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 4sbv_1_C DATA FIRST_RESID 39 DATA SEQUENCE QAGVSMAPIA QGTMVKLRPP MLRSSMDVTI LSHCELSTEL AVTVTIVVTS DATA SEQUENCE ELVMPFTVGT WLRGVAQNWS KYAWVAIRYT YLPSCPTTTS GAIHMGFQYD DATA SEQUENCE MADTLPVSVN QLSNLKGYVT GPVWEGQSGL cFVNNTKcPD TSRAITIALD DATA SEQUENCE TNEVSEKRYP FKTATDYATA VGVNANIGNI LVPARLVTAM EGGSSKTAVN DATA SEQUENCE TGRLYASYTI RLIEPIAAAL NL 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 176.004 176.000 0.007 0.000 1.003 39 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 39 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 40 A N 0.506 123.330 122.820 0.008 0.000 2.488 40 A HA 0.782 5.102 4.320 0.000 0.000 0.295 40 A C 0.433 178.023 177.584 0.010 0.000 1.045 40 A CA 0.153 52.196 52.037 0.009 0.000 0.703 40 A CB 1.409 20.414 19.000 0.008 0.000 1.271 40 A HN 1.256 nan 8.150 nan 0.000 0.400 41 G N 0.148 108.955 108.800 0.012 0.000 2.256 41 G HA2 0.102 4.062 3.960 0.000 0.000 0.272 41 G HA3 0.102 4.062 3.960 0.000 0.000 0.272 41 G C -0.244 174.664 174.900 0.013 0.000 1.076 41 G CA 0.303 45.411 45.100 0.013 0.000 0.882 41 G HN 1.706 nan 8.290 nan 0.000 0.497 42 V N 0.138 120.060 119.914 0.014 0.000 2.524 42 V HA 0.675 4.795 4.120 0.000 0.000 0.297 42 V C 0.245 176.349 176.094 0.016 0.000 1.035 42 V CA -0.326 61.982 62.300 0.013 0.000 0.867 42 V CB 1.810 33.639 31.823 0.009 0.000 1.004 42 V HN 0.409 nan 8.190 nan 0.000 0.426 43 S N 5.118 120.829 115.700 0.019 0.000 2.718 43 S HA 0.773 5.243 4.470 0.000 0.000 0.300 43 S C -0.512 174.096 174.600 0.014 0.000 1.117 43 S CA -0.710 57.504 58.200 0.024 0.000 1.002 43 S CB 1.494 64.716 63.200 0.036 0.000 1.092 43 S HN 0.647 nan 8.310 nan 0.000 0.542 44 M N 2.265 121.872 119.600 0.012 0.000 2.098 44 M HA 0.332 4.812 4.480 0.000 0.000 0.265 44 M C -0.841 175.452 176.300 -0.011 0.000 0.940 44 M CA -0.561 54.738 55.300 -0.002 0.000 1.007 44 M CB 1.511 34.110 32.600 -0.002 0.000 1.823 44 M HN 0.671 nan 8.290 nan 0.000 0.453 45 A N 5.699 128.499 122.820 -0.034 0.000 2.438 45 A HA 0.606 4.926 4.320 0.000 0.000 0.280 45 A C -1.866 175.660 177.584 -0.097 0.000 1.160 45 A CA -0.731 51.258 52.037 -0.080 0.000 0.821 45 A CB -0.701 18.232 19.000 -0.111 0.000 1.101 45 A HN 0.537 nan 8.150 nan 0.000 0.515 46 P HA 0.278 nan 4.420 nan 0.000 0.277 46 P C 0.494 177.706 177.300 -0.147 0.000 1.271 46 P CA -0.596 62.453 63.100 -0.086 0.000 0.795 46 P CB 0.884 32.559 31.700 -0.041 0.000 1.101 47 I N -1.136 119.369 120.570 -0.109 0.000 3.783 47 I HA 0.293 4.463 4.170 0.000 0.000 0.310 47 I C 0.409 176.464 176.117 -0.104 0.000 1.274 47 I CA 0.091 61.317 61.300 -0.124 0.000 1.294 47 I CB -0.333 37.618 38.000 -0.080 0.000 1.051 47 I HN 0.488 nan 8.210 nan 0.000 0.435 48 A N 0.466 123.249 122.820 -0.063 0.000 2.582 48 A HA 0.521 4.841 4.320 0.000 0.000 0.297 48 A C -0.882 176.717 177.584 0.025 0.000 1.059 48 A CA -0.565 51.466 52.037 -0.010 0.000 0.705 48 A CB 1.057 20.053 19.000 -0.006 0.000 1.279 48 A HN 0.160 nan 8.150 nan 0.000 0.404 49 Q N 0.865 120.709 119.800 0.073 0.000 2.340 49 Q HA 0.509 4.849 4.340 0.000 0.000 0.259 49 Q C 0.275 176.310 176.000 0.059 0.000 0.964 49 Q CA -0.357 55.497 55.803 0.085 0.000 0.900 49 Q CB 1.971 30.798 28.738 0.148 0.000 1.228 49 Q HN 0.942 nan 8.270 nan 0.000 0.449 50 G N 1.481 110.303 108.800 0.037 0.000 2.389 50 G HA2 0.578 4.538 3.960 0.000 0.000 0.317 50 G HA3 0.578 4.538 3.960 0.000 0.000 0.317 50 G C -0.563 174.347 174.900 0.017 0.000 1.137 50 G CA -0.285 44.829 45.100 0.023 0.000 0.870 50 G HN 0.521 nan 8.290 nan 0.000 0.496 51 T N -0.809 113.749 114.554 0.006 0.000 3.172 51 T HA 0.505 4.855 4.350 0.000 0.000 0.320 51 T C -0.676 174.010 174.700 -0.023 0.000 1.085 51 T CA -0.853 61.241 62.100 -0.010 0.000 1.052 51 T CB 1.628 70.487 68.868 -0.016 0.000 1.107 51 T HN 0.237 nan 8.240 nan 0.000 0.458 52 M N 3.131 122.712 119.600 -0.032 0.000 2.044 52 M HA 0.456 4.936 4.480 0.000 0.000 0.333 52 M C -0.400 175.863 176.300 -0.062 0.000 1.004 52 M CA -0.789 54.490 55.300 -0.036 0.000 0.954 52 M CB 1.382 33.967 32.600 -0.026 0.000 1.468 52 M HN 0.538 nan 8.290 nan 0.000 0.414 53 V N 4.228 124.091 119.914 -0.084 0.000 2.555 53 V HA 0.399 4.519 4.120 0.000 0.000 0.286 53 V C -0.073 175.968 176.094 -0.087 0.000 1.044 53 V CA -0.498 61.723 62.300 -0.132 0.000 1.026 53 V CB 0.460 32.152 31.823 -0.219 0.000 0.981 53 V HN 0.801 nan 8.190 nan 0.000 0.480 54 K N 5.118 125.466 120.400 -0.087 0.000 2.675 54 K HA 0.543 4.863 4.320 0.000 0.000 0.224 54 K C -1.033 175.529 176.600 -0.063 0.000 1.003 54 K CA -0.473 55.780 56.287 -0.057 0.000 1.034 54 K CB 0.923 33.396 32.500 -0.045 0.000 1.218 54 K HN 0.413 nan 8.250 nan 0.000 0.507 55 L N 2.500 123.690 121.223 -0.056 0.000 2.483 55 L HA 0.176 4.516 4.340 0.000 0.000 0.276 55 L C 0.578 177.430 176.870 -0.030 0.000 1.213 55 L CA -0.032 54.781 54.840 -0.045 0.000 0.843 55 L CB 0.514 42.561 42.059 -0.020 0.000 1.107 55 L HN 0.588 nan 8.230 nan 0.000 0.487 56 R N 3.481 123.968 120.500 -0.022 0.000 2.404 56 R HA 0.325 4.665 4.340 0.000 0.000 0.291 56 R C -2.114 174.157 176.300 -0.050 0.000 1.025 56 R CA -1.659 54.419 56.100 -0.036 0.000 0.991 56 R CB 0.997 31.270 30.300 -0.045 0.000 1.053 56 R HN 0.375 nan 8.270 nan 0.000 0.479 57 P HA 0.032 nan 4.420 nan 0.000 0.266 57 P C -2.501 174.567 177.300 -0.386 0.000 1.193 57 P CA -0.932 62.029 63.100 -0.232 0.000 0.770 57 P CB -0.207 31.396 31.700 -0.161 0.000 0.836 58 P HA 0.179 nan 4.420 nan 0.000 0.269 58 P C -0.411 176.700 177.300 -0.315 0.000 1.215 58 P CA 0.128 62.729 63.100 -0.832 0.000 0.780 58 P CB 0.526 31.562 31.700 -1.105 0.000 0.898 59 M N 2.780 122.262 119.600 -0.197 0.000 2.134 59 M HA 0.398 4.878 4.480 0.000 0.000 0.310 59 M C -1.886 174.404 176.300 -0.016 0.000 0.966 59 M CA -0.947 54.303 55.300 -0.083 0.000 0.922 59 M CB 0.874 33.431 32.600 -0.072 0.000 1.537 59 M HN 0.141 nan 8.290 nan 0.000 0.424 60 L N 5.375 126.606 121.223 0.014 0.000 2.365 60 L HA 0.720 5.060 4.340 0.000 0.000 0.273 60 L C -0.674 176.214 176.870 0.030 0.000 1.000 60 L CA -0.201 54.664 54.840 0.042 0.000 0.819 60 L CB 1.748 43.864 42.059 0.095 0.000 1.284 60 L HN 0.701 nan 8.230 nan 0.000 0.418 61 R N 2.501 123.013 120.500 0.021 0.000 2.572 61 R HA 0.303 4.643 4.340 0.000 0.000 0.273 61 R C -1.804 174.508 176.300 0.021 0.000 1.168 61 R CA -0.325 55.790 56.100 0.024 0.000 1.021 61 R CB 1.714 32.022 30.300 0.014 0.000 1.249 61 R HN 0.591 nan 8.270 nan 0.000 0.423 62 S N 2.638 118.363 115.700 0.042 0.000 2.465 62 S HA 0.384 4.854 4.470 0.000 0.000 0.279 62 S C -0.091 174.536 174.600 0.046 0.000 1.201 62 S CA -0.159 58.076 58.200 0.058 0.000 1.053 62 S CB 1.014 64.268 63.200 0.090 0.000 0.953 62 S HN 0.651 nan 8.310 nan 0.000 0.488 63 S N 4.981 120.705 115.700 0.040 0.000 3.757 63 S HA 0.365 4.835 4.470 0.000 0.000 0.190 63 S C 1.655 176.281 174.600 0.043 0.000 0.948 63 S CA -0.339 57.882 58.200 0.034 0.000 1.592 63 S CB -0.188 63.028 63.200 0.026 0.000 0.656 63 S HN 0.817 nan 8.310 nan 0.000 0.640 64 M N 1.249 120.873 119.600 0.041 0.000 2.184 64 M HA 0.123 4.603 4.480 0.000 0.000 0.244 64 M C 1.267 177.606 176.300 0.066 0.000 1.141 64 M CA 1.401 56.728 55.300 0.046 0.000 1.161 64 M CB -0.908 31.714 32.600 0.036 0.000 1.237 64 M HN 0.297 nan 8.290 nan 0.000 0.444 65 D N 0.456 120.895 120.400 0.065 0.000 2.305 65 D HA 0.029 4.669 4.640 0.000 0.000 0.206 65 D C 0.640 177.006 176.300 0.110 0.000 0.974 65 D CA 0.183 54.238 54.000 0.091 0.000 0.871 65 D CB 0.096 40.941 40.800 0.076 0.000 0.947 65 D HN 0.212 nan 8.370 nan 0.000 0.516 66 V N -1.132 118.822 119.914 0.067 0.000 2.644 66 V HA 0.554 4.674 4.120 0.000 0.000 0.295 66 V C -0.057 176.047 176.094 0.018 0.000 1.053 66 V CA -0.357 61.964 62.300 0.035 0.000 0.987 66 V CB 