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 2clr_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 2.653 123.209 120.570 -0.023 0.000 2.752 1 I HA -0.046 4.123 4.170 -0.001 0.000 0.289 1 I C -0.165 175.985 176.117 0.055 0.000 1.197 1 I CA 0.953 62.239 61.300 -0.022 0.000 1.432 1 I CB 0.320 38.243 38.000 -0.127 0.000 1.359 1 I HN 0.529 nan 8.210 nan 0.000 0.571 2 Q N 6.734 126.590 119.800 0.093 0.000 2.263 2 Q HA 0.510 4.849 4.340 -0.001 0.000 0.266 2 Q C -1.210 174.909 176.000 0.199 0.000 1.002 2 Q CA -0.896 55.012 55.803 0.175 0.000 0.790 2 Q CB 2.584 31.389 28.738 0.112 0.000 1.272 2 Q HN 0.536 nan 8.270 nan 0.000 0.435 3 R N 0.551 121.234 120.500 0.305 0.000 2.637 3 R HA 0.511 4.851 4.340 -0.001 0.000 0.291 3 R C -0.693 175.779 176.300 0.286 0.000 0.963 3 R CA -0.524 55.727 56.100 0.250 0.000 0.901 3 R CB 1.760 32.195 30.300 0.226 0.000 1.160 3 R HN 0.377 nan 8.270 nan 0.000 0.457 4 T N 4.459 119.128 114.554 0.192 0.000 2.832 4 T HA 0.229 4.579 4.350 -0.001 0.000 0.296 4 T C -2.133 172.632 174.700 0.109 0.000 0.968 4 T CA -1.207 60.981 62.100 0.146 0.000 1.107 4 T CB 0.788 69.720 68.868 0.106 0.000 0.916 4 T HN 0.359 nan 8.240 nan 0.000 0.517 5 P HA 0.224 nan 4.420 nan 0.000 0.276 5 P C -0.447 176.874 177.300 0.034 0.000 1.235 5 P CA -0.548 62.578 63.100 0.043 0.000 0.772 5 P CB 0.874 32.395 31.700 -0.298 0.000 0.871 6 K N 3.071 123.516 120.400 0.075 0.000 2.154 6 K HA 0.531 4.851 4.320 -0.001 0.000 0.264 6 K C 0.122 176.745 176.600 0.037 0.000 1.008 6 K CA -0.561 55.759 56.287 0.055 0.000 0.937 6 K CB 0.695 33.234 32.500 0.065 0.000 1.002 6 K HN 0.467 nan 8.250 nan 0.000 0.469 7 I N 1.725 122.329 120.570 0.056 0.000 2.569 7 I HA 0.183 4.352 4.170 -0.001 0.000 0.290 7 I C -0.800 175.404 176.117 0.146 0.000 1.088 7 I CA -0.640 60.706 61.300 0.078 0.000 1.047 7 I CB 2.133 40.157 38.000 0.039 0.000 1.237 7 I HN 0.384 nan 8.210 nan 0.000 0.421 8 Q N 4.882 124.828 119.800 0.244 0.000 2.292 8 Q HA 0.541 4.880 4.340 -0.001 0.000 0.270 8 Q C -1.432 174.857 176.000 0.482 0.000 1.024 8 Q CA -0.643 55.363 55.803 0.338 0.000 0.768 8 Q CB 3.708 32.644 28.738 0.330 0.000 1.250 8 Q HN 0.486 nan 8.270 nan 0.000 0.447 9 V N 5.130 125.299 119.914 0.425 0.000 2.409 9 V HA 0.747 4.867 4.120 -0.001 0.000 0.291 9 V C -1.788 174.617 176.094 0.518 0.000 1.020 9 V CA -0.174 62.322 62.300 0.327 0.000 0.848 9 V CB 0.717 32.673 31.823 0.223 0.000 0.990 9 V HN 0.743 nan 8.190 nan 0.000 0.430 10 Y N 2.493 122.895 120.300 0.170 0.000 2.713 10 Y HA 0.802 5.352 4.550 -0.001 0.000 0.335 10 Y C -0.489 175.429 175.900 0.030 0.000 1.222 10 Y CA -0.850 57.401 58.100 0.251 0.000 1.061 10 Y CB 0.732 39.318 38.460 0.210 0.000 1.314 10 Y HN 0.647 nan 8.280 nan 0.000 0.453 11 S N 0.625 116.455 115.700 0.217 0.000 2.651 11 S HA 0.479 4.949 4.470 -0.001 0.000 0.291 11 S C 0.752 175.463 174.600 0.185 0.000 1.141 11 S CA -0.540 57.709 58.200 0.081 0.000 1.027 11 S CB 2.303 65.671 63.200 0.281 0.000 1.043 11 S HN 1.016 nan 8.310 nan 0.000 0.530 12 R N 0.641 121.207 120.500 0.110 0.000 2.070 12 R HA -0.052 4.287 4.340 -0.001 0.000 0.233 12 R C 0.199 176.458 176.300 -0.069 0.000 1.137 12 R CA 1.239 57.333 56.100 -0.012 0.000 0.945 12 R CB -0.227 30.011 30.300 -0.103 0.000 0.845 12 R HN 0.776 nan 8.270 nan 0.000 0.430 13 H N -0.307 118.861 119.070 0.164 0.000 2.567 13 H HA 0.323 4.879 4.556 -0.001 0.000 0.345 13 H C -2.255 173.172 