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 2c5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 E N 1.566 121.746 120.200 -0.033 0.000 2.169 2 E HA -0.146 4.204 4.350 -0.001 0.000 0.202 2 E C 0.965 177.494 176.600 -0.117 0.000 1.016 2 E CA 1.702 58.065 56.400 -0.062 0.000 0.817 2 E CB -0.423 29.242 29.700 -0.058 0.000 0.736 2 E HN 0.458 nan 8.360 nan 0.000 0.462 3 N N -0.209 118.360 118.700 -0.218 0.000 2.276 3 N HA 0.098 4.838 4.740 -0.001 0.000 0.212 3 N C -0.882 174.282 175.510 -0.578 0.000 1.127 3 N CA 0.169 52.995 53.050 -0.374 0.000 0.834 3 N CB 0.281 38.500 38.487 -0.446 0.000 1.014 3 N HN 0.059 nan 8.380 nan 0.000 0.491 4 F N 0.630 120.521 119.950 -0.097 0.000 2.482 4 F HA 0.328 4.855 4.527 -0.000 0.000 0.331 4 F C 0.524 176.263 175.800 -0.101 0.000 1.115 4 F CA -1.135 56.804 58.000 -0.102 0.000 0.955 4 F CB 1.641 40.559 39.000 -0.136 0.000 1.136 4 F HN -0.229 nan 8.300 nan 0.000 0.452 5 Q N 3.710 123.565 119.800 0.092 0.000 2.347 5 Q HA 0.316 4.655 4.340 -0.001 0.000 0.262 5 Q C -0.900 175.119 176.000 0.032 0.000 0.980 5 Q CA -0.575 55.246 55.803 0.030 0.000 0.867 5 Q CB 0.938 29.679 28.738 0.005 0.000 1.242 5 Q HN 0.482 nan 8.270 nan 0.000 0.453 6 K N 2.396 122.786 120.400 -0.016 0.000 2.489 6 K HA 0.056 4.376 4.320 -0.001 0.000 0.278 6 K C 0.092 176.704 176.600 0.021 0.000 1.000 6 K CA -0.008 56.264 56.287 -0.026 0.000 1.012 6 K CB 0.852 33.256 32.500 -0.159 0.000 0.903 6 K HN 0.517 nan 8.250 nan 0.000 0.485 7 V N 1.941 121.889 119.914 0.058 0.000 3.013 7 V HA 0.005 4.124 4.120 -0.001 0.000 0.238 7 V C 0.018 176.160 176.094 0.079 0.000 1.161 7 V CA 0.813 63.138 62.300 0.043 0.000 1.170 7 V CB 0.048 31.873 31.823 0.002 0.000 0.917 7 V HN 0.996 nan 8.190 nan 0.000 0.478 8 E N 0.230 120.514 120.200 0.139 0.000 2.389 8 E HA 0.313 4.663 4.350 -0.001 0.000 0.281 8 E C -1.165 175.559 176.600 0.206 0.000 1.072 8 E CA -0.937 55.557 56.400 0.158 0.000 0.845 8 E CB 1.383 31.140 29.700 0.094 0.000 1.239 8 E HN 0.122 nan 8.360 nan 0.000 0.434 9 K N 2.754 123.242 120.400 0.147 0.000 2.276 9 K HA 0.332 4.652 4.320 -0.001 0.000 0.283 9 K C 0.518 177.111 176.600 -0.011 0.000 1.044 9 K CA 0.006 56.275 56.287 -0.030 0.000 0.944 9 K CB 0.701 33.148 32.500 -0.089 0.000 1.012 9 K HN 0.699 nan 8.250 nan 0.000 0.472 10 I N -0.385 120.167 120.570 -0.030 0.000 4.323 10 I HA 0.464 4.633 4.170 -0.001 0.000 0.328 10 I C 0.444 176.571 176.117 0.016 0.000 1.310 10 I CA -0.438 60.886 61.300 0.039 0.000 1.186 10 I CB 0.771 38.846 38.000 0.126 0.000 1.130 10 I HN 0.619 nan 8.210 nan 0.000 0.411 11 G N 1.198 109.980 108.800 -0.029 0.000 2.579 11 G HA2 0.494 4.454 3.960 -0.001 0.000 0.292 11 G HA3 0.494 4.454 3.960 -0.001 0.000 0.292 11 G C -2.132 172.720 174.900 -0.081 0.000 1.484 11 G CA -0.402 44.696 45.100 -0.003 0.000 0.813 11 G HN 0.198 nan 8.290 nan 0.000 0.515 12 E N -0.657 119.464 120.200 -0.133 0.000 2.292 12 E HA 0.714 5.063 4.350 -0.001 0.000 0.272 12 E C 0.242 176.582 176.600 -0.434 0.000 0.881 12 E CA -0.163 56.050 56.400 -0.311 0.000 0.754 12 E CB 2.075 31.651 29.700 -0.206 0.000 1.201 12 E HN 0.980 nan 8.360 nan 0.000 0.425 13 G N 0.521 108.817 108.800 -0.841 0.000 3.159 13 G HA2 0.031 3.991 3.960 -0.001 0.000 0.150 13 G HA3 0.031 3.991 3.960 -0.001 0.000 0.150 13 G C 0.481 175.132 174.900 -0.415 0.000 1.193 13 G CA 0.397 45.142 45.100 -0.591 0.000 1.177 13 G HN 0.486 nan 8.290 nan 0.000 0.635 14 T N -0.686 113.756 114.554 -0.186 0.000 3.014 14 T HA 0.005 4.355 4.350 -0.001 0.000 0.263 14 T C 2.224 176.932 174.700 0.013 0.000 1.078 14 T CA 2.179 64.265 62.100 -0.022 0.000 1.135 14 T CB -0.441 68.481 68.868 0.091 0.000 0.895 14 T HN 0.479 nan 8.240 nan 0.000 0.480 15 Y N 1.911 122.209 120.300 -0.003 0.000 2.128 15 Y HA 0.384 4.934 4.550 -0.000 0.000 0.284 15 Y C 1.570 177.476 175.900 0.011 0.000 1.154 15 Y CA -0.014 58.091 58.100 0.009 0.000 1.149 15 Y CB -1.403 37.062 38.460 0.009 0.000 0.976 15 Y HN 0.529 nan 8.280 nan 0.000 0.505 16 G N -0.793 107.873 108.800 -0.222 0.000 2.315 16 G HA2 0.234 4.193 3.960 -0.001 0.000 0.296 16 G HA3 0.234 4.193 3.960 -0.001 0.000 0.296 16 G C -1.832 172.904 174.900 -0.274 0.000 1.289 16 G CA -0.555 44.457 45.100 -0.146 0.000 0.996 16 G HN 0.622 nan 8.290 nan 0.000 0.487 17 V N -0.387 119.467 119.914 -0.101 0.000 2.604 17 V HA 0.788 4.908 4.120 -0.001 0.000 0.305 17 V C -0.498 175.554 176.094 -0.069 0.000 1.043 17 V CA -0.654 61.548 62.300 -0.165 0.000 0.888 17 V CB 1.650 33.368 31.823 -0.173 0.000 0.995 17 V HN 1.200 nan 8.190 nan 0.000 0.429 18 V N 7.596 127.443 119.914 -0.112 0.000 2.417 18 V HA 0.533 4.653 4.120 -0.001 0.000 0.291 18 V C -1.016 174.978 176.094 -0.166 0.000 1.024 18 V CA -0.513 61.797 62.300 0.016 0.000 0.861 18 V CB 1.344 33.251 31.823 0.139 0.000 0.985 18 V HN 0.853 nan 8.190 nan 0.000 0.436 19 Y N 2.618 123.006 120.300 0.147 0.000 2.409 19 Y HA 0.458 5.007 4.550 -0.001 0.000 0.339 19 Y C 0.413 176.389 175.900 0.126 0.000 1.033 19 Y CA -0.807 57.365 58.100 0.120 0.000 1.094 19 Y CB 1.554 40.072 38.460 0.097 0.000 1.210 19 Y HN 0.484 nan 8.280 nan 0.000 0.456 20 K N 2.295 122.852 120.400 0.261 0.000 2.322 20 K HA 0.694 5.014 4.320 -0.001 0.000 0.283 20 K C -0.947 175.712 176.600 0.098 0.000 1.042 20 K CA -0.047 56.327 56.287 0.144 0.000 0.958 20 K CB 0.314 32.830 32.500 0.027 0.000 0.984 20 K HN 0.847 nan 8.250 nan 0.000 0.473 21 A N 4.030 126.874 122.820 0.040 0.000 2.594 21 A HA 0.566 4.886 4.320 -0.001 0.000 0.291 21 A C -1.479 176.145 177.584 0.066 0.000 1.105 21 A CA -1.067 51.001 52.037 0.051 0.000 0.694 21 A CB 1.291 20.317 19.000 0.042 0.000 1.291 21 A HN 0.921 nan 8.150 nan 0.000 0.410 22 R N 1.399 121.964 120.500 0.108 0.000 2.599 22 R HA 0.465 4.805 4.340 -0.001 0.000 0.295 22 R C -1.129 175.262 176.300 0.152 0.000 0.963 22 R CA -0.732 55.432 56.100 0.105 0.000 0.883 22 R CB 1.335 31.643 30.300 0.013 0.000 1.171 22 R HN 0.599 nan 8.270 nan 0.000 0.450 23 