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 1ay9_1_B DATA FIRST_RESID 32 DATA SEQUENCE DYVEQRIDLN QLLIQHPSAT YFVKASGDSM IDGGISDGDL LIVDSAITAS DATA SEQUENCE HGDIVIAAVD GEFTVKKLQL RPTVQLIPMN SAYSPITISS EDTLDVFGVV DATA SEQUENCE IHVVKAMR 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.352 176.300 0.087 0.000 2.045 32 D CA 0.000 54.036 54.000 0.060 0.000 0.868 32 D CB 0.000 40.827 40.800 0.045 0.000 0.688 33 Y N 0.504 120.803 120.300 -0.003 0.000 2.359 33 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 33 Y C -0.182 175.716 175.900 -0.004 0.000 1.143 33 Y CA -0.187 57.911 58.100 -0.004 0.000 1.318 33 Y CB 1.094 39.551 38.460 -0.004 0.000 1.234 33 Y HN 0.516 nan 8.280 nan 0.000 0.522 34 V N 5.387 124.797 119.914 -0.839 0.000 2.409 34 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 34 V C -0.861 174.688 176.094 -0.908 0.000 1.020 34 V CA -1.033 60.868 62.300 -0.665 0.000 0.848 34 V CB 1.303 32.938 31.823 -0.314 0.000 0.990 34 V HN 0.725 nan 8.190 nan 0.000 0.430 35 E N 2.474 122.325 120.200 -0.581 0.000 2.366 35 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 35 E C 0.078 176.582 176.600 -0.159 0.000 1.015 35 E CA -0.080 56.139 56.400 -0.301 0.000 0.906 35 E CB 0.783 30.427 29.700 -0.094 0.000 0.979 35 E HN 1.074 nan 8.360 nan 0.000 0.443 36 Q N 2.475 122.226 119.800 -0.081 0.000 2.472 36 Q HA 0.293 4.633 4.340 -0.000 0.000 0.227 36 Q C 0.563 176.553 176.000 -0.016 0.000 1.156 36 Q CA -0.327 55.452 55.803 -0.040 0.000 0.924 36 Q CB 0.216 28.949 28.738 -0.009 0.000 1.354 36 Q HN 0.623 nan 8.270 nan 0.000 0.525 37 R N 1.957 122.442 120.500 -0.026 0.000 2.644 37 R HA 0.118 4.458 4.340 -0.000 0.000 0.265 37 R C 0.506 176.799 176.300 -0.012 0.000 0.985 37 R CA 0.583 56.672 56.100 -0.018 0.000 1.097 37 R CB -0.313 29.974 30.300 -0.022 0.000 0.931 37 R HN 0.895 nan 8.270 nan 0.000 0.419 38 I N 1.710 122.273 120.570 -0.012 0.000 2.692 38 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 38 I C -0.092 176.015 176.117 -0.018 0.000 1.159 38 I CA 0.532 61.824 61.300 -0.014 0.000 1.423 38 I CB 0.605 38.595 38.000 -0.017 0.000 1.380 38 I HN 0.717 nan 8.210 nan 0.000 0.580 39 D N 6.620 127.009 120.400 -0.019 0.000 2.402 39 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 39 D C 0.504 176.789 176.300 -0.025 0.000 1.294 39 D CA -0.431 53.557 54.000 -0.019 0.000 0.948 39 D CB 1.085 41.877 40.800 -0.014 0.000 1.202 39 D HN 0.519 nan 8.370 nan 0.000 0.561 40 L N 2.551 123.755 121.223 -0.031 0.000 2.201 40 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 40 L C 1.783 178.634 176.870 -0.032 0.000 1.105 40 L CA 0.598 55.413 54.840 -0.042 0.000 0.775 40 L CB -0.208 41.820 42.059 -0.051 0.000 0.913 40 L HN 0.423 nan 8.230 nan 0.000 0.440 41 N N -0.718 117.972 118.700 -0.017 0.000 2.142 41 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 41 N C 1.953 177.461 175.510 -0.004 0.000 1.023 41 N CA 1.072 54.120 53.050 -0.002 0.000 0.852 41 N CB -0.320 38.171 38.487 0.006 0.000 0.998 41 N HN 0.266 nan 8.380 nan 0.000 0.424 42 Q N 0.642 120.436 119.800 -0.009 0.000 2.119 42 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 42 Q C 2.239 178.230 176.000 -0.015 0.000 0.972 42 Q CA 0.555 56.351 55.803 -0.011 0.000 0.847 42 Q CB -0.560 28.172 28.738 -0.010 0.000 0.903 42 Q HN 0.367 nan 8.270 nan 0.000 0.433 43 L N -0.501 120.708 121.223 -0.023 0.000 2.044 43 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 43 L C 1.983 178.831 176.870 -0.037 0.000 1.075 43 L CA 1.820 56.639 54.840 -0.034 0.000 0.747 43 L CB -0.163 41.865 42.059 -0.052 0.000 0.903 43 L HN 0.267 nan 8.230 nan 0.000 0.435 44 L N -1.555 119.645 121.223 -0.039 0.000 2.357 44 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 44 L C 0.474 177.426 176.870 0.137 0.000 1.075 44 L CA -0.061 54.776 