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 3hj9_1_B DATA FIRST_RESID 7 DATA SEQUENCE LPYEPVKGLL PRPAVGTSER VITLPEPDRT SGXPLXGTLW LRKSTREFDQ DATA SEQUENCE QPLPLKQLSE LLWAAAGVNR SLGGGRTAPS PYGETVIDVY VALPAGLYRY DATA SEQUENCE DPVHHCLELK RAADLRSXTG YQDFVGXAPL DLVFVANHGR XQEXPPKLRE DATA SEQUENCE TFSAAAAGAX AENAYLYCAS AGLGAVVRGW LNRRQLAEHX SLNEDEEPIL DATA SEQUENCE SQTIGRAASH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.814 176.870 -0.094 0.000 1.165 7 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 7 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 8 P HA 0.386 nan 4.420 nan 0.000 0.279 8 P C -1.129 176.109 177.300 -0.103 0.000 1.239 8 P CA 0.198 63.195 63.100 -0.172 0.000 0.789 8 P CB 0.413 32.092 31.700 -0.034 0.000 0.933 9 Y N 0.410 120.593 120.300 -0.195 0.000 2.511 9 Y HA 0.103 4.653 4.550 -0.001 0.000 0.332 9 Y C 1.335 177.275 175.900 0.067 0.000 1.177 9 Y CA 0.089 58.087 58.100 -0.169 0.000 1.422 9 Y CB 0.149 38.327 38.460 -0.469 0.000 1.271 9 Y HN 0.295 nan 8.280 nan 0.000 0.550 10 E N 5.208 125.556 120.200 0.247 0.000 2.242 10 E HA 0.281 4.630 4.350 -0.001 0.000 0.275 10 E C -2.513 174.163 176.600 0.126 0.000 1.002 10 E CA -2.101 54.411 56.400 0.186 0.000 0.841 10 E CB 1.054 30.807 29.700 0.089 0.000 1.109 10 E HN 0.322 nan 8.360 nan 0.000 0.394 11 P HA 0.105 nan 4.420 nan 0.000 0.275 11 P C -0.319 176.855 177.300 -0.211 0.000 1.227 11 P CA -0.252 62.617 63.100 -0.384 0.000 0.781 11 P CB 0.824 32.281 31.700 -0.404 0.000 0.906 12 V N 1.719 121.498 119.914 -0.224 0.000 2.612 12 V HA 0.530 4.650 4.120 -0.001 0.000 0.301 12 V C 1.234 177.260 176.094 -0.112 0.000 1.046 12 V CA -0.626 61.597 62.300 -0.129 0.000 0.946 12 V CB 0.664 32.425 31.823 -0.105 0.000 1.003 12 V HN 0.760 nan 8.190 nan 0.000 0.459 13 K N 1.710 122.068 120.400 -0.070 0.000 2.181 13 K HA 0.458 4.778 4.320 -0.001 0.000 0.239 13 K C 0.983 177.564 176.600 -0.032 0.000 1.073 13 K CA 0.100 56.357 56.287 -0.049 0.000 0.839 13 K CB -0.305 32.176 32.500 -0.032 0.000 1.116 13 K HN 1.404 nan 8.250 nan 0.000 0.518 14 G N 0.549 109.341 108.800 -0.013 0.000 2.526 14 G HA2 0.407 4.366 3.960 -0.001 0.000 0.293 14 G HA3 0.407 4.366 3.960 -0.001 0.000 0.293 14 G C -0.314 174.594 174.900 0.013 0.000 0.882 14 G CA -0.141 44.968 45.100 0.015 0.000 1.656 14 G HN 0.527 nan 8.290 nan 0.000 0.474 15 L N 3.487 124.716 121.223 0.010 0.000 2.264 15 L HA 0.468 4.808 4.340 -0.001 0.000 0.289 15 L C 0.233 177.072 176.870 -0.051 0.000 1.044 15 L CA -0.581 54.246 54.840 -0.023 0.000 0.807 15 L CB 1.071 43.108 42.059 -0.038 0.000 1.192 15 L HN 0.324 nan 8.230 nan 0.000 0.425 16 L N 6.293 127.477 121.223 -0.066 0.000 2.453 16 L HA 0.421 4.760 4.340 -0.001 0.000 0.261 16 L C -1.693 175.054 176.870 -0.205 0.000 1.179 16 L CA -1.776 52.993 54.840 -0.119 0.000 0.813 16 L CB 0.631 42.660 42.059 -0.050 0.000 1.110 16 L HN 0.583 nan 8.230 nan 0.000 0.466 17 P HA 0.249 nan 4.420 nan 0.000 0.275 17 P C -1.044 176.182 177.300 -0.124 0.000 1.228 17 P CA -0.447 62.508 63.100 -0.242 0.000 0.786 17 P CB 0.620 32.158 31.700 -0.269 0.000 0.927 18 R N 2.363 122.807 120.500 -0.094 0.000 2.531 18 R HA 0.375 4.714 4.340 -0.001 0.000 0.273 18 R C -1.910 174.363 176.300 -0.046 0.000 1.070 18 R CA -1.602 54.463 56.100 -0.058 0.000 1.112 18 R CB -0.151 30.122 30.300 -0.046 0.000 1.049 18 R HN 0.454 nan 8.270 nan 0.000 0.508 19 P HA 0.060 nan 4.420 nan 0.000 0.275 19 P C -0.986 176.304 177.300 -0.017 0.000 1.228 19 P CA -0.266 62.819 63.100 -0.024 0.000 0.786 19 P CB 0.805 32.494 31.700 -0.018 0.000 0.927 20 A N 2.747 125.560 122.820 -0.013 0.000 2.425 20 A HA 0.356 4.675 4.320 -0.001 0.000 0.249 20 A C -0.007 177.581 177.584 0.006 0.000 1.084 20 A CA -0.239 51.798 52.037 -0.000 0.000 0.781 20 A CB -0.153 18.848 19.000 0.002 0.000 1.019 20 A HN 0.378 nan 8.150 nan 0.000 0.490 21 V N 2.449 122.371 119.914 0.013 0.000 2.357 21 V HA 0.755 4.875 4.120 -0.001 0.000 0.284 21 V C 0.748 176.855 176.094 0.022 0.000 1.018 21 V CA 0.696 63.003 62.300 0.012 0.000 0.841 21 V CB 0.097 31.925 31.823 0.008 0.000 0.991 21 V HN 1.936 nan 8.190 nan 0.000 0.437 22 G N 4.003 112.815 108.800 0.020 0.000 2.316 22 G HA2 0.026 3.985 3.960 -0.001 0.000 0.349 22 G HA3 0.026 3.985 3.960 -0.001 0.000 0.349 22 G C 0.438 175.354 174.900 0.027 0.000 1.274 22 G CA 0.165 45.280 45.100 0.025 0.000 1.018 22 G HN 0.975 nan 8.290 nan 0.000 0.486 23 T N -2.226 112.348 114.554 0.033 0.000 3.067 23 T HA 0.360 4.709 4.350 -0.001 0.000 0.257 23 T C 1.323 176.052 174.700 0.048 0.000 1.105 23 T CA 1.384 63.504 62.100 0.032 0.000 1.104 23 T CB -0.219 68.665 68.868 0.027 0.000 0.925 23 T HN 2.248 nan 8.240 nan 0.000 0.498 24 S N 1.949 117.697 115.700 0.080 0.000 3.572 24 S HA -0.111 4.359 4.470 -0.001 0.000 0.394 24 S C -0.200 174.480 174.600 0.134 0.000 0.923 24 S CA 0.072 58.347 58.200 0.124 0.000 1.291 24 S CB -1.418 61.810 63.200 0.046 0.000 0.914 24 S HN 0.688 nan 8.310 nan 0.000 0.545 25 E N 1.564 121.864 120.200 0.167 0.000 2.413 25 E HA 0.071 4.420 4.350 -0.001 0.000 0.263 25 E C 1.520 178.236 176.600 0.193 0.000 1.015 25 E CA -0.366 56.112 56.400 0.130 0.000 0.916 25 E CB 0.355 30.105 29.700 0.083 0.000 0.947 25 E HN 0.349 nan 8.360 nan 0.000 0.440 26 R N 0.716 121.281 120.500 0.107 0.000 2.115 26 R HA 0.016 4.355 4.340 -0.001 0.000 0.230 26 R C 0.378 176.757 176.300 0.132 0.000 1.111 26 R CA 0.623 56.774 56.100 0.085 0.000 0.976 26 R CB 0.109 30.427 30.300 0.030 0.000 0.870 26 R HN 0.206 nan 8.270 nan 0.000 0.445 27 V N 1.879 121.859 119.914 0.111 0.000 2.569 27 V HA 0.355 4.474 4.120 -0.001 0.000 0.301 27 V C -0.349 175.768 176.094 0.039 0.000 1.044 27 V CA -0.670 61.679 62.300 0.082 0.000 0.874 27 V CB 2.363 34.198 31.823 0.019 0.000 1.002 27 V HN -0.004 nan 8.190 nan 0.000 0.424 28 I N 3.430 123.998 120.570 -0.003 0.000 2.321 28 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 28 I C 0.568 176.641 176.117 -0.074 0.000 0.998 28 I CA -0.092 61.160 61.300 -0.081 0.000 1.227 28 I CB 1.772 39.642 38.000 -0.216 0.000 1.368 28 I HN 0.514 nan 8.210 nan 0.000 0.466 29 T N 7.542 122.063 114.554 -0.055 0.000 2.851 29 T HA 0.423 4.773 4.350 -0.001 0.000 0.298 29 T C -0.007 174.654 174.700 -0.065 0.000 0.977 29 T CA -0.149 61.925 62.100 -0.045 0.000 1.126 29 T CB 0.350 69.208 68.868 -0.017 0.000 0.916 29 T HN 0.268 nan 8.240 nan 0.000 0.529 30 L N 6.098 127.264 121.223 -0.096 0.000 2.325 30 L HA 0.458 4.798 4.340 -0.001 0.000 0.278 30 L C -1.796 175.104 176.870 