N N 3.033 121.802 118.700 0.116 0.000 2.416 23 N HA -0.010 4.730 4.740 -0.001 0.000 0.265 23 N C 0.011 175.436 175.510 -0.142 0.000 1.195 23 N CA 0.222 53.186 53.050 -0.143 0.000 0.943 23 N CB 1.001 39.414 38.487 -0.122 0.000 1.115 23 N HN 0.676 nan 8.380 nan 0.000 0.481 24 K N 3.027 123.319 120.400 -0.180 0.000 2.360 24 K HA -0.046 4.273 4.320 -0.001 0.000 0.201 24 K C 1.298 177.832 176.600 -0.110 0.000 1.046 24 K CA 0.898 57.114 56.287 -0.117 0.000 0.945 24 K CB 0.357 32.790 32.500 -0.111 0.000 0.750 24 K HN 0.547 nan 8.250 nan 0.000 0.464 25 L N -0.334 120.804 121.223 -0.142 0.000 2.357 25 L HA -0.026 4.314 4.340 -0.001 0.000 0.211 25 L C 2.296 179.117 176.870 -0.082 0.000 1.075 25 L CA 0.992 55.766 54.840 -0.109 0.000 0.830 25 L CB -0.008 41.976 42.059 -0.125 0.000 0.996 25 L HN 0.224 nan 8.230 nan 0.000 0.467 26 T N -4.833 109.671 114.554 -0.083 0.000 3.001 26 T HA 0.248 4.597 4.350 -0.001 0.000 0.251 26 T C 1.482 176.162 174.700 -0.033 0.000 1.040 26 T CA 0.555 62.625 62.100 -0.050 0.000 0.985 26 T CB 0.882 69.725 68.868 -0.042 0.000 1.011 26 T HN 0.357 nan 8.240 nan 0.000 0.509 27 G N 1.475 110.252 108.800 -0.037 0.000 2.184 27 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.264 27 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.264 27 G C -0.128 174.770 174.900 -0.003 0.000 0.975 27 G CA 0.337 45.424 45.100 -0.022 0.000 0.642 27 G HN 0.861 nan 8.290 nan 0.000 0.536 28 E N 0.315 120.524 120.200 0.015 0.000 2.384 28 E HA 0.397 4.747 4.350 -0.001 0.000 0.266 28 E C 0.126 176.762 176.600 0.060 0.000 1.012 28 E CA -0.380 56.047 56.400 0.045 0.000 0.901 28 E CB 0.716 30.458 29.700 0.070 0.000 0.967 28 E HN 0.125 nan 8.360 nan 0.000 0.435 29 V N 5.764 125.698 119.914 0.035 0.000 2.439 29 V HA 0.290 4.410 4.120 -0.001 0.000 0.282 29 V C 0.176 176.310 176.094 0.066 0.000 1.039 29 V CA -0.381 61.909 62.300 -0.016 0.000 0.913 29 V CB 1.082 32.801 31.823 -0.174 0.000 0.983 29 V HN 0.560 nan 8.190 nan 0.000 0.460 30 V N 2.227 122.194 119.914 0.087 0.000 3.126 30 V HA 1.023 5.142 4.120 -0.001 0.000 0.314 30 V C -0.134 176.087 176.094 0.210 0.000 1.138 30 V CA -1.082 61.317 62.300 0.165 0.000 1.034 30 V CB 2.055 33.929 31.823 0.085 0.000 1.075 30 V HN 0.981 nan 8.190 nan 0.000 0.442 31 A N 2.449 125.446 122.820 0.295 0.000 2.271 31 A HA 0.805 5.125 4.320 -0.001 0.000 0.317 31 A C -0.594 177.140 177.584 0.250 0.000 1.245 31 A CA -0.577 51.652 52.037 0.320 0.000 0.857 31 A CB 0.336 19.537 19.000 0.335 0.000 1.175 31 A HN 0.910 nan 8.150 nan 0.000 0.512 32 L N 2.795 124.143 121.223 0.209 0.000 2.265 32 L HA 0.387 4.726 4.340 -0.001 0.000 0.289 32 L C 0.377 177.458 176.870 0.351 0.000 1.033 32 L CA -0.372 54.581 54.840 0.188 0.000 0.814 32 L CB 1.451 43.564 42.059 0.090 0.000 1.203 32 L HN 0.746 nan 8.230 nan 0.000 0.423 33 K N 5.039 125.661 120.400 0.370 0.000 2.264 33 K HA 0.223 4.542 4.320 -0.001 0.000 0.277 33 K C -0.413 176.353 176.600 0.277 0.000 1.067 33 K CA -0.617 55.883 56.287 0.355 0.000 0.900 33 K CB 0.903 33.665 32.500 0.437 0.000 1.124 33 K HN 0.377 nan 8.250 nan 0.000 0.469 34 K N 6.827 127.357 120.400 0.215 0.000 2.262 34 K HA 0.160 4.480 4.320 -0.001 0.000 0.282 34 K C -0.226 176.349 176.600 -0.041 0.000 1.066 34 K CA -0.660 55.592 56.287 -0.060 0.000 0.901 34 K CB 0.558 33.035 32.500 -0.039 0.000 1.089 34 K HN 0.528 nan 8.250 nan 0.000 0.476 35 I N 4.544 125.067 120.570 -0.079 0.000 2.496 35 I HA 0.099 4.269 4.170 -0.001 0.000 0.285 35 I C 0.720 176.809 176.117 -0.048 0.000 1.080 35 I CA -0.142 61.146 61.300 -0.020 0.000 1.404 35 I CB 0.707 38.708 38.000 0.002 0.000 1.403 35 I HN 0.609 nan 8.210 nan 0.000 0.539 36 R N 4.807 125.294 120.500 -0.022 0.000 2.402 36 R HA 0.196 4.536 4.340 -0.001 0.000 0.331 36 R C -0.772 175.520 176.300 -0.013 0.000 1.040 36 R CA -0.183 55.902 56.100 -0.025 0.000 0.980 36 R CB 0.047 30.332 30.300 -0.024 0.000 0.967 36 R HN 0.313 nan 8.270 nan 0.000 0.440 37 L N 3.812 125.024 121.223 -0.018 0.000 2.372 37 L HA 0.216 4.556 4.340 -0.001 0.000 0.273 37 L C -1.047 175.823 176.870 -0.001 0.000 0.989 37 L CA -0.562 54.275 54.840 -0.005 0.000 0.841 37 L CB 1.615 43.669 42.059 -0.009 0.000 1.225 37 L HN 0.445 nan 8.230 nan 0.000 0.414 38 D N 1.718 122.122 120.400 0.006 0.000 2.456 38 D HA 0.169 4.809 4.640 -0.001 0.000 0.219 38 D C 1.043 177.349 176.300 0.011 0.000 1.126 38 D CA 0.020 54.024 54.000 0.006 0.000 0.890 38 D CB 1.066 41.869 40.800 0.006 0.000 1.025 38 D HN 0.630 nan 8.370 nan 0.000 0.511 39 T N 1.068 115.628 114.554 0.011 0.000 2.915 39 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 39 T C 1.353 176.061 174.700 0.013 0.000 1.071 39 T CA 1.135 63.243 62.100 0.014 0.000 1.132 39 T CB -0.139 68.735 68.868 0.010 0.000 0.878 39 T HN 0.578 nan 8.240 nan 0.000 0.479 40 E N 0.342 120.548 120.200 0.010 0.000 2.474 40 E HA 0.104 4.453 4.350 -0.001 0.000 0.195 40 E C 1.444 178.050 176.600 0.009 0.000 1.039 40 E CA 0.312 56.717 56.400 0.009 0.000 0.881 40 E CB 0.315 30.019 29.700 0.007 0.000 0.970 40 E HN 0.352 nan 8.360 nan 0.000 0.486 41 T N -0.920 113.640 114.554 0.010 0.000 3.176 41 T HA 0.120 4.470 4.350 -0.001 0.000 0.259 41 T C 0.892 175.599 174.700 0.011 0.000 0.978 41 T CA 0.141 62.246 62.100 0.009 0.000 1.050 41 T CB 0.251 69.124 68.868 0.007 0.000 1.136 41 T HN -0.069 nan 8.240 nan 0.000 0.465 42 E N 0.002 120.209 120.200 0.013 0.000 2.639 42 E HA 0.431 4.780 4.350 -0.001 0.000 0.225 42 E C 0.752 177.363 176.600 0.018 0.000 0.921 42 E CA 0.660 57.068 56.400 0.014 0.000 1.184 42 E CB 0.910 30.618 29.700 0.013 0.000 1.160 42 E HN 0.525 nan 8.360 nan 0.000 0.547 43 G N 0.281 109.093 108.800 0.021 0.000 2.593 43 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.237 43 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.237 43 G C -0.312 174.605 174.900 0.028 0.000 1.312 43 G CA -0.335 44.782 45.100 0.028 0.000 0.896 43 G HN 0.165 nan 8.290 nan 0.000 0.574 44 V N 3.984 