175.328 0.166 0.000 1.169 13 H CA -2.548 53.581 56.048 0.135 0.000 1.227 13 H CB 1.320 31.144 29.762 0.105 0.000 1.607 13 H HN 0.073 nan 8.280 nan 0.000 0.534 14 P HA -0.037 nan 4.420 nan 0.000 0.262 14 P C -0.678 176.759 177.300 0.230 0.000 1.182 14 P CA 0.134 63.368 63.100 0.223 0.000 0.761 14 P CB 0.365 32.157 31.700 0.154 0.000 0.795 15 A N 4.022 127.014 122.820 0.287 0.000 2.438 15 A HA 0.194 4.513 4.320 -0.001 0.000 0.280 15 A C 0.417 178.098 177.584 0.163 0.000 1.160 15 A CA -0.057 52.156 52.037 0.293 0.000 0.821 15 A CB -0.467 18.886 19.000 0.587 0.000 1.101 15 A HN 0.584 nan 8.150 nan 0.000 0.515 16 E N 3.599 123.852 120.200 0.088 0.000 2.191 16 E HA 0.262 4.611 4.350 -0.001 0.000 0.263 16 E C -1.119 175.487 176.600 0.011 0.000 0.881 16 E CA -1.165 55.262 56.400 0.046 0.000 0.757 16 E CB 0.930 30.645 29.700 0.026 0.000 1.147 16 E HN 0.520 nan 8.360 nan 0.000 0.414 17 N N 1.872 120.586 118.700 0.024 0.000 2.357 17 N HA 0.038 4.778 4.740 -0.001 0.000 0.257 17 N C 1.145 176.644 175.510 -0.019 0.000 1.250 17 N CA 1.773 54.829 53.050 0.009 0.000 0.862 17 N CB 0.892 39.397 38.487 0.030 0.000 1.066 17 N HN 1.001 nan 8.380 nan 0.000 0.468 18 G N 1.432 110.207 108.800 -0.042 0.000 2.225 18 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 18 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 18 G C -0.122 174.735 174.900 -0.073 0.000 0.988 18 G CA 0.087 45.158 45.100 -0.048 0.000 0.625 18 G HN 0.558 nan 8.290 nan 0.000 0.527 19 K N 1.588 121.933 120.400 -0.093 0.000 2.185 19 K HA 0.555 4.875 4.320 -0.001 0.000 0.269 19 K C 0.758 177.261 176.600 -0.162 0.000 0.987 19 K CA 0.131 56.357 56.287 -0.102 0.000 0.865 19 K CB 1.747 34.202 32.500 -0.076 0.000 1.090 19 K HN 0.461 nan 8.250 nan 0.000 0.450 20 S N 2.576 118.192 115.700 -0.141 0.000 2.566 20 S HA 0.079 4.548 4.470 -0.001 0.000 0.280 20 S C 0.159 174.678 174.600 -0.135 0.000 1.343 20 S CA -0.203 57.894 58.200 -0.171 0.000 1.036 20 S CB 0.570 63.700 63.200 -0.116 0.000 0.866 20 S HN 0.748 nan 8.310 nan 0.000 0.526 21 N N -0.195 118.413 118.700 -0.153 0.000 3.449 21 N HA 0.514 5.254 4.740 -0.001 0.000 0.312 21 N C -2.208 173.385 175.510 0.140 0.000 1.582 21 N CA -0.711 52.393 53.050 0.089 0.000 0.850 21 N CB 0.841 39.333 38.487 0.009 0.000 1.822 21 N HN 0.619 nan 8.380 nan 0.000 0.577 22 F N 1.025 121.135 119.950 0.266 0.000 2.557 22 F HA 0.473 5.000 4.527 -0.001 0.000 0.316 22 F C -0.299 175.427 175.800 -0.124 0.000 1.141 22 F CA -0.679 57.393 58.000 0.120 0.000 0.922 22 F CB 1.586 40.604 39.000 0.029 0.000 1.194 22 F HN 0.232 nan 8.300 nan 0.000 0.443 23 L N 5.455 126.421 121.223 -0.428 0.000 2.276 23 L HA 0.508 4.848 4.340 -0.001 0.000 0.286 23 L C -0.778 175.826 176.870 -0.443 0.000 1.061 23 L CA -0.046 54.231 54.840 -0.939 0.000 0.807 23 L CB 0.184 41.282 42.059 -1.601 0.000 1.177 23 L HN 0.451 nan 8.230 nan 0.000 0.429 24 N N 3.618 122.011 118.700 -0.513 0.000 2.370 24 N HA 0.458 5.198 4.740 -0.001 0.000 0.303 24 N C -1.453 173.838 175.510 -0.366 0.000 1.103 24 N CA -0.362 52.423 53.050 -0.441 0.000 0.848 24 N CB 1.901 39.865 38.487 -0.871 0.000 1.235 24 N HN 0.618 nan 8.380 nan 0.000 0.496 25 c N 2.964 121.538 118.600 -0.044 0.000 2.478 25 c HA 0.394 4.963 4.570 -0.001 0.000 0.334 25 c C -1.262 173.018 174.090 0.317 0.000 1.106 25 c CA -0.743 55.650 56.329 0.106 0.000 1.363 25 c CB -1.228 41.313 42.510 0.052 0.000 1.941 25 c HN 0.681 