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 2fj7_1_E DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.338 177.300 0.063 0.000 1.155 38 P CA 0.000 63.109 63.100 0.015 0.000 0.800 38 P CB 0.000 31.707 31.700 0.011 0.000 0.726 39 H N 1.376 120.395 119.070 -0.084 0.000 2.499 39 H HA 0.606 5.162 4.556 0.000 0.000 0.340 39 H C 0.221 175.451 175.328 -0.163 0.000 1.148 39 H CA -0.646 55.321 56.048 -0.135 0.000 1.215 39 H CB 1.904 31.556 29.762 -0.183 0.000 1.529 39 H HN 0.262 nan 8.280 nan 0.000 0.510 40 R N 1.713 122.005 120.500 -0.346 0.000 2.769 40 R HA 0.355 4.695 4.340 0.000 0.000 0.117 40 R C -1.125 174.815 176.300 -0.599 0.000 1.152 40 R CA -0.611 55.303 56.100 -0.311 0.000 0.887 40 R CB 0.962 31.195 30.300 -0.112 0.000 1.099 40 R HN 0.521 nan 8.270 nan 0.000 0.398 41 Y N 0.314 120.489 120.300 -0.209 0.000 2.246 41 Y HA 0.175 4.725 4.550 0.000 0.000 0.315 41 Y C -0.599 175.239 175.900 -0.102 0.000 1.251 41 Y CA -0.770 57.224 58.100 -0.175 0.000 1.212 41 Y CB 1.208 39.587 38.460 -0.135 0.000 1.277 41 Y HN 0.267 nan 8.280 nan 0.000 0.398 42 R N 2.923 123.468 120.500 0.075 0.000 2.709 42 R HA -0.099 4.241 4.340 0.000 0.000 0.272 42 R C -2.452 173.868 176.300 0.034 0.000 0.977 42 R CA -0.355 55.769 56.100 0.040 0.000 1.105 42 R CB 0.169 30.490 30.300 0.035 0.000 0.956 42 R HN 0.227 nan 8.270 nan 0.000 0.437 43 P HA 0.055 nan 4.420 nan 0.000 0.263 43 P C -0.148 177.152 177.300 -0.001 0.000 1.247 43 P CA 1.156 64.260 63.100 0.007 0.000 0.876 43 P CB 0.547 32.250 31.700 0.005 0.000 0.928 44 G N 2.230 111.024 108.800 -0.011 0.000 2.163 44 G HA2 -0.206 3.754 3.960 0.000 0.000 0.213 44 G HA3 -0.206 3.754 3.960 0.000 0.000 0.213 44 G C 0.708 175.583 174.900 -0.041 0.000 0.991 44 G CA 0.003 45.088 45.100 -0.025 0.000 0.653 44 G HN 0.427 nan 8.290 nan 0.000 0.518 45 T N 0.597 115.125 114.554 -0.043 0.000 3.186 45 T HA 0.406 4.756 4.350 0.000 0.000 0.257 45 T C 1.760 176.341 174.700 -0.198 0.000 1.029 45 T CA 0.799 62.851 62.100 -0.081 0.000 0.916 45 T CB 0.739 69.596 68.868 -0.019 0.000 1.041 45 T HN 0.257 nan 8.240 nan 0.000 0.562 46 V N 0.061 119.874 119.914 -0.169 0.000 3.151 46 V HA 0.248 4.368 4.120 0.000 0.000 0.241 46 V C 2.557 178.558 176.094 -0.156 0.000 1.173 46 V CA 0.841 63.006 62.300 -0.225 0.000 1.154 46 V CB -0.350 31.381 31.823 -0.152 0.000 0.898 46 V HN 0.465 nan 8.190 nan 0.000 0.473 47 A N 0.690 123.447 122.820 -0.104 0.000 1.828 47 A HA -0.159 4.162 4.320 0.000 0.000 0.215 47 A C 2.097 179.631 177.584 -0.084 0.000 1.203 47 A CA 1.960 53.949 52.037 -0.079 0.000 0.614 47 A CB -0.813 18.152 19.000 -0.058 0.000 0.844 47 A HN 0.385 nan 8.150 nan 0.000 0.445 48 L N -0.172 121.006 121.223 -0.076 0.000 2.103 48 L HA -0.288 4.053 4.340 0.000 0.000 0.215 48 L C 2.737 179.552 176.870 -0.092 0.000 1.080 48 L CA 2.331 57.130 54.840 -0.069 0.000 0.764 48 L CB -0.522 41.503 42.059 -0.057 0.000 0.890 48 L HN 0.590 nan 8.230 nan 0.000 0.435 49 R N 0.198 120.620 120.500 -0.129 0.000 2.075 49 R HA -0.240 4.100 4.340 0.000 0.000 0.230 49 R C 2.215 178.415 176.300 -0.167 0.000 1.140 49 R CA 1.948 57.952 56.100 -0.161 0.000 0.928 49 R CB -0.442 29.719 30.300 -0.233 0.000 0.834 49 R HN 0.353 nan 8.270 nan 0.000 0.429 50 E N 0.548 120.645 120.200 -0.172 0.000 2.055 50 E HA -0.263 4.087 4.350 0.000 0.000 0.209 50 E C 1.986 178.482 176.600 -0.172 0.000 1.036 50 E CA 2.512 58.796 