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 3giu_1_A DATA FIRST_RESID 2 DATA SEQUENCE HILVTGFAPF DNQNINPSWE AVTQLEDIIG THTIDKLKLP TSFKKVDNII DATA SEQUENCE NKTLASNHYD VVLAIGQAGG RNAITPERVA INIDDARIPD NDDFQPIDQA DATA SEQUENCE IHLDGAPAYF SNLPVKAXTQ SIINQGLPGA LSNSAGTFVC NHTLYHLGYL DATA SEQUENCE QDKHYPHLRF GFIHVPYIPE QVIGKPDTPS XPLEKIVAGL TAAIEAISND DATA SEQUENCE EDLHLALGTT E 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.448 175.328 0.199 0.000 0.993 2 H CA 0.000 56.127 56.048 0.131 0.000 1.023 2 H CB 0.000 29.812 29.762 0.084 0.000 1.292 3 I N 5.252 125.809 120.570 -0.022 0.000 2.406 3 I HA 0.235 4.407 4.170 0.005 0.000 0.290 3 I C -0.582 175.356 176.117 -0.299 0.000 0.999 3 I CA -1.165 60.077 61.300 -0.097 0.000 1.124 3 I CB 1.816 39.795 38.000 -0.035 0.000 1.289 3 I HN 0.373 nan 8.210 nan 0.000 0.441 4 L N 8.488 129.384 121.223 -0.544 0.000 2.265 4 L HA 0.456 4.799 4.340 0.005 0.000 0.288 4 L C -0.629 176.010 176.870 -0.384 0.000 1.058 4 L CA -0.027 54.373 54.840 -0.733 0.000 0.809 4 L CB 1.128 42.426 42.059 -1.269 0.000 1.179 4 L HN 0.321 nan 8.230 nan 0.000 0.429 5 V N 4.214 123.970 119.914 -0.264 0.000 2.417 5 V HA 0.602 4.725 4.120 0.005 0.000 0.291 5 V C 0.227 176.231 176.094 -0.150 0.000 1.024 5 V CA -0.324 61.859 62.300 -0.194 0.000 0.861 5 V CB 1.662 33.396 31.823 -0.149 0.000 0.985 5 V HN 0.893 nan 8.190 nan 0.000 0.436 6 T N 1.590 116.032 114.554 -0.186 0.000 2.912 6 T HA 0.882 5.235 4.350 0.005 0.000 0.288 6 T C -0.016 174.589 174.700 -0.158 0.000 1.030 6 T CA -0.436 61.559 62.100 -0.175 0.000 1.020 6 T CB 2.043 70.729 68.868 -0.304 0.000 1.056 6 T HN 0.948 nan 8.240 nan 0.000 0.480 7 G N 0.641 109.428 108.800 -0.021 0.000 2.605 7 G HA2 0.673 4.635 3.960 0.005 0.000 0.296 7 G HA3 0.673 4.635 3.960 0.005 0.000 0.296 7 G C -1.672 173.127 174.900 -0.168 0.000 1.304 7 G CA -0.904 44.228 45.100 0.055 0.000 0.941 7 G HN 0.576 nan 8.290 nan 0.000 0.475 8 F N 0.630 120.659 119.950 0.132 0.000 2.432 8 F HA 0.662 5.192 4.527 0.004 0.000 0.329 8 F C 1.036 176.877 175.800 0.069 0.000 1.076 8 F CA -0.401 57.627 58.000 0.047 0.000 1.018 8 F CB 1.917 40.951 39.000 0.056 0.000 1.201 8 F HN 0.618 nan 8.300 nan 0.000 0.489 9 A N 3.145 126.097 122.820 0.220 0.000 2.406 9 A HA 0.443 4.766 4.320 0.005 0.000 0.243 9 A C -2.437 175.328 177.584 0.302 0.000 1.082 9 A CA -1.241 50.882 52.037 0.144 0.000 0.786 9 A CB -0.649 18.389 19.000 0.064 0.000 1.029 9 A HN 0.449 nan 8.150 nan 0.000 0.495 10 P HA 0.373 nan 4.420 nan 0.000 0.267 10 P C -0.622 176.888 177.300 0.351 0.000 1.200 10 P CA 0.487 63.751 63.100 0.274 0.000 0.772 10 P CB 0.167 31.956 31.700 0.148 0.000 0.855 11 F N -1.612 118.399 119.950 0.102 0.000 2.789 11 F HA 0.549 5.079 4.527 0.004 0.000 0.319 11 F C -0.260 175.588 175.800 0.079 0.000 1.168 11 F CA -1.220 56.836 58.000 0.094 0.000 0.934 11 F CB 0.493 39.568 39.000 0.124 0.000 1.375 11 F HN 0.250 nan 8.300 nan 0.000 0.480 12 D N 2.147 122.561 120.400 0.024 0.000 2.708 12 D HA -0.271 4.372 4.640 0.005 0.000 0.236 12 D C 0.380 176.607 176.300 -0.121 0.000 1.146 12 D CA 1.804 55.746 54.000 -0.097 0.000 0.662 12 D CB -1.327 39.304 40.800 -0.282 0.000 1.059 12 D HN 1.260 nan 8.370 nan 0.000 0.428 13 N N -2.523 116.148 118.700 -0.049 0.000 2.828 13 N HA -0.296 4.447 4.740 0.005 0.000 0.248 13 N C -0.619 174.852 175.510 -0.065 0.000 1.044 13 N CA 1.690 54.715 53.050 -0.041 0.000 0.851 13 N CB -0.897 37.568 38.487 -0.036 0.000 1.136 13 N HN 0.480 nan 8.380 nan 0.000 0.572 14 Q N -0.256 119.483 119.800 -0.102 0.000 2.260 14 Q HA 0.322 4.665 4.340 0.005 0.000 0.242 14 Q C 0.486 176.473 176.000 -0.022 0.000 0.932 14 Q CA -0.422 55.328 55.803 -0.088 0.000 0.891 14 Q CB 0.763 29.422 28.738 -0.132 0.000 1.222 14 Q HN 0.303 nan 8.270 nan 0.000 0.453 15 N N 0.002 118.699 118.700 -0.005 0.000 2.405 15 N HA 0.126 4.869 4.740 0.005 0.000 0.175 15 N C -0.049 175.497 175.510 0.061 0.000 1.051 15 N CA 0.471 53.537 53.050 0.027 0.000 0.899 15 N CB 0.743 39.241 38.487 0.018 0.000 1.000 15 N HN 0.380 nan 8.380 nan 0.000 0.451 16 I N 0.485 121.094 120.570 0.065 0.000 2.740 16 I HA 0.289 4.462 4.170 0.005 0.000 0.303 16 I C -0.518 175.691 176.117 0.152 0.000 1.044 16 I CA -0.734 60.632 61.300 0.111 0.000 1.064 16 I CB 2.058 40.108 38.000 0.084 0.000 1.249 16 I HN -0.094 nan 8.210 nan 0.000 0.433 17 N N 6.543 125.378 118.700 0.225 0.000 2.448 17 N HA 0.377 5.119 4.740 0.005 0.000 0.279 17 N C -2.203 173.469 175.510 0.270 0.000 1.025 17 N CA -1.818 51.405 53.050 0.288 0.000 0.898 17 N CB 2.951 41.667 38.487 0.382 0.000 1.303 17 N HN 0.179 nan 8.380 nan 0.000 0.495 18 P HA -0.116 nan 4.420 nan 0.000 0.222 18 P C 1.158 178.554 177.300 0.161 0.000 1.147 18 P CA 0.995 64.199 63.100 0.174 0.000 0.790 18 P CB 0.320 32.123 31.700 0.172 0.000 0.780 19 S N -1.056 114.779 115.700 0.225 0.000 2.348 19 S HA -0.185 4.288 4.470 0.005 0.000 0.221 19 S C 2.134 176.846 174.600 0.186 0.000 1.033 19 S CA 0.550 58.863 58.200 0.189 0.000 1.010 19 S CB -1.935 61.413 63.200 0.247 0.000 0.891 19 S HN 0.303 nan 8.310 nan 0.000 0.442 20 W N 2.421 123.756 121.300 0.059 0.000 2.381 20 W HA -0.084 4.578 4.660 0.004 0.000 0.301 20 W C 1.928 178.458 176.519 0.018 0.000 1.205 20 W CA 1.421 58.778 57.345 0.020 0.000 1.285 20 W CB -0.082 29.404 29.460 0.042 0.000 1.133 20 W HN 0.331 nan 8.180 nan 0.000 0.521 21 E N 0.715 120.898 120.200 -0.027 0.000 2.058 21 E HA -0.208 4.144 4.350 0.005 0.000 0.194 21 E C 2.292 178.768 176.600 -0.206 0.000 0.997 21 E CA 1.688 57.998 56.400 -0.149 0.000 0.801 21 E CB -1.008 28.688 29.700 -0.006 0.000 0.746 21 E HN 0.333 nan 8.360 nan 0.000 0.450 22 A N 1.078 123.827 122.820 -0.119 0.000 1.877 22 A HA -0.132 4.191 4.320 0.005 0.000 0.216 22 A C 2.662 180.130 177.584 -0.195 0.000 1.186 22 A CA 1.528 53.494 52.037 -0.118 0.000 0.620 22 A CB -0.763 18.204 19.000 -0.054 0.000 0.822 22 A HN 0.136 nan 8.150 nan 0.000 0.443 23 V N 0.964 120.732 119.914 -0.243 0.000 2.332 23 V HA -0.285 3.838 4.120 0.005 0.000 0.248 23 V C 3.028 178.851 176.094 -0.451 0.000 1.055 23 V CA 2.543 64.660 62.300 -0.305 0.000 1.038 23 V CB -1.586 30.094 31.823 -0.239 0.000 0.651 23 V HN 0.872 nan 8.190 nan 0.000 0.450 24 T N -1.781 112.353 114.554 -0.700 0.000 2.803 24 T HA -0.297 4.056 4.350 0.005 0.000 0.269 24 T C 1.645 176.157 174.700 -0.313 0.000 1.052 24 T CA 1.742 63.471 62.100 -0.619 0.000 1.136 24 T CB -0.353 68.112 68.868 -0.672 0.000 0.864 24 T HN 0.578 nan 8.240 nan 0.000 0.467 25 Q N 0.197 119.850 119.800 -0.245 0.000 2.425 25 Q HA 0.344 4.687 4.340 0.005 0.000 0.204 25 Q C 0.254 176.184 176.000 -0.117 0.000 0.933 25 Q CA -0.235 55.479 55.803 -0.149 0.000 0.939 25 Q CB -0.028 28.640 28.738 -0.117 0.000 1.044 25 Q HN 0.553 nan 8.270 nan 0.000 0.513 26 L N 2.073 123.216 121.223 -0.133 0.000 2.485 26 L HA -0.004 4.339 4.340 0.005 0.000 0.275 26 L C 0.766 177.593 176.870 -0.072 0.000 1.207 26 L CA -0.097 54.684 54.840 -0.097 0.000 0.855 26 L CB 0.312 42.308 42.059 -0.105 0.000 1.114 26 L HN 0.093 nan 8.230 nan 0.000 0.485 27 E N 1.751 121.923 120.200 -0.048 0.000 