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 1d7a_1_M DATA FIRST_RESID 7 DATA SEQUENCE GARVAIVXGS KSDWATXQFA AEIFEILNVP HHVEVVSAHR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGXIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR G 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.902 174.900 0.003 0.000 0.946 7 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 8 A N 2.435 125.274 122.820 0.031 0.000 2.537 8 A HA 0.431 4.751 4.320 -0.000 0.000 0.260 8 A C 1.280 178.954 177.584 0.150 0.000 1.082 8 A CA 0.214 52.311 52.037 0.100 0.000 0.765 8 A CB 0.099 19.217 19.000 0.196 0.000 1.019 8 A HN 0.744 nan 8.150 nan 0.000 0.507 9 R N 1.706 122.268 120.500 0.102 0.000 2.334 9 R HA 0.225 4.565 4.340 -0.000 0.000 0.212 9 R C -0.004 176.395 176.300 0.165 0.000 0.897 9 R CA 0.316 56.489 56.100 0.121 0.000 1.056 9 R CB 0.610 30.931 30.300 0.035 0.000 1.046 9 R HN 0.519 nan 8.270 nan 0.000 0.513 10 V N 0.114 120.089 119.914 0.101 0.000 2.760 10 V HA 0.766 4.886 4.120 -0.000 0.000 0.309 10 V C -1.625 174.442 176.094 -0.045 0.000 1.077 10 V CA -0.812 61.495 62.300 0.012 0.000 0.910 10 V CB 1.869 33.620 31.823 -0.120 0.000 1.008 10 V HN 0.087 nan 8.190 nan 0.000 0.424 11 A N 6.997 129.709 122.820 -0.180 0.000 2.342 11 A HA 0.874 5.194 4.320 -0.000 0.000 0.323 11 A C -0.808 176.795 177.584 0.032 0.000 1.125 11 A CA -0.650 51.266 52.037 -0.202 0.000 0.785 11 A CB 1.053 19.697 19.000 -0.593 0.000 1.221 11 A HN 0.851 nan 8.150 nan 0.000 0.463 12 I N 3.696 124.319 120.570 0.089 0.000 2.354 12 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 12 I C 0.017 176.142 176.117 0.013 0.000 1.007 12 I CA -0.648 60.715 61.300 0.106 0.000 1.167 12 I CB 1.351 39.473 38.000 0.203 0.000 1.320 12 I HN 0.569 nan 8.210 nan 0.000 0.458 16 S N -0.355 115.353 115.700 0.013 0.000 2.627 16 S HA 0.419 4.889 4.470 -0.000 0.000 0.283 16 S C 0.593 175.212 174.600 0.033 0.000 1.127 16 S CA -0.332 57.879 58.200 0.018 0.000 0.863 16 S CB 2.033 65.249 63.200 0.027 0.000 1.121 16 S HN 0.454 nan 8.310 nan 0.000 0.479 17 K N 0.034 120.448 120.400 0.023 0.000 2.432 17 K HA -0.002 4.318 4.320 -0.000 0.000 0.196 17 K C 1.524 178.185 176.600 0.102 0.000 1.038 17 K CA 1.316 57.624 56.287 0.035 0.000 0.986 17 K CB -0.276 32.216 32.500 -0.013 0.000 0.782 17 K HN 0.476 nan 8.250 nan 0.000 0.485 18 S N 0.906 116.653 115.700 0.078 0.000 2.481 18 S HA -0.072 4.397 4.470 -0.000 0.000 0.231 18 S C 1.072 175.732 174.600 0.101 0.000 0.996 18 S CA 0.722 58.972 58.200 0.084 0.000 0.942 18 S CB -0.071 63.158 63.200 0.050 0.000 0.768 18 S HN 0.219 nan 8.310 nan 0.000 0.520 19 D N 0.406 120.874 120.400 0.112 0.000 2.355 19 D HA 0.012 4.652 4.640 -0.000 0.000 0.218 19 D C 1.179 177.574 176.300 0.159 0.000 1.004 19 D CA 0.149 54.212 54.000 0.106 0.000 0.880 19 D CB -0.366 40.486 40.800 0.086 0.000 0.911 19 D HN 0.604 nan 8.370 nan 0.000 0.528 20 W N 1.808 123.106 121.300 -0.003 0.000 2.392 20 W HA -0.171 4.489 4.660 -0.001 0.000 0.279 20 W C 1.786 178.310 176.519 0.007 0.000 1.225 20 W CA 1.162 58.502 57.345 -0.009 0.000 1.233 20 W CB 0.218 29.663 29.460 -0.025 0.000 1.122 20 W HN -0.030 nan 8.180 nan 0.000 0.561 21 A N 0.564 123.382 122.820 -0.003 0.000 1.978 21 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 21 A C 1.311 178.886 177.584 -0.014 0.000 1.170 21 A CA 1.858 53.864 52.037 -0.052 0.000 0.636 21 A CB -0.951 18.069 19.000 0.034 0.000 0.810 21 A HN 0.185 nan 8.150 nan 0.000 0.448 25 F N 1.762 121.443 119.950 -0.449 0.000 2.615 25 F HA 0.343 4.869 4.527 -0.000 0.000 0.297 25 F C 2.316 177.924 175.800 -0.321 0.000 1.124 25 F CA 1.038 58.854 58.000 -0.307 0.000 1.451 25 F CB 0.337 39.197 39.000 -0.234 0.000 1.103 25 F HN 0.381 nan 8.300 nan 0.000 0.569 26 A N 0.046 122.738 122.820 -0.212 0.000 1.861 26 A HA 0.097 4.417 4.320 -0.000 0.000 0.212 26 A C 2.390 179.661 177.584 -0.521 0.000 1.199 26 A CA 1.180 52.999 52.037 -0.364 0.000 0.613 26 A CB -1.186 17.664 19.000 -0.251 0.000 0.846 26 A HN 0.227 nan 8.150 nan 0.000 0.446 27 A N -0.020 122.616 122.820 -0.305 0.000 1.978 27 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 27 A C 2.000 179.474 177.584 -0.182 0.000 1.170 27 A CA 1.940 53.865 52.037 -0.186 0.000 0.636 27 A CB -0.575 18.530 19.000 0.175 0.000 0.810 27 A HN 0.708 nan 8.150 nan 0.000 0.448 28 E N -0.297 119.770 120.200 -0.223 0.000 2.077 28 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 28 E C 1.757 178.264 176.600 -0.154 0.000 0.989 28 E CA 1.258 57.563 56.400 -0.158 0.000 0.800 28 E CB -0.142 29.441 29.700 -0.196 0.000 0.746 28 E HN 0.499 nan 8.360 nan 0.000 0.452 29 I N 0.580 120.977 120.570 -0.288 0.000 2.286 29 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 29 I C 2.140 178.117 176.117 -0.234 0.000 1.115 29 I CA 1.335 62.417 61.300 -0.363 0.000 1.392 29 I CB -1.101 36.566 38.000 -0.555 0.000 1.065 29 I HN 0.234 nan 8.210 nan 0.000 0.418 30 F N 1.199 121.010 119.950 -0.232 0.000 2.293 30 F HA -0.168 4.358 4.527 -0.000 0.000 0.300 30 F C 2.466 178.231 175.800 -0.059 0.000 1.086 30 F CA 0.490 58.367 58.000 -0.205 0.000 1.375 30 F CB -0.078 38.641 39.000 -0.469 0.000 1.045 30 F HN 0.165 nan 8.300 nan 0.000 0.516 31 E N 0.732 121.021 120.200 0.149 0.000 2.072 31 