123.916 119.914 0.031 0.000 2.485 44 V HA 0.324 4.444 4.120 -0.001 0.000 0.287 44 V C -0.781 175.327 176.094 0.024 0.000 1.022 44 V CA -0.089 62.226 62.300 0.026 0.000 1.067 44 V CB 0.623 32.456 31.823 0.016 0.000 0.967 44 V HN 0.730 nan 8.190 nan 0.000 0.479 45 P HA 0.046 nan 4.420 nan 0.000 0.268 45 P C 1.005 178.327 177.300 0.037 0.000 1.208 45 P CA 0.056 63.175 63.100 0.033 0.000 0.777 45 P CB 0.705 32.427 31.700 0.038 0.000 0.875 46 S N 0.944 116.669 115.700 0.042 0.000 2.419 46 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 46 S C 1.635 176.270 174.600 0.059 0.000 1.016 46 S CA 1.835 60.063 58.200 0.048 0.000 0.974 46 S CB -1.675 61.556 63.200 0.053 0.000 0.786 46 S HN 0.653 nan 8.310 nan 0.000 0.492 47 T N -0.103 114.490 114.554 0.065 0.000 2.821 47 T HA 0.201 4.551 4.350 -0.001 0.000 0.267 47 T C 1.996 176.745 174.700 0.080 0.000 1.046 47 T CA 1.019 63.164 62.100 0.075 0.000 1.139 47 T CB -0.802 68.119 68.868 0.088 0.000 0.871 47 T HN 0.577 nan 8.240 nan 0.000 0.454 48 A N 1.240 124.101 122.820 0.070 0.000 1.970 48 A HA 0.219 4.538 4.320 -0.001 0.000 0.216 48 A C 2.290 179.900 177.584 0.043 0.000 1.170 48 A CA 0.574 52.650 52.037 0.065 0.000 0.645 48 A CB -0.520 18.509 19.000 0.049 0.000 0.816 48 A HN 0.405 nan 8.150 nan 0.000 0.447 49 I N 0.181 120.770 120.570 0.033 0.000 2.179 49 I HA -0.170 3.999 4.170 -0.001 0.000 0.242 49 I C 2.523 178.661 176.117 0.036 0.000 1.088 49 I CA 1.374 62.686 61.300 0.020 0.000 1.357 49 I CB -1.250 36.763 38.000 0.021 0.000 1.051 49 I HN 0.319 nan 8.210 nan 0.000 0.409 50 R N 0.311 120.844 120.500 0.055 0.000 2.062 50 R HA -0.188 4.151 4.340 -0.001 0.000 0.231 50 R C 2.215 178.569 176.300 0.089 0.000 1.136 50 R CA 1.546 57.688 56.100 0.071 0.000 0.948 50 R CB -0.393 29.953 30.300 0.077 0.000 0.845 50 R HN 0.408 nan 8.270 nan 0.000 0.430 51 E N 0.992 121.257 120.200 0.107 0.000 2.058 51 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 51 E C 1.842 178.493 176.600 0.086 0.000 0.997 51 E CA 1.464 57.953 56.400 0.149 0.000 0.801 51 E CB -0.058 29.753 29.700 0.185 0.000 0.746 51 E HN 0.291 nan 8.360 nan 0.000 0.450 52 I N 1.015 121.616 120.570 0.051 0.000 2.163 52 I HA -0.264 3.906 4.170 -0.001 0.000 0.240 52 I C 2.750 178.860 176.117 -0.011 0.000 1.081 52 I CA 1.300 62.601 61.300 0.002 0.000 1.353 52 I CB -0.505 37.481 38.000 -0.022 0.000 1.054 52 I HN 0.221 nan 8.210 nan 0.000 0.407 53 S N 1.562 117.264 115.700 0.003 0.000 2.370 53 S HA -0.153 4.317 4.470 -0.001 0.000 0.226 53 S C 1.983 176.585 174.600 0.003 0.000 1.033 53 S CA 1.150 59.351 58.200 0.002 0.000 1.011 53 S CB -0.932 62.275 63.200 0.012 0.000 0.852 53 S HN 0.394 nan 8.310 nan 0.000 0.457 54 L N -0.135 121.098 121.223 0.016 0.000 2.095 54 L HA 0.085 4.424 4.340 -0.001 0.000 0.204 54 L C 2.492 179.317 176.870 -0.076 0.000 1.080 54 L CA 0.469 55.315 54.840 0.011 0.000 0.759 54 L CB -0.514 41.596 42.059 0.085 0.000 0.914 54 L HN 0.268 nan 8.230 nan 0.000 0.439 55 L N 0.124 121.270 121.223 -0.128 0.000 2.201 55 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 55 L C 2.441 179.240 176.870 -0.119 0.000 1.105 55 L CA 1.580 56.292 54.840 -0.213 0.000 0.775 55 L CB -0.895 41.065 42.059 -0.165 0.000 0.913 55 L HN 0.153 nan 8.230 nan 0.000 0.440 56 K N -0.234 120.122 120.400 -0.072 0.000 2.283 56 K HA -0.123 4.196 4.320 -0.001 0.000 0.202 56 K C 1.681 178.264 176.600 -0.029 0.000 1.048 56 K CA 0.790 57.046 56.287 -0.051 0.000 0.948 56 K CB 0.234 32.710 32.500 -0.040 0.000 0.742 56 K HN 0.480 nan 8.250 nan 0.000 0.458 57 E N -0.032 120.155 120.200 -0.021 0.000 2.299 57 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 57 E C 0.039 176.651 176.600 0.020 0.000 0.998 57 E CA 0.240 56.647 56.400 0.012 0.000 0.851 57 E CB 0.270 29.987 29.700 0.028 0.000 0.795 57 E HN 0.151 nan 8.360 nan 0.000 0.492 58 L N 2.198 123.410 121.223 -0.017 0.000 2.283 58 L HA 0.267 4.606 4.340 -0.001 0.000 0.281 58 L C -0.158 176.687 176.870 -0.042 0.000 1.033 58 L CA -0.371 54.487 54.840 0.030 0.000 0.848 58 L CB 0.734 42.771 42.059 -0.037 0.000 1.226 58 L HN -0.044 nan 8.230 nan 0.000 0.429 59 N N 3.215 121.890 118.700 -0.042 0.000 2.511 59 N HA 0.282 5.022 4.740 -0.001 0.000 0.249 59 N C -1.457 173.794 175.510 -0.432 0.000 0.971 59 N CA -0.413 52.536 53.050 -0.168 0.000 0.938 59 N CB 0.926 39.366 38.487 -0.078 0.000 1.131 59 N HN 0.635 nan 8.380 nan 0.000 0.505 60 H N 2.676 121.414 119.070 -0.552 0.000 3.079 60 H HA 0.330 4.886 4.556 -0.001 0.000 0.356 60 H C -2.090 173.025 175.328 -0.355 0.000 1.221 60 H CA -1.028 54.622 56.048 -0.663 0.000 1.185 60 H CB 1.924 31.015 29.762 -1.119 0.000 1.882 60 H HN 0.269 nan 8.280 nan 0.000 0.543 61 P HA -0.053 nan 4.420 nan 0.000 0.219 61 P C -0.266 176.948 177.300 -0.143 0.000 1.146 61 P CA 1.268 64.139 63.100 -0.383 0.000 0.808 61 P CB 0.205 31.651 31.700 -0.423 0.000 0.779 62 N N -1.069 117.706 118.700 0.124 0.000 2.273 62 N HA 0.231 4.970 4.740 -0.001 0.000 0.231 62 N C -0.214 175.337 175.510 0.068 0.000 1.134 62 N CA -0.066 53.051 53.050 0.112 0.000 0.856 62 N CB 0.172 38.714 38.487 0.092 0.000 1.068 62 N HN 0.132 nan 8.380 nan 0.000 0.510 63 I N 0.532 121.133 120.570 0.051 0.000 2.466 63 I HA 0.186 4.356 4.170 -0.001 0.000 0.289 63 I C -0.167 175.938 176.117 -0.019 0.000 1.026 63 I CA -1.172 60.140 61.300 0.020 0.000 1.078 63 I CB 2.190 40.175 38.000 -0.025 0.000 1.249 63 I HN -0.162 nan 8.210 nan 0.000 0.429 64 V N 7.453 127.370 119.914 0.005 0.000 2.644 64 V HA -0.034 4.085 4.120 -0.001 0.000 0.305 64 V C 0.481 176.617 176.094 0.070 0.000 1.053 64 V CA 0.451 62.761 62.300 0.016 0.000 1.186 64 V CB 0.341 32.150 31.823 -0.023 0.000 0.895 64 V HN 0.645 nan 8.190 nan 0.000 0.490 65 K N 5.318 125.766 120.400 0.080 0.000 2.322 65 K HA 0.294 4.613 4.320 -0.001 0.000 0.283 65 K C -0.505 176.166 176.600 0.119 0.000 1.042 65 K CA -0.470 55.851 56.287 0.055 0.000 0.958 65 K CB 0.998 33.510 32.500 0.021 0.000 