56.400 -0.194 0.000 0.849 50 E CB -0.274 29.363 29.700 -0.107 0.000 0.767 50 E HN 0.440 nan 8.360 nan 0.000 0.461 51 I N 0.141 120.667 120.570 -0.074 0.000 2.224 51 I HA -0.452 3.718 4.170 0.000 0.000 0.223 51 I C 2.735 178.824 176.117 -0.046 0.000 0.979 51 I CA 2.073 63.361 61.300 -0.020 0.000 1.295 51 I CB -0.543 37.445 38.000 -0.021 0.000 1.002 51 I HN 0.278 nan 8.210 nan 0.000 0.381 52 R N 0.471 120.936 120.500 -0.058 0.000 2.279 52 R HA -0.333 4.007 4.340 0.000 0.000 0.264 52 R C 2.425 178.674 176.300 -0.086 0.000 1.138 52 R CA 2.552 58.616 56.100 -0.060 0.000 0.981 52 R CB -0.449 29.809 30.300 -0.070 0.000 0.909 52 R HN 0.342 nan 8.270 nan 0.000 0.462 53 R N -0.621 119.776 120.500 -0.172 0.000 2.082 53 R HA -0.205 4.135 4.340 0.000 0.000 0.234 53 R C 1.937 178.120 176.300 -0.195 0.000 1.136 53 R CA 2.314 58.250 56.100 -0.273 0.000 0.935 53 R CB -0.527 29.441 30.300 -0.554 0.000 0.842 53 R HN 0.467 nan 8.270 nan 0.000 0.430 54 Y N 0.283 120.566 120.300 -0.028 0.000 2.516 54 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 54 Y C 2.485 178.377 175.900 -0.014 0.000 1.131 54 Y CA 0.222 58.309 58.100 -0.022 0.000 1.281 54 Y CB 0.258 38.702 38.460 -0.025 0.000 1.013 54 Y HN 0.251 nan 8.280 nan 0.000 0.554 55 Q N 0.825 120.693 119.800 0.114 0.000 2.230 55 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 55 Q C 1.802 177.832 176.000 0.051 0.000 0.963 55 Q CA 1.344 57.190 55.803 0.071 0.000 0.866 55 Q CB -0.099 28.664 28.738 0.041 0.000 0.931 55 Q HN 0.565 nan 8.270 nan 0.000 0.452 56 K N 0.337 120.760 120.400 0.040 0.000 2.404 56 K HA 0.074 4.394 4.320 0.000 0.000 0.194 56 K C 0.526 177.148 176.600 0.038 0.000 1.023 56 K CA 0.125 56.428 56.287 0.027 0.000 1.094 56 K CB 0.392 32.896 32.500 0.008 0.000 0.841 56 K HN -0.036 nan 8.250 nan 0.000 0.523 57 S N 0.043 115.783 115.700 0.066 0.000 2.722 57 S HA 0.309 4.779 4.470 0.000 0.000 0.292 57 S C 0.393 175.024 174.600 0.053 0.000 1.135 57 S CA -0.305 57.938 58.200 0.070 0.000 1.003 57 S CB 1.408 64.683 63.200 0.124 0.000 1.067 57 S HN 0.263 nan 8.310 nan 0.000 0.546 58 T N -2.575 112.000 114.554 0.036 0.000 3.460 58 T HA 0.247 4.597 4.350 0.000 0.000 0.304 58 T C -0.140 174.561 174.700 0.002 0.000 0.991 58 T CA -0.570 61.540 62.100 0.017 0.000 0.975 58 T CB -0.237 68.638 68.868 0.013 0.000 1.196 58 T HN 0.772 nan 8.240 nan 0.000 0.490 59 E N 1.699 121.901 120.200 0.003 0.000 2.248 59 E HA 0.429 4.780 4.350 0.000 0.000 0.272 59 E C -0.772 175.798 176.600 -0.050 0.000 1.008 59 E CA -0.930 55.461 56.400 -0.016 0.000 0.856 59 E CB 1.078 30.779 29.700 0.000 0.000 1.120 59 E HN 0.067 nan 8.360 nan 0.000 0.397 60 L N 2.866 124.049 121.223 -0.067 0.000 2.416 60 L HA 0.082 4.422 4.340 0.000 0.000 0.272 60 L C 1.331 178.129 176.870 -0.120 0.000 1.161 60 L CA 0.295 55.073 54.840 -0.102 0.000 0.845 60 L CB -0.168 41.817 42.059 -0.122 0.000 1.119 60 L HN 0.649 nan 8.230 nan 0.000 0.464 61 L N 3.180 124.316 121.223 -0.145 0.000 2.038 61 L HA 0.173 4.513 4.340 0.000 0.000 0.205 61 L C 0.675 177.478 176.870 -0.113 0.000 1.151 61 L CA -0.349 54.389 54.840 -0.171 0.000 0.799 61 L CB -0.322 41.610 42.059 -0.212 0.000 0.926 61 L HN 0.344 nan 8.230 nan 0.000 0.457 62 I N 1.974 122.493 120.570 -0.085 0.000 3.384 62 I HA -0.237 3.934 4.170 0.000 0.000 0.361 62 I C 0.748 176.844 176.117 -0.036 0.000 1.146 62 I CA 0.528 61.808 61.300 -0.033 0.000 