2.418 27 E HA -0.059 4.294 4.350 0.005 0.000 0.261 27 E C 0.205 176.796 176.600 -0.015 0.000 1.070 27 E CA -0.009 56.375 56.400 -0.026 0.000 0.931 27 E CB 0.633 30.325 29.700 -0.013 0.000 0.954 27 E HN 0.457 nan 8.360 nan 0.000 0.439 28 D N 0.909 121.309 120.400 0.000 0.000 2.317 28 D HA 0.039 4.682 4.640 0.005 0.000 0.211 28 D C 0.405 176.732 176.300 0.045 0.000 0.966 28 D CA 0.887 54.900 54.000 0.021 0.000 0.876 28 D CB 0.364 41.181 40.800 0.027 0.000 0.927 28 D HN 0.302 nan 8.370 nan 0.000 0.519 29 I N 1.019 121.613 120.570 0.041 0.000 2.499 29 I HA 0.300 4.473 4.170 0.005 0.000 0.288 29 I C -0.654 175.497 176.117 0.057 0.000 1.048 29 I CA -0.539 60.797 61.300 0.061 0.000 1.062 29 I CB 2.689 40.719 38.000 0.050 0.000 1.238 29 I HN -0.353 nan 8.210 nan 0.000 0.426 30 I N 5.642 126.269 120.570 0.094 0.000 2.420 30 I HA 0.438 4.611 4.170 0.005 0.000 0.282 30 I C 0.961 177.196 176.117 0.198 0.000 1.019 30 I CA -0.179 61.177 61.300 0.093 0.000 1.130 30 I CB 1.302 39.319 38.000 0.028 0.000 1.262 30 I HN 0.907 nan 8.210 nan 0.000 0.454 31 G N 5.183 114.058 108.800 0.124 0.000 2.629 31 G HA2 -0.386 3.576 3.960 0.005 0.000 0.313 31 G HA3 -0.386 3.576 3.960 0.005 0.000 0.313 31 G C 0.757 175.690 174.900 0.054 0.000 1.217 31 G CA 0.825 45.988 45.100 0.106 0.000 0.994 31 G HN 0.695 nan 8.290 nan 0.000 0.549 32 T N -1.854 112.667 114.554 -0.056 0.000 3.206 32 T HA 0.470 4.823 4.350 0.005 0.000 0.253 32 T C 0.424 174.995 174.700 -0.215 0.000 1.042 32 T CA 0.820 62.827 62.100 -0.154 0.000 0.931 32 T CB -0.135 68.611 68.868 -0.203 0.000 1.029 32 T HN 0.776 nan 8.240 nan 0.000 0.564 33 H N 2.210 121.299 119.070 0.032 0.000 2.488 33 H HA 0.513 5.072 4.556 0.004 0.000 0.322 33 H C 0.325 175.692 175.328 0.065 0.000 1.078 33 H CA -0.525 55.551 56.048 0.046 0.000 1.260 33 H CB 1.098 30.873 29.762 0.022 0.000 1.425 33 H HN 0.247 nan 8.280 nan 0.000 0.471 34 T N 1.885 116.568 114.554 0.215 0.000 2.799 34 T HA 0.459 4.812 4.350 0.005 0.000 0.286 34 T C 0.015 174.857 174.700 0.235 0.000 0.973 34 T CA -0.922 61.312 62.100 0.223 0.000 1.035 34 T CB 0.611 69.623 68.868 0.240 0.000 0.932 34 T HN 0.290 nan 8.240 nan 0.000 0.469 35 I N 2.940 123.596 120.570 0.144 0.000 2.354 35 I HA 0.432 4.605 4.170 0.005 0.000 0.292 35 I C -0.427 175.730 176.117 0.067 0.000 0.989 35 I CA -0.775 60.559 61.300 0.056 0.000 1.188 35 I CB 1.368 39.375 38.000 0.012 0.000 1.342 35 I HN 0.686 nan 8.210 nan 0.000 0.457 36 D N 6.015 126.418 120.400 0.005 0.000 2.192 36 D HA 0.456 5.098 4.640 0.005 0.000 0.246 36 D C -0.235 176.045 176.300 -0.033 0.000 1.042 36 D CA -0.390 53.636 54.000 0.042 0.000 0.847 36 D CB 1.882 42.760 40.800 0.130 0.000 1.186 36 D HN 0.306 nan 8.370 nan 0.000 0.461 37 K N 1.185 121.603 120.400 0.029 0.000 2.221 37 K HA 0.674 4.997 4.320 0.005 0.000 0.258 37 K C -1.037 175.651 176.600 0.147 0.000 0.944 37 K CA -0.982 55.349 56.287 0.073 0.000 0.823 37 K CB 2.175 34.722 32.500 0.080 0.000 1.113 37 K HN 0.168 nan 8.250 nan 0.000 0.431 38 L N 1.944 123.258 121.223 0.152 0.000 2.470 38 L HA 0.350 4.693 4.340 0.005 0.000 0.268 38 L C -1.364 175.433 176.870 -0.121 0.000 0.964 38 L CA -0.433 54.416 54.840 0.016 0.000 0.839 38 L CB 1.801 43.805 42.059 -0.091 0.000 1.276 38 L HN 0.505 nan 8.230 nan 0.000 0.403 39 K N 5.318 125.404 120.400 -0.524 0.000 2.262 39 K HA 0.538 4.861 4.320 0.005 0.000 0.282 39 K C -1.269 175.040 176.600 -0.486 0.000 1.066 39 K CA -0.446 55.293 56.287 -0.914 0.000 0.901 39 K CB 0.544 32.077 32.500 -1.611 0.000 1.089 39 K HN 0.727 nan 8.250 nan 0.000 0.476 40 L N 6.964 127.939 121.223 -0.413 0.000 2.325 40 L HA 0.440 4.782 4.340 0.005 0.000 0.279 40 L C -1.869 174.952 176.870 -0.081 0.000 1.054 40 L CA -2.351 52.330 54.840 -0.266 0.000 0.804 40 L CB 1.344 43.158 42.059 -0.407 0.000 1.200 40 L HN 0.611 nan 8.230 nan 0.000 0.436 41 P HA 0.028 nan 4.420 nan 0.000 0.272 41 P C -0.524 176.839 177.300 0.105 0.000 1.223 41 P CA -0.284 62.828 63.100 0.020 0.000 0.784 41 P CB 0.570 32.256 31.700 -0.024 0.000 0.923 42 T N 1.127 115.693 114.554 0.020 0.000 3.688 42 T HA 0.273 4.626 4.350 0.005 0.000 0.307 42 T C 0.256 174.767 174.700 -0.315 0.000 1.382 42 T CA 0.279 62.233 62.100 -0.243 0.000 1.136 42 T CB -0.961 67.734 68.868 -0.288 0.000 1.207 42 T HN 0.393 nan 8.240 nan 0.000 0.854 43 S N 1.765 117.269 115.700 -0.328 0.000 2.720 43 S HA 0.402 4.875 4.470 0.005 0.000 0.278 43 S C 0.534 174.962 174.600 -0.287 0.000 1.172 43 S CA -0.759 57.305 58.200 -0.225 0.000 1.019 43 S CB 0.258 63.408 63.200 -0.082 0.000 1.049 43 S HN 0.366 nan 8.310 nan 0.000 0.483 44 F N 3.606 123.395 119.950 -0.269 0.000 2.161 44 F HA 0.028 4.558 4.527 0.004 0.000 0.300 44 F C 2.311 177.939 175.800 -0.286 0.000 1.089 44 F CA 1.338 59.094 58.000 -0.407 0.000 1.282 44 F CB 0.008 38.864 39.000 -0.241 0.000 1.010 44 F HN 0.533 nan 8.300 nan 0.000 0.485 45 K N -0.140 120.292 120.400 0.055 0.000 2.228 45 K HA -0.057 4.266 4.320 0.005 0.000 0.202 45 K C 1.734 178.301 176.600 -0.056 0.000 1.051 45 K CA 0.868 57.127 56.287 -0.047 0.000 0.960 45 K CB -0.028 32.382 32.500 -0.151 0.000 0.743 45 K HN 0.231 nan 8.250 nan 0.000 0.458 46 K N 0.219 120.587 120.400 -0.055 0.000 2.242 46 K HA 0.035 4.357 4.320 0.005 0.000 0.200 46 K C 1.935 178.514 176.600 -0.036 0.000 1.050 46 K CA 0.171 56.431 56.287 -0.045 0.000 0.981 46 K CB 0.199 32.674 32.500 -0.041 0.000 0.795 46 K HN -0.107 nan 8.250 nan 0.000 0.477 47 V N 2.394 122.284 119.914 -0.040 0.000 2.343 47 V HA -0.261 3.862 4.120 0.005 0.000 0.247 47 V C 1.175 177.274 176.094 0.008 0.000 1.051 47 V CA 2.126 64.428 62.300 0.003 0.000 1.036 47 V CB -0.185 31.672 31.823 0.057 0.000 0.654 47 V HN 0.265 nan 8.190 nan 0.000 0.451 48 D N 0.093 120.467 120.400 -0.043 0.000 2.117 48 D HA -0.127 4.515 4.640 0.005 0.000 0.198 48 D C 1.998 178.266 176.300 -0.054 0.000 0.982 48 D CA 1.286 55.160 54.000 -0.212 0.000 0.828 48 D CB -0.487 39.964 40.800 -0.581 0.000 0.967 48 D HN 0.449 nan 8.370 nan 0.000 0.464 49 N N 0.598 119.284 118.700 -0.023 0.000 2.166 49 N HA -0.070 4.672 4.740 0.005 0.000 0.186 49 N C 2.076 177.601 175.510 0.025 0.000 1.019 49 N CA 0.402 53.462 53.050 0.016 0.000 0.856 49 N CB -0.196 38.292 38.487 0.003 0.000 0.993 49 N HN 0.285 nan 8.380 nan 0.000 0.426 50 I N 0.858 121.434 120.570 0.009 0.000 2.179 50 I HA -0.213 3.960 4.170 0.005 0.000 0.242 50 I C 1.922 178.049 176.117 0.017 0.000 1.088 50 I CA 0.693 61.994 61.300 0.002 0.000 1.357 50 I CB -0.147 37.839 38.000 -0.024 0.000 1.051 50 I HN 0.032 nan 8.210 nan 0.000 0.409 51 I N 1.052 121.645 120.570 0.037 0.000 2.163 51 I HA -0.294 3.879 4.170 0.005 0.000 0.243 51 I C 2.262 178.419 176.117 0.067 0.000 1.085 51 I CA 1.673 63.004 61.300 0.052 0.000 1.347 51 I CB -1.579 36.500 38.000 0.132 0.000 1.044 51 I HN 0.338 nan 8.210 nan 0.000 0.408 52 N N 1.388 120.163 118.700 0.125 0.000 2.069 52 N HA -0.197 4.545 4.740 0.005 0.000 0.191 52 N C 1.793 177.356 175.510 0.087 0.000 1.031 52 N CA 1.378 54.506 53.050 0.131 0.000 0.852 52 N CB -0.355 38.227 38.487 0.157 0.000 1.018 52 N HN 0.426 nan 8.380 nan 