0.050 0.000 1.023 30 L CA -2.430 52.342 54.840 -0.114 0.000 0.811 30 L CB 1.289 43.105 42.059 -0.405 0.000 1.249 30 L HN 0.408 nan 8.230 nan 0.000 0.431 31 P HA 0.012 nan 4.420 nan 0.000 0.269 31 P C -0.886 176.512 177.300 0.163 0.000 1.209 31 P CA -0.395 62.759 63.100 0.091 0.000 0.776 31 P CB 0.370 32.095 31.700 0.041 0.000 0.876 32 E N 4.256 124.501 120.200 0.076 0.000 2.414 32 E HA 0.139 4.488 4.350 -0.001 0.000 0.263 32 E C -1.986 174.504 176.600 -0.183 0.000 1.000 32 E CA -1.909 54.476 56.400 -0.026 0.000 0.914 32 E CB -0.521 29.153 29.700 -0.043 0.000 0.948 32 E HN 0.309 nan 8.360 nan 0.000 0.444 33 P HA 0.025 nan 4.420 nan 0.000 0.271 33 P C -0.787 176.209 177.300 -0.506 0.000 1.233 33 P CA 0.059 62.770 63.100 -0.648 0.000 0.764 33 P CB 0.759 31.666 31.700 -1.322 0.000 0.825 34 D N 1.034 121.206 120.400 -0.381 0.000 2.490 34 D HA 0.029 4.669 4.640 -0.001 0.000 0.246 34 D C 0.424 176.598 176.300 -0.210 0.000 1.196 34 D CA -0.012 53.834 54.000 -0.256 0.000 0.812 34 D CB -0.088 40.621 40.800 -0.151 0.000 1.191 34 D HN 0.128 nan 8.370 nan 0.000 0.531 35 R N 0.711 121.075 120.500 -0.226 0.000 2.389 35 R HA 0.351 4.690 4.340 -0.001 0.000 0.295 35 R C 0.640 176.879 176.300 -0.101 0.000 1.075 35 R CA 0.796 56.821 56.100 -0.125 0.000 1.005 35 R CB 0.941 31.201 30.300 -0.066 0.000 0.987 35 R HN 0.265 nan 8.270 nan 0.000 0.452 36 T N -2.435 112.095 114.554 -0.040 0.000 3.040 36 T HA 0.062 4.411 4.350 -0.001 0.000 0.266 36 T C 0.707 175.423 174.700 0.026 0.000 1.005 36 T CA -0.292 61.810 62.100 0.003 0.000 0.906 36 T CB 0.295 69.165 68.868 0.003 0.000 1.082 36 T HN 0.463 nan 8.240 nan 0.000 0.531 37 S N 0.063 115.775 115.700 0.020 0.000 2.745 37 S HA 0.896 5.365 4.470 -0.001 0.000 0.292 37 S C 0.467 175.088 174.600 0.036 0.000 1.133 37 S CA -0.193 58.023 58.200 0.025 0.000 0.998 37 S CB 1.302 64.510 63.200 0.014 0.000 1.087 37 S HN 1.436 nan 8.310 nan 0.000 0.551 44 T N 0.796 115.418 114.554 0.114 0.000 2.788 44 T HA 0.062 4.412 4.350 -0.001 0.000 0.268 44 T C 2.450 177.213 174.700 0.105 0.000 1.044 44 T CA 1.491 63.644 62.100 0.088 0.000 1.139 44 T CB -0.310 68.603 68.868 0.073 0.000 0.867 44 T HN 0.169 nan 8.240 nan 0.000 0.454 45 L N -1.239 120.053 121.223 0.116 0.000 2.046 45 L HA 0.019 4.358 4.340 -0.001 0.000 0.208 45 L C 2.689 179.664 176.870 0.174 0.000 1.077 45 L CA 1.434 56.338 54.840 0.107 0.000 0.747 45 L CB -0.609 41.494 42.059 0.074 0.000 0.896 45 L HN 0.381 nan 8.230 nan 0.000 0.432 46 W N 0.722 122.018 121.300 -0.007 0.000 2.363 46 W HA -0.151 4.508 4.660 -0.001 0.000 0.296 46 W C 1.868 178.382 176.519 -0.008 0.000 1.212 46 W CA 1.191 58.531 57.345 -0.008 0.000 1.260 46 W CB -0.164 29.292 29.460 -0.005 0.000 1.131 46 W HN 0.025 nan 8.180 nan 0.000 0.530 47 L N 1.035 122.310 121.223 0.087 0.000 2.607 47 L HA 0.182 4.522 4.340 -0.001 0.000 0.228 47 L C 1.289 178.162 176.870 0.005 0.000 1.123 47 L CA -0.223 54.590 54.840 -0.046 0.000 0.890 47 L CB -0.625 41.386 42.059 -0.078 0.000 1.103 47 L HN -0.419 nan 8.230 nan 0.000 0.468 48 R N 3.496 124.016 120.500 0.034 0.000 2.449 48 R HA 0.177 4.516 4.340 -0.001 0.000 0.296 48 R C -0.444 175.835 176.300 -0.034 0.000 1.047 48 R CA 0.571 56.676 56.100 0.008 0.000 1.018 48 R CB 0.236 30.521 30.300 -0.025 0.000 0.962 48 R HN 0.383 nan 8.270 nan 0.000 0.428 49 K N 0.594 120.988 120.400 -0.010 0.000 2.658 49 K HA 0.317 4.636 4.320 -0.001 0.000 0.293 49 K C -1.348 175.342 176.600 0.149 0.000 1.026 49 K CA -0.876 55.411 56.287 0.001 0.000 0.871 49 K CB 0.608 33.116 32.500 0.014 0.000 1.524 49 K HN 0.262 nan 8.250 nan 0.000 0.400 50 S N 0.536 116.329 115.700 0.156 0.000 2.508 50 S HA 0.510 4.980 4.470 -0.001 0.000 0.284 50 S C -0.921 173.761 174.600 0.137 0.000 1.192 50 S CA -0.510 57.853 58.200 0.273 0.000 1.070 50 S CB 1.489 64.843 63.200 0.257 0.000 1.004 50 S HN 0.491 nan 8.310 nan 0.000 0.493 51 T N 2.667 117.292 114.554 0.118 0.000 2.841 51 T HA 0.448 4.797 4.350 -0.001 0.000 0.283 51 T C 0.653 175.253 174.700 -0.167 0.000 1.000 51 T CA -0.808 61.237 62.100 -0.091 0.000 0.977 51 T CB 1.512 70.275 68.868 -0.175 0.000 0.979 51 T HN 0.496 nan 8.240 nan 0.000 0.446 52 R N 0.523 120.846 120.500 -0.296 0.000 2.509 52 R HA 0.231 4.571 4.340 -0.001 0.000 0.297 52 R C -0.067 176.059 176.300 -0.290 0.000 0.951 52 R CA -0.034 55.972 56.100 -0.157 0.000 1.103 52 R CB 1.125 31.438 30.300 0.023 0.000 1.283 52 R HN 0.556 nan 8.270 nan 0.000 0.534 53 E N 0.578 120.413 120.200 -0.609 0.000 2.224 53 E HA 0.373 4.723 4.350 -0.001 0.000 0.265 53 E C -1.387 174.863 176.600 -0.584 0.000 0.878 53 E CA -0.417 55.772 56.400 -0.351 0.000 0.759 53 E CB 1.704 31.304 29.700 -0.167 0.000 1.164 53 E HN -0.139 nan 8.360 nan 0.000 0.414 54 F N 0.682 120.645 119.950 0.021 0.000 2.603 54 F HA 0.256 4.782 4.527 -0.001 0.000 0.317 54 F C 0.220 176.028 175.800 0.013 0.000 1.066 54 F CA -1.056 56.955 58.000 0.017 0.000 0.941 54 F CB 1.525 40.535 39.000 0.018 0.000 1.291 54 F HN 0.328 nan 8.300 nan 0.000 0.472 55 D N 0.299 120.829 120.400 0.217 0.000 2.283 55 D HA 0.186 4.825 4.640 -0.001 0.000 0.248 55 D C 0.339 176.713 176.300 0.124 0.000 1.072 55 D CA -0.171 53.905 54.000 0.126 0.000 0.929 55 D CB 1.082 41.933 40.800 0.085 0.000 1.182 55 D HN 0.337 nan 8.370 nan 0.000 0.433 56 Q N 0.612 120.457 119.800 0.076 0.000 2.403 56 Q HA -0.009 4.331 4.340 -0.001 0.000 0.203 56 Q C 0.030 176.047 176.000 0.029 0.000 0.932 56 Q CA 0.111 55.942 55.803 0.046 0.000 0.945 56 Q CB -0.178 28.581 28.738 0.035 0.000 1.045 56 Q HN 0.469 nan 8.270 nan 0.000 0.511 57 Q N 2.229 122.049 119.800 0.034 0.000 2.300 57 Q HA 0.101 4.440 4.340 -0.001 0.000 0.280 57 Q C -2.379 173.631 176.000 0.017 0.000 1.033 57 Q CA -1.222 54.596 55.803 0.024 0.000 0.903 57 Q CB 0.292 29.047 28.738 0.028 0.000 1.195 57 Q HN 0.153 nan 8.270 nan 0.000 0.386 58 P HA 0.205 nan 4.420 nan 0.000 0.272 58 P C -0.810 176.493 177.300 0.005 0.000 1.223 58 P CA -0.551 62.548 63.100 -0.002 0.000 0.784 58 P CB 0.409 32.104 31.700 -0.008 0.000 0.923 59 L N 4.426 125.649 121.223 0.001 0.000 2.455 59 L HA 0.235 4.574 4.340 -0.001 0.000 0.272 59 L C -1.754 175.119 176.870 0.005 0.000 1.174 59 L CA -0.859 53.990 54.840 0.014 0.000 0.869 59 L CB -1.167 40.901 42.059 0.015 0.000 1.130 59 L HN 0.346 nan 8.230 nan 0.000 0.474 60 P HA -0.014 nan 4.420 nan 0.000 0.269 60 P C 0.773 178.073 177.300 0.000 0.000 1.217 60 P CA -0.533 62.572 63.100 0.008 0.000 0.783 60 P CB 0.516 32.227 31.700 0.019 0.000 0.898 61 