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 31 E C 2.188 178.843 176.600 0.092 0.000 0.982 31 E CA 0.976 57.466 56.400 0.150 0.000 0.803 31 E CB -0.062 29.716 29.700 0.129 0.000 0.755 31 E HN 0.420 nan 8.360 nan 0.000 0.453 32 I N 0.983 121.580 120.570 0.045 0.000 2.179 32 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 32 I C 2.072 178.212 176.117 0.038 0.000 1.088 32 I CA 1.160 62.487 61.300 0.044 0.000 1.357 32 I CB -0.171 37.839 38.000 0.017 0.000 1.051 32 I HN 0.112 nan 8.210 nan 0.000 0.409 33 L N 0.518 121.738 121.223 -0.004 0.000 2.599 33 L HA 0.010 4.350 4.340 -0.000 0.000 0.230 33 L C 0.423 177.330 176.870 0.061 0.000 1.141 33 L CA 0.030 54.877 54.840 0.012 0.000 0.877 33 L CB -0.686 41.359 42.059 -0.025 0.000 1.009 33 L HN 0.421 nan 8.230 nan 0.000 0.447 34 N N 0.816 119.566 118.700 0.084 0.000 2.671 34 N HA -0.181 4.559 4.740 -0.000 0.000 0.261 34 N C -1.191 174.364 175.510 0.074 0.000 1.053 34 N CA 0.258 53.361 53.050 0.087 0.000 0.732 34 N CB -0.970 37.557 38.487 0.067 0.000 0.887 34 N HN 0.008 nan 8.380 nan 0.000 0.546 35 V N 2.528 122.497 119.914 0.091 0.000 2.409 35 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 35 V C -1.914 174.206 176.094 0.043 0.000 1.020 35 V CA -1.446 60.847 62.300 -0.012 0.000 0.848 35 V CB 1.969 33.683 31.823 -0.181 0.000 0.990 35 V HN 0.234 nan 8.190 nan 0.000 0.430 36 P HA 0.265 nan 4.420 nan 0.000 0.271 36 P C -0.899 176.427 177.300 0.044 0.000 1.216 36 P CA 0.301 63.422 63.100 0.034 0.000 0.771 36 P CB 0.290 31.992 31.700 0.005 0.000 0.864 37 H N 0.303 119.357 119.070 -0.026 0.000 3.037 37 H HA 0.461 5.017 4.556 -0.000 0.000 0.355 37 H C -1.571 173.838 175.328 0.135 0.000 1.263 37 H CA -0.836 55.216 56.048 0.005 0.000 1.129 37 H CB 1.107 30.839 29.762 -0.050 0.000 1.861 37 H HN 0.447 nan 8.280 nan 0.000 0.546 38 H N 0.941 120.071 119.070 0.100 0.000 2.469 38 H HA 0.594 5.150 4.556 -0.000 0.000 0.342 38 H C -1.350 174.033 175.328 0.093 0.000 1.115 38 H CA -0.508 55.583 56.048 0.072 0.000 1.204 38 H CB 1.349 31.210 29.762 0.166 0.000 1.492 38 H HN 0.454 nan 8.280 nan 0.000 0.499 39 V N 4.997 124.632 119.914 -0.466 0.000 2.495 39 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 39 V C -0.362 175.392 176.094 -0.567 0.000 1.031 39 V CA -0.694 61.407 62.300 -0.331 0.000 0.871 39 V CB 1.454 33.189 31.823 -0.148 0.000 0.988 39 V HN 0.929 nan 8.190 nan 0.000 0.432 40 E N 2.746 122.728 120.200 -0.364 0.000 2.375 40 E HA 0.562 4.912 4.350 -0.000 0.000 0.280 40 E C -2.093 174.384 176.600 -0.205 0.000 0.972 40 E CA -0.604 55.622 56.400 -0.289 0.000 0.782 40 E CB 2.524 32.094 29.700 -0.217 0.000 1.229 40 E HN 0.375 nan 8.360 nan 0.000 0.439 41 V N 3.410 123.227 119.914 -0.161 0.000 2.348 41 V HA 0.377 4.497 4.120 -0.000 0.000 0.270 41 V C -0.604 175.417 176.094 -0.122 0.000 1.037 41 V CA -0.449 61.779 62.300 -0.120 0.000 0.872 41 V CB 1.124 32.892 31.823 -0.091 0.000 1.002 41 V HN 0.453 nan 8.190 nan 0.000 0.464 42 V N 4.218 124.046 119.914 -0.143 0.000 2.443 42 V HA 0.411 4.531 4.120 -0.000 0.000 0.293 42 V C 0.069 176.110 176.094 -0.090 0.000 1.021 42 V CA -0.346 61.873 62.300 -0.136 0.000 0.848 42 V CB 1.913 33.585 31.823 -0.251 0.000 0.998 42 V HN 0.790 nan 8.190 nan 0.000 0.424 43 S N 3.365 119.029 115.700 -0.060 0.000 2.457 43 S HA 0.609 5.079 4.470 -0.000 0.000 0.289 43 S C 1.215 175.760 174.600 -0.092 0.000 1.163 43 S CA 0.159 58.322 58.200 -0.062 0.000 1.078 43 S CB 1.639 64.823 63.200 -0.028 0.000 0.987 43 S HN 0.972 nan 8.310 nan 0.000 0.482 44 A N 4.039 126.745 122.820 -0.189 0.000 1.969 44 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 44 A C 1.424 178.820 177.584 -0.315 0.000 1.169 44 A CA 1.510 53.386 52.037 -0.268 0.000 0.635 44 A CB -0.722 18.053 19.000 -0.375 0.000 0.810 44 A HN 1.005 nan 8.150 nan 0.000 0.445 45 H N -1.810 117.271 119.070 0.018 0.000 2.476 45 H HA 0.199 4.755 4.556 -0.000 0.000 0.292 45 H C 2.206 177.531 175.328 -0.005 0.000 1.019 45 H CA 0.651 56.703 56.048 0.007 0.000 1.330 45 H CB 0.200 29.956 29.762 -0.010 0.000 1.451 45 H HN 0.327 nan 8.280 nan 0.000 0.535 46 R N 0.466 121.012 120.500 0.076 0.000 2.173 46 R HA 0.049 4.389 4.340 -0.000 0.000 0.208 46 R C 0.324 176.631 176.300 0.012 0.000 1.035 46 R CA 1.460 57.584 56.100 0.040 0.000 1.004 46 R CB 0.519 30.837 30.300 0.030 0.000 0.917 46 R HN 0.242 nan 8.270 nan 0.000 0.462 47 T N -2.082 112.470 114.554 -0.004 0.000 3.658 47 T HA 0.242 4.592 4.350 -0.000 0.000 0.245 47 T C -2.145 172.546 174.700 -0.016 0.000 1.292 47 T CA -1.479 60.616 62.100 -0.008 0.000 1.598 47 T CB 1.286 70.152 68.868 -0.004 0.000 0.861 47 T HN -0.128 nan 8.240 nan 0.000 0.663 48 P HA -0.072 nan 4.420 nan 0.000 0.217 48 P C 0.810 178.036 177.300 -0.123 0.000 1.150 48 P CA 1.035 64.084 63.100 -0.086 0.000 0.832 48 P CB 0.298 31.926 31.700 -0.119 0.000 0.787 49 D N 0.061 120.406 120.400 -0.092 0.000 2.224 49 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 49 D C 2.001 178.343 176.300 0.069 0.000 0.965 49 D CA 0.920 54.886 54.000 -0.056 0.000 0.852 49 D CB -0.103 40.674 40.800 -0.038 0.000 0.947 49 D HN 0.305 nan 8.370 nan 0.000 0.494 50 K N 0.861 121.303 120.400 0.071 0.000 2.217 50 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 50 K C 2.259 178.978 176.600 0.198 0.000 1.051 