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 2qox_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N -1.229 119.343 120.570 0.004 0.000 4.263 2 I HA 0.370 4.540 4.170 -0.000 0.000 0.335 2 I C -0.721 175.398 176.117 0.004 0.000 1.389 2 I CA -0.139 61.163 61.300 0.004 0.000 1.156 2 I CB 0.290 38.293 38.000 0.005 0.000 1.510 2 I HN 0.841 nan 8.210 nan 0.000 0.566 3 R N 1.454 121.956 120.500 0.003 0.000 2.855 3 R HA 0.403 4.743 4.340 -0.000 0.000 0.261 3 R C -0.498 175.802 176.300 -0.000 0.000 1.826 3 R CA -0.489 55.613 56.100 0.003 0.000 1.435 3 R CB 0.911 31.214 30.300 0.006 0.000 1.383 3 R HN 0.036 nan 8.270 nan 0.000 0.583 4 E N 2.881 123.080 120.200 -0.002 0.000 2.508 4 E HA -0.139 4.211 4.350 -0.000 0.000 0.266 4 E C 0.666 177.262 176.600 -0.008 0.000 1.010 4 E CA 0.528 56.925 56.400 -0.005 0.000 0.955 4 E CB 0.797 30.494 29.700 -0.005 0.000 0.946 4 E HN 0.643 nan 8.360 nan 0.000 0.454 5 E N 3.703 123.896 120.200 -0.012 0.000 2.510 5 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 5 E C 1.223 177.812 176.600 -0.019 0.000 1.072 5 E CA 0.265 56.654 56.400 -0.018 0.000 0.883 5 E CB 0.143 29.829 29.700 -0.024 0.000 0.818 5 E HN 0.181 nan 8.360 nan 0.000 0.548 6 R N 0.568 121.060 120.500 -0.014 0.000 2.153 6 R HA 0.076 4.416 4.340 -0.000 0.000 0.218 6 R C 1.680 177.974 176.300 -0.011 0.000 1.072 6 R CA 0.532 56.625 56.100 -0.013 0.000 0.990 6 R CB -0.118 30.177 30.300 -0.009 0.000 0.889 6 R HN 0.349 nan 8.270 nan 0.000 0.452 7 L N 0.318 121.536 121.223 -0.009 0.000 2.701 7 L HA 0.239 4.579 4.340 -0.000 0.000 0.238 7 L C 0.258 177.124 176.870 -0.006 0.000 1.106 7 L CA 0.254 55.091 54.840 -0.005 0.000 0.898 7 L CB 0.102 42.161 42.059 -0.001 0.000 1.188 7 L HN 0.037 nan 8.230 nan 0.000 0.508 8 L N 3.639 124.855 121.223 -0.011 0.000 2.436 8 L HA 0.033 4.373 4.340 -0.000 0.000 0.244 8 L C 0.458 177.312 176.870 -0.026 0.000 1.396 8 L CA 0.285 55.117 54.840 -0.014 0.000 1.217 8 L CB -0.368 41.680 42.059 -0.019 0.000 1.420 8 L HN 0.216 nan 8.230 nan 0.000 0.434 9 K N 0.132 120.521 120.400 -0.017 0.000 3.099 9 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 9 K C 0.491 177.089 176.600 -0.004 0.000 1.114 9 K CA -0.122 56.151 56.287 -0.024 0.000 1.024 9 K CB -0.329 32.154 32.500 -0.028 0.000 0.711 9 K HN 0.090 nan 8.250 nan 0.000 0.432 10 V N 0.595 120.515 119.914 0.011 0.000 2.515 10 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 10 V C 1.173 177.290 176.094 0.039 0.000 1.058 10 V CA 0.877 63.194 62.300 0.027 0.000 1.064 10 V CB -0.516 31.329 31.823 0.037 0.000 0.675 10 V HN 0.373 nan 8.190 nan 0.000 0.461 11 L N 1.651 122.905 121.223 0.051 0.000 2.597 11 L HA 0.096 4.436 4.340 -0.000 0.000 0.261 11 L C 1.771 178.672 176.870 0.052 0.000 1.389 11 L CA 0.794 55.684 54.840 0.083 0.000 1.203 11 L CB -1.925 40.227 42.059 0.155 0.000 1.401 11 L HN 0.338 nan 8.230 nan 0.000 0.443 12 R N 1.427 121.943 120.500 0.027 0.000 2.127 12 R HA 0.061 4.401 4.340 -0.000 0.000 0.238 12 R C 0.476 176.772 176.300 -0.007 0.000 1.134 12 R CA 1.167 57.268 56.100 0.001 0.000 0.975 12 R CB 0.349 30.639 30.300 -0.016 0.000 0.865 12 R HN 0.653 nan 8.270 nan 0.000 0.447 13 A N 0.355 123.174 122.820 -0.002 0.000 2.582 