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 3l1u_1_B DATA FIRST_RESID 24 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.615 174.600 0.024 0.000 1.055 24 S CA 0.000 58.222 58.200 0.037 0.000 1.107 24 S CB 0.000 63.223 63.200 0.039 0.000 0.593 25 V N 1.750 121.687 119.914 0.039 0.000 2.891 25 V HA 0.746 4.866 4.120 0.000 0.000 0.304 25 V C -2.927 173.183 176.094 0.027 0.000 1.171 25 V CA -1.828 60.478 62.300 0.011 0.000 0.943 25 V CB 2.345 34.174 31.823 0.011 0.000 1.037 25 V HN 0.922 nan 8.190 nan 0.000 0.427 26 P HA 0.590 nan 4.420 nan 0.000 0.274 26 P C -1.130 176.263 177.300 0.155 0.000 1.231 26 P CA -0.031 63.121 63.100 0.087 0.000 0.790 26 P CB 1.066 32.775 31.700 0.014 0.000 0.951 27 A N 1.897 124.839 122.820 0.204 0.000 2.527 27 A HA 0.731 5.051 4.320 0.000 0.000 0.293 27 A C -1.231 176.396 177.584 0.072 0.000 1.117 27 A CA -0.591 51.475 52.037 0.049 0.000 0.723 27 A CB 0.817 19.582 19.000 -0.391 0.000 1.313 27 A HN 0.385 nan 8.150 nan 0.000 0.411 28 I N 1.339 121.869 120.570 -0.067 0.000 2.328 28 I HA 0.339 4.509 4.170 0.000 0.000 0.287 28 I C -1.074 174.964 176.117 -0.132 0.000 1.012 28 I CA 0.106 61.356 61.300 -0.084 0.000 1.195 28 I CB 0.656 38.540 38.000 -0.193 0.000 1.350 28 I HN 0.468 nan 8.210 nan 0.000 0.464 29 F N 6.799 126.794 119.950 0.074 0.000 2.456 29 F HA 0.392 4.919 4.527 0.000 0.000 0.358 29 F C 0.122 175.959 175.800 0.062 0.000 1.095 29 F CA -0.152 57.889 58.000 0.068 0.000 1.216 29 F CB 0.442 39.469 39.000 0.045 0.000 1.125 29 F HN 0.162 nan 8.300 nan 0.000 0.549 30 L N 3.295 124.655 121.223 0.229 0.000 2.372 30 L HA 0.318 4.658 4.340 0.000 0.000 0.274 30 L C -0.447 176.526 176.870 0.172 0.000 0.988 30 L CA -1.012 53.925 54.840 0.163 0.000 0.833 30 L CB 1.728 43.864 42.059 0.128 0.000 1.236 30 L HN 0.526 nan 8.230 nan 0.000 0.410 31 D N 1.825 122.309 120.400 0.139 0.000 2.361 31 D HA 0.112 4.752 4.640 0.000 0.000 0.239 31 D C 0.729 177.102 176.300 0.122 0.000 1.200 31 D CA 0.128 54.203 54.000 0.125 0.000 0.915 31 D CB 1.351 42.203 40.800 0.087 0.000 1.170 31 D HN 0.532 nan 8.370 nan 0.000 0.444 32 R N 0.973 121.547 120.500 0.124 0.000 1.966 32 R HA 0.138 4.478 4.340 0.000 0.000 0.191 32 R C -0.234 176.086 176.300 0.033 0.000 1.542 32 R CA -0.172 55.999 56.100 0.119 0.000 1.210 32 R CB -0.124 30.290 30.300 0.190 0.000 1.039 32 R HN 0.483 nan 8.270 nan 0.000 0.476 33 D N 0.705 121.117 120.400 0.020 0.000 2.520 33 D HA 0.108 4.748 4.640 0.000 0.000 0.243 33 D C 0.431 176.693 176.300 -0.063 0.000 1.160 33 D CA 1.850 55.813 54.000 -0.061 0.000 0.877 33 D CB 1.007 41.788 40.800 -0.031 0.000 1.150 33 D HN 0.797 nan 8.370 nan 0.000 0.494 34 G N 2.298 111.033 108.800 -0.109 0.000 2.176 34 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 34 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 34 G C 0.997 175.870 174.900 -0.044 0.000 0.979 34 G CA 0.640 45.691 45.100 -0.082 0.000 0.641 34 G HN 0.554 nan 8.290 nan 0.000 0.530 35 T N -0.978 113.560 114.554 -0.027 0.000 3.250 35 T HA 0.375 4.725 4.350 0.000 0.000 0.265 35 T C 2.178 176.898 174.700 0.032 0.000 0.973 35 T CA 0.907 63.015 62.100 0.013 0.000 1.040 35 T CB 0.260 69.153 68.868 0.041 0.000 1.167 35 T HN 0.177 nan 8.240 nan 0.000 0.471 36 I N 1.853 122.443 120.570 0.034 0.000 2.947 36 I HA 0.202 4.372 4.170 0.000 0.000 0.263 36 I C 0.689 176.785 176.117 -0.035 0.000 1.130 36 I CA 0.194 61.551 61.300 0.095 0.000 1.448 36 I CB 0.290 38.403 38.000 0.189 0.000 1.222 36 I HN 0.273 nan 8.210 nan 0.000 0.453 37 N N 0.785 119.313 118.700 -0.287 0.000 2.432 37 N HA 0.258 4.998 4.740 0.000 0.000 0.292 37 N C -0.719 174.545 175.510 -0.410 0.000 1.193 37 N CA -0.451 52.232 53.050 -0.612 0.000 0.878 37 N CB 1.965 39.533 38.487 -1.531 0.000 1.252 37 N HN -0.221 nan 8.380 nan 0.000 0.520 38 V N 0.874 120.532 119.914 -0.426 0.000 2.521 38 V HA -0.009 4.111 4.120 0.000 0.000 0.286 38 V C 0.417 176.168 176.094 -0.572 0.000 1.034 38 V CA -0.210 61.824 62.300 -0.444 0.000 1.045 38 V CB 0.257 31.795 31.823 -0.476 0.000 0.974 38 V HN 0.682 nan 8.190 nan 0.000 0.480 39 D N 3.712 123.870 120.400 -0.404 0.000 2.359 39 D HA 0.061 4.701 4.640 0.000 0.000 0.250 39 D C 0.781 176.903 176.300 -0.298 0.000 1.264 39 D CA 0.065 53.895 54.000 -0.283 0.000 0.911 39 D CB 0.312 41.013 40.800 -0.165 0.000 1.056 39 D HN 0.554 nan 8.370 nan 0.000 0.499 40 H N 2.411 121.431 119.070 -0.082 0.000 2.586 40 H HA 0.286 4.842 4.556 -0.000 0.000 0.273 40 H C 0.858 176.171 175.328 -0.025 0.000 0.997 40 H CA 0.566 56.581 56.048 -0.055 0.000 1.177 40 H CB 0.736 30.459 29.762 -0.064 0.000 1.471 40 H HN 0.622 nan 8.280 nan 0.000 0.538 41 G N 0.722 109.554 108.800 0.053 0.000 3.251 41 G HA2 -0.204 3.756 3.960 0.000 0.000 0.680 41 G HA3 -0.204 3.756 3.960 0.000 0.000 0.680 41 G C -0.880 174.119 174.900 0.166 0.000 1.129 41 G CA -0.554 44.555 45.100 0.016 0.000 0.994 41 G HN 0.285 nan 8.290 nan 0.000 0.450 42 Y N -2.416 117.984 120.300 0.167 0.000 3.234 42 Y HA -0.243 4.307 4.550 0.000 0.000 0.207 42 Y C 1.593 177.626 175.900 0.221 0.000 1.316 42 Y CA 0.578 58.857 58.100 0.299 0.000 1.309 42 Y CB -2.028 36.643 38.460 0.353 0.000 1.408 42 Y HN 1.017 nan 8.280 nan 0.000 0.544 43 V N 2.696 122.722 119.914 0.186 0.000 2.509 43 V HA -0.063 4.057 4.120 0.000 0.000 0.297 43 V C 1.364 177.381 176.094 -0.128 0.000 1.014 43 V CA 1.395 63.710 62.300 0.025 0.000 1.127 43 V CB 0.364 32.179 31.823 -0.015 0.000 0.925 43 V HN 0.701 nan 8.190 nan 0.000 0.480 44 H N 1.869 120.722 119.070 -0.363 0.000 3.787 44 H HA 0.346 4.902 4.556 0.000 0.000 0.262 44 H C -0.058 175.070 175.328 -0.333 0.000 1.181 44 H CA -0.502 55.191 56.048 -0.592 0.000 1.159 44 H CB 0.868 29.850 29.762 -1.300 0.000 1.563 44 H HN 0.539 nan 8.280 nan 0.000 0.699 45 E N 1.345 121.176 120.200 -0.616 0.000 2.204 45 E HA 0.265 4.615 4.350 0.000 0.000 0.276 45 E C 1.116 177.484 176.600 -0.386 0.000 0.974 45 E CA -0.662 55.457 56.400 -0.468 0.000 0.815 45 E CB 2.814 32.232 29.700 -0.470 0.000 1.119 45 E HN 0.162 nan 8.360 nan 0.000 0.393 46 I N 1.296 121.584 120.570 -0.471 0.000 2.208 46 I HA -0.301 3.869 4.170 0.000 0.000 0.245 46 I C 1.676 177.486 176.117 -0.511 0.000 1.097 46 I CA 1.529 62.382 61.300 -0.744 0.000 1.363 46 I CB -0.089 37.362 38.000 -0.915 0.000 1.051 46 I HN 0.476 nan 8.210 nan 0.000 0.413 47 D N -0.582 