L N 2.634 123.850 121.223 -0.012 0.000 2.013 61 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 61 L C 2.162 179.026 176.870 -0.010 0.000 1.073 61 L CA 2.042 56.867 54.840 -0.025 0.000 0.753 61 L CB -0.927 41.116 42.059 -0.028 0.000 0.890 61 L HN 0.372 nan 8.230 nan 0.000 0.432 62 K N -1.190 119.216 120.400 0.009 0.000 2.097 62 K HA -0.259 4.060 4.320 -0.001 0.000 0.206 62 K C 2.252 178.878 176.600 0.042 0.000 1.049 62 K CA 1.855 58.157 56.287 0.025 0.000 0.933 62 K CB -0.144 32.373 32.500 0.029 0.000 0.717 62 K HN 0.544 nan 8.250 nan 0.000 0.442 63 Q N 0.235 120.072 119.800 0.061 0.000 2.083 63 Q HA -0.136 4.204 4.340 -0.001 0.000 0.198 63 Q C 2.113 178.131 176.000 0.031 0.000 0.969 63 Q CA 1.002 56.876 55.803 0.119 0.000 0.838 63 Q CB -0.018 28.805 28.738 0.141 0.000 0.900 63 Q HN 0.275 nan 8.270 nan 0.000 0.436 64 L N 0.171 121.389 121.223 -0.010 0.000 2.046 64 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 64 L C 2.343 179.150 176.870 -0.105 0.000 1.077 64 L CA 2.278 57.078 54.840 -0.066 0.000 0.747 64 L CB -0.967 41.046 42.059 -0.078 0.000 0.896 64 L HN 0.193 nan 8.230 nan 0.000 0.432 65 S N -0.839 114.827 115.700 -0.057 0.000 2.359 65 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 65 S C 1.909 176.538 174.600 0.048 0.000 1.035 65 S CA 1.672 59.882 58.200 0.016 0.000 1.018 65 S CB -0.367 62.892 63.200 0.098 0.000 0.876 65 S HN 0.640 nan 8.310 nan 0.000 0.448 66 E N 0.274 120.436 120.200 -0.063 0.000 2.077 66 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 66 E C 2.117 178.417 176.600 -0.500 0.000 0.989 66 E CA 1.365 57.644 56.400 -0.201 0.000 0.800 66 E CB -0.335 29.246 29.700 -0.199 0.000 0.746 66 E HN 0.452 nan 8.360 nan 0.000 0.452 67 L N 1.096 121.917 121.223 -0.670 0.000 2.012 67 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 67 L C 2.077 178.762 176.870 -0.308 0.000 1.073 67 L CA 1.644 56.148 54.840 -0.559 0.000 0.748 67 L CB -0.384 41.527 42.059 -0.247 0.000 0.891 67 L HN 0.105 nan 8.230 nan 0.000 0.431 68 L N -2.029 119.008 121.223 -0.311 0.000 2.046 68 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 68 L C 2.406 179.008 176.870 -0.448 0.000 1.077 68 L CA 1.715 56.239 54.840 -0.526 0.000 0.747 68 L CB -0.791 40.742 42.059 -0.877 0.000 0.896 68 L HN 0.536 nan 8.230 nan 0.000 0.432 69 W N 0.807 121.927 121.300 -0.299 0.000 2.358 69 W HA -0.206 4.453 4.660 -0.000 0.000 0.303 69 W C 2.501 178.962 176.519 -0.097 0.000 1.208 69 W CA 1.717 58.999 57.345 -0.104 0.000 1.274 69 W CB -0.129 29.284 29.460 -0.079 0.000 1.138 69 W HN 0.102 nan 8.180 nan 0.000 0.515 70 A N 0.805 123.560 122.820 -0.108 0.000 1.877 70 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 70 A C 2.109 179.551 177.584 -0.235 0.000 1.186 70 A CA 2.741 54.645 52.037 -0.221 0.000 0.620 70 A CB -1.562 17.432 19.000 -0.011 0.000 0.822 70 A HN 0.425 nan 8.150 nan 0.000 0.443 71 A N -1.143 121.592 122.820 -0.143 0.000 1.873 71 A HA 0.318 4.637 4.320 -0.001 0.000 0.215 71 A C 2.092 179.651 177.584 -0.043 0.000 1.186 71 A CA 2.210 54.228 52.037 -0.031 0.000 0.616 71 A CB -0.497 18.540 19.000 0.063 0.000 0.823 71 A HN 1.320 nan 8.150 nan 0.000 0.442 72 A N -1.605 121.157 122.820 -0.097 0.000 2.600 72 A HA 0.542 4.862 4.320 -0.001 0.000 0.252 72 A C 1.143 178.781 177.584 0.091 0.000 1.200 72 A CA 0.672 52.732 52.037 0.038 0.000 0.981 72 A CB -0.461 18.652 19.000 0.190 0.000 1.207 72 A HN 0.817 nan 8.150 nan 0.000 0.577 73 G N -0.411 108.316 108.800 -0.121 0.000 2.634 73 G HA2 0.439 4.398 3.960 -0.001 0.000 0.255 73 G HA3 0.439 4.398 3.960 -0.001 0.000 0.255 73 G C -0.229 174.581 174.900 -0.149 0.000 1.205 73 G CA -0.152 44.902 45.100 -0.077 0.000 0.884 73 G HN 0.261 nan 8.290 nan 0.000 0.549 74 V N 1.905 121.866 119.914 0.078 0.000 2.432 74 V HA 0.085 4.205 4.120 -0.001 0.000 0.271 74 V C 0.760 176.992 176.094 0.230 0.000 1.046 74 V CA -0.325 62.029 62.300 0.089 0.000 0.945 74 V CB 1.091 32.968 31.823 0.089 0.000 0.992 74 V HN 0.890 nan 8.190 nan 0.000 0.471 75 N N 4.484 123.256 118.700 0.122 0.000 2.254 75 N HA 0.058 4.797 4.740 -0.001 0.000 0.190 75 N C 0.453 176.049 175.510 0.143 0.000 1.107 75 N CA -0.031 53.157 53.050 0.230 0.000 0.869 75 N CB 0.392 38.960 38.487 0.136 0.000 0.983 75 N HN 0.588 nan 8.380 nan 0.000 0.487 76 R N 0.058 120.607 120.500 0.082 0.000 2.467 76 R HA 0.379 4.718 4.340 -0.001 0.000 0.299 76 R C 0.128 176.450 176.300 0.037 0.000 1.120 76 R CA -0.243 55.888 56.100 0.051 0.000 0.940 76 R CB 1.341 31.660 30.300 0.031 0.000 1.161 76 R HN -0.046 nan 8.270 nan 0.000 0.506 77 S N 1.391 117.112 115.700 0.035 0.000 2.359 77 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 77 S C 1.466 176.071 174.600 0.007 0.000 1.039 77 S CA 1.737 59.948 58.200 0.019 0.000 1.042 77 S CB -0.274 62.935 63.200 0.014 0.000 0.915 77 S HN 0.532 nan 8.310 nan 0.000 0.439 78 L N 1.204 122.432 121.223 0.009 0.000 2.456 78 L HA 0.618 4.958 4.340 -0.001 0.000 0.277 78 L C 1.493 178.366 176.870 0.005 0.000 1.124 78 L CA 0.284 55.127 54.840 0.005 0.000 0.880 78 L CB -1.493 40.570 42.059 0.006 0.000 1.192 78 L HN 0.599 nan 8.230 nan 0.000 0.463 79 G N 1.642 110.442 108.800 0.001 0.000 2.232 79 G HA2 0.148 4.107 3.960 -0.001 0.000 0.226 79 G HA3 0.148 4.107 3.960 -0.001 0.000 0.226 79 G C 1.707 176.606 174.900 -0.003 0.000 0.996 79 G CA 0.833 45.933 45.100 0.001 0.000 0.626 79 G HN 2.896 nan 8.290 nan 0.000 0.509 80 G N -0.009 108.789 108.800 -0.004 0.000 2.198 80 G HA2 0.219 4.179 3.960 -0.001 0.000 0.260 80 G HA3 0.219 4.179 3.960 -0.001 0.000 0.260 80 G C 1.301 176.198 174.900 -0.004 0.000 1.025 80 G CA 0.970 46.065 45.100 -0.008 0.000 0.769 80 G HN 2.118 nan 8.290 nan 0.000 0.507 81 G N -0.468 108.332 108.800 -0.000 0.000 2.432 81 G HA2 0.467 4.427 3.960 -0.001 0.000 0.239 81 G HA3 0.467 4.427 3.960 -0.001 0.000 0.239 81 G C 0.458 175.347 174.900 -0.018 0.000 1.291 81 G CA -0.307 44.788 45.100 -0.008 0.000 0.863 81 G HN 0.439 nan 8.290 nan 0.000 0.560 82 R N 0.661 121.137 120.500 -0.041 0.000 2.758 82 R HA 0.353 4.693 4.340 -0.001 0.000 0.265 82 R C 1.729 177.952 176.300 -0.128 0.000 1.016 82 R CA -0.161 55.891 56.100 -0.080 0.000 1.040 82 R CB 0.410 30.672 30.300 -0.062 0.000 1.152 82 R HN 0.669 nan 8.270 nan 0.000 0.503 83 T N -1.985 112.423 114.554 -0.242 0.000 2.881 83 T HA 0.019 4.368 4.350 -0.001 0.000 0.270 83 T C 0.925 175.519 174.700 -0.176 0.000 1.068 83 T CA 0.846 62.766 62.100 -0.302 0.000 1.131 83 T CB 0.071 68.586 68.868 -0.589 0.000 0.871 