nan 8.230 nan 0.000 0.436 26 Y N 6.718 127.180 120.300 0.271 0.000 2.353 26 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 26 Y C -0.049 176.021 175.900 0.283 0.000 0.972 26 Y CA -0.581 57.718 58.100 0.332 0.000 1.157 26 Y CB 1.220 39.928 38.460 0.413 0.000 1.157 26 Y HN 0.666 nan 8.280 nan 0.000 0.495 27 V N 3.484 123.369 119.914 -0.049 0.000 2.547 27 V HA 0.947 5.067 4.120 -0.001 0.000 0.299 27 V C -0.467 175.583 176.094 -0.073 0.000 1.040 27 V CA -0.284 61.983 62.300 -0.055 0.000 0.913 27 V CB 0.970 32.753 31.823 -0.067 0.000 0.992 27 V HN 0.853 nan 8.190 nan 0.000 0.449 28 S N 1.340 117.067 115.700 0.045 0.000 2.625 28 S HA 0.813 5.283 4.470 -0.001 0.000 0.271 28 S C 0.584 175.295 174.600 0.186 0.000 1.161 28 S CA -0.029 58.212 58.200 0.067 0.000 0.820 28 S CB 1.144 64.236 63.200 -0.181 0.000 1.137 28 S HN 2.637 nan 8.310 nan 0.000 0.470 29 G N 0.383 109.231 108.800 0.081 0.000 2.168 29 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.257 29 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.257 29 G C -0.207 174.780 174.900 0.145 0.000 0.997 29 G CA 0.739 45.891 45.100 0.087 0.000 0.708 29 G HN 1.630 nan 8.290 nan 0.000 0.520 30 F N -1.458 118.548 119.950 0.093 0.000 2.450 30 F HA 0.918 5.445 4.527 -0.001 0.000 0.328 30 F C 0.090 176.076 175.800 0.309 0.000 1.068 30 F CA -1.805 56.237 58.000 0.070 0.000 1.007 30 F CB 1.274 40.115 39.000 -0.265 0.000 1.251 30 F HN 0.194 nan 8.300 nan 0.000 0.492 31 H N 0.444 119.818 119.070 0.507 0.000 3.151 31 H HA 0.314 4.869 4.556 -0.001 0.000 0.333 31 H C -2.866 172.761 175.328 0.499 0.000 1.093 31 H CA -1.374 54.976 56.048 0.504 0.000 1.342 31 H CB 2.572 32.492 29.762 0.265 0.000 1.983 31 H HN 0.496 nan 8.280 nan 0.000 0.503 32 P HA 0.007 nan 4.420 nan 0.000 0.288 32 P C 0.465 177.894 177.300 0.214 0.000 1.291 32 P CA 0.063 63.303 63.100 0.233 0.000 0.766 32 P CB 0.757 32.547 31.700 0.151 0.000 1.242 33 S N -2.083 113.480 115.700 -0.229 0.000 2.436 33 S HA -0.060 4.410 4.470 -0.001 0.000 0.228 33 S C 0.337 174.929 174.600 -0.013 0.000 1.014 33 S CA 0.101 58.067 58.200 -0.390 0.000 0.950 33 S CB -1.338 61.161 63.200 -1.169 0.000 0.784 33 S HN 0.483 nan 8.310 nan 0.000 0.504 34 D N 1.679 122.072 120.400 -0.011 0.000 2.417 34 D HA 0.504 5.144 4.640 -0.001 0.000 0.250 34 D C -0.360 175.980 176.300 0.067 0.000 1.166 34 D CA -0.101 53.895 54.000 -0.006 0.000 0.881 34 D CB 0.475 41.253 40.800 -0.036 0.000 1.164 34 D HN 0.480 nan 8.370 nan 0.000 0.467 35 I N -0.491 120.061 120.570 -0.030 0.000 2.984 35 I HA 0.276 4.446 4.170 -0.001 0.000 0.303 35 I C -1.573 174.451 176.117 -0.155 0.000 1.381 35 I CA -0.843 60.386 61.300 -0.118 0.000 0.988 35 I CB 2.066 39.782 38.000 -0.473 0.000 1.307 35 I HN 0.283 nan 8.210 nan 0.000 0.460 36 E N 5.087 125.177 120.200 -0.184 0.000 2.199 36 E HA 0.613 4.963 4.350 -0.001 0.000 0.265 36 E C -1.608 174.811 176.600 -0.301 0.000 0.882 36 E CA -0.773 55.515 56.400 -0.187 0.000 0.759 36 E CB 2.819 32.448 29.700 -0.117 0.000 1.148 36 E HN 0.276 nan 8.360 nan 0.000 0.412 37 V N 3.096 122.743 119.914 -0.445 0.000 2.569 37 V HA 0.336 4.455 4.120 -0.001 0.000 0.301 37 V C -0.798 175.035 176.094 -0.435 0.000 1.044 37 V CA -0.890 61.041 62.300 -0.615 0.000 0.874 37 V CB 1.867 32.895 31.823 -1.326 0.000 1.002 37 V HN 0.666 nan 8.190 nan 0.000 0.424 38 D N 3.769 124.023 120.400 -0.244 0.000 2.457 38 D HA 0.650 5.290 4.640 -0.001 