119.619 120.400 -0.332 0.000 2.378 47 D HA -0.156 4.484 4.640 0.000 0.000 0.227 47 D C 1.276 177.476 176.300 -0.167 0.000 1.012 47 D CA 0.731 54.607 54.000 -0.206 0.000 0.905 47 D CB -0.552 40.152 40.800 -0.160 0.000 0.895 47 D HN 0.291 nan 8.370 nan 0.000 0.532 48 N N -0.823 117.766 118.700 -0.186 0.000 2.184 48 N HA 0.054 4.795 4.740 0.000 0.000 0.206 48 N C -0.797 174.696 175.510 -0.027 0.000 1.151 48 N CA -0.311 52.657 53.050 -0.137 0.000 0.878 48 N CB 0.539 38.917 38.487 -0.183 0.000 1.014 48 N HN 0.156 nan 8.380 nan 0.000 0.512 49 F N 2.405 122.221 119.950 -0.223 0.000 2.413 49 F HA 0.171 4.698 4.527 0.000 0.000 0.359 49 F C 0.363 176.104 175.800 -0.099 0.000 1.122 49 F CA -0.374 57.505 58.000 -0.201 0.000 1.160 49 F CB 0.556 39.345 39.000 -0.352 0.000 1.146 49 F HN -0.141 nan 8.300 nan 0.000 0.514 50 E N 7.089 127.172 120.200 -0.196 0.000 2.186 50 E HA 0.218 4.568 4.350 0.000 0.000 0.255 50 E C -1.212 175.326 176.600 -0.103 0.000 0.881 50 E CA -0.778 55.625 56.400 0.005 0.000 0.752 50 E CB 0.624 30.366 29.700 0.069 0.000 1.176 50 E HN 0.481 nan 8.360 nan 0.000 0.421 51 F N 3.903 123.953 119.950 0.167 0.000 2.608 51 F HA 0.091 4.618 4.527 -0.000 0.000 0.380 51 F C 0.994 176.819 175.800 0.041 0.000 1.083 51 F CA 0.229 58.309 58.000 0.134 0.000 1.266 51 F CB 0.319 39.452 39.000 0.221 0.000 1.076 51 F HN 0.435 nan 8.300 nan 0.000 0.574 52 I N 3.807 124.483 120.570 0.177 0.000 2.754 52 I HA -0.065 4.105 4.170 0.000 0.000 0.285 52 I C 0.263 176.451 176.117 0.118 0.000 1.166 52 I CA -0.216 61.141 61.300 0.095 0.000 1.417 52 I CB 0.212 38.237 38.000 0.042 0.000 1.382 52 I HN 0.443 nan 8.210 nan 0.000 0.588 53 D N 5.068 125.513 120.400 0.075 0.000 2.533 53 D HA 0.094 4.734 4.640 0.000 0.000 0.236 53 D C 1.076 177.404 176.300 0.047 0.000 1.137 53 D CA 1.341 55.377 54.000 0.060 0.000 0.867 53 D CB 0.771 41.596 40.800 0.040 0.000 1.170 53 D HN 0.876 nan 8.370 nan 0.000 0.474 54 G N 1.127 109.948 108.800 0.035 0.000 2.212 54 G HA2 -0.371 3.590 3.960 0.000 0.000 0.266 54 G HA3 -0.371 3.590 3.960 0.000 0.000 0.266 54 G C 1.220 176.130 174.900 0.016 0.000 0.978 54 G CA 0.680 45.790 45.100 0.016 0.000 0.632 54 G HN 0.618 nan 8.290 nan 0.000 0.537 55 V N -1.045 118.895 119.914 0.043 0.000 2.453 55 V HA 0.104 4.224 4.120 0.000 0.000 0.247 55 V C 2.547 178.651 176.094 0.017 0.000 1.048 55 V CA 1.989 64.322 62.300 0.054 0.000 1.049 55 V CB -0.642 31.255 31.823 0.122 0.000 0.672 55 V HN 0.472 nan 8.190 nan 0.000 0.457 56 I N 0.746 121.291 120.570 -0.041 0.000 2.179 56 I HA -0.172 3.998 4.170 0.000 0.000 0.242 56 I C 2.545 178.615 176.117 -0.078 0.000 1.088 56 I CA 2.023 63.248 61.300 -0.124 0.000 1.357 56 I CB -0.637 37.191 38.000 -0.288 0.000 1.051 56 I HN 0.271 nan 8.210 nan 0.000 0.409 57 D N 1.195 121.561 120.400 -0.058 0.000 2.123 57 D HA -0.188 4.452 4.640 0.000 0.000 0.196 57 D C 2.242 178.527 176.300 -0.026 0.000 0.992 57 D CA 1.694 55.671 54.000 -0.039 0.000 0.833 57 D CB -0.210 40.574 40.800 -0.027 0.000 0.954 57 D HN 0.365 nan 8.370 nan 0.000 0.455 58 A N 0.518 123.326 122.820 -0.019 0.000 1.877 58 A HA -0.183 4.137 4.320 0.000 0.000 0.216 58 A C 2.306 179.877 177.584 -0.021 0.000 1.186 58 A CA 1.621 53.648 52.037 -0.018 0.000 0.620 58 A CB -0.628 18.364 19.000 -0.013 0.000 0.822 58 A HN 0.158 nan 8.150 nan 0.000 0.443 59 M N -1.313 118.277 119.600 -0.017 0.000 2.159 59 M HA -0.157 4.323 4.480 0.000 0.000 0.263 59 M C 2.341 178.636 176.300 -0.008 0.000 1.063 59 M CA 1.878 57.171 55.300 -0.012 0.000 1.110 59 M CB -0.254 32.347 32.600 0.001 0.000 1.374 59 M HN 0.516 nan 8.290 nan 0.000 0.411 60 R N 0.232 120.722 120.500 -0.018 0.000 2.083 60 R HA -0.229 4.111 4.340 0.000 0.000 0.237 60 R C 2.022 178.326 176.300 0.006 0.000 1.137 60 R CA 2.025 58.117 56.100 -0.012 0.000 0.951 60 R CB -0.168 30.117 30.300 -0.025 0.000 0.851 60 R HN 0.205 nan 8.270 nan 0.000 0.434 61 E N 0.640 120.843 120.200 0.005 0.000 2.077 61 E HA -0.139 4.211 4.350 0.000 0.000 0.193 61 E C 2.031 178.662 176.600 0.051 0.000 0.989 61 E CA 1.282 57.694 56.400 0.020 0.000 0.800 61 E CB -0.248 29.457 29.700 0.010 0.000 0.746 61 E HN 0.413 nan 8.360 nan 0.000 0.452 62 L N 0.246 121.491 121.223 0.037 0.000 2.079 62 L HA -0.207 4.133 4.340 0.000 0.000 0.210 62 L C 2.392 179.380 176.870 0.195 0.000 1.081 62 L CA 1.162 56.050 54.840 0.080 0.000 0.752 62 L CB -0.449 41.571 42.059 -0.064 0.000 0.896 62 L HN 0.052 nan 8.230 nan 0.000 0.433 63 K N 0.365 120.827 120.400 0.104 0.000 2.057 63 K HA -0.184 4.136 4.320 0.000 0.000 0.206 63 K C 2.056 178.699 176.600 0.072 0.000 1.050 63 K CA 1.202 57.543 56.287 0.089 0.000 0.935 63 K CB -0.237 32.288 32.500 0.042 0.000 0.715 63 K HN 0.230 nan 8.250 nan 0.000 0.439 64 K N 0.523 120.959 120.400 0.059 0.000 2.209 64 K HA -0.000 4.320 4.320 0.000 0.000 0.204 64 K C 1.766 178.394 176.600 0.047 0.000 1.048 64 K CA 0.925 57.236 56.287 0.040 0.000 0.940 64 K CB 0.053 32.571 32.500 0.030 0.000 0.729 64 K HN 0.050 nan 8.250 nan 0.000 0.451 65 M N -0.567 119.093 119.600 0.100 0.000 2.628 65 M HA 0.084 4.564 4.480 0.000 0.000 0.232 65 M C 0.729 177.004 176.300 -0.041 0.000 1.128 65 M CA 0.741 56.102 55.300 0.102 0.000 1.040 65 M CB 0.809 33.569 32.600 0.265 0.000 1.608 65 M HN 0.450 nan 8.290 nan 0.000 0.507 66 G N 0.447 109.223 108.800 -0.040 0.000 2.157 66 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 66 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 66 G C -0.136 174.630 174.900 -0.222 0.000 0.982 66 G CA -0.554 44.455 45.100 -0.151 0.000 0.650 66 G HN 0.382 nan 8.290 nan 0.000 0.527 67 F N 1.514 121.463 119.950 -0.003 0.000 2.384 67 F HA 0.673 5.200 4.527 0.000 0.000 0.338 67 F C 0.970 176.754 175.800 -0.026 0.000 1.103 67 F CA -0.063 57.930 58.000 -0.010 0.000 1.157 67 F CB 1.334 40.323 39.000 -0.019 0.000 1.167 67 F HN 0.288 nan 8.300 nan 0.000 0.529 68 A N 4.170 127.074 122.820 0.141 0.000 2.354 68 A HA 0.634 4.954 4.320 0.000 0.000 0.269 68 A C -0.709 176.892 177.584 0.027 0.000 1.109 68 A CA -0.496 51.575 52.037 0.055 0.000 0.800 68 A CB 0.194 19.200 19.000 0.009 0.000 1.045 68 A HN 0.777 nan 8.150 nan 0.000 0.489 69 L N 2.661 123.890 121.223 0.010 0.000 2.305 69 L HA 0.539 4.880 4.340 0.000 0.000 0.284 69 L C -1.011 175.856 176.870 -0.005 0.000 1.013 69 L CA -0.690 54.144 54.840 -0.010 0.000 0.819 69 L