83 T HN 0.586 nan 8.240 nan 0.000 0.479 84 A N 2.349 125.091 122.820 -0.130 0.000 2.356 84 A HA 0.750 5.070 4.320 -0.001 0.000 0.323 84 A C -2.485 175.055 177.584 -0.074 0.000 1.119 84 A CA -2.149 49.836 52.037 -0.086 0.000 0.790 84 A CB 1.002 19.963 19.000 -0.065 0.000 1.273 84 A HN 0.263 nan 8.150 nan 0.000 0.452 85 P HA 0.401 nan 4.420 nan 0.000 0.274 85 P C -0.503 176.746 177.300 -0.085 0.000 1.246 85 P CA -0.055 62.993 63.100 -0.087 0.000 0.795 85 P CB 1.177 32.813 31.700 -0.107 0.000 1.006 86 S N -0.494 115.151 115.700 -0.093 0.000 2.533 86 S HA 0.526 4.995 4.470 -0.001 0.000 0.271 86 S C -3.073 171.457 174.600 -0.117 0.000 1.143 86 S CA -1.494 56.659 58.200 -0.077 0.000 0.891 86 S CB 1.308 64.497 63.200 -0.019 0.000 1.105 86 S HN 0.321 nan 8.310 nan 0.000 0.468 87 P HA 0.103 nan 4.420 nan 0.000 0.263 87 P C -0.572 176.731 177.300 0.005 0.000 1.195 87 P CA 0.679 63.650 63.100 -0.215 0.000 0.762 87 P CB -0.492 31.214 31.700 0.010 0.000 0.799 88 Y N 1.850 122.136 120.300 -0.023 0.000 4.604 88 Y HA -0.242 4.308 4.550 -0.001 0.000 0.230 88 Y C 1.624 177.519 175.900 -0.008 0.000 1.066 88 Y CA 1.331 59.431 58.100 0.001 0.000 1.990 88 Y CB -2.679 35.800 38.460 0.030 0.000 1.619 88 Y HN 0.760 nan 8.280 nan 0.000 0.649 89 G N -0.288 108.546 108.800 0.057 0.000 2.168 89 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 89 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 89 G C -0.053 174.878 174.900 0.052 0.000 0.997 89 G CA 0.484 45.605 45.100 0.035 0.000 0.708 89 G HN 0.555 nan 8.290 nan 0.000 0.520 90 E N 0.581 120.832 120.200 0.085 0.000 2.183 90 E HA 0.458 4.808 4.350 -0.001 0.000 0.271 90 E C 0.020 176.656 176.600 0.061 0.000 0.919 90 E CA -0.508 55.935 56.400 0.073 0.000 0.781 90 E CB 0.973 30.729 29.700 0.094 0.000 1.140 90 E HN 0.161 nan 8.360 nan 0.000 0.402 91 T N 1.493 116.073 114.554 0.043 0.000 2.765 91 T HA 0.018 4.368 4.350 -0.001 0.000 0.284 91 T C 1.204 175.937 174.700 0.054 0.000 0.946 91 T CA -0.219 61.906 62.100 0.043 0.000 1.185 91 T CB 0.138 69.025 68.868 0.032 0.000 0.887 91 T HN 0.407 nan 8.240 nan 0.000 0.532 92 V N 0.661 120.612 119.914 0.061 0.000 3.644 92 V HA 0.383 4.502 4.120 -0.001 0.000 0.267 92 V C 0.428 176.564 176.094 0.070 0.000 1.277 92 V CA 0.081 62.415 62.300 0.057 0.000 1.096 92 V CB -0.117 31.739 31.823 0.055 0.000 0.828 92 V HN 0.621 nan 8.190 nan 0.000 0.446 93 I N 2.132 122.759 120.570 0.095 0.000 2.404 93 I HA 0.607 4.777 4.170 -0.001 0.000 0.293 93 I C -1.042 175.156 176.117 0.135 0.000 0.992 93 I CA -0.297 61.089 61.300 0.143 0.000 1.149 93 I CB 1.493 39.606 38.000 0.188 0.000 1.315 93 I HN 0.187 nan 8.210 nan 0.000 0.446 94 D N 5.568 126.060 120.400 0.154 0.000 2.217 94 D HA 0.383 5.023 4.640 -0.001 0.000 0.243 94 D C -0.382 175.969 176.300 0.084 0.000 1.054 94 D CA -0.258 53.793 54.000 0.085 0.000 0.838 94 D CB 2.911 43.774 40.800 0.104 0.000 1.162 94 D HN 0.052 nan 8.370 nan 0.000 0.472 95 V N 3.111 123.001 119.914 -0.041 0.000 2.394 95 V HA 0.271 4.390 4.120 -0.001 0.000 0.282 95 V C -0.610 175.360 176.094 -0.208 0.000 1.031 95 V CA -0.555 61.670 62.300 -0.125 0.000 0.881 95 V CB 0.313 32.046 31.823 -0.150 0.000 0.982 95 V HN 0.383 nan 8.190 nan 0.000 0.451 96 Y N 2.788 123.014 120.300 -0.122 0.000 2.487 96 Y HA 0.701 5.251 4.550 -0.001 0.000 0.337 96 Y C 0.049 175.895 175.900 -0.091 0.000 1.076 96 Y CA -0.930 57.140 58.100 -0.049 0.000 1.115 96 Y CB 2.170 40.612 38.460 -0.030 0.000 1.235 96 Y HN 0.340 nan 8.280 nan 0.000 0.468 97 V N 2.073 122.071 119.914 0.139 0.000 2.443 97 V HA 0.646 4.766 4.120 -0.001 0.000 0.293 97 V C -0.457 175.710 176.094 0.122 0.000 1.021 97 V CA -1.158 61.180 62.300 0.064 0.000 0.848 97 V CB 1.235 33.073 31.823 0.025 0.000 0.998 97 V HN 0.864 nan 8.190 nan 0.000 0.424 98 A N 6.800 129.656 122.820 0.060 0.000 2.279 98 A HA 0.811 5.131 4.320 -0.001 0.000 0.306 98 A C -0.525 177.083 177.584 0.040 0.000 1.300 98 A CA -0.150 51.920 52.037 0.055 0.000 0.925 98 A CB 0.041 19.049 19.000 0.014 0.000 1.152 98 A HN 0.806 nan 8.150 nan 0.000 0.544 99 L N 3.313 124.586 121.223 0.084 0.000 2.303 99 L HA 0.434 4.773 4.340 -0.001 0.000 0.266 99 L C -1.559 175.342 176.870 0.052 0.000 1.011 99 L CA -2.280 52.594 54.840 0.057 0.000 0.818 99 L CB 2.106 44.210 42.059 0.075 0.000 1.326 99 L HN 0.362 nan 8.230 nan 0.000 0.435 100 P HA -0.176 nan 4.420 nan 0.000 0.216 100 P C 1.024 178.349 177.300 0.042 0.000 1.150 100 P CA 1.363 64.476 63.100 0.021 0.000 0.843 100 P CB 0.192 31.898 31.700 0.011 0.000 0.787 101 A N -1.459 121.407 122.820 0.077 0.000 2.119 101 A HA 0.409 4.729 4.320 -0.001 0.000 0.217 101 A C 1.156 178.829 177.584 0.148 0.000 1.153 101 A CA 1.311 53.415 52.037 0.113 0.000 0.692 101 A CB -0.764 18.316 19.000 0.133 0.000 0.799 101 A HN 0.357 nan 8.150 nan 0.000 0.458 102 G N -2.225 106.669 108.800 0.156 0.000 2.361 102 G HA2 0.384 4.343 3.960 -0.001 0.000 0.305 102 G HA3 0.384 4.343 3.960 -0.001 0.000 0.305 102 G C -1.451 173.490 174.900 0.069 0.000 1.367 102 G CA -0.429 44.692 45.100 0.035 0.000 0.951 102 G HN 0.756 nan 8.290 nan 0.000 0.615 103 L N 0.577 121.752 121.223 -0.080 0.000 2.265 103 L HA 0.820 5.160 4.340 -0.001 0.000 0.288 103 L C -1.061 175.742 176.870 -0.112 0.000 1.058 103 L CA -0.800 54.045 54.840 0.009 0.000 0.809 103 L CB 0.228 42.287 42.059 0.001 0.000 1.179 103 L HN 0.518 nan 8.230 nan 0.000 0.429 104 Y N 3.981 124.345 120.300 0.107 0.000 2.485 104 Y HA 0.576 5.125 4.550 -0.001 0.000 0.345 104 Y C -0.011 175.925 175.900 0.060 0.000 0.998 104 Y CA -0.678 57.469 58.100 0.078 0.000 1.059 104 Y CB 1.554 40.029 38.460 0.025 0.000 1.234 104 Y HN 0.500 nan 8.280 nan 0.000 0.461 105 R N 2.046 122.583 120.500 0.062 0.000 2.346 105 R HA 0.279 4.619 4.340 -0.001 0.000 0.311 105 R C -1.608 174.630 176.300 -0.104 0.000 0.983 105 R CA -0.695 55.199 56.100 -0.343 0.000 0.880 105 R CB 0.628 30.634 30.300 -0.490 0.000 1.100 105 R HN 0.763 nan 8.270 nan 0.000 0.453 106 Y N 3.791 123.947 120.300 -0.241 0.000 2.359 106 Y HA 0.126 4.675 4.550 -0.001 0.000 0.334 106 Y C -0.604 175.233 175.900 -0.105 0.000 1.058 106 Y CA -0.380 57.640 58.100 -0.133 0.000 1.244 106 Y CB 0.877 39.268 38.460 -0.115 0.000 1.187 106 Y HN 0.536 nan 8.280 nan 0.000 0.510 107 D N 8.608 128.634 120.400 -0.624 0.000 2.373 107 D HA 0.256 4.896 4.640 -0.001 0.000 0.227 107 D C -2.227 173.581 176.300 -0.820 0.000 1.091 107 D CA -2.214 51.491 54.000 -0.492 0.000 0.840 107 D CB 2.145 42.837 40.800 -0.181 0.000 1.060 