13 A HA 0.342 4.662 4.320 -0.000 0.000 0.297 13 A C -2.755 174.834 177.584 0.009 0.000 1.059 13 A CA -1.186 50.845 52.037 -0.011 0.000 0.705 13 A CB 1.737 20.695 19.000 -0.071 0.000 1.279 13 A HN -0.123 nan 8.150 nan 0.000 0.404 14 P HA 0.168 nan 4.420 nan 0.000 0.274 14 P C 0.268 177.576 177.300 0.013 0.000 1.470 14 P CA 0.311 63.425 63.100 0.023 0.000 1.001 14 P CB 0.611 32.318 31.700 0.011 0.000 1.332 15 H N 5.228 124.256 119.070 -0.070 0.000 2.253 15 H HA -0.143 4.413 4.556 -0.000 0.000 0.296 15 H C 0.364 175.667 175.328 -0.043 0.000 1.067 15 H CA 1.574 57.575 56.048 -0.078 0.000 1.245 15 H CB -0.888 28.848 29.762 -0.044 0.000 1.364 15 H HN 0.086 nan 8.280 nan 0.000 0.494 16 V N 1.180 120.990 119.914 -0.174 0.000 5.406 16 V HA -0.231 3.889 4.120 -0.000 0.000 0.332 16 V C -0.438 175.442 176.094 -0.356 0.000 0.696 16 V CA 1.276 63.454 62.300 -0.203 0.000 1.250 16 V CB -1.695 30.063 31.823 -0.108 0.000 1.476 16 V HN 0.594 nan 8.190 nan 0.000 0.451 17 S N 3.789 119.238 115.700 -0.419 0.000 2.543 17 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 17 S C -0.427 174.108 174.600 -0.107 0.000 1.148 17 S CA -0.758 57.256 58.200 -0.310 0.000 0.914 17 S CB 2.414 65.323 63.200 -0.485 0.000 1.096 17 S HN 0.844 nan 8.310 nan 0.000 0.471 18 E N 1.062 121.230 120.200 -0.053 0.000 8.959 18 E HA -0.169 4.181 4.350 -0.000 0.000 0.467 18 E C 0.505 177.115 176.600 0.016 0.000 1.281 18 E CA 0.480 56.879 56.400 -0.002 0.000 2.226 18 E CB -0.156 29.561 29.700 0.028 0.000 1.018 18 E HN 0.834 nan 8.360 nan 0.000 0.296 19 K N 0.538 120.951 120.400 0.022 0.000 2.127 19 K HA -0.324 3.996 4.320 -0.000 0.000 0.212 19 K C 1.978 178.606 176.600 0.047 0.000 1.050 19 K CA 2.339 58.643 56.287 0.028 0.000 0.929 19 K CB -0.287 32.229 32.500 0.026 0.000 0.715 19 K HN 0.565 nan 8.250 nan 0.000 0.457 20 A N 1.846 124.707 122.820 0.069 0.000 1.852 20 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 20 A C 2.390 180.051 177.584 0.129 0.000 1.215 20 A CA 2.906 55.009 52.037 0.110 0.000 0.641 20 A CB -1.252 17.835 19.000 0.145 0.000 0.838 20 A HN 0.494 nan 8.150 nan 0.000 0.450 21 S N -0.202 115.568 115.700 0.116 0.000 2.363 21 S HA -0.248 4.222 4.470 -0.000 0.000 0.218 21 S C 2.020 176.660 174.600 0.065 0.000 1.035 21 S CA 2.756 61.019 58.200 0.104 0.000 1.043 21 S CB -1.990 61.226 63.200 0.028 0.000 0.986 21 S HN 0.879 nan 8.310 nan 0.000 0.423 22 T N 2.386 116.956 114.554 0.027 0.000 2.653 22 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 22 T C 1.987 176.701 174.700 0.024 0.000 1.037 22 T CA 1.942 64.051 62.100 0.015 0.000 1.159 22 T CB -1.448 67.423 68.868 0.004 0.000 0.859 22 T HN 0.747 nan 8.240 nan 0.000 0.449 23 A N 2.468 125.308 122.820 0.034 0.000 1.834 23 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 23 A C 2.079 179.681 177.584 0.031 0.000 1.203 23 A CA 1.599 53.653 52.037 0.029 0.000 0.621 23 A CB -0.678 18.341 19.000 0.032 0.000 0.841 23 A HN 0.476 nan 8.150 nan 0.000 0.446 24 M N -0.318 119.314 119.600 0.052 0.000 3.201 24 M HA 0.104 4.584 4.480 -0.000 0.000 0.194 24 M C 0.794 177.133 176.300 0.065 0.000 1.313 24 M CA 0.901 56.232 55.300 0.052 0.000 1.332 24 M CB -0.496 32.148 32.600 0.075 0.000 1.542 24 M HN 