0.984 65 K HN 0.602 nan 8.250 nan 0.000 0.473 66 L N 5.403 126.625 121.223 -0.002 0.000 2.264 66 L HA 0.168 4.507 4.340 -0.001 0.000 0.289 66 L C 0.384 177.162 176.870 -0.154 0.000 1.044 66 L CA 0.267 54.983 54.840 -0.207 0.000 0.807 66 L CB 0.727 42.621 42.059 -0.274 0.000 1.192 66 L HN 0.727 nan 8.230 nan 0.000 0.425 67 L N 2.724 123.851 121.223 -0.159 0.000 2.127 67 L HA 0.270 4.610 4.340 -0.001 0.000 0.203 67 L C 0.121 176.948 176.870 -0.072 0.000 1.080 67 L CA 0.542 55.338 54.840 -0.072 0.000 0.768 67 L CB -0.079 41.968 42.059 -0.019 0.000 0.924 67 L HN 0.672 nan 8.230 nan 0.000 0.444 68 D N -2.299 118.029 120.400 -0.120 0.000 2.694 68 D HA 0.373 5.012 4.640 -0.001 0.000 0.260 68 D C -1.592 174.651 176.300 -0.096 0.000 1.250 68 D CA -0.196 53.766 54.000 -0.064 0.000 0.763 68 D CB 2.496 43.303 40.800 0.012 0.000 1.311 68 D HN -0.341 nan 8.370 nan 0.000 0.420 69 V N 2.252 122.146 119.914 -0.034 0.000 2.623 69 V HA 0.535 4.654 4.120 -0.001 0.000 0.304 69 V C -0.291 175.845 176.094 0.070 0.000 1.054 69 V CA -0.563 61.732 62.300 -0.008 0.000 0.882 69 V CB 1.712 33.516 31.823 -0.031 0.000 1.002 69 V HN 0.439 nan 8.190 nan 0.000 0.424 70 I N 4.671 125.319 120.570 0.130 0.000 2.382 70 I HA 0.464 4.634 4.170 -0.001 0.000 0.286 70 I C -0.859 175.414 176.117 0.260 0.000 1.002 70 I CA -0.447 60.961 61.300 0.181 0.000 1.135 70 I CB 1.314 39.419 38.000 0.175 0.000 1.288 70 I HN 0.720 nan 8.210 nan 0.000 0.448 71 H N 5.426 124.551 119.070 0.091 0.000 2.970 71 H HA 0.565 5.120 4.556 -0.001 0.000 0.315 71 H C -0.744 174.622 175.328 0.064 0.000 0.992 71 H CA -0.520 55.570 56.048 0.070 0.000 1.363 71 H CB 1.089 30.877 29.762 0.043 0.000 1.532 71 H HN 0.674 nan 8.280 nan 0.000 0.514 72 T N 0.113 114.614 114.554 -0.089 0.000 2.676 72 T HA 0.246 4.595 4.350 -0.001 0.000 0.269 72 T C 1.092 175.689 174.700 -0.172 0.000 0.952 72 T CA -0.615 61.401 62.100 -0.140 0.000 1.040 72 T CB 1.326 70.191 68.868 -0.006 0.000 1.352 72 T HN 0.550 nan 8.240 nan 0.000 0.554 73 E N 0.508 120.648 120.200 -0.101 0.000 2.058 73 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 73 E C 1.427 178.003 176.600 -0.039 0.000 0.997 73 E CA 1.657 58.010 56.400 -0.078 0.000 0.801 73 E CB -0.120 29.554 29.700 -0.042 0.000 0.746 73 E HN 0.610 nan 8.360 nan 0.000 0.450 74 N N -0.108 118.585 118.700 -0.012 0.000 2.282 74 N HA 0.063 4.802 4.740 -0.001 0.000 0.185 74 N C -0.264 175.249 175.510 0.004 0.000 1.099 74 N CA 0.276 53.327 53.050 0.003 0.000 0.878 74 N CB 0.898 39.392 38.487 0.012 0.000 0.993 74 N HN -0.035 nan 8.380 nan 0.000 0.481 75 K N 0.647 121.057 120.400 0.017 0.000 2.502 75 K HA 0.484 4.803 4.320 -0.001 0.000 0.257 75 K C -1.471 175.148 176.600 0.033 0.000 0.938 75 K CA -0.472 55.808 56.287 -0.013 0.000 0.819 75 K CB 2.982 35.509 32.500 0.046 0.000 1.333 75 K HN -0.130 nan 8.250 nan 0.000 0.434 76 L N 3.461 124.639 121.223 -0.075 0.000 2.406 76 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 76 L C -1.778 175.026 176.870 -0.111 0.000 0.980 76 L CA -0.716 54.141 54.840 0.029 0.000 0.831 76 L CB 1.048 43.134 42.059 0.044 0.000 1.253 76 L HN 0.713 nan 8.230 nan 0.000 0.406 77 Y N 4.532 124.868 120.300 0.060 0.000 2.361 77 Y HA 0.457 5.007 4.550 -0.000 0.000 0.337 77 Y C -0.216 175.673 175.900 -0.019 0.000 0.965 77 Y CA -0.652 57.466 58.100 0.029 0.000 1.091 77 Y CB 2.231 40.691 38.460 -0.001 0.000 1.182 77 Y HN 0.333 nan 8.280 nan 0.000 0.450 78 L N 4.660 125.958 121.223 0.124 0.000 2.289 78 L HA 0.549 4.889 4.340 -0.001 0.000 0.285 78 L C -0.762 176.023 176.870 -0.142 0.000 1.049 78 L CA -1.120 53.672 54.840 -0.082 0.000 0.804 78 L CB 1.291 43.283 42.059 -0.111 0.000 1.195 78 L HN 0.325 nan 8.230 nan 0.000 0.428 79 V N 3.993 123.726 119.914 -0.301 0.000 2.328 79 V HA 0.390 4.509 4.120 -0.001 0.000 0.278 79 V C -0.289 175.602 176.094 -0.339 0.000 1.021 79 V CA -0.264 61.884 62.300 -0.252 0.000 0.838 79 V CB 0.976 32.670 31.823 -0.214 0.000 0.999 79 V HN 0.398 nan 8.190 nan 0.000 0.447 80 F N 2.305 122.260 119.950 0.008 0.000 2.507 80 F HA 0.465 4.991 4.527 -0.001 0.000 0.327 80 F C 0.835 176.666 175.800 0.052 0.000 1.068 80 F CA -1.030 56.984 58.000 0.023 0.000 0.965 80 F CB 1.362 40.376 39.000 0.024 0.000 1.192 80 F HN 0.634 nan 8.300 nan 0.000 0.476 81 E N 1.372 121.720 120.200 0.247 0.000 2.481 81 E HA -0.043 4.307 4.350 -0.001 0.000 0.263 81 E C -1.125 175.611 176.600 0.226 0.000 0.992 81 E CA -0.164 56.351 56.400 0.192 0.000 0.938 81 E CB 0.547 30.320 29.700 0.121 0.000 0.933 81 E HN 0.516 nan 8.360 nan 0.000 0.453 82 F N 3.285 123.285 119.950 0.082 0.000 2.396 82 F HA 0.438 4.965 4.527 -0.001 0.000 0.343 82 F C -0.986 174.844 175.800 0.050 0.000 1.104 82 F CA -0.592 57.450 58.000 0.070 0.000 1.161 82 F CB 0.586 39.629 39.000 0.072 0.000 1.146 82 F HN 0.395 nan 8.300 nan 0.000 0.522 83 L N 5.468 126.196 121.223 -0.824 0.000 2.371 83 L HA 0.284 4.624 4.340 -0.001 0.000 0.262 83 L C 0.650 176.935 176.870 -0.974 0.000 1.006 83 L CA -0.698 53.779 54.840 -0.605 0.000 0.818 83 L CB 2.095 43.938 42.059 -0.359 0.000 1.354 83 L HN 0.712 nan 8.230 nan 0.000 0.415 84 H N 0.819 119.546 119.070 -0.573 0.000 2.586 84 H HA 0.296 4.851 4.556 -0.001 0.000 0.273 84 H C -0.519 174.685 175.328 -0.207 0.000 0.997 84 H CA -0.015 55.792 56.048 -0.401 0.000 1.177 84 H CB 1.054 30.794 29.762 -0.037 0.000 1.471 84 H HN 0.690 nan 8.280 nan 0.000 0.538 85 Q N 0.644 120.256 119.800 -0.314 0.000 2.943 85 Q HA 0.167 4.506 4.340 -0.001 0.000 0.305 85 Q C -2.034 173.839 176.000 -0.212 0.000 0.873 85 Q CA -0.945 54.751 55.803 -0.178 0.000 0.773 85 Q CB 0.930 29.615 28.738 -0.088 0.000 1.501 85 Q HN 0.264 nan 8.270 nan 0.000 0.442 86 D N -0.031 120.296 120.400 -0.122 0.000 2.277 86 D HA 0.318 4.957 4.640 -0.001 0.000 0.250 86 D C 0.546 176.812 176.300 -0.057 0.000 1.032 86 D CA -0.879 53.050 54.000 -0.119 0.000 0.947 86 D CB 1.188 41.929 40.800 -0.098 0.000 1.159 86 D HN 0.480 nan 8.370 