107 D HN 0.361 nan 8.370 nan 0.000 0.502 108 P HA -0.092 nan 4.420 nan 0.000 0.217 108 P C 1.654 178.853 177.300 -0.168 0.000 1.151 108 P CA 0.350 63.218 63.100 -0.388 0.000 0.828 108 P CB 0.525 32.180 31.700 -0.074 0.000 0.788 109 V N -0.298 119.498 119.914 -0.197 0.000 2.343 109 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 109 V C 1.999 177.902 176.094 -0.317 0.000 1.051 109 V CA 1.864 64.007 62.300 -0.261 0.000 1.036 109 V CB -1.307 30.286 31.823 -0.383 0.000 0.654 109 V HN 0.294 nan 8.190 nan 0.000 0.451 110 H N -1.679 117.356 119.070 -0.059 0.000 2.551 110 H HA 0.145 4.701 4.556 -0.001 0.000 0.271 110 H C 0.839 176.186 175.328 0.031 0.000 0.984 110 H CA 0.418 56.454 56.048 -0.019 0.000 1.164 110 H CB -0.208 29.527 29.762 -0.045 0.000 1.437 110 H HN 0.619 nan 8.280 nan 0.000 0.550 111 H N 0.530 119.566 119.070 -0.057 0.000 2.591 111 H HA -0.182 4.373 4.556 -0.001 0.000 0.325 111 H C -0.403 174.971 175.328 0.077 0.000 1.096 111 H CA 0.101 56.163 56.048 0.022 0.000 1.108 111 H CB -1.645 28.205 29.762 0.145 0.000 1.590 111 H HN 0.571 nan 8.280 nan 0.000 0.399 112 C N 0.184 119.382 119.300 -0.169 0.000 3.332 112 C HA 0.765 5.224 4.460 -0.001 0.000 0.329 112 C C -0.469 174.491 174.990 -0.050 0.000 1.434 112 C CA -1.424 57.532 59.018 -0.104 0.000 1.314 112 C CB 1.351 29.062 27.740 -0.048 0.000 1.664 112 C HN 0.457 nan 8.230 nan 0.000 0.457 113 L N 1.546 122.762 121.223 -0.012 0.000 2.313 113 L HA 0.590 4.929 4.340 -0.001 0.000 0.283 113 L C -0.210 176.766 176.870 0.176 0.000 1.013 113 L CA -0.066 54.816 54.840 0.071 0.000 0.816 113 L CB 1.552 43.570 42.059 -0.069 0.000 1.236 113 L HN 0.765 nan 8.230 nan 0.000 0.419 114 E N 3.209 123.528 120.200 0.197 0.000 2.145 114 E HA 0.281 4.630 4.350 -0.001 0.000 0.270 114 E C -0.912 175.753 176.600 0.109 0.000 0.906 114 E CA -1.050 55.435 56.400 0.142 0.000 0.761 114 E CB 2.727 32.445 29.700 0.029 0.000 1.116 114 E HN 0.291 nan 8.360 nan 0.000 0.408 115 L N 3.630 124.835 121.223 -0.030 0.000 2.559 115 L HA -0.050 4.290 4.340 -0.001 0.000 0.274 115 L C 0.919 177.664 176.870 -0.208 0.000 1.205 115 L CA 0.825 55.394 54.840 -0.452 0.000 0.907 115 L CB 0.455 42.291 42.059 -0.372 0.000 1.153 115 L HN 0.429 nan 8.230 nan 0.000 0.490 116 K N 4.037 124.320 120.400 -0.194 0.000 2.240 116 K HA 0.245 4.565 4.320 -0.001 0.000 0.202 116 K C 0.102 176.656 176.600 -0.075 0.000 1.053 116 K CA 0.601 56.870 56.287 -0.032 0.000 0.973 116 K CB 0.269 32.859 32.500 0.150 0.000 0.924 116 K HN 0.660 nan 8.250 nan 0.000 0.477 117 R N -0.742 119.682 120.500 -0.127 0.000 2.584 117 R HA 0.540 4.879 4.340 -0.001 0.000 0.276 117 R C -1.592 174.632 176.300 -0.127 0.000 1.046 117 R CA -0.201 55.839 56.100 -0.100 0.000 0.906 117 R CB 1.800 32.065 30.300 -0.059 0.000 1.215 117 R HN 0.086 nan 8.270 nan 0.000 0.449 118 A N 2.964 125.726 122.820 -0.097 0.000 3.077 118 A HA 0.587 4.906 4.320 -0.001 0.000 0.255 118 A C -0.447 177.108 177.584 -0.049 0.000 1.728 118 A CA 0.492 52.483 52.037 -0.077 0.000 1.383 118 A CB -0.549 18.419 19.000 -0.054 0.000 1.097 118 A HN 0.722 nan 8.150 nan 0.000 0.634 119 A N 0.355 123.145 122.820 -0.049 0.000 2.594 119 A HA 0.593 4.913 4.320 -0.001 0.000 0.295 119 A C -1.315 176.249 177.584 -0.032 0.000 1.071 119 A CA -0.606 51.407 52.037 -0.040 0.000 0.685 119 A CB 0.975 19.946 19.000 -0.047 0.000 1.285 119 A HN 0.309 nan 8.150 nan 0.000 0.405 120 D N 1.718 122.099 120.400 -0.032 0.000 2.365 120 D HA 0.390 5.030 4.640 -0.001 0.000 0.237 120 D C 0.148 176.418 176.300 -0.051 0.000 1.190 120 D CA -0.020 53.964 54.000 -0.027 0.000 0.867 120 D CB 0.350 41.136 40.800 -0.023 0.000 1.050 120 D HN 0.371 nan 8.370 nan 0.000 0.491 121 L N 3.395 124.592 121.223 -0.043 0.000 2.818 121 L HA 0.274 4.613 4.340 -0.001 0.000 0.243 121 L C 0.965 177.811 176.870 -0.041 0.000 1.185 121 L CA -0.351 54.455 54.840 -0.057 0.000 0.988 121 L CB -0.040 41.995 42.059 -0.040 0.000 1.292 121 L HN 0.090 nan 8.230 nan 0.000 0.519 122 R N 0.465 120.943 120.500 -0.037 0.000 2.537 122 R HA 0.235 4.574 4.340 -0.001 0.000 0.280 122 R C 0.673 176.951 176.300 -0.036 0.000 1.058 122 R CA 0.061 56.138 56.100 -0.037 0.000 1.057 122 R CB 0.615 30.888 30.300 -0.045 0.000 0.973 122 R HN 0.125 nan 8.270 nan 0.000 0.438 126 G N 0.927 109.776 108.800 0.083 0.000 2.179 126 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.260 126 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.260 126 G C -0.206 174.563 174.900 -0.218 0.000 0.977 126 G CA 0.430 45.505 45.100 -0.042 0.000 0.641 126 G HN 0.805 nan 8.290 nan 0.000 0.533 127 Y N -0.877 119.428 120.300 0.009 0.000 2.499 127 Y HA 0.656 5.206 4.550 -0.001 0.000 0.347 127 Y C 0.258 176.049 175.900 -0.183 0.000 0.987 127 Y CA -1.103 56.980 58.100 -0.028 0.000 1.044 127 Y CB 1.962 40.464 38.460 0.070 0.000 1.245 127 Y HN 0.029 nan 8.280 nan 0.000 0.461 128 Q N 2.805 122.535 119.800 -0.117 0.000 2.503 128 Q HA 0.185 4.524 4.340 -0.001 0.000 0.227 128 Q C -0.620 174.939 176.000 -0.735 0.000 1.109 128 Q CA -0.274 55.278 55.803 -0.418 0.000 0.922 128 Q CB 0.076 28.556 28.738 -0.429 0.000 1.249 128 Q HN 0.652 nan 8.270 nan 0.000 0.530 129 D N 2.610 122.545 120.400 -0.775 0.000 2.402 129 D HA 0.013 4.653 4.640 -0.001 0.000 0.216 129 D C -0.518 175.530 176.300 -0.420 0.000 1.128 129 D CA -0.516 52.857 54.000 -1.046 0.000 0.833 129 D CB -0.392 39.650 40.800 -1.264 0.000 0.971 129 D HN 0.467 nan 8.370 nan 0.000 0.503 130 F N -0.845 119.014 119.950 -0.151 0.000 3.074 130 F HA -0.219 4.308 4.527 -0.001 0.000 0.289 130 F C -0.296 175.489 175.800 -0.025 0.000 0.863 130 F CA 0.079 58.045 58.000 -0.057 0.000 1.121 130 F CB -2.231 36.753 39.000 -0.026 0.000 1.169 130 F HN -0.074 nan 8.300 nan 0.000 0.570 131 V N 0.250 120.194 119.914 0.049 0.000 2.407 131 V HA 0.712 4.832 4.120 -0.001 0.000 0.278 131 V C 1.117 177.293 176.094 0.137 0.000 1.037 131 V CA -0.267 62.105 62.300 0.120 0.000 0.900 131 V CB 1.132 33.019 31.823 0.106 0.000 0.983 131 V HN 0.422 nan 8.190 nan 0.000 0.459 135 P HA 0.129 nan 4.420 nan 0.000 0.220 135 P C 0.115 177.356 177.300 -0.098 0.000 1.148 135 P CA 1.644 64.688 63.100 -0.094 0.000 0.803 135 P CB -0.338 31.325 31.700 -0.062 0.000 0.782 136 L N -5.466 115.671 121.223 -0.144 0.000 2.622 136 L HA 0.723 5.063 4.340 -0.001 0.000 0.258 136 L C -1.728 175.061 176.870 -0.134 0.000 0.996 136 L CA -1.028 53.746 54.840 -0.109 0.000 0.858 136 L CB 1.243 43.254 42.059 -0.081 0.000 1.449 136 L HN -0.463 nan 8.230 nan 0.000 