1.825 33.655 31.823 0.012 0.000 1.006 66 V HN -0.122 nan 8.190 nan 0.000 0.472 67 T N 6.121 120.628 114.554 -0.080 0.000 2.856 67 T HA 0.660 5.010 4.350 0.000 0.000 0.283 67 T C -0.691 173.896 174.700 -0.188 0.000 1.008 67 T CA -0.331 61.688 62.100 -0.134 0.000 0.997 67 T CB 1.120 69.835 68.868 -0.254 0.000 0.992 67 T HN 0.618 nan 8.240 nan 0.000 0.454 68 I N 4.249 124.756 120.570 -0.105 0.000 2.406 68 I HA 0.493 4.663 4.170 0.000 0.000 0.290 68 I C -0.671 175.417 176.117 -0.048 0.000 0.999 68 I CA -0.945 60.313 61.300 -0.069 0.000 1.124 68 I CB 1.440 39.430 38.000 -0.017 0.000 1.289 68 I HN 0.432 nan 8.210 nan 0.000 0.441 69 L N 5.942 127.155 121.223 -0.018 0.000 2.365 69 L HA 0.692 5.032 4.340 0.000 0.000 0.273 69 L C -0.683 176.233 176.870 0.077 0.000 1.000 69 L CA 0.126 54.996 54.840 0.049 0.000 0.819 69 L CB 2.091 44.203 42.059 0.089 0.000 1.284 69 L HN 0.489 nan 8.230 nan 0.000 0.418 70 S N 3.059 118.764 115.700 0.008 0.000 2.672 70 S HA 0.758 5.228 4.470 0.000 0.000 0.291 70 S C -1.474 173.028 174.600 -0.165 0.000 1.145 70 S CA -0.334 57.810 58.200 -0.094 0.000 1.013 70 S CB 0.487 63.653 63.200 -0.056 0.000 1.017 70 S HN 0.876 nan 8.310 nan 0.000 0.487 71 H N 0.566 119.243 119.070 -0.655 0.000 2.905 71 H HA 0.694 5.250 4.556 0.000 0.000 0.280 71 H C -1.498 173.418 175.328 -0.686 0.000 1.445 71 H CA -0.937 54.751 56.048 -0.601 0.000 1.165 71 H CB 1.440 30.951 29.762 -0.418 0.000 1.857 71 H HN 0.734 nan 8.280 nan 0.000 0.567 72 C N 2.526 121.489 119.300 -0.561 0.000 2.642 72 C HA 0.698 5.158 4.460 0.000 0.000 0.344 72 C C -1.229 173.539 174.990 -0.370 0.000 1.110 72 C CA -0.147 58.682 59.018 -0.314 0.000 1.298 72 C CB 0.095 27.756 27.740 -0.132 0.000 1.827 72 C HN 0.836 nan 8.230 nan 0.000 0.467 73 E N 4.182 124.353 120.200 -0.050 0.000 2.423 73 E HA 0.659 5.009 4.350 0.000 0.000 0.269 73 E C -1.360 175.277 176.600 0.062 0.000 0.948 73 E CA -0.924 55.451 56.400 -0.041 0.000 0.802 73 E CB 1.666 31.349 29.700 -0.028 0.000 1.339 73 E HN 0.667 nan 8.360 nan 0.000 0.445 74 L N 0.402 121.606 121.223 -0.031 0.000 2.350 74 L HA 0.345 4.685 4.340 0.000 0.000 0.275 74 L C 0.427 177.173 176.870 -0.206 0.000 1.099 74 L CA 0.453 55.076 54.840 -0.361 0.000 0.808 74 L CB 1.539 43.300 42.059 -0.496 0.000 1.149 74 L HN 0.675 nan 8.230 nan 0.000 0.442 75 S N 1.651 117.224 115.700 -0.212 0.000 2.591 75 S HA 0.340 4.810 4.470 0.000 0.000 0.235 75 S C 0.524 175.080 174.600 -0.073 0.000 1.074 75 S CA 0.635 58.795 58.200 -0.065 0.000 0.925 75 S CB 0.164 63.407 63.200 0.072 0.000 0.818 75 S HN 0.889 nan 8.310 nan 0.000 0.535 76 T N 1.095 115.582 114.554 -0.112 0.000 2.816 76 T HA 0.523 4.873 4.350 0.000 0.000 0.299 76 T C -1.916 172.722 174.700 -0.103 0.000 1.230 76 T CA -0.636 61.413 62.100 -0.084 0.000 1.007 76 T CB 2.013 70.851 68.868 -0.050 0.000 1.289 76 T HN 0.130 nan 8.240 nan 0.000 0.508 77 E N 0.713 120.873 120.200 -0.067 0.000 2.212 77 E HA 0.662 5.012 4.350 0.000 0.000 0.268 77 E C -1.319 175.269 176.600 -0.020 0.000 0.902 77 E CA -0.737 55.627 56.400 -0.061 0.000 0.779 77 E CB 1.520 31.189 29.700 -0.051 0.000 1.172 77 E HN 0.093 nan 8.360 nan 0.000 0.409 78 L N 1.706 122.933 121.223 0.007 0.000 2.330 78 L HA 0.852 5.192 4.340 0.000 0.000 0.271 78 L C -0.885 176.015 176.870 0.050 0.000 1.013 78 L CA -0.644 54.222 54.840 0.044 0.000 0.816 78 L CB 1.703 43.828 42.059 0.109 0.000 1.287 78 L HN 0.709 nan 8.230 nan 0.000 0.435 79 A N 2.241 125.085 122.820 0.040 0.000 2.520 79 A HA 0.756 5.076 4.320 0.000 0.000 0.298 79 A C -1.475 176.129 177.584 0.032 0.000 1.051 79 A CA -0.450 51.610 52.037 0.039 0.000 0.690 79 A CB 1.552 20.568 19.000 0.027 0.000 1.281 79 A HN 0.365 nan 8.150 nan 0.000 0.402 80 V N 0.588 120.524 119.914 0.036 0.000 2.834 80 V HA 0.857 4.977 4.120 0.000 0.000 0.313 80 V C 0.531 176.640 176.094 0.025 0.000 1.060 80 V CA 0.186 62.503 62.300 0.029 0.000 0.989 80 V CB 2.023 33.866 31.823 0.035 0.000 1.041 80 V HN 1.165 nan 8.190 nan 0.000 0.459 81 T N 1.332 115.898 114.554 0.020 0.000 2.864 81 T HA 0.280 4.630 4.350 0.000 0.000 0.299 81 T C 0.711 175.420 174.700 0.016 0.000 1.166 81 T CA 0.004 62.114 62.100 0.016 0.000 1.007 81 T CB 1.739 70.613 68.868 0.010 0.000 1.219 81 T HN 0.291 nan 8.240 nan 0.000 0.506 82 V N 2.134 122.056 119.914 0.014 0.000 2.511 82 V HA -0.028 4.092 4.120 0.000 0.000 0.257 82 V C 1.387 177.486 176.094 0.008 0.000 1.088 82 V CA 2.617 64.924 62.300 0.012 0.000 1.098 82 V CB -0.389 31.440 31.823 0.009 0.000 0.674 82 V HN 0.968 nan 8.190 nan 0.000 0.470 83 T N -1.852 112.705 114.554 0.005 0.000 2.926 83 T HA 0.445 4.795 4.350 0.000 0.000 0.289 83 T C -0.304 174.392 174.700 -0.006 0.000 1.054 83 T CA -0.636 61.462 62.100 -0.002 0.000 1.015 83 T CB 1.352 70.217 68.868 -0.004 0.000 1.167 83 T HN 0.022 nan 8.240 nan 0.000 0.526 84 I N 2.170 122.730 120.570 -0.017 0.000 2.892 84 I HA 0.248 4.418 4.170 0.000 0.000 0.287 84 I C -0.667 175.437 176.117 -0.022 0.000 1.205 84 I CA 0.312 61.596 61.300 -0.027 0.000 1.409 84 I CB 1.110 39.081 38.000 -0.049 0.000 1.367 84 I HN 0.246 nan 8.210 nan 0.000 0.597 85 V N 6.767 126.667 119.914 -0.023 0.000 2.663 85 V HA 0.137 4.257 4.120 0.000 0.000 0.286 85 V C -0.499 175.580 176.094 -0.025 0.000 1.085 85 V CA -0.562 61.726 62.300 -0.019 0.000 0.916 85 V CB 1.915 33.732 31.823 -0.010 0.000 1.039 85 V HN 0.375 nan 8.190 nan 0.000 0.453 86 V N 4.167 124.063 119.914 -0.030 0.000 2.333 86 V HA 0.538 4.658 4.120 0.000 0.000 0.274 86 V C 0.600 176.675 176.094 -0.033 0.000 1.028 86 V CA -0.027 62.252 62.300 -0.036 0.000 0.851 86 V CB 1.655 33.454 31.823 -0.041 0.000 1.000 86 V HN 0.912 nan 8.190 nan 0.000 0.456 87 T N 3.184 117.715 114.554 -0.038 0.000 2.936 87 T HA 0.780 5.130 4.350 0.000 0.000 0.282 87 T C -0.165 174.501 174.700 -0.057 0.000 1.003 87 T CA 0.099 62.175 62.100 -0.040 0.000 1.005 87 T CB 1.750 70.595 68.868 -0.037 0.000 1.097 87 T HN 1.036 nan 8.240 nan 0.000 0.532 88 S N 1.231 116.896 115.700 -0.059 0.000 2.552 88 S HA 0.596 5.066 4.470 0.000 0.000 0.272 88 S C -1.720 172.833 174.600 -0.077 0.000 1.150 88 S CA -0.874 57.278 58.200 -0.080 0.000 0.849 88 S CB 1.911 65.075 63.200 -0.060 0.000 1.113 88 S HN 0.863 nan 8.310 nan 0.000 0.458 89 E N 1.357 121.491 120.200 -0.110 0.000 2.256 89 E HA 0.499 4.849 4.350 0.000 0.000 0.268 89 E C -1.120 175.431 176.600 -0.082 0.000 0.877 89 E CA -0.598 55.742 56.400 -0.100 0.000 0.757 89 E CB 1.565 31.159 29.700 -0.177 0.000 1.183 89 E HN 0.727 nan 8.360 nan 0.000 0.418 90 L N 4.454 125.639 121.223 -0.064 0.000 2.530 90 L HA 0.108 4.448 4.340 0.000 0.000 0.273 90 L C -0.115 176.739 176.870 -0.028 0.000 1.141 90 L CA -0.259 54.533 54.840 -0.080 0.000 0.905 90 L CB 0.512 42.467 42.059 -0.173 0.000 1.202 90 L HN 0.477 nan 8.230 nan 0.000 0.473 91 V N 5.860 125.777 119.914 0.005 0.000 1.935 91 V HA 0.021 4.141 4.120 0.000 0.000 0.262 91 V C 0.587 176.800 176.094 0.199 0.000 1.726 91 V CA 0.217 62.557 62.300 0.066 0.000 1.656 91 V CB -0.624 31.189 31.823 -0.016 0.000 1.532 91 V HN 0.710 nan 8.190 nan 0.000 0.509 92 M N 2.457 122.136 119.600 0.131 0.000 2.578 92 M HA 0.574 5.054 4.480 0.000 0.000 0.321 92 M C -1.938 174.361 176.300 -0.002 0.000 1.182 92 M CA -2.002 53.328 55.300 0.050 0.000 0.965 92 M CB 2.799 35.331 32.600 -0.113 0.000 1.694 92 M HN -0.028 nan 8.290 nan 0.000 0.461 93 P HA -0.135 nan 4.420 nan 0.000 0.222 93 P C 1.192 178.399 177.300 -0.156 0.000 1.147 93 P CA 1.447 64.363 63.100 -0.308 0.000 0.790 93 P CB -0.235 31.090 31.700 -0.625 0.000 0.780 94 F N 0.657 120.387 119.950 -0.367 0.000 2.234 94 F HA -0.041 4.486 4.527 0.000 0.000 0.296 94 F C 2.040 177.781 175.800 -0.098 0.000 1.089 94 F CA 1.282 59.154 58.000 -0.213 0.000 1.343 94 F CB -0.403 38.410 39.000 -0.312 0.000 1.040 94 