0.693 nan 8.290 nan 0.000 0.428 25 E N 0.230 120.453 120.200 0.038 0.000 3.297 25 E HA 0.100 4.450 4.350 -0.000 0.000 0.232 25 E C 0.998 177.602 176.600 0.007 0.000 1.143 25 E CA 0.355 56.769 56.400 0.023 0.000 1.741 25 E CB 0.483 30.195 29.700 0.019 0.000 1.925 25 E HN 0.005 nan 8.360 nan 0.000 0.924 26 K N 0.399 120.802 120.400 0.006 0.000 2.551 26 K HA 0.163 4.483 4.320 -0.000 0.000 0.192 26 K C 1.157 177.757 176.600 0.001 0.000 1.027 26 K CA 0.742 57.029 56.287 0.000 0.000 1.059 26 K CB 0.693 33.193 32.500 0.000 0.000 0.831 26 K HN 0.069 nan 8.250 nan 0.000 0.508 27 S N 0.426 116.128 115.700 0.003 0.000 2.830 27 S HA 0.045 4.515 4.470 -0.000 0.000 0.249 27 S C -0.022 174.578 174.600 -0.001 0.000 1.084 27 S CA -0.074 58.126 58.200 0.000 0.000 0.852 27 S CB 0.219 63.419 63.200 0.000 0.000 0.802 27 S HN 0.498 nan 8.310 nan 0.000 0.481 28 N N 0.137 118.838 118.700 0.003 0.000 3.836 28 N HA 0.164 4.904 4.740 -0.000 0.000 0.229 28 N C -0.545 174.973 175.510 0.014 0.000 1.375 28 N CA 0.235 53.287 53.050 0.003 0.000 0.838 28 N CB 0.066 38.551 38.487 -0.003 0.000 1.447 28 N HN 0.570 nan 8.380 nan 0.000 0.458 29 T N -1.351 113.213 114.554 0.016 0.000 0.541 29 T HA -0.186 4.164 4.350 -0.000 0.000 0.774 29 T C -0.273 174.456 174.700 0.047 0.000 0.992 29 T CA 0.563 62.686 62.100 0.039 0.000 4.077 29 T CB -1.117 67.787 68.868 0.059 0.000 2.303 29 T HN 1.373 nan 8.240 nan 0.000 0.398 30 I N 0.092 120.709 120.570 0.078 0.000 2.842 30 I HA 0.681 4.851 4.170 -0.000 0.000 0.297 30 I C -0.523 175.654 176.117 0.101 0.000 1.380 30 I CA -0.783 60.550 61.300 0.056 0.000 1.018 30 I CB 1.927 39.909 38.000 -0.030 0.000 1.311 30 I HN 1.222 nan 8.210 nan 0.000 0.439 31 V N 5.371 125.331 119.914 0.077 0.000 2.881 31 V HA 0.946 5.066 4.120 -0.000 0.000 0.316 31 V C -1.019 175.112 176.094 0.061 0.000 1.070 31 V CA -0.532 61.796 62.300 0.046 0.000 0.976 31 V CB 1.655 33.499 31.823 0.035 0.000 1.038 31 V HN 0.971 nan 8.190 nan 0.000 0.446 32 L N -0.653 120.616 121.223 0.076 0.000 2.983 32 L HA 0.477 4.817 4.340 -0.000 0.000 0.249 32 L C -0.806 176.116 176.870 0.087 0.000 0.963 32 L CA -1.040 53.860 54.840 0.100 0.000 1.011 32 L CB 1.641 43.737 42.059 0.063 0.000 1.607 32 L HN 0.926 nan 8.230 nan 0.000 0.447 33 K N 2.218 122.634 120.400 0.026 0.000 2.436 33 K HA 0.433 4.753 4.320 -0.000 0.000 0.282 33 K C -0.081 176.541 176.600 0.037 0.000 1.044 33 K CA 0.164 56.431 56.287 -0.034 0.000 1.028 33 K CB 0.898 33.189 32.500 -0.347 0.000 0.919 33 K HN 0.839 nan 8.250 nan 0.000 0.474 34 V N 1.803 121.781 119.914 0.106 0.000 2.562 34 V HA 0.551 4.671 4.120 -0.000 0.000 0.274 34 V C -0.008 176.140 176.094 0.089 0.000 1.075 34 V CA -0.117 62.233 62.300 0.085 0.000 1.204 34 V CB -0.643 31.232 31.823 0.087 0.000 1.478 34 V HN 1.091 nan 8.190 nan 0.000 0.622 35 A N 1.424 124.294 122.820 0.084 0.000 6.861 35 A HA -0.142 4.178 4.320 -0.000 0.000 0.278 35 A C 1.264 178.916 177.584 0.113 0.000 2.084 35 A CA 1.088 53.175 52.037 0.084 0.000 0.701 35 A CB -0.849 18.182 19.000 0.051 0.000 1.283 35 A HN 0.689 nan 8.150 nan 0.000 0.398 36 K N -0.710 119.746 120.400 0.093 0.000 2.242 36 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 36 K C 1.206 177.834 