nan 0.000 0.460 87 L N 0.923 122.102 121.223 -0.073 0.000 2.083 87 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 87 L C 2.045 178.957 176.870 0.069 0.000 1.083 87 L CA 1.885 56.732 54.840 0.012 0.000 0.752 87 L CB -0.847 41.175 42.059 -0.062 0.000 0.899 87 L HN 0.651 nan 8.230 nan 0.000 0.433 88 K N -0.242 120.171 120.400 0.022 0.000 2.032 88 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 88 K C 2.170 178.808 176.600 0.065 0.000 1.048 88 K CA 1.814 58.127 56.287 0.044 0.000 0.927 88 K CB -0.161 32.357 32.500 0.030 0.000 0.712 88 K HN 0.100 nan 8.250 nan 0.000 0.441 89 K N -0.597 119.845 120.400 0.071 0.000 2.097 89 K HA -0.030 4.290 4.320 -0.001 0.000 0.205 89 K C 1.793 178.484 176.600 0.152 0.000 1.050 89 K CA 1.144 57.486 56.287 0.092 0.000 0.938 89 K CB -0.414 32.136 32.500 0.083 0.000 0.718 89 K HN 0.174 nan 8.250 nan 0.000 0.442 90 F N 0.794 120.746 119.950 0.004 0.000 2.134 90 F HA -0.112 4.414 4.527 -0.001 0.000 0.299 90 F C 1.747 177.568 175.800 0.036 0.000 1.097 90 F CA 1.456 59.471 58.000 0.024 0.000 1.264 90 F CB -0.222 38.793 39.000 0.025 0.000 1.001 90 F HN -0.031 nan 8.300 nan 0.000 0.479 91 M N -0.190 119.381 119.600 -0.049 0.000 2.159 91 M HA -0.217 4.262 4.480 -0.001 0.000 0.263 91 M C 1.761 178.001 176.300 -0.099 0.000 1.063 91 M CA 1.785 57.006 55.300 -0.132 0.000 1.110 91 M CB -0.511 32.074 32.600 -0.024 0.000 1.374 91 M HN -0.016 nan 8.290 nan 0.000 0.411 92 D N 0.452 120.836 120.400 -0.026 0.000 2.097 92 D HA -0.073 4.567 4.640 -0.001 0.000 0.197 92 D C 1.982 178.264 176.300 -0.029 0.000 0.984 92 D CA 1.652 55.646 54.000 -0.010 0.000 0.826 92 D CB -0.246 40.569 40.800 0.025 0.000 0.973 92 D HN 0.334 nan 8.370 nan 0.000 0.460 93 A N 0.119 122.930 122.820 -0.015 0.000 2.067 93 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 93 A C 2.074 179.605 177.584 -0.089 0.000 1.158 93 A CA 1.187 53.217 52.037 -0.012 0.000 0.661 93 A CB -0.055 18.989 19.000 0.073 0.000 0.801 93 A HN 0.121 nan 8.150 nan 0.000 0.452 94 S N -0.596 114.990 115.700 -0.190 0.000 2.540 94 S HA 0.498 4.967 4.470 -0.001 0.000 0.218 94 S C 0.784 175.282 174.600 -0.170 0.000 0.977 94 S CA 0.119 58.169 58.200 -0.250 0.000 0.918 94 S CB 0.035 62.927 63.200 -0.514 0.000 0.806 94 S HN 0.706 nan 8.310 nan 0.000 0.496 95 A N 1.161 123.909 122.820 -0.119 0.000 2.445 95 A HA 0.651 4.970 4.320 -0.001 0.000 0.242 95 A C 0.842 178.381 177.584 -0.075 0.000 1.075 95 A CA 0.170 52.155 52.037 -0.088 0.000 0.777 95 A CB 0.046 19.010 19.000 -0.059 0.000 1.013 95 A HN 0.854 nan 8.150 nan 0.000 0.493 96 L N 0.425 121.608 121.223 -0.067 0.000 2.001 96 L HA -0.258 4.082 4.340 -0.001 0.000 0.497 96 L C 1.546 178.383 176.870 -0.055 0.000 0.721 96 L CA 2.639 57.446 54.840 -0.055 0.000 3.287 96 L CB -1.262 40.767 42.059 -0.051 0.000 0.626 96 L HN 0.912 nan 8.230 nan 0.000 0.787 97 T N -1.034 113.480 114.554 -0.066 0.000 3.010 97 T HA 0.587 4.936 4.350 -0.001 0.000 0.252 97 T C 1.300 175.960 174.700 -0.067 0.000 1.047 97 T CA 1.022 63.085 62.100 -0.061 0.000 1.140 97 T CB -0.115 68.714 68.868 -0.065 0.000 0.885 97 T HN 2.127 nan 8.240 nan 0.000 0.464 98 G N 1.529 110.274 108.800 -0.093 0.000 2.767 98 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.686 98 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.686 98 G C -0.518 174.315 174.900 -0.113 0.000 1.213 98 G CA -0.725 44.315 45.100 -0.099 0.000 0.803 98 G HN 0.652 nan 8.290 nan 0.000 0.603 99 I N 3.051 123.538 120.570 -0.139 0.000 2.683 99 I HA 0.124 4.294 4.170 -0.001 0.000 0.286 99 I C -1.360 174.742 176.117 -0.025 0.000 1.175 99 I CA -1.223 60.011 61.300 -0.109 0.000 1.429 99 I CB 0.538 38.487 38.000 -0.084 0.000 1.371 99 I HN 0.267 nan 8.210 nan 0.000 0.569 100 P HA -0.031 nan 4.420 nan 0.000 0.266 100 P C 0.828 178.137 177.300 0.015 0.000 1.195 100 P CA -0.324 62.781 63.100 0.007 0.000 0.768 100 P CB 0.630 32.337 31.700 0.012 0.000 0.838 101 L N 4.722 125.960 121.223 0.026 0.000 2.043 101 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 101 L C -0.726 176.163 176.870 0.032 0.000 1.075 101 L CA 2.825 57.701 54.840 0.059 0.000 0.752 101 L CB -2.318 39.777 42.059 0.059 0.000 0.891 101 L HN 0.382 nan 8.230 nan 0.000 0.432 102 P HA -0.153 nan 4.420 nan 0.000 0.218 102 P C 1.844 179.097 177.300 -0.078 0.000 1.149 102 P CA 0.930 63.996 63.100 -0.056 0.000 0.817 102 P CB 0.010 31.677 31.700 -0.056 0.000 0.785 103 L N -0.897 120.269 121.223 -0.095 0.000 2.131 103 L HA 0.003 4.343 4.340 -0.001 0.000 0.206 103 L C 2.173 178.882 176.870 -0.269 0.000 1.087 103 L CA 1.385 56.079 54.840 -0.244 0.000 0.767 103 L CB -1.156 40.774 42.059 -0.216 0.000 0.917 103 L HN -0.174 nan 8.230 nan 0.000 0.441 104 I N -0.050 120.499 120.570 -0.036 0.000 2.151 104 I HA -0.389 3.781 4.170 -0.001 0.000 0.243 104 I C 2.567 178.782 176.117 0.162 0.000 1.080 104 I CA 1.968 63.344 61.300 0.128 0.000 1.339 104 I CB -0.439 37.688 38.000 0.213 0.000 1.039 104 I HN 0.333 nan 8.210 nan 0.000 0.409 105 K N 0.435 120.909 120.400 0.123 0.000 2.057 105 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 105 K C 2.355 179.078 176.600 0.204 0.000 1.050 105 K CA 1.724 58.105 56.287 0.157 0.000 0.935 105 K CB -0.102 32.329 32.500 -0.115 0.000 0.715 105 K HN 0.139 nan 8.250 nan 0.000 0.439 106 S N -0.511 115.232 115.700 0.071 0.000 2.356 106 S HA -0.150 4.319 4.470 -0.001 0.000 0.223 106 S C 1.878 176.622 174.600 0.241 0.000 1.032 106 S CA 0.972 59.233 58.200 0.101 0.000 1.005 106 S CB -0.370 62.814 63.200 -0.027 0.000 0.867 106 S HN 0.399 nan 8.310 nan 0.000 0.449 107 Y N 1.170 121.530 120.300 0.101 0.000 2.145 107 Y HA 0.010 4.560 4.550 -0.001 0.000 0.286 107 Y C 2.306 178.230 175.900 0.040 0.000 1.145 107 Y CA 0.466 58.602 58.100 0.060 0.000 1.148 107 Y CB -1.323 37.179 38.460 0.069 0.000 0.981 107 Y HN 0.276 nan 8.280 nan 0.000 0.507 108 L N -0.686 120.677 121.223 0.234 0.000 2.013 108 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 