F HN -0.188 nan 8.300 nan 0.000 0.498 95 T N -0.312 114.365 114.554 0.206 0.000 3.014 95 T HA -0.037 4.313 4.350 0.000 0.000 0.263 95 T C 1.964 176.698 174.700 0.057 0.000 1.078 95 T CA 1.102 63.287 62.100 0.142 0.000 1.135 95 T CB -0.054 68.855 68.868 0.067 0.000 0.895 95 T HN 0.072 nan 8.240 nan 0.000 0.480 96 V N 0.302 120.230 119.914 0.023 0.000 2.407 96 V HA 0.261 4.381 4.120 0.000 0.000 0.245 96 V C 1.351 177.429 176.094 -0.026 0.000 1.041 96 V CA 1.142 63.445 62.300 0.006 0.000 1.040 96 V CB -0.369 31.416 31.823 -0.065 0.000 0.671 96 V HN 0.489 nan 8.190 nan 0.000 0.455 97 G N -1.197 107.570 108.800 -0.056 0.000 2.696 97 G HA2 0.445 4.405 3.960 0.000 0.000 0.295 97 G HA3 0.445 4.405 3.960 0.000 0.000 0.295 97 G C 0.430 175.331 174.900 0.001 0.000 1.398 97 G CA 0.462 45.566 45.100 0.007 0.000 0.920 97 G HN 0.083 nan 8.290 nan 0.000 0.492 98 T N -1.541 113.041 114.554 0.047 0.000 2.915 98 T HA -0.121 4.229 4.350 0.000 0.000 0.269 98 T C 1.592 176.363 174.700 0.119 0.000 1.071 98 T CA 1.337 63.458 62.100 0.035 0.000 1.132 98 T CB 0.032 68.936 68.868 0.060 0.000 0.878 98 T HN 0.499 nan 8.240 nan 0.000 0.479 99 W N 1.067 122.383 121.300 0.026 0.000 2.633 99 W HA 0.324 4.984 4.660 0.000 0.000 0.295 99 W C 1.892 178.465 176.519 0.089 0.000 1.133 99 W CA -0.263 57.134 57.345 0.086 0.000 1.490 99 W CB -0.702 28.864 29.460 0.176 0.000 1.127 99 W HN 0.046 nan 8.180 nan 0.000 0.538 100 L N 2.578 124.023 121.223 0.371 0.000 2.026 100 L HA -0.354 3.986 4.340 0.000 0.000 0.231 100 L C 2.799 179.667 176.870 -0.002 0.000 1.095 100 L CA 3.271 58.212 54.840 0.167 0.000 0.810 100 L CB -1.592 40.453 42.059 -0.023 0.000 0.909 100 L HN 0.316 nan 8.230 nan 0.000 0.444 101 R N -0.872 119.604 120.500 -0.039 0.000 2.140 101 R HA -0.184 4.156 4.340 0.000 0.000 0.250 101 R C 2.054 178.342 176.300 -0.019 0.000 1.150 101 R CA 1.981 58.067 56.100 -0.024 0.000 0.966 101 R CB -1.609 28.437 30.300 -0.423 0.000 0.869 101 R HN 0.526 nan 8.270 nan 0.000 0.445 102 G N 0.774 109.481 108.800 -0.154 0.000 2.422 102 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 102 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 102 G C 1.486 176.241 174.900 -0.241 0.000 1.140 102 G CA 0.826 45.808 45.100 -0.196 0.000 0.775 102 G HN 0.363 nan 8.290 nan 0.000 0.545 103 V N -0.331 119.398 119.914 -0.309 0.000 2.436 103 V HA 0.385 4.505 4.120 0.000 0.000 0.240 103 V C 2.872 178.983 176.094 0.029 0.000 1.040 103 V CA 1.664 63.834 62.300 -0.217 0.000 1.052 103 V CB -0.620 30.930 31.823 -0.455 0.000 0.707 103 V HN 0.346 nan 8.190 nan 0.000 0.469 104 A N -0.092 122.740 122.820 0.020 0.000 2.093 104 A HA -0.335 3.985 4.320 0.000 0.000 0.222 104 A C 2.260 179.752 177.584 -0.153 0.000 1.162 104 A CA 2.375 54.468 52.037 0.094 0.000 0.655 104 A CB -0.873 18.228 19.000 0.168 0.000 0.805 104 A HN 0.828 nan 8.150 nan 0.000 0.461 105 Q N -0.434 119.083 119.800 -0.473 0.000 2.436 105 Q HA -0.102 4.238 4.340 0.000 0.000 0.209 105 Q C 0.964 176.665 176.000 -0.498 0.000 0.965 105 Q CA 1.302 56.474 55.803 -1.052 0.000 0.910 105 Q CB -0.173 28.217 28.738 -0.580 0.000 0.980 105 Q HN 0.775 nan 8.270 nan 0.000 0.491 106 N N -0.663 117.910 118.700 -0.212 0.000 2.461 106 N HA -0.001 4.740 4.740 0.000 0.000 0.188 106 N C -1.112 174.175 175.510 -0.372 0.000 1.134 106 N CA 0.252 53.111 53.050 -0.318 0.000 0.878 106 N CB 0.350 38.560 38.487 -0.461 0.000 0.972 106 N HN 0.222 nan 8.380 nan 0.000 0.456 107 W N -0.410 120.766 121.300 -0.207 0.000 2.785 107 W HA 0.284 4.944 4.660 0.000 0.000 0.333 107 W C 0.760 177.247 176.519 -0.054 0.000 1.062 107 W CA -0.881 56.405 57.345 -0.098 0.000 1.233 107 W CB 1.633 31.065 29.460 -0.047 0.000 1.413 107 W HN -0.113 nan 8.180 nan 0.000 0.489 108 S N 1.896 117.717 115.700 0.202 0.000 2.353 108 S HA -0.112 4.358 4.470 0.000 0.000 0.222 108 S C 0.291 175.021 174.600 0.217 0.000 1.035 108 S CA 1.349 59.647 58.200 0.163 0.000 1.025 108 S CB 0.069 63.332 63.200 0.104 0.000 0.902 108 S HN 0.307 nan 8.310 nan 0.000 0.440 109 K N -0.286 120.230 120.400 0.193 0.000 2.502 109 K HA 0.485 4.805 4.320 0.000 0.000 0.257 109 K C -1.323 175.322 176.600 0.074 0.000 0.938 109 K CA -0.772 55.576 56.287 0.102 0.000 0.819 109 K CB 2.058 34.545 32.500 -0.021 0.000 1.333 109 K HN 0.310 nan 8.250 nan 0.000 0.434 110 Y N -1.205 119.109 120.300 0.023 0.000 2.753 110 Y HA 0.907 5.457 4.550 0.000 0.000 0.324 110 Y C -1.000 174.847 175.900 -0.089 0.000 1.147 110 Y CA -1.475 56.569 58.100 -0.093 0.000 1.173 110 Y CB 1.381 39.690 38.460 -0.252 0.000 1.361 110 Y HN 0.558 nan 8.280 nan 0.000 0.545 111 A N -0.011 122.826 122.820 0.029 0.000 2.459 111 A HA 0.494 4.814 4.320 0.000 0.000 0.296 111 A C -1.961 175.678 177.584 0.092 0.000 1.039 111 A CA -0.848 51.204 52.037 0.025 0.000 0.698 111 A CB 0.262 19.283 19.000 0.036 0.000 1.261 111 A HN 0.807 nan 8.150 nan 0.000 0.405 112 W N 1.732 123.165 121.300 0.221 0.000 2.150 112 W HA 0.413 5.073 4.660 -0.000 0.000 0.341 112 W C 0.880 177.454 176.519 0.092 0.000 1.276 112 W CA -0.045 57.377 57.345 0.129 0.000 1.238 112 W CB 1.145 30.640 29.460 0.059 0.000 1.128 112 W HN 0.419 nan 8.180 nan 0.000 0.581 113 V N 1.482 121.633 119.914 0.396 0.000 3.473 113 V HA 0.456 4.576 4.120 0.000 0.000 0.253 113 V C 0.250 176.456 176.094 0.186 0.000 1.340 113 V CA 0.308 62.744 62.300 0.227 0.000 1.103 113 V CB 0.017 31.942 31.823 0.170 0.000 0.881 113 V HN 0.576 nan 8.190 nan 0.000 0.451 114 A N 0.453 123.408 122.820 0.225 0.000 2.573 114 A HA 0.779 5.099 4.320 0.000 0.000 0.299 114 A C -1.818 175.793 177.584 0.046 0.000 1.060 114 A CA -0.205 51.903 52.037 0.120 0.000 0.736 114 A CB 1.677 20.741 19.000 0.106 0.000 1.280 114 A HN 0.323 nan 8.150 nan 0.000 0.401 115 I N 0.962 121.462 120.570 -0.116 0.000 2.649 115 I HA 0.711 4.881 4.170 0.000 0.000 0.289 115 I C -0.907 175.090 176.117 -0.201 0.000 1.222 115 I CA -0.119 60.989 61.300 -0.319 0.000 1.046 115 I CB 1.479 38.968 38.000 -0.852 0.000 1.272 115 I HN 0.757 nan 8.210 nan 0.000 0.425 116 R N 5.611 125.970 120.500 -0.235 0.000 2.621 116 R HA 0.554 4.894 4.340 0.000 0.000 0.292 116 R C -2.029 174.103 176.300 -0.281 0.000 0.969 116 R CA -0.627 55.392 56.100 -0.135 0.000 0.887 116 R CB 1.588 31.887 30.300 -0.002 0.000 1.180 116 R HN 0.618 nan 8.270 nan 0.000 0.450 117 Y N 1.505 121.793 120.300 -0.021 0.000 2.328 117 Y HA 0.338 4.888 4.550 0.000 0.000 0.337 117 Y C 0.333 176.192 175.900 -0.068 0.000 0.966 117 Y CA -0.352 57.727 58.100 -0.036 0.000 1.136 117 Y CB 2.389 40.806 38.460 -0.071 0.000 1.170 117 Y HN 0.442 nan 8.280 nan 0.000 0.470 118 T N 3.183 117.801 114.554 0.108 0.000 2.912 118 T HA 0.424 4.774 4.350 0.000 0.000 0.299 118 T C -1.754 173.036 174.700 0.151 0.000 1.052 118 T CA -0.555 61.564 62.100 0.032 0.000 0.996 118 T CB 0.771 69.576 68.868 -0.105 0.000 1.070 118 T HN 0.494 nan 8.240 nan 0.000 0.465 119 Y N 4.099 124.397 120.300 -0.004 0.000 2.419 119 Y HA 0.784 5.334 4.550 0.000 0.000 0.328 119 Y C -1.351 174.573 175.900 0.040 0.000 1.162 119 Y CA -0.993 57.119 58.100 0.020 0.000 1.174 119 Y CB 1.130 39.549 38.460 -0.069 0.000 1.228 119 Y HN 0.730 nan 8.280 nan 0.000 0.473 120 L N 6.814 127.448 121.223 -0.982 0.000 2.482 120 L HA 0.476 4.816 4.340 0.000 0.000 0.263 120 L C -2.640 173.876 176.870 -0.591 0.000 0.957 120 L CA -2.072 52.509 54.840 -0.432 0.000 0.836 120 L CB 2.693 44.669 42.059 -0.138 0.000 1.324 120 L HN 0.503 nan 8.230 nan 0.000 0.406 121 P HA 0.228 nan 4.420 nan 0.000 0.276 121 P C -0.380 176.933 177.300 0.023 0.000 1.244 121 P CA -0.254 62.883 63.100 0.062 0.000 0.801 121 P CB 2.309 34.161 31.700 0.254 0.000 1.006 122 S N -0.515 115.222 115.700 0.062 0.000 2.691 122 S HA 0.133 4.603 4.470 0.000 0.000 0.258 122 S C 0.712 175.354 174.600 0.070 0.000 1.078 