CB 1.699 43.770 42.059 0.019 0.000 1.227 69 L HN 0.398 nan 8.230 nan 0.000 0.417 70 V N 4.272 124.163 119.914 -0.039 0.000 2.482 70 V HA 0.302 4.423 4.120 0.000 0.000 0.295 70 V C 0.006 176.205 176.094 0.174 0.000 1.026 70 V CA -0.641 61.697 62.300 0.064 0.000 0.856 70 V CB 2.323 34.113 31.823 -0.056 0.000 1.001 70 V HN 0.402 nan 8.190 nan 0.000 0.424 71 V N 5.991 126.044 119.914 0.233 0.000 2.530 71 V HA 0.419 4.539 4.120 0.000 0.000 0.282 71 V C 0.025 176.326 176.094 0.345 0.000 1.048 71 V CA -0.196 62.259 62.300 0.258 0.000 0.997 71 V CB 1.704 33.664 31.823 0.230 0.000 0.987 71 V HN 0.762 nan 8.190 nan 0.000 0.477 72 V N 1.970 122.068 119.914 0.306 0.000 2.419 72 V HA 0.767 4.887 4.120 0.000 0.000 0.287 72 V C -0.476 175.757 176.094 0.232 0.000 1.017 72 V CA -0.247 62.227 62.300 0.291 0.000 0.844 72 V CB 1.427 33.390 31.823 0.234 0.000 1.011 72 V HN 0.831 nan 8.190 nan 0.000 0.429 73 T N 3.607 118.316 114.554 0.259 0.000 2.928 73 T HA 0.496 4.846 4.350 0.000 0.000 0.296 73 T C -0.589 174.228 174.700 0.196 0.000 1.000 73 T CA -0.443 61.794 62.100 0.227 0.000 0.989 73 T CB 1.306 70.345 68.868 0.285 0.000 1.005 73 T HN 0.762 nan 8.240 nan 0.000 0.442 74 N N 3.998 122.784 118.700 0.144 0.000 2.513 74 N HA 0.276 5.016 4.740 0.000 0.000 0.268 74 N C -0.267 175.320 175.510 0.128 0.000 1.180 74 N CA -0.106 53.015 53.050 0.119 0.000 0.948 74 N CB 0.822 39.368 38.487 0.099 0.000 1.083 74 N HN 0.538 nan 8.380 nan 0.000 0.455 75 Q N 0.540 120.393 119.800 0.088 0.000 3.048 75 Q HA 0.119 4.459 4.340 0.000 0.000 0.337 75 Q C 0.311 176.312 176.000 0.002 0.000 0.845 75 Q CA -0.115 55.742 55.803 0.089 0.000 0.942 75 Q CB 0.308 29.001 28.738 -0.075 0.000 1.454 75 Q HN 0.704 nan 8.270 nan 0.000 0.392 76 S N -1.936 113.814 115.700 0.083 0.000 2.515 76 S HA -0.056 4.415 4.470 0.000 0.000 0.231 76 S C 1.700 176.269 174.600 -0.051 0.000 0.987 76 S CA 0.893 59.130 58.200 0.061 0.000 0.936 76 S CB 0.003 63.333 63.200 0.216 0.000 0.766 76 S HN 0.517 nan 8.310 nan 0.000 0.528 77 G N 1.758 110.554 108.800 -0.007 0.000 2.479 77 G HA2 -0.059 3.901 3.960 0.000 0.000 0.220 77 G HA3 -0.059 3.901 3.960 0.000 0.000 0.220 77 G C 1.226 175.516 174.900 -1.016 0.000 1.115 77 G CA 0.793 45.616 45.100 -0.461 0.000 0.757 77 G HN 0.586 nan 8.290 nan 0.000 0.560 78 I N 1.081 121.098 120.570 -0.920 0.000 2.133 78 I HA -0.117 4.053 4.170 0.000 0.000 0.238 78 I C 3.249 179.020 176.117 -0.576 0.000 1.074 78 I CA 1.041 61.820 61.300 -0.869 0.000 1.342 78 I CB -0.206 37.292 38.000 -0.837 0.000 1.053 78 I HN 0.216 nan 8.210 nan 0.000 0.404 79 A N 0.552 123.136 122.820 -0.394 0.000 1.978 79 A HA -0.269 4.051 4.320 0.000 0.000 0.220 79 A C 2.300 179.802 177.584 -0.137 0.000 1.170 79 A CA 2.041 54.009 52.037 -0.116 0.000 0.636 79 A CB -0.590 18.430 19.000 0.033 0.000 0.810 79 A HN 0.344 nan 8.150 nan 0.000 0.448 80 R N -1.062 119.284 120.500 -0.257 0.000 2.148 80 R HA 0.114 4.454 4.340 0.000 0.000 0.223 80 R C 1.326 177.467 176.300 -0.266 0.000 1.088 80 R CA 1.455 57.394 56.100 -0.267 0.000 0.985 80 R CB -0.395 29.696 30.300 -0.349 0.000 0.880 80 R HN 0.892 nan 8.270 nan 0.000 0.451 81 G N -0.238 108.368 108.800 -0.323 0.000 2.159 81 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 81 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 81 G C 0.689 175.400 174.900 -0.315 0.000 0.986 81 G CA 0.349 45.293 45.100 -0.259 0.000 0.651 81 G HN 0.227 nan 8.290 nan 0.000 0.523 82 K N -0.491 119.615 120.400 -0.490 0.000 2.097 82 K HA 0.149 4.470 4.320 0.000 0.000 0.206 82 K C 1.022 177.430 176.600 -0.320 0.000 1.049 82 K CA 1.822 57.837 56.287 -0.454 0.000 0.933 82 K CB -0.321 31.729 32.500 -0.749 0.000 0.717 82 K HN 1.011 nan 8.250 nan 0.000 0.442 83 F N -1.997 117.698 119.950 -0.426 0.000 2.741 83 F HA 0.374 4.901 4.527 0.000 0.000 0.313 83 F C -0.321 175.337 175.800 -0.237 0.000 1.153 83 F CA -1.501 56.241 58.000 -0.429 0.000 0.931 83 F CB 0.714 39.244 39.000 -0.783 0.000 1.335 83 F HN -0.156 nan 8.300 nan 0.000 0.460 84 T N -2.816 111.780 114.554 0.071 0.000 2.912 84 T HA 0.321 4.671 4.350 0.000 0.000 0.280 84 T C 0.536 175.295 174.700 0.098 0.000 0.989 84 T CA -0.141 61.967 62.100 0.014 0.000 0.995 84 T CB 1.752 70.656 68.868 0.060 0.000 1.077 84 T HN 0.927 nan 8.240 nan 0.000 0.531 85 E N 0.159 120.370 120.200 0.018 0.000 2.150 85 E HA -0.078 4.272 4.350 0.000 0.000 0.193 85 E C 2.253 178.957 176.600 0.174 0.000 0.985 85 E CA 0.953 57.397 56.400 0.073 0.000 0.814 85 E CB -0.421 29.331 29.700 0.085 0.000 0.752 85 E HN 0.794 nan 8.360 nan 0.000 0.466 86 A N 0.515 123.420 122.820 0.141 0.000 1.969 86 A HA -0.201 4.119 4.320 0.000 0.000 0.218 86 A C 1.971 179.620 177.584 0.109 0.000 1.169 86 A CA 1.165 53.272 52.037 0.117 0.000 0.635 86 A CB -0.274 18.782 19.000 0.094 0.000 0.810 86 A HN 0.242 nan 8.150 nan 0.000 0.445 87 Q N -1.938 117.950 119.800 0.147 0.000 2.123 87 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 87 Q C 1.854 177.916 176.000 0.103 0.000 0.966 87 Q CA 1.400 57.283 55.803 0.133 0.000 0.845 87 Q CB -0.235 28.622 28.738 0.198 0.000 0.907 87 Q HN 0.760 nan 8.270 nan 0.000 0.439 88 F N 1.858 121.847 119.950 0.064 0.000 2.102 88 F HA -0.181 4.346 4.527 0.000 0.000 0.298 88 F C 1.861 177.603 175.800 -0.097 0.000 1.105 88 F CA 1.568 59.556 58.000 -0.019 0.000 1.239 88 F CB 0.029 39.023 39.000 -0.010 0.000 0.991 88 F HN 0.002 nan 8.300 nan 0.000 0.474 89 E N -0.572 119.595 120.200 -0.055 0.000 2.110 89 E HA -0.190 4.160 4.350 0.000 0.000 0.193 89 E C 2.124 178.625 176.600 -0.166 0.000 0.988 89 E CA 1.754 58.070 56.400 -0.141 0.000 0.804 89 E CB -0.272 29.450 29.700 0.035 0.000 0.745 89 E HN 0.406 nan 8.360 nan 0.000 0.458 90 T N 1.350 115.849 114.554 -0.091 0.000 2.737 90 T HA -0.125 4.225 4.350 0.000 0.000 0.265 90 T C 1.804 176.458 174.700 -0.076 0.000 1.038 90 T CA 0.810 62.883 62.100 -0.046 0.000 1.144 90 T CB -0.181 68.678 68.868 -0.015 0.000 0.866 90 T HN 0.071 nan 8.240 nan 0.000 0.434 91 L N 1.122 122.238 121.223 -0.177 0.000 2.131 91 L HA -0.027 4.313 4.340 0.000 0.000 0.210 91 L C 2.261 179.010 176.870 -0.201 0.000 1.092 91 L CA 1.771 56.487 54.840 -0.207 0.000 0.759 91 L CB -1.057 40.839 42.059 -0.271 0.000 0.903 91 L HN 0.149 nan 8.230 nan 0.000 0.435 92 T N -0.834 113.487 114.554 -0.389 0.000 2.942 92 T HA -0.096 4.255 4.350 0.000 