0.000 0.240 38 D C -0.806 175.442 176.300 -0.086 0.000 1.041 38 D CA -0.323 53.604 54.000 -0.122 0.000 0.861 38 D CB 2.988 43.742 40.800 -0.078 0.000 1.394 38 D HN 0.321 nan 8.370 nan 0.000 0.473 39 L N 1.859 123.058 121.223 -0.041 0.000 2.317 39 L HA 0.516 4.856 4.340 -0.001 0.000 0.281 39 L C -0.472 176.405 176.870 0.012 0.000 1.024 39 L CA -0.729 54.099 54.840 -0.020 0.000 0.810 39 L CB 1.345 43.382 42.059 -0.038 0.000 1.240 39 L HN 0.115 nan 8.230 nan 0.000 0.427 40 L N 3.465 124.711 121.223 0.038 0.000 2.346 40 L HA 0.553 4.893 4.340 -0.001 0.000 0.276 40 L C -0.384 176.494 176.870 0.013 0.000 1.006 40 L CA -0.677 54.177 54.840 0.023 0.000 0.817 40 L CB 2.081 44.142 42.059 0.003 0.000 1.272 40 L HN 0.502 nan 8.230 nan 0.000 0.421 41 K N 3.357 123.718 120.400 -0.066 0.000 2.367 41 K HA 0.266 4.585 4.320 -0.001 0.000 0.263 41 K C -0.379 176.086 176.600 -0.225 0.000 1.000 41 K CA -0.456 55.646 56.287 -0.309 0.000 0.891 41 K CB 0.552 32.938 32.500 -0.191 0.000 1.117 41 K HN 0.654 nan 8.250 nan 0.000 0.443 42 N N 3.442 121.992 118.700 -0.249 0.000 2.714 42 N HA -0.233 4.507 4.740 -0.001 0.000 0.252 42 N C 0.584 176.050 175.510 -0.073 0.000 1.014 42 N CA 1.461 54.432 53.050 -0.131 0.000 0.735 42 N CB -1.138 37.279 38.487 -0.115 0.000 0.924 42 N HN 1.118 nan 8.380 nan 0.000 0.540 43 G N -0.546 108.221 108.800 -0.056 0.000 2.320 43 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.242 43 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.242 43 G C -0.122 174.761 174.900 -0.027 0.000 1.033 43 G CA 0.659 45.740 45.100 -0.031 0.000 0.620 43 G HN 0.673 nan 8.290 nan 0.000 0.517 44 E N 0.986 121.166 120.200 -0.034 0.000 2.259 44 E HA 0.519 4.868 4.350 -0.001 0.000 0.281 44 E C 0.649 177.241 176.600 -0.014 0.000 1.027 44 E CA -0.886 55.501 56.400 -0.022 0.000 0.838 44 E CB 0.403 30.091 29.700 -0.020 0.000 1.066 44 E HN 0.328 nan 8.360 nan 0.000 0.401 45 R N 4.661 125.155 120.500 -0.009 0.000 2.458 45 R HA 0.078 4.418 4.340 -0.001 0.000 0.303 45 R C -0.210 176.093 176.300 0.004 0.000 1.013 45 R CA -0.041 56.056 56.100 -0.005 0.000 1.026 45 R CB 0.193 30.488 30.300 -0.008 0.000 0.948 45 R HN 0.571 nan 8.270 nan 0.000 0.417 46 I N 4.474 125.052 120.570 0.013 0.000 2.529 46 I HA -0.048 4.121 4.170 -0.001 0.000 0.284 46 I C 1.353 177.477 176.117 0.012 0.000 1.082 46 I CA 0.074 61.387 61.300 0.021 0.000 1.406 46 I CB 1.265 39.286 38.000 0.035 0.000 1.405 46 I HN 0.638 nan 8.210 nan 0.000 0.548 47 E N 3.597 123.803 120.200 0.010 0.000 2.190 47 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 47 E C 0.637 177.237 176.600 0.000 0.000 0.978 47 E CA 0.622 57.025 56.400 0.006 0.000 0.839 47 E CB 0.095 29.798 29.700 0.005 0.000 0.787 47 E HN 0.240 nan 8.360 nan 0.000 0.473 48 K N 1.877 122.274 120.400 -0.005 0.000 2.265 48 K HA 0.198 4.518 4.320 -0.001 0.000 0.242 48 K C -1.248 175.327 176.600 -0.041 0.000 1.137 48 K CA -0.360 55.915 56.287 -0.020 0.000 1.082 48 K CB -0.225 32.267 32.500 -0.014 0.000 1.731 48 K HN -0.255 nan 8.250 nan 0.000 0.392 49 V N 4.287 124.172 119.914 -0.048 0.000 2.448 49 V HA 0.419 4.539 4.120 -0.001 0.000 0.295 49 V C -0.100 175.890 176.094 -0.172 0.000 1.025 49 V CA -0.818 61.431 62.300 -0.084 0.000 0.859 49 V CB 1.572 33.408 31.823 0.021 0.000 0.988 49 V HN 0.618 nan 8.190 nan 0.000 0.431 50 E N 3.670 123.587 120.200 -0.471 0.000 2.281 50 E HA 0.755 5.104 4.350 -0.001 0.000 