54.840 -0.004 0.000 0.830 44 L CB 0.188 42.177 42.059 -0.116 0.000 0.996 44 L HN -0.023 nan 8.230 nan 0.000 0.467 45 I N -0.201 120.405 120.570 0.059 0.000 2.359 45 I HA 0.110 4.279 4.170 -0.000 0.000 0.294 45 I C 0.517 176.621 176.117 -0.021 0.000 0.987 45 I CA -0.182 61.144 61.300 0.042 0.000 1.225 45 I CB 1.896 39.923 38.000 0.044 0.000 1.366 45 I HN 0.020 nan 8.210 nan 0.000 0.466 46 Q N 2.640 122.385 119.800 -0.092 0.000 2.287 46 Q HA 0.116 4.456 4.340 -0.000 0.000 0.201 46 Q C -0.215 175.572 176.000 -0.354 0.000 0.946 46 Q CA 1.083 56.720 55.803 -0.278 0.000 0.868 46 Q CB 0.305 28.768 28.738 -0.459 0.000 0.967 46 Q HN 0.589 nan 8.270 nan 0.000 0.516 47 H N 0.841 119.931 119.070 0.034 0.000 2.643 47 H HA 0.182 4.738 4.556 -0.000 0.000 0.259 47 H C -1.835 173.522 175.328 0.048 0.000 1.298 47 H CA -1.910 54.160 56.048 0.037 0.000 1.301 47 H CB 0.899 30.682 29.762 0.036 0.000 1.422 47 H HN 0.115 nan 8.280 nan 0.000 0.521 48 P HA -0.168 nan 4.420 nan 0.000 0.220 48 P C 0.923 178.288 177.300 0.108 0.000 1.148 48 P CA 1.044 64.201 63.100 0.096 0.000 0.803 48 P CB 0.441 32.179 31.700 0.064 0.000 0.782 49 S N -0.364 115.402 115.700 0.111 0.000 2.522 49 S HA 0.213 4.683 4.470 -0.000 0.000 0.227 49 S C 1.782 176.446 174.600 0.107 0.000 0.986 49 S CA 0.690 58.946 58.200 0.094 0.000 0.929 49 S CB -0.361 62.885 63.200 0.077 0.000 0.769 49 S HN 0.227 nan 8.310 nan 0.000 0.529 50 A N 0.799 123.703 122.820 0.140 0.000 2.605 50 A HA 0.507 4.827 4.320 -0.000 0.000 0.292 50 A C 0.237 177.954 177.584 0.222 0.000 1.055 50 A CA -0.412 51.721 52.037 0.160 0.000 0.969 50 A CB 0.400 19.466 19.000 0.111 0.000 1.236 50 A HN 0.240 nan 8.150 nan 0.000 0.534 51 T N 0.825 115.503 114.554 0.206 0.000 2.823 51 T HA 0.634 4.984 4.350 -0.000 0.000 0.279 51 T C -0.773 174.077 174.700 0.250 0.000 0.998 51 T CA -0.119 62.082 62.100 0.168 0.000 0.994 51 T CB 0.783 69.719 68.868 0.114 0.000 0.960 51 T HN 0.487 nan 8.240 nan 0.000 0.448 52 Y N 0.694 121.048 120.300 0.088 0.000 2.655 52 Y HA 0.813 5.363 4.550 -0.000 0.000 0.336 52 Y C -1.447 174.536 175.900 0.138 0.000 1.154 52 Y CA -2.532 55.618 58.100 0.083 0.000 1.055 52 Y CB 0.958 39.415 38.460 -0.005 0.000 1.295 52 Y HN 0.627 nan 8.280 nan 0.000 0.465 53 F N 0.281 120.294 119.950 0.104 0.000 2.495 53 F HA 0.878 5.405 4.527 -0.000 0.000 0.327 53 F C -1.893 173.943 175.800 0.060 0.000 1.103 53 F CA -1.387 56.615 58.000 0.004 0.000 0.949 53 F CB 1.623 40.630 39.000 0.011 0.000 1.142 53 F HN 0.418 nan 8.300 nan 0.000 0.457 54 V N 3.758 123.699 119.914 0.045 0.000 2.628 54 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 54 V C -0.537 175.609 176.094 0.086 0.000 1.045 54 V CA -1.115 61.163 62.300 -0.036 0.000 0.905 54 V CB 1.925 33.739 31.823 -0.016 0.000 0.997 54 V HN 0.856 nan 8.190 nan 0.000 0.436 55 K N 3.121 123.551 120.400 0.050 0.000 2.248 55 K HA 0.674 4.994 4.320 -0.000 0.000 0.281 55 K C 0.127 176.749 176.600 0.037 0.000 1.054 55 K CA -0.353 55.992 56.287 0.097 0.000 0.903 55 K CB 1.145 33.709 32.500 0.107 0.000 1.077 55 K HN 0.885 nan 8.250 nan 0.000 0.474 56 A N 2.949 125.792 122.820 0.038 0.000 2.498 56 A HA 0.159 4.479 4.320 -0.000 0.000 0.239 56 A C -0.322 177.267 177.584 0.008 0.000 1.068 56 A CA 0.131 52.177 52.037 0.014 0.000 0.766 56 A CB 0.532 19.538 19.000 0.009 0.000 1.003 56 A HN 0.641 nan 8.150 nan 0.000 0.497 57 S N 0.131 115.830 115.700 -0.002 0.000 2.500 57 S HA 0.722 5.191 4.470 -0.000 0.000 0.301 57 S C 0.471 175.065 174.600 -0.010 0.000 1.092 57 S CA 0.475 58.676 58.200 0.001 0.000 1.030 57 S CB 1.237 64.441 63.200 0.006 0.000 1.031 57 S HN 2.427 nan 8.310 nan 0.000 0.483 58 G N 3.157 111.959 108.800 0.002 0.000 2.749 58 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 58 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 