0.000 0.265 92 T C 1.695 176.280 174.700 -0.190 0.000 1.062 92 T CA 1.312 63.168 62.100 -0.406 0.000 1.139 92 T CB -0.093 68.352 68.868 -0.705 0.000 0.883 92 T HN 0.449 nan 8.240 nan 0.000 0.468 93 E N -0.067 120.072 120.200 -0.101 0.000 2.051 93 E HA -0.145 4.205 4.350 0.000 0.000 0.192 93 E C 1.881 178.576 176.600 0.159 0.000 0.991 93 E CA 1.037 57.436 56.400 -0.001 0.000 0.799 93 E CB -0.154 29.613 29.700 0.112 0.000 0.748 93 E HN 0.621 nan 8.360 nan 0.000 0.449 94 W N 1.361 122.666 121.300 0.007 0.000 2.338 94 W HA -0.218 4.442 4.660 -0.000 0.000 0.304 94 W C 2.216 178.714 176.519 -0.036 0.000 1.212 94 W CA 1.684 59.048 57.345 0.033 0.000 1.264 94 W CB -0.130 29.276 29.460 -0.091 0.000 1.142 94 W HN -0.010 nan 8.180 nan 0.000 0.512 95 M N 0.362 119.965 119.600 0.005 0.000 2.117 95 M HA -0.193 4.287 4.480 0.000 0.000 0.262 95 M C 1.802 177.990 176.300 -0.186 0.000 1.065 95 M CA 2.586 57.740 55.300 -0.243 0.000 1.114 95 M CB -0.655 31.801 32.600 -0.239 0.000 1.361 95 M HN 0.014 nan 8.290 nan 0.000 0.408 96 D N -0.586 119.713 120.400 -0.168 0.000 2.097 96 D HA -0.199 4.442 4.640 0.000 0.000 0.195 96 D C 1.563 177.714 176.300 -0.247 0.000 0.989 96 D CA 1.862 55.730 54.000 -0.220 0.000 0.827 96 D CB -0.366 40.247 40.800 -0.310 0.000 0.966 96 D HN 0.546 nan 8.370 nan 0.000 0.456 97 W N 0.646 121.824 121.300 -0.203 0.000 2.355 97 W HA -0.124 4.536 4.660 -0.000 0.000 0.309 97 W C 2.970 179.315 176.519 -0.290 0.000 1.206 97 W CA 1.183 58.398 57.345 -0.218 0.000 1.284 97 W CB -0.386 28.943 29.460 -0.218 0.000 1.145 97 W HN -0.098 nan 8.180 nan 0.000 0.502 98 S N 0.610 116.177 115.700 -0.221 0.000 2.382 98 S HA -0.169 4.301 4.470 0.000 0.000 0.228 98 S C 1.771 176.221 174.600 -0.250 0.000 1.027 98 S CA 1.234 59.219 58.200 -0.359 0.000 0.991 98 S CB -0.661 62.110 63.200 -0.715 0.000 0.823 98 S HN 0.194 nan 8.310 nan 0.000 0.469 99 L N 1.087 122.191 121.223 -0.199 0.000 2.044 99 L HA -0.061 4.279 4.340 0.000 0.000 0.205 99 L C 2.864 179.667 176.870 -0.112 0.000 1.075 99 L CA 1.167 55.910 54.840 -0.163 0.000 0.747 99 L CB -0.743 41.266 42.059 -0.084 0.000 0.903 99 L HN 0.330 nan 8.230 nan 0.000 0.435 100 A N -0.128 122.639 122.820 -0.088 0.000 1.940 100 A HA -0.295 4.025 4.320 0.000 0.000 0.219 100 A C 1.930 179.505 177.584 -0.015 0.000 1.176 100 A CA 2.145 54.149 52.037 -0.055 0.000 0.631 100 A CB -0.651 18.301 19.000 -0.080 0.000 0.814 100 A HN 0.457 nan 8.150 nan 0.000 0.446 101 D N -0.694 119.705 120.400 -0.001 0.000 2.264 101 D HA -0.082 4.558 4.640 0.000 0.000 0.208 101 D C 1.577 177.848 176.300 -0.047 0.000 0.966 101 D CA 0.759 54.757 54.000 -0.005 0.000 0.864 101 D CB -0.032 40.758 40.800 -0.018 0.000 0.933 101 D HN 0.383 nan 8.370 nan 0.000 0.499 102 R N 0.303 120.755 120.500 -0.081 0.000 2.609 102 R HA 0.113 4.453 4.340 0.000 0.000 0.326 102 R C -0.388 175.870 176.300 -0.069 0.000 1.090 102 R CA 0.036 56.083 56.100 -0.089 0.000 1.072 102 R CB 0.293 30.509 30.300 -0.140 0.000 1.330 102 R HN 0.084 nan 8.270 nan 0.000 0.572 103 D N 0.435 120.806 120.400 -0.049 0.000 2.870 103 D HA -0.115 4.525 4.640 0.000 0.000 0.228 103 D C -0.673 175.604 176.300 -0.038 0.000 1.147 103 D CA 0.797 54.776 54.000 -0.035 0.000 0.757 103 D CB -1.219 39.565 40.800 -0.028 0.000 1.091 103 D HN 0.044 nan 8.370 nan 0.000 0.429 104 V N 1.143 121.026 119.914 -0.051 0.000 2.326 104 V HA 0.254 4.374 4.120 0.000 0.000 0.281 104 V C 0.042 176.110 176.094 -0.044 0.000 1.015 104 V CA -0.675 61.600 62.300 -0.043 0.000 0.823 104 V CB 1.947 33.738 31.823 -0.053 0.000 1.009 104 V HN -0.014 nan 8.190 nan 0.000 0.436 105 D N 4.999 125.381 120.400 -0.031 0.000 2.454 105 D HA 0.354 4.994 4.640 0.000 0.000 0.225 105 D C 0.002 176.287 176.300 -0.025 0.000 1.081 105 D CA -0.294 53.681 54.000 -0.041 0.000 0.864 105 D CB 0.816 41.595 40.800 -0.035 0.000 1.040 105 D HN 0.399 nan 8.370 nan 0.000 0.517 106 L N 3.641 124.845 121.223 -0.032 0.000 2.499 106 L HA 0.080 4.420 4.340 0.000 0.000 0.273 106 L C 1.252 178.124 176.870 0.003 0.000 1.195 106 L CA 0.078 54.915 54.840 -0.005 0.000 0.882 106 L CB 0.687 42.743 42.059 -0.006 0.000 1.133 106 L HN 0.463 nan 8.230 nan 0.000 0.483 107 D N 2.312 122.731 120.400 0.033 0.000 2.289 107 D HA 0.085 4.725 4.640 0.000 0.000 0.207 107 D C 0.778 177.138 176.300 0.100 0.000 0.966 107 D CA 0.623 54.658 54.000 0.059 0.000 0.868 107 D CB 0.834 41.670 40.800 0.060 0.000 0.943 107 D HN 0.731 nan 8.370 nan 0.000 0.514 108 G N 0.286 109.148 108.800 0.103 0.000 2.655 108 G HA2 0.496 4.457 3.960 0.000 0.000 0.296 108 G HA3 0.496 4.457 3.960 0.000 0.000 0.296 108 G C -1.576 173.395 174.900 0.118 0.000 1.485 108 G CA -0.666 44.500 45.100 0.111 0.000 0.869 108 G HN 0.001 nan 8.290 nan 0.000 0.540 109 I N 1.457 122.002 120.570 -0.042 0.000 2.476 109 I HA 0.341 4.511 4.170 0.000 0.000 0.281 109 I C -1.213 174.906 176.117 0.003 0.000 1.040 109 I CA -0.636 60.712 61.300 0.080 0.000 1.094 109 I CB 1.641 39.679 38.000 0.063 0.000 1.219 109 I HN 0.411 nan 8.210 nan 0.000 0.450 110 Y N 6.010 126.454 120.300 0.241 0.000 2.446 110 Y HA 0.631 5.182 4.550 0.000 0.000 0.338 110 Y C -0.378 175.713 175.900 0.317 0.000 1.055 110 Y CA -0.771 57.462 58.100 0.222 0.000 1.101 110 Y CB 1.990 40.528 38.460 0.129 0.000 1.221 110 Y HN 0.482 nan 8.280 nan 0.000 0.460 111 Y N -0.348 120.079 120.300 0.211 0.000 2.581 111 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 111 Y C -1.517 174.395 175.900 0.020 0.000 1.108 111 Y CA -1.959 56.189 58.100 0.081 0.000 1.033 111 Y CB 0.879 39.294 38.460 -0.075 0.000 1.318 111 Y HN 0.744 nan 8.280 nan 0.000 0.459 112 C N 6.042 125.344 119.300 0.003 0.000 2.293 112 C HA 0.601 5.061 4.460 0.000 0.000 0.323 112 C C -1.894 173.086 174.990 -0.017 0.000 1.240 112 C CA -2.162 56.840 59.018 -0.026 0.000 1.497 112 C CB 0.973 28.754 27.740 0.068 0.000 2.171 112 C HN 0.773 nan 8.230 nan 0.000 0.465 113 P HA 0.104 nan 4.420 nan 0.000 0.255 113 P C 0.050 177.177 177.300 -0.288 0.000 1.248 113 P CA 0.630 63.545 63.100 -0.308 0.000 0.807 113 P CB -0.114 31.267 31.700 -0.531 0.000 1.150 114 H N 0.150 119.239 119.070 0.032 0.000 2.482 114 H HA 0.389 4.946 4.556 0.000 0.000 0.344 114 H C -0.203 175.206 175.328 0.135 0.000 1.151 114 H CA 0.330 56.440 56.048 0.104 0.000 1.300 114 H CB 1.227 31.035 29.762 0.076 0.000 1.494 114 H HN 0.132 