0.257 50 E C -1.275 174.851 176.600 -0.789 0.000 0.971 50 E CA -0.840 55.177 56.400 -0.638 0.000 0.839 50 E CB 2.455 31.740 29.700 -0.693 0.000 1.238 50 E HN 0.944 nan 8.360 nan 0.000 0.412 51 H N -2.540 116.176 119.070 -0.591 0.000 2.980 51 H HA 0.410 4.965 4.556 -0.001 0.000 0.367 51 H C -0.575 174.668 175.328 -0.140 0.000 1.206 51 H CA -0.927 54.780 56.048 -0.568 0.000 1.126 51 H CB 0.962 29.933 29.762 -1.319 0.000 1.838 51 H HN 0.517 nan 8.280 nan 0.000 0.552 52 S N 0.574 116.381 115.700 0.178 0.000 2.606 52 S HA 0.089 4.559 4.470 -0.001 0.000 0.257 52 S C -0.244 174.464 174.600 0.179 0.000 1.327 52 S CA -0.671 57.638 58.200 0.182 0.000 0.984 52 S CB 0.343 63.676 63.200 0.222 0.000 0.941 52 S HN 0.685 nan 8.310 nan 0.000 0.576 53 D N 0.885 121.353 120.400 0.114 0.000 2.351 53 D HA 0.196 4.836 4.640 -0.001 0.000 0.251 53 D C 0.097 176.445 176.300 0.080 0.000 1.137 53 D CA -0.331 53.726 54.000 0.094 0.000 0.879 53 D CB 0.635 41.465 40.800 0.050 0.000 1.181 53 D HN 0.493 nan 8.370 nan 0.000 0.448 54 L N 2.312 123.582 121.223 0.078 0.000 2.601 54 L HA 0.011 4.351 4.340 -0.001 0.000 0.277 54 L C 0.189 177.060 176.870 0.001 0.000 1.219 54 L CA 1.103 55.966 54.840 0.038 0.000 0.915 54 L CB 0.190 42.261 42.059 0.021 0.000 1.160 54 L HN 0.257 nan 8.230 nan 0.000 0.494 55 S N 3.634 119.231 115.700 -0.172 0.000 2.720 55 S HA 0.898 5.367 4.470 -0.001 0.000 0.287 55 S C -1.170 173.141 174.600 -0.481 0.000 1.168 55 S CA -0.403 57.562 58.200 -0.391 0.000 0.832 55 S CB 0.940 63.822 63.200 -0.529 0.000 1.166 55 S HN 0.571 nan 8.310 nan 0.000 0.493 56 F N -0.792 118.910 119.950 -0.415 0.000 2.662 56 F HA 0.809 5.336 4.527 -0.000 0.000 0.312 56 F C -0.179 175.639 175.800 0.031 0.000 1.113 56 F CA -0.939 56.887 58.000 -0.290 0.000 0.951 56 F CB 0.775 39.535 39.000 -0.399 0.000 1.344 56 F HN 0.390 nan 8.300 nan 0.000 0.462 57 S N 0.581 116.468 115.700 0.311 0.000 2.671 57 S HA 0.282 4.752 4.470 -0.001 0.000 0.272 57 S C 0.890 175.489 174.600 -0.002 0.000 1.174 57 S CA -0.652 57.650 58.200 0.169 0.000 1.004 57 S CB 1.053 64.328 63.200 0.125 0.000 1.077 57 S HN 0.673 nan 8.310 nan 0.000 0.553 58 K N 1.912 122.249 120.400 -0.105 0.000 2.032 58 K HA -0.112 4.208 4.320 -0.001 0.000 0.209 58 K C 1.446 177.798 176.600 -0.413 0.000 1.048 58 K CA 1.600 57.731 56.287 -0.259 0.000 0.927 58 K CB -0.334 32.063 32.500 -0.172 0.000 0.712 58 K HN 0.660 nan 8.250 nan 0.000 0.441 59 D N -1.339 118.938 120.400 -0.205 0.000 2.378 59 D HA -0.168 4.471 4.640 -0.001 0.000 0.227 59 D C -0.166 176.132 176.300 -0.003 0.000 1.012 59 D CA 0.245 54.169 54.000 -0.125 0.000 0.905 59 D CB -0.329 40.463 40.800 -0.012 0.000 0.895 59 D HN 0.476 nan 8.370 nan 0.000 0.532 60 W N 0.228 121.501 121.300 -0.045 0.000 1.619 60 W HA -0.270 4.390 4.660 -0.000 0.000 0.250 60 W C 0.402 176.706 176.519 -0.358 0.000 1.014 60 W CA 0.438 57.641 57.345 -0.237 0.000 0.427 60 W CB -2.443 26.828 29.460 -0.315 0.000 2.027 60 W HN 0.166 nan 8.180 nan 0.000 1.216 61 S N 0.664 116.357 115.700 -0.012 0.000 2.580 61 S HA 0.611 5.080 4.470 -0.001 0.000 0.274 61 S C -0.157 174.267 174.600 -0.294 0.000 1.329 61 S CA -0.667 57.469 58.200 -0.107 0.000 1.036 61 S CB 0.888 64.099 63.200 0.018 0.000 0.919 61 S HN 0.059 nan 8.310 nan 0.000 0.515 62 F N 1.362 121.084 119.950 -0.380 0.000 2.380 62 F HA 0.545 5.071 4.527 -0.001 0.000 0.325 62 F C 0.246 175.622 175.800 -0.706 0.000 1.136 