58 G C -0.576 174.304 174.900 -0.034 0.000 1.364 58 G CA 0.372 45.474 45.100 0.003 0.000 0.888 58 G HN 0.882 nan 8.290 nan 0.000 0.566 59 D N -1.876 118.492 120.400 -0.053 0.000 2.696 59 D HA 0.380 5.020 4.640 -0.000 0.000 0.269 59 D C 1.631 177.768 176.300 -0.271 0.000 1.319 59 D CA 0.783 54.729 54.000 -0.090 0.000 0.826 59 D CB 0.424 41.224 40.800 0.001 0.000 1.086 59 D HN 0.768 nan 8.370 nan 0.000 0.481 60 S N -0.318 115.057 115.700 -0.542 0.000 2.547 60 S HA -0.069 4.400 4.470 -0.000 0.000 0.235 60 S C 1.171 175.535 174.600 -0.394 0.000 0.980 60 S CA 0.304 57.950 58.200 -0.925 0.000 0.941 60 S CB -0.184 62.471 63.200 -0.909 0.000 0.763 60 S HN 0.221 nan 8.310 nan 0.000 0.532 61 M N 1.146 120.614 119.600 -0.220 0.000 2.705 61 M HA 0.392 4.872 4.480 -0.000 0.000 0.387 61 M C 1.010 177.270 176.300 -0.067 0.000 1.204 61 M CA -0.166 55.065 55.300 -0.115 0.000 0.905 61 M CB -0.240 32.310 32.600 -0.085 0.000 1.394 61 M HN 0.420 nan 8.290 nan 0.000 0.515 62 I N -1.647 118.887 120.570 -0.060 0.000 2.315 62 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 62 I C 1.376 177.486 176.117 -0.011 0.000 1.117 62 I CA 1.353 62.638 61.300 -0.025 0.000 1.404 62 I CB -0.487 37.508 38.000 -0.008 0.000 1.071 62 I HN 0.029 nan 8.210 nan 0.000 0.419 63 D N 1.801 122.196 120.400 -0.008 0.000 2.263 63 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 63 D C 2.271 178.569 176.300 -0.003 0.000 0.971 63 D CA 1.486 55.486 54.000 0.001 0.000 0.867 63 D CB -0.269 40.535 40.800 0.007 0.000 0.929 63 D HN 0.576 nan 8.370 nan 0.000 0.492 64 G N -0.763 108.030 108.800 -0.011 0.000 2.813 64 G HA2 0.230 4.190 3.960 -0.000 0.000 0.209 64 G HA3 0.230 4.190 3.960 -0.000 0.000 0.209 64 G C 1.260 176.157 174.900 -0.005 0.000 1.150 64 G CA 0.562 45.656 45.100 -0.009 0.000 0.785 64 G HN 0.429 nan 8.290 nan 0.000 0.535 65 G N -0.349 108.448 108.800 -0.005 0.000 2.194 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 65 G C 0.304 175.202 174.900 -0.002 0.000 0.987 65 G CA 0.033 45.132 45.100 -0.001 0.000 0.635 65 G HN 0.437 nan 8.290 nan 0.000 0.520 66 I N 2.383 122.947 120.570 -0.009 0.000 2.325 66 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 66 I C 0.252 176.359 176.117 -0.016 0.000 1.019 66 I CA -0.232 61.062 61.300 -0.010 0.000 1.302 66 I CB 1.482 39.471 38.000 -0.017 0.000 1.401 66 I HN 0.085 nan 8.210 nan 0.000 0.485 67 S N 3.587 119.283 115.700 -0.008 0.000 2.638 67 S HA 0.235 4.705 4.470 -0.000 0.000 0.302 67 S C -0.772 173.826 174.600 -0.003 0.000 1.096 67 S CA -0.778 57.417 58.200 -0.007 0.000 0.953 67 S CB 1.759 64.959 63.200 -0.001 0.000 1.107 67 S HN 0.641 nan 8.310 nan 0.000 0.503 68 D N 0.195 120.595 120.400 -0.001 0.000 2.531 68 D HA 0.385 5.025 4.640 -0.000 0.000 0.239 68 D C 1.241 177.548 176.300 0.012 0.000 1.144 68 D CA 2.043 56.046 54.000 0.006 0.000 0.869 68 D CB -0.108 40.698 40.800 0.010 0.000 1.160 68 D HN 0.768 nan 8.370 nan 0.000 0.484 69 G N 3.323 112.133 108.800 0.017 0.000 2.254 69 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 69 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 69 G C 0.118 175.036 174.900 0.030 0.000 1.003 69 G CA 0.018 45.133 45.100 0.024 0.000 0.622 69 G HN 0.623 nan 8.290 nan 0.000 0.507 70 D N 0.953 121.367 120.400 0.024 0.000 2.419 70 D HA 0.422 5.062 4.640 -0.000 0.000 0.236 70 D C 1.081 177.411 176.300 0.050 0.000 1.165 70 D CA 0.234 54.248 54.000 0.024 0.000 0.882 70 D CB 0.570 41.380 40.800 0.016 0.000 1.201 70 D HN 0.388 nan 8.370 nan 0.000 0.443 71 L N 1.303 122.552 121.223 0.044 0.000 2.289 71 L HA 0.356 4.695 4.340 -0.000 0.000 0.285 71 L C -0.073 176.848 176.870 0.085 0.000 1.049 71 L CA -0.671 54.226 54.840 0.096 0.000 0.804 71 L CB 0.562 42.619 42.059 -0.004 0.000 1.195 71 L HN 0.071 nan 8.230 nan 0.000 0.428 