122 S CA -0.162 58.065 58.200 0.046 0.000 1.000 122 S CB -0.252 62.961 63.200 0.021 0.000 0.942 122 S HN 0.701 nan 8.310 nan 0.000 0.521 123 C N 3.510 122.873 119.300 0.105 0.000 2.362 123 C HA 0.722 5.182 4.460 0.000 0.000 0.363 123 C C -2.295 172.762 174.990 0.112 0.000 1.220 123 C CA -2.424 56.654 59.018 0.102 0.000 2.379 123 C CB 0.410 28.225 27.740 0.125 0.000 2.351 123 C HN 0.260 nan 8.230 nan 0.000 0.582 124 P HA 0.159 nan 4.420 nan 0.000 0.274 124 P C 0.305 177.577 177.300 -0.047 0.000 1.237 124 P CA 0.223 63.325 63.100 0.003 0.000 0.793 124 P CB 0.478 32.163 31.700 -0.025 0.000 0.977 125 T N -1.774 112.635 114.554 -0.242 0.000 3.928 125 T HA 0.056 4.406 4.350 0.000 0.000 0.247 125 T C 1.043 175.373 174.700 -0.616 0.000 0.955 125 T CA 0.517 62.135 62.100 -0.804 0.000 0.935 125 T CB -1.692 66.562 68.868 -1.024 0.000 1.180 125 T HN 0.638 nan 8.240 nan 0.000 0.660 126 T N -3.670 110.731 114.554 -0.255 0.000 3.009 126 T HA 0.129 4.479 4.350 0.000 0.000 0.267 126 T C 0.687 175.384 174.700 -0.005 0.000 0.942 126 T CA -0.353 61.669 62.100 -0.129 0.000 0.883 126 T CB -0.164 68.650 68.868 -0.090 0.000 1.192 126 T HN 0.378 nan 8.240 nan 0.000 0.524 127 T N 3.383 117.975 114.554 0.063 0.000 2.930 127 T HA 0.491 4.841 4.350 0.000 0.000 0.306 127 T C -0.035 174.782 174.700 0.195 0.000 1.045 127 T CA -0.403 61.778 62.100 0.134 0.000 1.134 127 T CB 0.974 69.937 68.868 0.159 0.000 0.961 127 T HN 0.323 nan 8.240 nan 0.000 0.545 128 S N 1.193 116.972 115.700 0.133 0.000 2.565 128 S HA 0.825 5.295 4.470 0.000 0.000 0.290 128 S C 0.487 175.143 174.600 0.092 0.000 1.150 128 S CA -0.537 57.738 58.200 0.124 0.000 1.058 128 S CB 1.515 64.764 63.200 0.081 0.000 1.032 128 S HN 1.352 nan 8.310 nan 0.000 0.510 129 G N 0.192 109.035 108.800 0.071 0.000 2.841 129 G HA2 0.487 4.447 3.960 0.000 0.000 0.684 129 G HA3 0.487 4.447 3.960 0.000 0.000 0.684 129 G C -0.725 174.152 174.900 -0.038 0.000 1.273 129 G CA -0.465 44.652 45.100 0.028 0.000 0.811 129 G HN 1.031 nan 8.290 nan 0.000 0.631 130 A N 1.445 124.235 122.820 -0.050 0.000 2.468 130 A HA 0.980 5.300 4.320 0.000 0.000 0.270 130 A C -0.101 177.349 177.584 -0.222 0.000 1.217 130 A CA -0.356 51.558 52.037 -0.204 0.000 0.908 130 A CB 1.576 20.428 19.000 -0.246 0.000 1.423 130 A HN 2.068 nan 8.150 nan 0.000 0.459 131 I N -0.955 119.330 120.570 -0.474 0.000 2.785 131 I HA 0.576 4.746 4.170 0.000 0.000 0.302 131 I C -1.448 174.227 176.117 -0.738 0.000 1.069 131 I CA -0.618 60.432 61.300 -0.416 0.000 1.045 131 I CB 1.826 39.535 38.000 -0.485 0.000 1.236 131 I HN 0.749 nan 8.210 nan 0.000 0.429 132 H N 7.317 126.254 119.070 -0.222 0.000 2.865 132 H HA 0.532 5.088 4.556 0.000 0.000 0.362 132 H C -1.160 174.038 175.328 -0.217 0.000 1.114 132 H CA -0.790 55.126 56.048 -0.220 0.000 1.208 132 H CB 2.239 31.992 29.762 -0.015 0.000 1.727 132 H HN 0.612 nan 8.280 nan 0.000 0.534 133 M N 0.886 120.371 119.600 -0.191 0.000 2.569 133 M HA 0.806 5.286 4.480 0.000 0.000 0.279 133 M C -1.319 174.847 176.300 -0.223 0.000 1.253 133 M CA -0.758 54.413 55.300 -0.216 0.000 0.867 133 M CB 3.289 35.718 32.600 -0.286 0.000 1.727 133 M HN 0.703 nan 8.290 nan 0.000 0.467 134 G N 0.978 109.610 108.800 -0.280 0.000 2.559 134 G HA2 0.656 4.616 3.960 0.000 0.000 0.291 134 G HA3 0.656 4.616 3.960 0.000 0.000 0.291 134 G C -2.392 172.295 174.900 -0.357 0.000 1.424 134 G CA -0.818 44.141 45.100 -0.235 0.000 0.786 134 G HN 0.709 nan 8.290 nan 0.000 0.485 135 F N -0.128 119.779 119.950 -0.071 0.000 2.483 135 F HA 0.690 5.217 4.527 0.000 0.000 0.329 135 F C 0.647 176.238 175.800 -0.349 0.000 1.064 135 F CA -0.604 57.243 58.000 -0.256 0.000 0.986 135 F CB 2.296 41.138 39.000 -0.263 0.000 1.218 135 F HN 0.169 nan 8.300 nan 0.000 0.484 136 Q N 0.778 120.364 119.800 -0.358 0.000 2.421 136 Q HA 0.313 4.653 4.340 0.000 0.000 0.280 136 Q C -1.299 174.345 176.000 -0.593 0.000 1.085 136 Q CA -0.634 54.983 55.803 -0.309 0.000 0.807 136 Q CB 2.752 31.439 28.738 -0.084 0.000 1.405 136 Q HN 0.739 nan 8.270 nan 0.000 0.419 137 Y N -1.138 119.208 120.300 0.078 0.000 2.435 137 Y HA 0.114 4.664 4.550 0.000 0.000 0.270 137 Y C 0.062 176.006 175.900 0.074 0.000 1.093 137 Y CA -0.479 57.662 58.100 0.069 0.000 1.226 137 Y CB 0.903 39.396 38.460 0.055 0.000 1.289 137 Y HN 0.548 nan 8.280 nan 0.000 0.529 138 D N 0.660 121.183 120.400 0.204 0.000 2.396 138 D HA 0.123 4.763 4.640 0.000 0.000 0.225 138 D C 1.119 177.484 176.300 0.109 0.000 1.121 138 D CA -0.050 54.034 54.000 0.141 0.000 0.853 138 D CB 0.820 41.689 40.800 0.115 0.000 1.043 138 D HN -0.039 nan 8.370 nan 0.000 0.500 139 M N 2.962 122.631 119.600 0.115 0.000 2.623 139 M HA -0.074 4.406 4.480 0.000 0.000 0.258 139 M C 1.332 177.677 176.300 0.075 0.000 1.067 139 M CA 0.602 55.966 55.300 0.107 0.000 1.068 139 M CB -1.032 31.657 32.600 0.148 0.000 1.409 139 M HN 0.582 nan 8.290 nan 0.000 0.504 140 A N -0.976 121.880 122.820 0.061 0.000 2.308 140 A HA 0.078 4.398 4.320 0.000 0.000 0.217 140 A C 0.265 177.871 177.584 0.037 0.000 1.216 140 A CA -0.125 51.937 52.037 0.041 0.000 0.864 140 A CB -0.026 18.996 19.000 0.036 0.000 0.902 140 A HN 0.214 nan 8.150 nan 0.000 0.499 141 D N 1.586 122.013 120.400 0.045 0.000 2.256 141 D HA 0.313 4.953 4.640 0.000 0.000 0.250 141 D C 0.565 176.880 176.300 0.025 0.000 1.093 141 D CA 0.378 54.400 54.000 0.037 0.000 0.882 141 D CB 1.501 42.331 40.800 0.050 0.000 1.185 141 D HN 0.338 nan 8.370 nan 0.000 0.437 142 T N -0.221 114.343 114.554 0.017 0.000 2.918 142 T HA 0.306 4.656 4.350 0.000 0.000 0.302 142 T C 0.819 175.521 174.700 0.003 0.000 1.045 142 T CA -0.744 61.361 62.100 0.008 0.000 1.114 142 T CB 0.439 69.309 68.868 0.003 0.000 0.965 142 T HN 0.194 nan 8.240 nan 0.000 0.540 143 L N 3.499 124.719 121.223 -0.004 0.000 2.467 143 L HA 0.331 4.671 4.340 0.000 0.000 0.270 143 L C -1.397 175.462 176.870 -0.019 0.000 1.205 143 L CA -1.987 52.845 54.840 -0.013 0.000 0.828 143 L CB -0.153 41.894 42.059 -0.019 0.000 1.101 143 L HN 0.614 nan 8.230 nan 0.000 0.479 144 P HA 0.053 nan 4.420 nan 0.000 0.272 144 P C 0.090 177.364 177.300 -0.044 0.000 1.223 144 P CA -0.221 62.857 63.100 -0.037 0.000 0.784 144 P CB 1.301 32.973 31.700 -0.046 0.000 0.923 145 V N -1.927 117.958 119.914 -0.048 0.000 3.432 145 V HA 0.242 4.362 4.120 0.000 0.000 0.298 145 V C 0.685 176.740 176.094 -0.065 0.000 1.464 145 V CA 0.105 62.375 62.300 -0.050 0.000 1.046 145 V CB -0.125 31.676 31.823 -0.037 0.000 0.887 145 V HN 0.670 nan 8.190 nan 0.000 0.441 146 S N -0.739 114.914 115.700 -0.079 0.000 2.568 146 S HA 0.599 5.069 4.470 0.000 0.000 0.293 146 S C 0.572 175.088 174.600 -0.141 0.000 1.089 146 S CA 0.000 58.142 58.200 -0.097 0.000 0.945 146 S CB 2.416 65.570 63.200 -0.077 0.000 1.077 146 S HN -0.066 nan 8.310 nan 0.000 0.485 147 V N 3.838 123.647 119.914 -0.175 0.000 2.358 147 V HA -0.103 4.017 4.120 0.000 0.000 0.246 147 V C 2.539 178.505 176.094 -0.213 0.000 1.047 147 V CA 2.398 64.540 62.300 -0.264 0.000 1.035 147 V CB -1.393 30.241 31.823 -0.316 0.000 0.658 147 V HN 0.966 nan 8.190 nan 0.000 0.452 148 N N 0.095 118.703 118.700 -0.155 0.000 2.037 148 N HA -0.287 4.453 4.740 0.000 0.000 0.196 148 N C 1.926 177.338 175.510 -0.164 0.000 1.034 148 N CA 2.277 55.242 53.050 -0.142 0.000 0.861 148 N CB -0.199 38.230 38.487 -0.096 0.000 1.039 148 N HN 0.521 nan 8.380 nan 0.000 0.427 149 Q N -0.632 119.090 119.800 -0.130 0.000 2.014 149 Q HA -0.169 4.171 4.340 0.000 0.000 0.207 149 Q C 1.946 177.868 176.000 -0.130 0.000 0.993 149 Q CA 1.377 57.115 55.803 -0.108 0.000 0.850 149 Q CB -0.315 28.374 28.738 -0.082 0.000 0.916 149 Q HN 0.413 nan 8.270 nan 0.000 0.417 150 L N 0.874 122.010 121.223 -0.146 0.000 2.127 150 L HA -0.166 4.174 4.340 0.000 0.000 0.211 150 L C 2.221 