62 F CA -0.534 57.069 58.000 -0.663 0.000 1.171 62 F CB 0.604 38.984 39.000 -1.033 0.000 1.230 62 F HN 0.755 nan 8.300 nan 0.000 0.554 63 Y N -0.504 119.721 120.300 -0.125 0.000 2.513 63 Y HA 0.817 5.367 4.550 -0.000 0.000 0.340 63 Y C -2.052 173.988 175.900 0.232 0.000 1.055 63 Y CA -1.937 56.176 58.100 0.021 0.000 1.020 63 Y CB 1.072 39.557 38.460 0.042 0.000 1.301 63 Y HN 0.501 nan 8.280 nan 0.000 0.453 64 L N 3.875 125.398 121.223 0.500 0.000 2.472 64 L HA 0.496 4.836 4.340 -0.001 0.000 0.260 64 L C -1.734 175.479 176.870 0.573 0.000 0.963 64 L CA -1.005 54.123 54.840 0.480 0.000 0.829 64 L CB 2.636 44.965 42.059 0.450 0.000 1.348 64 L HN 0.764 nan 8.230 nan 0.000 0.408 65 L N 2.703 124.235 121.223 0.515 0.000 2.280 65 L HA 0.535 4.875 4.340 -0.001 0.000 0.287 65 L C -1.330 175.774 176.870 0.391 0.000 1.023 65 L CA 0.088 55.250 54.840 0.538 0.000 0.819 65 L CB 0.800 43.109 42.059 0.417 0.000 1.212 65 L HN 0.267 nan 8.230 nan 0.000 0.420 66 Y N 5.378 125.861 120.300 0.306 0.000 2.361 66 Y HA 0.622 5.171 4.550 -0.001 0.000 0.332 66 Y C -0.534 175.479 175.900 0.188 0.000 1.101 66 Y CA -0.129 58.074 58.100 0.171 0.000 1.137 66 Y CB 1.406 39.907 38.460 0.069 0.000 1.207 66 Y HN 0.596 nan 8.280 nan 0.000 0.463 67 Y N -1.109 119.266 120.300 0.126 0.000 2.609 67 Y HA 0.780 5.330 4.550 -0.000 0.000 0.336 67 Y C -0.976 174.978 175.900 0.090 0.000 1.129 67 Y CA -1.301 56.839 58.100 0.066 0.000 1.040 67 Y CB 1.801 40.303 38.460 0.070 0.000 1.310 67 Y HN 0.514 nan 8.280 nan 0.000 0.460 68 T N 0.689 115.367 114.554 0.207 0.000 2.942 68 T HA 0.320 4.669 4.350 -0.001 0.000 0.327 68 T C -1.680 172.964 174.700 -0.094 0.000 1.360 68 T CA -0.702 61.427 62.100 0.049 0.000 1.055 68 T CB 1.529 70.356 68.868 -0.069 0.000 1.261 68 T HN 0.796 nan 8.240 nan 0.000 0.485 69 E N 2.166 122.191 120.200 -0.291 0.000 2.338 69 E HA 0.548 4.898 4.350 -0.001 0.000 0.272 69 E C -0.716 175.798 176.600 -0.143 0.000 1.029 69 E CA -0.229 55.816 56.400 -0.593 0.000 0.872 69 E CB 0.586 29.944 29.700 -0.570 0.000 1.015 69 E HN 0.421 nan 8.360 nan 0.000 0.417 70 F N -1.030 118.674 119.950 -0.411 0.000 2.693 70 F HA 0.452 4.979 4.527 -0.001 0.000 0.309 70 F C -1.388 174.272 175.800 -0.234 0.000 1.129 70 F CA -1.276 56.547 58.000 -0.295 0.000 0.948 70 F CB 1.081 39.826 39.000 -0.425 0.000 1.315 70 F HN 0.103 nan 8.300 nan 0.000 0.447 71 T N 4.654 118.922 114.554 -0.476 0.000 2.912 71 T HA 0.458 4.808 4.350 -0.001 0.000 0.326 71 T C -2.810 171.596 174.700 -0.490 0.000 1.080 71 T CA -1.103 60.701 62.100 -0.493 0.000 1.000 71 T CB 1.193 69.937 68.868 -0.207 0.000 1.008 71 T HN 0.479 nan 8.240 nan 0.000 0.473 72 P HA 0.237 nan 4.420 nan 0.000 0.269 72 P C -0.248 177.063 177.300 0.018 0.000 1.209 72 P CA -0.143 62.819 63.100 -0.230 0.000 0.776 72 P CB 0.693 32.324 31.700 -0.115 0.000 0.876 73 T N -2.629 112.027 114.554 0.170 0.000 2.901 73 T HA 0.231 4.580 4.350 -0.001 0.000 0.293 73 T C 0.982 175.771 174.700 0.149 0.000 1.084 73 T CA -0.719 61.454 62.100 0.122 0.000 1.008 73 T CB 1.951 70.883 68.868 0.106 0.000 1.170 73 T HN 0.445 nan 8.240 nan 0.000 0.509 74 E N 0.583 120.839 120.200 0.094 0.000 2.110 74 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 74 E C 1.876 178.526 176.600 0.084 0.000 0.988 74 E CA 1.250 57.697 56.400 0.078 0.000 0.804 74 E CB -0.017 29.711 29.700 0.046 0.000 0.745 74 E HN 0.692 nan 8.360 nan 0.000 0.458 75 K N 