72 L N 4.823 126.115 121.223 0.115 0.000 2.287 72 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 72 L C -0.245 176.660 176.870 0.058 0.000 1.022 72 L CA -0.432 54.442 54.840 0.057 0.000 0.814 72 L CB 1.863 43.935 42.059 0.022 0.000 1.217 72 L HN 0.496 nan 8.230 nan 0.000 0.420 73 I N 4.188 124.780 120.570 0.037 0.000 2.322 73 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 73 I C -0.277 175.778 176.117 -0.103 0.000 1.060 73 I CA -0.413 60.897 61.300 0.018 0.000 1.309 73 I CB 1.216 39.270 38.000 0.090 0.000 1.415 73 I HN 0.262 nan 8.210 nan 0.000 0.492 74 V N 5.212 124.966 119.914 -0.267 0.000 2.435 74 V HA 0.300 4.420 4.120 -0.000 0.000 0.290 74 V C -0.261 175.632 176.094 -0.335 0.000 1.030 74 V CA -0.602 61.453 62.300 -0.408 0.000 0.881 74 V CB 1.801 33.148 31.823 -0.793 0.000 0.983 74 V HN 0.577 nan 8.190 nan 0.000 0.445 75 D N 2.730 123.047 120.400 -0.139 0.000 2.381 75 D HA 0.316 4.956 4.640 -0.000 0.000 0.235 75 D C 0.884 177.209 176.300 0.041 0.000 1.068 75 D CA -0.265 53.735 54.000 -0.001 0.000 0.832 75 D CB 1.999 42.831 40.800 0.054 0.000 1.101 75 D HN 0.553 nan 8.370 nan 0.000 0.515 76 S N 1.934 117.704 115.700 0.118 0.000 2.556 76 S HA 0.185 4.655 4.470 -0.000 0.000 0.216 76 S C 1.449 176.077 174.600 0.047 0.000 0.970 76 S CA 0.054 58.338 58.200 0.139 0.000 0.912 76 S CB 0.510 63.872 63.200 0.271 0.000 0.790 76 S HN 0.377 nan 8.310 nan 0.000 0.504 77 A N 1.699 124.512 122.820 -0.012 0.000 2.251 77 A HA 0.500 4.820 4.320 -0.000 0.000 0.209 77 A C 0.818 178.292 177.584 -0.184 0.000 1.187 77 A CA -0.317 51.622 52.037 -0.164 0.000 0.823 77 A CB -0.531 18.230 19.000 -0.400 0.000 0.846 77 A HN 0.779 nan 8.150 nan 0.000 0.486 78 I N -3.139 117.393 120.570 -0.063 0.000 2.474 78 I HA 0.526 4.696 4.170 -0.000 0.000 0.294 78 I C -0.737 175.372 176.117 -0.013 0.000 1.005 78 I CA -0.615 60.669 61.300 -0.025 0.000 1.113 78 I CB 1.911 39.932 38.000 0.034 0.000 1.289 78 I HN -0.185 nan 8.210 nan 0.000 0.436 79 T N 4.833 119.379 114.554 -0.014 0.000 2.832 79 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 79 T C 0.530 175.229 174.700 -0.002 0.000 0.968 79 T CA -0.270 61.823 62.100 -0.011 0.000 1.107 79 T CB 1.081 69.940 68.868 -0.015 0.000 0.916 79 T HN 0.806 nan 8.240 nan 0.000 0.517 80 A N 3.736 126.554 122.820 -0.003 0.000 2.540 80 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 80 A C 0.582 178.173 177.584 0.011 0.000 1.061 80 A CA -0.141 51.897 52.037 0.002 0.000 0.758 80 A CB 0.070 19.068 19.000 -0.004 0.000 0.991 80 A HN 0.748 nan 8.150 nan 0.000 0.502 81 S N 0.010 115.722 115.700 0.021 0.000 2.671 81 S HA 0.390 4.860 4.470 -0.000 0.000 0.299 81 S C -0.319 174.323 174.600 0.070 0.000 1.116 81 S CA -0.600 57.629 58.200 0.048 0.000 0.912 81 S CB 0.764 63.994 63.200 0.050 0.000 1.130 81 S HN 0.833 nan 8.310 nan 0.000 0.501 82 H N 0.438 119.507 119.070 -0.002 0.000 3.070 82 H HA 0.203 4.759 4.556 -0.000 0.000 0.313 82 H C 1.276 176.604 175.328 0.000 0.000 0.997 82 H CA 2.206 58.254 56.048 -0.000 0.000 1.438 82 H CB -0.030 29.732 29.762 -0.000 0.000 1.455 82 H HN 1.000 nan 8.280 nan 0.000 0.575 83 G N 4.736 113.455 108.800 -0.135 0.000 2.258 83 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.233 83 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.233 83 G C 0.076 174.962 174.900 -0.023 0.000 1.006 83 G CA 0.220 45.302 45.100 -0.029 0.000 0.620 83 G HN 0.645 nan 8.290 nan 0.000 0.511 84 D N 0.665 121.055 120.400 -0.016 0.000 2.399 84 D HA 0.470 5.110 4.640 -0.000 0.000 0.241 84 D C 0.912 177.198 176.300 -0.024 0.000 1.133 84 D CA 0.091 54.082 54.000 -0.014 0.000 0.890 84 D CB 0.772 41.568 40.800 -0.006 0.000 1.201 84 D HN 0.349 nan 8.370 nan 0.000 0.432 85 I N 2.147 122.705 120.570 -0.020 0.000 2.325 85 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 