nan 8.280 nan 0.000 0.542 115 H N 2.172 121.345 119.070 0.173 0.000 3.026 115 H HA 0.114 4.670 4.556 0.000 0.000 0.352 115 H C -2.304 173.084 175.328 0.099 0.000 1.090 115 H CA -1.692 54.421 56.048 0.108 0.000 1.268 115 H CB 2.690 32.490 29.762 0.064 0.000 1.816 115 H HN 0.277 nan 8.280 nan 0.000 0.518 116 P HA -0.096 nan 4.420 nan 0.000 0.218 116 P C 0.573 177.969 177.300 0.160 0.000 1.148 116 P CA 1.293 64.422 63.100 0.047 0.000 0.822 116 P CB 0.375 32.047 31.700 -0.048 0.000 0.784 117 Q N -0.599 119.416 119.800 0.358 0.000 2.204 117 Q HA 0.232 4.572 4.340 0.000 0.000 0.209 117 Q C 0.847 176.941 176.000 0.156 0.000 0.861 117 Q CA -0.416 55.529 55.803 0.237 0.000 0.971 117 Q CB 0.115 28.991 28.738 0.230 0.000 1.095 117 Q HN 0.132 nan 8.270 nan 0.000 0.486 118 G N 0.241 109.153 108.800 0.187 0.000 2.321 118 G HA2 -0.041 3.919 3.960 0.000 0.000 0.237 118 G HA3 -0.041 3.919 3.960 0.000 0.000 0.237 118 G C 0.495 175.423 174.900 0.047 0.000 1.282 118 G CA -0.222 44.935 45.100 0.096 0.000 0.886 118 G HN 0.155 nan 8.290 nan 0.000 0.528 119 S N 0.549 116.248 115.700 -0.001 0.000 2.470 119 S HA -0.011 4.459 4.470 0.000 0.000 0.225 119 S C 1.146 175.751 174.600 0.009 0.000 1.006 119 S CA 0.082 58.277 58.200 -0.008 0.000 0.934 119 S CB 0.268 63.443 63.200 -0.041 0.000 0.778 119 S HN 0.391 nan 8.310 nan 0.000 0.517 120 V N 3.127 123.063 119.914 0.036 0.000 2.353 120 V HA 0.176 4.296 4.120 0.000 0.000 0.264 120 V C 1.315 177.456 176.094 0.078 0.000 1.049 120 V CA -0.326 62.022 62.300 0.080 0.000 0.896 120 V CB 0.962 32.891 31.823 0.177 0.000 1.025 120 V HN 0.340 nan 8.190 nan 0.000 0.475 121 E N 3.290 123.496 120.200 0.010 0.000 2.086 121 E HA -0.295 4.055 4.350 0.000 0.000 0.200 121 E C 1.980 178.531 176.600 -0.082 0.000 1.012 121 E CA 2.048 58.436 56.400 -0.020 0.000 0.812 121 E CB 0.225 29.904 29.700 -0.035 0.000 0.743 121 E HN 0.900 nan 8.360 nan 0.000 0.453 122 E N -0.810 119.258 120.200 -0.220 0.000 2.187 122 E HA -0.208 4.142 4.350 0.000 0.000 0.199 122 E C 1.057 177.282 176.600 -0.625 0.000 1.004 122 E CA 1.408 57.503 56.400 -0.508 0.000 0.813 122 E CB -0.079 29.132 29.700 -0.815 0.000 0.736 122 E HN 0.226 nan 8.360 nan 0.000 0.468 123 F N -0.358 119.592 119.950 -0.001 0.000 2.688 123 F HA 0.278 4.805 4.527 0.000 0.000 0.310 123 F C 0.766 176.653 175.800 0.146 0.000 1.098 123 F CA -0.496 57.493 58.000 -0.019 0.000 1.228 123 F CB 0.367 39.220 39.000 -0.246 0.000 1.042 123 F HN -0.199 nan 8.300 nan 0.000 0.557 124 R N 3.340 123.967 120.500 0.210 0.000 2.242 124 R HA 0.331 4.671 4.340 0.000 0.000 0.334 124 R C -0.593 175.790 176.300 0.139 0.000 1.071 124 R CA 0.253 56.455 56.100 0.171 0.000 0.922 124 R CB 0.100 30.459 30.300 0.099 0.000 1.023 124 R HN 0.528 nan 8.270 nan 0.000 0.458 125 Q N 1.486 121.371 119.800 0.141 0.000 2.889 125 Q HA 0.093 4.433 4.340 0.000 0.000 0.262 125 Q C -1.824 174.180 176.000 0.007 0.000 0.966 125 Q CA -0.978 54.853 55.803 0.046 0.000 0.858 125 Q CB 0.746 29.482 28.738 -0.004 0.000 1.845 125 Q HN 0.263 nan 8.270 nan 0.000 0.464 126 V N 1.445 121.333 119.914 -0.042 0.000 2.811 126 V HA 0.486 4.606 4.120 0.000 0.000 0.302 126 V C 0.794 176.797 176.094 -0.152 0.000 1.063 126 V CA 0.346 62.602 62.300 -0.074 0.000 1.088 126 V CB 0.492 32.277 31.823 -0.063 0.000 0.982 126 V HN 1.018 nan 8.190 nan 0.000 0.485 127 C N 1.831 121.019 119.300 -0.186 0.000 3.321 127 C HA 0.776 5.236 4.460 0.000 0.000 0.363 127 C C 0.036 174.802 174.990 -0.373 0.000 1.705 127 C CA -0.209 58.645 59.018 -0.273 0.000 1.298 127 C CB 1.732 29.287 27.740 -0.308 0.000 2.086 127 C HN 0.776 nan 8.230 nan 0.000 0.438 128 D N -1.007 119.186 120.400 -0.345 0.000 2.599 128 D HA 0.131 4.771 4.640 0.000 0.000 0.249 128 D C 1.078 177.294 176.300 -0.140 0.000 1.313 128 D CA 0.121 53.854 54.000 -0.444 0.000 0.815 128 D CB -0.860 39.713 40.800 -0.378 0.000 1.077 128 D HN 0.819 nan 8.370 nan 0.000 0.492 129 C N -1.105 118.152 119.300 -0.071 0.000 2.912 129 C HA 0.372 4.833 4.460 0.000 0.000 0.274 129 C C 1.163 176.189 174.990 0.060 0.000 1.248 129 C CA -0.909 58.110 59.018 0.001 0.000 1.694 129 C CB -1.229 26.509 27.740 -0.004 0.000 2.024 129 C HN 0.128 nan 8.230 nan 0.000 0.605 130 R N 2.891 123.449 120.500 0.096 0.000 2.288 130 R HA 0.210 4.551 4.340 0.000 0.000 0.330 130 R C -0.199 176.171 176.300 0.117 0.000 1.069 130 R CA 0.029 56.201 56.100 0.119 0.000 0.941 130 R CB 0.280 30.656 30.300 0.128 0.000 0.998 130 R HN 0.491 nan 8.270 nan 0.000 0.452 131 K N 6.042 126.478 120.400 0.061 0.000 2.550 131 K HA -0.035 4.285 4.320 0.000 0.000 0.280 131 K C -1.603 174.974 176.600 -0.038 0.000 0.987 131 K CA -0.801 55.492 56.287 0.010 0.000 1.048 131 K CB 0.512 33.019 32.500 0.012 0.000 0.879 131 K HN 0.513 nan 8.250 nan 0.000 0.491 132 P HA -0.074 nan 4.420 nan 0.000 0.245 132 P C -0.443 176.771 177.300 -0.143 0.000 1.212 132 P CA 0.538 63.560 63.100 -0.131 0.000 0.774 132 P CB 0.212 31.816 31.700 -0.160 0.000 0.999 133 H N 2.405 121.448 119.070 -0.045 0.000 3.001 133 H HA 0.034 4.590 4.556 0.000 0.000 0.334 133 H C -1.396 173.893 175.328 -0.066 0.000 1.034 133 H CA -0.644 55.372 56.048 -0.054 0.000 1.420 133 H CB 0.245 29.977 29.762 -0.051 0.000 1.405 133 H HN 0.178 nan 8.280 nan 0.000 0.593 134 P HA 0.056 nan 4.420 nan 0.000 0.261 134 P C 1.431 178.691 177.300 -0.068 0.000 1.352 134 P CA 0.250 63.320 63.100 -0.050 0.000 0.891 134 P CB 0.018 31.670 31.700 -0.081 0.000 1.383 135 G N 1.421 110.204 108.800 -0.029 0.000 2.599 135 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 135 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 135 G C 1.515 176.363 174.900 -0.086 0.000 1.193 135 G CA 1.099 46.166 45.100 -0.054 0.000 0.778 135 G HN 0.196 nan 8.290 nan 0.000 0.589 136 M N -0.506 119.050 119.600 -0.073 0.000 2.144 136 M HA -0.067 4.413 4.480 0.000 0.000 0.260 136 M C 2.533 178.661 176.300 -0.288 0.000 1.067 136 M CA 1.098 56.327 55.300 -0.118 0.000 1.095 136 M CB -0.335 32.269 32.600 0.007 0.000 1.365 136 M HN 0.176 nan 8.290 nan 0.000 0.406 137 L N -0.336 120.738 121.223 -0.248 0.000 2.109 137 L HA -0.114 4.226 4.340 0.000 0.000 0.207 137 L C 2.153 178.868 176.870 -0.259 0.000 1.086 137 L CA 1.331 55.946 54.840 -0.375 0.000 0.760 137 L CB -0.685 41.006 42.059 -0.613 0.000 0.910 137 L HN 0.267 nan 8.230 nan 0.000 0.437 138 L N -1.793 