108 L C 2.288 179.195 176.870 0.061 0.000 1.073 108 L CA 1.666 56.580 54.840 0.123 0.000 0.753 108 L CB -1.231 40.863 42.059 0.059 0.000 0.890 108 L HN 0.153 nan 8.230 nan 0.000 0.432 109 F N 0.165 120.016 119.950 -0.164 0.000 2.075 109 F HA -0.255 4.272 4.527 -0.001 0.000 0.297 109 F C 2.533 178.168 175.800 -0.275 0.000 1.113 109 F CA 2.056 59.723 58.000 -0.555 0.000 1.218 109 F CB -0.522 38.172 39.000 -0.510 0.000 0.984 109 F HN 0.238 nan 8.300 nan 0.000 0.472 110 Q N 0.019 119.753 119.800 -0.109 0.000 2.084 110 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 110 Q C 2.377 178.282 176.000 -0.159 0.000 0.978 110 Q CA 1.884 57.598 55.803 -0.148 0.000 0.844 110 Q CB -0.351 28.396 28.738 0.014 0.000 0.898 110 Q HN 0.466 nan 8.270 nan 0.000 0.426 111 L N 0.212 121.365 121.223 -0.117 0.000 2.056 111 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 111 L C 2.281 179.048 176.870 -0.171 0.000 1.078 111 L CA 0.860 55.619 54.840 -0.134 0.000 0.749 111 L CB -0.371 41.624 42.059 -0.107 0.000 0.901 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -0.763 120.347 121.223 -0.189 0.000 2.083 112 L HA -0.242 4.098 4.340 -0.001 0.000 0.209 112 L C 2.706 179.427 176.870 -0.249 0.000 1.083 112 L CA 1.270 55.993 54.840 -0.196 0.000 0.752 112 L CB -0.453 41.493 42.059 -0.187 0.000 0.899 112 L HN 0.337 nan 8.230 nan 0.000 0.433 113 Q N -0.437 119.163 119.800 -0.333 0.000 2.084 113 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 113 Q C 2.347 178.128 176.000 -0.366 0.000 0.978 113 Q CA 1.442 57.067 55.803 -0.296 0.000 0.844 113 Q CB -0.431 28.148 28.738 -0.265 0.000 0.898 113 Q HN 0.614 nan 8.270 nan 0.000 0.426 114 G N 1.050 109.648 108.800 -0.338 0.000 2.446 114 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 114 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 114 G C 1.392 176.144 174.900 -0.247 0.000 1.168 114 G CA 0.470 45.342 45.100 -0.381 0.000 0.771 114 G HN 0.189 nan 8.290 nan 0.000 0.551 115 L N 0.413 121.493 121.223 -0.239 0.000 2.056 115 L HA -0.034 4.305 4.340 -0.001 0.000 0.207 115 L C 3.411 180.045 176.870 -0.394 0.000 1.078 115 L CA 1.117 55.755 54.840 -0.336 0.000 0.749 115 L CB -0.380 41.463 42.059 -0.359 0.000 0.901 115 L HN 0.347 nan 8.230 nan 0.000 0.433 116 A N -0.467 122.219 122.820 -0.224 0.000 1.940 116 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 116 A C 2.102 179.686 177.584 0.001 0.000 1.176 116 A CA 1.601 53.589 52.037 -0.081 0.000 0.631 116 A CB -0.843 18.133 19.000 -0.040 0.000 0.814 116 A HN 0.420 nan 8.150 nan 0.000 0.446 117 F N 0.310 120.140 119.950 -0.200 0.000 2.075 117 F HA -0.245 4.281 4.527 -0.001 0.000 0.297 117 F C 2.602 178.415 175.800 0.021 0.000 1.113 117 F CA 1.805 59.729 58.000 -0.127 0.000 1.218 117 F CB -0.559 38.189 39.000 -0.420 0.000 0.984 117 F HN 0.321 nan 8.300 nan 0.000 0.472 118 C N -0.123 119.255 119.300 0.131 0.000 2.398 118 C HA -0.258 4.202 4.460 -0.001 0.000 0.276 118 C C 2.675 177.826 174.990 0.267 0.000 1.222 118 C CA 1.753 60.887 59.018 0.194 0.000 1.746 118 C CB -1.813 26.066 27.740 0.231 0.000 2.039 118 C HN 0.544 nan 8.230 nan 0.000 0.470 119 H N 0.607 119.794 119.070 0.195 0.000 2.389 119 H HA -0.110 4.445 4.556 -0.001 0.000 0.299 119 H C 2.440 177.859 175.328 0.151 0.000 1.081 119 H CA 1.420 57.636 56.048 0.280 0.000 1.345 119 H CB -0.075 29.821 29.762 0.224 0.000 1.393 119 H HN 0.608 nan 8.280 nan 0.000 0.520 120 S N 0.319 116.113 115.700 0.156 0.000 2.481 120 S HA -0.129 4.340 4.470 -0.001 0.000 0.231 120 S C 0.918 175.348 174.600 -0.282 0.000 0.996 120 S CA 0.846 59.020 58.200 -0.044 0.000 0.942 120 S CB -0.214 62.932 63.200 -0.089 0.000 0.768 120 S HN 0.483 nan 8.310 nan 0.000 0.520 121 H N 1.870 120.799 119.070 -0.235 0.000 2.524 121 H HA 0.393 4.948 4.556 -0.001 0.000 0.299 121 H C 0.546 175.724 175.328 -0.250 0.000 1.074 121 H CA 0.053 55.950 56.048 -0.252 0.000 1.115 121 H CB -0.025 29.563 29.762 -0.290 0.000 1.522 121 H HN 0.526 nan 8.280 nan 0.000 0.543 122 R N -1.886 118.395 120.500 -0.364 0.000 3.627 122 R HA -0.152 4.188 4.340 -0.001 0.000 0.281 122 R C -1.552 174.428 176.300 -0.533 0.000 1.140 122 R CA 0.634 56.142 56.100 -0.988 0.000 0.761 122 R CB -3.189 26.617 30.300 -0.824 0.000 1.181 122 R HN 0.124 nan 8.270 nan 0.000 0.472 123 V N 1.236 121.214 119.914 0.107 0.000 2.409 123 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 123 V C 0.471 176.920 176.094 0.592 0.000 1.020 123 V CA -0.796 61.713 62.300 0.348 0.000 0.848 123 V CB 1.763 33.766 31.823 0.299 0.000 0.990 123 V HN 0.294 nan 8.190 nan 0.000 0.430 124 L N 4.083 125.602 121.223 0.493 0.000 2.309 124 L HA 0.481 4.821 4.340 -0.001 0.000 0.282 124 L C 1.267 178.207 176.870 0.116 0.000 1.036 124 L CA -0.609 54.395 54.840 0.273 0.000 0.806 124 L CB 1.413 43.496 42.059 0.039 0.000 1.220 124 L HN 0.749 nan 8.230 nan 0.000 0.429 125 H N 4.291 123.355 119.070 -0.010 0.000 2.355 125 H HA 0.035 4.590 4.556 -0.001 0.000 0.303 125 H C 0.835 176.022 175.328 -0.234 0.000 1.061 125 H CA 1.331 57.247 56.048 -0.220 0.000 1.368 125 H CB 0.590 30.153 29.762 -0.332 0.000 1.412 125 H HN 0.636 nan 8.280 nan 0.000 0.523 126 R N -0.531 119.944 120.500 -0.041 0.000 3.953 126 R HA -0.205 4.134 4.340 -0.001 0.000 0.448 126 R C -0.372 175.911 176.300 -0.029 0.000 1.016 126 R CA 1.392 57.408 56.100 -0.140 0.000 1.398 126 R CB -1.660 28.385 30.300 -0.425 0.000 2.021 126 R HN 0.335 nan 8.270 nan 0.000 0.538 127 D N 0.346 120.833 120.400 0.145 0.000 2.940 127 D HA 0.253 4.893 4.640 -0.001 0.000 0.366 127 D C -0.616 175.738 176.300 0.090 0.000 1.446 127 D CA -0.251 53.802 54.000 0.088 0.000 0.780 127 D CB 0.344 41.134 40.800 -0.018 0.000 1.206 127 D HN 0.114 nan 8.370 nan 0.000 0.454 128 L N 1.890 123.103 121.223 -0.017 0.000 2.410 128 L HA 0.283 4.623 4.340 -0.001 0.000 0.273 128 L C 0.563 177.257 176.870 -0.292 0.000 1.144 128 L CA 0.404 55.093 54.840 -0.252 0.000 0.863 128 L CB 