85 I C 0.228 176.342 176.117 -0.005 0.000 1.019 85 I CA -0.639 60.651 61.300 -0.017 0.000 1.302 85 I CB 0.850 38.839 38.000 -0.018 0.000 1.401 85 I HN 0.079 nan 8.210 nan 0.000 0.485 86 V N 5.329 125.250 119.914 0.011 0.000 3.046 86 V HA 0.577 4.697 4.120 -0.000 0.000 0.316 86 V C -0.429 175.714 176.094 0.081 0.000 1.104 86 V CA -0.917 61.408 62.300 0.041 0.000 1.006 86 V CB 2.470 34.320 31.823 0.045 0.000 1.058 86 V HN 0.362 nan 8.190 nan 0.000 0.440 87 I N 2.490 123.144 120.570 0.140 0.000 2.312 87 I HA 0.801 4.971 4.170 -0.000 0.000 0.290 87 I C 0.408 176.739 176.117 0.357 0.000 1.008 87 I CA -0.053 61.380 61.300 0.222 0.000 1.226 87 I CB 0.477 38.628 38.000 0.252 0.000 1.371 87 I HN 1.080 nan 8.210 nan 0.000 0.468 88 A N 5.247 128.271 122.820 0.340 0.000 2.527 88 A HA 0.954 5.274 4.320 -0.000 0.000 0.293 88 A C -0.972 176.808 177.584 0.328 0.000 1.117 88 A CA -0.672 51.582 52.037 0.362 0.000 0.723 88 A CB 1.949 21.044 19.000 0.158 0.000 1.313 88 A HN 0.733 nan 8.150 nan 0.000 0.411 89 A N 0.532 123.514 122.820 0.270 0.000 2.311 89 A HA 0.626 4.946 4.320 -0.000 0.000 0.306 89 A C -1.044 176.527 177.584 -0.020 0.000 1.189 89 A CA -0.397 51.626 52.037 -0.024 0.000 0.791 89 A CB 0.790 19.663 19.000 -0.213 0.000 1.172 89 A HN 1.233 nan 8.150 nan 0.000 0.481 90 V N 3.198 123.089 119.914 -0.038 0.000 2.328 90 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 90 V C -0.420 175.648 176.094 -0.042 0.000 1.021 90 V CA -0.395 61.890 62.300 -0.025 0.000 0.838 90 V CB 0.666 32.487 31.823 -0.002 0.000 0.999 90 V HN 0.969 nan 8.190 nan 0.000 0.447 91 D N 4.356 124.731 120.400 -0.043 0.000 2.723 91 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 91 D C 1.321 177.584 176.300 -0.063 0.000 1.138 91 D CA 1.652 55.627 54.000 -0.041 0.000 0.676 91 D CB -1.215 39.570 40.800 -0.025 0.000 1.069 91 D HN 1.378 nan 8.370 nan 0.000 0.430 92 G N -0.403 108.333 108.800 -0.105 0.000 2.184 92 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 92 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 92 G C -0.019 174.756 174.900 -0.209 0.000 0.975 92 G CA 0.577 45.583 45.100 -0.156 0.000 0.642 92 G HN 0.507 nan 8.290 nan 0.000 0.536 93 E N -0.305 119.789 120.200 -0.177 0.000 2.165 93 E HA 0.578 4.928 4.350 -0.000 0.000 0.266 93 E C -0.339 176.191 176.600 -0.117 0.000 0.889 93 E CA -0.921 55.414 56.400 -0.108 0.000 0.756 93 E CB 1.052 30.740 29.700 -0.020 0.000 1.131 93 E HN 0.161 nan 8.360 nan 0.000 0.411 94 F N 1.658 121.603 119.950 -0.008 0.000 2.444 94 F HA 0.285 4.812 4.527 -0.000 0.000 0.331 94 F C 0.993 176.798 175.800 0.009 0.000 1.167 94 F CA 0.322 58.315 58.000 -0.011 0.000 1.262 94 F CB 1.064 40.018 39.000 -0.077 0.000 1.196 94 F HN 0.320 nan 8.300 nan 0.000 0.583 95 T N -1.617 113.077 114.554 0.234 0.000 2.827 95 T HA 0.522 4.872 4.350 -0.000 0.000 0.328 95 T C -1.514 173.253 174.700 0.112 0.000 1.598 95 T CA -0.990 61.187 62.100 0.129 0.000 1.043 95 T CB 1.055 69.973 68.868 0.083 0.000 1.447 95 T HN 0.286 nan 8.240 nan 0.000 0.491 96 V N 2.524 122.472 119.914 0.057 0.000 2.357 96 V HA 0.684 4.804 4.120 -0.000 0.000 0.284 96 V C -0.272 175.828 176.094 0.010 0.000 1.018 96 V CA -0.528 61.795 62.300 0.039 0.000 0.841 96 V CB 0.996 32.828 31.823 0.016 0.000 0.991 96 V HN 0.782 nan 8.190 nan 0.000 0.437 97 K N 2.900 123.309 120.400 0.015 0.000 2.469 97 K HA 0.537 4.857 4.320 -0.000 0.000 0.268 97 K C -1.012 175.581 176.600 -0.012 0.000 1.027 97 K CA -1.175 55.108 56.287 -0.006 0.000 0.893 97 K CB 2.788 35.290 32.500 0.002 0.000 1.460 97 K HN 0.489 nan 8.250 nan 0.000 0.449 98 K N 1.557 121.940 120.400 -0.028 0.000 2.211 98 K HA 0.269 4.588 4.320 -0.000 0.000 0.275 98 K C -0.627 175.933 176.600 -0.065 0.000 1.024 98 K CA -0.600 55.660 56.287 -0.045 0.000 0.887 98 K CB 