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 2r7z_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.452 176.600 -0.247 0.000 0.988 72 K CA 0.000 56.155 56.287 -0.220 0.000 0.838 72 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 73 A N 1.006 123.545 122.820 -0.468 0.000 2.435 73 A HA 0.108 4.428 4.320 -0.000 0.000 0.686 73 A C -1.222 176.295 177.584 -0.112 0.000 0.138 73 A CA -0.534 51.320 52.037 -0.305 0.000 0.025 73 A CB -1.007 18.005 19.000 0.019 0.000 3.973 73 A HN 0.252 nan 8.150 nan 0.000 0.548 74 I N 3.601 124.192 120.570 0.036 0.000 2.474 74 I HA 0.485 4.655 4.170 -0.000 0.000 0.294 74 I C -1.639 174.497 176.117 0.031 0.000 1.005 74 I CA -2.146 59.170 61.300 0.027 0.000 1.113 74 I CB 2.106 40.138 38.000 0.054 0.000 1.289 74 I HN 0.705 nan 8.210 nan 0.000 0.436 75 P HA 0.015 nan 4.420 nan 0.000 0.268 75 P C -0.002 177.255 177.300 -0.071 0.000 1.208 75 P CA -0.227 62.855 63.100 -0.030 0.000 0.777 75 P CB 1.077 32.758 31.700 -0.031 0.000 0.875 76 K N 0.394 120.732 120.400 -0.102 0.000 2.280 76 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 76 K C 0.941 177.433 176.600 -0.179 0.000 1.047 76 K CA 1.001 57.179 56.287 -0.182 0.000 0.942 76 K CB -0.078 32.322 32.500 -0.166 0.000 0.739 76 K HN 0.503 nan 8.250 nan 0.000 0.457 77 D N -0.844 119.490 120.400 -0.110 0.000 2.466 77 D HA 0.068 4.708 4.640 -0.000 0.000 0.262 77 D C -0.026 176.236 176.300 -0.063 0.000 1.177 77 D CA 0.101 54.050 54.000 -0.084 0.000 1.035 77 D CB 0.960 41.725 40.800 -0.057 0.000 1.105 77 D HN 0.128 nan 8.370 nan 0.000 0.551 78 Q N -1.485 118.293 119.800 -0.037 0.000 2.264 78 Q HA -0.300 4.039 4.340 -0.000 0.000 0.207 78 Q C -0.121 175.879 176.000 -0.000 0.000 0.702 78 Q CA 1.114 56.908 55.803 -0.013 0.000 1.411 78 Q CB -0.806 27.925 28.738 -0.012 0.000 1.717 78 Q HN 0.364 nan 8.270 nan 0.000 0.683 79 R N -0.684 119.799 120.500 -0.030 0.000 2.758 79 R HA 0.127 4.467 4.340 -0.000 0.000 0.263 79 R C 0.913 177.276 176.300 0.105 0.000 1.010 79 R CA 1.188 57.287 56.100 -0.002 0.000 1.114 79 R CB 0.334 30.522 30.300 -0.187 0.000 0.985 79 R HN 0.303 nan 8.270 nan 0.000 0.439 80 A N 1.452 124.398 122.820 0.209 0.000 2.141 80 A HA 0.134 4.454 4.320 -0.000 0.000 0.196 80 A C 0.425 178.156 177.584 0.244 0.000 1.502 80 A CA 0.250 52.405 52.037 0.197 0.000 1.075 80 A CB -0.266 18.808 19.000 0.124 0.000 1.217 80 A HN 0.778 nan 8.150 nan 0.000 0.477 81 T N -0.107 114.642 114.554 0.324 0.000 2.625 81 T HA 0.234 4.584 4.350 -0.000 0.000 0.357 81 T C 0.534 175.267 174.700 0.055 0.000 1.053 81 T CA 0.464 62.647 62.100 0.139 0.000 1.037 81 T CB -0.401 68.455 68.868 -0.019 0.000 1.123 81 T HN 0.168 nan 8.240 nan 0.000 0.520 82 T N 2.946 117.422 114.554 -0.130 0.000 2.870 82 T HA 0.215 4.565 4.350 -0.000 0.000 0.300 82 T C -1.482 173.098 174.700 -0.201 0.000 0.989 82 T CA -0.840 61.217 62.100 -0.070 0.000 1.139 82 T CB 0.804 69.644 68.868 -0.046 0.000 0.920 82 T HN 0.430 nan 