119.316 121.223 -0.190 0.000 2.093 138 L HA -0.148 4.193 4.340 0.000 0.000 0.208 138 L C 2.547 179.367 176.870 -0.084 0.000 1.085 138 L CA 0.802 55.577 54.840 -0.109 0.000 0.755 138 L CB -0.616 41.395 42.059 -0.080 0.000 0.904 138 L HN 0.180 nan 8.230 nan 0.000 0.435 139 S N 0.177 115.794 115.700 -0.137 0.000 2.348 139 S HA -0.188 4.282 4.470 0.000 0.000 0.221 139 S C 2.253 176.783 174.600 -0.118 0.000 1.033 139 S CA 1.322 59.462 58.200 -0.100 0.000 1.010 139 S CB -0.330 62.818 63.200 -0.087 0.000 0.891 139 S HN 0.491 nan 8.310 nan 0.000 0.442 140 A N 1.980 124.550 122.820 -0.418 0.000 1.883 140 A HA -0.191 4.129 4.320 0.000 0.000 0.217 140 A C 2.093 179.736 177.584 0.098 0.000 1.186 140 A CA 1.817 53.740 52.037 -0.191 0.000 0.624 140 A CB -0.670 18.227 19.000 -0.172 0.000 0.822 140 A HN 0.452 nan 8.150 nan 0.000 0.444 141 R N -0.405 120.157 120.500 0.103 0.000 2.083 141 R HA -0.201 4.139 4.340 0.000 0.000 0.237 141 R C 1.444 177.777 176.300 0.055 0.000 1.137 141 R CA 2.101 58.275 56.100 0.124 0.000 0.951 141 R CB -0.484 29.871 30.300 0.093 0.000 0.851 141 R HN 0.468 nan 8.270 nan 0.000 0.434 142 D N -0.616 119.806 120.400 0.037 0.000 2.144 142 D HA -0.178 4.462 4.640 0.000 0.000 0.199 142 D C 1.618 177.844 176.300 -0.123 0.000 0.984 142 D CA 1.070 55.074 54.000 0.006 0.000 0.834 142 D CB -0.388 40.440 40.800 0.047 0.000 0.955 142 D HN 0.288 nan 8.370 nan 0.000 0.465 143 Y N 0.748 120.968 120.300 -0.134 0.000 2.200 143 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 143 Y C 1.902 177.631 175.900 -0.286 0.000 1.137 143 Y CA 1.285 59.303 58.100 -0.138 0.000 1.163 143 Y CB -0.031 38.470 38.460 0.068 0.000 0.988 143 Y HN -0.102 nan 8.280 nan 0.000 0.518 144 L N -0.981 120.152 121.223 -0.149 0.000 2.693 144 L HA 0.107 4.447 4.340 0.000 0.000 0.235 144 L C -0.331 176.492 176.870 -0.078 0.000 1.127 144 L CA 0.039 54.803 54.840 -0.127 0.000 0.914 144 L CB -0.206 41.898 42.059 0.075 0.000 1.193 144 L HN 0.188 nan 8.230 nan 0.000 0.502 145 H N 0.181 119.271 119.070 0.034 0.000 2.765 145 H HA -0.101 4.455 4.556 0.000 0.000 0.332 145 H C 0.083 175.436 175.328 0.041 0.000 1.180 145 H CA 0.424 56.489 56.048 0.028 0.000 1.142 145 H CB -1.729 28.031 29.762 -0.004 0.000 1.576 145 H HN 0.292 nan 8.280 nan 0.000 0.420 146 I N 1.208 121.861 120.570 0.138 0.000 2.519 146 I HA -0.004 4.166 4.170 0.000 0.000 0.287 146 I C 1.178 177.372 176.117 0.128 0.000 1.047 146 I CA 0.008 61.387 61.300 0.131 0.000 1.381 146 I CB 0.791 38.896 38.000 0.175 0.000 1.417 146 I HN 0.138 nan 8.210 nan 0.000 0.540 147 D N 7.123 127.586 120.400 0.105 0.000 2.435 147 D HA 0.084 4.724 4.640 0.000 0.000 0.230 147 D C 0.897 177.259 176.300 0.104 0.000 1.215 147 D CA -0.241 53.810 54.000 0.084 0.000 0.947 147 D CB 0.772 41.605 40.800 0.055 0.000 1.048 147 D HN 0.331 nan 8.370 nan 0.000 0.512 148 M N 2.476 122.136 119.600 0.100 0.000 2.117 148 M HA -0.103 4.378 4.480 0.000 0.000 0.262 148 M C 2.068 178.391 176.300 0.038 0.000 1.065 148 M CA 0.856 56.216 55.300 0.101 0.000 1.114 148 M CB -1.424 31.203 32.600 0.045 0.000 1.361 148 M HN 0.467 nan 8.290 nan 0.000 0.408 149 A N 0.101 122.927 122.820 0.010 0.000 1.940 149 A HA 0.022 4.342 4.320 0.000 0.000 0.219 149 A C 2.129 179.686 177.584 -0.045 0.000 1.176 149 A CA 1.952 53.974 52.037 -0.027 0.000 0.631 149 A CB -0.755 18.235 19.000 -0.016 0.000 0.814 149 A HN 0.499 nan 8.150 nan 0.000 0.446 150 A N -0.885 121.937 122.820 0.003 0.000 2.337 150 A HA 0.524 4.844 4.320 0.000 0.000 0.227 150 A C 0.868 178.500 177.584 0.081 0.000 1.259 150 A CA 0.307 52.358 52.037 0.024 0.000 0.870 150 A CB -0.183 18.849 19.000 0.055 0.000 0.927 150 A HN 0.314 nan 8.150 nan 0.000 0.497 151 S N -1.588 114.132 115.700 0.033 0.000 2.747 151 S HA 0.767 5.237 4.470 0.000 0.000 0.300 151 S C -1.037 173.505 174.600 -0.096 0.000 1.121 151 S CA -0.264 58.036 58.200 0.167 0.000 0.995 151 S CB 0.701 64.101 63.200 0.334 0.000 1.113 151 S HN 0.359 nan 8.310 nan 0.000 0.547 152 Y N 0.395 120.759 120.300 0.107 0.000 2.545 152 Y HA 0.652 5.202 4.550 0.000 0.000 0.348 152 Y C -0.339 175.630 175.900 0.114 0.000 1.002 152 Y CA -1.069 57.026 58.100 -0.008 0.000 1.039 152 Y CB 1.711 40.083 38.460 -0.147 0.000 1.271 152 Y HN 0.454 nan 8.280 nan 0.000 0.467 153 M N 2.908 122.614 119.600 0.176 0.000 2.142 153 M HA 0.614 5.095 4.480 0.000 0.000 0.299 153 M C -2.199 174.161 176.300 0.101 0.000 0.960 153 M CA -0.905 54.488 55.300 0.155 0.000 0.920 153 M CB 1.107 33.732 32.600 0.041 0.000 1.541 153 M HN 0.313 nan 8.290 nan 0.000 0.429 154 V N 4.826 124.807 119.914 0.112 0.000 2.417 154 V HA 1.024 5.144 4.120 0.000 0.000 0.291 154 V C 0.426 176.564 176.094 0.074 0.000 1.024 154 V CA -0.263 62.085 62.300 0.079 0.000 0.861 154 V CB 0.942 32.803 31.823 0.063 0.000 0.985 154 V HN 0.994 nan 8.190 nan 0.000 0.436 155 G N 2.748 111.582 108.800 0.057 0.000 2.608 155 G HA2 0.527 4.488 3.960 0.000 0.000 0.291 155 G HA3 0.527 4.488 3.960 0.000 0.000 0.291 155 G C -0.682 174.239 174.900 0.035 0.000 1.425 155 G CA -0.007 45.121 45.100 0.047 0.000 0.787 155 G HN 0.582 nan 8.290 nan 0.000 0.484 156 D N -0.964 119.449 120.400 0.023 0.000 2.431 156 D HA 0.187 4.827 4.640 0.000 0.000 0.213 156 D C 0.446 176.751 176.300 0.008 0.000 1.130 156 D CA 0.213 54.221 54.000 0.014 0.000 0.834 156 D CB 0.722 41.523 40.800 0.001 0.000 0.985 156 D HN 0.279 nan 8.370 nan 0.000 0.504 157 K N -0.197 120.209 120.400 0.009 0.000 2.400 157 K HA 0.289 4.609 4.320 0.000 0.000 0.246 157 K C 0.373 176.972 176.600 -0.001 0.000 0.995 157 K CA -0.933 55.355 56.287 0.002 0.000 0.840 157 K CB 2.653 35.153 32.500 0.000 0.000 1.293 157 K HN -0.157 nan 8.250 nan 0.000 0.445 158 L N 2.401 123.620 121.223 -0.006 0.000 2.012 158 L HA -0.181 4.159 4.340 0.000 0.000 0.210 158 L C 2.140 178.996 176.870 -0.023 0.000 1.073 158 L CA 1.984 56.816 54.840 -0.013 0.000 0.748 158 L CB -0.505 41.544 42.059 -0.016 0.000 0.891 158 L HN 0.837 nan 8.230 nan 0.000 0.431 159 E N -1.477 118.709 120.200 -0.023 0.000 2.209 159 E HA -0.267 4.083 4.350 0.000 0.000 0.196 159 E C 1.330 177.913 176.600 -0.028 0.000 0.993 159 E CA 1.534 57.914 56.400 -0.034 0.000 0.819 159 E CB -0.593 29.091 29.700 -0.026 0.000 0.745 159 E HN 0.581 nan 8.360 nan 0.000 0.477 160 D N 0.748 121.140 120.400 -0.012 0.000 2.097 160 D HA -0.105 4.535 