0.562 121.008 120.400 0.078 0.000 2.062 75 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 75 K C -0.057 176.587 176.600 0.074 0.000 1.051 75 K CA 0.931 57.256 56.287 0.062 0.000 0.941 75 K CB -0.021 32.504 32.500 0.042 0.000 0.719 75 K HN 0.028 nan 8.250 nan 0.000 0.440 76 D N 2.631 123.097 120.400 0.111 0.000 2.425 76 D HA 0.019 4.658 4.640 -0.001 0.000 0.247 76 D C -0.598 175.775 176.300 0.123 0.000 1.147 76 D CA 0.588 54.628 54.000 0.067 0.000 0.879 76 D CB 1.073 41.918 40.800 0.074 0.000 1.179 76 D HN 0.247 nan 8.370 nan 0.000 0.456 77 E N 1.398 121.577 120.200 -0.034 0.000 2.179 77 E HA 0.415 4.764 4.350 -0.001 0.000 0.275 77 E C -0.804 175.741 176.600 -0.092 0.000 0.945 77 E CA -0.630 55.813 56.400 0.071 0.000 0.792 77 E CB 1.350 31.071 29.700 0.035 0.000 1.125 77 E HN 0.343 nan 8.360 nan 0.000 0.397 78 Y N 0.517 120.991 120.300 0.290 0.000 2.570 78 Y HA 0.747 5.297 4.550 -0.000 0.000 0.345 78 Y C -0.008 175.997 175.900 0.176 0.000 1.014 78 Y CA -0.767 57.445 58.100 0.186 0.000 1.063 78 Y CB 2.330 40.850 38.460 0.101 0.000 1.272 78 Y HN 0.639 nan 8.280 nan 0.000 0.477 79 A N 0.256 123.216 122.820 0.234 0.000 2.599 79 A HA 0.670 4.990 4.320 -0.001 0.000 0.290 79 A C -1.982 175.650 177.584 0.080 0.000 1.101 79 A CA -0.732 51.399 52.037 0.157 0.000 0.674 79 A CB 1.129 20.191 19.000 0.104 0.000 1.277 79 A HN 0.829 nan 8.150 nan 0.000 0.419 80 c N 0.764 119.397 118.600 0.055 0.000 2.364 80 c HA 0.811 5.381 4.570 -0.001 0.000 0.324 80 c C -0.074 174.003 174.090 -0.021 0.000 1.234 80 c CA -0.451 55.877 56.329 -0.000 0.000 1.417 80 c CB 0.197 42.709 42.510 0.004 0.000 2.101 80 c HN 0.883 nan 8.230 nan 0.000 0.466 81 R N 4.776 125.242 120.500 -0.056 0.000 2.338 81 R HA 0.785 5.124 4.340 -0.001 0.000 0.317 81 R C -1.535 174.696 176.300 -0.114 0.000 0.968 81 R CA -0.303 55.759 56.100 -0.063 0.000 0.849 81 R CB 1.299 31.568 30.300 -0.051 0.000 1.128 81 R HN 0.659 nan 8.270 nan 0.000 0.448 82 V N 4.048 123.898 119.914 -0.107 0.000 2.656 82 V HA 0.410 4.530 4.120 -0.001 0.000 0.307 82 V C -0.636 175.393 176.094 -0.109 0.000 1.051 82 V CA -0.901 61.308 62.300 -0.152 0.000 0.893 82 V CB 2.035 33.754 31.823 -0.173 0.000 0.999 82 V HN 0.861 nan 8.190 nan 0.000 0.426 83 N N 1.678 120.309 118.700 -0.115 0.000 2.238 83 N HA 0.639 5.379 4.740 -0.001 0.000 0.302 83 N C -1.377 174.130 175.510 -0.005 0.000 1.072 83 N CA -0.598 52.419 53.050 -0.055 0.000 0.792 83 N CB 1.580 40.035 38.487 -0.053 0.000 1.425 83 N HN 0.909 nan 8.380 nan 0.000 0.478 84 H N 0.852 119.857 119.070 -0.108 0.000 3.003 84 H HA 0.115 4.670 4.556 -0.000 0.000 0.327 84 H C 0.555 175.859 175.328 -0.041 0.000 1.353 84 H CA -0.618 55.373 56.048 -0.095 0.000 1.142 84 H CB 1.122 30.809 29.762 -0.125 0.000 1.864 84 H HN 0.318 nan 8.280 nan 0.000 0.529 85 V N 0.250 119.870 119.914 -0.490 0.000 2.469 85 V HA -0.215 3.905 4.120 -0.001 0.000 0.251 85 V C 2.138 178.173 176.094 -0.098 0.000 1.064 85 V CA 2.346 64.489 62.300 -0.263 0.000 1.066 85 V CB -1.729 29.925 31.823 -0.282 0.000 0.667 85 V HN 0.825 nan 8.190 nan 0.000 0.461 86 T N -1.702 112.853 114.554 0.001 0.000 3.163 86 T HA 0.222 4.572 4.350 -0.001 0.000 0.260 86 T C 0.457 175.205 174.700 0.081 0.000 1.156 86 T CA 0.347 62.511 62.100 0.106 0.000 1.072 86 T CB -0.673 68.337 68.868 0.237 0.000 0.937 86 T HN 0.448 nan 8.240 nan 0.000 0.528 87 L N 1.240 122.499 121.223 0.060 0.000 2.313 87 L HA 