8.240 nan 0.000 0.537 83 P HA 0.013 nan 4.420 nan 0.000 0.226 83 P C -0.356 176.852 177.300 -0.154 0.000 1.153 83 P CA 0.850 64.003 63.100 0.088 0.000 0.777 83 P CB 0.124 31.891 31.700 0.112 0.000 0.794 84 Y N -1.598 118.646 120.300 -0.095 0.000 2.432 84 Y HA 0.406 4.956 4.550 -0.000 0.000 0.322 84 Y C 1.007 176.825 175.900 -0.137 0.000 1.246 84 Y CA -1.273 56.781 58.100 -0.076 0.000 1.268 84 Y CB 0.234 38.669 38.460 -0.043 0.000 1.276 84 Y HN -0.256 nan 8.280 nan 0.000 0.499 85 M N 1.988 121.633 119.600 0.074 0.000 2.216 85 M HA 0.247 4.727 4.480 -0.000 0.000 0.356 85 M C -0.093 176.232 176.300 0.041 0.000 1.205 85 M CA -0.513 54.793 55.300 0.009 0.000 1.122 85 M CB 0.695 33.307 32.600 0.020 0.000 1.571 85 M HN 0.872 nan 8.290 nan 0.000 0.464 86 T N 1.646 116.214 114.554 0.024 0.000 2.913 86 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 86 T C 0.999 175.768 174.700 0.115 0.000 1.029 86 T CA -0.544 61.610 62.100 0.090 0.000 1.104 86 T CB 0.854 69.791 68.868 0.115 0.000 0.964 86 T HN 0.886 nan 8.240 nan 0.000 0.532 87 K N 1.442 121.906 120.400 0.108 0.000 2.160 87 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 87 K C 1.291 177.842 176.600 -0.082 0.000 1.047 87 K CA 1.654 57.921 56.287 -0.034 0.000 0.930 87 K CB -0.722 31.685 32.500 -0.155 0.000 0.720 87 K HN 0.708 nan 8.250 nan 0.000 0.450 88 Y N 2.101 122.395 120.300 -0.010 0.000 2.293 88 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 88 Y C 2.160 178.057 175.900 -0.005 0.000 1.137 88 Y CA 1.009 59.105 58.100 -0.007 0.000 1.202 88 Y CB -0.250 38.206 38.460 -0.007 0.000 0.990 88 Y HN 0.189 nan 8.280 nan 0.000 0.537 89 E N 0.311 120.607 120.200 0.159 0.000 2.006 89 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 89 E C 2.240 178.870 176.600 0.050 0.000 0.993 89 E CA 1.222 57.671 56.400 0.082 0.000 0.808 89 E CB -0.274 29.453 29.700 0.045 0.000 0.764 89 E HN 0.365 nan 8.360 nan 0.000 0.449 90 R N 1.657 122.178 120.500 0.034 0.000 2.133 90 R HA -0.248 4.092 4.340 -0.000 0.000 0.245 90 R C 2.197 178.500 176.300 0.004 0.000 1.137 90 R CA 2.175 58.284 56.100 0.015 0.000 0.947 90 R CB -0.747 29.556 30.300 0.005 0.000 0.865 90 R HN 0.152 nan 8.270 nan 0.000 0.437 91 A N 0.667 123.479 122.820 -0.013 0.000 1.865 91 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 91 A C 2.409 179.993 177.584 0.000 0.000 1.191 91 A CA 1.861 53.881 52.037 -0.028 0.000 0.623 91 A CB -0.779 18.176 19.000 -0.075 0.000 0.826 91 A HN 0.547 nan 8.150 nan 0.000 0.444 92 R N -0.373 120.142 120.500 0.026 0.000 2.092 92 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 92 R C 1.940 178.256 176.300 0.027 0.000 1.119 92 R CA 1.504 57.624 56.100 0.033 0.000 0.970 92 R CB -0.385 29.948 30.300 0.056 0.000 0.864 92 R HN 0.575 nan 8.270 nan 0.000 0.440 93 I N 0.687 121.274 120.570 0.029 0.000 2.226 93 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 93 I C 2.146 178.274 176.117 0.018 0.000 1.100 93 I CA 