50 K CA 0.150 56.508 56.287 0.119 0.000 0.952 50 K CB 0.042 32.586 32.500 0.073 0.000 0.736 50 K HN 0.063 nan 8.250 nan 0.000 0.453 51 L N 0.381 121.716 121.223 0.186 0.000 2.017 51 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 51 L C 1.986 179.113 176.870 0.428 0.000 1.073 51 L CA 1.291 56.294 54.840 0.271 0.000 0.745 51 L CB -0.274 41.918 42.059 0.221 0.000 0.894 51 L HN 0.098 nan 8.230 nan 0.000 0.432 52 F N 0.410 120.424 119.950 0.106 0.000 2.075 52 F HA -0.239 4.288 4.527 0.001 0.000 0.297 52 F C 3.091 178.946 175.800 0.091 0.000 1.113 52 F CA 1.390 59.443 58.000 0.087 0.000 1.218 52 F CB -1.305 37.729 39.000 0.057 0.000 0.984 52 F HN 0.326 nan 8.300 nan 0.000 0.472 53 S N -0.070 115.809 115.700 0.298 0.000 2.370 53 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 53 S C 2.074 176.773 174.600 0.164 0.000 1.033 53 S CA 1.257 59.567 58.200 0.184 0.000 1.011 53 S CB -1.607 61.688 63.200 0.158 0.000 0.852 53 S HN 0.333 nan 8.310 nan 0.000 0.457 54 F N 3.062 123.076 119.950 0.106 0.000 2.075 54 F HA 0.103 4.630 4.527 0.000 0.000 0.297 54 F C 2.563 178.419 175.800 0.093 0.000 1.113 54 F CA 1.062 59.125 58.000 0.104 0.000 1.218 54 F CB -1.012 38.056 39.000 0.113 0.000 0.984 54 F HN 0.291 nan 8.300 nan 0.000 0.472 55 A N 0.260 123.130 122.820 0.084 0.000 1.877 55 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 55 A C 2.100 179.603 177.584 -0.135 0.000 1.186 55 A CA 1.937 53.943 52.037 -0.051 0.000 0.620 55 A CB -1.074 17.949 19.000 0.038 0.000 0.822 55 A HN 0.570 nan 8.150 nan 0.000 0.443 56 E N 0.135 120.279 120.200 -0.094 0.000 2.160 56 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 56 E C 1.828 178.364 176.600 -0.107 0.000 0.991 56 E CA 1.468 57.810 56.400 -0.096 0.000 0.810 56 E CB -0.149 29.518 29.700 -0.055 0.000 0.742 56 E HN 0.763 nan 8.360 nan 0.000 0.466 57 S N -0.756 114.864 115.700 -0.133 0.000 2.572 57 S HA 0.388 4.857 4.470 -0.000 0.000 0.228 57 S C 1.624 176.087 174.600 -0.228 0.000 0.963 57 S CA 0.096 58.205 58.200 -0.152 0.000 0.939 57 S CB 0.896 64.029 63.200 -0.112 0.000 0.804 57 S HN 0.234 nan 8.310 nan 0.000 0.480 58 A N 2.496 125.156 122.820 -0.266 0.000 1.877 58 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 58 A C 2.161 179.642 177.584 -0.171 0.000 1.186 58 A CA 1.502 53.410 52.037 -0.214 0.000 0.620 58 A CB -0.626 18.259 19.000 -0.191 0.000 0.822 58 A HN 0.599 nan 8.150 nan 0.000 0.443 59 E N -0.515 119.604 120.200 -0.135 0.000 2.110 59 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 59 E C 2.011 178.516 176.600 -0.158 0.000 0.988 59 E CA 1.448 57.777 56.400 -0.118 0.000 0.804 59 E CB -0.126 29.524 29.700 -0.085 0.000 0.745 59 E HN 0.722 nan 8.360 nan 0.000 0.458 60 E N 0.625 120.724 120.200 -0.168 0.000 2.106 60 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 60 E C 1.193 177.653 176.600 -0.232 0.000 0.984 60 E CA 0.911 57.211 56.400 -0.165 0.000 0.806 60 E CB -0.119 29.501 29.700 -0.134 0.000 0.750 60 E HN 0.253 nan 8.360 nan 0.000 0.458 61 N N -0.355 118.135 118.700 -0.349 0.000 2.515 61 N HA 0.040 4.780 4.740 -0.000 0.000 0.191 61 N C 0.573 175.702 175.510 -0.635 0.000 1.182 61 N CA 0.289 53.029 53.050 -0.518 0.000 0.879 61 N CB 0.447 38.508 38.487 -0.709 0.000 0.984 61 N HN 0.259 nan 8.380 nan 0.000 0.453 62 G N 0.315 108.860 108.800 -0.426 0.000 2.148 62 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 62 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 62 G C -0.258 174.520 174.900 -0.203 0.000 0.981 62 G CA -0.310 44.619 45.100 -0.286 0.000 0.670 62 G HN 0.453 nan 8.290 nan 0.000 0.528 63 Y N 0.383 120.643 120.300 -0.067 0.000 2.442 63 Y HA 0.350 4.899 4.550 -0.001 0.000 0.330 63 Y C 1.773 177.654 175.900 -0.031 0.000 1.129 63 Y CA 0.047 58.124 58.100 -0.038 0.000 1.365 63 Y CB 0.708 39.145 38.460 -0.038 0.000 1.233 63 Y HN 0.221 nan 8.280 nan 0.000 0.529 64 Q N 1.788 121.686 119.800 0.162 0.000 2.317 64 Q HA 0.233 4.573 4.340 -0.000 0.000 0.220 64 Q C -0.814 175.239 176.000 0.089 0.000 0.873 64 Q CA 0.152 56.007 55.803 0.087 0.000 0.936 64 Q CB 1.194 29.965 28.738 0.056 0.000 1.105 64 Q HN 0.430 nan 8.270 nan 0.000 0.520 65 V N 1.010 120.988 119.914 0.107 0.000 2.969 65 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 65 V C -1.144 175.003 176.094 0.088 0.000 1.192 65 V CA -0.689 61.666 62.300 0.093 0.000 0.962 65 V CB 2.496 34.375 31.823 0.093 0.000 1.045 65 V HN 0.068 nan 8.190 nan 0.000 0.428 66 I N 4.525 125.149 120.570 0.091 0.000 2.436 66 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 66 I C -0.903 175.274 176.117 0.100 0.000 1.010 66 I CA -0.479 60.879 61.300 0.097 0.000 1.098 66 I CB 2.100 40.187 38.000 0.145 0.000 1.266 66 I HN 0.431 nan 8.210 nan 0.000 0.434 67 I N 5.770 126.400 120.570 0.100 0.000 2.354 67 I HA 0.548 4.718 4.170 -0.000 0.000 0.286 67 I C 0.039 176.195 176.117 0.065 0.000 1.007 67 I CA -0.323 61.028 61.300 0.085 0.000 1.167 67 I CB 1.544 39.602 38.000 0.097 0.000 1.320 67 I HN 0.592 nan 8.210 nan 0.000 0.458 68 A N 4.920 127.773 122.820 0.055 0.000 2.331 68 A HA 0.869 5.189 4.320 -0.000 0.000 0.320 68 A C -0.099 177.505 177.584 0.034 0.000 1.138 68 A CA -0.511 51.550 52.037 0.039 0.000 0.790 68 A CB 1.320 20.348 19.000 0.047 0.000 1.206 68 A HN 0.771 nan 8.150 