176.600 0.048 0.000 1.050 36 K CA 1.614 57.948 56.287 0.078 0.000 0.981 36 K CB -0.216 32.327 32.500 0.072 0.000 0.795 36 K HN 0.660 nan 8.250 nan 0.000 0.477 37 D N 0.803 121.228 120.400 0.042 0.000 2.087 37 D HA -0.002 4.638 4.640 -0.000 0.000 0.203 37 D C 1.060 177.378 176.300 0.031 0.000 0.976 37 D CA 1.597 55.615 54.000 0.030 0.000 0.865 37 D CB -0.528 40.287 40.800 0.025 0.000 1.005 37 D HN 0.284 nan 8.370 nan 0.000 0.449 38 A N -1.266 121.575 122.820 0.034 0.000 6.022 38 A HA -0.249 4.071 4.320 -0.000 0.000 0.308 38 A C 1.191 178.793 177.584 0.029 0.000 1.896 38 A CA 2.529 54.588 52.037 0.035 0.000 0.781 38 A CB -1.405 17.622 19.000 0.046 0.000 1.249 38 A HN 0.489 nan 8.150 nan 0.000 0.403 39 T N -2.063 112.509 114.554 0.031 0.000 3.669 39 T HA 0.241 4.591 4.350 -0.000 0.000 0.294 39 T C 0.741 175.458 174.700 0.029 0.000 0.884 39 T CA 1.468 63.583 62.100 0.026 0.000 0.815 39 T CB -0.683 68.198 68.868 0.022 0.000 1.215 39 T HN 1.993 nan 8.240 nan 0.000 0.815 40 K N 0.078 120.500 120.400 0.037 0.000 3.517 40 K HA -0.298 4.022 4.320 -0.000 0.000 0.320 40 K C 1.348 177.972 176.600 0.039 0.000 0.769 40 K CA 1.951 58.264 56.287 0.042 0.000 1.397 40 K CB -1.830 30.693 32.500 0.039 0.000 1.376 40 K HN 0.417 nan 8.250 nan 0.000 0.456 41 A N 0.955 123.794 122.820 0.031 0.000 2.072 41 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 41 A C 1.765 179.366 177.584 0.029 0.000 1.156 41 A CA 1.355 53.408 52.037 0.028 0.000 0.701 41 A CB -0.312 18.701 19.000 0.022 0.000 0.816 41 A HN 0.732 nan 8.150 nan 0.000 0.458 42 E N -0.587 119.631 120.200 0.030 0.000 2.290 42 E HA 0.084 4.434 4.350 -0.000 0.000 0.197 42 E C 1.814 178.437 176.600 0.037 0.000 0.948 42 E CA 0.320 56.736 56.400 0.028 0.000 0.895 42 E CB -0.398 29.316 29.700 0.022 0.000 0.865 42 E HN 0.461 nan 8.360 nan 0.000 0.486 43 I N 1.395 121.993 120.570 0.045 0.000 2.530 43 I HA -0.250 3.920 4.170 -0.000 0.000 0.257 43 I C 2.417 178.577 176.117 0.072 0.000 1.179 43 I CA 1.181 62.518 61.300 0.061 0.000 1.440 43 I CB 0.000 38.040 38.000 0.067 0.000 1.087 43 I HN 0.124 nan 8.210 nan 0.000 0.440 44 K N 1.064 121.499 120.400 0.060 0.000 1.980 44 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 44 K C 2.143 178.779 176.600 0.059 0.000 1.043 44 K CA 1.341 57.665 56.287 0.061 0.000 0.938 44 K CB -0.273 32.256 32.500 0.047 0.000 0.724 44 K HN 0.307 nan 8.250 nan 0.000 0.438 45 A N 1.192 124.038 122.820 0.043 0.000 2.032 45 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 45 A C 2.249 179.854 177.584 0.034 0.000 1.165 45 A CA 2.033 54.090 52.037 0.034 0.000 0.645 45 A CB -0.773 18.241 19.000 0.023 0.000 0.807 45 A HN 0.561 nan 8.150 nan 0.000 0.453 46 A N -0.467 122.377 122.820 0.040 0.000 1.845 46 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 46 A C 2.078 179.693 177.584 0.052 0.000 1.195 46 A CA 1.814 53.868 52.037 0.029 0.000 0.616 46 A CB -1.042 17.982 19.000 0.040 0.000 0.832 46 A HN 0.557 nan 8.150 nan 0.000 0.443 47 V N 0.451 120.446 119.914 0.135 0.000 3.026 47 V HA -0.201 3.919 4.120 -0.000 0.000 0.265 47 V C 2.467 178.670 176.094 0.182 0.000 1.121 47 V CA 1.675 64.136 62.300 0.268 0.000 1.142 47 V CB -0.864 31.110 31.823 0.250 0.000 0.730 