1.572 62 I CB -0.381 37.610 38.000 -0.015 0.000 1.239 62 I HN 0.400 nan 8.210 nan 0.000 0.473 63 R N 6.060 126.564 120.500 0.008 0.000 2.643 63 R HA 0.041 4.381 4.340 0.000 0.000 0.270 63 R C 1.258 177.582 176.300 0.039 0.000 1.061 63 R CA -0.439 55.668 56.100 0.011 0.000 1.107 63 R CB 0.726 31.039 30.300 0.022 0.000 0.999 63 R HN 0.531 nan 8.270 nan 0.000 0.460 64 K N 1.949 122.361 120.400 0.020 0.000 2.032 64 K HA -0.186 4.134 4.320 0.000 0.000 0.209 64 K C 1.935 178.598 176.600 0.105 0.000 1.048 64 K CA 1.238 57.550 56.287 0.042 0.000 0.927 64 K CB -0.266 32.245 32.500 0.019 0.000 0.712 64 K HN 0.331 nan 8.250 nan 0.000 0.441 65 L N 1.367 122.630 121.223 0.067 0.000 1.988 65 L HA -0.073 4.267 4.340 0.000 0.000 0.207 65 L C -1.014 175.889 176.870 0.054 0.000 1.071 65 L CA 1.653 56.524 54.840 0.053 0.000 0.744 65 L CB -1.339 40.736 42.059 0.026 0.000 0.893 65 L HN 0.063 nan 8.230 nan 0.000 0.433 66 P HA -0.219 nan 4.420 nan 0.000 0.217 66 P C 1.561 178.885 177.300 0.040 0.000 1.148 66 P CA 1.433 64.553 63.100 0.034 0.000 0.828 66 P CB -0.176 31.548 31.700 0.039 0.000 0.783 67 F N 0.840 120.770 119.950 -0.032 0.000 2.031 67 F HA -0.229 4.298 4.527 0.000 0.000 0.295 67 F C 2.595 178.361 175.800 -0.056 0.000 1.133 67 F CA 1.854 59.834 58.000 -0.033 0.000 1.188 67 F CB -1.014 37.974 39.000 -0.021 0.000 0.974 67 F HN -0.161 nan 8.300 nan 0.000 0.473 68 Q N 0.372 120.247 119.800 0.125 0.000 2.156 68 Q HA -0.294 4.047 4.340 0.000 0.000 0.211 68 Q C 2.336 178.208 176.000 -0.213 0.000 0.995 68 Q CA 2.341 58.122 55.803 -0.038 0.000 0.877 68 Q CB -0.264 28.488 28.738 0.024 0.000 0.920 68 Q HN 0.460 nan 8.270 nan 0.000 0.416 69 R N -0.155 120.250 120.500 -0.158 0.000 2.073 69 R HA -0.146 4.194 4.340 0.000 0.000 0.234 69 R C 2.496 178.656 176.300 -0.233 0.000 1.134 69 R CA 1.391 57.387 56.100 -0.173 0.000 0.952 69 R CB -0.569 29.666 30.300 -0.109 0.000 0.850 69 R HN 0.350 nan 8.270 nan 0.000 0.433 70 L N 0.971 122.036 121.223 -0.263 0.000 2.263 70 L HA -0.157 4.183 4.340 0.000 0.000 0.216 70 L C 1.847 178.499 176.870 -0.364 0.000 1.111 70 L CA 1.338 56.003 54.840 -0.292 0.000 0.773 70 L CB 0.012 41.876 42.059 -0.324 0.000 0.906 70 L HN -0.063 nan 8.230 nan 0.000 0.439 71 V N -0.598 119.040 119.914 -0.460 0.000 2.300 71 V HA -0.136 3.984 4.120 0.000 0.000 0.241 71 V C 2.619 178.471 176.094 -0.402 0.000 1.034 71 V CA 1.680 63.718 62.300 -0.437 0.000 1.021 71 V CB -0.416 31.119 31.823 -0.479 0.000 0.662 71 V HN 0.399 nan 8.190 nan 0.000 0.458 72 R N -0.262 119.941 120.500 -0.494 0.000 2.241 72 R HA -0.191 4.149 4.340 0.000 0.000 0.224 72 R C 2.248 178.413 176.300 -0.225 0.000 1.101 72 R CA 1.487 57.314 56.100 -0.456 0.000 0.995 72 R CB -0.093 29.963 30.300 -0.407 0.000 0.870 72 R HN 0.668 nan 8.270 nan 0.000 0.463 73 E N 0.407 120.480 120.200 -0.212 0.000 2.046 73 E HA -0.164 4.187 4.350 0.000 0.000 0.190 73 E C 1.690 178.185 176.600 -0.175 0.000 0.982 73 E CA 1.101 57.403 56.400 -0.163 0.000 0.800 73 E CB 0.030 29.635 29.700 -0.157 0.000 0.756 73 E HN 0.359 nan 8.360 nan 0.000 0.449 74 I N 0.733 121.182 120.570 -0.201 0.000 2.546 74 I HA -0.125 4.046 4.170 0.000 0.000 0.255 74 I C 2.431 178.387 176.117 -0.269 0.000 1.163 74 I CA 0.754 61.893 61.300 -0.268 0.000 1.457 74 I CB -0.204 37.667 38.000 -0.216 0.000 1.092 74 I HN 0.136 nan 8.210 nan 0.000 0.434 75 A N 0.229 123.029 122.820 -0.034 