0.000 0.423 53 K N -0.101 120.339 120.400 0.067 0.000 2.097 53 K HA 0.014 4.337 4.320 0.005 0.000 0.205 53 K C 1.948 178.587 176.600 0.064 0.000 1.050 53 K CA 1.209 57.531 56.287 0.058 0.000 0.938 53 K CB -0.117 32.407 32.500 0.041 0.000 0.718 53 K HN 0.179 nan 8.250 nan 0.000 0.442 54 T N 1.840 116.430 114.554 0.060 0.000 2.777 54 T HA -0.064 4.289 4.350 0.005 0.000 0.266 54 T C 1.798 176.579 174.700 0.135 0.000 1.040 54 T CA 0.936 63.092 62.100 0.092 0.000 1.141 54 T CB -0.109 68.793 68.868 0.056 0.000 0.868 54 T HN 0.107 nan 8.240 nan 0.000 0.444 55 L N 0.689 121.954 121.223 0.070 0.000 2.201 55 L HA 0.011 4.354 4.340 0.005 0.000 0.212 55 L C 2.922 179.848 176.870 0.094 0.000 1.105 55 L CA 0.853 55.706 54.840 0.022 0.000 0.775 55 L CB -0.554 41.331 42.059 -0.290 0.000 0.913 55 L HN 0.245 nan 8.230 nan 0.000 0.440 56 A N -1.077 121.815 122.820 0.120 0.000 2.014 56 A HA -0.093 4.230 4.320 0.005 0.000 0.218 56 A C 2.345 179.986 177.584 0.095 0.000 1.163 56 A CA 1.604 53.722 52.037 0.135 0.000 0.652 56 A CB -0.193 18.871 19.000 0.106 0.000 0.808 56 A HN 0.358 nan 8.150 nan 0.000 0.449 57 S N -0.168 115.580 115.700 0.080 0.000 2.517 57 S HA 0.157 4.630 4.470 0.005 0.000 0.214 57 S C 0.246 174.869 174.600 0.037 0.000 0.991 57 S CA -0.334 57.901 58.200 0.058 0.000 0.906 57 S CB 0.072 63.308 63.200 0.060 0.000 0.789 57 S HN 0.616 nan 8.310 nan 0.000 0.513 58 N N 0.806 119.517 118.700 0.019 0.000 2.331 58 N HA 0.178 4.921 4.740 0.005 0.000 0.280 58 N C -1.635 173.770 175.510 -0.175 0.000 1.155 58 N CA -0.489 52.492 53.050 -0.115 0.000 0.822 58 N CB 1.421 39.765 38.487 -0.239 0.000 1.619 58 N HN 0.144 nan 8.380 nan 0.000 0.476 59 H N 1.139 120.045 119.070 -0.274 0.000 2.705 59 H HA 0.358 4.917 4.556 0.005 0.000 0.291 59 H C -1.277 173.890 175.328 -0.269 0.000 1.085 59 H CA 0.148 56.095 56.048 -0.169 0.000 1.357 59 H CB 0.014 29.743 29.762 -0.055 0.000 1.419 59 H HN 0.356 nan 8.280 nan 0.000 0.462 60 Y N 3.410 123.425 120.300 -0.476 0.000 2.393 60 Y HA 0.178 4.731 4.550 0.005 0.000 0.341 60 Y C 0.954 176.539 175.900 -0.525 0.000 0.988 60 Y CA -0.878 56.976 58.100 -0.410 0.000 1.078 60 Y CB 1.664 39.961 38.460 -0.272 0.000 1.203 60 Y HN 0.694 nan 8.280 nan 0.000 0.453 61 D N 1.278 121.599 120.400 -0.132 0.000 2.249 61 D HA 0.054 4.697 4.640 0.005 0.000 0.205 61 D C -0.285 176.041 176.300 0.044 0.000 0.962 61 D CA 1.139 55.133 54.000 -0.009 0.000 0.860 61 D CB 0.705 41.561 40.800 0.093 0.000 0.955 61 D HN 0.155 nan 8.370 nan 0.000 0.505 62 V N 0.975 120.909 119.914 0.034 0.000 2.888 62 V HA 0.293 4.415 4.120 0.005 0.000 0.309 62 V C -0.397 175.657 176.094 -0.067 0.000 1.114 62 V CA -0.879 61.428 62.300 0.012 0.000 0.940 62 V CB 3.038 34.869 31.823 0.014 0.000 1.021 62 V HN -0.286 nan 8.190 nan 0.000 0.426 63 V N 5.042 124.924 119.914 -0.053 0.000 2.409 63 V HA 0.540 4.663 4.120 0.005 0.000 0.291 63 V C -0.730 175.322 176.094 -0.070 0.000 1.020 63 V CA -0.495 61.729 62.300 -0.126 0.000 0.848 63 V CB 1.605 33.356 31.823 -0.119 0.000 0.990 63 V HN 0.651 nan 8.190 nan 0.000 0.430 64 L N 5.387 126.526 121.223 -0.141 0.000 2.345 64 L HA 0.874 5.217 4.340 0.005 0.000 0.274 64 L C 0.184 176.910 176.870 -0.240 0.000 0.999 64 L CA -0.178 54.571 54.840 -0.152 0.000 0.849 64 L CB 1.164 43.130 42.059 -0.155 0.000 1.220 64 L HN 0.716 nan 8.230 nan 0.000 0.422 65 A N 6.097 128.731 122.820 -0.311 0.000 2.301 65 A HA 0.785 5.108 4.320 0.005 0.000 0.312 65 A C -0.631 176.328 177.584 -1.042 0.000 1.182 65 A CA -0.547 51.176 52.037 -0.523 0.000 0.826 65 A CB 0.427 19.264 19.000 -0.273 0.000 1.134 65 A HN 0.560 nan 8.150 nan 0.000 0.501 66 I N 1.567 121.695 120.570 -0.737 0.000 2.493 66 I HA 0.711 4.884 4.170 0.005 0.000 0.298 66 I C 0.632 176.591 176.117 -0.264 0.000 0.998 66 I CA -0.300 60.650 61.300 -0.584 0.000 1.137 66 I CB 1.149 39.010 38.000 -0.232 0.000 1.310 66 I HN 0.738 nan 8.210 nan 0.000 0.445 67 G N 3.721 112.534 108.800 0.023 0.000 2.690 67 G HA2 0.397 4.360 3.960 0.005 0.000 0.293 67 G HA3 0.397 4.360 3.960 0.005 0.000 0.293 67 G C -1.411 173.783 174.900 0.489 0.000 1.399 67 G CA -0.577 44.825 45.100 0.502 0.000 0.890 67 G HN 0.565 nan 8.290 nan 0.000 0.485 68 Q N 0.126 120.219 119.800 0.488 0.000 2.304 68 Q HA 0.519 4.861 4.340 0.005 0.000 0.260 68 Q C -0.165 176.045 176.000 0.350 0.000 0.965 68 Q CA -0.343 55.685 55.803 0.376 0.000 0.898 68 Q CB 1.014 29.987 28.738 0.392 0.000 1.196 68 Q HN 0.651 nan 8.270 nan 0.000 0.402 69 A N 4.213 127.105 122.820 0.120 0.000 2.802 69 A HA 0.479 4.802 4.320 0.005 0.000 0.344 69 A C 0.201 177.588 177.584 -0.328 0.000 1.215 69 A CA -0.244 51.699 52.037 -0.156 0.000 0.821 69 A CB 0.361 19.181 19.000 -0.300 0.000 1.099 69 A HN 0.825 nan 8.150 nan 0.000 0.479 70 G N 0.081 108.553 108.800 -0.547 0.000 2.272 70 G HA2 0.480 4.443 3.960 0.005 0.000 0.247 70 G HA3 0.480 4.443 3.960 0.005 0.000 0.247 70 G C 1.158 175.724 174.900 -0.557 0.000 1.272 70 G CA 0.623 44.965 45.100 -1.263 0.000 0.921 70 G HN 2.013 nan 8.290 nan 0.000 0.495 71 G N 2.207 110.789 108.800 -0.364 0.000 2.259 71 G HA2 -0.234 3.729 3.960 0.005 0.000 0.217 71 G HA3 -0.234 3.729 3.960 0.005 0.000 0.217 71 G C 0.730 175.587 174.900 -0.072 0.000 1.001 71 G CA 0.057 45.104 45.100 -0.089 0.000 0.627 71 G HN 0.849 nan 8.290 nan 0.000 0.501 72 R N 0.717 121.150 120.500 -0.112 0.000 2.582 72 R HA 0.415 4.758 4.340 0.005 0.000 0.271 72 R C 0.881 177.170 176.300 -0.018 0.000 1.078 72 R CA 0.315 56.379 56.100 -0.059 0.000 1.127 72 R CB 0.256 30.517 30.300 -0.065 0.000 1.038 72 R HN 0.437 nan 8.270 nan 0.000 0.500 73 N N -0.252 118.449 118.700 0.001 0.000 2.235 73 N HA 0.161 4.903 4.740 0.005 0.000 0.231 73 N C -0.971 174.552 175.510 0.022 0.000 1.177 73 N CA -0.340 52.721 53.050 0.018 0.000 0.874 73 N CB 1.216 39.714 38.487 0.018 0.000 1.097 73 N HN 0.478 nan 8.380 nan 0.000 0.518 74 A N 0.044 122.878 122.820 0.024 0.000 2.566 74 A HA 0.682 5.005 4.320 0.005 0.000 0.292 74 A C -1.034 176.577 177.584 0.044 0.000 1.112 74 A CA -0.815 51.240 52.037 0.031 0.000 0.707 74 A CB 0.978 19.995 19.000 0.029 0.000 1.302 74 A HN 0.161 nan 8.150 nan 0.000 0.409 75 I N 1.794 122.391 120.570 0.046 0.000 2.416 75 I HA 0.360 4.533 4.170 0.005 0.000 0.288 75 I C 0.261 176.419 176.117 0.068 0.000 1.051 75 I CA 0.225 61.560 61.300 0.058 0.000 1.375 75 I CB 1.343 39.366 38.000 0.038 0.000 1.407 75 I HN 0.658 nan 8.210 nan 0.000 0.516 76 T N 3.948 118.566 114.554 0.106 0.000 2.963 76 T HA 0.431 4.783 4.350 0.005 0.000 0.328 76 T C -2.609 172.181 174.700 0.149 0.000 1.048 76 T CA -2.312 59.858 62.100 0.116 0.000 1.033 76 T CB 1.288 70.230 68.868 0.123 0.000 1.010 76 T HN 0.125 nan 8.240 nan 0.000 0.469 77 P HA 0.163 nan 4.420 nan 0.000 0.266 77 P C -0.169 177.217 177.300 0.142 0.000 1.193 77 P CA 0.019 63.182 63.100 0.105 0.000 0.770 77 P CB 0.482 32.215 31.700 0.055 0.000 0.836 78 E N 2.220 122.525 120.200 0.175 0.000 2.166 78 E HA 0.162 4.515 4.350 0.005 0.000 0.275 78 E C 0.817 177.493 176.600 0.126 0.000 0.941 78 E CA -0.484 56.019 56.400 0.171 0.000 0.784 78 E CB 1.493 31.326 