47 V HN 0.507 nan 8.190 nan 0.000 0.503 48 Q N -0.109 119.748 119.800 0.095 0.000 2.036 48 Q HA -0.013 4.327 4.340 -0.000 0.000 0.195 48 Q C 2.313 178.337 176.000 0.040 0.000 0.971 48 Q CA 1.004 56.847 55.803 0.066 0.000 0.826 48 Q CB -0.417 28.348 28.738 0.045 0.000 0.896 48 Q HN 0.434 nan 8.270 nan 0.000 0.449 49 K N 0.343 120.748 120.400 0.010 0.000 1.969 49 K HA -0.058 4.262 4.320 -0.000 0.000 0.216 49 K C 1.133 177.704 176.600 -0.049 0.000 1.048 49 K CA 0.702 56.977 56.287 -0.020 0.000 0.948 49 K CB -0.554 31.924 32.500 -0.036 0.000 0.726 49 K HN 0.133 nan 8.250 nan 0.000 0.442 50 L N 0.392 121.540 121.223 -0.124 0.000 2.439 50 L HA 0.123 4.463 4.340 -0.000 0.000 0.261 50 L C 1.498 178.270 176.870 -0.163 0.000 1.153 50 L CA 0.502 55.173 54.840 -0.282 0.000 0.808 50 L CB -0.549 41.162 42.059 -0.580 0.000 1.126 50 L HN 0.484 nan 8.230 nan 0.000 0.460 51 F N -1.565 118.390 119.950 0.007 0.000 2.597 51 F HA -0.441 4.086 4.527 -0.000 0.000 0.617 51 F C 1.435 177.240 175.800 0.009 0.000 0.497 51 F CA 1.149 59.154 58.000 0.008 0.000 0.788 51 F CB -0.701 38.306 39.000 0.011 0.000 1.646 51 F HN 0.614 nan 8.300 nan 0.000 0.258 52 E N -1.440 118.865 120.200 0.176 0.000 3.680 52 E HA -0.240 4.110 4.350 -0.000 0.000 0.309 52 E C 0.090 176.752 176.600 0.103 0.000 0.793 52 E CA 0.897 57.359 56.400 0.103 0.000 1.083 52 E CB -1.484 28.259 29.700 0.072 0.000 1.548 52 E HN 0.346 nan 8.360 nan 0.000 0.456 53 V N 1.591 121.588 119.914 0.138 0.000 2.901 53 V HA -0.122 3.998 4.120 -0.000 0.000 0.307 53 V C 1.924 178.058 176.094 0.068 0.000 1.084 53 V CA 0.856 63.206 62.300 0.084 0.000 1.184 53 V CB 0.950 32.809 31.823 0.059 0.000 0.941 53 V HN 0.156 nan 8.190 nan 0.000 0.493 54 E N 2.392 122.618 120.200 0.044 0.000 2.001 54 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 54 E C 0.444 177.068 176.600 0.040 0.000 1.002 54 E CA 1.225 57.647 56.400 0.037 0.000 0.819 54 E CB -0.117 29.598 29.700 0.026 0.000 0.769 54 E HN 0.593 nan 8.360 nan 0.000 0.454 55 V N 1.965 121.899 119.914 0.034 0.000 3.559 55 V HA -0.219 3.901 4.120 -0.000 0.000 0.476 55 V C 1.033 177.145 176.094 0.031 0.000 0.682 55 V CA 1.133 63.454 62.300 0.035 0.000 1.988 55 V CB -0.967 30.887 31.823 0.051 0.000 2.423 55 V HN 0.529 nan 8.190 nan 0.000 0.500 56 E N 3.446 123.660 120.200 0.024 0.000 2.001 56 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 56 E C 1.139 177.753 176.600 0.022 0.000 0.994 56 E CA 1.910 58.321 56.400 0.020 0.000 0.815 56 E CB 0.475 30.183 29.700 0.013 0.000 0.770 56 E HN 0.627 nan 8.360 nan 0.000 0.453 57 V N -1.030 118.899 119.914 0.024 0.000 4.114 57 V HA 0.568 4.688 4.120 -0.000 0.000 0.293 57 V C -1.161 174.957 176.094 0.041 0.000 1.371 57 V CA -0.212 62.104 62.300 0.027 0.000 0.929 57 V CB 1.910 33.744 31.823 0.018 0.000 1.281 57 V HN 0.134 nan 8.190 nan 0.000 0.468 58 V N 2.537 122.479 119.914 0.046 0.000 2.923 58 V HA 0.426 4.546 4.120 -0.000 0.000 0.261 58 V C -1.752 174.387 176.094 0.075 0.000 1.271 58 V CA -0.721 61.620 62.300 0.069 0.000 0.932 58 V CB 1.442 33.305 31.823 0.067 0.000 1.083 58 V HN 0.895 nan 8.190 nan 0.000 0.481 59 N N 4.592 123.354 118.700 0.102 0.000 2.439 59 N HA 0.457 5.197 4.740 -0.000 0.000 0.249 