178.945 176.870 -0.245 0.000 1.089 150 L CA 2.331 57.100 54.840 -0.118 0.000 0.757 150 L CB -1.106 40.904 42.059 -0.083 0.000 0.899 150 L HN 0.334 nan 8.230 nan 0.000 0.434 151 S N -0.658 114.727 115.700 -0.524 0.000 2.595 151 S HA -0.058 4.412 4.470 0.000 0.000 0.235 151 S C 1.031 175.299 174.600 -0.552 0.000 0.974 151 S CA 0.600 58.127 58.200 -1.121 0.000 0.942 151 S CB -0.500 62.155 63.200 -0.908 0.000 0.766 151 S HN 0.617 nan 8.310 nan 0.000 0.536 152 N N 0.551 119.107 118.700 -0.240 0.000 2.204 152 N HA 0.250 4.990 4.740 0.000 0.000 0.219 152 N C -0.627 174.888 175.510 0.008 0.000 1.151 152 N CA -0.274 52.720 53.050 -0.094 0.000 0.867 152 N CB 0.172 38.621 38.487 -0.064 0.000 1.043 152 N HN 0.288 nan 8.380 nan 0.000 0.516 153 L N 1.380 122.626 121.223 0.038 0.000 2.456 153 L HA 0.156 4.496 4.340 0.000 0.000 0.257 153 L C 1.841 178.822 176.870 0.184 0.000 1.162 153 L CA 0.094 55.008 54.840 0.123 0.000 0.808 153 L CB 0.616 42.738 42.059 0.104 0.000 1.136 153 L HN -0.155 nan 8.230 nan 0.000 0.466 154 K N 1.517 122.073 120.400 0.261 0.000 1.987 154 K HA -0.107 4.213 4.320 0.000 0.000 0.216 154 K C 0.940 177.705 176.600 0.276 0.000 1.051 154 K CA 1.694 58.165 56.287 0.307 0.000 0.942 154 K CB -0.553 32.239 32.500 0.488 0.000 0.722 154 K HN 0.803 nan 8.250 nan 0.000 0.444 155 G N 0.381 109.320 108.800 0.232 0.000 3.782 155 G HA2 -0.018 3.942 3.960 0.000 0.000 0.288 155 G HA3 -0.018 3.942 3.960 0.000 0.000 0.288 155 G C -0.332 174.565 174.900 -0.005 0.000 1.300 155 G CA -0.496 44.660 45.100 0.094 0.000 1.261 155 G HN 0.320 nan 8.290 nan 0.000 0.591 156 Y N 1.030 121.316 120.300 -0.023 0.000 2.865 156 Y HA 0.182 4.732 4.550 0.000 0.000 0.338 156 Y C -0.084 175.776 175.900 -0.067 0.000 1.269 156 Y CA 0.603 58.675 58.100 -0.046 0.000 1.585 156 Y CB 0.501 38.955 38.460 -0.011 0.000 1.224 156 Y HN 0.142 nan 8.280 nan 0.000 0.554 157 V N 6.405 125.781 119.914 -0.897 0.000 2.932 157 V HA 0.685 4.805 4.120 0.000 0.000 0.307 157 V C -0.998 174.547 176.094 -0.915 0.000 1.147 157 V CA 0.118 61.989 62.300 -0.714 0.000 0.951 157 V CB 2.581 34.159 31.823 -0.409 0.000 1.031 157 V HN 0.894 nan 8.190 nan 0.000 0.426 158 T N 3.308 117.422 114.554 -0.732 0.000 2.853 158 T HA 0.889 5.239 4.350 0.000 0.000 0.311 158 T C -0.629 173.737 174.700 -0.556 0.000 1.307 158 T CA 0.184 61.841 62.100 -0.738 0.000 1.019 158 T CB 1.612 70.056 68.868 -0.706 0.000 1.264 158 T HN 1.899 nan 8.240 nan 0.000 0.497 159 G N 2.733 111.175 108.800 -0.596 0.000 2.556 159 G HA2 0.594 4.554 3.960 0.000 0.000 0.294 159 G HA3 0.594 4.554 3.960 0.000 0.000 0.294 159 G C -3.414 171.144 174.900 -0.570 0.000 1.516 159 G CA -0.903 43.885 45.100 -0.519 0.000 0.824 159 G HN 0.608 nan 8.290 nan 0.000 0.535 160 P HA 0.048 nan 4.420 nan 0.000 0.267 160 P C 1.103 177.960 177.300 -0.739 0.000 1.200 160 P CA -0.078 62.594 63.100 -0.714 0.000 0.772 160 P CB 1.595 32.666 31.700 -1.047 0.000 0.855 161 V N 3.325 122.960 119.914 -0.465 0.000 3.241 161 V HA -0.117 4.003 4.120 0.000 0.000 0.269 161 V C 1.420 177.514 176.094 0.000 0.000 1.151 161 V CA 1.181 63.348 62.300 -0.222 0.000 1.158 161 V CB -1.127 30.663 31.823 -0.056 0.000 0.764 161 V HN 0.683 nan 8.190 nan 0.000 0.508 162 W N -0.746 120.569 121.300 0.026 0.000 3.177 162 W HA 0.362 5.022 4.660 0.000 0.000 0.309 162 W C 0.739 177.302 176.519 0.073 0.000 1.224 162 W CA -0.277 57.105 57.345 0.062 0.000 1.718 162 W CB -0.139 29.339 29.460 0.029 0.000 1.078 162 W HN 0.257 nan 8.180 nan 0.000 0.618 163 E N 0.627 120.725 120.200 -0.169 0.000 2.322 163 E HA 0.434 4.784 4.350 0.000 0.000 0.257 163 E C 1.012 177.651 176.600 0.065 0.000 1.155 163 E CA 1.153 57.476 56.400 -0.128 0.000 0.936 163 E CB 1.099 30.506 29.700 -0.488 0.000 1.130 163 E HN 0.168 nan 8.360 nan 0.000 0.465 164 G N 0.939 109.778 108.800 0.065 0.000 2.485 164 G HA2 -0.242 3.718 3.960 0.000 0.000 0.181 164 G HA3 -0.242 3.718 3.960 0.000 0.000 0.181 164 G C 0.505 175.467 174.900 0.104 0.000 0.999 164 G CA 0.362 45.545 45.100 0.139 0.000 0.721 164 G HN 0.515 nan 8.290 nan 0.000 0.486 165 Q N 0.906 120.760 119.800 0.090 0.000 2.515 165 Q HA 0.397 4.737 4.340 0.000 0.000 0.214 165 Q C 1.801 177.838 176.000 0.061 0.000 0.971 165 Q CA 1.642 57.484 55.803 0.066 0.000 0.952 165 Q CB 0.110 28.890 28.738 0.071 0.000 0.999 165 Q HN 0.294 nan 8.270 nan 0.000 0.524 166 S N 0.425 116.164 115.700 0.064 0.000 2.406 166 S HA 0.040 4.510 4.470 0.000 0.000 0.224 166 S C 1.856 176.532 174.600 0.128 0.000 1.030 166 S CA 0.564 58.810 58.200 0.077 0.000 0.958 166 S CB -0.209 63.029 63.200 0.064 0.000 0.811 166 S HN 0.715 nan 8.310 nan 0.000 0.489 167 G N 2.182 111.046 108.800 0.106 0.000 2.448 167 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 167 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 167 G C 1.327 176.370 174.900 0.238 0.000 1.127 167 G CA 0.810 46.004 45.100 0.156 0.000 0.766 167 G HN 0.394 nan 8.290 nan 0.000 0.552 168 L N 1.709 122.991 121.223 0.100 0.000 2.040 168 L HA -0.372 3.968 4.340 0.000 0.000 0.228 168 L C 3.138 180.034 176.870 0.044 0.000 1.092 168 L CA 2.763 57.621 54.840 0.030 0.000 0.805 168 L CB -1.149 40.907 42.059 -0.006 0.000 0.905 168 L HN 0.519 nan 8.230 nan 0.000 0.443 169 c N -1.809 116.818 118.600 0.045 0.000 2.375 169 c HA -0.268 4.302 4.570 0.000 0.000 0.274 169 c C 2.472 176.524 174.090 -0.063 0.000 1.190 169 c CA 0.754 57.048 56.329 -0.058 0.000 1.775 169 c CB -2.265 40.153 42.510 -0.154 0.000 2.067 169 c HN 0.579 nan 8.230 nan 0.000 0.463 170 F N 1.560 121.474 119.950 -0.061 0.000 2.147 170 F HA -0.132 4.395 4.527 0.000 0.000 0.301 170 F C 2.621 178.366 175.800 -0.091 0.000 1.084 170 F CA 2.080 60.044 58.000 -0.060 0.000 1.268 170 F CB -0.954 38.023 39.000 -0.039 0.000 1.009 170 F HN 0.131 nan 8.300 nan 0.000 0.486 171 V N -0.465 119.485 119.914 0.059 0.000 2.331 171 V HA -0.212 3.908 4.120 0.000 0.000 0.242 171 V C 1.908 177.920 176.094 -0.138 0.000 1.034 171 V CA 1.972 64.201 62.300 -0.118 0.000 1.027 171 V CB -0.775 30.847 31.823 -0.335 0.000 0.667 171 V HN 0.286 nan 8.190 nan 0.000 0.457 172 N N 1.023 119.645 118.700 -0.130 0.000 2.084 172 N HA -0.145 4.595 4.740 0.000 0.000 0.190 172 N C 0.308 175.765 175.510 -0.090 0.000 1.030 172 N CA 1.069 54.052 53.050 -0.112 0.000 0.849 172 N CB -0.016 38.413 38.487 -0.097 0.000 1.012 172 N HN 0.712 nan 8.380 nan 0.000 0.423 173 N N 0.172 118.817 118.700 -0.092 0.000 2.422 173 N HA -0.151 4.589 4.740 0.000 0.000 0.289 173 N C -1.351 174.099 175.510 -0.100 0.000 1.385 173 N CA 0.714 53.696 53.050 -0.113 0.000 0.639 173 N CB -1.322 37.104 38.487 -0.102 0.000 0.914 173 N HN 0.049 nan 8.380 nan 0.000 0.516 174 T N 1.769 116.258 114.554 -0.109 0.000 2.718 174 T HA 0.504 4.854 4.350 0.000 0.000 0.267 174 T C -0.261 174.367 174.700 -0.120 0.000 0.957 174 T CA -0.715 61.328 62.100 -0.096 0.000 1.025 174 T CB 1.361 70.180 68.868 -0.082 0.000 1.355 174 T HN 0.478 nan 8.240 nan 0.000 0.572 175 K N 0.928 121.265 120.400 -0.104 0.000 2.265 175 K HA 0.443 4.763 4.320 0.000 0.000 0.267 175 K C -0.868 175.659 176.600 -0.122 0.000 0.994 175 K CA -0.517 55.702 56.287 -0.112 0.000 0.860 175 K CB 0.496 32.949 32.500 -0.078 0.000 1.099 175 K HN 0.610 nan 8.250 nan 0.000 0.448 176 c N 6.345 124.840 118.600 -0.176 0.000 2.648 176 c HA 0.093 4.663 4.570 0.000 0.000 0.419 176 c C -0.570 173.479 174.090 -0.068 0.000 1.352 176 c CA -1.360 54.879 56.329 -0.150 0.000 1.816 176 c CB -0.000 42.349 42.510 -0.267 0.000 2.598 176 c HN 0.808 nan 8.230 nan 0.000 0.598 177 P HA -0.012 nan 4.420 nan 0.000 0.206 177 P C -0.120 177.185 177.300 0.009 0.000 1.209 177 P CA 1.410 64.505 63.100 -0.008 0.000 0.923 177 P CB 0.167 31.869 31.700 0.004 0.000 0.761 178 D N -0.979 119.439 120.400 0.030 0.000 2.365 178 D HA 0.060 