0.411 137 D N 1.434 121.782 120.400 -0.087 0.000 2.481 137 D HA 0.684 5.324 4.640 -0.001 0.000 0.244 137 D C -0.855 175.401 176.300 -0.074 0.000 1.057 137 D CA -0.002 53.953 54.000 -0.076 0.000 0.848 137 D CB 2.580 43.355 40.800 -0.043 0.000 1.388 137 D HN 0.636 nan 8.370 nan 0.000 0.475 138 L N 1.041 122.206 121.223 -0.097 0.000 2.325 138 L HA 0.547 4.887 4.340 -0.001 0.000 0.279 138 L C -0.353 176.383 176.870 -0.224 0.000 1.054 138 L CA -0.971 53.733 54.840 -0.226 0.000 0.804 138 L CB 1.498 43.344 42.059 -0.355 0.000 1.200 138 L HN -0.020 nan 8.230 nan 0.000 0.436 139 V N 2.879 122.649 119.914 -0.240 0.000 2.444 139 V HA 0.364 4.483 4.120 -0.001 0.000 0.294 139 V C -0.584 175.416 176.094 -0.158 0.000 1.022 139 V CA -0.459 61.792 62.300 -0.081 0.000 0.850 139 V CB 1.455 33.285 31.823 0.013 0.000 0.992 139 V HN 0.365 nan 8.190 nan 0.000 0.426 140 F N 3.829 123.850 119.950 0.118 0.000 2.371 140 F HA 0.522 5.049 4.527 -0.001 0.000 0.363 140 F C 0.239 176.117 175.800 0.130 0.000 1.122 140 F CA -0.641 57.433 58.000 0.123 0.000 1.129 140 F CB 1.433 40.482 39.000 0.081 0.000 1.173 140 F HN 0.176 nan 8.300 nan 0.000 0.489 141 V N 3.671 123.757 119.914 0.287 0.000 2.370 141 V HA 0.591 4.711 4.120 -0.001 0.000 0.283 141 V C 0.203 176.423 176.094 0.210 0.000 1.023 141 V CA -1.053 61.384 62.300 0.228 0.000 0.857 141 V CB 1.313 33.283 31.823 0.246 0.000 0.985 141 V HN 0.845 nan 8.190 nan 0.000 0.443 142 A N 4.334 127.264 122.820 0.185 0.000 2.396 142 A HA 0.324 4.643 4.320 -0.001 0.000 0.279 142 A C 0.408 178.100 177.584 0.180 0.000 1.165 142 A CA -0.141 51.986 52.037 0.149 0.000 0.824 142 A CB -0.215 18.883 19.000 0.163 0.000 1.100 142 A HN 0.744 nan 8.150 nan 0.000 0.516 143 N N 2.220 120.987 118.700 0.112 0.000 2.602 143 N HA 0.062 4.802 4.740 -0.001 0.000 0.238 143 N C 0.671 176.220 175.510 0.065 0.000 1.084 143 N CA -0.149 52.974 53.050 0.122 0.000 0.952 143 N CB 0.026 38.575 38.487 0.103 0.000 1.244 143 N HN 0.728 nan 8.380 nan 0.000 0.512 144 H N 1.643 120.744 119.070 0.052 0.000 2.521 144 H HA -0.053 4.502 4.556 -0.001 0.000 0.286 144 H C 1.571 176.918 175.328 0.032 0.000 1.034 144 H CA 0.964 57.036 56.048 0.039 0.000 1.278 144 H CB 0.464 30.241 29.762 0.026 0.000 1.386 144 H HN 0.603 nan 8.280 nan 0.000 0.567 145 G N 1.062 109.939 108.800 0.128 0.000 2.462 145 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.220 145 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.220 145 G C 1.156 176.085 174.900 0.049 0.000 1.121 145 G CA 0.115 45.261 45.100 0.077 0.000 0.758 145 G HN 0.244 nan 8.290 nan 0.000 0.559 152 P HA -0.217 nan 4.420 nan 0.000 0.216 152 P C 0.982 178.251 177.300 -0.050 0.000 1.157 152 P CA 1.486 64.571 63.100 -0.026 0.000 0.880 152 P CB 0.213 31.905 31.700 -0.012 0.000 0.791 153 K N -1.091 119.269 120.400 -0.067 0.000 2.360 153 K HA -0.075 4.245 4.320 -0.001 0.000 0.201 153 K C 1.613 178.128 176.600 -0.142 0.000 1.046 153 K CA 0.824 57.064 56.287 -0.080 0.000 0.940 153 K CB -0.360 32.101 32.500 -0.065 0.000 0.748 153 K HN 0.239 nan 8.250 nan 0.000 0.465 154 L N -0.720 120.354 121.223 -0.248 0.000 2.664 154 L HA 0.120 4.459 4.340 -0.001 0.000 0.233 154 L C 1.818 178.411 176.870 -0.461 0.000 1.113 154 L CA -0.038 54.498 54.840 -0.505 0.000 0.896 154 L CB 0.125 41.614 42.059 -0.949 0.000 1.163 154 L HN 0.006 nan 8.230 nan 0.000 0.497 155 R N 0.386 120.756 120.500 -0.217 0.000 2.081 155 R HA -0.205 4.135 4.340 -0.001 0.000 0.235 155 R C 1.991 178.269 176.300 -0.037 0.000 1.131 155 R CA 1.490 57.521 56.100 -0.114 0.000 0.960 155 R CB -0.067 30.201 30.300 -0.055 0.000 0.856 155 R HN 0.172 nan 8.270 nan 0.000 0.436 156 E N 0.057 120.261 120.200 0.008 0.000 2.047 156 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 156 E C 1.746 178.378 176.600 0.053 0.000 0.987 156 E CA 1.865 58.295 56.400 0.049 0.000 0.799 156 E CB -0.073 29.652 29.700 0.042 0.000 0.752 156 E HN 0.137 nan 8.360 nan 0.000 0.449 157 T N 0.398 114.979 114.554 0.044 0.000 2.684 157 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 157 T C 1.399 176.261 174.700 0.269 0.000 1.036 157 T CA 1.365 63.540 62.100 0.125 0.000 1.148 157 T CB -0.403 68.545 68.868 0.132 0.000 0.863 157 T HN 0.101 nan 8.240 nan 0.000 0.436 158 F N 2.085 122.026 119.950 -0.015 0.000 2.146 158 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 158 F C 2.940 178.726 175.800 -0.025 0.000 1.096 158 F CA 0.838 58.825 58.000 -0.023 0.000 1.275 158 F CB -1.401 37.592 39.000 -0.013 0.000 1.008 158 F HN 0.225 nan 8.300 nan 0.000 0.480 159 S N 0.214 116.014 115.700 0.167 0.000 2.368 159 S HA -0.094 4.376 4.470 -0.001 0.000 0.224 159 S C 2.275 176.913 174.600 0.063 0.000 1.029 159 S CA 0.839 59.088 58.200 0.082 0.000 0.988 159 S CB -1.032 62.185 63.200 0.029 0.000 0.838 159 S HN 0.218 nan 8.310 nan 0.000 0.462 160 A N 2.239 125.096 122.820 0.062 0.000 1.902 160 A HA 0.291 4.611 4.320 -0.001 0.000 0.217 160 A C 2.541 180.126 177.584 0.001 0.000 1.181 160 A CA 1.810 53.863 52.037 0.028 0.000 0.623 160 A CB -1.481 17.534 19.000 0.025 0.000 0.818 160 A HN 0.870 nan 8.150 nan 0.000 0.443 161 A N -0.247 122.585 122.820 0.020 0.000 1.930 161 A HA 0.208 4.527 4.320 -0.001 0.000 0.217 161 A C 2.485 180.040 177.584 -0.048 0.000 1.175 161 A CA 1.950 53.977 52.037 -0.017 0.000 0.627 161 A CB -0.935 18.053 19.000 -0.020 0.000 0.815 161 A HN 0.998 nan 8.150 nan 0.000 0.443 162 A N -0.024 122.775 122.820 -0.035 0.000 1.877 162 A HA 0.170 4.490 4.320 -0.001 0.000 0.216 162 A C 2.520 180.071 177.584 -0.055 0.000 1.186 162 A CA 2.082 54.096 52.037 -0.040 0.000 0.620 162 A CB -1.067 17.930 19.000 -0.005 0.000 0.822 162 A HN 1.041 nan 8.150 nan 0.000 0.443 163 A N -0.486 122.297 122.820 -0.061 0.000 1.902 163 A HA 0.114 4.433 4.320 -0.001 0.000 0.217 163 A C 2.414 179.777 177.584 -0.368 0.000 1.181 163 A CA 1.962 53.880 52.037 -0.198 0.000 0.623 163 A CB -1.405 17.525 19.000 -0.117 0.000 0.818 163 A HN 0.744 nan 8.150 nan 0.000 0.443 164 G N -0.187 108.494 108.800 -0.199 0.000 2.418 164 G HA2 0.170 4.130 3.960 -0.001 0.000 0.217 164 G HA3 0.170 4.130 3.960 -0.001 0.000 0.217 164 G C 1.058 175.886 174.900 -0.121 0.000 1.158 164 G CA 1.144 46.154 45.100 -0.151 0.000 0.771 164 G HN 0.887 nan 8.290 nan 0.000 0.545 168 E N 1.625 121.885 120.200 0.101 0.000 2.047 168 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 168 E C 1.602 178.303 176.600 0.169 0.000 0.987 168 E CA 1.956 58.472 56.400 0.193 0.000 0.799 168 E CB -0.225 29.523 