0.613 33.083 32.500 -0.050 0.000 1.084 98 K HN 0.393 nan 8.250 nan 0.000 0.463 99 L N 3.854 125.031 121.223 -0.077 0.000 2.360 99 L HA 0.258 4.598 4.340 -0.000 0.000 0.276 99 L C -0.918 175.826 176.870 -0.211 0.000 1.121 99 L CA 0.467 55.249 54.840 -0.097 0.000 0.845 99 L CB 1.036 43.058 42.059 -0.061 0.000 1.143 99 L HN 0.665 nan 8.230 nan 0.000 0.452 100 Q N 3.476 123.159 119.800 -0.196 0.000 2.325 100 Q HA 0.448 4.788 4.340 -0.000 0.000 0.270 100 Q C -0.193 175.742 176.000 -0.109 0.000 1.020 100 Q CA -0.093 55.522 55.803 -0.314 0.000 0.785 100 Q CB 1.633 30.261 28.738 -0.184 0.000 1.259 100 Q HN 0.815 nan 8.270 nan 0.000 0.452 101 L N 1.835 123.069 121.223 0.020 0.000 2.575 101 L HA 0.405 4.745 4.340 -0.000 0.000 0.228 101 L C 0.185 177.155 176.870 0.167 0.000 1.075 101 L CA 0.291 55.203 54.840 0.120 0.000 0.867 101 L CB 0.405 42.548 42.059 0.140 0.000 1.097 101 L HN 0.353 nan 8.230 nan 0.000 0.485 102 R N 0.286 120.970 120.500 0.307 0.000 2.621 102 R HA 0.288 4.628 4.340 -0.000 0.000 0.292 102 R C -1.838 174.572 176.300 0.184 0.000 0.969 102 R CA -1.555 54.651 56.100 0.175 0.000 0.887 102 R CB 1.492 31.827 30.300 0.059 0.000 1.180 102 R HN -0.253 nan 8.270 nan 0.000 0.450 103 P HA -0.074 nan 4.420 nan 0.000 0.225 103 P C -0.112 177.215 177.300 0.045 0.000 1.156 103 P CA 0.980 64.112 63.100 0.053 0.000 0.787 103 P CB 0.433 32.155 31.700 0.037 0.000 0.802 104 T N -3.010 111.572 114.554 0.047 0.000 2.903 104 T HA 0.436 4.786 4.350 -0.000 0.000 0.299 104 T C -0.340 174.377 174.700 0.028 0.000 1.093 104 T CA -0.842 61.277 62.100 0.031 0.000 1.002 104 T CB 1.786 70.667 68.868 0.020 0.000 1.127 104 T HN -0.257 nan 8.240 nan 0.000 0.488 105 V N 2.658 122.582 119.914 0.018 0.000 2.479 105 V HA 0.299 4.418 4.120 -0.000 0.000 0.281 105 V C 0.180 176.273 176.094 -0.002 0.000 1.031 105 V CA 0.303 62.607 62.300 0.007 0.000 1.038 105 V CB -0.070 31.755 31.823 0.003 0.000 0.981 105 V HN 0.843 nan 8.190 nan 0.000 0.478 106 Q N 4.103 123.894 119.800 -0.014 0.000 2.462 106 Q HA 0.585 4.925 4.340 -0.000 0.000 0.285 106 Q C -1.508 174.477 176.000 -0.024 0.000 1.035 106 Q CA -0.913 54.882 55.803 -0.013 0.000 0.799 106 Q CB 3.086 31.818 28.738 -0.010 0.000 1.452 106 Q HN 0.536 nan 8.270 nan 0.000 0.404 107 L N 3.374 124.591 121.223 -0.011 0.000 2.318 107 L HA 0.555 4.895 4.340 -0.000 0.000 0.277 107 L C -0.509 176.359 176.870 -0.004 0.000 1.008 107 L CA -0.617 54.218 54.840 -0.009 0.000 0.846 107 L CB 0.857 42.920 42.059 0.007 0.000 1.220 107 L HN 0.551 nan 8.230 nan 0.000 0.423 108 I N 2.396 122.956 120.570 -0.016 0.000 2.441 108 I HA 0.676 4.846 4.170 -0.000 0.000 0.295 108 I C -2.451 173.661 176.117 -0.009 0.000 0.994 108 I CA -2.120 59.177 61.300 -0.005 0.000 1.144 108 I CB 2.075 40.068 38.000 -0.012 0.000 1.314 108 I HN 0.255 nan 8.210 nan 0.000 0.445 109 P HA 0.307 nan 4.420 nan 0.000 0.289 109 P C -0.876 176.412 177.300 -0.020 0.000 1.299 109 P CA -0.512 62.570 63.100 -0.029 0.000 0.766 109 P CB 1.093 32.780 31.700 -0.021 0.000 1.226 110 M N 0.451 120.026 119.600 -0.043 0.000 3.053 110 M HA 0.288 4.768 4.480 -0.000 0.000 0.293 110 M C -0.409 175.882 176.300 -0.016 0.000 1.470 110 M CA -0.033 55.255 55.300 -0.020 0.000 0.582 110 M CB 0.083 32.669 32.600 -0.025 0.000 1.435 110 M HN 0.264 nan 8.290 nan 0.000 0.451 111 N N 0.162 118.877 118.700 0.025 0.000 2.648 111 N HA 0.114 4.854 4.740 -0.000 0.000 0.272 111 N C 0.370 175.967 175.510 0.144 0.000 1.118 111 N CA 0.057 53.158 53.050 0.084 0.000 0.973 111 N CB 1.464 40.006 38.487 0.090 0.000 1.565 111 N HN 0.301 nan 8.380 nan 0.000 0.542 112 S N 1.646 117.408 115.700 0.103 0.000 2.465 112 S HA -0.117 4.353 4.470 -0.000 0.000 0.241 112 S C 1.579 176.231 174.600 0.088 0.000 1.000 112 S CA 1.084 59.333 58.200 0.081 0.000 0.964 112 S CB -0.053 