29.700 0.221 0.000 1.115 78 E HN 0.373 nan 8.360 nan 0.000 0.399 79 R N 1.766 122.329 120.500 0.105 0.000 2.090 79 R HA 0.065 4.407 4.340 0.005 0.000 0.228 79 R C 0.450 176.793 176.300 0.072 0.000 1.110 79 R CA 0.723 56.892 56.100 0.114 0.000 0.973 79 R CB 0.523 30.904 30.300 0.134 0.000 0.869 79 R HN 0.300 nan 8.270 nan 0.000 0.440 80 V N -0.596 119.316 119.914 -0.004 0.000 3.048 80 V HA 0.643 4.766 4.120 0.005 0.000 0.303 80 V C -1.823 174.267 176.094 -0.008 0.000 1.214 80 V CA -0.592 61.630 62.300 -0.129 0.000 0.984 80 V CB 2.073 33.611 31.823 -0.475 0.000 1.054 80 V HN 0.223 nan 8.190 nan 0.000 0.430 81 A N 5.870 128.733 122.820 0.070 0.000 2.355 81 A HA 0.958 5.281 4.320 0.005 0.000 0.324 81 A C -0.691 177.001 177.584 0.181 0.000 1.117 81 A CA -0.629 51.503 52.037 0.159 0.000 0.785 81 A CB 1.391 20.570 19.000 0.299 0.000 1.254 81 A HN 1.489 nan 8.150 nan 0.000 0.453 82 I N -1.097 119.538 120.570 0.108 0.000 2.693 82 I HA 0.536 4.709 4.170 0.005 0.000 0.303 82 I C -0.151 175.831 176.117 -0.225 0.000 1.025 82 I CA -0.902 60.398 61.300 -0.000 0.000 1.086 82 I CB 2.028 39.995 38.000 -0.054 0.000 1.268 82 I HN 0.476 nan 8.210 nan 0.000 0.440 83 N N 5.075 123.534 118.700 -0.401 0.000 3.243 83 N HA 0.376 5.119 4.740 0.005 0.000 0.310 83 N C -1.139 174.093 175.510 -0.463 0.000 1.313 83 N CA 0.122 52.673 53.050 -0.832 0.000 1.204 83 N CB -0.484 37.693 38.487 -0.517 0.000 1.483 83 N HN 0.729 nan 8.380 nan 0.000 0.553 84 I N -0.570 119.790 120.570 -0.349 0.000 2.775 84 I HA 0.235 4.408 4.170 0.005 0.000 0.295 84 I C -1.536 174.499 176.117 -0.136 0.000 1.287 84 I CA -0.793 60.380 61.300 -0.210 0.000 1.029 84 I CB 1.833 39.748 38.000 -0.142 0.000 1.282 84 I HN -0.092 nan 8.210 nan 0.000 0.426 85 D N 5.443 125.767 120.400 -0.126 0.000 2.217 85 D HA 0.386 5.029 4.640 0.005 0.000 0.243 85 D C -1.260 174.947 176.300 -0.155 0.000 1.054 85 D CA 0.209 54.143 54.000 -0.110 0.000 0.838 85 D CB 1.991 42.618 40.800 -0.288 0.000 1.162 85 D HN 0.354 nan 8.370 nan 0.000 0.472 86 D N 0.974 121.330 120.400 -0.073 0.000 2.381 86 D HA 0.319 4.961 4.640 0.005 0.000 0.245 86 D C -1.123 175.187 176.300 0.017 0.000 1.297 86 D CA -0.463 53.495 54.000 -0.069 0.000 0.931 86 D CB 0.715 41.486 40.800 -0.049 0.000 1.334 86 D HN 0.301 nan 8.370 nan 0.000 0.535 87 A N 3.094 125.909 122.820 -0.008 0.000 2.354 87 A HA 0.332 4.655 4.320 0.005 0.000 0.281 87 A C 1.419 179.043 177.584 0.067 0.000 1.174 87 A CA -0.443 51.709 52.037 0.191 0.000 0.828 87 A CB 0.662 19.780 19.000 0.195 0.000 1.099 87 A HN 0.574 nan 8.150 nan 0.000 0.516 88 R N 2.154 122.669 120.500 0.024 0.000 2.148 88 R HA 0.047 4.390 4.340 0.005 0.000 0.223 88 R C 0.453 176.733 176.300 -0.034 0.000 1.088 88 R CA 1.495 57.570 56.100 -0.042 0.000 0.985 88 R CB -0.252 29.991 30.300 -0.094 0.000 0.880 88 R HN 0.856 nan 8.270 nan 0.000 0.451 89 I N -3.149 117.411 120.570 -0.016 0.000 3.074 89 I HA 0.592 4.765 4.170 0.005 0.000 0.310 89 I C -2.842 173.385 176.117 0.182 0.000 1.153 89 I CA -3.517 57.806 61.300 0.038 0.000 0.993 89 I CB 2.372 40.366 38.000 -0.010 0.000 1.237 89 I HN -0.241 nan 8.210 nan 0.000 0.443 90 P HA 0.149 nan 4.420 nan 0.000 0.272 90 P C -1.256 176.251 177.300 0.346 0.000 1.223 90 P CA 0.006 63.233 63.100 0.213 0.000 0.784 90 P CB 0.399 32.184 31.700 0.141 0.000 0.923 91 D N 0.683 121.276 120.400 0.321 0.000 2.398 91 D HA 0.013 4.655 4.640 0.005 0.000 0.264 91 D C 0.656 177.062 176.300 0.176 0.000 1.263 91 D CA -0.078 54.049 54.000 0.213 0.000 1.037 91 D CB -0.341 40.449 40.800 -0.017 0.000 1.101 91 D HN 0.095 nan 8.370 nan 0.000 0.551 92 N N -0.682 118.081 118.700 0.106 0.000 2.512 92 N HA -0.056 4.686 4.740 0.005 0.000 0.183 92 N C -0.010 175.552 175.510 0.087 0.000 1.073 92 N CA 0.492 53.605 53.050 0.106 0.000 0.911 92 N CB -0.119 38.419 38.487 0.086 0.000 0.964 92 N HN 0.381 nan 8.380 nan 0.000 0.447 93 D N 0.012 120.470 120.400 0.096 0.000 2.340 93 D HA -0.007 4.636 4.640 0.005 0.000 0.217 93 D C -0.058 176.318 176.300 0.126 0.000 1.081 93 D CA 0.071 54.126 54.000 0.091 0.000 0.842 93 D CB 0.039 40.886 40.800 0.078 0.000 0.934 93 D HN 0.009 nan 8.370 nan 0.000 0.511 94 D N -0.250 120.239 120.400 0.148 0.000 2.870 94 D HA -0.248 4.395 4.640 0.005 0.000 0.228 94 D C -0.881 175.545 176.300 0.210 0.000 1.147 94 D CA 0.311 54.400 54.000 0.148 0.000 0.757 94 D CB -1.487 39.374 40.800 0.101 0.000 1.091 94 D HN 0.184 nan 8.370 nan 0.000 0.429 95 F N 1.302 121.289 119.950 0.062 0.000 2.427 95 F HA 0.540 5.070 4.527 0.005 0.000 0.346 95 F C 0.008 175.840 175.800 0.053 0.000 1.120 95 F CA -0.689 57.331 58.000 0.033 0.000 1.033 95 F CB 1.510 40.521 39.000 0.018 0.000 1.126 95 F HN -0.013 nan 8.300 nan 0.000 0.462 96 Q N 8.595 128.130 119.800 -0.442 0.000 3.064 96 Q HA 0.358 4.701 4.340 0.005 0.000 0.258 96 Q C -2.704 172.878 176.000 -0.696 0.000 0.972 96 Q CA -2.216 53.327 55.803 -0.433 0.000 0.761 96 Q CB 0.991 29.651 28.738 -0.130 0.000 1.281 96 Q HN 0.360 nan 8.270 nan 0.000 0.455 97 P HA 0.151 nan 4.420 nan 0.000 0.276 97 P C -0.623 176.378 177.300 -0.498 0.000 1.235 97 P CA 0.222 62.793 63.100 -0.881 0.000 0.772 97 P CB 0.973 31.998 31.700 -1.125 0.000 0.871 98 I N 2.985 123.376 120.570 -0.297 0.000 2.410 98 I HA 0.142 4.315 4.170 0.005 0.000 0.286 98 I C -0.100 175.930 176.117 -0.145 0.000 1.009 98 I CA -0.557 60.631 61.300 -0.186 0.000 1.111 98 I CB 1.223 39.145 38.000 -0.130 0.000 1.262 98 I HN 0.318 nan 8.210 nan 0.000 0.443 99 D N 4.524 124.847 120.400 -0.129 0.000 2.699 99 D HA -0.184 4.459 4.640 0.005 0.000 0.239 99 D C -0.235 176.001 176.300 -0.107 0.000 1.136 99 D CA 1.032 54.971 54.000 -0.102 0.000 0.668 99 D CB -0.710 40.045 40.800 -0.076 0.000 1.060 99 D HN 0.614 nan 8.370 nan 0.000 0.429 100 Q N -0.507 119.212 119.800 -0.136 0.000 2.333 100 Q HA 0.690 5.032 4.340 0.005 0.000 0.267 100 Q C 0.085 176.003 176.000 -0.136 0.000 1.012 100 Q CA -0.676 55.054 55.803 -0.122 0.000 0.824 100 Q CB 1.905 30.569 28.738 -0.122 0.000 1.290 100 Q HN 0.293 nan 8.270 nan 0.000 0.449 101 A N 2.532 125.281 122.820 -0.120 0.000 2.520 101 A HA 0.089 4.412 4.320 0.005 0.000 0.235 101 A C 0.591 178.057 177.584 -0.196 0.000 1.065 101 A CA 0.202 52.146 52.037 -0.156 0.000 0.764 101 A CB 0.122 19.061 19.000 -0.101 0.000 1.002 101 A HN 0.932 nan 8.150 nan 0.000 0.502 102 I N 0.678 121.051 120.570 -0.328 0.000 2.296 102 I HA 0.015 4.188 4.170 0.005 0.000 0.242 102 I C 0.257 176.066 176.117 -0.514 0.000 1.087 102 I CA 0.735 61.768 61.300 -0.445 0.000 1.393 102 I CB -0.188 37.413 38.000 -0.664 0.000 1.093 102 I HN 0.566 nan 8.210 nan 0.000 0.421 103 H N 1.093 120.102 119.070 -0.102 0.000 2.906 103 H HA 0.346 4.905 4.556 0.004 0.000 0.324 103 H C 0.578 175.909 175.328 0.006 0.000 0.973 103 H CA -0.425 55.568 56.048 -0.092 0.000 1.321 103 H CB 2.044 31.583 29.762 -0.371 0.000 1.535 103 H HN 0.061 nan 8.280 nan 0.000 0.518 104 L N 1.303 122.598 121.223 0.120 0.000 2.191 104 L HA -0.166 4.176 4.340 0.005 0.000 0.212 104 L C 1.677 178.631 176.870 0.140 0.000 1.103 104 L CA 1.375 56.273 54.840 0.095 0.000 0.769 104 L