1.084 62.401 61.300 0.027 0.000 1.374 93 I CB -0.211 37.808 38.000 0.032 0.000 1.057 93 I HN 0.208 nan 8.210 nan 0.000 0.413 94 L N 0.511 121.740 121.223 0.011 0.000 2.093 94 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 94 L C 2.663 179.532 176.870 -0.002 0.000 1.085 94 L CA 1.474 56.315 54.840 0.002 0.000 0.755 94 L CB -0.960 41.097 42.059 -0.003 0.000 0.904 94 L HN 0.314 nan 8.230 nan 0.000 0.435 95 G N -0.796 108.004 108.800 0.000 0.000 2.484 95 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 95 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 95 G C 1.498 176.399 174.900 0.001 0.000 1.219 95 G CA 1.253 46.352 45.100 -0.001 0.000 0.791 95 G HN 0.247 nan 8.290 nan 0.000 0.550 96 T N 0.759 115.318 114.554 0.008 0.000 2.570 96 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 96 T C 2.420 177.120 174.700 0.001 0.000 1.071 96 T CA 1.852 63.958 62.100 0.009 0.000 1.172 96 T CB -0.243 68.636 68.868 0.019 0.000 0.864 96 T HN 0.221 nan 8.240 nan 0.000 0.421 97 R N 1.474 121.975 120.500 0.001 0.000 2.133 97 R HA -0.063 4.277 4.340 -0.000 0.000 0.247 97 R C 2.313 178.594 176.300 -0.033 0.000 1.151 97 R CA 1.820 57.912 56.100 -0.013 0.000 0.971 97 R CB -1.020 29.276 30.300 -0.007 0.000 0.866 97 R HN 0.439 nan 8.270 nan 0.000 0.447 98 A N 0.387 123.192 122.820 -0.024 0.000 1.873 98 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 98 A C 2.004 179.572 177.584 -0.028 0.000 1.186 98 A CA 1.294 53.314 52.037 -0.029 0.000 0.616 98 A CB -0.778 18.210 19.000 -0.020 0.000 0.823 98 A HN 0.332 nan 8.150 nan 0.000 0.442 99 L N 0.432 121.644 121.223 -0.019 0.000 1.990 99 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 99 L C 2.487 179.344 176.870 -0.022 0.000 1.072 99 L CA 2.626 57.456 54.840 -0.015 0.000 0.755 99 L CB -1.611 40.443 42.059 -0.007 0.000 0.889 99 L HN 0.587 nan 8.230 nan 0.000 0.432 100 Q N -0.605 119.180 119.800 -0.025 0.000 2.061 100 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 100 Q C 2.231 178.198 176.000 -0.055 0.000 0.984 100 Q CA 1.969 57.753 55.803 -0.033 0.000 0.846 100 Q CB -0.222 28.498 28.738 -0.030 0.000 0.902 100 Q HN 0.553 nan 8.270 nan 0.000 0.421 101 I N 1.156 121.682 120.570 -0.074 0.000 2.264 101 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 101 I C 2.531 178.610 176.117 -0.063 0.000 1.111 101 I CA 1.365 62.609 61.300 -0.093 0.000 1.382 101 I CB -0.410 37.530 38.000 -0.100 0.000 1.060 101 I HN 0.217 nan 8.210 nan 0.000 0.418 102 S N 0.133 115.806 115.700 -0.045 0.000 2.561 102 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 102 S C 1.722 176.306 174.600 -0.027 0.000 0.977 102 S CA 0.396 58.577 58.200 -0.032 0.000 0.926 102 S CB -0.025 63.160 63.200 -0.025 0.000 0.769 102 S HN 0.325 nan 8.310 nan 0.000 0.533 103 M N 1.171 120.754 119.600 -0.028 0.000 2.428 103 M HA 0.293 4.773 4.480 -0.000 0.000 0.239 103 M C 0.071 176.358 176.300 -0.022 0.000 1.121 103 M CA 0.204 55.492 55.300 -0.021 