0.281 42.173 42.059 -0.279 0.000 1.140 128 L HN 0.123 nan 8.230 nan 0.000 0.463 129 K N 2.586 122.761 120.400 -0.374 0.000 2.575 129 K HA 0.443 4.762 4.320 -0.001 0.000 0.279 129 K C -2.793 173.584 176.600 -0.371 0.000 0.969 129 K CA -1.594 54.342 56.287 -0.585 0.000 0.868 129 K CB 1.813 34.095 32.500 -0.363 0.000 1.457 129 K HN -0.094 nan 8.250 nan 0.000 0.426 130 P HA -0.212 nan 4.420 nan 0.000 0.219 130 P C 0.638 177.858 177.300 -0.133 0.000 1.146 130 P CA 1.284 64.282 63.100 -0.169 0.000 0.808 130 P CB 0.078 31.743 31.700 -0.059 0.000 0.779 131 Q N -1.292 118.439 119.800 -0.114 0.000 2.437 131 Q HA -0.031 4.308 4.340 -0.001 0.000 0.210 131 Q C 0.591 176.504 176.000 -0.144 0.000 0.972 131 Q CA 0.821 56.567 55.803 -0.095 0.000 0.903 131 Q CB -0.696 28.008 28.738 -0.055 0.000 0.967 131 Q HN 0.322 nan 8.270 nan 0.000 0.486 132 N N 0.430 119.024 118.700 -0.177 0.000 2.214 132 N HA 0.245 4.984 4.740 -0.001 0.000 0.214 132 N C -0.693 174.687 175.510 -0.217 0.000 1.132 132 N CA 0.150 53.080 53.050 -0.199 0.000 0.856 132 N CB 0.822 39.204 38.487 -0.176 0.000 1.020 132 N HN 0.173 nan 8.380 nan 0.000 0.509 133 L N 1.359 122.453 121.223 -0.216 0.000 2.319 133 L HA 0.505 4.845 4.340 -0.001 0.000 0.281 133 L C -0.555 176.173 176.870 -0.236 0.000 1.005 133 L CA -0.495 54.206 54.840 -0.232 0.000 0.828 133 L CB 1.748 43.664 42.059 -0.239 0.000 1.227 133 L HN -0.236 nan 8.230 nan 0.000 0.415 134 L N 5.186 126.262 121.223 -0.245 0.000 2.334 134 L HA 0.661 5.001 4.340 -0.001 0.000 0.276 134 L C -0.183 176.506 176.870 -0.302 0.000 1.014 134 L CA -0.733 53.950 54.840 -0.262 0.000 0.815 134 L CB 2.049 43.959 42.059 -0.248 0.000 1.268 134 L HN 0.561 nan 8.230 nan 0.000 0.428 135 I N -0.196 120.168 120.570 -0.343 0.000 2.846 135 I HA 0.670 4.840 4.170 -0.001 0.000 0.307 135 I C -0.960 174.940 176.117 -0.362 0.000 1.053 135 I CA -0.716 60.365 61.300 -0.365 0.000 1.050 135 I CB 2.204 39.940 38.000 -0.441 0.000 1.239 135 I HN 0.620 nan 8.210 nan 0.000 0.439 136 N N 0.480 119.029 118.700 -0.253 0.000 2.701 136 N HA 0.365 5.105 4.740 -0.001 0.000 0.290 136 N C 0.289 175.748 175.510 -0.086 0.000 1.338 136 N CA -0.301 52.657 53.050 -0.154 0.000 0.799 136 N CB 0.852 39.303 38.487 -0.060 0.000 1.491 136 N HN 0.711 nan 8.380 nan 0.000 0.540 137 T N -3.278 111.319 114.554 0.071 0.000 3.160 137 T HA 0.106 4.456 4.350 -0.001 0.000 0.257 137 T C 0.320 175.038 174.700 0.031 0.000 1.147 137 T CA 0.723 62.873 62.100 0.085 0.000 1.064 137 T CB -0.405 68.547 68.868 0.140 0.000 0.949 137 T HN 0.669 nan 8.240 nan 0.000 0.526 138 E N 0.561 120.772 120.200 0.019 0.000 2.501 138 E HA 0.423 4.773 4.350 -0.001 0.000 0.200 138 E C 1.299 177.909 176.600 0.017 0.000 1.016 138 E CA -0.046 56.363 56.400 0.015 0.000 0.921 138 E CB 0.404 30.112 29.700 0.014 0.000 1.034 138 E HN 0.531 nan 8.360 nan 0.000 0.468 139 G N 1.039 109.856 108.800 0.030 0.000 2.159 139 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.227 139 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.227 139 G C 0.341 175.335 174.900 0.157 0.000 0.986 139 G CA -0.109 45.038 45.100 0.077 0.000 0.651 139 G HN 0.435 nan 8.290 nan 0.000 0.523 140 A N -0.304 122.561 122.820 0.074 0.000 2.322 140 A HA 0.844 5.163 4.320 -0.001 0.000 0.269 140 A C 0.020 177.579 177.584 -0.042 0.000 1.094 140 A CA 0.150 52.208 52.037 0.036 0.000 0.807 140 A CB 0.948 19.936 19.000 -0.020 0.000 1.047 140 A HN 1.369 nan 8.150 nan 0.000 0.487 141 I N 0.373 120.884 120.570 -0.099 0.000 2.686 141 I HA 0.544 4.713 4.170 -0.001 0.000 0.295 141 I C -1.045 174.971 176.117 -0.169 0.000 1.114 141 I CA -0.601 60.543 61.300 -0.261 0.000 1.038 141 I CB 1.882 39.560 38.000 -0.538 0.000 1.238 141 I HN 0.713 nan 8.210 nan 0.000 0.420 142 K N 7.187 127.479 120.400 -0.180 0.000 2.498 142 K HA 0.504 4.823 4.320 -0.001 0.000 0.254 142 K C -1.470 175.060 176.600 -0.116 0.000 0.933 142 K CA -0.830 55.389 56.287 -0.114 0.000 0.806 142 K CB 2.589 35.035 32.500 -0.089 0.000 1.301 142 K HN 0.495 nan 8.250 nan 0.000 0.432 143 L N 2.269 123.458 121.223 -0.057 0.000 2.410 143 L HA 0.352 4.691 4.340 -0.001 0.000 0.273 143 L C 0.234 177.173 176.870 0.115 0.000 1.152 143 L CA 0.074 54.891 54.840 -0.038 0.000 0.855 143 L CB 0.767 42.846 42.059 0.033 0.000 1.129 143 L HN 0.808 nan 8.230 nan 0.000 0.463 144 A N 2.057 124.897 122.820 0.033 0.000 2.483 144 A HA 0.531 4.850 4.320 -0.001 0.000 0.286 144 A C -0.662 176.994 177.584 0.120 0.000 1.207 144 A CA -0.476 51.614 52.037 0.087 0.000 0.764 144 A CB 1.120 20.024 19.000 -0.160 0.000 1.341 144 A HN 0.703 nan 8.150 nan 0.000 0.428 145 D N -1.496 118.921 120.400 0.028 0.000 3.617 145 D HA -0.157 4.483 4.640 -0.001 0.000 0.226 145 D C -0.800 175.465 176.300 -0.058 0.000 1.125 145 D CA 0.687 54.659 54.000 -0.047 0.000 1.083 145 D CB -0.940 39.727 40.800 -0.221 0.000 0.833 145 D HN 0.415 nan 8.370 nan 0.000 0.399 146 F N 0.728 120.610 119.950 -0.113 0.000 2.713 146 F HA 0.340 4.866 4.527 -0.001 0.000 0.294 146 F C 2.188 177.903 175.800 -0.142 0.000 1.152 146 F CA 0.239 58.125 58.000 -0.190 0.000 1.385 146 F CB 0.468 39.441 39.000 -0.045 0.000 0.981 146 F HN 0.375 nan 8.300 nan 0.000 0.514 147 G N -0.198 108.592 108.800 -0.018 0.000 2.448 147 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.219 147 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.219 147 G C 1.449 176.338 174.900 -0.018 0.000 1.127 147 G CA 0.599 45.709 45.100 0.016 0.000 0.766 147 G HN 0.412 nan 8.290 nan 0.000 0.552 148 L N 0.499 121.649 121.223 -0.122 0.000 2.693 148 L HA 0.423 4.763 4.340 -0.001 0.000 0.235 148 L C 1.544 178.303 176.870 -0.185 0.000 1.127 148 L CA -0.504 54.261 54.840 -0.127 0.000 0.914 148 L CB 0.326 42.288 42.059 -0.161 0.000 1.193 148 L HN 0.173 nan 8.230 nan 0.000 0.502 149 A N 0.938 123.634 122.820 -0.206 0.000 2.483 149 A HA 0.410 4.729 4.320 -0.001 0.000 0.238 149 A C 0.016 177.602 177.584 0.002 0.000 1.070 149 A CA 0.209 