 nan 0.000 0.504 69 G N 1.954 110.744 108.800 -0.018 0.000 2.194 69 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 69 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 69 G C 0.004 174.899 174.900 -0.008 0.000 0.987 69 G CA 0.495 45.576 45.100 -0.031 0.000 0.635 69 G HN 0.348 nan 8.290 nan 0.000 0.520 70 K N -1.866 118.536 120.400 0.003 0.000 2.703 70 K HA 0.721 5.041 4.320 -0.000 0.000 0.285 70 K C -1.172 175.431 176.600 0.005 0.000 1.014 70 K CA -0.454 55.839 56.287 0.009 0.000 0.858 70 K CB 0.834 33.343 32.500 0.015 0.000 1.467 70 K HN 1.658 nan 8.250 nan 0.000 0.383 71 A N 2.110 124.929 122.820 -0.002 0.000 2.459 71 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 71 A C -1.019 176.552 177.584 -0.022 0.000 1.039 71 A CA -0.923 51.101 52.037 -0.021 0.000 0.698 71 A CB 0.794 19.766 19.000 -0.046 0.000 1.261 71 A HN 0.648 nan 8.150 nan 0.000 0.405 72 I N 2.910 123.472 120.570 -0.013 0.000 2.389 72 I HA 0.019 4.189 4.170 -0.000 0.000 0.295 72 I C 1.116 177.223 176.117 -0.015 0.000 1.117 72 I CA -0.362 60.944 61.300 0.010 0.000 1.317 72 I CB 0.352 38.363 38.000 0.019 0.000 1.431 72 I HN 0.770 nan 8.210 nan 0.000 0.521 73 C N 4.427 123.706 119.300 -0.036 0.000 2.436 73 C HA 0.087 4.547 4.460 -0.000 0.000 0.277 73 C C 1.348 176.428 174.990 0.150 0.000 1.241 73 C CA 0.752 59.685 59.018 -0.142 0.000 1.721 73 C CB -1.114 26.256 27.740 -0.617 0.000 2.043 73 C HN 0.934 nan 8.230 nan 0.000 0.472 74 G N -1.613 107.364 108.800 0.295 0.000 2.660 74 G HA2 0.551 4.511 3.960 -0.000 0.000 0.290 74 G HA3 0.551 4.511 3.960 -0.000 0.000 0.290 74 G C -1.966 172.893 174.900 -0.069 0.000 1.432 74 G CA -0.135 45.055 45.100 0.151 0.000 0.807 74 G HN -0.000 nan 8.290 nan 0.000 0.485 75 V N 0.714 120.331 119.914 -0.496 0.000 2.444 75 V HA 0.709 4.829 4.120 -0.000 0.000 0.294 75 V C -0.983 174.775 176.094 -0.560 0.000 1.022 75 V CA -0.427 61.697 62.300 -0.294 0.000 0.850 75 V CB 0.654 32.397 31.823 -0.135 0.000 0.992 75 V HN 0.582 nan 8.190 nan 0.000 0.426 76 F N 1.112 121.140 119.950 0.129 0.000 2.664 76 F HA 0.658 5.185 4.527 -0.000 0.000 0.329 76 F C 0.809 176.686 175.800 0.128 0.000 1.090 76 F CA -0.877 57.186 58.000 0.105 0.000 0.978 76 F CB 1.921 40.973 39.000 0.087 0.000 1.378 76 F HN 0.498 nan 8.300 nan 0.000 0.495 77 T N -0.956 113.780 114.554 0.303 0.000 2.868 77 T HA 0.464 4.814 4.350 -0.000 0.000 0.292 77 T C 1.098 175.920 174.700 0.203 0.000 1.028 77 T CA -0.173 62.062 62.100 0.225 0.000 1.059 77 T CB 1.329 70.284 68.868 0.145 0.000 0.991 77 T HN 0.801 nan 8.240 nan 0.000 0.531 78 A N 1.396 124.327 122.820 0.185 0.000 1.883 78 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 78 A C 2.240 179.769 177.584 -0.092 0.000 1.339 78 A CA 2.521 54.530 52.037 -0.047 0.000 0.692 78 A CB -1.563 17.419 19.000 -0.031 0.000 0.845 78 A HN 1.025 nan 8.150 