4.700 4.640 0.000 0.000 0.235 178 D C -0.003 176.336 176.300 0.065 0.000 1.368 178 D CA -0.049 53.975 54.000 0.039 0.000 1.001 178 D CB 0.882 41.700 40.800 0.029 0.000 1.364 178 D HN 0.045 nan 8.370 nan 0.000 0.577 179 T N 0.186 114.798 114.554 0.096 0.000 3.169 179 T HA 0.001 4.351 4.350 0.000 0.000 0.250 179 T C 1.727 176.464 174.700 0.063 0.000 1.111 179 T CA 0.593 62.771 62.100 0.129 0.000 1.010 179 T CB 0.279 69.324 68.868 0.294 0.000 0.984 179 T HN 0.184 nan 8.240 nan 0.000 0.537 180 S N 2.903 118.629 115.700 0.042 0.000 2.426 180 S HA -0.268 4.202 4.470 0.000 0.000 0.259 180 S C 1.478 176.074 174.600 -0.008 0.000 1.096 180 S CA 1.708 59.919 58.200 0.018 0.000 1.219 180 S CB -0.379 62.831 63.200 0.017 0.000 1.124 180 S HN 0.849 nan 8.310 nan 0.000 0.436 181 R N 0.753 121.247 120.500 -0.009 0.000 4.306 181 R HA 0.634 4.975 4.340 0.000 0.000 0.266 181 R C -0.096 176.173 176.300 -0.051 0.000 1.624 181 R CA 0.019 56.095 56.100 -0.040 0.000 1.487 181 R CB 0.055 30.338 30.300 -0.029 0.000 1.441 181 R HN 0.293 nan 8.270 nan 0.000 0.750 182 A N 1.211 123.991 122.820 -0.067 0.000 2.284 182 A HA 0.658 4.978 4.320 0.000 0.000 0.317 182 A C -0.125 177.370 177.584 -0.149 0.000 1.120 182 A CA -0.900 51.086 52.037 -0.085 0.000 0.900 182 A CB 0.831 19.781 19.000 -0.083 0.000 1.319 182 A HN 0.481 nan 8.150 nan 0.000 0.494 183 I N 0.940 121.422 120.570 -0.147 0.000 2.620 183 I HA 0.243 4.413 4.170 0.000 0.000 0.280 183 I C 0.001 176.006 176.117 -0.186 0.000 1.143 183 I CA 0.305 61.484 61.300 -0.202 0.000 1.163 183 I CB 0.863 38.712 38.000 -0.252 0.000 1.461 183 I HN 0.536 nan 8.210 nan 0.000 0.530 184 T N 4.879 119.284 114.554 -0.249 0.000 2.942 184 T HA 0.707 5.057 4.350 0.000 0.000 0.289 184 T C -0.810 173.772 174.700 -0.197 0.000 1.044 184 T CA -0.488 61.445 62.100 -0.278 0.000 1.023 184 T CB 2.134 70.660 68.868 -0.569 0.000 1.123 184 T HN 0.300 nan 8.240 nan 0.000 0.512 185 I N 1.075 121.573 120.570 -0.120 0.000 2.775 185 I HA 0.689 4.859 4.170 0.000 0.000 0.295 185 I C -1.852 174.336 176.117 0.118 0.000 1.287 185 I CA -0.724 60.541 61.300 -0.059 0.000 1.029 185 I CB 1.666 39.518 38.000 -0.247 0.000 1.282 185 I HN 0.762 nan 8.210 nan 0.000 0.426 186 A N 7.321 130.292 122.820 0.252 0.000 2.449 186 A HA 0.587 4.907 4.320 0.000 0.000 0.302 186 A C -1.255 176.528 177.584 0.330 0.000 1.048 186 A CA -0.600 51.593 52.037 0.259 0.000 0.708 186 A CB 1.758 20.837 19.000 0.132 0.000 1.274 186 A HN 0.770 nan 8.150 nan 0.000 0.410 187 L N 1.526 122.799 121.223 0.083 0.000 2.482 187 L HA 0.150 4.490 4.340 0.000 0.000 0.273 187 L C -0.051 176.775 176.870 -0.072 0.000 1.228 187 L CA 0.025 54.722 54.840 -0.237 0.000 0.827 187 L CB 0.709 42.554 42.059 -0.356 0.000 1.099 187 L HN 0.899 nan 8.230 nan 0.000 0.494 188 D N 1.455 121.797 120.400 -0.096 0.000 2.781 188 D HA -0.011 4.629 4.640 0.000 0.000 0.254 188 D C 0.942 177.238 176.300 -0.008 0.000 1.213 188 D CA -0.317 53.683 54.000 0.001 0.000 0.994 188 D CB 0.837 41.655 40.800 0.031 0.000 1.019 188 D HN 0.475 nan 8.370 nan 0.000 0.514 189 T N 1.449 116.007 114.554 0.007 0.000 2.714 189 T HA -0.253 4.097 4.350 0.000 0.000 0.268 189 T C 1.485 176.228 174.700 0.071 0.000 1.036 189 T CA 2.134 64.267 62.100 0.054 0.000 1.148 189 T CB -0.266 68.651 68.868 0.082 0.000 0.856 189 T HN 0.563 nan 8.240 nan 0.000 0.462 190 N N -0.010 118.720 118.700 0.050 0.000 2.467 190 N HA -0.010 4.730 4.740 0.000 0.000 0.184 190 N C 1.130 176.657 175.510 0.028 0.000 1.106 190 N CA 0.552 53.629 53.050 0.046 0.000 0.892 190 N CB -0.025 38.485 38.487 0.039 0.000 0.969 190 N HN 0.387 nan 8.380 nan 0.000 0.454 191 E N 0.415 120.619 120.200 0.007 0.000 2.569 191 E HA 0.239 4.589 4.350 0.000 0.000 0.205 191 E C -0.581 176.000 176.600 -0.032 0.000 1.006 191 E CA -0.318 56.065 56.400 -0.029 0.000 0.985 191 E CB 0.733 30.388 29.700 -0.075 0.000 1.060 191 E HN 0.001 nan 8.360 nan 0.000 0.460 192 V N 0.342 120.283 119.914 0.045 0.000 3.096 192 V HA -0.048 4.072 4.120 0.000 0.000 0.306 192 V C 1.390 177.563 176.094 0.132 0.000 1.088 192 V CA 0.485 62.859 62.300 0.123 0.000 1.129 192 V CB 1.711 33.653 31.823 0.199 0.000 1.014 192 V HN 0.291 nan 8.190 nan 0.000 0.486 193 S N 0.985 116.791 115.700 0.177 0.000 2.371 193 S HA -0.001 4.469 4.470 0.000 0.000 0.224 193 S C 0.718 175.345 174.600 0.046 0.000 1.029 193 S CA 0.753 59.017 58.200 0.107 0.000 0.978 193 S CB -0.030 63.245 63.200 0.124 0.000 0.833 193 S HN 0.760 nan 8.310 nan 0.000 0.466 194 E N 0.813 121.025 120.200 0.021 0.000 2.250 194 E HA 0.192 4.542 4.350 0.000 0.000 0.269 194 E C 0.737 177.310 176.600 -0.045 0.000 1.018 194 E CA -0.290 55.979 56.400 -0.218 0.000 0.873 194 E CB 1.060 30.263 29.700 -0.828 0.000 1.134 194 E HN 0.367 nan 8.360 nan 0.000 0.403 195 K N 0.872 121.221 120.400 -0.085 0.000 2.186 195 K HA 0.069 4.389 4.320 0.000 0.000 0.202 195 K C 0.330 176.936 176.600 0.010 0.000 1.052 195 K CA 0.733 57.018 56.287 -0.003 0.000 0.965 195 K CB 0.511 33.001 32.500 -0.017 0.000 0.746 195 K HN 0.169 nan 8.250 nan 0.000 0.457 196 R N -0.127 120.319 120.500 -0.090 0.000 2.774 196 R HA 0.331 4.671 4.340 0.000 0.000 0.272 196 R C -1.474 174.653 176.300 -0.289 0.000 1.000 196 R CA -0.696 55.343 56.100 -0.101 0.000 0.906 196 R CB 0.780 31.004 30.300 -0.126 0.000 1.227 196 R HN 0.021 nan 8.270 nan 0.000 0.468 197 Y N 0.885 120.901 120.300 -0.473 0.000 2.462 197 Y HA 0.428 4.978 4.550 0.000 0.000 0.346 197 Y C -2.003 173.615 175.900 -0.470 0.000 0.976 197 Y CA -2.116 55.707 58.100 -0.462 0.000 1.044 197 Y CB 2.666 40.777 38.460 -0.582 0.000 1.230 197 Y HN 0.360 nan 8.280 nan 0.000 0.455 198 P HA 0.102 nan 4.420 nan 0.000 0.279 198 P C -0.982 176.506 177.300 0.314 0.000 1.252 198 P CA -0.285 62.883 63.100 0.114 0.000 0.811 198 P CB 1.260 33.022 31.700 0.104 0.000 1.035 199 F N 2.272 122.367 119.950 0.241 0.000 2.427 199 F HA 0.380 4.907 4.527 0.000 0.000 0.352 199 F C 0.122 176.037 175.800 0.191 0.000 1.100 199 F CA 0.007 58.184 58.000 0.295 0.000 1.191 199 F CB 0.679 39.827 39.000 0.247 0.000 1.128 199 F HN 0.036 nan 8.300 nan 0.000 0.533 200 K N 3.527 123.809 120.400 -0.197 0.000 2.375 200 K HA 0.327 4.647 4.320 0.000 0.000 0.249 200 K C -0.480 175.956 176.600 -0.274 0.000 0.942 200 K CA -0.777 55.479 56.287 -0.051 0.000 0.806 200 K CB 1.813 34.327 32.500 0.023 0.000 1.227 200 K HN 0.723 nan 8.250 nan 0.000 0.430 201 T N -1.491 112.986 114.554 -0.128 0.000 2.899 201 T HA 0.450 4.800 4.350 0.000 0.000 0.284 201 T C 1.349 175.634 174.700 -0.691 0.000 1.004 201 T CA -0.101 61.753 62.100 -0.411 0.000 1.043 201 T CB 1.438 70.265 68.868 -0.068 0.000 1.013 201 T HN 0.425 nan 8.240 nan 0.000 0.518 202 A N 1.914 124.004 122.820 -1.216 0.000 1.865 202 A HA -0.090 4.230 4.320 0.000 0.000 0.217 202 A C 2.660 180.144 177.584 -0.167 0.000 1.191 202 A CA 2.679 54.373 52.037 -0.572 0.000 0.623 202 A CB -1.885 16.868 19.000 -0.411 0.000 0.826 202 A HN 1.179 nan 8.150 nan 0.000 0.444 203 T N -1.593 112.864 114.554 -0.162 0.000 2.684 203 T HA -0.245 4.106 4.350 0.000 0.000 0.267 203 T C 1.742 176.422 174.700 -0.034 0.000 1.036 203 T CA 2.047 64.114 62.100 -0.055 0.000 1.148 203 T CB -0.639 68.211 68.868 -0.030 0.000 0.863 203 T HN 0.502 nan 8.240 nan 0.000 0.436 204 D N -0.785 119.593 120.400 -0.037 0.000 2.104 204 D HA -0.155 4.485 4.640 0.000 0.000 0.194 204 D C 1.778 178.083 176.300 0.009 0.000 0.994 204 D CA 1.440 55.439 54.000 -0.003 0.000 0.830 204 D CB -0.321 40.493 40.800 0.024 0.000 0.959 204 D HN 0.618 nan 8.370 nan 0.000 0.452 205 Y N 1.579 121.819 120.300 -0.100 0.000 1.956 205 Y HA -0.383 4.167 4.550 0.000 0.000 0.258 205 Y C 2.404 178.274 175.900 -0.050 0.000 1.152 205 Y CA 2.892 60.947 58.100 -0.075 0.000 1.093 205 Y CB -0.754 37.640 38.460 -0.110 0.000 