59 N C 0.141 175.752 175.510 0.169 0.000 1.003 59 N CA 0.138 53.254 53.050 0.110 0.000 0.942 59 N CB 1.963 40.494 38.487 0.074 0.000 1.115 59 N HN 0.901 nan 8.380 nan 0.000 0.505 60 T N -0.323 114.296 114.554 0.108 0.000 2.927 60 T HA 0.738 5.088 4.350 -0.000 0.000 0.281 60 T C -0.008 174.732 174.700 0.067 0.000 0.998 60 T CA -0.782 61.369 62.100 0.086 0.000 1.019 60 T CB 1.657 70.558 68.868 0.053 0.000 1.061 60 T HN 0.388 nan 8.240 nan 0.000 0.518 61 L N 0.728 121.961 121.223 0.017 0.000 2.545 61 L HA 0.698 5.038 4.340 -0.000 0.000 0.258 61 L C -1.635 175.163 176.870 -0.120 0.000 0.942 61 L CA -0.851 53.970 54.840 -0.031 0.000 0.855 61 L CB 1.925 43.981 42.059 -0.004 0.000 1.374 61 L HN 0.642 nan 8.230 nan 0.000 0.411 62 V N 3.640 123.470 119.914 -0.140 0.000 2.539 62 V HA 0.597 4.717 4.120 -0.000 0.000 0.292 62 V C -0.335 175.555 176.094 -0.341 0.000 1.045 62 V CA -0.660 61.513 62.300 -0.212 0.000 0.945 62 V CB 1.573 33.316 31.823 -0.132 0.000 0.993 62 V HN 0.544 nan 8.190 nan 0.000 0.464 63 V N 4.321 123.891 119.914 -0.574 0.000 2.313 63 V HA 0.291 4.411 4.120 -0.000 0.000 0.278 63 V C 0.866 176.671 176.094 -0.482 0.000 1.017 63 V CA -0.765 61.123 62.300 -0.687 0.000 0.823 63 V CB 0.965 31.965 31.823 -1.372 0.000 1.010 63 V HN 0.831 nan 8.190 nan 0.000 0.443 64 K N 3.219 123.457 120.400 -0.271 0.000 2.293 64 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 64 K C 1.162 177.692 176.600 -0.116 0.000 1.045 64 K CA 1.005 57.199 56.287 -0.156 0.000 0.933 64 K CB -0.611 31.826 32.500 -0.103 0.000 0.736 64 K HN 1.237 nan 8.250 nan 0.000 0.463 65 G N 1.277 109.995 108.800 -0.138 0.000 2.892 65 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.686 65 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.686 65 G C -0.552 174.351 174.900 0.005 0.000 1.244 65 G CA -0.161 44.932 45.100 -0.011 0.000 0.947 65 G HN 0.182 nan 8.290 nan 0.000 0.584 66 K N -0.647 119.773 120.400 0.033 0.000 2.284 66 K HA 0.600 4.920 4.320 -0.000 0.000 0.243 66 K C 0.311 176.923 176.600 0.020 0.000 1.075 66 K CA 0.231 56.532 56.287 0.023 0.000 0.868 66 K CB 0.849 33.369 32.500 0.035 0.000 1.157 66 K HN 1.369 nan 8.250 nan 0.000 0.512 67 V N 0.984 120.907 119.914 0.015 0.000 2.818 67 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 67 V C -2.126 173.970 176.094 0.004 0.000 1.366 67 V CA -0.609 61.695 62.300 0.007 0.000 0.934 67 V CB 1.477 33.300 31.823 0.001 0.000 1.100 67 V HN 0.750 nan 8.190 nan 0.000 0.447 68 K N 4.299 124.698 120.400 -0.001 0.000 2.495 68 K HA 0.995 5.315 4.320 -0.000 0.000 0.268 68 K C -0.864 175.714 176.600 -0.037 0.000 1.008 68 K CA -0.873 55.411 56.287 -0.005 0.000 0.882 68 K CB 2.021 34.531 32.500 0.015 0.000 1.443 68 K HN 0.913 nan 8.250 nan 0.000 0.447 69 R N -0.013 120.457 120.500 -0.050 0.000 3.112 69 R HA 0.291 4.631 4.340 -0.000 0.000 0.271 69 R C -1.862 174.373 176.300 -0.107 0.000 1.008 69 R CA -0.556 55.447 56.100 -0.161 0.000 0.903 69 R CB 0.087 30.291 30.300 -0.159 0.000 1.267 69 R HN 0.964 nan 8.270 nan 0.000 0.514 70 H N 0.387 119.461 119.070 0.006 0.000 2.960 70 H HA 0.841 5.397 4.556 -0.000 0.000 0.302 70 H C 1.040 176.371 175.328 0.005 0.000 1.515 70 H CA -0.446 55.606 56.048 0.005 