nan 0.000 0.467 79 E N -1.030 119.147 120.200 -0.039 0.000 2.070 79 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 79 E C 2.036 178.597 176.600 -0.065 0.000 1.004 79 E CA 1.522 57.890 56.400 -0.053 0.000 0.805 79 E CB -0.273 29.410 29.700 -0.029 0.000 0.744 79 E HN 0.419 nan 8.360 nan 0.000 0.451 80 V N 0.951 120.842 119.914 -0.037 0.000 2.343 80 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 80 V C 2.253 178.241 176.094 -0.177 0.000 1.051 80 V CA 1.825 64.067 62.300 -0.098 0.000 1.036 80 V CB -0.724 31.077 31.823 -0.036 0.000 0.654 80 V HN 0.348 nan 8.190 nan 0.000 0.451 81 A N -0.588 122.193 122.820 -0.065 0.000 1.930 81 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 81 A C 2.204 179.726 177.584 -0.103 0.000 1.175 81 A CA 1.658 53.668 52.037 -0.044 0.000 0.627 81 A CB -0.411 18.663 19.000 0.123 0.000 0.815 81 A HN 0.597 nan 8.150 nan 0.000 0.443 82 E N -0.709 119.414 120.200 -0.127 0.000 2.031 82 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 82 E C 2.119 178.647 176.600 -0.120 0.000 0.994 82 E CA 1.730 58.056 56.400 -0.123 0.000 0.800 82 E CB -0.359 29.265 29.700 -0.126 0.000 0.752 82 E HN 0.578 nan 8.360 nan 0.000 0.447 83 T N 1.624 116.099 114.554 -0.131 0.000 2.653 83 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 83 T C 1.709 176.296 174.700 -0.188 0.000 1.035 83 T CA 1.289 63.305 62.100 -0.140 0.000 1.154 83 T CB -0.086 68.700 68.868 -0.137 0.000 0.862 83 T HN 0.047 nan 8.240 nan 0.000 0.441 84 K N 0.673 120.920 120.400 -0.256 0.000 1.985 84 K HA -0.018 4.302 4.320 -0.000 0.000 0.210 84 K C 2.449 178.906 176.600 -0.239 0.000 1.047 84 K CA 0.846 56.933 56.287 -0.333 0.000 0.932 84 K CB -1.144 31.088 32.500 -0.448 0.000 0.716 84 K HN 0.244 nan 8.250 nan 0.000 0.439 85 V N 1.968 121.805 119.914 -0.128 0.000 2.231 85 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 85 V C 2.553 178.592 176.094 -0.093 0.000 1.058 85 V CA 2.395 64.658 62.300 -0.062 0.000 1.022 85 V CB -0.986 30.823 31.823 -0.023 0.000 0.640 85 V HN 0.405 nan 8.190 nan 0.000 0.445 86 A N -1.466 121.296 122.820 -0.097 0.000 1.978 86 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 86 A C 2.194 179.714 177.584 -0.108 0.000 1.170 86 A CA 2.437 54.426 52.037 -0.080 0.000 0.636 86 A CB -0.506 18.454 19.000 -0.066 0.000 0.810 86 A HN 0.544 nan 8.150 nan 0.000 0.448 87 M N -1.037 118.448 119.600 -0.191 0.000 2.123 87 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 87 M C 1.941 177.961 176.300 -0.466 0.000 1.069 87 M CA 1.338 56.472 55.300 -0.277 0.000 1.133 87 M CB -0.037 32.354 32.600 -0.347 0.000 1.356 87 M HN 0.209 nan 8.290 nan 0.000 0.415 88 V N 0.712 120.308 119.914 -0.531 0.000 2.548 88 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 88 V C 1.905 177.951 176.094 -0.080 0.000 1.055 88 V CA 1.493 63.512 62.300 -0.468 0.000 1.065 