0.000 1.019 103 M CB -0.693 31.898 32.600 -0.016 0.000 1.485 103 M HN 0.345 nan 8.290 nan 0.000 0.484 104 N N -0.319 118.362 118.700 -0.032 0.000 2.994 104 N HA -0.094 4.646 4.740 -0.000 0.000 0.246 104 N C 0.029 175.517 175.510 -0.037 0.000 1.061 104 N CA 0.708 53.740 53.050 -0.031 0.000 0.845 104 N CB -1.114 37.362 38.487 -0.018 0.000 1.119 104 N HN 0.429 nan 8.380 nan 0.000 0.551 105 A N 0.767 123.555 122.820 -0.054 0.000 2.346 105 A HA 0.519 4.839 4.320 -0.000 0.000 0.255 105 A C -1.904 175.614 177.584 -0.109 0.000 1.113 105 A CA -0.302 51.696 52.037 -0.065 0.000 0.798 105 A CB -0.127 18.824 19.000 -0.083 0.000 1.073 105 A HN 0.020 nan 8.150 nan 0.000 0.502 106 P HA 0.431 nan 4.420 nan 0.000 0.282 106 P C -1.193 175.790 177.300 -0.529 0.000 1.249 106 P CA -0.305 62.702 63.100 -0.155 0.000 0.806 106 P CB 1.118 32.880 31.700 0.102 0.000 0.984 107 V N 3.513 123.207 119.914 -0.366 0.000 2.398 107 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 107 V C 0.382 176.335 176.094 -0.236 0.000 1.026 107 V CA -0.167 61.872 62.300 -0.436 0.000 0.868 107 V CB 0.670 32.378 31.823 -0.193 0.000 0.982 107 V HN 0.511 nan 8.190 nan 0.000 0.443 108 F N 3.292 123.243 119.950 0.002 0.000 2.660 108 F HA 0.425 4.952 4.527 -0.000 0.000 0.297 108 F C 0.314 176.115 175.800 0.001 0.000 1.132 108 F CA -0.291 57.710 58.000 0.001 0.000 1.372 108 F CB 0.417 39.418 39.000 0.002 0.000 1.003 108 F HN 0.281 nan 8.300 nan 0.000 0.524 109 V N -1.489 118.491 119.914 0.108 0.000 3.206 109 V HA 0.181 4.301 4.120 -0.000 0.000 0.305 109 V C -0.790 175.327 176.094 0.039 0.000 1.257 109 V CA -1.301 61.041 62.300 0.070 0.000 1.057 109 V CB 2.440 34.291 31.823 0.046 0.000 1.075 109 V HN -0.136 nan 8.190 nan 0.000 0.443 110 D N 2.337 122.756 120.400 0.031 0.000 2.336 110 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 110 D C -0.608 175.697 176.300 0.009 0.000 1.213 110 D CA -0.197 53.815 54.000 0.019 0.000 0.870 110 D CB 1.489 42.300 40.800 0.018 0.000 1.076 110 D HN 0.190 nan 8.370 nan 0.000 0.483 111 L N 2.525 123.749 121.223 0.002 0.000 2.485 111 L HA 0.032 4.372 4.340 -0.000 0.000 0.279 111 L C 1.574 178.444 176.870 -0.001 0.000 1.124 111 L CA 0.302 55.139 54.840 -0.005 0.000 0.888 111 L CB -0.215 41.837 42.059 -0.012 0.000 1.217 111 L HN 0.349 nan 8.230 nan 0.000 0.464 112 E N 2.689 122.889 120.200 0.000 0.000 2.381 112 E HA 0.071 4.421 4.350 -0.000 0.000 0.198 112 E C 1.278 177.877 176.600 -0.001 0.000 1.204 112 E CA 0.638 57.038 56.400 0.001 0.000 0.998 112 E CB -0.304 29.398 29.700 0.002 0.000 1.080 112 E HN 0.955 nan 8.360 nan 0.000 0.481 113 G N 0.248 109.046 108.800 -0.003 0.000 2.201 113 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.212 113 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.212 113 G C 0.037 174.933 174.900 -0.007 0.000 0.994 113 G CA -0.273 44.825 45.100 -0.004 0.000 0.644 113 G HN 0.278 nan 8.290 nan 0.000 0.508 114 E N 0.643 120.838 120.200 -0.008 0.000 2.492 114 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 114 E C 1.472 178.064 176.600 -0.014 0.000 1.047 114 E CA 1.383 57.777 56.400 -0.011 0.000 0.968 114 E CB 0.745 30.437 29.700 -0.012 0.000 0.960 114 E HN 0.771 nan 8.360 nan 0.000 0.452 115 T N -2.742 111.804 114.554 -0.014 0.000 3.186 115 T HA 0.023 4.373 4.350 -0.000 0.000 0.292 115 T C -0.036 174.653 174.700 -0.018 0.000 0.915 115 T CA -0.470 61.621 62.100 -0.016 0.000 0.902 115 T CB 0.378 69.238 68.868 -0.012 0.000 1.192 115 T HN 0.278 nan 8.240 nan 0.000 0.563 116 D N 2.767 123.156 120.400 -0.018 0.000 2.233 116 D HA 0.290 4.930 4.640 -0.000 0.000 0.240 116 D C -1.491 174.795 176.300 -0.023 0.000 1.074 116 D CA -2.167 51.822 54.000 -0.018 0.000 0.838 116 D CB 2.851 43.642 40.800 -0.015 0.000 1.124 116 D HN -0.035 nan 8.370 nan 0.000 0.475 117 P HA -0.185 nan 4.420 nan 0.000 0.213 117 P C 1.666 178.948 177.300 -0.030 0.000 1.170 117 P CA 0.507 63.588 63.100 -0.033 0.000 0.898 117 P CB 0.246 31.927 31.700 -0.032 0.000 0.787 118 L N -0.691 120.518 121.223 -0.023 0.000 2.551 118 L HA -0.024 4.316 4.340 -0.000 0.000 0.230 118 L C 2.410 179.269 176.870 -0.018 0.000 1.163 118 L CA 1.506 56.334 54.840 -0.020 0.000 0.826 118 L CB -1.282 40.767 42.059 -0.016 0.000 0.943 118 L HN -0.199 nan 8.230 nan 0.000 0.452 119 R N -0.984 119.505 120.500 -0.019 0.000 2.128 119 R HA 0.202 4.542 4.340 -0.000 0.000 0.211 119 R C 2.125 178.414 176.300 -0.017 0.000 1.067 119 R CA 0.901 56.992 56.100 -0.015 0.000 1.010 119 R CB -0.136 30.155 30.300 -0.015 0.000 0.922 119 R HN 0.421 nan 8.270 nan 0.000 0.457 120 I N 0.302 120.857 120.570 -0.025 0.000 2.286 120 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 120 I C 2.231 178.329 176.117 -0.031 0.000 1.104 120 I CA 1.173 62.455 61.300 -0.032 0.000 1.397 120 I CB -0.357 37.614 38.000 -0.049 0.000 1.072 120 I HN 0.238 nan 8.210 nan 0.000 0.417 121 A N 0.875 123.676 122.820 -0.031 0.000 1.908 121 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 121 A C 2.397 179.976 177.584 -0.009 0.000 1.181 121 A CA 1.518 53.541 52.037 -0.024 0.000 0.627 121 A CB -0.538 18.450 19.000 -0.021 0.000 0.818 121 A HN 0.303 nan 8.150 nan 0.000 0.445 122 M N -0.872 118.723 119.600 -0.009 0.000 2.149 122 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 122 M C 2.275 178.577 176.300 0.002 0.000 1.064 122 M CA 2.098 57.396 55.300 -0.003 0.000 1.102 122 M CB -0.512 32.085 32.600 -0.006 0.000 1.369 122 M HN 0.586 nan 8.290 nan 0.000 0.408 123 K N 0.733 121.133 120.400 -0.000 0.000 1.991 123 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 123 K C 1.667 178.277 176.600 0.016 0.000 1.045 123 K CA 1.275 57.565 56.287 0.006 0.000 0.937 123 K CB -0.043 32.459 32.500 0.003 0.000 0.720 123 K HN 0.251 nan 8.250 nan 0.000 0.438 124 E N 0.604 120.813 120.200 0.014 0.000 2.169 124 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 124 E C 2.009 178.635 176.600 0.045 