0.945 205 Y HN 0.056 nan 8.280 nan 0.000 0.488 206 A N -0.068 122.693 122.820 -0.099 0.000 1.893 206 A HA -0.414 3.906 4.320 0.000 0.000 0.222 206 A C 2.189 179.670 177.584 -0.171 0.000 1.309 206 A CA 3.455 55.409 52.037 -0.138 0.000 0.681 206 A CB -1.788 17.204 19.000 -0.013 0.000 0.842 206 A HN 0.662 nan 8.150 nan 0.000 0.468 207 T N -0.058 114.435 114.554 -0.102 0.000 2.620 207 T HA -0.183 4.167 4.350 0.000 0.000 0.267 207 T C 2.171 176.801 174.700 -0.118 0.000 1.044 207 T CA 2.669 64.720 62.100 -0.082 0.000 1.161 207 T CB -0.752 68.086 68.868 -0.050 0.000 0.862 207 T HN 0.815 nan 8.240 nan 0.000 0.438 208 A N 0.909 123.637 122.820 -0.153 0.000 1.865 208 A HA -0.111 4.209 4.320 0.000 0.000 0.217 208 A C 2.619 180.080 177.584 -0.205 0.000 1.191 208 A CA 1.996 53.936 52.037 -0.163 0.000 0.623 208 A CB -1.139 17.766 19.000 -0.158 0.000 0.826 208 A HN 0.391 nan 8.150 nan 0.000 0.444 209 V N 0.065 119.769 119.914 -0.350 0.000 2.392 209 V HA -0.212 3.908 4.120 0.000 0.000 0.249 209 V C 2.774 178.764 176.094 -0.174 0.000 1.059 209 V CA 1.955 64.055 62.300 -0.333 0.000 1.051 209 V CB -1.727 29.780 31.823 -0.528 0.000 0.658 209 V HN 0.620 nan 8.190 nan 0.000 0.455 210 G N -0.109 108.599 108.800 -0.152 0.000 2.422 210 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 210 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 210 G C 1.589 176.448 174.900 -0.070 0.000 1.146 210 G CA 1.212 46.258 45.100 -0.089 0.000 0.769 210 G HN 0.396 nan 8.290 nan 0.000 0.547 211 V N 0.551 120.420 119.914 -0.075 0.000 2.223 211 V HA -0.037 4.083 4.120 0.000 0.000 0.244 211 V C 1.006 177.072 176.094 -0.047 0.000 1.045 211 V CA 1.862 64.131 62.300 -0.052 0.000 1.000 211 V CB -0.512 31.282 31.823 -0.049 0.000 0.635 211 V HN 0.504 nan 8.190 nan 0.000 0.445 212 N N -1.630 117.036 118.700 -0.056 0.000 2.454 212 N HA 0.495 5.235 4.740 0.000 0.000 0.291 212 N C 0.307 175.784 175.510 -0.055 0.000 1.079 212 N CA 0.354 53.379 53.050 -0.043 0.000 0.893 212 N CB 1.713 40.184 38.487 -0.028 0.000 1.512 212 N HN 0.166 nan 8.380 nan 0.000 0.497 213 A N 3.213 126.007 122.820 -0.044 0.000 2.148 213 A HA -0.218 4.102 4.320 0.000 0.000 0.222 213 A C 1.046 178.619 177.584 -0.019 0.000 1.161 213 A CA 1.831 53.844 52.037 -0.040 0.000 0.662 213 A CB -0.888 18.106 19.000 -0.010 0.000 0.799 213 A HN 0.900 nan 8.150 nan 0.000 0.466 214 N N -1.611 117.084 118.700 -0.009 0.000 2.338 214 N HA 0.315 5.055 4.740 0.000 0.000 0.251 214 N C 0.837 176.359 175.510 0.019 0.000 1.199 214 N CA -0.230 52.832 53.050 0.020 0.000 0.879 214 N CB 0.163 38.667 38.487 0.028 0.000 1.159 214 N HN 0.352 nan 8.380 nan 0.000 0.514 215 I N 0.510 121.074 120.570 -0.009 0.000 2.439 215 I HA -0.047 4.123 4.170 0.000 0.000 0.251 215 I C 2.521 178.651 176.117 0.021 0.000 1.139 215 I CA 0.915 62.209 61.300 -0.010 0.000 1.438 215 I CB -0.261 37.715 38.000 -0.040 0.000 1.085 215 I HN 0.428 nan 8.210 nan 0.000 0.427 216 G N 1.031 109.836 108.800 0.008 0.000 2.469 216 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 216 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 216 G C 1.272 176.302 174.900 0.217 0.000 1.150 216 G CA 1.090 46.258 45.100 0.113 0.000 0.763 216 G HN 0.449 nan 8.290 nan 0.000 0.561 217 N N 0.046 118.831 118.700 0.143 0.000 2.405 217 N HA -0.113 4.627 4.740 0.000 0.000 0.189 217 N C 1.839 177.447 175.510 0.163 0.000 1.021 217 N CA 0.777 53.920 53.050 0.156 0.000 0.891 217 N CB -0.139 38.415 38.487 0.112 0.000 0.955 217 N HN 0.466 nan 8.380 nan 0.000 0.443 218 I N 0.143 120.789 120.570 0.127 0.000 2.490 218 I HA -0.137 4.033 4.170 0.000 0.000 0.234 218 I C 1.828 178.079 176.117 0.223 0.000 1.066 218 I CA 0.371 61.713 61.300 0.069 0.000 1.405 218 I CB -0.583 37.411 38.000 -0.011 0.000 1.191 218 I HN -0.017 nan 8.210 nan 0.000 0.433 219 L N 1.309 122.677 121.223 0.241 0.000 2.232 219 L HA -0.203 4.137 4.340 0.000 0.000 0.219 219 L C 0.696 177.799 176.870 0.388 0.000 1.086 219 L CA 1.055 56.094 54.840 0.332 0.000 0.789 219 L CB -1.310 40.998 42.059 0.414 0.000 0.890 219 L HN 0.342 nan 8.230 nan 0.000 0.441 220 V N -6.115 114.024 119.914 0.376 0.000 2.841 220 V HA 0.378 4.498 4.120 0.000 0.000 0.310 220 V C -2.094 174.144 176.094 0.240 0.000 1.090 220 V CA -1.472 60.946 62.300 0.196 0.000 0.930 220 V CB 1.981 33.810 31.823 0.010 0.000 1.014 220 V HN -0.234 nan 8.190 nan 0.000 0.425 221 P HA 0.365 nan 4.420 nan 0.000 0.235 221 P C 0.322 177.704 177.300 0.136 0.000 1.177 221 P CA 1.224 64.344 63.100 0.033 0.000 0.785 221 P CB 0.897 32.418 31.700 -0.298 0.000 0.885 222 A N -0.117 122.721 122.820 0.030 0.000 2.550 222 A HA 0.575 4.895 4.320 0.000 0.000 0.295 222 A C -1.366 176.156 177.584 -0.103 0.000 1.001 222 A CA -0.950 51.028 52.037 -0.100 0.000 0.660 222 A CB 0.701 19.547 19.000 -0.255 0.000 1.308 222 A HN 0.152 nan 8.150 nan 0.000 0.426 223 R N 0.483 120.913 120.500 -0.118 0.000 2.686 223 R HA 0.813 5.153 4.340 0.000 0.000 0.286 223 R C -0.982 175.323 176.300 0.008 0.000 0.969 223 R CA -0.728 55.345 56.100 -0.046 0.000 0.898 223 R CB 1.543 31.817 30.300 -0.043 0.000 1.183 223 R HN 1.091 nan 8.270 nan 0.000 0.456 224 L N 2.454 123.655 121.223 -0.038 0.000 2.350 224 L HA 0.493 4.833 4.340 0.000 0.000 0.275 224 L C -1.083 175.652 176.870 -0.226 0.000 1.099 224 L CA -0.283 54.440 54.840 -0.194 0.000 0.808 224 L CB 1.730 43.497 42.059 -0.487 0.000 1.149 224 L HN 0.550 nan 8.230 nan 0.000 0.442 225 V N 4.031 123.796 119.914 -0.248 0.000 2.448 225 V HA 0.554 4.674 4.120 0.000 0.000 0.295 225 V C -0.059 175.934 176.094 -0.170 0.000 1.025 225 V CA -0.418 61.782 62.300 -0.166 0.000 0.859 225 V CB 1.749 33.507 31.823 -0.108 0.000 0.988 225 V HN 0.933 nan 8.190 nan 0.000 0.431 226 T N 3.844 118.320 114.554 -0.130 0.000 2.856 226 T HA 0.814 5.164 4.350 0.000 0.000 0.283 226 T C -0.261 174.408 174.700 -0.052 0.000 1.008 226 T CA -0.419 61.620 62.100 -0.101 0.000 0.997 226 T CB 1.788 70.587 68.868 -0.115 0.000 0.992 226 T HN 0.953 nan 8.240 nan 0.000 0.454 227 A N 3.623 126.437 122.820 -0.011 0.000 2.422 227 A HA 0.815 5.135 4.320 0.000 0.000 0.302 227 A C -0.806 176.817 177.584 0.066 0.000 1.041 227 A CA -0.860 51.182 52.037 0.009 0.000 0.708 227 A CB 1.186 20.164 19.000 -0.037 0.000 1.257 227 A HN 0.733 nan 8.150 nan 0.000 0.414 228 M N 3.209 122.827 119.600 0.030 0.000 2.067 228 M HA 0.300 4.781 4.480 0.000 0.000 0.286 228 M C -0.225 176.092 176.300 0.028 0.000 0.922 228 M CA -0.144 55.179 55.300 0.038 0.000 0.937 228 M CB 1.212 33.822 32.600 0.016 0.000 1.550 228 M HN 1.039 nan 8.290 nan 0.000 0.433 229 E N 1.268 121.499 120.200 0.052 0.000 3.446 229 E HA 0.776 5.126 4.350 0.000 0.000 0.229 229 E C 1.106 177.728 176.600 0.037 0.000 0.740 229 E CA -0.138 56.279 56.400 0.029 0.000 1.531 229 E CB -0.013 29.699 29.700 0.020 0.000 1.891 229 E HN 0.628 nan 8.360 nan 0.000 0.383 230 G N -0.243 108.580 108.800 0.039 0.000 2.418 230 G HA2 -0.456 3.504 3.960 0.000 0.000 0.259 230 G HA3 -0.456 3.504 3.960 0.000 0.000 0.259 230 G C 1.331 176.253 174.900 0.036 0.000 0.989 230 G CA 1.551 46.674 45.100 0.038 0.000 0.646 230 G HN 1.011 nan 8.290 nan 0.000 0.570 231 G N -0.187 108.633 108.800 0.033 0.000 3.224 231 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 231 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 231 G C 1.606 176.526 174.900 0.033 0.000 1.059 231 G CA 2.971 48.090 45.100 0.033 0.000 0.715 231 G HN 2.045 nan 8.290 nan 0.000 0.689 232 S N -2.492 113.225 115.700 0.029 0.000 1.694 232 S HA -0.284 4.186 4.470 0.000 0.000 0.236 232 S C 1.054 175.667 174.600 0.021 0.000 0.821 232 S CA 1.972 60.187 58.200 0.026 0.000 1.530 232 S CB -1.627 61.592 63.200 0.032 0.000 1.703 232 S HN 1.091 nan 8.310 nan 0.000 0.517 233 S N 1.424 117.137 115.700 0.022 0.000 