0.000 2.016 75 A HA -0.173 4.148 4.320 0.000 0.000 0.217 75 A C 2.262 179.922 177.584 0.127 0.000 1.162 75 A CA 0.973 53.129 52.037 0.198 0.000 0.662 75 A CB -0.375 18.925 19.000 0.501 0.000 0.812 75 A HN 0.418 nan 8.150 nan 0.000 0.450 76 Q N 0.771 120.578 119.800 0.011 0.000 1.975 76 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 76 Q C 0.267 176.262 176.000 -0.007 0.000 0.990 76 Q CA 1.874 57.682 55.803 0.009 0.000 0.845 76 Q CB -0.179 28.535 28.738 -0.040 0.000 0.913 76 Q HN 0.567 nan 8.270 nan 0.000 0.420 77 D N -0.493 119.835 120.400 -0.120 0.000 2.488 77 D HA -0.049 4.591 4.640 0.000 0.000 0.260 77 D C 0.153 176.409 176.300 -0.072 0.000 1.273 77 D CA 0.654 54.575 54.000 -0.130 0.000 0.912 77 D CB -0.137 40.538 40.800 -0.208 0.000 0.982 77 D HN 0.366 nan 8.370 nan 0.000 0.492 78 F N -0.435 119.528 119.950 0.021 0.000 2.557 78 F HA 0.082 4.610 4.527 0.000 0.000 0.300 78 F C 0.696 176.507 175.800 0.018 0.000 0.867 78 F CA -0.557 57.454 58.000 0.019 0.000 1.085 78 F CB 1.131 40.147 39.000 0.027 0.000 0.907 78 F HN -0.240 nan 8.300 nan 0.000 0.700 79 K N 1.624 122.165 120.400 0.236 0.000 2.588 79 K HA 0.233 4.553 4.320 0.000 0.000 0.250 79 K C -0.610 176.056 176.600 0.109 0.000 0.972 79 K CA -0.304 56.064 56.287 0.134 0.000 0.821 79 K CB 1.093 33.658 32.500 0.108 0.000 1.249 79 K HN 0.106 nan 8.250 nan 0.000 0.442 80 T N 0.923 115.522 114.554 0.075 0.000 2.899 80 T HA 0.380 4.730 4.350 0.000 0.000 0.295 80 T C -0.631 174.104 174.700 0.058 0.000 1.033 80 T CA -0.209 61.926 62.100 0.058 0.000 1.084 80 T CB 0.339 69.230 68.868 0.038 0.000 0.979 80 T HN 0.658 nan 8.240 nan 0.000 0.532 81 D N 0.450 120.884 120.400 0.058 0.000 3.437 81 D HA -0.117 4.523 4.640 0.000 0.000 0.243 81 D C -0.952 175.392 176.300 0.074 0.000 1.104 81 D CA 0.622 54.656 54.000 0.057 0.000 1.009 81 D CB -1.300 39.523 40.800 0.039 0.000 0.937 81 D HN 0.645 nan 8.370 nan 0.000 0.417 82 L N 0.768 122.062 121.223 0.118 0.000 2.408 82 L HA 0.506 4.846 4.340 0.000 0.000 0.268 82 L C 0.607 177.607 176.870 0.217 0.000 0.986 82 L CA -0.823 54.101 54.840 0.141 0.000 0.820 82 L CB 1.992 44.178 42.059 0.212 0.000 1.303 82 L HN -0.060 nan 8.230 nan 0.000 0.411 83 R N 1.949 122.530 120.500 0.135 0.000 2.604 83 R HA 0.606 4.946 4.340 0.000 0.000 0.287 83 R C -1.582 174.820 176.300 0.170 0.000 0.970 83 R CA -0.682 55.535 56.100 0.195 0.000 0.946 83 R CB 2.013 32.370 30.300 0.094 0.000 1.127 83 R HN 0.250 nan 8.270 nan 0.000 0.473 84 F N 1.268 121.230 119.950 0.019 0.000 2.449 84 F HA 0.251 4.778 4.527 0.000 0.000 0.342 84 F C 0.414 176.229 175.800 0.025 0.000 1.127 84 F CA -0.739 57.276 58.000 0.025 0.000 0.975 84 F CB 1.813 40.831 39.000 0.030 0.000 1.146 84 F HN 0.211 nan 8.300 nan 0.000 0.444 85 Q N 1.900 121.770 119.800 0.116 0.000 2.263 85 Q HA 0.029 4.369 4.340 0.000 0.000 0.289 85 Q C 1.481 177.552 176.000 0.118 0.000 1.061 85 Q CA 0.565 56.420 55.803 0.087 0.000 0.927 85 Q CB 0.857 29.619 28.738 0.040 0.000 1.154 85 Q HN 0.957 nan 8.270 nan 0.000 0.378 86 S N 1.836 117.592 115.700 0.093 0.000 2.429 86 S HA -0.351 4.119 4.470 0.000 0.000 0.251 86 S C 1.843 176.494 174.600 0.086 0.000 1.104 86 S CA 2.166 60.415 58.200 0.083 0.000 1.130 86 S CB -0.665 62.568 63.200 0.055 0.000 1.000 86 S HN 0.777 nan 8.310 nan 0.000 0.449 87 S N 3.417 119.161 115.700 0.073 0.000 2.326 87 S HA 0.228 4.698 4.470 0.000 0.000 0.211 87 