0.443 4.782 4.340 -0.001 0.000 0.283 87 L C 1.102 177.980 176.870 0.012 0.000 1.013 87 L CA -0.848 54.014 54.840 0.037 0.000 0.816 87 L CB 1.934 44.014 42.059 0.035 0.000 1.236 87 L HN -0.003 nan 8.230 nan 0.000 0.419 88 S N 1.249 116.955 115.700 0.010 0.000 2.355 88 S HA -0.085 4.384 4.470 -0.001 0.000 0.222 88 S C 0.461 175.060 174.600 -0.002 0.000 1.031 88 S CA 1.053 59.255 58.200 0.002 0.000 0.993 88 S CB -0.035 63.168 63.200 0.005 0.000 0.859 88 S HN 0.615 nan 8.310 nan 0.000 0.453 89 Q N -0.244 119.555 119.800 -0.001 0.000 2.496 89 Q HA 0.502 4.842 4.340 -0.001 0.000 0.286 89 Q C -2.950 173.045 176.000 -0.008 0.000 1.103 89 Q CA -2.088 53.712 55.803 -0.006 0.000 0.813 89 Q CB 0.822 29.558 28.738 -0.004 0.000 1.444 89 Q HN -0.030 nan 8.270 nan 0.000 0.443 90 P HA 0.037 nan 4.420 nan 0.000 0.268 90 P C -1.236 176.054 177.300 -0.017 0.000 1.205 90 P CA -0.184 62.902 63.100 -0.023 0.000 0.771 90 P CB 0.500 32.183 31.700 -0.028 0.000 0.858 91 K N 4.030 124.417 120.400 -0.022 0.000 2.262 91 K HA 0.369 4.689 4.320 -0.001 0.000 0.282 91 K C -0.903 175.688 176.600 -0.014 0.000 1.066 91 K CA -0.022 56.257 56.287 -0.013 0.000 0.901 91 K CB -0.364 32.127 32.500 -0.015 0.000 1.089 91 K HN 0.334 nan 8.250 nan 0.000 0.476 92 I N 5.064 125.635 120.570 0.001 0.000 2.362 92 I HA 0.311 4.481 4.170 -0.001 0.000 0.289 92 I C -0.734 175.401 176.117 0.029 0.000 0.994 92 I CA -1.307 59.999 61.300 0.010 0.000 1.158 92 I CB 1.793 39.800 38.000 0.011 0.000 1.315 92 I HN 0.193 nan 8.210 nan 0.000 0.451 93 V N 6.721 126.662 119.914 0.044 0.000 2.448 93 V HA 0.332 4.451 4.120 -0.001 0.000 0.295 93 V C 0.061 176.219 176.094 0.106 0.000 1.025 93 V CA -0.897 61.446 62.300 0.072 0.000 0.859 93 V CB 1.823 33.695 31.823 0.081 0.000 0.988 93 V HN 0.651 nan 8.190 nan 0.000 0.431 94 K N 3.041 123.510 120.400 0.114 0.000 2.144 94 K HA 0.271 4.591 4.320 -0.001 0.000 0.270 94 K C -0.730 176.009 176.600 0.231 0.000 1.005 94 K CA -0.500 55.882 56.287 0.158 0.000 0.932 94 K CB 1.404 33.971 32.500 0.111 0.000 1.021 94 K HN 0.676 nan 8.250 nan 0.000 0.462 95 W N 3.916 125.278 121.300 0.103 0.000 2.311 95 W HA 0.084 4.744 4.660 -0.001 0.000 0.310 95 W C -0.634 175.959 176.519 0.125 0.000 1.274 95 W CA -0.167 57.248 57.345 0.118 0.000 1.215 95 W CB 0.477 30.014 29.460 0.128 0.000 1.227 95 W HN 0.423 nan 8.180 nan 0.000 0.523 96 D N 5.203 125.401 120.400 -0.337 0.000 2.408 96 D HA 0.231 4.871 4.640 -0.001 0.000 0.243 96 D C 1.050 176.938 176.300 -0.687 0.000 1.075 96 D CA -0.439 53.303 54.000 -0.429 0.000 0.832 96 D CB 1.259 41.970 40.800 -0.148 0.000 1.162 96 D HN 0.591 nan 8.370 nan 0.000 0.515 97 R N 1.950 121.937 120.500 -0.855 0.000 2.211 97 R HA -0.129 4.211 4.340 -0.001 0.000 0.240 97 R C 0.094 176.293 176.300 -0.167 0.000 1.144 97 R CA 1.285 57.041 56.100 -0.574 0.000 0.992 97 R CB 0.095 30.158 30.300 -0.395 0.000 0.869 97 R HN 0.395 nan 8.270 nan 0.000 0.462 98 D N -0.687 119.625 120.400 -0.146 0.000 2.395 98 D HA 0.152 4.792 4.640 -0.001 0.000 0.226 98 D C 0.116 176.410 176.300 -0.009 0.000 1.146 98 D CA 0.477 54.449 54.000 -0.048 0.000 0.830 98 D CB 0.336 41.108 40.800 -0.048 0.000 0.958 98 D HN 0.094 nan 8.370 nan 0.000 0.501 99 M N 0.000 119.611 119.600 0.019 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.338 55.300 0.064 0.000 0.988 99 M CB 0.000 32.631 32.600 0.051 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411