0.000 1.016 124 E CA 1.500 57.922 56.400 0.037 0.000 0.817 124 E CB -0.190 29.523 29.700 0.022 0.000 0.736 124 E HN 0.304 nan 8.360 nan 0.000 0.462 125 L N 0.023 121.263 121.223 0.030 0.000 2.240 125 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 125 L C 2.115 179.001 176.870 0.027 0.000 1.106 125 L CA 1.242 56.100 54.840 0.030 0.000 0.793 125 L CB -0.026 42.046 42.059 0.022 0.000 0.927 125 L HN -0.004 nan 8.230 nan 0.000 0.446 126 A N -0.829 122.005 122.820 0.023 0.000 2.067 126 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 126 A C 1.853 179.450 177.584 0.023 0.000 1.156 126 A CA 1.144 53.194 52.037 0.020 0.000 0.683 126 A CB -0.310 18.700 19.000 0.015 0.000 0.808 126 A HN 0.604 nan 8.150 nan 0.000 0.455 127 E N -0.505 119.712 120.200 0.029 0.000 2.465 127 E HA 0.128 4.478 4.350 -0.000 0.000 0.195 127 E C -0.410 176.211 176.600 0.035 0.000 1.028 127 E CA -0.341 56.077 56.400 0.030 0.000 0.899 127 E CB 0.068 29.790 29.700 0.036 0.000 1.032 127 E HN 0.445 nan 8.360 nan 0.000 0.468 128 K N 1.238 121.660 120.400 0.037 0.000 3.003 128 K HA -0.222 4.098 4.320 -0.000 0.000 0.257 128 K C -0.052 176.578 176.600 0.050 0.000 0.958 128 K CA 0.620 56.931 56.287 0.039 0.000 0.707 128 K CB -0.782 31.734 32.500 0.027 0.000 1.279 128 K HN 0.097 nan 8.250 nan 0.000 0.479 129 K N 0.689 121.133 120.400 0.074 0.000 2.827 129 K HA 0.211 4.531 4.320 -0.000 0.000 0.222 129 K C -0.029 176.689 176.600 0.196 0.000 1.114 129 K CA 0.083 56.435 56.287 0.108 0.000 1.206 129 K CB 0.198 32.777 32.500 0.131 0.000 1.035 129 K HN 0.234 nan 8.250 nan 0.000 0.464 130 I N 2.866 123.523 120.570 0.145 0.000 2.330 130 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 130 I C -1.481 174.718 176.117 0.137 0.000 1.001 130 I CA -2.216 59.191 61.300 0.177 0.000 1.193 130 I CB 1.689 39.753 38.000 0.107 0.000 1.345 130 I HN -0.074 nan 8.210 nan 0.000 0.461 131 P HA 0.046 nan 4.420 nan 0.000 0.269 131 P C -0.120 177.226 177.300 0.077 0.000 1.376 131 P CA 0.566 63.719 63.100 0.089 0.000 0.775 131 P CB 0.069 31.840 31.700 0.119 0.000 1.345 132 L N -0.373 120.897 121.223 0.078 0.000 2.375 132 L HA 0.506 4.846 4.340 -0.000 0.000 0.268 132 L C 0.204 177.103 176.870 0.048 0.000 1.058 132 L CA -1.117 53.759 54.840 0.060 0.000 0.803 132 L CB 1.914 44.010 42.059 0.061 0.000 1.212 132 L HN -0.310 nan 8.230 nan 0.000 0.451 133 V N 2.643 122.580 119.914 0.038 0.000 2.623 133 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 133 V C -0.141 175.974 176.094 0.035 0.000 1.054 133 V CA -0.375 61.947 62.300 0.037 0.000 0.882 133 V CB 2.246 34.072 31.823 0.005 0.000 1.002 133 V HN 0.492 nan 8.190 nan 0.000 0.424 134 I N 4.645 125.255 120.570 0.066 0.000 2.325 134 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 134 I C 0.483 176.629 176.117 0.047 0.000 1.019 134 I CA -0.259 61.075 61.300 0.057 0.000 1.302 134 I CB 0.993 39.023 38.000 0.050 0.000 1.401 134 I HN 0.558 nan 8.210 nan 0.000 