nan 0.000 0.470 69 G N 0.167 108.984 108.800 0.028 0.000 2.495 69 G HA2 0.845 4.805 3.960 -0.000 0.000 0.318 69 G HA3 0.845 4.805 3.960 -0.000 0.000 0.318 69 G C -0.564 174.351 174.900 0.026 0.000 1.257 69 G CA 0.014 45.131 45.100 0.028 0.000 0.962 69 G HN 1.832 nan 8.290 nan 0.000 0.483 70 A N 0.074 122.910 122.820 0.026 0.000 2.601 70 A HA 0.945 5.265 4.320 -0.000 0.000 0.291 70 A C -0.277 177.321 177.584 0.022 0.000 1.075 70 A CA -0.069 51.983 52.037 0.025 0.000 0.671 70 A CB 1.384 20.400 19.000 0.027 0.000 1.277 70 A HN 1.875 nan 8.150 nan 0.000 0.417 71 G N -1.141 107.669 108.800 0.017 0.000 2.533 71 G HA2 0.801 4.761 3.960 -0.000 0.000 0.304 71 G HA3 0.801 4.761 3.960 -0.000 0.000 0.304 71 G C 0.619 175.520 174.900 0.000 0.000 1.263 71 G CA 0.375 45.479 45.100 0.007 0.000 0.964 71 G HN 2.469 nan 8.290 nan 0.000 0.479 72 G N 0.151 108.946 108.800 -0.009 0.000 2.536 72 G HA2 0.212 4.172 3.960 -0.000 0.000 0.277 72 G HA3 0.212 4.172 3.960 -0.000 0.000 0.277 72 G C 0.869 175.762 174.900 -0.012 0.000 1.155 72 G CA 0.591 45.680 45.100 -0.019 0.000 0.960 72 G HN 2.153 nan 8.290 nan 0.000 0.544 73 A N 0.876 123.662 122.820 -0.057 0.000 2.922 73 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 73 A C 0.842 178.336 177.584 -0.150 0.000 1.588 73 A CA 1.370 53.344 52.037 -0.105 0.000 1.288 73 A CB -0.660 18.177 19.000 -0.271 0.000 1.130 73 A HN 2.321 nan 8.150 nan 0.000 0.557 74 A N 2.076 124.925 122.820 0.048 0.000 2.797 74 A HA 0.394 4.714 4.320 -0.000 0.000 0.296 74 A C 0.565 178.304 177.584 0.259 0.000 1.580 74 A CA -0.256 51.841 52.037 0.100 0.000 1.277 74 A CB -0.492 18.560 19.000 0.087 0.000 1.101 74 A HN 0.762 nan 8.150 nan 0.000 0.562 75 H N 1.895 121.025 119.070 0.100 0.000 2.562 75 H HA 0.012 4.569 4.556 0.000 0.000 0.267 75 H C 1.695 177.026 175.328 0.006 0.000 0.959 75 H CA 0.633 56.719 56.048 0.064 0.000 1.204 75 H CB -0.066 29.756 29.762 0.100 0.000 1.430 75 H HN 0.624 nan 8.280 nan 0.000 0.545 76 L N 1.973 123.248 121.223 0.086 0.000 1.971 76 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 76 L C -0.750 176.163 176.870 0.071 0.000 1.072 76 L CA 1.975 56.839 54.840 0.040 0.000 0.758 76 L CB -1.253 40.806 42.059 -0.001 0.000 0.889 76 L HN 0.106 nan 8.230 nan 0.000 0.433 77 P HA -0.066 nan 4.420 nan 0.000 0.215 77 P C 0.761 178.108 177.300 0.079 0.000 1.157 77 P CA 1.515 64.660 63.100 0.076 0.000 0.868 77 P CB -0.448 31.293 31.700 0.070 0.000 0.788 81 A N 1.156 124.008 122.820 0.054 0.000 2.019 81 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 81 A C 2.191 179.776 177.584 0.001 0.000 1.164 81 A CA 2.123 54.179 52.037 0.031 0.000 0.644 81 A CB -0.468 18.554 19.000 0.036 0.000 0.805 81 A HN 0.480 nan 8.150 nan 0.000 0.449 82 A N -1.204 121.612 122.820 -0.007 0.000 2.067 82 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 82 A C 1.774 179.299 177.584 -0.098 0.000 1.156 82 A CA 1.128 53.144 52.037 -0.036 0.000 0.683 82 A CB -0.040 18.951 19.000 -0.016 0.000 0.808 82 A HN 0.247 nan 8.150 nan 0.000 0.455 83 K N -0.511 119.810 120.400 -0.132 0.000 2.373 83 K HA 0.160 4.479 4.320 -0.000 0.000 0.202 83 K C -0.114 176.406 176.600 -0.132 0.000 1.025 83 K CA 0.362 56.521 56.287 -0.214 0.000 1.115 83 K CB 0.430 32.702 32.500 -0.380 0.000 0.858 83 K HN 0.357 nan 8.250 nan 0.000 0.525 84 T N -0.652 113.857 114.554 -0.075 0.000 2.853 84 T HA 0.408 4.758 4.350 -0.000 0.000 0.311 84 T C -0.225 174.457 174.700 -0.030 0.000 1.307 84 T CA -0.582 61.486 62.100 -0.055 0.000 1.019 84 T CB 1.085 69.925 68.868 -0.046 0.000 1.264 84 T HN -0.039 nan 8.240 nan 0.000 0.497 85 L N 2.356 123.564 121.223 -0.026 0.000 2.607 85 L HA 0.364 4.704 4.340 -0.000 0.000 0.228 85 L C 0.304 177.174 176.870 0.001 0.000 1.123 85 L CA -0.069 54.764 54.840 -0.013 0.000 0.890 85 L CB 0.725 42.773 42.059 -0.017 0.000 1.103 85 L HN 0.389 nan 8.230 nan 0.000 0.468 86 V N 1.713 121.630 119.914 0.005 0.000 2.521 86 V HA 0.107 4.227 4.120 -0.000 0.000 0.286 86 V C -1.892 174.225 176.094 0.039 0.000 1.034 86 V CA -1.302 61.013 62.300 0.026 0.000 1.045 86 V CB 0.394 32.239 31.823 0.038 0.000 0.974 86 V HN 0.065 nan 8.190 nan 0.000 0.480 87 P HA 0.055 nan 4.420 nan 0.000 0.261 87 P C -0.675 176.662 177.300 0.061 0.000 1.183 87 P CA 0.312 63.441 63.100 0.049 0.000 0.761 87 P CB 0.344 32.075 31.700 0.052 0.000 0.785 88 V N 5.562 125.511 119.914 0.058 0.000 2.459 88 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 88 V C 0.160 176.290 176.094 0.060 0.000 1.029 88 V CA -0.531 61.810 62.300 0.068 0.000 0.874 88 V CB 1.446 33.312 31.823 0.071 0.000 0.985 88 V HN 0.336 nan 8.190 nan 0.000 0.438 89 L N 4.249 125.510 121.223 0.063 0.000 2.313 89 L HA 0.766 5.106 4.340 -0.000 0.000 0.283 89 L C 0.588 177.487 176.870 0.048 0.000 1.013 89 L CA -0.405 54.466 54.840 0.052 0.000 0.816 89 L CB 1.822 43.911 42.059 0.051 0.000 1.236 89 L HN 0.752 nan 8.230 nan 0.000 0.419 90 G N 2.302 111.128 108.800 0.042 0.000 2.379 90 G HA2 0.593 4.553 3.960 -0.000 0.000 0.327 90 G HA3 0.593 4.553 3.960 -0.000 0.000 0.327 90 G C -0.938 173.978 174.900 0.028 0.000 1.145 90 G CA -0.348 44.776 45.100 0.041 0.000 0.905 90 G HN 0.290 nan 8.290 nan 0.000 0.466 91 V N 3.691 123.619 119.914 0.023 0.000 2.407 91 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 