4.640 0.000 0.000 0.197 160 D C 2.057 178.342 176.300 -0.024 0.000 0.984 160 D CA 1.142 55.138 54.000 -0.007 0.000 0.826 160 D CB -0.091 40.717 40.800 0.014 0.000 0.973 160 D HN 0.254 nan 8.370 nan 0.000 0.460 161 M N 0.675 120.261 119.600 -0.023 0.000 2.175 161 M HA -0.077 4.403 4.480 0.000 0.000 0.264 161 M C 2.106 178.376 176.300 -0.049 0.000 1.063 161 M CA 1.228 56.508 55.300 -0.032 0.000 1.119 161 M CB -0.984 31.604 32.600 -0.020 0.000 1.377 161 M HN 0.060 nan 8.290 nan 0.000 0.415 162 Q N -0.244 119.525 119.800 -0.051 0.000 2.123 162 Q HA -0.018 4.322 4.340 0.000 0.000 0.199 162 Q C 2.242 178.196 176.000 -0.076 0.000 0.966 162 Q CA 1.474 57.239 55.803 -0.064 0.000 0.845 162 Q CB -0.224 28.472 28.738 -0.070 0.000 0.907 162 Q HN 0.561 nan 8.270 nan 0.000 0.439 163 A N 1.162 123.936 122.820 -0.078 0.000 1.933 163 A HA -0.138 4.182 4.320 0.000 0.000 0.218 163 A C 2.267 179.776 177.584 -0.125 0.000 1.175 163 A CA 1.607 53.589 52.037 -0.091 0.000 0.628 163 A CB -0.681 18.271 19.000 -0.080 0.000 0.814 163 A HN 0.394 nan 8.150 nan 0.000 0.444 164 A N -0.830 121.918 122.820 -0.120 0.000 1.873 164 A HA -0.000 4.320 4.320 0.000 0.000 0.215 164 A C 2.315 179.823 177.584 -0.127 0.000 1.186 164 A CA 1.679 53.629 52.037 -0.146 0.000 0.616 164 A CB -1.103 17.831 19.000 -0.110 0.000 0.823 164 A HN 0.732 nan 8.150 nan 0.000 0.442 165 V N -0.130 119.727 119.914 -0.096 0.000 2.407 165 V HA -0.152 3.968 4.120 0.000 0.000 0.248 165 V C 2.744 178.792 176.094 -0.077 0.000 1.055 165 V CA 2.242 64.493 62.300 -0.081 0.000 1.049 165 V CB -0.650 31.135 31.823 -0.064 0.000 0.662 165 V HN 0.585 nan 8.190 nan 0.000 0.455 166 A N -0.464 122.308 122.820 -0.079 0.000 2.015 166 A HA 0.111 4.432 4.320 0.000 0.000 0.219 166 A C 2.215 179.750 177.584 -0.081 0.000 1.163 166 A CA 1.651 53.647 52.037 -0.069 0.000 0.646 166 A CB -0.631 18.333 19.000 -0.059 0.000 0.806 166 A HN 0.812 nan 8.150 nan 0.000 0.448 167 A N -1.352 121.399 122.820 -0.116 0.000 2.251 167 A HA 0.245 4.565 4.320 0.000 0.000 0.209 167 A C 0.930 178.445 177.584 -0.116 0.000 1.187 167 A CA 0.742 52.694 52.037 -0.142 0.000 0.823 167 A CB -0.484 18.369 19.000 -0.245 0.000 0.846 167 A HN 0.602 nan 8.150 nan 0.000 0.486 168 N N -1.230 117.412 118.700 -0.096 0.000 2.754 168 N HA -0.136 4.604 4.740 0.000 0.000 0.248 168 N C -0.512 174.948 175.510 -0.084 0.000 1.093 168 N CA 0.798 53.802 53.050 -0.077 0.000 0.699 168 N CB -1.922 36.532 38.487 -0.053 0.000 1.016 168 N HN 0.159 nan 8.380 nan 0.000 0.552 169 V N 0.103 119.949 119.914 -0.113 0.000 2.529 169 V HA 0.203 4.323 4.120 0.000 0.000 0.292 169 V C 2.145 178.157 176.094 -0.137 0.000 1.028 169 V CA 0.739 62.976 62.300 -0.104 0.000 1.074 169 V CB 0.863 32.613 31.823 -0.123 0.000 0.958 169 V HN 0.505 nan 8.190 nan 0.000 0.481 170 G N 4.555 113.257 108.800 -0.164 0.000 2.440 170 G HA2 -0.117 3.844 3.960 0.000 0.000 0.218 170 G HA3 -0.117 3.844 3.960 0.000 0.000 0.218 170 G C 0.628 175.336 174.900 -0.319 0.000 1.154 170 G CA 0.974 45.940 45.100 -0.222 0.000 0.767 170 G HN 0.639 nan 8.290 nan 0.000 0.552 171 T N 0.383 114.656 114.554 -0.469 0.000 2.879 171 T HA 0.505 4.855 4.350 0.000 0.000 0.290 171 T C -0.964 173.506 174.700 -0.383 0.000 0.993 171 T CA -0.635 61.119 62.100 -0.577 0.000 0.975 171 T CB 2.124 70.365 68.868 -1.045 0.000 0.981 171 T HN 0.117 nan 8.240 nan 0.000 0.439 172 K N 2.293 122.518 120.400 -0.292 0.000 2.293 172 K HA 0.662 4.982 4.320 0.000 0.000 0.267 172 K C -0.958 175.581 176.600 -0.101 0.000 1.010 172 K CA -0.820 55.381 56.287 -0.143 0.000 0.875 172 K CB 1.857 34.301 32.500 -0.095 0.000 1.106 172 K HN 0.283 nan 8.250 nan 0.000 0.450 173 V N 4.543 124.447 119.914 -0.018 0.000 2.384 173 V HA 0.288 4.408 4.120 0.000 0.000 0.287 173 V C -0.601 175.543 176.094 0.084 0.000 1.020 173 V CA -0.982 61.366 62.300 0.080 0.000 0.850 173 V CB 1.240 33.141 31.823 0.130 0.000 0.987 173 V HN 0.582 nan 8.190 nan 0.000 0.436 174 L N 6.748 128.030 121.223 0.098 0.000 2.325 174 L HA 0.791 5.131 4.340 0.000 0.000 0.279 174 L C -0.115 176.801 176.870 0.077 0.000 1.054 174 L CA 0.080 54.962 54.840 0.070 0.000 0.804 174 L CB 1.861 43.955 42.059 0.059 0.000 1.200 174 L HN 0.619 nan 8.230 nan 0.000 0.436 175 V N 2.104 122.050 119.914 0.054 0.000 2.815 175 V HA 0.624 4.744 4.120 0.000 0.000 0.314 175 V C 0.317 176.428 176.094 0.028 0.000 1.064 175 V CA -0.825 61.502 62.300 0.046 0.000 0.952 175 V CB 1.791 33.638 31.823 0.040 0.000 1.020 175 V HN 0.758 nan 8.190 nan 0.000 0.439 176 R N 1.079 121.593 120.500 0.022 0.000 2.555 176 R HA 0.187 4.527 4.340 0.000 0.000 0.272 176 R C 0.871 177.172 176.300 0.001 0.000 1.089 176 R CA 0.614 56.721 56.100 0.011 0.000 1.126 176 R CB -0.143 30.164 30.300 0.012 0.000 1.250 176 R HN 0.988 nan 8.270 nan 0.000 0.551 177 T N -3.870 110.682 114.554 -0.003 0.000 3.069 177 T HA 0.188 4.538 4.350 0.000 0.000 0.252 177 T C 1.105 175.781 174.700 -0.039 0.000 1.053 177 T CA -0.099 61.990 62.100 -0.018 0.000 0.964 177 T CB 0.857 69.716 68.868 -0.015 0.000 1.005 177 T HN 0.225 nan 8.240 nan 0.000 0.532 178 G N 1.387 110.168 108.800 -0.033 0.000 2.773 178 G HA2 0.502 4.462 3.960 0.000 0.000 0.186 178 G HA3 0.502 4.462 3.960 0.000 0.000 0.186 178 G C -0.393 174.485 174.900 -0.037 0.000 1.411 178 G CA -0.869 44.203 45.100 -0.046 0.000 1.054 178 G HN 0.123 nan 8.290 nan 0.000 0.579 179 K N 0.699 121.079 120.400 -0.034 0.000 2.180 179 K HA 0.241 4.562 4.320 0.000 0.000 0.251 179 K C -2.239 174.352 176.600 -0.014 0.000 1.014 179 K CA -1.281 54.992 56.287 -0.023 0.000 0.913 179 K CB 0.245 32.732 32.500 -0.022 0.000 1.008 179 K HN 0.104 nan 8.250 nan 0.000 0.490 180 P HA -0.043 nan 4.420 nan 0.000 0.261 180 P C 0.153 177.451 177.300 -0.002 0.000 1.173 180 P CA 0.107 63.205 63.100 -0.004 0.000 0.760 180 P CB 0.114 31.813 31.700 -0.002 0.000 0.783 181 I N 0.071 120.642 120.570 0.002 0.000 2.993 181 I HA 0.186 4.356 4.170 0.000 0.000 0.286 181 I C 0.424 176.543 176.117 0.004 0.000 1.215 181 I CA -0.378 60.925 61.300 0.004 0.000 1.393 181 I CB 0.312 38.319 38.000 0.011 0.000 1.371 181 I HN 0.292 nan 8.210 nan 0.000 0.602 182 T N 0.834 115.390 114.554 0.003 0.000 2.902 182 T HA 0.443 4.793 4.350 0.000 0.000 0.280 182 T C -1.860 172.843 174.700 0.005 0.000 0.992 182 T CA -1.657 60.444 62.100 0.002 0.000 1.015 182 T CB 1.328 70.196 