CB 0.022 42.121 42.059 0.067 0.000 0.908 104 L HN 0.567 nan 8.230 nan 0.000 0.438 105 D N -0.764 119.758 120.400 0.202 0.000 2.328 105 D HA 0.035 4.678 4.640 0.005 0.000 0.221 105 D C 0.856 177.360 176.300 0.339 0.000 1.072 105 D CA 0.117 54.255 54.000 0.229 0.000 0.850 105 D CB -0.064 40.870 40.800 0.224 0.000 0.922 105 D HN 0.115 nan 8.370 nan 0.000 0.516 106 G N -0.105 108.949 108.800 0.423 0.000 2.488 106 G HA2 0.536 4.498 3.960 0.005 0.000 0.318 106 G HA3 0.536 4.498 3.960 0.005 0.000 0.318 106 G C -0.155 174.936 174.900 0.318 0.000 1.188 106 G CA -0.346 45.100 45.100 0.577 0.000 0.944 106 G HN 0.299 nan 8.290 nan 0.000 0.495 107 A N 0.716 123.627 122.820 0.151 0.000 2.406 107 A HA 0.501 4.824 4.320 0.005 0.000 0.243 107 A C -0.650 176.897 177.584 -0.061 0.000 1.082 107 A CA -0.719 51.243 52.037 -0.125 0.000 0.786 107 A CB 0.424 19.123 19.000 -0.501 0.000 1.029 107 A HN 0.457 nan 8.150 nan 0.000 0.495 108 P HA 0.051 nan 4.420 nan 0.000 0.220 108 P C 0.252 177.534 177.300 -0.030 0.000 1.148 108 P CA 1.937 65.018 63.100 -0.032 0.000 0.803 108 P CB 0.099 31.785 31.700 -0.024 0.000 0.782 109 A N -1.533 121.230 122.820 -0.095 0.000 2.594 109 A HA 0.651 4.974 4.320 0.005 0.000 0.295 109 A C -1.857 175.573 177.584 -0.257 0.000 1.071 109 A CA -0.505 51.486 52.037 -0.078 0.000 0.685 109 A CB 0.787 19.712 19.000 -0.125 0.000 1.285 109 A HN -0.131 nan 8.150 nan 0.000 0.405 110 Y N -0.229 120.146 120.300 0.125 0.000 2.391 110 Y HA 0.608 5.160 4.550 0.004 0.000 0.341 110 Y C -0.603 175.376 175.900 0.132 0.000 0.965 110 Y CA -0.805 57.395 58.100 0.166 0.000 1.067 110 Y CB 1.720 40.237 38.460 0.095 0.000 1.199 110 Y HN 0.574 nan 8.280 nan 0.000 0.450 111 F N 1.223 121.378 119.950 0.342 0.000 2.410 111 F HA 0.265 4.795 4.527 0.005 0.000 0.348 111 F C 0.997 176.890 175.800 0.155 0.000 1.106 111 F CA -0.365 57.764 58.000 0.215 0.000 1.163 111 F CB 1.177 40.259 39.000 0.136 0.000 1.129 111 F HN 0.384 nan 8.300 nan 0.000 0.516 112 S N 2.408 118.194 115.700 0.143 0.000 2.552 112 S HA -0.062 4.411 4.470 0.005 0.000 0.289 112 S C 0.840 175.258 174.600 -0.304 0.000 1.304 112 S CA -0.543 57.462 58.200 -0.325 0.000 1.063 112 S CB 0.103 63.205 63.200 -0.165 0.000 0.848 112 S HN 0.721 nan 8.310 nan 0.000 0.499 113 N N 4.702 123.029 118.700 -0.623 0.000 2.238 113 N HA 0.160 4.903 4.740 0.005 0.000 0.222 113 N C -0.153 175.234 175.510 -0.205 0.000 1.133 113 N CA -0.154 52.736 53.050 -0.267 0.000 0.854 113 N CB -0.357 38.045 38.487 -0.141 0.000 1.041 113 N HN 0.482 nan 8.380 nan 0.000 0.510 114 L N 0.761 121.842 121.223 -0.237 0.000 2.456 114 L HA 0.394 4.737 4.340 0.005 0.000 0.257 114 L C -1.770 175.053 176.870 -0.079 0.000 1.162 114 L CA -2.021 52.742 54.840 -0.128 0.000 0.808 114 L CB 0.906 42.890 42.059 -0.124 0.000 1.136 114 L HN -0.039 nan 8.230 nan 0.000 0.466 115 P HA 0.013 nan 4.420 nan 0.000 0.238 115 P C 0.826 178.101 177.300 -0.042 0.000 1.794 115 P CA -0.175 62.895 63.100 -0.051 0.000 1.088 115 P CB 0.249 31.920 31.700 -0.049 0.000 1.923 116 V N 1.452 121.350 119.914 -0.027 0.000 2.490 116 V HA -0.233 3.890 4.120 0.005 0.000 0.250 116 V C 2.031 178.124 176.094 -0.001 0.000 1.061 116 V CA 1.334 63.632 62.300 -0.005 0.000 1.064 116 V CB -1.272 30.567 31.823 0.026 0.000 0.670 116 V HN 0.167 nan 8.190 nan 0.000 0.461 117 K N 1.394 121.787 120.400 -0.011 0.000 2.062 117 K HA 0.221 4.544 4.320 0.005 0.000 0.205 117 K C 1.520 178.104 176.600 -0.026 0.000 1.051 117 K CA 1.000 57.279 56.287 -0.014 0.000 0.941 117 K CB -0.388 32.099 32.500 -0.023 0.000 0.719 117 K HN 0.646 nan 8.250 nan 0.000 0.440 121 Q N 2.482 122.281 119.800 -0.002 0.000 2.167 121 Q HA -0.024 4.319 4.340 0.005 0.000 0.202 121 Q C 2.209 178.207 176.000 -0.004 0.000 0.970 121 Q CA 2.295 58.096 55.803 -0.002 0.000 0.855 121 Q CB -0.340 28.395 28.738 -0.005 0.000 0.911 121 Q HN 0.627 nan 8.270 nan 0.000 0.438 122 S N -0.706 114.988 115.700 -0.009 0.000 2.382 122 S HA -0.158 4.315 4.470 0.005 0.000 0.228 122 S C 1.923 176.517 174.600 -0.010 0.000 1.027 122 S CA 1.255 59.448 58.200 -0.012 0.000 0.991 122 S CB -0.560 62.629 63.200 -0.020 0.000 0.823 122 S HN 0.465 nan 8.310 nan 0.000 0.469 123 I N 1.411 121.977 120.570 -0.008 0.000 2.202 123 I HA -0.114 4.059 4.170 0.005 0.000 0.242 123 I C 2.464 178.582 176.117 0.001 0.000 1.091 123 I CA 1.404 62.701 61.300 -0.004 0.000 1.368 123 I CB -0.422 37.578 38.000 0.001 0.000 1.058 123 I HN 0.278 nan 8.210 nan 0.000 0.410 124 I N 0.951 121.523 120.570 0.003 0.000 2.264 124 I HA -0.302 3.871 4.170 0.005 0.000 0.248 124 I C 2.016 178.135 176.117 0.003 0.000 1.111 124 I CA 1.247 62.550 61.300 0.005 0.000 1.382 124 I CB -0.576 37.428 38.000 0.007 0.000 1.060 124 I HN 0.310 nan 8.210 nan 0.000 0.418 125 N N 0.525 119.226 118.700 0.001 0.000 2.364 125 N HA -0.161 4.582 4.740 0.005 0.000 0.183 125 N C 1.570 177.080 175.510 -0.000 0.000 1.022 125 N CA 0.912 53.962 53.050 0.000 0.000 0.883 125 N CB -0.198 38.288 38.487 -0.001 0.000 0.965 125 N HN 0.406 nan 8.380 nan 0.000 0.438 126 Q N -0.463 119.336 119.800 -0.001 0.000 2.403 126 Q HA 0.171 4.514 4.340 0.005 0.000 0.203 126 Q C 0.779 176.779 176.000 0.001 0.000 0.932 126 Q CA 0.242 56.044 55.803 -0.001 0.000 0.945 126 Q CB 0.101 28.837 28.738 -0.004 0.000 1.045 126 Q HN 0.415 nan 8.270 nan 0.000 0.511 127 G N 0.881 109.682 108.800 0.002 0.000 2.143 127 G HA2 -0.260 3.703 3.960 0.005 0.000 0.248 127 G HA3 -0.260 3.703 3.960 0.005 0.000 0.248 127 G C -0.064 174.839 174.900 0.005 0.000 0.991 127 G CA 0.098 45.201 45.100 0.004 0.000 0.689 127 G HN 0.284 nan 8.290 nan 0.000 0.522 128 L N 0.143 121.370 121.223 0.006 0.000 2.331 128 L HA 0.526 4.869 4.340 0.005 0.000 0.275 128 L C -2.037 174.840 176.870 0.011 0.000 1.022 128 L CA -2.529 52.315 54.840 0.008 0.000 0.812 128 L CB 1.679 43.742 42.059 0.006 0.000 1.257 128 L HN -0.168 nan 8.230 nan 0.000 0.435 129 P HA 0.181 nan 4.420 nan 0.000 0.270 129 P C -0.512 176.800 177.300 0.020 0.000 1.242 129 P CA -0.040 63.070 63.100 0.017 0.000 0.768 129 P CB 0.760 32.472 31.700 0.019 0.000 0.820 130 G N 1.826 110.638 108.800 0.020 0.000 2.620 130 G HA2 0.731 4.694 3.960 0.005 0.000 0.301 130 G HA3 0.731 4.694 3.960 0.005 0.000 0.301 130 G C -1.751 173.165 174.900 0.027 0.000 1.347 130 G CA -0.683 44.432 45.100 0.024 0.000 0.971 130 G HN 0.572 nan 8.290 nan 0.000 0.488 131 A N 0.685 123.525 122.820 0.035 0.000 2.604 131 A HA 0.679 5.002 4.320 0.005 0.000 0.295 131 A C -1.702 175.910 177.584 0.048 0.000 1.067 131 A CA -0.676 51.383 52.037 0.037 0.000 0.683 131 A CB 1.843 20.863 19.000 0.034 0.000 1.281 131 A HN 1.500 nan 8.150 nan 0.000 0.407 132 L N 1.716 122.968 121.223 0.049 0.000 2.283 132 L HA 0.593 4.936 4.340 0.005 0.000 0.287 132 L C 0.520 177.429 176.870 0.066 0.000 1.073 132 L CA 0.336 55.212 54.840 0.061 0.000 0.822 132 L CB 0.821 42.916 42.059 0.059 0.000 1.186 132 L HN 0.721 nan 8.230 nan 0.000 0.436 133 S N 3.963 119.711 115.700 0.080 0.000 2.562 133 S HA 0.351 4.824 4.470 0.005 0.000 0.275 133 S C 0.658 175.302 174.600 0.073 0.000 1.281 133 S CA -0.538 57.707 