29.700 0.081 0.000 0.752 168 E HN 0.511 nan 8.360 nan 0.000 0.449 169 N N 0.502 119.257 118.700 0.092 0.000 2.094 169 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 169 N C 1.593 177.197 175.510 0.156 0.000 1.023 169 N CA 1.680 54.783 53.050 0.088 0.000 0.857 169 N CB -0.727 37.766 38.487 0.011 0.000 1.013 169 N HN 0.312 nan 8.380 nan 0.000 0.426 170 A N 0.158 123.068 122.820 0.149 0.000 1.877 170 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 170 A C 2.036 179.747 177.584 0.212 0.000 1.186 170 A CA 1.156 53.292 52.037 0.166 0.000 0.620 170 A CB -1.046 18.032 19.000 0.129 0.000 0.822 170 A HN 0.290 nan 8.150 nan 0.000 0.443 171 Y N 0.102 120.482 120.300 0.134 0.000 2.114 171 Y HA -0.215 4.334 4.550 -0.001 0.000 0.282 171 Y C 2.297 178.263 175.900 0.110 0.000 1.165 171 Y CA 1.911 60.081 58.100 0.116 0.000 1.148 171 Y CB -0.466 38.044 38.460 0.083 0.000 0.972 171 Y HN 0.205 nan 8.280 nan 0.000 0.504 172 L N -1.920 119.476 121.223 0.290 0.000 2.046 172 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 172 L C 2.280 179.254 176.870 0.172 0.000 1.077 172 L CA 1.601 56.554 54.840 0.190 0.000 0.747 172 L CB -0.796 41.354 42.059 0.151 0.000 0.896 172 L HN 0.265 nan 8.230 nan 0.000 0.432 173 Y N 0.186 120.558 120.300 0.120 0.000 2.145 173 Y HA -0.325 4.224 4.550 -0.001 0.000 0.286 173 Y C 2.730 178.690 175.900 0.099 0.000 1.145 173 Y CA 1.693 59.858 58.100 0.108 0.000 1.148 173 Y CB -0.519 38.006 38.460 0.109 0.000 0.981 173 Y HN 0.153 nan 8.280 nan 0.000 0.507 174 C N 0.450 119.845 119.300 0.158 0.000 2.413 174 C HA -0.199 4.261 4.460 -0.001 0.000 0.276 174 C C 3.065 178.056 174.990 0.001 0.000 1.248 174 C CA 1.227 60.293 59.018 0.079 0.000 1.742 174 C CB -1.857 25.981 27.740 0.163 0.000 2.017 174 C HN 0.752 nan 8.230 nan 0.000 0.481 175 A N -0.259 122.589 122.820 0.047 0.000 1.902 175 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 175 A C 2.333 179.888 177.584 -0.047 0.000 1.181 175 A CA 2.251 54.301 52.037 0.021 0.000 0.623 175 A CB -0.989 18.044 19.000 0.056 0.000 0.818 175 A HN 0.528 nan 8.150 nan 0.000 0.443 176 S N -0.637 115.004 115.700 -0.099 0.000 2.382 176 S HA 0.025 4.494 4.470 -0.001 0.000 0.228 176 S C 1.797 176.273 174.600 -0.206 0.000 1.027 176 S CA 1.410 59.524 58.200 -0.144 0.000 0.991 176 S CB -0.326 62.772 63.200 -0.170 0.000 0.823 176 S HN 0.827 nan 8.310 nan 0.000 0.469 177 A N -0.506 122.123 122.820 -0.318 0.000 2.275 177 A HA 0.541 4.861 4.320 -0.001 0.000 0.212 177 A C 1.453 178.971 177.584 -0.110 0.000 1.201 177 A CA 0.674 52.556 52.037 -0.258 0.000 0.843 177 A CB -0.808 17.947 19.000 -0.408 0.000 0.873 177 A HN 1.271 nan 8.150 nan 0.000 0.492 178 G N -0.595 108.159 108.800 -0.077 0.000 2.198 178 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.257 178 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.257 178 G C -0.049 174.855 174.900 0.006 0.000 1.042 178 G CA 0.548 45.629 45.100 -0.031 0.000 0.791 178 G HN 0.457 nan 8.290 nan 0.000 0.502 179 L N -0.283 120.954 121.223 0.024 0.000 2.334 179 L HA 0.773 5.113 4.340 -0.001 0.000 0.270 179 L C 1.157 178.101 176.870 0.123 0.000 1.018 179 L CA -0.624 54.268 54.840 0.086 0.000 0.811 179 L CB 1.728 43.852 42.059 0.108 0.000 1.271 179 L HN 0.202 nan 8.230 nan 0.000 0.443 180 G N 0.394 109.312 108.800 0.197 0.000 2.437 180 G HA2 0.725 4.685 3.960 -0.001 0.000 0.319 180 G HA3 0.725 4.685 3.960 -0.001 0.000 0.319 180 G C -1.144 173.974 174.900 0.362 0.000 1.158 180 G CA -0.172 45.077 45.100 0.248 0.000 0.899 180 G HN 0.801 nan 8.290 nan 0.000 0.502 181 A N -0.491 122.515 122.820 0.311 0.000 2.604 181 A HA 0.735 5.055 4.320 -0.001 0.000 0.295 181 A C -1.566 176.126 177.584 0.180 0.000 1.067 181 A CA -0.522 51.621 52.037 0.176 0.000 0.683 181 A CB 1.969 20.918 19.000 -0.086 0.000 1.281 181 A HN 1.953 nan 8.150 nan 0.000 0.407 182 V N 1.822 121.793 119.914 0.094 0.000 2.655 182 V HA 0.572 4.692 4.120 -0.001 0.000 0.301 182 V C -0.992 175.146 176.094 0.074 0.000 1.082 182 V CA -0.490 61.913 62.300 0.172 0.000 0.899 182 V CB 1.501 33.481 31.823 0.261 0.000 1.014 182 V HN 1.525 nan 8.190 nan 0.000 0.429 183 V N 8.560 128.545 119.914 0.119 0.000 2.614 183 V HA 0.625 4.745 4.120 -0.001 0.000 0.291 183 V C 0.127 176.340 176.094 0.198 0.000 1.049 183 V CA -0.021 62.356 62.300 0.130 0.000 1.038 183 V CB 1.285 33.215 31.823 0.177 0.000 0.980 183 V HN 0.957 nan 8.190 nan 0.000 0.481 184 R N 4.638 125.246 120.500 0.180 0.000 2.476 184 R HA 0.543 4.882 4.340 -0.001 0.000 0.305 184 R C 0.632 177.053 176.300 0.202 0.000 0.965 184 R CA -0.102 56.122 56.100 0.207 0.000 0.867 184 R CB 1.831 32.225 30.300 0.156 0.000 1.176 184 R HN 0.805 nan 8.270 nan 0.000 0.447 185 G N 1.592 110.539 108.800 0.245 0.000 2.848 185 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.213 185 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.213 185 G C -0.235 174.675 174.900 0.016 0.000 1.101 185 G CA -0.274 44.886 45.100 0.101 0.000 0.778 185 G HN 0.510 nan 8.290 nan 0.000 0.536 186 W N 2.055 123.323 121.300 -0.054 0.000 2.351 186 W HA 0.491 5.151 4.660 -0.000 0.000 0.421 186 W C -0.755 175.698 176.519 -0.111 0.000 1.000 186 W CA 0.050 57.227 57.345 -0.280 0.000 1.610 186 W CB -0.136 29.091 29.460 -0.389 0.000 1.700 186 W HN -0.109 nan 8.180 nan 0.000 0.351 187 L N 3.317 124.620 121.223 0.133 0.000 2.362 187 L HA 0.240 4.580 4.340 -0.001 0.000 0.275 187 L C 0.481 177.558 176.870 0.345 0.000 0.998 187 L CA -0.867 54.134 54.840 0.268 0.000 0.820 187 L CB 1.671 43.821 42.059 0.150 0.000 1.270 187 L HN 0.125 nan 8.230 nan 0.000 0.415 188 N N 2.791 121.707 118.700 0.361 0.000 2.448 188 N HA 0.120 4.860 4.740 -0.001 0.000 0.250 188 N C 0.925 176.503 175.510 0.114 0.000 1.136 188 N CA 0.105 53.282 53.050 0.213 0.000 0.953 188 N CB 0.595 39.132 38.487 0.082 0.000 1.251 188 N HN 0.548 nan 8.380 nan 0.000 0.502 189 R N 1.044 121.598 120.500 0.091 0.000 2.081 189 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 189 R C 2.002 178.306 176.300 0.007 0.000 1.131 189 R CA 1.097 57.226 56.100 0.048 0.000 0.960 189 R CB -0.160 30.162 30.300 0.037 0.000 0.856 189 R HN 0.329 nan 8.270 nan 0.000 0.436 190 R N 1.119 121.614 120.500 -0.008 0.000 2.081 190 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 190 R C 2.184 178.434 176.300 -0.083 0.000 1.131 190 R CA 2.081 58.156 56.100 -0.042 0.000 0.960 190 R CB -0.635 29.642 30.300 -0.038 0.000 0.856 190 R HN 0.522 nan 8.270 nan 0.000 0.436 191 Q N -0.509 119.241 