63.178 63.200 0.052 0.000 0.763 112 S HN 0.581 nan 8.310 nan 0.000 0.512 113 A N -0.397 122.501 122.820 0.130 0.000 2.123 113 A HA 0.367 4.687 4.320 -0.000 0.000 0.214 113 A C 0.301 177.853 177.584 -0.055 0.000 1.152 113 A CA 0.056 52.114 52.037 0.036 0.000 0.728 113 A CB -0.266 18.739 19.000 0.008 0.000 0.814 113 A HN 0.518 nan 8.150 nan 0.000 0.464 114 Y N -0.314 119.990 120.300 0.007 0.000 2.419 114 Y HA 0.557 5.107 4.550 -0.000 0.000 0.328 114 Y C 0.583 176.487 175.900 0.006 0.000 1.162 114 Y CA -0.846 57.259 58.100 0.007 0.000 1.174 114 Y CB 1.450 39.916 38.460 0.009 0.000 1.228 114 Y HN -0.013 nan 8.280 nan 0.000 0.473 115 S N 2.648 118.430 115.700 0.137 0.000 2.549 115 S HA 0.537 5.007 4.470 -0.000 0.000 0.297 115 S C -2.532 172.118 174.600 0.082 0.000 1.115 115 S CA -1.367 56.882 58.200 0.081 0.000 1.059 115 S CB 1.298 64.519 63.200 0.036 0.000 1.046 115 S HN 0.367 nan 8.310 nan 0.000 0.506 116 P HA 0.236 nan 4.420 nan 0.000 0.269 116 P C -0.990 176.331 177.300 0.034 0.000 1.217 116 P CA -0.045 63.079 63.100 0.039 0.000 0.783 116 P CB 0.337 32.052 31.700 0.026 0.000 0.898 117 I N 1.033 121.618 120.570 0.026 0.000 2.382 117 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 117 I C 0.092 176.216 176.117 0.012 0.000 1.002 117 I CA -0.435 60.879 61.300 0.022 0.000 1.135 117 I CB 1.646 39.661 38.000 0.025 0.000 1.288 117 I HN 0.204 nan 8.210 nan 0.000 0.448 118 T N 6.324 120.884 114.554 0.011 0.000 2.889 118 T HA 0.433 4.783 4.350 -0.000 0.000 0.291 118 T C 0.122 174.824 174.700 0.004 0.000 0.995 118 T CA -0.333 61.771 62.100 0.007 0.000 1.092 118 T CB 1.375 70.247 68.868 0.007 0.000 0.954 118 T HN 0.197 nan 8.240 nan 0.000 0.506 119 I N 3.163 123.734 120.570 0.001 0.000 2.412 119 I HA 0.286 4.455 4.170 -0.000 0.000 0.279 119 I C 0.709 176.825 176.117 -0.002 0.000 1.063 119 I CA -0.295 61.004 61.300 -0.002 0.000 1.193 119 I CB -0.068 37.929 38.000 -0.005 0.000 1.370 119 I HN 0.549 nan 8.210 nan 0.000 0.479 120 S N 2.643 118.342 115.700 -0.001 0.000 2.671 120 S HA 0.268 4.738 4.470 -0.000 0.000 0.272 120 S C 1.495 176.092 174.600 -0.004 0.000 1.174 120 S CA -0.452 57.748 58.200 -0.002 0.000 1.004 120 S CB 1.121 64.321 63.200 -0.000 0.000 1.077 120 S HN 0.619 nan 8.310 nan 0.000 0.553 121 S N 1.031 116.729 115.700 -0.004 0.000 2.447 121 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 121 S C 1.215 175.811 174.600 -0.007 0.000 1.006 121 S CA 1.028 59.224 58.200 -0.006 0.000 0.957 121 S CB -0.347 62.850 63.200 -0.005 0.000 0.773 121 S HN 0.628 nan 8.310 nan 0.000 0.507 122 E N 1.381 121.578 120.200 -0.006 0.000 2.481 122 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 122 E C -0.061 176.534 176.600 -0.008 0.000 1.047 122 E CA 0.321 56.717 56.400 -0.006 0.000 0.867 122 E CB -0.000 29.697 29.700 -0.005 0.000 0.858 122 E HN 0.501 nan 8.360 nan 0.000 0.513 123 D N 0.788 121.183 120.400 -0.008 0.000 2.268 123 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 123 D C -0.212 176.079 176.300 -0.015 0.000 1.008 123 D CA -0.274 53.719 54.000 -0.011 0.000 0.939 123 D CB 1.871 42.667 40.800 -0.008 0.000 1.170 123 D HN -0.024 nan 8.370 nan 0.000 0.468 124 T N -0.744 113.798 114.554 -0.019 0.000 2.786 124 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 124 T C -0.408 174.275 174.700 -0.028 0.000 0.992 124 T CA -0.862 61.223 62.100 -0.025 0.000 0.954 124 T CB 1.285 70.136 68.868 -0.028 0.000 0.934 124 T HN 0.108 nan 8.240 nan 0.000 0.440 125 L N 2.046 123.249 121.223 -0.033 0.000 2.322 125 L HA 0.749 5.089 4.340 -0.000 0.000 0.279 125 L C -0.882 175.947 176.870 -0.068 0.000 1.036 125 L CA -0.045 54.774 54.840 -0.035 0.000 0.807 125 L CB 1.353 43.395 42.059 -0.029 0.000 1.226 125 L HN 0.760 nan 8.230 nan 0.000 0.433 126 D N 3.351 123.703 120.400 -0.081 0.000 2.478 