S C 2.253 176.909 174.600 0.093 0.000 1.031 87 S CA 1.142 59.382 58.200 0.066 0.000 0.985 87 S CB -1.558 61.668 63.200 0.044 0.000 0.961 87 S HN 1.336 nan 8.310 nan 0.000 0.436 88 A N 1.044 123.918 122.820 0.091 0.000 2.120 88 A HA -0.194 4.126 4.320 0.000 0.000 0.227 88 A C 2.273 179.971 177.584 0.190 0.000 1.268 88 A CA 2.332 54.435 52.037 0.110 0.000 0.700 88 A CB -1.655 17.391 19.000 0.076 0.000 0.828 88 A HN 0.619 nan 8.150 nan 0.000 0.510 89 V N -0.957 119.094 119.914 0.229 0.000 2.407 89 V HA -0.203 3.917 4.120 0.000 0.000 0.245 89 V C 2.550 178.767 176.094 0.205 0.000 1.041 89 V CA 1.775 64.239 62.300 0.273 0.000 1.040 89 V CB -0.484 31.480 31.823 0.235 0.000 0.671 89 V HN 0.557 nan 8.190 nan 0.000 0.455 90 M N 0.058 119.724 119.600 0.110 0.000 2.175 90 M HA -0.062 4.418 4.480 0.000 0.000 0.264 90 M C 2.442 178.758 176.300 0.027 0.000 1.063 90 M CA 1.880 57.196 55.300 0.027 0.000 1.119 90 M CB -1.550 31.058 32.600 0.013 0.000 1.377 90 M HN 0.385 nan 8.290 nan 0.000 0.415 91 A N 0.372 123.230 122.820 0.063 0.000 1.917 91 A HA -0.176 4.144 4.320 0.000 0.000 0.219 91 A C 2.326 179.952 177.584 0.070 0.000 1.182 91 A CA 1.504 53.575 52.037 0.055 0.000 0.633 91 A CB -0.932 18.106 19.000 0.063 0.000 0.819 91 A HN 0.479 nan 8.150 nan 0.000 0.448 92 L N -1.489 119.814 121.223 0.132 0.000 2.179 92 L HA -0.140 4.200 4.340 0.000 0.000 0.208 92 L C 2.877 179.833 176.870 0.144 0.000 1.096 92 L CA 1.167 56.127 54.840 0.200 0.000 0.779 92 L CB -0.370 41.896 42.059 0.344 0.000 0.922 92 L HN 0.553 nan 8.230 nan 0.000 0.443 93 Q N -0.371 119.388 119.800 -0.070 0.000 2.049 93 Q HA -0.168 4.173 4.340 0.000 0.000 0.198 93 Q C 2.049 177.912 176.000 -0.229 0.000 0.971 93 Q CA 1.007 56.524 55.803 -0.477 0.000 0.833 93 Q CB 0.257 28.558 28.738 -0.729 0.000 0.896 93 Q HN 0.402 nan 8.270 nan 0.000 0.434 94 E N 0.345 120.475 120.200 -0.117 0.000 2.058 94 E HA -0.200 4.150 4.350 0.000 0.000 0.194 94 E C 1.827 178.415 176.600 -0.019 0.000 0.997 94 E CA 1.153 57.516 56.400 -0.062 0.000 0.801 94 E CB -0.164 29.517 29.700 -0.031 0.000 0.746 94 E HN 0.344 nan 8.360 nan 0.000 0.450 95 A N 1.245 124.069 122.820 0.007 0.000 1.835 95 A HA -0.162 4.158 4.320 0.000 0.000 0.215 95 A C 2.546 180.175 177.584 0.076 0.000 1.199 95 A CA 1.963 54.022 52.037 0.037 0.000 0.615 95 A CB -0.774 18.250 19.000 0.040 0.000 0.838 95 A HN 0.201 nan 8.150 nan 0.000 0.444 96 S N -0.055 115.706 115.700 0.102 0.000 2.374 96 S HA -0.195 4.275 4.470 0.000 0.000 0.227 96 S C 1.785 176.471 174.600 0.143 0.000 1.037 96 S CA 1.533 59.843 58.200 0.183 0.000 1.024 96 S CB -0.400 62.971 63.200 0.285 0.000 0.861 96 S HN 0.629 nan 8.310 nan 0.000 0.456 97 E N 1.174 121.391 120.200 0.028 0.000 1.969 97 E HA -0.153 4.197 4.350 0.000 0.000 0.204 97 E C 2.412 179.040 176.600 0.046 0.000 0.982 97 E CA 0.798 57.200 56.400 0.003 0.000 0.871 97 E CB -0.567 29.098 29.700 -0.060 0.000 0.815 97 E HN 0.379 nan 8.360 nan 0.000 0.527 98 A N 0.973 123.813 122.820 0.034 0.000 1.933 98 A HA -0.338 3.983 4.320 0.000 0.000 0.252 98 A C 2.068 179.705 177.584 0.089 0.000 2.192 98 A CA 2.785 54.853 52.037 0.052 0.000 0.766 98 A CB -1.546 17.484 19.000 0.049 0.000 0.834 98 A HN 0.576 nan 8.150 nan 0.000 0.553 99 Y N 0.362 120.646 120.300 -0.027 0.000 2.036 99 Y HA -0.179 4.371 4.550 0.000 0.000 0.273 99 Y C 2.187 178.032 175.900 -0.093 0.000 1.135 99 Y CA 1.838 