88 V CB -0.895 30.780 31.823 -0.246 0.000 0.681 88 V HN 0.498 nan 8.190 nan 0.000 0.462 89 N N 0.419 119.093 118.700 -0.043 0.000 2.250 89 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 89 N C 1.875 177.422 175.510 0.061 0.000 1.017 89 N CA 1.187 54.259 53.050 0.038 0.000 0.866 89 N CB -0.103 38.395 38.487 0.018 0.000 0.985 89 N HN 0.438 nan 8.380 nan 0.000 0.429 90 K N 0.823 121.246 120.400 0.039 0.000 2.026 90 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 90 K C 2.072 178.765 176.600 0.156 0.000 1.048 90 K CA 1.117 57.449 56.287 0.074 0.000 0.929 90 K CB -0.624 31.913 32.500 0.062 0.000 0.713 90 K HN 0.094 nan 8.250 nan 0.000 0.439 91 Y N 0.442 120.789 120.300 0.077 0.000 2.224 91 Y HA -0.111 4.438 4.550 -0.000 0.000 0.289 91 Y C 1.966 178.064 175.900 0.331 0.000 1.146 91 Y CA 1.599 59.832 58.100 0.222 0.000 1.182 91 Y CB -0.570 38.070 38.460 0.300 0.000 0.983 91 Y HN 0.197 nan 8.280 nan 0.000 0.524 92 A N 0.241 123.283 122.820 0.370 0.000 1.898 92 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 92 A C 2.246 179.847 177.584 0.028 0.000 1.181 92 A CA 1.338 53.573 52.037 0.330 0.000 0.620 92 A CB -0.387 18.829 19.000 0.361 0.000 0.819 92 A HN 0.302 nan 8.150 nan 0.000 0.442 93 R N 0.496 121.016 120.500 0.032 0.000 2.092 93 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 93 R C 2.004 178.254 176.300 -0.084 0.000 1.119 93 R CA 1.588 57.668 56.100 -0.032 0.000 0.970 93 R CB -0.772 29.526 30.300 -0.004 0.000 0.864 93 R HN 0.933 nan 8.270 nan 0.000 0.440 94 E N -0.136 120.024 120.200 -0.066 0.000 2.208 94 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 94 E C 0.884 177.379 176.600 -0.175 0.000 0.988 94 E CA 0.801 57.147 56.400 -0.091 0.000 0.828 94 E CB -0.239 29.439 29.700 -0.036 0.000 0.763 94 E HN 0.304 nan 8.360 nan 0.000 0.478 95 N N 1.122 119.664 118.700 -0.263 0.000 2.314 95 N HA -0.001 4.739 4.740 -0.000 0.000 0.200 95 N C -0.696 174.390 175.510 -0.708 0.000 1.135 95 N CA 0.183 52.991 53.050 -0.403 0.000 0.835 95 N CB 0.316 38.584 38.487 -0.365 0.000 0.989 95 N HN 0.214 nan 8.380 nan 0.000 0.478 96 E N 0.527 120.437 120.200 -0.484 0.000 2.513 96 E HA -0.186 4.164 4.350 -0.000 0.000 0.257 96 E C -0.824 175.431 176.600 -0.576 0.000 1.098 96 E CA 0.640 56.772 56.400 -0.446 0.000 0.752 96 E CB -1.278 28.203 29.700 -0.366 0.000 1.324 96 E HN 0.478 nan 8.360 nan 0.000 0.403 97 H N -0.921 117.988 119.070 -0.268 0.000 2.569 97 H HA 0.206 4.762 4.556 -0.000 0.000 0.357 97 H C -1.699 173.564 175.328 -0.108 0.000 1.153 97 H CA -2.302 53.598 56.048 -0.247 0.000 1.193 97 H CB 1.412 30.869 29.762 -0.508 0.000 1.602 97 H HN -0.085 nan 8.280 nan 0.000 0.523 98 P HA -0.006 nan 4.420 nan 0.000 0.253 98 P C 0.484 177.851 177.300 0.111 0.000 1.260 98 P CA -0.248 62.899 63.100 0.078 0.000 0.800 98 P CB 0.279 32.025 31.700 0.077 