91 V C -2.290 173.810 176.094 0.011 0.000 1.018 91 V CA -1.657 60.648 62.300 0.008 0.000 0.842 91 V CB 2.173 33.994 31.823 -0.003 0.000 0.996 91 V HN 0.578 nan 8.190 nan 0.000 0.426 92 P HA 0.215 nan 4.420 nan 0.000 0.281 92 P C -0.343 176.951 177.300 -0.010 0.000 1.286 92 P CA -0.016 63.087 63.100 0.005 0.000 0.772 92 P CB 0.821 32.522 31.700 0.001 0.000 0.862 93 V N 4.602 124.514 119.914 -0.005 0.000 2.583 93 V HA 0.086 4.206 4.120 -0.000 0.000 0.287 93 V C 0.880 176.962 176.094 -0.020 0.000 1.051 93 V CA -0.276 62.018 62.300 -0.011 0.000 1.010 93 V CB 0.823 32.648 31.823 0.003 0.000 0.988 93 V HN 0.519 nan 8.190 nan 0.000 0.478 94 Q N 3.208 122.990 119.800 -0.029 0.000 2.262 94 Q HA 0.160 4.500 4.340 -0.000 0.000 0.272 94 Q C 0.368 176.351 176.000 -0.028 0.000 1.076 94 Q CA -0.252 55.529 55.803 -0.036 0.000 0.905 94 Q CB 0.577 29.289 28.738 -0.043 0.000 1.182 94 Q HN 0.974 nan 8.270 nan 0.000 0.390 95 S N 2.619 118.300 115.700 -0.032 0.000 2.652 95 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 95 S C 0.840 175.423 174.600 -0.028 0.000 1.243 95 S CA -0.341 57.842 58.200 -0.027 0.000 0.999 95 S CB 1.634 64.815 63.200 -0.031 0.000 0.973 95 S HN 0.714 nan 8.310 nan 0.000 0.544 96 A N 1.952 124.758 122.820 -0.023 0.000 1.832 96 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 96 A C 2.364 179.934 177.584 -0.025 0.000 1.200 96 A CA 1.606 53.631 52.037 -0.021 0.000 0.610 96 A CB -1.702 17.289 19.000 -0.016 0.000 0.842 96 A HN 1.284 nan 8.150 nan 0.000 0.444 97 A N -0.517 122.288 122.820 -0.025 0.000 1.855 97 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 97 A C 1.912 179.477 177.584 -0.033 0.000 1.191 97 A CA 1.518 53.539 52.037 -0.025 0.000 0.613 97 A CB -0.592 18.395 19.000 -0.022 0.000 0.829 97 A HN 0.457 nan 8.150 nan 0.000 0.442 98 L N -0.472 120.725 121.223 -0.042 0.000 2.628 98 L HA 0.130 4.470 4.340 -0.000 0.000 0.229 98 L C 0.627 177.454 176.870 -0.072 0.000 1.137 98 L CA 0.265 55.069 54.840 -0.059 0.000 0.909 98 L CB -0.021 41.995 42.059 -0.071 0.000 1.137 98 L HN 0.319 nan 8.230 nan 0.000 0.470 99 S N 0.627 116.292 115.700 -0.057 0.000 3.521 99 S HA -0.237 4.233 4.470 -0.000 0.000 0.328 99 S C 1.347 175.906 174.600 -0.069 0.000 1.165 99 S CA 0.807 58.973 58.200 -0.058 0.000 0.941 99 S CB -1.344 61.823 63.200 -0.055 0.000 0.951 99 S HN 0.909 nan 8.310 nan 0.000 0.539 100 G N -1.946 106.810 108.800 -0.073 0.000 2.175 100 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 100 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 100 G C 0.697 175.522 174.900 -0.125 0.000 0.982 100 G CA 0.341 45.394 45.100 -0.078 0.000 0.641 100 G HN 0.946 nan 8.290 nan 0.000 0.527 101 V N 2.114 121.918 119.914 -0.183 0.000 2.515 101 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 101 V C 2.770 178.597 176.094 -0.445 0.000 1.058 101 V CA 2.785 64.869 62.300 -0.361 0.000 1.064 101 V CB -0.358 31.237 31.823 -0.380 0.000 0.675 101 V HN 0.718 nan 8.190 nan 0.000 0.461 102 D N -0.380 119.883 120.400 -0.228 0.000 2.149 102 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 102 D C 2.094 178.379 176.300 -0.025 0.000 0.972 102 D CA 1.511 55.447 54.000 -0.107 0.000 0.835 102 D CB -0.571 40.201 40.800 -0.046 0.000 0.966 102 D HN 0.393 nan 8.370 nan 0.000 0.476 103 S N 0.262 115.939 115.700 -0.038 0.000 2.355 103 S HA -0.076 4.393 4.470 -0.000 0.000 0.222 103 S C 1.796 176.418 174.600 0.036 0.000 1.031 103 S CA 0.693 58.897 58.200 0.007 0.000 0.993 103 S CB -0.426 62.769 63.200 -0.009 0.000 0.859 103 S HN 0.236 nan 8.310 nan 0.000 0.453 104 L N 0.944 122.168 121.223 0.001 0.000 1.994 104 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 104 L C 2.048 179.042 176.870 0.207 0.000 1.071 104 L CA 1.874 56.752 54.840 0.064 0.000 0.745 104 L CB -0.924 41.145 42.059 0.015 0.000 0.892 104 L HN 0.228 nan 8.230 nan 0.000 0.431 105 Y N -0.247 120.070 120.300 0.029 0.000 2.274 105 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 105 Y C 2.871 178.800 175.900 0.048 0.000 1.145 105 Y CA 1.036 59.156 58.100 0.033 0.000 1.203 105 Y CB -1.340 37.138 38.460 0.030 0.000 0.984 105 Y HN 0.270 nan 8.280 nan 0.000 0.533 106 S N -0.193 115.644 115.700 0.228 0.000 2.402 106 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 106 S C 2.033 176.726 174.600 0.155 0.000 1.021 106 S CA 1.090 59.404 58.200 0.191 0.000 0.974 106 S CB -0.191 63.132 63.200 0.205 0.000 0.800 106 S HN 0.371 nan 8.310 nan 0.000 0.484 107 I N -0.331 120.318 120.570 0.132 0.000 2.628 107 I HA 0.056 4.226 4.170 -0.000 0.000 0.255 107 I C 2.148 178.315 176.117 0.083 0.000 1.119 107 I CA 0.436 61.797 61.300 0.101 0.000 1.448 107 I CB -0.140 37.910 38.000 0.084 0.000 1.133 107 I HN 0.124 nan 8.210 nan 0.000 0.438 108 V N 0.622 120.591 119.914 0.092 0.000 2.719 108 V HA -0.051 4.069 4.120 -0.000 0.000 0.252 108 V C 1.391 177.511 176.094 0.043 0.000 1.065 108 V CA 1.097 63.439 62.300 0.069 0.000 1.086 108 V CB -0.165 31.706 31.823 0.080 0.000 0.700 108 V HN 0.296 nan 8.190 nan 0.000 0.467 112 R N 0.136 120.635 120.500 -0.001 0.000 2.502 112 R HA 0.361 4.701 4.340 -0.000 0.000 0.292 112 R C 1.012 177.313 176.300 0.001 0.000 0.998 112 R CA 2.091 58.191 56.100 0.000 0.000 1.056 112 R CB -0.551 29.749 30.300 -0.001 