0.485 135 R N 7.258 127.751 120.500 -0.012 0.000 2.233 135 R HA 0.343 4.683 4.340 -0.000 0.000 0.334 135 R C -0.607 175.667 176.300 -0.043 0.000 1.037 135 R CA -0.584 55.422 56.100 -0.156 0.000 0.920 135 R CB 0.459 30.569 30.300 -0.317 0.000 1.137 135 R HN 0.537 nan 8.270 nan 0.000 0.492 136 R N 3.994 124.499 120.500 0.009 0.000 2.210 136 R HA 0.136 4.476 4.340 -0.000 0.000 0.338 136 R C -0.828 175.532 176.300 0.100 0.000 1.062 136 R CA -0.328 55.823 56.100 0.085 0.000 0.902 136 R CB 0.600 30.931 30.300 0.052 0.000 1.050 136 R HN 0.465 nan 8.270 nan 0.000 0.461 137 Y N 2.453 122.843 120.300 0.151 0.000 2.304 137 Y HA 0.228 4.778 4.550 0.000 0.000 0.327 137 Y C 0.704 176.667 175.900 0.105 0.000 1.209 137 Y CA -0.221 57.984 58.100 0.176 0.000 1.299 137 Y CB 0.766 39.306 38.460 0.133 0.000 1.249 137 Y HN 0.290 nan 8.280 nan 0.000 0.519 138 L N 4.620 125.970 121.223 0.212 0.000 2.330 138 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 138 L C -1.248 175.685 176.870 0.106 0.000 1.013 138 L CA -2.016 52.898 54.840 0.124 0.000 0.816 138 L CB 1.811 43.917 42.059 0.078 0.000 1.287 138 L HN 0.455 nan 8.230 nan 0.000 0.435 139 P HA -0.247 nan 4.420 nan 0.000 0.218 139 P C 0.570 177.895 177.300 0.042 0.000 1.150 139 P CA 1.675 64.804 63.100 0.047 0.000 0.841 139 P CB 0.045 31.763 31.700 0.029 0.000 0.784 140 D N -1.615 118.808 120.400 0.037 0.000 2.355 140 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 140 D C 1.582 177.896 176.300 0.024 0.000 1.004 140 D CA 1.102 55.114 54.000 0.021 0.000 0.880 140 D CB -0.379 40.425 40.800 0.007 0.000 0.911 140 D HN 0.338 nan 8.370 nan 0.000 0.528 141 G N 0.141 108.975 108.800 0.057 0.000 2.339 141 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.209 141 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.209 141 G C 0.408 175.313 174.900 0.008 0.000 1.015 141 G CA 0.211 45.357 45.100 0.077 0.000 0.635 141 G HN 0.724 nan 8.290 nan 0.000 0.499 142 S N 1.423 117.067 115.700 -0.094 0.000 2.585 142 S HA 0.707 5.177 4.470 -0.000 0.000 0.273 142 S C 0.070 174.541 174.600 -0.216 0.000 1.339 142 S CA 0.389 58.416 58.200 -0.288 0.000 1.028 142 S CB 1.131 64.211 63.200 -0.199 0.000 0.906 142 S HN 1.562 nan 8.310 nan 0.000 0.528 143 F N -1.427 118.451 119.950 -0.120 0.000 2.740 143 F HA 0.830 5.357 4.527 -0.000 0.000 0.357 143 F C -0.488 175.267 175.800 -0.075 0.000 1.141 143 F CA -1.978 55.909 58.000 -0.190 0.000 1.044 143 F CB 0.469 39.142 39.000 -0.545 0.000 1.430 143 F HN 0.583 nan 8.300 nan 0.000 0.518 144 E N 0.045 120.487 120.200 0.403 0.000 2.275 144 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 144 E C -1.906 174.838 176.600 0.241 0.000 0.882 144 E CA -0.839 55.762 56.400 0.334 0.000 0.758 144 E CB 2.423 32.414 29.700 0.486 0.000 1.195 144 E HN 0.475 nan 8.360 nan 0.000 0.419 145 D N 1.780 122.210 120.400 0.051 0.000 2.233 145 D HA 0.399 5.039 4.640 -0.000 0.000 0.240 145 D C -1.280 175.028 176.300 0.013 