59.911 58.100 -0.045 0.000 1.106 99 Y CB -0.989 37.453 38.460 -0.030 0.000 0.976 99 Y HN 0.285 nan 8.280 nan 0.000 0.483 100 L N -0.798 120.251 121.223 -0.289 0.000 1.997 100 L HA -0.317 4.023 4.340 0.000 0.000 0.216 100 L C 2.482 179.107 176.870 -0.408 0.000 1.074 100 L CA 1.786 56.329 54.840 -0.495 0.000 0.763 100 L CB -1.148 40.786 42.059 -0.208 0.000 0.890 100 L HN 0.159 nan 8.230 nan 0.000 0.434 101 V N 0.030 119.898 119.914 -0.077 0.000 2.469 101 V HA -0.284 3.836 4.120 0.000 0.000 0.251 101 V C 2.231 178.328 176.094 0.006 0.000 1.064 101 V CA 1.849 64.194 62.300 0.074 0.000 1.066 101 V CB -0.705 31.161 31.823 0.071 0.000 0.667 101 V HN 0.530 nan 8.190 nan 0.000 0.461 102 A N -1.544 121.237 122.820 -0.066 0.000 2.370 102 A HA 0.267 4.587 4.320 0.000 0.000 0.238 102 A C 1.595 179.110 177.584 -0.115 0.000 1.289 102 A CA 0.277 52.291 52.037 -0.039 0.000 0.885 102 A CB 0.017 19.030 19.000 0.023 0.000 0.961 102 A HN 0.412 nan 8.150 nan 0.000 0.499 103 L N -2.912 118.135 121.223 -0.294 0.000 2.717 103 L HA 0.443 4.784 4.340 0.000 0.000 0.239 103 L C 1.462 178.155 176.870 -0.295 0.000 1.086 103 L CA 0.921 55.555 54.840 -0.344 0.000 0.897 103 L CB -0.651 41.061 42.059 -0.578 0.000 1.214 103 L HN 0.366 nan 8.230 nan 0.000 0.508 104 F N 0.606 120.507 119.950 -0.081 0.000 2.084 104 F HA -0.170 4.357 4.527 0.000 0.000 0.296 104 F C 2.298 178.080 175.800 -0.030 0.000 1.111 104 F CA 1.521 59.491 58.000 -0.051 0.000 1.224 104 F CB -0.206 38.768 39.000 -0.044 0.000 0.991 104 F HN 0.086 nan 8.300 nan 0.000 0.471 105 E N 0.629 120.913 120.200 0.139 0.000 2.037 105 E HA -0.308 4.042 4.350 0.000 0.000 0.214 105 E C 1.492 178.121 176.600 0.047 0.000 1.041 105 E CA 2.082 58.529 56.400 0.079 0.000 0.872 105 E CB -0.378 29.352 29.700 0.050 0.000 0.785 105 E HN 0.267 nan 8.360 nan 0.000 0.476 106 D N -0.769 119.638 120.400 0.012 0.000 2.421 106 D HA -0.113 4.527 4.640 0.000 0.000 0.223 106 D C 1.285 177.589 176.300 0.006 0.000 0.979 106 D CA 0.925 54.925 54.000 -0.001 0.000 0.959 106 D CB -0.048 40.740 40.800 -0.021 0.000 0.874 106 D HN 0.128 nan 8.370 nan 0.000 0.513 107 T N -0.669 113.905 114.554 0.033 0.000 2.898 107 T HA -0.026 4.324 4.350 0.000 0.000 0.241 107 T C 1.576 176.313 174.700 0.061 0.000 1.024 107 T CA 0.292 62.424 62.100 0.053 0.000 1.174 107 T CB -0.078 68.855 68.868 0.109 0.000 0.873 107 T HN 0.037 nan 8.240 nan 0.000 0.422 108 N N 2.051 120.795 118.700 0.073 0.000 2.037 108 N HA -0.091 4.649 4.740 0.000 0.000 0.196 108 N C 1.504 177.048 175.510 0.056 0.000 1.034 108 N CA 0.932 54.018 53.050 0.059 0.000 0.861 108 N CB -0.877 37.642 38.487 0.053 0.000 1.039 108 N HN 0.120 nan 8.380 nan 0.000 0.427 109 L N -0.095 121.157 121.223 0.048 0.000 2.563 109 L HA -0.193 4.147 4.340 0.000 0.000 0.230 109 L C 1.736 178.637 176.870 0.052 0.000 1.162 109 L CA 1.005 55.872 54.840 0.045 0.000 0.812 109 L CB -0.708 41.366 42.059 0.026 0.000 0.935 109 L HN 0.341 nan 8.230 nan 0.000 0.451 110 C N -2.849 116.484 119.300 0.055 0.000 2.393 110 C HA 0.276 4.737 4.460 0.000 0.000 0.332 110 C C 2.817 177.870 174.990 0.104 0.000 1.423 110 C CA 0.054 59.111 59.018 0.066 0.000 2.097 110 C CB -0.784 26.975 27.740 0.032 0.000 2.274 110 C HN 0.561 nan 8.230 nan 0.000 0.570 111 A N 1.009 123.874 122.820 0.074 0.000 1.883 111 A HA -0.139 4.181 4.320 0.000 0.000 0.217 111 A C 1.965 179.589 177.584 0.066 0.000 