126 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 126 D C -1.441 174.679 176.300 -0.300 0.000 1.364 126 D CA -0.124 53.739 54.000 -0.228 0.000 0.987 126 D CB 2.202 42.876 40.800 -0.210 0.000 1.328 126 D HN 0.267 nan 8.370 nan 0.000 0.584 127 V N 4.343 124.068 119.914 -0.316 0.000 2.432 127 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 127 V C 0.718 176.599 176.094 -0.356 0.000 1.043 127 V CA -0.175 62.016 62.300 -0.182 0.000 0.925 127 V CB 0.969 32.745 31.823 -0.079 0.000 0.985 127 V HN 0.436 nan 8.190 nan 0.000 0.466 128 F N 2.599 122.622 119.950 0.122 0.000 2.695 128 F HA 0.592 5.118 4.527 -0.000 0.000 0.303 128 F C 1.245 177.163 175.800 0.196 0.000 1.091 128 F CA 0.406 58.507 58.000 0.167 0.000 1.300 128 F CB 0.526 39.670 39.000 0.240 0.000 1.071 128 F HN 0.697 nan 8.300 nan 0.000 0.578 129 G N -0.279 108.659 108.800 0.229 0.000 2.352 129 G HA2 0.307 4.267 3.960 -0.000 0.000 0.305 129 G HA3 0.307 4.267 3.960 -0.000 0.000 0.305 129 G C -1.947 172.991 174.900 0.063 0.000 1.537 129 G CA -1.135 44.051 45.100 0.143 0.000 0.959 129 G HN -0.177 nan 8.290 nan 0.000 0.668 130 V N 0.598 120.519 119.914 0.011 0.000 2.439 130 V HA 0.503 4.623 4.120 -0.000 0.000 0.282 130 V C 0.801 176.861 176.094 -0.058 0.000 1.039 130 V CA -0.727 61.564 62.300 -0.015 0.000 0.913 130 V CB 1.588 33.403 31.823 -0.014 0.000 0.983 130 V HN 0.727 nan 8.190 nan 0.000 0.460 131 V N 6.510 126.390 119.914 -0.057 0.000 2.470 131 V HA 0.141 4.261 4.120 -0.000 0.000 0.276 131 V C 1.124 177.150 176.094 -0.113 0.000 1.040 131 V CA 0.356 62.608 62.300 -0.080 0.000 1.008 131 V CB 0.842 32.636 31.823 -0.048 0.000 0.990 131 V HN 0.870 nan 8.190 nan 0.000 0.477 132 I N 1.481 121.939 120.570 -0.187 0.000 3.339 132 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 132 I C 0.642 176.406 176.117 -0.589 0.000 1.201 132 I CA 0.334 61.409 61.300 -0.375 0.000 1.434 132 I CB 0.160 37.887 38.000 -0.456 0.000 1.152 132 I HN 0.585 nan 8.210 nan 0.000 0.443 133 H N -0.044 119.016 119.070 -0.018 0.000 2.961 133 H HA 0.694 5.250 4.556 -0.000 0.000 0.371 133 H C -1.348 173.970 175.328 -0.016 0.000 1.190 133 H CA -0.877 55.161 56.048 -0.016 0.000 1.138 133 H CB 2.612 32.362 29.762 -0.019 0.000 1.816 133 H HN -0.168 nan 8.280 nan 0.000 0.551 134 V N 2.558 122.550 119.914 0.130 0.000 2.444 134 V HA 0.264 4.384 4.120 -0.000 0.000 0.294 134 V C -0.586 175.533 176.094 0.040 0.000 1.022 134 V CA -0.785 61.551 62.300 0.061 0.000 0.850 134 V CB 1.697 33.542 31.823 0.036 0.000 0.992 134 V HN 0.465 nan 8.190 nan 0.000 0.426 135 V N 5.892 125.817 119.914 0.018 0.000 2.318 135 V HA 0.368 4.488 4.120 -0.000 0.000 0.271 135 V C 0.217 176.301 176.094 -0.016 0.000 1.030 135 V CA -0.779 61.512 62.300 -0.015 0.000 0.844 135 V CB 1.011 32.807 31.823 -0.045 0.000 1.015 135 V HN 0.808 nan 8.190 nan 0.000 0.460 136 K N 3.759 124.151 120.400 -0.015 0.000 2.156 136 K HA 0.788 5.108 4.320 -0.000 0.000 0.271 136 K C -0.075 176.513 176.600 -0.020 0.000 0.995 136 K CA -0.353 55.927 56.287 -0.012 0.000 0.890 136 K CB 2.094 34.590 32.500 -0.007 0.000 1.073 136 K HN 0.663 nan 8.250 nan 0.000 0.454 137 A N 3.336 126.145 122.820 -0.018 0.000 2.306 137 A HA 0.407 4.727 4.320 -0.000 0.000 0.314 137 A C 0.511 178.086 177.584 -0.015 0.000 1.164 137 A CA -0.635 51.389 52.037 -0.021 0.000 0.822 137 A CB 0.439 19.426 19.000 -0.021 0.000 1.130 137 A HN 0.805 nan 8.150 nan 0.000 0.496 138 M N 1.302 120.892 119.600 -0.016 0.000 2.306 138 M HA 0.239 4.719 4.480 -0.000 0.000 0.292 138 M C 1.004 177.297 176.300 -0.011 0.000 1.018 138 M CA 0.853 56.145 55.300 -0.012 0.000 1.007 138 M CB -0.837 31.755 32.600 -0.013 0.000 1.510 138 M HN 1.215 nan 8.290 nan 0.000 0.537 139 R N 0.000 120.492 120.500 -0.013 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535