58.200 0.075 0.000 1.045 133 S CB 0.450 63.709 63.200 0.098 0.000 0.962 133 S HN 0.779 nan 8.310 nan 0.000 0.503 134 N N 2.038 120.769 118.700 0.051 0.000 2.205 134 N HA 0.127 4.870 4.740 0.005 0.000 0.201 134 N C -0.711 174.809 175.510 0.016 0.000 1.128 134 N CA 0.044 53.117 53.050 0.038 0.000 0.867 134 N CB 0.924 39.435 38.487 0.041 0.000 0.996 134 N HN 0.448 nan 8.380 nan 0.000 0.503 135 S N -0.267 115.446 115.700 0.021 0.000 2.619 135 S HA 0.581 5.053 4.470 0.005 0.000 0.280 135 S C -0.202 174.415 174.600 0.028 0.000 1.150 135 S CA -0.555 57.651 58.200 0.010 0.000 0.978 135 S CB 1.379 64.574 63.200 -0.008 0.000 1.041 135 S HN 0.141 nan 8.310 nan 0.000 0.485 136 A N 3.287 126.131 122.820 0.040 0.000 2.337 136 A HA 0.650 4.973 4.320 0.005 0.000 0.227 136 A C 1.341 178.960 177.584 0.059 0.000 1.259 136 A CA 0.529 52.619 52.037 0.088 0.000 0.870 136 A CB -1.294 17.691 19.000 -0.026 0.000 0.927 136 A HN 2.111 nan 8.150 nan 0.000 0.497 137 G N -0.863 107.940 108.800 0.005 0.000 2.632 137 G HA2 -0.043 3.920 3.960 0.005 0.000 0.224 137 G HA3 -0.043 3.920 3.960 0.005 0.000 0.224 137 G C 0.321 175.241 174.900 0.033 0.000 1.341 137 G CA 0.473 45.575 45.100 0.003 0.000 0.880 137 G HN 1.451 nan 8.290 nan 0.000 0.566 138 T N -2.756 111.842 114.554 0.073 0.000 3.393 138 T HA 0.602 4.955 4.350 0.005 0.000 0.298 138 T C 0.091 174.940 174.700 0.248 0.000 1.004 138 T CA 0.616 62.777 62.100 0.102 0.000 0.956 138 T CB -0.017 68.879 68.868 0.046 0.000 1.182 138 T HN 1.159 nan 8.240 nan 0.000 0.497 139 F N 0.558 120.530 119.950 0.038 0.000 2.809 139 F HA 0.639 5.169 4.527 0.004 0.000 0.347 139 F C 1.512 177.204 175.800 -0.179 0.000 1.306 139 F CA -1.342 56.674 58.000 0.026 0.000 1.084 139 F CB 0.551 39.482 39.000 -0.115 0.000 1.761 139 F HN -0.169 nan 8.300 nan 0.000 0.485 140 V N 0.235 119.455 119.914 -1.157 0.000 2.490 140 V HA -0.293 3.830 4.120 0.005 0.000 0.250 140 V C 2.228 178.015 176.094 -0.513 0.000 1.061 140 V CA 1.837 63.416 62.300 -1.201 0.000 1.064 140 V CB -1.107 29.710 31.823 -1.676 0.000 0.670 140 V HN 0.846 nan 8.190 nan 0.000 0.461 141 C N 0.276 119.330 119.300 -0.409 0.000 2.462 141 C HA -0.142 4.321 4.460 0.005 0.000 0.278 141 C C 2.782 177.550 174.990 -0.371 0.000 1.253 141 C CA 1.587 60.387 59.018 -0.364 0.000 1.713 141 C CB -1.381 26.070 27.740 -0.482 0.000 2.049 141 C HN 0.754 nan 8.230 nan 0.000 0.477 142 N N 0.100 118.686 118.700 -0.190 0.000 2.149 142 N HA -0.212 4.531 4.740 0.005 0.000 0.188 142 N C 1.607 177.172 175.510 0.091 0.000 1.019 142 N CA 1.943 54.960 53.050 -0.055 0.000 0.857 142 N CB -0.459 38.038 38.487 0.016 0.000 0.997 142 N HN 0.714 nan 8.380 nan 0.000 0.426 143 H N -1.131 117.951 119.070 0.020 0.000 2.319 143 H HA -0.056 4.502 4.556 0.005 0.000 0.299 143 H C 1.590 177.030 175.328 0.187 0.000 1.092 143 H CA 2.345 58.457 56.048 0.106 0.000 1.302 143 H CB -0.319 29.490 29.762 0.078 0.000 1.373 143 H HN 0.187 nan 8.280 nan 0.000 0.497 144 T N 0.853 115.601 114.554 0.324 0.000 2.708 144 T HA -0.143 4.210 4.350 0.005 0.000 0.266 144 T C 1.976 176.862 174.700 0.309 0.000 1.037 144 T CA 1.195 63.511 62.100 0.359 0.000 1.146 144 T CB -0.405 68.739 68.868 0.459 0.000 0.865 144 T HN 0.192 nan 8.240 nan 0.000 0.435 145 L N 0.329 121.717 121.223 0.274 0.000 2.046 145 L HA -0.034 4.309 4.340 0.005 0.000 0.208 145 L C 2.122 179.131 176.870 0.231 0.000 1.077 145 L CA 1.671 56.689 54.840 0.296 0.000 0.747 145 L CB -0.910 41.295 42.059 0.243 0.000 0.896 145 L HN 0.300 nan 8.230 nan 0.000 0.432 146 Y N -0.590 119.793 120.300 0.138 0.000 2.128 146 Y HA -0.342 4.211 4.550 0.004 0.000 0.284 146 Y C 2.850 178.838 175.900 0.147 0.000 1.154 146 Y CA 2.287 60.487 58.100 0.167 0.000 1.149 146 Y CB -0.459 38.050 38.460 0.081 0.000 0.976 146 Y HN 0.509 nan 8.280 nan 0.000 0.505 147 H N -0.146 118.975 119.070 0.084 0.000 2.353 147 H HA -0.159 4.399 4.556 0.005 0.000 0.300 147 H C 2.031 177.309 175.328 -0.083 0.000 1.090 147 H CA 2.303 58.407 56.048 0.093 0.000 1.327 147 H CB -0.454 29.410 29.762 0.170 0.000 1.383 147 H HN 0.415 nan 8.280 nan 0.000 0.508 148 L N -0.829 120.262 121.223 -0.221 0.000 2.046 148 L HA -0.111 4.231 4.340 0.005 0.000 0.208 148 L C 2.819 179.011 176.870 -1.131 0.000 1.077 148 L CA 1.245 55.779 54.840 -0.510 0.000 0.747 148 L CB -0.776 41.128 42.059 -0.258 0.000 0.896 148 L HN 0.483 nan 8.230 nan 0.000 0.432 149 G N -1.208 106.848 108.800 -1.241 0.000 2.422 149 G HA2 -0.341 3.622 3.960 0.005 0.000 0.218 149 G HA3 -0.341 3.622 3.960 0.005 0.000 0.218 149 G C 1.490 175.413 174.900 -1.629 0.000 1.146 149 G CA 0.682 44.845 45.100 -1.562 0.000 0.769 149 G HN 0.359 nan 8.290 nan 0.000 0.547 150 Y N 1.098 120.555 120.300 -1.404 0.000 2.181 150 Y HA -0.006 4.547 4.550 0.004 0.000 0.288 150 Y C 2.542 178.042 175.900 -0.667 0.000 1.146 150 Y CA 1.257 58.775 58.100 -0.971 0.000 1.164 150 Y CB -0.191 37.978 38.460 -0.485 0.000 0.982 150 Y HN 0.104 nan 8.280 nan 0.000 0.515 151 L N 0.106 120.986 121.223 -0.572 0.000 2.046 151 L HA -0.242 4.101 4.340 0.005 0.000 0.208 151 L C 2.702 179.406 176.870 -0.276 0.000 1.077 151 L CA 1.691 56.336 54.840 -0.326 0.000 0.747 151 L CB -0.692 41.230 42.059 -0.229 0.000 0.896 151 L HN 0.297 nan 8.230 nan 0.000 0.432 152 Q N 0.211 119.754 119.800 -0.428 0.000 2.119 152 Q HA -0.258 4.085 4.340 0.005 0.000 0.201 152 Q C 1.678 177.525 176.000 -0.256 0.000 0.972 152 Q CA 1.988 57.646 55.803 -0.242 0.000 0.847 152 Q CB -0.085 28.529 28.738 -0.206 0.000 0.903 152 Q HN 0.449 nan 8.270 nan 0.000 0.433 153 D N -0.067 120.070 120.400 -0.437 0.000 2.097 153 D HA -0.133 4.510 4.640 0.005 0.000 0.197 153 D C 1.415 177.480 176.300 -0.391 0.000 0.984 153 D CA 1.250 55.048 54.000 -0.336 0.000 0.826 153 D CB 0.294 40.881 40.800 -0.355 0.000 0.973 153 D HN 0.043 nan 8.370 nan 0.000 0.460 154 K N -1.065 118.953 120.400 -0.638 0.000 2.308 154 K HA 0.085 4.407 4.320 0.005 0.000 0.197 154 K C 1.371 177.419 176.600 -0.921 0.000 1.049 154 K CA 0.729 56.497 56.287 -0.866 0.000 0.991 154 K CB 0.221 31.894 32.500 -1.379 0.000 0.836 154 K HN 0.400 nan 8.250 nan 0.000 0.500 155 H N -2.320 116.566 119.070 -0.308 0.000 3.436 155 H HA 0.186 4.745 4.556 0.005 0.000 0.244 155 H C -0.194 174.811 175.328 -0.537 0.000 1.009 155 H CA 0.098 55.916 56.048 -0.383 0.000 1.129 155 H CB 0.657 30.203 29.762 -0.360 0.000 1.473 155 H HN -0.021 nan 8.280 nan 0.000 0.510 156 Y N 1.534 121.792 120.300 -0.071 0.000 2.658 156 Y HA 0.286 4.839 4.550 0.004 0.000 0.362 156 Y C -1.908 173.947 175.900 -0.075 0.000 1.017 156 Y CA -2.120 55.947 58.100 -0.055 0.000 1.134 156 Y CB 1.230 39.674 38.460 -0.027 0.000 1.144 156 Y HN 0.031 nan 8.280 nan 0.000 0.655 157 P HA -0.172 nan 4.420 nan 0.000 0.218 157 P C 1.016 178.371 177.300 0.090 0.000 1.148 157 P CA 1.757 64.822 63.100 -0.059 0.000 0.822 157 P CB 0.341 31.919 31.700 -0.204 0.000 0.784 158 H N -1.824 117.315 119.070 0.115 0.000 2.539 158 H HA 0.175 4.734 4.556 0.005 0.000 0.269 158 H C 0.717 176.127 175.328 0.137 0.000 0.980 158 H CA -0.804 55.315 56.048 0.118 0.000 1.152 158 H CB -0.681 29.152 