1.186 111 A CA 1.671 53.747 52.037 0.064 0.000 0.624 111 A CB -0.755 18.274 19.000 0.048 0.000 0.822 111 A HN 0.587 nan 8.150 nan 0.000 0.444 112 I N -1.235 119.376 120.570 0.068 0.000 2.264 112 I HA -0.311 3.859 4.170 0.000 0.000 0.248 112 I C 2.465 178.628 176.117 0.076 0.000 1.111 112 I CA 1.866 63.202 61.300 0.059 0.000 1.382 112 I CB -0.460 37.574 38.000 0.056 0.000 1.060 112 I HN 0.559 nan 8.210 nan 0.000 0.418 113 H N 1.243 120.320 119.070 0.011 0.000 2.390 113 H HA -0.076 4.480 4.556 0.000 0.000 0.298 113 H C 1.242 176.575 175.328 0.008 0.000 1.106 113 H CA 1.489 57.542 56.048 0.009 0.000 1.297 113 H CB 0.072 29.840 29.762 0.010 0.000 1.375 113 H HN 0.305 nan 8.280 nan 0.000 0.509 114 A N 0.247 123.073 122.820 0.010 0.000 3.249 114 A HA 0.316 4.636 4.320 0.000 0.000 0.297 114 A C 0.635 178.204 177.584 -0.025 0.000 1.302 114 A CA -0.363 51.648 52.037 -0.043 0.000 1.074 114 A CB -0.250 18.759 19.000 0.015 0.000 1.132 114 A HN 0.369 nan 8.150 nan 0.000 0.575 115 K N -0.126 120.249 120.400 -0.041 0.000 2.753 115 K HA -0.244 4.076 4.320 0.000 0.000 0.252 115 K C 0.544 177.140 176.600 -0.006 0.000 0.958 115 K CA 1.659 57.932 56.287 -0.023 0.000 0.751 115 K CB -1.237 31.245 32.500 -0.030 0.000 1.227 115 K HN 0.834 nan 8.250 nan 0.000 0.455 116 R N -0.885 119.617 120.500 0.004 0.000 2.553 116 R HA 0.443 4.783 4.340 0.000 0.000 0.263 116 R C 0.988 177.295 176.300 0.012 0.000 1.066 116 R CA 0.136 56.241 56.100 0.008 0.000 1.135 116 R CB 0.951 31.259 30.300 0.013 0.000 1.148 116 R HN 0.035 nan 8.270 nan 0.000 0.558 117 V N -3.136 116.784 119.914 0.009 0.000 3.199 117 V HA 0.269 4.389 4.120 0.000 0.000 0.331 117 V C -0.444 175.654 176.094 0.006 0.000 1.446 117 V CA -0.308 61.997 62.300 0.009 0.000 1.120 117 V CB 1.010 32.835 31.823 0.003 0.000 1.051 117 V HN 0.579 nan 8.190 nan 0.000 0.495 118 T N 4.531 119.090 114.554 0.009 0.000 2.833 118 T HA 0.615 4.965 4.350 0.000 0.000 0.297 118 T C 0.004 174.715 174.700 0.018 0.000 1.015 118 T CA -0.188 61.916 62.100 0.007 0.000 0.963 118 T CB 1.449 70.320 68.868 0.005 0.000 0.955 118 T HN 0.573 nan 8.240 nan 0.000 0.449 119 I N 1.937 122.520 120.570 0.020 0.000 2.533 119 I HA 0.563 4.733 4.170 0.000 0.000 0.284 119 I C -0.427 175.715 176.117 0.041 0.000 1.109 119 I CA -0.133 61.193 61.300 0.043 0.000 1.412 119 I CB 0.226 38.265 38.000 0.065 0.000 1.396 119 I HN 0.515 nan 8.210 nan 0.000 0.543 120 M N 5.987 125.614 119.600 0.045 0.000 2.593 120 M HA 0.430 4.910 4.480 0.000 0.000 0.290 120 M C -2.052 174.272 176.300 0.040 0.000 1.244 120 M CA -1.396 53.927 55.300 0.038 0.000 0.857 120 M CB 2.084 34.700 32.600 0.028 0.000 1.738 120 M HN 0.205 nan 8.290 nan 0.000 0.461 121 P HA -0.250 nan 4.420 nan 0.000 0.215 121 P C 0.778 178.092 177.300 0.023 0.000 1.163 121 P CA 1.771 64.888 63.100 0.028 0.000 0.894 121 P CB -0.148 31.566 31.700 0.023 0.000 0.791 122 K N -0.970 119.443 120.400 0.023 0.000 2.228 122 K HA -0.207 4.113 4.320 0.000 0.000 0.205 122 K C 1.255 177.869 176.600 0.023 0.000 1.045 122 K CA 1.853 58.153 56.287 0.021 0.000 0.931 122 K CB -0.809 31.704 32.500 0.022 0.000 0.727 122 K HN 0.143 nan 8.250 nan 0.000 0.458 123 D N 1.881 122.298 120.400 0.028 0.000 2.096 123 D HA -0.069 4.572 4.640 0.000 0.000 0.214 123 D C 2.206 178.517 176.300 0.019 0.000 0.974 123 D CA 1.205 55.223 54.000 0.030 0.000 0.890 123 D CB -0.311 40.514 40.800 0.041 