119.800 -0.083 0.000 2.050 191 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 191 Q C 2.232 178.099 176.000 -0.223 0.000 0.980 191 Q CA 2.139 57.838 55.803 -0.173 0.000 0.840 191 Q CB -0.310 28.373 28.738 -0.092 0.000 0.898 191 Q HN 0.422 nan 8.270 nan 0.000 0.424 192 L N 0.531 121.726 121.223 -0.047 0.000 2.056 192 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 192 L C 2.189 179.041 176.870 -0.030 0.000 1.078 192 L CA 2.097 56.953 54.840 0.028 0.000 0.749 192 L CB -0.915 41.183 42.059 0.065 0.000 0.901 192 L HN 0.240 nan 8.230 nan 0.000 0.433 193 A N -0.684 122.100 122.820 -0.060 0.000 1.908 193 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 193 A C 2.334 179.861 177.584 -0.095 0.000 1.181 193 A CA 1.920 53.911 52.037 -0.077 0.000 0.627 193 A CB -0.767 18.197 19.000 -0.060 0.000 0.818 193 A HN 0.633 nan 8.150 nan 0.000 0.445 194 E N -0.752 119.365 120.200 -0.138 0.000 2.051 194 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 194 E C 0.551 177.082 176.600 -0.115 0.000 0.991 194 E CA 0.522 56.827 56.400 -0.158 0.000 0.799 194 E CB -0.197 29.361 29.700 -0.236 0.000 0.748 194 E HN 0.707 nan 8.360 nan 0.000 0.449 198 L N 1.799 122.977 121.223 -0.075 0.000 2.453 198 L HA 0.370 4.710 4.340 -0.001 0.000 0.261 198 L C 0.624 177.480 176.870 -0.023 0.000 1.179 198 L CA -0.617 54.188 54.840 -0.058 0.000 0.813 198 L CB 0.311 42.320 42.059 -0.083 0.000 1.110 198 L HN 0.247 nan 8.230 nan 0.000 0.466 199 N N 1.202 119.905 118.700 0.004 0.000 2.415 199 N HA 0.023 4.763 4.740 -0.001 0.000 0.248 199 N C 1.110 176.621 175.510 0.001 0.000 1.271 199 N CA 0.559 53.615 53.050 0.009 0.000 0.913 199 N CB 0.590 39.093 38.487 0.027 0.000 1.129 199 N HN 0.683 nan 8.380 nan 0.000 0.444 200 E N 0.541 120.738 120.200 -0.005 0.000 2.171 200 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 200 E C 0.660 177.249 176.600 -0.018 0.000 0.997 200 E CA 1.828 58.219 56.400 -0.016 0.000 0.810 200 E CB -0.687 29.003 29.700 -0.017 0.000 0.738 200 E HN 0.755 nan 8.360 nan 0.000 0.467 201 D N -0.518 119.887 120.400 0.008 0.000 2.395 201 D HA 0.139 4.779 4.640 -0.001 0.000 0.226 201 D C -0.260 176.093 176.300 0.089 0.000 1.146 201 D CA -0.163 53.853 54.000 0.026 0.000 0.830 201 D CB -0.066 40.769 40.800 0.057 0.000 0.958 201 D HN 0.542 nan 8.370 nan 0.000 0.501 202 E N 0.289 120.528 120.200 0.066 0.000 2.234 202 E HA 0.439 4.788 4.350 -0.001 0.000 0.266 202 E C -1.117 175.520 176.600 0.062 0.000 0.877 202 E CA -0.709 55.753 56.400 0.103 0.000 0.758 202 E CB 2.267 32.018 29.700 0.086 0.000 1.170 202 E HN 0.142 nan 8.360 nan 0.000 0.415 203 E N 3.690 123.951 120.200 0.102 0.000 2.278 203 E HA 0.287 4.636 4.350 -0.001 0.000 0.272 203 E C -2.651 174.001 176.600 0.088 0.000 0.890 203 E CA -2.604 53.835 56.400 0.065 0.000 0.770 203 E CB 1.586 31.321 29.700 0.058 0.000 1.212 203 E HN 0.131 nan 8.360 nan 0.000 0.415 204 P HA 0.063 nan 4.420 nan 0.000 0.271 204 P C 0.357 177.719 177.300 0.104 0.000 1.220 204 P CA 0.244 63.394 63.100 0.083 0.000 0.768 204 P CB 0.590 32.319 31.700 0.048 0.000 0.848 205 I N 0.565 121.219 120.570 0.139 0.000 4.244 205 I HA 0.318 4.487 4.170 -0.001 0.000 0.318 205 I C -0.003 176.181 176.117 0.111 0.000 1.282 205 I CA 0.183 61.549 61.300 0.109 0.000 1.276 205 I CB 0.238 38.298 38.000 0.101 0.000 1.183 205 I HN 0.066 nan 8.210 nan 0.000 0.431 206 L N 1.635 122.969 121.223 0.185 0.000 2.434 206 L HA 0.567 4.907 4.340 -0.001 0.000 0.260 206 L C -0.685 176.390 176.870 0.342 0.000 0.983 206 L CA -0.652 54.311 54.840 0.205 0.000 0.820 206 L CB 2.272 44.389 42.059 0.096 0.000 1.361 206 L HN 0.243 nan 8.230 nan 0.000 0.410 207 S N 1.306 117.165 115.700 0.265 0.000 2.542 207 S HA 0.683 5.153 4.470 -0.001 0.000 0.293 207 S C -1.056 173.676 174.600 0.219 0.000 1.089 207 S CA -0.694 57.643 58.200 0.229 0.000 0.961 207 S CB 2.383 65.662 63.200 0.132 0.000 1.062 207 S HN 0.681 nan 8.310 nan 0.000 0.483 208 Q N 1.400 121.307 119.800 0.178 0.000 2.275 208 Q HA 0.408 4.748 4.340 -0.001 0.000 0.266 208 Q C -1.461 174.539 176.000 0.000 0.000 1.002 208 Q CA -0.350 55.516 55.803 0.106 0.000 0.761 208 Q CB 1.835 30.685 28.738 0.185 0.000 1.255 208 Q HN 0.811 nan 8.270 nan 0.000 0.446 209 T N 4.794 119.328 114.554 -0.032 0.000 2.771 209 T HA 0.549 4.898 4.350 -0.001 0.000 0.291 209 T C -0.239 174.309 174.700 -0.252 0.000 0.954 209 T CA -0.043 61.958 62.100 -0.164 0.000 1.045 209 T CB 0.250 69.037 68.868 -0.136 0.000 0.917 209 T HN 0.451 nan 8.240 nan 0.000 0.484 210 I N 2.053 122.401 120.570 -0.370 0.000 2.686 210 I HA 0.739 4.909 4.170 -0.001 0.000 0.295 210 I C 0.376 176.302 176.117 -0.318 0.000 1.114 210 I CA -0.612 60.549 61.300 -0.231 0.000 1.038 210 I CB 2.448 40.400 38.000 -0.081 0.000 1.238 210 I HN 0.838 nan 8.210 nan 0.000 0.420 211 G N 4.114 112.881 108.800 -0.054 0.000 2.349 211 G HA2 0.313 4.272 3.960 -0.001 0.000 0.294 211 G HA3 0.313 4.272 3.960 -0.001 0.000 0.294 211 G C -1.559 173.519 174.900 0.296 0.000 1.380 211 G CA -1.070 44.077 45.100 0.078 0.000 0.811 211 G HN 0.461 nan 8.290 nan 0.000 0.519 212 R N -0.063 120.560 120.500 0.206 0.000 2.623 212 R HA 0.481 4.821 4.340 -0.001 0.000 0.271 212 R C 0.812 177.234 176.300 0.204 0.000 1.043 212 R CA 0.384 56.582 56.100 0.164 0.000 1.083 212 R CB 0.769 31.127 30.300 0.096 0.000 0.974 212 R HN 0.785 nan 8.270 nan 0.000 0.436 213 A N 2.218 125.091 122.820 0.088 0.000 2.445 213 A HA 0.360 4.679 4.320 -0.001 0.000 0.242 213 A C 0.306 177.877 177.584 -0.022 0.000 1.075 213 A CA -0.144 51.868 52.037 -0.041 0.000 0.777 213 A CB 0.314 19.268 19.000 -0.076 0.000 1.013 213 A HN 0.826 nan 8.150 nan 0.000 0.493 214 A N 2.382 125.160 122.820 -0.070 0.000 2.498 214 A HA 0.409 4.729 4.320 -0.001 0.000 0.239 214 A C 1.349 178.919 177.584 -0.023 0.000 1.068 214 A CA 0.427 52.450 52.037 -0.024 0.000 0.766 214 A CB -0.100 18.877 19.000 -0.039 0.000 1.003 214 A HN 0.990 nan 8.150 nan 0.000 0.497 215 S N 0.870 116.567 115.700 -0.005 0.000 2.325 215 S HA 0.130 4.599 4.470 -0.001 0.000 0.213 215 S C 1.381 175.973 174.600 -0.013 0.000 1.031 215 S CA 1.405 59.600 58.200 -0.007 0.000 0.984 215 S CB -0.709 62.492 63.200 0.001 0.000 0.939 215 S HN 1.135 nan 8.310 nan 0.000 0.438 216 H N 0.000 119.065 119.070 -0.008 0.000 2.539 216 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 216 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 216 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 216 H HN 0.000 nan 8.280 nan 0.000 0.496