29.762 0.120 0.000 1.407 158 H HN 0.110 nan 8.280 nan 0.000 0.564 159 L N 2.211 123.590 121.223 0.260 0.000 2.455 159 L HA 0.103 4.446 4.340 0.005 0.000 0.272 159 L C 0.315 177.332 176.870 0.245 0.000 1.174 159 L CA 0.131 55.096 54.840 0.208 0.000 0.869 159 L CB 0.404 42.548 42.059 0.143 0.000 1.130 159 L HN -0.020 nan 8.230 nan 0.000 0.474 160 R N 5.718 126.326 120.500 0.179 0.000 2.368 160 R HA 0.596 4.939 4.340 0.005 0.000 0.302 160 R C -1.160 175.235 176.300 0.158 0.000 1.002 160 R CA -0.448 55.726 56.100 0.123 0.000 0.929 160 R CB 1.227 31.551 30.300 0.040 0.000 1.073 160 R HN 0.682 nan 8.270 nan 0.000 0.464 161 F N -1.548 118.404 119.950 0.003 0.000 2.619 161 F HA 0.826 5.357 4.527 0.006 0.000 0.308 161 F C -0.466 175.349 175.800 0.026 0.000 1.097 161 F CA -0.850 57.145 58.000 -0.009 0.000 0.953 161 F CB 1.939 40.925 39.000 -0.023 0.000 1.287 161 F HN 0.645 nan 8.300 nan 0.000 0.446 162 G N 0.844 109.695 108.800 0.086 0.000 2.548 162 G HA2 0.576 4.539 3.960 0.005 0.000 0.301 162 G HA3 0.576 4.539 3.960 0.005 0.000 0.301 162 G C -2.737 172.256 174.900 0.155 0.000 1.349 162 G CA -0.898 44.239 45.100 0.062 0.000 0.792 162 G HN 0.893 nan 8.290 nan 0.000 0.481 163 F N -0.223 119.739 119.950 0.019 0.000 2.581 163 F HA 0.754 5.284 4.527 0.004 0.000 0.311 163 F C -0.952 174.833 175.800 -0.025 0.000 1.113 163 F CA -0.867 57.130 58.000 -0.005 0.000 0.935 163 F CB 1.980 40.984 39.000 0.006 0.000 1.232 163 F HN 0.355 nan 8.300 nan 0.000 0.445 164 I N 4.902 125.326 120.570 -0.244 0.000 2.447 164 I HA 0.292 4.465 4.170 0.005 0.000 0.287 164 I C -0.834 175.303 176.117 0.034 0.000 1.023 164 I CA -0.608 60.684 61.300 -0.014 0.000 1.083 164 I CB 1.819 39.779 38.000 -0.068 0.000 1.245 164 I HN 0.598 nan 8.210 nan 0.000 0.434 165 H N 4.164 123.410 119.070 0.293 0.000 2.511 165 H HA 0.577 5.135 4.556 0.004 0.000 0.346 165 H C -0.320 175.085 175.328 0.130 0.000 1.128 165 H CA -0.226 55.984 56.048 0.271 0.000 1.342 165 H CB 1.705 31.608 29.762 0.235 0.000 1.470 165 H HN 0.411 nan 8.280 nan 0.000 0.546 166 V N 1.131 121.207 119.914 0.270 0.000 2.914 166 V HA 0.598 4.721 4.120 0.005 0.000 0.314 166 V C -2.866 173.293 176.094 0.108 0.000 1.084 166 V CA -2.799 59.589 62.300 0.148 0.000 0.963 166 V CB 2.127 34.015 31.823 0.110 0.000 1.025 166 V HN 0.573 nan 8.190 nan 0.000 0.432 167 P HA 0.275 nan 4.420 nan 0.000 0.273 167 P C -0.951 176.396 177.300 0.078 0.000 1.250 167 P CA -0.059 63.057 63.100 0.026 0.000 0.793 167 P CB 0.081 31.813 31.700 0.054 0.000 1.011 168 Y N 0.059 120.393 120.300 0.056 0.000 2.788 168 Y HA -0.022 4.531 4.550 0.005 0.000 0.341 168 Y C 1.324 177.245 175.900 0.035 0.000 1.258 168 Y CA 0.227 58.352 58.100 0.041 0.000 1.503 168 Y CB -0.720 37.749 38.460 0.015 0.000 1.325 168 Y HN 0.149 nan 8.280 nan 0.000 0.614 169 I N 1.036 121.736 120.570 0.216 0.000 2.677 169 I HA 0.340 4.513 4.170 0.005 0.000 0.305 169 I C -2.135 174.021 176.117 0.064 0.000 0.988 169 I CA -2.549 58.818 61.300 0.112 0.000 1.260 169 I CB 1.372 39.420 38.000 0.081 0.000 1.410 169 I HN 0.283 nan 8.210 nan 0.000 0.523 170 P HA -0.207 nan 4.420 nan 0.000 0.216 170 P C 1.187 178.471 177.300 -0.027 0.000 1.150 170 P CA 1.531 64.635 63.100 0.007 0.000 0.843 170 P CB -0.079 31.626 31.700 0.008 0.000 0.787 171 E N 0.246 120.432 120.200 -0.024 0.000 2.265 171 E HA -0.220 4.133 4.350 0.005 0.000 0.196 171 E C 1.498 178.045 176.600 -0.088 0.000 0.996 171 E CA 1.144 57.519 56.400 -0.042 0.000 0.832 171 E CB -0.988 28.699 29.700 -0.022 0.000 0.756 171 E HN 0.442 nan 8.360 nan 0.000 0.491 172 Q N 0.784 120.508 119.800 -0.127 0.000 2.435 172 Q HA 0.004 4.347 4.340 0.005 0.000 0.207 172 Q C 1.807 177.558 176.000 -0.414 0.000 0.956 172 Q CA 1.101 56.743 55.803 -0.270 0.000 0.917 172 Q CB 0.380 28.924 28.738 -0.324 0.000 0.997 172 Q HN 0.348 nan 8.270 nan 0.000 0.497 173 V N -1.534 118.208 119.914 -0.288 0.000 3.271 173 V HA 0.203 4.326 4.120 0.005 0.000 0.327 173 V C 0.377 176.384 176.094 -0.145 0.000 1.389 173 V CA -0.712 61.434 62.300 -0.257 0.000 1.156 173 V CB -0.931 30.796 31.823 -0.159 0.000 1.103 173 V HN 0.122 nan 8.190 nan 0.000 0.453 174 I N 0.298 120.792 120.570 -0.126 0.000 2.533 174 I HA 0.796 4.969 4.170 0.005 0.000 0.284 174 I C 1.272 177.338 176.117 -0.085 0.000 1.109 174 I CA 0.730 61.980 61.300 -0.084 0.000 1.412 174 I CB -0.137 37.824 38.000 -0.066 0.000 1.396 174 I HN 0.447 nan 8.210 nan 0.000 0.543 175 G N 4.103 112.865 108.800 -0.064 0.000 2.159 175 G HA2 -0.272 3.691 3.960 0.005 0.000 0.256 175 G HA3 -0.272 3.691 3.960 0.005 0.000 0.256 175 G C 0.285 175.150 174.900 -0.058 0.000 0.977 175 G CA 0.053 45.120 45.100 -0.056 0.000 0.652 175 G HN 0.725 nan 8.290 nan 0.000 0.531 176 K N 1.685 122.045 120.400 -0.067 0.000 2.484 176 K HA 0.349 4.672 4.320 0.005 0.000 0.226 176 K C -2.472 174.111 176.600 -0.029 0.000 1.031 176 K CA -1.700 54.556 56.287 -0.053 0.000 1.026 176 K CB 2.176 34.625 32.500 -0.085 0.000 1.412 176 K HN 0.180 nan 8.250 nan 0.000 0.492 177 P HA -0.031 nan 4.420 nan 0.000 0.266 177 P C -0.548 176.752 177.300 -0.000 0.000 1.195 177 P CA 0.245 63.339 63.100 -0.011 0.000 0.768 177 P CB 0.502 32.196 31.700 -0.010 0.000 0.838 178 D N -0.919 119.483 120.400 0.003 0.000 2.882 178 D HA -0.119 4.523 4.640 0.005 0.000 0.229 178 D C -0.451 175.863 176.300 0.024 0.000 1.167 178 D CA 1.253 55.260 54.000 0.011 0.000 0.759 178 D CB -2.192 38.613 40.800 0.008 0.000 1.088 178 D HN 0.366 nan 8.370 nan 0.000 0.425 179 T N 1.453 116.027 114.554 0.033 0.000 2.767 179 T HA 0.467 4.820 4.350 0.005 0.000 0.284 179 T C -1.983 172.768 174.700 0.085 0.000 0.973 179 T CA -1.163 60.980 62.100 0.072 0.000 0.996 179 T CB 2.023 70.946 68.868 0.092 0.000 0.927 179 T HN -0.101 nan 8.240 nan 0.000 0.456 180 P HA 0.392 nan 4.420 nan 0.000 0.272 180 P C -0.578 176.804 177.300 0.137 0.000 1.223 180 P CA -0.438 62.713 63.100 0.085 0.000 0.784 180 P CB 0.681 32.416 31.700 0.059 0.000 0.923 184 L N 1.624 122.858 121.223 0.018 0.000 2.081 184 L HA -0.140 4.203 4.340 0.005 0.000 0.212 184 L C 1.964 178.832 176.870 -0.003 0.000 1.080 184 L CA 2.441 57.287 54.840 0.010 0.000 0.754 184 L CB -0.379 41.683 42.059 0.004 0.000 0.893 184 L HN 0.703 nan 8.230 nan 0.000 0.433 185 E N -0.672 119.526 120.200 -0.005 0.000 2.118 185 E HA -0.257 4.096 4.350 0.005 0.000 0.195 185 E C 2.048 178.643 176.600 -0.008 0.000 0.992 185 E CA 1.314 57.707 56.400 -0.011 0.000 0.804 185 E CB -0.010 29.684 29.700 -0.009 0.000 0.741 185 E HN 0.549 nan 8.360 nan 0.000 0.458 186 K N 0.122 120.522 120.400 -0.001 0.000 2.103 186 K HA -0.076 4.246 4.320 0.005 0.000 0.204 186 K C 2.228 178.828 176.600 0.001 0.000 1.052 186 K CA 1.064 57.352 56.287 0.002 0.000 0.945 186 K CB -0.048 32.457 32.500 0.008 0.000 0.722 186 K HN 0.271 nan 8.250 nan 0.000 0.443 187 I N 0.827 121.400 120.570 0.005 0.000 2.179 187 I HA -0.263 3.909 4.170 0.005 0.000 0.242 187 I C 2.272 178.380 176.117 -0.014 0.000 1.088 187 I CA 1.040 62.343 61.300 0.005 0.000 1.357 187 I CB -0.369 37.641 38.000 0.017 0.000 1.051 187 I HN -0.103 nan 8.210 nan 0.000 