0.000 1.016 123 D HN 0.078 nan 8.370 nan 0.000 0.447 124 I N 1.433 122.014 120.570 0.019 0.000 2.267 124 I HA -0.413 3.758 4.170 0.000 0.000 0.239 124 I C 2.409 178.520 176.117 -0.010 0.000 0.984 124 I CA 1.775 63.071 61.300 -0.007 0.000 1.272 124 I CB -1.580 36.414 38.000 -0.010 0.000 0.976 124 I HN 0.233 nan 8.210 nan 0.000 0.407 125 Q N 0.208 120.008 119.800 0.001 0.000 2.118 125 Q HA -0.260 4.081 4.340 0.000 0.000 0.211 125 Q C 2.352 178.354 176.000 0.003 0.000 0.998 125 Q CA 2.205 58.010 55.803 0.004 0.000 0.872 125 Q CB -0.366 28.377 28.738 0.009 0.000 0.925 125 Q HN 0.589 nan 8.270 nan 0.000 0.414 126 L N 0.360 121.585 121.223 0.004 0.000 1.948 126 L HA -0.169 4.171 4.340 0.000 0.000 0.212 126 L C 2.355 179.221 176.870 -0.007 0.000 1.074 126 L CA 1.911 56.751 54.840 -0.001 0.000 0.753 126 L CB -0.741 41.318 42.059 0.000 0.000 0.888 126 L HN 0.193 nan 8.230 nan 0.000 0.432 127 A N 0.071 122.885 122.820 -0.010 0.000 1.969 127 A HA -0.351 3.969 4.320 0.000 0.000 0.223 127 A C 2.332 179.911 177.584 -0.009 0.000 1.218 127 A CA 2.666 54.694 52.037 -0.016 0.000 0.667 127 A CB -0.896 18.090 19.000 -0.025 0.000 0.826 127 A HN 0.646 nan 8.150 nan 0.000 0.472 128 R N -1.482 119.015 120.500 -0.005 0.000 2.073 128 R HA -0.069 4.271 4.340 0.000 0.000 0.229 128 R C 2.540 178.847 176.300 0.011 0.000 1.120 128 R CA 1.294 57.400 56.100 0.010 0.000 0.967 128 R CB -0.354 29.953 30.300 0.012 0.000 0.862 128 R HN 0.665 nan 8.270 nan 0.000 0.436 129 R N 0.991 121.494 120.500 0.005 0.000 2.081 129 R HA -0.132 4.209 4.340 0.000 0.000 0.235 129 R C 2.006 178.306 176.300 0.000 0.000 1.131 129 R CA 1.381 57.484 56.100 0.004 0.000 0.960 129 R CB -0.217 30.084 30.300 0.002 0.000 0.856 129 R HN 0.052 nan 8.270 nan 0.000 0.436 130 I N 0.994 121.561 120.570 -0.005 0.000 2.252 130 I HA -0.146 4.024 4.170 0.000 0.000 0.245 130 I C 2.217 178.331 176.117 -0.004 0.000 1.102 130 I CA 1.304 62.598 61.300 -0.010 0.000 1.385 130 I CB -0.256 37.731 38.000 -0.021 0.000 1.064 130 I HN 0.116 nan 8.210 nan 0.000 0.414 131 R N 0.561 121.062 120.500 0.002 0.000 2.341 131 R HA 0.006 4.346 4.340 0.000 0.000 0.213 131 R C 0.671 176.977 176.300 0.011 0.000 1.082 131 R CA 0.686 56.792 56.100 0.010 0.000 1.017 131 R CB -0.484 29.831 30.300 0.025 0.000 0.860 131 R HN 0.481 nan 8.270 nan 0.000 0.473 132 G N 1.146 109.950 108.800 0.007 0.000 2.392 132 G HA2 -0.271 3.689 3.960 0.000 0.000 0.290 132 G HA3 -0.271 3.689 3.960 0.000 0.000 0.290 132 G C -0.042 174.863 174.900 0.009 0.000 1.032 132 G CA 0.568 45.672 45.100 0.006 0.000 1.269 132 G HN 0.471 nan 8.290 nan 0.000 0.511 133 E N -0.361 119.848 120.200 0.015 0.000 3.275 133 E HA 0.181 4.532 4.350 0.000 0.000 0.182 133 E C 1.323 177.935 176.600 0.020 0.000 1.217 133 E CA -0.938 55.475 56.400 0.022 0.000 1.276 133 E CB 0.156 29.882 29.700 0.045 0.000 1.980 133 E HN 0.173 nan 8.360 nan 0.000 0.516 134 R N 2.336 122.849 120.500 0.022 0.000 4.465 134 R HA -0.119 4.221 4.340 0.000 0.000 0.211 134 R C -0.308 176.001 176.300 0.015 0.000 0.394 134 R CA 1.044 57.155 56.100 0.019 0.000 0.944 134 R CB -2.101 28.208 30.300 0.016 0.000 0.933 134 R HN 0.438 nan 8.270 nan 0.000 0.283 135 A N 0.000 122.829 122.820 0.015 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.044 52.037 0.012 0.000 0.836 135 A CB 0.000 19.006 19.000 0.011 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486