0.000 0.939 112 R HN 0.861 nan 8.270 nan 0.000 0.411 113 G N 3.782 112.583 108.800 0.002 0.000 2.541 113 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.201 113 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.201 113 G C -0.347 174.554 174.900 0.002 0.000 1.026 113 G CA -0.119 44.982 45.100 0.001 0.000 0.687 113 G HN 0.512 nan 8.290 nan 0.000 0.492 114 I N 4.072 124.644 120.570 0.005 0.000 2.495 114 I HA 0.459 4.629 4.170 -0.000 0.000 0.277 114 I C -2.044 174.081 176.117 0.014 0.000 1.045 114 I CA -2.154 59.150 61.300 0.007 0.000 1.135 114 I CB 1.857 39.860 38.000 0.006 0.000 1.241 114 I HN 0.069 nan 8.210 nan 0.000 0.469 115 P HA 0.486 nan 4.420 nan 0.000 0.288 115 P C -1.007 176.310 177.300 0.029 0.000 1.267 115 P CA -0.492 62.621 63.100 0.021 0.000 0.815 115 P CB 2.322 34.034 31.700 0.019 0.000 0.989 116 V N 1.975 121.908 119.914 0.032 0.000 2.488 116 V HA 0.397 4.517 4.120 -0.000 0.000 0.293 116 V C 0.666 176.782 176.094 0.038 0.000 1.027 116 V CA -0.677 61.647 62.300 0.040 0.000 0.862 116 V CB 1.749 33.600 31.823 0.046 0.000 1.008 116 V HN 0.838 nan 8.190 nan 0.000 0.428 117 G N 3.065 111.888 108.800 0.038 0.000 2.367 117 G HA2 0.419 4.379 3.960 -0.000 0.000 0.280 117 G HA3 0.419 4.379 3.960 -0.000 0.000 0.280 117 G C 0.137 175.057 174.900 0.034 0.000 1.175 117 G CA 0.086 45.206 45.100 0.034 0.000 1.001 117 G HN 0.589 nan 8.290 nan 0.000 0.437 118 T N 3.836 118.409 114.554 0.032 0.000 2.837 118 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 118 T C 0.271 174.984 174.700 0.022 0.000 0.984 118 T CA -0.562 61.556 62.100 0.031 0.000 1.049 118 T CB 1.585 70.477 68.868 0.041 0.000 0.947 118 T HN 0.109 nan 8.240 nan 0.000 0.472 119 L N 1.328 122.559 121.223 0.014 0.000 2.299 119 L HA 0.742 5.082 4.340 -0.000 0.000 0.268 119 L C 1.008 177.876 176.870 -0.004 0.000 1.012 119 L CA -1.118 53.722 54.840 0.001 0.000 0.816 119 L CB 0.676 42.727 42.059 -0.012 0.000 1.355 119 L HN 0.781 nan 8.230 nan 0.000 0.457 120 A N 0.405 123.214 122.820 -0.017 0.000 2.475 120 A HA 0.224 4.544 4.320 -0.000 0.000 0.239 120 A C 0.168 177.732 177.584 -0.033 0.000 1.087 120 A CA -0.008 52.014 52.037 -0.025 0.000 0.779 120 A CB -0.280 18.698 19.000 -0.037 0.000 1.036 120 A HN 0.525 nan 8.150 nan 0.000 0.506 121 I N 1.338 121.885 120.570 -0.038 0.000 2.441 121 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 121 I C 1.105 177.182 176.117 -0.067 0.000 1.049 121 I CA 1.282 62.555 61.300 -0.045 0.000 1.381 121 I CB 0.071 38.042 38.000 -0.048 0.000 1.409 121 I HN 1.153 nan 8.210 nan 0.000 0.523 122 G N 5.474 114.231 108.800 -0.070 0.000 2.627 122 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.214 122 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.214 122 G C 0.412 175.224 174.900 -0.146 0.000 1.331 122 G CA 0.010 45.049 45.100 -0.102 0.000 0.891 122 G HN 0.838 nan 8.290 nan 0.000 0.539 123 K N -0.751 119.501 120.400 -0.246 0.000 2.211 123 K HA 0.235 4.555 4.320 -0.000 0.000 0.204 123 K C 2.538 178.920 176.600 -0.363 0.000 1.047 123 K CA 2.672 58.697 56.287 -0.438 0.000 0.935 123 K CB -0.266 31.640 32.500 -0.989 0.000 0.728 123 K HN 1.377 nan 8.250 nan 0.000 0.452 124 A N 1.325 123.992 122.820 -0.255 0.000 1.968 124 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 124 A C 2.464 179.980 177.584 -0.114 0.000 1.169 124 A CA 1.257 53.192 52.037 -0.170 0.000 0.638 124 A CB -0.985 17.939 19.000 -0.127 0.000 0.812 124 A HN 0.515 nan 8.150 nan 0.000 0.446 125 G N -0.710 108.029 108.800 -0.102 0.000 2.430 125 G HA2 0.144 4.104 3.960 -0.000 0.000 0.216 125 G HA3 0.144 4.104 3.960 -0.000 0.000 0.216 125 G C 1.657 176.514 174.900 -0.072 0.000 1.146 125 G CA 1.092 46.151 45.100 -0.069 0.000 0.793 125 G HN 0.680 nan 8.290 nan 0.000 0.537 126 A N 1.302 124.073 122.820 -0.082 0.000 1.898 126 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 126 A C 2.795 180.309 177.584 -0.116 0.000 1.181 126 A CA 2.129 54.121 52.037 -0.075 0.000 0.620 126 A CB -0.770 18.207 19.000 -0.038 0.000 0.819 126 A HN 0.667 nan 8.150 nan 0.000 0.442 127 A N 0.250 123.008 122.820 -0.103 0.000 1.877 127 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 127 A C 1.931 179.414 177.584 -0.169 0.000 1.186 127 A CA 1.707 53.663 52.037 -0.135 0.000 0.620 127 A CB -0.899 18.059 19.000 -0.069 0.000 0.822 127 A HN 0.709 nan 8.150 nan 0.000 0.443 128 N N -0.077 118.557 118.700 -0.110 0.000 2.223 128 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 128 N C 1.938 177.395 175.510 -0.089 0.000 1.016 128 N CA 0.858 53.857 53.050 -0.085 0.000 0.863 128 N CB -0.211 38.249 38.487 -0.046 0.000 0.983 128 N HN 0.516 nan 8.380 nan 0.000 0.429 129 A N 1.255 124.021 122.820 -0.090 0.000 1.933 129 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 129 A C 2.326 179.856 177.584 -0.091 0.000 1.175 129 A CA 1.635 53.636 52.037 -0.060 0.000 0.628 129 A CB -0.662 18.312 19.000 -0.043 0.000 0.814 129 A HN 0.350 nan 8.150 nan 0.000 0.444 130 A N -0.348 122.322 122.820 -0.250 0.000 1.898 130 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 130 A C 2.149 179.576 177.584 -0.261 0.000 1.181 130 A CA 1.428 53.152 52.037 -0.520 0.000 0.620 130 A CB -0.554 17.819 19.000 -1.046 0.000 0.819 130 A HN 0.459 nan 8.150 nan 0.000 0.442 131 L N -1.130 119.952 121.223 -0.233 0.000 2.093 131 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 131 L C 2.501 179.343 176.870 -0.046 0.000 1.085 131 L CA 0.836 55.578 54.840 -0.163 0.000 0.755 131 L CB -0.392 41.556 42.059 -0.185 0.000 0.904 131 L HN 0.436 nan 8.230 nan 0.000 0.435 132 L N 0.023 121.232 121.223 -0.022 0.000 2.056 132 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 132 L C 2.615 179.519 176.870 0.057 0.000 1.078 132 L CA 1.946 56.796 54.840 0.018 0.000 0.749 132 L CB -0.667 41.402 42.059 0.017 0.000 0.901 132 L HN 0.135 nan 8.230 nan 0.000 0.433 133 A N -0.646 122.232 122.820 0.096 0.000 1.933 133 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 133 A C 2.415 180.088 177.584 0.149 0.000 1.175 133 A CA 1.639 53.766 52.037 0.150 0.000 0.628 133 A CB -1.023 18.131 19.000 0.257 0.000 0.814 133 A HN 0.545 nan 8.150 nan 0.000 0.444 134 A N -0.791 122.134 122.820 0.175 0.000 1.930 134 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 134 A C 2.078 179.705 177.584 0.071 0.000 1.175 134 A CA 1.505 53.622 52.037 0.133 0.000 0.627 134 A CB -0.482 18.593 19.000 0.125 0.000 0.815 134 A HN 0.628 nan 8.150 nan 0.000 0.443 135 Q N -0.678 119.153 119.800 0.052 0.000 2.224 135 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 135 Q C 1.843 177.882 176.000 0.066 0.000 0.970 135 Q CA 1.094 56.923 55.803 0.043 0.000 0.865 135 Q CB -0.210 28.545 28.738 0.028 0.000 0.922 135 Q HN 0.749 nan 8.270 nan 0.000 0.445 136 I N 0.097 120.710 120.570 0.073 0.000 2.333 136 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 136 I C 1.926 178.103 176.117 0.101 0.000 1.106 136 I CA 0.895 62.244 61.300 0.082 0.000 1.411 136 I CB -0.064 37.985 38.000 0.081 0.000 1.082 136 I HN 0.192 nan 8.210 nan 0.000 0.420 137 L N 0.564 121.843 121.223 0.094 0.000 2.093 137 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 137 L C 2.702 179.637 176.870 0.109 0.000 1.085 137 L CA 1.055 55.954 54.840 0.098 0.000 0.755 137 L CB -0.727 41.368 42.059 0.060 0.000 0.904 137 L HN 0.194 nan 8.230 nan 0.000 0.435 138 A N -0.518 122.362 122.820 0.101 0.000 2.225 138 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 138 A C 2.237 179.896 177.584 0.124 0.000 1.164 138 A CA 1.761 53.877 52.037 0.133 0.000 0.710 138 A CB -0.761 18.322 19.000 0.138 0.000 0.780 138 A HN 0.387 nan 8.150 nan 0.000 0.473 139 T N -0.875 113.707 114.554 0.047 0.000 2.951 139 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 139 T C 0.758 175.242 174.700 -0.359 0.000 1.073 139 T CA 1.689 63.707 62.100 -0.135 0.000 1.134 139 T CB -0.277 68.490 68.868 -0.169 0.000 0.884 139 T HN 0.784 nan 8.240 nan 0.000 0.479 140 H N 0.062 119.152 119.070 0.033 0.000 2.492 140 H HA 0.365 4.921 4.556 -0.001 0.000 0.264 140 H C -0.727 174.613 175.328 0.021 0.000 1.150 140 H CA -0.443 55.615 56.048 0.016 0.000 0.962 140 H CB 0.612 30.382 29.762 0.013 0.000 1.766 140 H HN 0.023 nan 8.280 nan 0.000 0.589 141 D N 0.859 121.317 120.400 0.096 0.000 2.337 141 D HA 0.047 4.687 4.640 -0.000 0.000 0.238 141 D C 0.520 176.871 176.300 0.084 0.000 1.331 141 D CA -0.307 53.744 54.000 0.085 0.000 0.967 141 D CB 0.665 41.517 40.800 0.088 0.000 1.382 141 D HN -0.048 nan 8.370 nan 0.000 0.549 142 K N 1.296 121.727 120.400 0.051 0.000 2.211 142 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 142 K C 1.354 178.010 176.600 0.094 0.000 1.047 142 K CA 0.990 57.303 56.287 0.045 0.000 0.935 142 K CB 0.315 32.818 32.500 0.005 0.000 0.728 142 K HN 0.576 nan 8.250 nan 0.000 0.452 143 E N 0.455 120.702 120.200 0.078 0.000 2.072 143 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 143 E C 1.937 178.591 176.600 0.089 0.000 0.982 143 E CA 0.438 56.883 56.400 0.076 0.000 0.803 143 E CB -0.140 29.593 29.700 0.056 0.000 0.755 143 E HN 0.034 nan 8.360 nan 0.000 0.453 144 L N 1.292 122.569 121.223 0.090 0.000 2.056 144 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 144 L C 2.304 179.231 176.870 0.094 0.000 1.078 144 L CA 1.860 56.748 54.840 0.081 0.000 0.749 144 L CB -0.719 41.383 42.059 0.071 0.000 0.901 144 L HN 0.222 nan 8.230 nan 0.000 0.433 145 H N -0.874 118.216 119.070 0.034 0.000 2.387 145 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 145 H C 2.070 177.424 175.328 0.044 0.000 1.099 145 H CA 2.039 58.107 56.048 0.033 0.000 1.315 145 H CB 0.310 30.083 29.762 0.019 0.000 1.380 145 H HN 0.455 nan 8.280 nan 0.000 0.513 146 Q N 1.001 120.903 119.800 0.170 0.000 2.083 146 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 146 Q C 2.507 178.551 176.000 0.073 0.000 0.969 146 Q CA 1.255 57.130 55.803 0.121 0.000 0.838 146 Q CB -0.097 28.709 28.738 0.112 0.000 0.900 146 Q HN 0.395 nan 8.270 nan 0.000 0.436 147 R N -0.445 120.098 120.500 0.072 0.000 2.092 147 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 147 R C 2.344 178.702 176.300 0.096 0.000 1.119 147 R CA 1.170 57.319 56.100 0.082 0.000 0.970 147 R CB -0.360 29.983 30.300 0.073 0.000 0.864 147 R HN 0.295 nan 8.270 nan 0.000 0.440 148 L N 0.635 121.883 121.223 0.040 0.000 2.093 148 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 148 L C 1.961 178.879 176.870 0.080 0.000 1.085 148 L CA 1.244 56.106 54.840 0.037 0.000 0.755 148 L CB -0.306 41.712 42.059 -0.068 0.000 0.904 148 L HN 0.193 nan 