2.578 233 S HA 0.560 5.030 4.470 0.000 0.000 0.283 233 S C 0.736 175.345 174.600 0.015 0.000 1.195 233 S CA -0.190 58.020 58.200 0.017 0.000 1.050 233 S CB 1.679 64.889 63.200 0.018 0.000 1.012 233 S HN 0.541 nan 8.310 nan 0.000 0.511 234 K N 0.684 121.091 120.400 0.012 0.000 2.243 234 K HA 0.064 4.384 4.320 0.000 0.000 0.201 234 K C 0.676 177.281 176.600 0.009 0.000 1.051 234 K CA 0.488 56.780 56.287 0.009 0.000 0.970 234 K CB -0.631 31.873 32.500 0.007 0.000 0.755 234 K HN 0.596 nan 8.250 nan 0.000 0.465 235 T N 0.355 114.915 114.554 0.010 0.000 2.856 235 T HA 0.612 4.962 4.350 0.000 0.000 0.292 235 T C 0.204 174.911 174.700 0.013 0.000 0.980 235 T CA -0.979 61.127 62.100 0.010 0.000 1.091 235 T CB 1.493 70.367 68.868 0.010 0.000 0.936 235 T HN 0.211 nan 8.240 nan 0.000 0.503 236 A N 2.995 125.823 122.820 0.013 0.000 2.520 236 A HA 0.491 4.811 4.320 0.000 0.000 0.245 236 A C 0.202 177.797 177.584 0.020 0.000 1.072 236 A CA -0.559 51.488 52.037 0.016 0.000 0.761 236 A CB -0.156 18.852 19.000 0.014 0.000 1.004 236 A HN 0.800 nan 8.150 nan 0.000 0.499 237 V N 5.196 125.126 119.914 0.026 0.000 2.370 237 V HA 0.159 4.279 4.120 0.000 0.000 0.283 237 V C 0.040 176.156 176.094 0.038 0.000 1.023 237 V CA -1.073 61.246 62.300 0.032 0.000 0.857 237 V CB 1.214 33.059 31.823 0.037 0.000 0.985 237 V HN 0.902 nan 8.190 nan 0.000 0.443 238 N N 3.346 122.067 118.700 0.034 0.000 2.497 238 N HA 0.181 4.921 4.740 0.000 0.000 0.268 238 N C 0.560 176.104 175.510 0.057 0.000 1.171 238 N CA 0.024 53.097 53.050 0.037 0.000 0.948 238 N CB 2.059 40.561 38.487 0.025 0.000 1.069 238 N HN 0.646 nan 8.380 nan 0.000 0.460 239 T N 0.519 115.119 114.554 0.076 0.000 3.480 239 T HA 0.277 4.627 4.350 0.000 0.000 0.229 239 T C 0.949 175.718 174.700 0.116 0.000 0.944 239 T CA 0.547 62.720 62.100 0.121 0.000 1.388 239 T CB 0.138 69.106 68.868 0.167 0.000 1.180 239 T HN 0.620 nan 8.240 nan 0.000 0.414 240 G N 0.813 109.681 108.800 0.112 0.000 3.243 240 G HA2 0.707 4.667 3.960 0.000 0.000 0.248 240 G HA3 0.707 4.667 3.960 0.000 0.000 0.248 240 G C -1.493 173.285 174.900 -0.203 0.000 1.267 240 G CA -0.816 44.184 45.100 -0.167 0.000 0.906 240 G HN 0.569 nan 8.290 nan 0.000 0.592 241 R N -1.308 118.953 120.500 -0.399 0.000 2.692 241 R HA 0.640 4.980 4.340 0.000 0.000 0.269 241 R C -1.753 174.381 176.300 -0.277 0.000 1.030 241 R CA -0.823 55.128 56.100 -0.249 0.000 0.882 241 R CB 1.297 31.459 30.300 -0.231 0.000 1.250 241 R HN 0.992 nan 8.270 nan 0.000 0.465 242 L N -0.420 120.679 121.223 -0.207 0.000 2.371 242 L HA 0.698 5.038 4.340 0.000 0.000 0.262 242 L C -1.679 175.091 176.870 -0.167 0.000 1.006 242 L CA -1.085 53.726 54.840 -0.049 0.000 0.818 242 L CB 2.310 44.427 42.059 0.096 0.000 1.354 242 L HN 0.647 nan 8.230 nan 0.000 0.415 243 Y N 1.474 121.782 120.300 0.013 0.000 2.487 243 Y HA 0.804 5.354 4.550 0.000 0.000 0.337 243 Y C 0.364 176.254 175.900 -0.017 0.000 1.076 243 Y CA -0.377 57.724 58.100 0.000 0.000 1.115 243 Y CB 2.214 40.656 38.460 -0.031 0.000 1.235 243 Y HN 0.827 nan 8.280 nan 0.000 0.468 244 A N 1.258 124.126 122.820 0.080 0.000 2.337 244 A HA 0.839 5.159 4.320 0.000 0.000 0.329 244 A C -1.023 176.581 177.584 0.034 0.000 1.146 244 A CA -0.651 51.307 52.037 -0.132 0.000 0.800 244 A CB 0.666 19.525 19.000 -0.234 0.000 1.220 244 A HN 0.708 nan 8.150 nan 0.000 0.472 245 S N 0.999 116.685 115.700 -0.023 0.000 2.750 245 S HA 0.651 5.121 4.470 0.000 0.000 0.276 245 S C -0.937 173.698 174.600 0.058 0.000 1.165 245 S CA -0.620 57.587 58.200 0.012 0.000 1.047 245 S CB 0.277 63.479 63.200 0.004 0.000 1.056 245 S HN 1.062 nan 8.310 nan 0.000 0.481 246 Y N -1.032 119.260 120.300 -0.013 0.000 2.602 246 Y HA 0.933 5.483 4.550 0.000 0.000 0.342 246 Y C -0.679 175.313 175.900 0.154 0.000 1.029 246 Y CA -1.344 56.799 58.100 0.072 0.000 1.080 246 Y CB 1.225 39.821 38.460 0.227 0.000 1.284 246 Y HN 0.447 nan 8.280 nan 0.000 0.485 247 T N 3.563 118.345 114.554 0.381 0.000 3.186 247 T HA 0.435 4.785 4.350 0.000 0.000 0.320 247 T C -1.329 173.585 174.700 0.356 0.000 0.955 247 T CA -0.348 61.907 62.100 0.259 0.000 1.030 247 T CB 0.602 69.551 68.868 0.135 0.000 1.013 247 T HN 0.832 nan 8.240 nan 0.000 0.454 248 I N 2.181 122.930 120.570 0.298 0.000 2.603 248 I HA 0.575 4.745 4.170 0.000 0.000 0.300 248 I C -0.394 175.741 176.117 0.029 0.000 1.017 248 I CA -1.357 60.034 61.300 0.151 0.000 1.098 248 I CB 1.813 39.861 38.000 0.081 0.000 1.279 248 I HN 0.415 nan 8.210 nan 0.000 0.437 249 R N 5.261 125.764 120.500 0.005 0.000 2.234 249 R HA 0.446 4.786 4.340 0.000 0.000 0.324 249 R C -1.198 175.027 176.300 -0.124 0.000 1.054 249 R CA -0.564 55.510 56.100 -0.043 0.000 0.912 249 R CB 0.804 31.099 30.300 -0.007 0.000 1.030 249 R HN 0.392 nan 8.270 nan 0.000 0.455 250 L N 4.220 125.267 121.223 -0.293 0.000 2.360 250 L HA 0.388 4.728 4.340 0.000 0.000 0.271 250 L C 0.526 177.224 176.870 -0.286 0.000 1.057 250 L CA 0.288 54.818 54.840 -0.516 0.000 0.803 250 L CB 1.635 42.905 42.059 -1.316 0.000 1.207 250 L HN 0.730 nan 8.230 nan 0.000 0.445 251 I N 0.036 120.607 120.570 0.002 0.000 4.845 251 I HA 0.102 4.272 4.170 0.000 0.000 0.376 251 I C -0.702 175.604 176.117 0.315 0.000 1.188 251 I CA 0.171 61.582 61.300 0.185 0.000 1.390 251 I CB 0.555 38.597 38.000 0.069 0.000 1.939 251 I HN 0.678 nan 8.210 nan 0.000 0.641 252 E N 1.992 122.402 120.200 0.350 0.000 2.649 252 E HA 0.310 4.660 4.350 0.000 0.000 0.310 252 E C -2.790 173.867 176.600 0.094 0.000 1.036 252 E CA -1.870 54.627 56.400 0.162 0.000 0.772 252 E CB 0.721 30.484 29.700 0.104 0.000 1.513 252 E HN -0.089 nan 8.360 nan 0.000 0.384 253 P HA -0.036 nan 4.420 nan 0.000 0.263 253 P C -0.250 176.943 177.300 -0.179 0.000 1.168 253 P CA 0.463 63.388 63.100 -0.291 0.000 0.759 253 P CB 1.032 32.513 31.700 -0.365 0.000 0.782 254 I N 0.874 121.310 120.570 -0.224 0.000 2.913 254 I HA 0.562 4.732 4.170 0.000 0.000 0.302 254 I C -0.875 175.131 176.117 -0.186 0.000 1.246 254 I CA -1.319 59.892 61.300 -0.149 0.000 1.010 254 I CB 2.358 40.308 38.000 -0.083 0.000 1.259 254 I HN 0.361 nan 8.210 nan 0.000 0.434 255 A N 4.358 127.094 122.820 -0.140 0.000 2.407 255 A HA 0.602 4.922 4.320 0.000 0.000 0.248 255 A C 1.082 178.589 177.584 -0.130 0.000 1.082 255 A CA 0.460 52.411 52.037 -0.143 0.000 0.785 255 A CB 0.885 19.822 19.000 -0.104 0.000 1.020 255 A HN 1.090 nan 8.150 nan 0.000 0.489 256 A N 2.219 124.955 122.820 -0.139 0.000 1.851 256 A HA 0.097 4.417 4.320 0.000 0.000 0.216 256 A C 2.482 180.027 177.584 -0.065 0.000 1.195 256 A CA 2.747 54.711 52.037 -0.122 0.000 0.622 256 A CB -1.433 17.494 19.000 -0.122 0.000 0.831 256 A HN 2.015 nan 8.150 nan 0.000 0.444 257 A N -0.395 122.396 122.820 -0.047 0.000 1.969 257 A HA -0.247 4.073 4.320 0.000 0.000 0.223 257 A C 2.070 179.647 177.584 -0.011 0.000 1.218 257 A CA 2.097 54.122 52.037 -0.020 0.000 0.667 257 A CB -0.841 18.146 19.000 -0.022 0.000 0.826 257 A HN 0.567 nan 8.150 nan 0.000 0.472 258 L N -1.032 120.176 121.223 -0.024 0.000 2.418 258 L HA 0.030 4.370 4.340 0.000 0.000 0.218 258 L C 0.809 177.685 176.870 0.010 0.000 1.125 258 L CA -0.122 54.714 54.840 -0.008 0.000 0.835 258 L CB -0.514 41.533 42.059 -0.020 0.000 0.953 258 L HN 0.313 nan 8.230 nan 0.000 0.454 259 N N 1.141 119.844 118.700 0.005 0.000 2.458 259 N HA 0.387 5.127 4.740 0.000 0.000 0.270 259 N C -0.767 174.812 175.510 0.115 0.000 1.102 259 N CA 0.177 53.254 53.050 0.043 0.000 0.967 259 N CB 0.751 39.218 38.487 -0.033 0.000 1.078 259 N HN 0.004 nan 8.380 nan 0.000 0.471 260 L N 0.000 121.311 121.223 0.147 0.000 2.949 260 L HA 0.000 4.340 4.340 0.000 0.000 0.249 260 L CA 0.000 54.933 54.840 0.155 0.000 0.813 260 L CB 0.000 42.114 42.059 0.091 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502