0.000 1.074 145 D CA -0.033 53.965 54.000 -0.005 0.000 0.838 145 D CB 0.682 41.387 40.800 -0.159 0.000 1.124 145 D HN 0.158 nan 8.370 nan 0.000 0.475 146 W N 1.109 122.366 121.300 -0.072 0.000 2.936 146 W HA 0.435 5.095 4.660 -0.000 0.000 0.338 146 W C -0.164 176.331 176.519 -0.039 0.000 1.121 146 W CA -0.926 56.394 57.345 -0.042 0.000 1.209 146 W CB 1.139 30.585 29.460 -0.024 0.000 1.420 146 W HN 0.225 nan 8.180 nan 0.000 0.516 147 S N -0.239 115.577 115.700 0.193 0.000 2.608 147 S HA 0.459 4.929 4.470 -0.000 0.000 0.291 147 S C 0.642 175.310 174.600 0.114 0.000 1.146 147 S CA -0.567 57.697 58.200 0.106 0.000 1.043 147 S CB 1.290 64.517 63.200 0.045 0.000 1.037 147 S HN 0.550 nan 8.310 nan 0.000 0.520 148 V N 0.071 120.032 119.914 0.079 0.000 2.392 148 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 148 V C 2.398 178.527 176.094 0.058 0.000 1.059 148 V CA 2.098 64.438 62.300 0.066 0.000 1.051 148 V CB -1.633 30.225 31.823 0.058 0.000 0.658 148 V HN 0.996 nan 8.190 nan 0.000 0.455 149 E N 0.759 120.988 120.200 0.048 0.000 2.007 149 E HA -0.286 4.064 4.350 -0.000 0.000 0.203 149 E C 2.259 178.882 176.600 0.039 0.000 1.020 149 E CA 2.251 58.670 56.400 0.032 0.000 0.845 149 E CB -0.235 29.475 29.700 0.016 0.000 0.779 149 E HN 0.785 nan 8.360 nan 0.000 0.466 150 E N 0.532 120.765 120.200 0.055 0.000 2.045 150 E HA -0.209 4.141 4.350 -0.000 0.000 0.212 150 E C 0.702 177.358 176.600 0.094 0.000 1.039 150 E CA 0.753 57.199 56.400 0.077 0.000 0.860 150 E CB -0.513 29.262 29.700 0.126 0.000 0.776 150 E HN 0.256 nan 8.360 nan 0.000 0.467 151 L N 2.424 123.737 121.223 0.151 0.000 2.776 151 L HA -0.135 4.205 4.340 -0.000 0.000 0.283 151 L C 0.376 177.231 176.870 -0.026 0.000 1.194 151 L CA 0.091 54.976 54.840 0.075 0.000 0.947 151 L CB -0.363 41.731 42.059 0.057 0.000 1.255 151 L HN 0.191 nan 8.230 nan 0.000 0.481 152 I N 4.535 125.015 120.570 -0.150 0.000 2.533 152 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 152 I C 0.354 176.429 176.117 -0.070 0.000 1.109 152 I CA -0.173 60.994 61.300 -0.222 0.000 1.412 152 I CB 0.955 38.555 38.000 -0.666 0.000 1.396 152 I HN 0.338 nan 8.210 nan 0.000 0.543 153 V N 3.462 123.376 119.914 -0.001 0.000 2.192 153 V HA 0.182 4.302 4.120 -0.000 0.000 0.264 153 V C 0.523 176.668 176.094 0.085 0.000 1.155 153 V CA -0.606 61.725 62.300 0.052 0.000 1.005 153 V CB 0.496 32.338 31.823 0.031 0.000 1.201 153 V HN 0.708 nan 8.190 nan 0.000 0.468 154 D N 2.797 123.296 120.400 0.164 0.000 2.036 154 D HA 0.044 4.684 4.640 -0.000 0.000 0.236 154 D C 1.114 177.460 176.300 0.077 0.000 0.976 154 D CA 0.832 54.923 54.000 0.151 0.000 0.918 154 D CB 0.085 41.010 40.800 0.207 0.000 1.094 154 D HN 0.443 nan 8.370 nan 0.000 0.459 155 L N 0.000 121.258 121.223 0.058 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.853 54.840 0.022 0.000 0.813 155 L CB 0.000 42.068 42.059 0.016 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502