0.000 1.431 70 H CB 0.489 30.255 29.762 0.005 0.000 1.890 70 H HN 0.931 nan 8.280 nan 0.000 0.762 71 G N 0.303 109.238 108.800 0.226 0.000 3.729 71 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.327 71 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.327 71 G C 0.614 175.551 174.900 0.061 0.000 1.293 71 G CA 1.526 46.708 45.100 0.136 0.000 1.011 71 G HN 1.157 nan 8.290 nan 0.000 0.673 72 Q N -1.105 118.715 119.800 0.033 0.000 1.870 72 Q HA 0.433 4.773 4.340 -0.000 0.000 0.182 72 Q C 0.898 176.895 176.000 -0.006 0.000 0.779 72 Q CA -0.484 55.326 55.803 0.013 0.000 0.912 72 Q CB 0.662 29.410 28.738 0.016 0.000 1.234 72 Q HN 0.514 nan 8.270 nan 0.000 0.404 73 R N 0.168 120.652 120.500 -0.027 0.000 2.936 73 R HA 0.684 5.024 4.340 -0.000 0.000 0.218 73 R C -0.607 175.659 176.300 -0.057 0.000 1.528 73 R CA -0.738 55.337 56.100 -0.042 0.000 1.005 73 R CB 0.413 30.680 30.300 -0.056 0.000 2.099 73 R HN 0.172 nan 8.270 nan 0.000 0.527 74 I N -1.915 118.617 120.570 -0.063 0.000 3.195 74 I HA 0.557 4.727 4.170 -0.000 0.000 0.313 74 I C -1.254 174.823 176.117 -0.066 0.000 1.237 74 I CA -0.603 60.662 61.300 -0.058 0.000 0.963 74 I CB 2.452 40.432 38.000 -0.033 0.000 1.278 74 I HN 0.589 nan 8.210 nan 0.000 0.460 75 G N 4.467 113.234 108.800 -0.053 0.000 2.575 75 G HA2 0.464 4.424 3.960 -0.000 0.000 0.279 75 G HA3 0.464 4.424 3.960 -0.000 0.000 0.279 75 G C -1.033 173.855 174.900 -0.020 0.000 1.460 75 G CA -0.654 44.420 45.100 -0.043 0.000 1.214 75 G HN 0.436 nan 8.290 nan 0.000 0.582 76 R N 1.169 121.664 120.500 -0.010 0.000 2.528 76 R HA 0.507 4.847 4.340 -0.000 0.000 0.271 76 R C -0.269 176.040 176.300 0.016 0.000 1.056 76 R CA -0.535 55.567 56.100 0.003 0.000 1.117 76 R CB 1.672 31.974 30.300 0.003 0.000 1.085 76 R HN 0.394 nan 8.270 nan 0.000 0.530 77 R N 0.720 121.237 120.500 0.029 0.000 2.371 77 R HA 0.201 4.541 4.340 -0.000 0.000 0.312 77 R C -0.629 175.715 176.300 0.073 0.000 0.980 77 R CA -0.328 55.804 56.100 0.053 0.000 0.867 77 R CB 1.861 32.201 30.300 0.068 0.000 1.163 77 R HN 0.585 nan 8.270 nan 0.000 0.492 78 S N 2.854 118.601 115.700 0.079 0.000 2.626 78 S HA -0.067 4.403 4.470 -0.000 0.000 0.303 78 S C 0.059 174.764 174.600 0.174 0.000 1.256 78 S CA 0.213 58.471 58.200 0.097 0.000 1.069 78 S CB 0.078 63.329 63.200 0.085 0.000 0.807 78 S HN 0.367 nan 8.310 nan 0.000 0.500 79 D N 3.068 123.537 120.400 0.115 0.000 2.358 79 D HA 0.412 5.052 4.640 -0.000 0.000 0.244 79 D C 0.636 177.050 176.300 0.190 0.000 1.163 79 D CA -0.304 53.735 54.000 0.066 0.000 0.945 79 D CB 0.492 41.269 40.800 -0.039 0.000 1.152 79 D HN 0.666 nan 8.370 nan 0.000 0.451 80 W N -1.230 120.047 121.300 -0.040 0.000 3.163 80 W HA 0.572 5.232 4.660 -0.000 0.000 0.395 80 W C -1.081 175.406 176.519 -0.054 0.000 1.100 80 W CA -0.929 56.390 57.345 -0.044 0.000 1.134 80 W CB 0.708 30.136 29.460 -0.052 0.000 1.496 80 W HN 0.241 nan 8.180 nan 0.000 0.605 81 K N 1.339 121.913 120.400 0.289 0.000 2.375 81 K HA 0.425 4.745 4.320 -0.000 0.000 0.249 81 K C -0.431 176.304 176.600 0.224 0.000 0.942 81 K CA -0.508 55.827 56.287 0.080 0.000 0.806 81 K CB 2.855 35.398 32.500 0.073 0.000 1.227 81 K HN 0.324 nan 8.250 nan 0.000 0.430 82 K N 1.119 121.512 