8.230 nan 0.000 0.435 149 N N -0.266 118.431 118.700 -0.006 0.000 2.120 149 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 149 N C 1.468 177.016 175.510 0.063 0.000 1.024 149 N CA 1.440 54.492 53.050 0.004 0.000 0.852 149 N CB 0.048 38.529 38.487 -0.010 0.000 1.003 149 N HN 0.231 nan 8.380 nan 0.000 0.424 150 D N -0.986 119.467 120.400 0.087 0.000 2.117 150 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 150 D C 1.554 177.915 176.300 0.103 0.000 0.982 150 D CA 0.614 54.664 54.000 0.083 0.000 0.828 150 D CB -0.397 40.456 40.800 0.089 0.000 0.967 150 D HN 0.410 nan 8.370 nan 0.000 0.464 151 W N 2.196 123.490 121.300 -0.010 0.000 2.355 151 W HA -0.115 4.545 4.660 -0.000 0.000 0.309 151 W C 2.559 179.069 176.519 -0.015 0.000 1.206 151 W CA 1.371 58.710 57.345 -0.009 0.000 1.284 151 W CB -0.098 29.358 29.460 -0.007 0.000 1.145 151 W HN -0.174 nan 8.180 nan 0.000 0.502 152 R N 0.542 121.158 120.500 0.192 0.000 2.092 152 R HA -0.141 4.198 4.340 -0.000 0.000 0.231 152 R C 2.193 178.437 176.300 -0.094 0.000 1.119 152 R CA 1.532 57.656 56.100 0.039 0.000 0.970 152 R CB -0.257 30.118 30.300 0.125 0.000 0.864 152 R HN 0.117 nan 8.270 nan 0.000 0.440 153 K N -0.439 119.926 120.400 -0.057 0.000 2.155 153 K HA -0.040 4.279 4.320 -0.000 0.000 0.203 153 K C 1.948 178.476 176.600 -0.120 0.000 1.052 153 K CA 1.043 57.290 56.287 -0.068 0.000 0.948 153 K CB 0.041 32.524 32.500 -0.029 0.000 0.728 153 K HN 0.178 nan 8.250 nan 0.000 0.448 154 A N 1.389 124.102 122.820 -0.179 0.000 1.930 154 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 154 A C 2.052 179.466 177.584 -0.282 0.000 1.175 154 A CA 1.108 53.014 52.037 -0.218 0.000 0.627 154 A CB -0.180 18.668 19.000 -0.254 0.000 0.815 154 A HN 0.172 nan 8.150 nan 0.000 0.443 155 Q N -0.343 119.209 119.800 -0.413 0.000 2.079 155 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 155 Q C 2.156 178.027 176.000 -0.216 0.000 0.974 155 Q CA 2.007 57.577 55.803 -0.388 0.000 0.840 155 Q CB -1.282 27.140 28.738 -0.527 0.000 0.898 155 Q HN 0.625 nan 8.270 nan 0.000 0.430 156 T N 2.181 116.634 114.554 -0.169 0.000 2.708 156 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 156 T C 1.253 175.900 174.700 -0.088 0.000 1.037 156 T CA 1.536 63.574 62.100 -0.103 0.000 1.146 156 T CB -0.261 68.562 68.868 -0.075 0.000 0.865 156 T HN 0.218 nan 8.240 nan 0.000 0.435 157 D N 0.861 121.206 120.400 -0.091 0.000 2.144 157 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 157 D C 2.063 178.320 176.300 -0.072 0.000 0.984 157 D CA 0.817 54.775 54.000 -0.071 0.000 0.834 157 D CB -0.348 40.413 40.800 -0.065 0.000 0.955 157 D HN 0.523 nan 8.370 nan 0.000 0.465 158 E N 0.483 120.627 120.200 -0.093 0.000 2.153 158 E HA -0.129 4.220 4.350 -0.000 0.000 0.194 158 E C 1.861 178.421 176.600 -0.067 0.000 0.988 158 E CA 0.639 56.989 56.400 -0.083 0.000 0.811 158 E CB 0.283 29.919 29.700 -0.106 0.000 0.746 158 E HN 0.055 nan 8.360 nan 0.000 0.466 159 V N 0.971 120.843 119.914 -0.071 0.000 2.591 159 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 159 V C 2.295 178.363 176.094 -0.043 0.000 1.053 159 V CA 0.947 63.214 62.300 -0.055 0.000 1.068 159 V CB -0.240 31.548 31.823 -0.057 0.000 0.689 159 V HN 0.304 nan 8.190 nan 0.000 0.462 160 L N 0.729 121.926 121.223 -0.044 0.000 2.156 160 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 160 L C 2.353 179.205 176.870 -0.030 0.000 1.095 160 L CA 1.553 56.373 54.840 -0.034 0.000 0.770 160 L CB -0.462 41.577 42.059 -0.033 0.000 0.914 160 L HN 0.546 nan 8.230 nan 0.000 0.439 161 E N -1.005 119.175 120.200 -0.033 0.000 2.437 161 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 161 E C -0.131 176.454 176.600 -0.026 0.000 1.054 161 E CA 0.019 56.402 56.400 -0.028 0.000 0.874 161 E CB 0.082 29.765 29.700 -0.029 0.000 1.011 161 E HN 0.361 nan 8.360 nan 0.000 0.474 162 N N 1.694 120.378 118.700 -0.027 0.000 2.673 162 N HA 0.090 4.829 4.740 -0.000 0.000 0.265 162 N C -2.003 173.493 175.510 -0.023 0.000 1.709 162 N CA -0.632 52.403 53.050 -0.025 0.000 0.792 162 N CB 1.436 39.906 38.487 -0.028 0.000 1.286 162 N HN 0.187 nan 8.380 nan 0.000 0.506 163 P HA -0.038 nan 4.420 nan 0.000 0.221 163 P C -0.011 177.279 177.300 -0.016 0.000 1.150 163 P CA 0.965 64.054 63.100 -0.019 0.000 0.800 163 P CB 0.698 32.388 31.700 -0.017 0.000 0.787 164 D N 0.930 121.321 120.400 -0.015 0.000 2.317 164 D HA 0.131 4.770 4.640 -0.000 0.000 0.234 164 D C -1.221 175.071 176.300 -0.014 0.000 1.112 164 D CA -1.818 52.174 54.000 -0.013 0.000 0.840 164 D CB 1.761 42.554 40.800 -0.012 0.000 1.078 164 D HN 0.075 nan 8.370 nan 0.000 0.486 165 P HA 0.055 nan 4.420 nan 0.000 0.240 165 P C 0.169 177.461 177.300 -0.012 0.000 1.190 165 P CA 0.005 63.097 63.100 -0.014 0.000 0.781 165 P CB 0.735 32.426 31.700 -0.014 0.000 0.931 166 R N 0.603 121.096 120.500 -0.011 0.000 2.594 166 R HA 0.375 4.715 4.340 -0.000 0.000 0.272 166 R C 1.287 177.582 176.300 -0.009 0.000 1.074 166 R CA -0.115 55.980 56.100 -0.009 0.000 1.105 166 R CB 0.081 30.375 30.300 -0.009 0.000 1.008 166 R HN 0.042 nan 8.270 nan 0.000 0.472 167 G N 0.000 108.795 108.800 -0.008 0.000 5.446 167 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 167 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925