0.409 188 V N 1.220 121.120 119.914 -0.024 0.000 2.332 188 V HA -0.312 3.811 4.120 0.005 0.000 0.248 188 V C 2.758 178.830 176.094 -0.037 0.000 1.055 188 V CA 2.056 64.332 62.300 -0.041 0.000 1.038 188 V CB -1.073 30.721 31.823 -0.048 0.000 0.651 188 V HN 0.503 nan 8.190 nan 0.000 0.450 189 A N 0.487 123.291 122.820 -0.026 0.000 1.902 189 A HA -0.098 4.224 4.320 0.005 0.000 0.217 189 A C 2.422 179.992 177.584 -0.024 0.000 1.181 189 A CA 2.022 54.045 52.037 -0.023 0.000 0.623 189 A CB -1.222 17.769 19.000 -0.015 0.000 0.818 189 A HN 0.530 nan 8.150 nan 0.000 0.443 190 G N -0.207 108.582 108.800 -0.019 0.000 2.404 190 G HA2 -0.141 3.822 3.960 0.005 0.000 0.215 190 G HA3 -0.141 3.822 3.960 0.005 0.000 0.215 190 G C 1.548 176.429 174.900 -0.031 0.000 1.174 190 G CA 0.966 46.055 45.100 -0.018 0.000 0.780 190 G HN 0.424 nan 8.290 nan 0.000 0.537 191 L N 0.552 121.751 121.223 -0.039 0.000 2.079 191 L HA -0.117 4.226 4.340 0.005 0.000 0.210 191 L C 3.173 179.997 176.870 -0.075 0.000 1.081 191 L CA 1.600 56.403 54.840 -0.061 0.000 0.752 191 L CB -0.939 41.077 42.059 -0.071 0.000 0.896 191 L HN 0.189 nan 8.230 nan 0.000 0.433 192 T N 0.011 114.526 114.554 -0.065 0.000 2.708 192 T HA -0.186 4.167 4.350 0.005 0.000 0.266 192 T C 2.041 176.700 174.700 -0.067 0.000 1.037 192 T CA 1.413 63.474 62.100 -0.066 0.000 1.146 192 T CB -0.247 68.592 68.868 -0.047 0.000 0.865 192 T HN 0.465 nan 8.240 nan 0.000 0.435 193 A N 1.483 124.273 122.820 -0.050 0.000 1.902 193 A HA 0.120 4.442 4.320 0.005 0.000 0.217 193 A C 2.659 180.208 177.584 -0.058 0.000 1.181 193 A CA 1.925 53.937 52.037 -0.042 0.000 0.623 193 A CB -1.160 17.823 19.000 -0.027 0.000 0.818 193 A HN 0.512 nan 8.150 nan 0.000 0.443 194 A N -0.127 122.654 122.820 -0.065 0.000 1.902 194 A HA -0.103 4.220 4.320 0.005 0.000 0.217 194 A C 2.128 179.638 177.584 -0.123 0.000 1.181 194 A CA 1.592 53.584 52.037 -0.075 0.000 0.623 194 A CB -0.614 18.346 19.000 -0.066 0.000 0.818 194 A HN 0.504 nan 8.150 nan 0.000 0.443 195 I N -0.749 119.721 120.570 -0.167 0.000 2.252 195 I HA -0.216 3.957 4.170 0.005 0.000 0.245 195 I C 2.496 178.342 176.117 -0.452 0.000 1.102 195 I CA 1.646 62.767 61.300 -0.298 0.000 1.385 195 I CB -0.235 37.602 38.000 -0.272 0.000 1.064 195 I HN 0.352 nan 8.210 nan 0.000 0.414 196 E N 1.526 121.579 120.200 -0.244 0.000 2.204 196 E HA -0.188 4.165 4.350 0.005 0.000 0.195 196 E C 1.940 178.530 176.600 -0.017 0.000 0.990 196 E CA 1.488 57.823 56.400 -0.107 0.000 0.821 196 E CB -0.114 29.576 29.700 -0.016 0.000 0.750 196 E HN 0.440 nan 8.360 nan 0.000 0.477 197 A N 0.068 122.853 122.820 -0.057 0.000 2.208 197 A HA 0.156 4.478 4.320 0.005 0.000 0.209 197 A C 0.861 178.446 177.584 0.001 0.000 1.161 197 A CA -0.156 51.873 52.037 -0.014 0.000 0.782 197 A CB -0.371 18.612 19.000 -0.028 0.000 0.816 197 A HN 0.221 nan 8.150 nan 0.000 0.477 198 I N 1.775 122.327 120.570 -0.029 0.000 2.556 198 I HA 0.200 4.373 4.170 0.005 0.000 0.284 198 I C 0.718 176.954 176.117 0.200 0.000 1.114 198 I CA 0.284 61.605 61.300 0.035 0.000 1.418 198 I CB 0.749 38.722 38.000 -0.046 0.000 1.394 198 I HN 0.421 nan 8.210 nan 0.000 0.552 199 S N 4.211 119.970 115.700 0.098 0.000 2.727 199 S HA 0.357 4.829 4.470 0.005 0.000 0.278 199 S C -0.137 174.483 174.600 0.035 0.000 1.186 199 S CA -0.961 57.284 58.200 0.075 0.000 0.836 199 S CB 1.471 64.699 63.200 0.047 0.000 1.186 199 S HN 0.524 nan 8.310 nan 0.000 0.499 200 N N 1.143 119.855 118.700 0.020 0.000 2.322 200 N HA 0.213 4.956 4.740 0.005 0.000 0.194 200 N C -0.814 174.696 175.510 -0.001 0.000 1.126 200 N CA 0.154 53.208 53.050 0.007 0.000 0.845 200 N CB -0.139 38.347 38.487 -0.001 0.000 0.976 200 N HN 0.537 nan 8.380 nan 0.000 0.475 201 D N 0.768 121.167 120.400 -0.002 0.000 2.348 201 D HA 0.028 4.671 4.640 0.005 0.000 0.249 201 D C 0.380 176.671 176.300 -0.015 0.000 1.110 201 D CA -0.204 53.792 54.000 -0.007 0.000 0.967 201 D CB 1.534 42.329 40.800 -0.008 0.000 1.139 201 D HN 0.096 nan 8.370 nan 0.000 0.466 202 E N 0.629 120.821 120.200 -0.014 0.000 2.413 202 E HA -0.066 4.286 4.350 0.005 0.000 0.263 202 E C -0.403 176.147 176.600 -0.084 0.000 1.015 202 E CA -0.379 56.008 56.400 -0.021 0.000 0.916 202 E CB 0.661 30.371 29.700 0.017 0.000 0.947 202 E HN 0.189 nan 8.360 nan 0.000 0.440 203 D N 2.354 122.675 120.400 -0.131 0.000 2.368 203 D HA 0.066 4.709 4.640 0.005 0.000 0.240 203 D C -0.472 175.566 176.300 -0.435 0.000 1.169 203 D CA -0.285 53.585 54.000 -0.216 0.000 0.906 203 D CB 0.575 41.272 40.800 -0.172 0.000 1.187 203 D HN 0.178 nan 8.370 nan 0.000 0.435 204 L N 2.637 123.670 121.223 -0.317 0.000 2.464 204 L HA 0.114 4.457 4.340 0.005 0.000 0.264 204 L C 0.651 177.217 176.870 -0.506 0.000 1.199 204 L CA 0.422 55.065 54.840 -0.329 0.000 0.818 204 L CB 0.404 42.384 42.059 -0.133 0.000 1.102 204 L HN 0.441 nan 8.230 nan 0.000 0.473 205 H N 3.078 122.152 119.070 0.005 0.000 2.412 205 H HA 0.355 4.913 4.556 0.004 0.000 0.239 205 H C -0.316 175.017 175.328 0.009 0.000 1.388 205 H CA -0.332 55.719 56.048 0.006 0.000 1.148 205 H CB -0.089 29.674 29.762 0.002 0.000 1.637 205 H HN 0.337 nan 8.280 nan 0.000 0.542 206 L N 0.343 121.603 121.223 0.060 0.000 2.456 206 L HA 0.354 4.697 4.340 0.005 0.000 0.257 206 L C 1.100 178.002 176.870 0.053 0.000 1.162 206 L CA -0.870 53.997 54.840 0.045 0.000 0.808 206 L CB 0.617 42.687 42.059 0.018 0.000 1.136 206 L HN 0.270 nan 8.230 nan 0.000 0.466 207 A N 2.661 125.506 122.820 0.041 0.000 3.037 207 A HA 0.381 4.704 4.320 0.005 0.000 0.272 207 A C 0.594 178.199 177.584 0.035 0.000 1.723 207 A CA -0.081 51.979 52.037 0.039 0.000 1.413 207 A CB -0.897 18.122 19.000 0.031 0.000 1.112 207 A HN 0.704 nan 8.150 nan 0.000 0.606 208 L N 1.155 122.402 121.223 0.041 0.000 2.857 208 L HA 0.233 4.576 4.340 0.005 0.000 0.249 208 L C 1.512 178.409 176.870 0.045 0.000 1.172 208 L CA -0.294 54.570 54.840 0.039 0.000 0.980 208 L CB 0.358 42.439 42.059 0.036 0.000 1.299 208 L HN 0.663 nan 8.230 nan 0.000 0.535 209 G N 0.388 109.217 108.800 0.048 0.000 2.611 209 G HA2 0.373 4.335 3.960 0.005 0.000 0.273 209 G HA3 0.373 4.335 3.960 0.005 0.000 0.273 209 G C -0.117 174.808 174.900 0.041 0.000 1.305 209 G CA 0.235 45.365 45.100 0.050 0.000 1.010 209 G HN 0.166 nan 8.290 nan 0.000 0.509 210 T N -4.393 110.185 114.554 0.040 0.000 2.909 210 T HA 0.489 4.841 4.350 0.005 0.000 0.299 210 T C 0.726 175.443 174.700 0.028 0.000 1.073 210 T CA 0.136 62.255 62.100 0.032 0.000 0.999 210 T CB 1.639 70.525 68.868 0.031 0.000 1.098 210 T HN 0.749 nan 8.240 nan 0.000 0.477 211 T N -1.343 113.224 114.554 0.022 0.000 3.107 211 T HA 0.311 4.664 4.350 0.005 0.000 0.249 211 T C 0.371 175.081 174.700 0.016 0.000 1.096 211 T CA 0.272 62.383 62.100 0.019 0.000 1.012 211 T CB -0.321 68.556 68.868 0.016 0.000 0.977 211 T HN 0.956 nan 8.240 nan 0.000 0.527 212 E N 0.000 120.210 120.200 0.016 0.000 2.725 212 E HA 0.000 4.353 4.350 0.005 0.000 0.291 212 E CA 0.000 56.407 56.400 0.012 0.000 0.976 212 E CB 0.000 29.705 29.700 0.008 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440