120.400 -0.012 0.000 2.148 82 K HA 0.453 4.773 4.320 -0.000 0.000 0.239 82 K C 0.104 176.697 176.600 -0.012 0.000 1.018 82 K CA -0.052 56.228 56.287 -0.012 0.000 0.923 82 K CB 1.500 33.831 32.500 -0.282 0.000 1.117 82 K HN 0.733 nan 8.250 nan 0.000 0.477 83 A N 0.404 123.182 122.820 -0.069 0.000 2.179 83 A HA 0.151 4.471 4.320 -0.000 0.000 0.224 83 A C -0.456 177.185 177.584 0.095 0.000 1.759 83 A CA 0.279 52.325 52.037 0.015 0.000 0.688 83 A CB -0.652 18.371 19.000 0.039 0.000 1.342 83 A HN 0.853 nan 8.150 nan 0.000 0.543 84 Y N -0.887 119.450 120.300 0.062 0.000 2.973 84 Y HA -0.190 4.360 4.550 -0.000 0.000 0.153 84 Y C 1.024 176.943 175.900 0.032 0.000 1.748 84 Y CA -0.238 57.886 58.100 0.041 0.000 0.920 84 Y CB -1.555 36.924 38.460 0.032 0.000 1.478 84 Y HN 0.145 nan 8.280 nan 0.000 0.366 85 V N 0.017 120.037 119.914 0.176 0.000 2.331 85 V HA -0.093 4.027 4.120 -0.000 0.000 0.242 85 V C 1.143 177.282 176.094 0.075 0.000 1.034 85 V CA 1.566 63.929 62.300 0.105 0.000 1.027 85 V CB -0.103 31.761 31.823 0.069 0.000 0.667 85 V HN 1.034 nan 8.190 nan 0.000 0.457 86 T N 0.123 114.714 114.554 0.061 0.000 1.004 86 T HA -0.172 4.178 4.350 -0.000 0.000 0.725 86 T C -0.950 173.765 174.700 0.025 0.000 0.981 86 T CA 0.100 62.220 62.100 0.033 0.000 3.835 86 T CB -2.177 66.704 68.868 0.023 0.000 2.176 86 T HN 0.418 nan 8.240 nan 0.000 0.393 87 L N 3.643 124.874 121.223 0.015 0.000 2.295 87 L HA 0.590 4.930 4.340 -0.000 0.000 0.285 87 L C 1.811 178.687 176.870 0.010 0.000 1.035 87 L CA -1.550 53.298 54.840 0.013 0.000 0.806 87 L CB 1.034 43.095 42.059 0.002 0.000 1.214 87 L HN 0.455 nan 8.230 nan 0.000 0.426 88 K N 1.860 122.268 120.400 0.014 0.000 2.006 88 K HA -0.167 4.153 4.320 -0.000 0.000 0.231 88 K C 0.833 177.438 176.600 0.007 0.000 0.989 88 K CA 1.738 58.031 56.287 0.011 0.000 1.076 88 K CB 0.122 32.630 32.500 0.013 0.000 0.715 88 K HN 0.669 nan 8.250 nan 0.000 0.490 89 E N -2.028 118.177 120.200 0.008 0.000 2.702 89 E HA 0.141 4.491 4.350 -0.000 0.000 0.225 89 E C 1.213 177.817 176.600 0.007 0.000 0.942 89 E CA 0.221 56.624 56.400 0.006 0.000 1.210 89 E CB 0.771 30.474 29.700 0.005 0.000 1.143 89 E HN 0.502 nan 8.360 nan 0.000 0.544 90 G N 1.326 110.132 108.800 0.010 0.000 2.776 90 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 90 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 90 G C 0.632 175.537 174.900 0.007 0.000 1.145 90 G CA -0.116 44.991 45.100 0.012 0.000 0.791 90 G HN 0.102 nan 8.290 nan 0.000 0.530 91 Q N 0.195 119.996 119.800 0.002 0.000 2.275 91 Q HA 0.063 4.403 4.340 -0.000 0.000 0.293 91 Q C 0.402 176.400 176.000 -0.004 0.000 1.129 91 Q CA 0.374 56.173 55.803 -0.006 0.000 0.971 91 Q CB 0.265 28.999 28.738 -0.007 0.000 1.098 91 Q HN 0.485 nan 8.270 nan 0.000 0.386 92 N N 1.295 119.991 118.700 -0.007 0.000 2.677 92 N HA 0.110 4.850 4.740 -0.000 0.000 0.242 92 N C -0.381 175.124 175.510 -0.009 0.000 1.044 92 N CA -0.054 52.994 53.050 -0.004 0.000 0.934 92 N CB 0.707 39.196 38.487 0.004 0.000 1.595 92 N HN 0.242 nan 8.380 nan 0.000 0.459 93 L N 0.000 121.213 121.223 -0.017 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 93 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502