68.868 -0.000 0.000 1.044 182 T HN 0.521 nan 8.240 nan 0.000 0.520 183 P HA 0.039 nan 4.420 nan 0.000 0.219 183 P C 1.075 178.378 177.300 0.005 0.000 1.150 183 P CA 0.796 63.899 63.100 0.006 0.000 0.814 183 P CB 0.115 31.817 31.700 0.004 0.000 0.787 184 E N 0.459 120.660 120.200 0.001 0.000 2.017 184 E HA -0.131 4.219 4.350 0.000 0.000 0.193 184 E C 2.273 178.873 176.600 -0.001 0.000 0.997 184 E CA 1.676 58.075 56.400 -0.002 0.000 0.804 184 E CB -1.419 28.278 29.700 -0.006 0.000 0.757 184 E HN 0.100 nan 8.360 nan 0.000 0.448 185 A N 0.968 123.788 122.820 -0.000 0.000 1.892 185 A HA -0.338 3.982 4.320 0.000 0.000 0.218 185 A C 2.197 179.787 177.584 0.011 0.000 1.188 185 A CA 2.091 54.129 52.037 0.002 0.000 0.631 185 A CB -0.717 18.285 19.000 0.004 0.000 0.822 185 A HN 0.343 nan 8.150 nan 0.000 0.447 186 E N -0.361 119.848 120.200 0.015 0.000 2.153 186 E HA -0.215 4.136 4.350 0.000 0.000 0.194 186 E C 1.411 178.026 176.600 0.026 0.000 0.988 186 E CA 1.376 57.791 56.400 0.024 0.000 0.811 186 E CB -0.092 29.621 29.700 0.022 0.000 0.746 186 E HN 0.609 nan 8.360 nan 0.000 0.466 187 N N -0.008 118.702 118.700 0.016 0.000 2.416 187 N HA -0.014 4.726 4.740 0.000 0.000 0.177 187 N C 1.249 176.766 175.510 0.011 0.000 1.036 187 N CA 0.978 54.038 53.050 0.015 0.000 0.901 187 N CB -0.040 38.453 38.487 0.009 0.000 0.976 187 N HN 0.193 nan 8.380 nan 0.000 0.444 188 A N 0.212 123.035 122.820 0.005 0.000 2.067 188 A HA 0.401 4.721 4.320 0.000 0.000 0.217 188 A C 1.176 178.759 177.584 -0.002 0.000 1.156 188 A CA 0.478 52.512 52.037 -0.005 0.000 0.683 188 A CB -0.297 18.695 19.000 -0.013 0.000 0.808 188 A HN 0.263 nan 8.150 nan 0.000 0.455 189 A N -0.131 122.698 122.820 0.014 0.000 2.322 189 A HA 0.444 4.765 4.320 0.000 0.000 0.269 189 A C 0.472 178.082 177.584 0.044 0.000 1.094 189 A CA -0.083 51.969 52.037 0.025 0.000 0.807 189 A CB 0.367 19.397 19.000 0.050 0.000 1.047 189 A HN 0.315 nan 8.150 nan 0.000 0.487 190 D N 0.027 120.445 120.400 0.030 0.000 2.214 190 D HA 0.003 4.643 4.640 0.000 0.000 0.217 190 D C -0.224 176.280 176.300 0.340 0.000 0.973 190 D CA 1.121 55.173 54.000 0.088 0.000 0.880 190 D CB 0.026 40.767 40.800 -0.099 0.000 1.031 190 D HN 0.613 nan 8.370 nan 0.000 0.468 191 W N 0.849 122.173 121.300 0.041 0.000 2.578 191 W HA 0.510 5.170 4.660 0.000 0.000 0.353 191 W C -0.465 176.073 176.519 0.031 0.000 1.088 191 W CA -0.958 56.412 57.345 0.041 0.000 1.235 191 W CB 0.892 30.389 29.460 0.061 0.000 1.362 191 W HN -0.425 nan 8.180 nan 0.000 0.592 192 V N 4.098 124.161 119.914 0.248 0.000 2.447 192 V HA 0.441 4.561 4.120 0.000 0.000 0.292 192 V C -0.315 175.840 176.094 0.101 0.000 1.021 192 V CA -0.772 61.615 62.300 0.144 0.000 0.850 192 V CB 0.833 32.709 31.823 0.089 0.000 1.005 192 V HN 0.356 nan 8.190 nan 0.000 0.426 193 L N 2.832 124.116 121.223 0.102 0.000 2.303 193 L HA 0.657 4.997 4.340 0.000 0.000 0.266 193 L C 1.212 178.107 176.870 0.042 0.000 1.011 193 L CA -0.798 54.078 54.840 0.060 0.000 0.818 193 L CB 1.339 43.442 42.059 0.074 0.000 1.326 193 L HN 0.325 nan 8.230 nan 0.000 0.435 194 N N -0.091 118.623 118.700 0.023 0.000 2.244 194 N HA -0.079 4.661 4.740 0.000 0.000 0.183 194 N C 0.387 175.909 175.510 0.019 0.000 1.016 194 N CA 0.956 54.016 53.050 0.017 0.000 0.866 194 N CB 0.236 38.728 38.487 0.008 0.000 0.980 194 N HN 0.668 nan 8.380 nan 0.000 0.430 195 S N -1.329 114.386 115.700 0.024 0.000 2.595 195 S HA 0.181 4.651 4.470 0.000 0.000 0.270 195 S C 0.275 174.893 174.600 0.030 0.000 1.145 195 S CA -0.737 57.478 58.200 0.025 0.000 0.825 195 S CB 0.345 63.556 63.200 0.019 0.000 1.107 195 S HN -0.077 nan 8.310 nan 0.000 0.461 196 L N 3.179 124.420 121.223 0.031 0.000 2.187 196 L HA 0.191 4.531 4.340 0.000 0.000 0.213 196 L C 2.457 179.334 176.870 0.012 0.000 1.100 196 L CA 2.904 57.759 54.840 0.025 0.000 0.765 196 L CB -1.349 40.731 42.059 0.035 0.000 0.904 196 L HN 0.929 nan 8.230 nan 0.000 0.437 197 A N -0.933 121.897 122.820 0.016 0.000 2.024 197 A HA -0.195 4.125 4.320 0.000 0.000 0.220 197 A C 1.870 179.454 177.584 -0.001 0.000 1.164 197 A CA 1.833 53.875 52.037 0.008 0.000 0.643 197 A CB -0.645 18.362 19.000 0.012 0.000 0.806 197 A HN 0.596 nan 8.150 nan 0.000 0.451 198 D N -0.775 119.627 120.400 0.004 0.000 2.349 198 D HA 0.002 4.642 4.640 0.000 0.000 0.215 198 D C 1.649 177.948 176.300 -0.002 0.000 1.016 198 D CA 0.250 54.248 54.000 -0.002 0.000 0.870 198 D CB 0.053 40.853 40.800 -0.000 0.000 0.917 198 D HN 0.373 nan 8.370 nan 0.000 0.524 199 L N 1.754 122.976 121.223 -0.001 0.000 2.017 199 L HA -0.062 4.278 4.340 0.000 0.000 0.208 199 L C -0.927 175.917 176.870 -0.043 0.000 1.073 199 L CA 2.092 56.927 54.840 -0.008 0.000 0.745 199 L CB -1.376 40.642 42.059 -0.068 0.000 0.894 199 L HN -0.094 nan 8.230 nan 0.000 0.432 200 P HA -0.189 nan 4.420 nan 0.000 0.215 200 P C 1.518 178.813 177.300 -0.010 0.000 1.157 200 P CA 1.384 64.458 63.100 -0.044 0.000 0.874 200 P CB -0.121 31.564 31.700 -0.025 0.000 0.790 201 Q N -0.904 118.888 119.800 -0.012 0.000 2.124 201 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 201 Q C 2.198 178.182 176.000 -0.027 0.000 0.977 201 Q CA 1.762 57.557 55.803 -0.014 0.000 0.850 201 Q CB -1.100 27.625 28.738 -0.021 0.000 0.901 201 Q HN 0.179 nan 8.270 nan 0.000 0.429 202 A N 0.394 123.190 122.820 -0.040 0.000 1.933 202 A HA -0.124 4.196 4.320 0.000 0.000 0.218 202 A C 2.123 179.693 177.584 -0.023 0.000 1.175 202 A CA 0.987 52.957 52.037 -0.112 0.000 0.628 202 A CB -0.499 18.427 19.000 -0.125 0.000 0.814 202 A HN 0.320 nan 8.150 nan 0.000 0.444 203 I N -0.963 119.670 120.570 0.106 0.000 2.406 203 I HA -0.187 3.983 4.170 0.000 0.000 0.249 203 I C 2.364 178.580 176.117 0.165 0.000 1.122 203 I CA 1.169 62.598 61.300 0.215 0.000 1.431 203 I CB -0.186 37.856 38.000 0.071 0.000 1.087 203 I HN 0.248 nan 8.210 nan 0.000 0.424 204 K N 1.327 121.782 120.400 0.092 0.000 2.147 204 K HA -0.149 4.171 4.320 0.000 0.000 0.205 204 K C 1.008 177.643 176.600 0.058 0.000 1.049 204 K CA 0.839 57.172 56.287 0.077 0.000 0.936 204 K CB -0.109 32.419 32.500 0.047 0.000 0.722 204 K HN 0.396 nan 8.250 nan 0.000 0.446 205 K N 0.000 120.417 120.400 0.028 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 56.289 56.287 0.004 0.000 0.838 205 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543