0.000 1.162 99 L N 1.340 122.658 121.223 0.157 0.000 2.667 99 L HA -0.039 4.301 4.340 -0.000 0.000 0.278 99 L C 0.091 177.049 176.870 0.148 0.000 1.217 99 L CA 0.582 55.531 54.840 0.182 0.000 0.935 99 L CB -0.417 41.822 42.059 0.300 0.000 1.193 99 L HN -0.055 nan 8.230 nan 0.000 0.493 100 L N 6.699 127.990 121.223 0.113 0.000 2.275 100 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 100 L C -0.737 176.187 176.870 0.091 0.000 1.046 100 L CA -0.215 54.678 54.840 0.089 0.000 0.805 100 L CB 1.112 43.212 42.059 0.070 0.000 1.193 100 L HN 0.835 nan 8.230 nan 0.000 0.426 101 C N 4.576 123.928 119.300 0.087 0.000 2.345 101 C HA 0.759 5.219 4.460 -0.000 0.000 0.323 101 C C 0.377 175.414 174.990 0.078 0.000 1.276 101 C CA -0.084 58.989 59.018 0.092 0.000 1.543 101 C CB 1.364 29.163 27.740 0.097 0.000 2.211 101 C HN 0.991 nan 8.230 nan 0.000 0.493 102 T N 4.498 119.106 114.554 0.090 0.000 2.831 102 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 102 T C -1.329 173.438 174.700 0.112 0.000 1.070 102 T CA -0.442 61.708 62.100 0.084 0.000 1.010 102 T CB 1.163 70.075 68.868 0.075 0.000 1.264 102 T HN 0.687 nan 8.240 nan 0.000 0.532 103 L N 1.786 123.078 121.223 0.115 0.000 2.342 103 L HA 0.756 5.096 4.340 -0.000 0.000 0.271 103 L C -0.608 176.379 176.870 0.195 0.000 1.008 103 L CA -0.668 54.277 54.840 0.175 0.000 0.818 103 L CB 1.905 44.043 42.059 0.132 0.000 1.296 103 L HN 0.781 nan 8.230 nan 0.000 0.427 104 E N 2.258 122.609 120.200 0.252 0.000 2.343 104 E HA 0.206 4.556 4.350 -0.000 0.000 0.286 104 E C -1.252 175.396 176.600 0.080 0.000 0.915 104 E CA -0.964 55.531 56.400 0.158 0.000 0.784 104 E CB 1.701 31.452 29.700 0.084 0.000 1.251 104 E HN 0.349 nan 8.360 nan 0.000 0.407 105 K N 3.471 123.814 120.400 -0.095 0.000 2.530 105 K HA 0.087 4.407 4.320 -0.000 0.000 0.280 105 K C 0.616 177.040 176.600 -0.294 0.000 1.004 105 K CA 1.185 57.158 56.287 -0.522 0.000 1.071 105 K CB 0.739 33.038 32.500 -0.334 0.000 0.876 105 K HN 0.607 nan 8.250 nan 0.000 0.487 106 A N 4.698 127.313 122.820 -0.342 0.000 1.849 106 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 106 A C 1.992 179.502 177.584 -0.123 0.000 1.202 106 A CA 2.457 54.399 52.037 -0.160 0.000 0.629 106 A CB -1.619 17.302 19.000 -0.132 0.000 0.834 106 A HN 1.438 nan 8.150 nan 0.000 0.447 107 G N -1.327 107.390 108.800 -0.137 0.000 4.236 107 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.222 107 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.222 107 G C 0.961 175.825 174.900 -0.060 0.000 1.354 107 G CA 1.680 46.728 45.100 -0.087 0.000 0.966 107 G HN 1.915 nan 8.290 nan 0.000 0.624 108 A N 0.000 122.789 122.820 -0.051 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 108 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 108 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486