52.165 52.037 -0.136 0.000 0.770 149 A CB 0.177 19.167 19.000 -0.016 0.000 1.008 149 A HN 0.172 nan 8.150 nan 0.000 0.497 150 R N 0.516 121.040 120.500 0.040 0.000 2.686 150 R HA 0.608 4.948 4.340 -0.001 0.000 0.286 150 R C -0.324 176.086 176.300 0.183 0.000 0.969 150 R CA -0.398 55.767 56.100 0.107 0.000 0.898 150 R CB 1.772 32.127 30.300 0.092 0.000 1.183 150 R HN 0.857 nan 8.270 nan 0.000 0.456 151 A N 2.647 125.556 122.820 0.149 0.000 2.401 151 A HA 0.383 4.702 4.320 -0.001 0.000 0.259 151 A C 0.182 177.874 177.584 0.179 0.000 1.103 151 A CA -0.307 51.799 52.037 0.115 0.000 0.789 151 A CB -0.332 18.695 19.000 0.045 0.000 1.035 151 A HN 0.717 nan 8.150 nan 0.000 0.491 152 F N 1.317 121.293 119.950 0.044 0.000 2.855 152 F HA 0.469 4.996 4.527 -0.001 0.000 0.317 152 F C 1.160 176.967 175.800 0.012 0.000 1.169 152 F CA -0.341 57.678 58.000 0.033 0.000 1.299 152 F CB -0.221 38.795 39.000 0.027 0.000 0.962 152 F HN 0.503 nan 8.300 nan 0.000 0.506 153 G N 0.848 109.613 108.800 -0.059 0.000 2.475 153 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.220 153 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.220 153 G C 0.444 175.356 174.900 0.020 0.000 1.125 153 G CA 1.093 46.157 45.100 -0.060 0.000 0.755 153 G HN 0.302 nan 8.290 nan 0.000 0.565 154 V N 0.686 120.639 119.914 0.065 0.000 2.769 154 V HA 0.397 4.517 4.120 -0.001 0.000 0.312 154 V C -2.196 173.959 176.094 0.102 0.000 1.061 154 V CA -1.717 60.621 62.300 0.063 0.000 0.931 154 V CB 2.410 34.269 31.823 0.059 0.000 1.010 154 V HN -0.044 nan 8.190 nan 0.000 0.433 155 P HA 0.110 nan 4.420 nan 0.000 0.268 155 P C -0.768 176.646 177.300 0.190 0.000 1.204 155 P CA 0.002 63.091 63.100 -0.019 0.000 0.768 155 P CB 0.338 31.731 31.700 -0.511 0.000 0.842 156 V N 5.342 125.422 119.914 0.278 0.000 2.427 156 V HA 0.143 4.263 4.120 -0.001 0.000 0.268 156 V C 1.031 177.434 176.094 0.514 0.000 1.046 156 V CA -0.228 62.298 62.300 0.376 0.000 0.970 156 V CB -0.089 31.930 31.823 0.327 0.000 1.001 156 V HN 0.467 nan 8.190 nan 0.000 0.476 157 R N 2.988 123.748 120.500 0.435 0.000 2.491 157 R HA 0.332 4.672 4.340 -0.001 0.000 0.283 157 R C 0.683 177.161 176.300 0.297 0.000 1.072 157 R CA -0.235 56.017 56.100 0.252 0.000 1.048 157 R CB 0.515 30.892 30.300 0.128 0.000 0.983 157 R HN 0.854 nan 8.270 nan 0.000 0.450 158 T N -0.708 113.869 114.554 0.039 0.000 2.868 158 T HA 0.144 4.493 4.350 -0.001 0.000 0.292 158 T C -0.242 174.607 174.700 0.249 0.000 1.028 158 T CA -0.424 61.694 62.100 0.030 0.000 1.059 158 T CB 0.514 69.187 68.868 -0.325 0.000 0.991 158 T HN 0.302 nan 8.240 nan 0.000 0.531 159 Y N 2.006 122.303 120.300 -0.004 0.000 2.700 159 Y HA 0.276 4.825 4.550 -0.001 0.000 0.333 159 Y C 2.160 178.018 175.900 -0.070 0.000 1.036 159 Y CA -1.358 56.748 58.100 0.010 0.000 1.287 159 Y CB -0.551 37.969 38.460 0.099 0.000 1.132 159 Y HN 1.016 nan 8.280 nan 0.000 0.510 160 T N -0.896 113.629 114.554 -0.048 0.000 2.654 160 T HA -0.325 4.024 4.350 -0.001 0.000 0.251 160 T C 0.434 174.978 174.700 -0.261 0.000 1.163 160 T CA 1.978 63.928 62.100 -0.250 0.000 1.136 160 T CB -0.613 67.968 68.868 -0.479 0.000 0.839 160 T HN 0.516 nan 8.240 nan 0.000 0.466 161 H N 2.020 121.144 119.070 0.091 0.000 2.680 161 H HA 0.652 5.208 4.556 0.000 0.000 0.260 161 H C -0.396 175.020 175.328 0.146 0.000 1.328 161 H CA -0.953 55.147 56.048 0.087 0.000 1.269 161 H CB 0.292 30.087 29.762 0.055 0.000 1.446 161 H HN 0.468 nan 8.280 nan 0.000 0.527 162 E N 1.950 122.286 120.200 0.228 0.000 2.265 162 E HA 0.051 4.400 4.350 -0.001 0.000 0.272 162 E C 0.267 176.960 176.600 0.155 0.000 1.067 162 E CA -0.083 56.434 56.400 0.195 0.000 0.900 162 E CB 0.831 30.605 29.700 0.124 0.000 1.017 162 E HN 0.274 nan 8.360 nan 0.000 0.431 163 V N 5.757 125.766 119.914 0.158 0.000 3.170 163 V HA 0.065 4.184 4.120 -0.001 0.000 0.354 163 V C 0.653 176.787 176.094 0.067 0.000 1.350 163 V CA 0.241 62.605 62.300 0.107 0.000 1.244 163 V CB 0.488 32.383 31.823 0.120 0.000 1.222 163 V HN 0.635 nan 8.190 nan 0.000 0.478 164 V N 0.109 120.060 119.914 0.061 0.000 3.650 164 V HA 0.300 4.419 4.120 -0.001 0.000 0.271 164 V C 0.699 176.831 176.094 0.063 0.000 1.281 164 V CA 1.427 63.750 62.300 0.039 0.000 1.120 164 V CB -0.091 31.754 31.823 0.037 0.000 0.856 164 V HN 0.814 nan 8.190 nan 0.000 0.443 165 T N -1.515 113.077 114.554 0.064 0.000 0.543 165 T HA -0.132 4.218 4.350 -0.001 0.000 0.774 165 T C -0.345 174.421 174.700 0.109 0.000 0.992 165 T CA 0.212 62.360 62.100 0.081 0.000 4.076 165 T CB -0.578 68.394 68.868 0.173 0.000 2.303 165 T HN 0.056 nan 8.240 nan 0.000 0.398 166 L N 3.353 124.621 121.223 0.076 0.000 2.262 166 L HA 0.419 4.759 4.340 -0.001 0.000 0.197 166 L C 1.916 178.932 176.870 0.244 0.000 1.073 166 L CA 1.398 56.320 54.840 0.136 0.000 0.800 166 L CB -0.522 41.617 42.059 0.132 0.000 0.987 166 L HN 0.856 nan 8.230 nan 0.000 0.470 167 W N -0.711 120.529 121.300 -0.100 0.000 2.421 167 W HA -0.150 4.509 4.660 -0.001 0.000 0.270 167 W C 1.508 177.812 176.519 -0.357 0.000 1.233 167 W CA 0.744 57.895 57.345 -0.324 0.000 1.226 167 W CB -0.802 28.257 29.460 -0.668 0.000 1.121 167 W HN 0.235 nan 8.180 nan 0.000 0.579 168 Y N -1.202 119.346 120.300 0.413 0.000 2.612 168 Y HA 0.293 4.843 4.550 -0.001 0.000 0.250 168 Y C 1.114 177.256 175.900 0.404 0.000 1.175 168 Y CA -0.886 57.448 58.100 0.391 0.000 1.205 168 Y CB -0.417 38.201 38.460 0.263 0.000 1.201 168 Y HN -0.359 nan 8.280 nan 0.000 0.532 169 R N 1.711 122.427 120.500 0.358 0.000 2.438 169 R HA 0.561 4.900 4.340 -0.001 0.000 0.287 169 R C 0.165 176.390 176.300 -0.124 0.000 1.077 169 R CA -0.190 56.012 56.100 0.170 0.000 1.034 169 R CB 0.520 30.876 30.300 0.093 0.000 0.993 169 R HN 0.242 nan 8.270 nan 0.000 0.459 170 A N 6.106 128.745 122.820 -0.303 0.000 2.407 170 A HA 0.240 4.560 4.320 -0.001 0.000 0.248 170 A C -1.654 175.551 177.584 -0.630 0.000 1.082 170 A CA -1.394 50.105 52.037 -0.897 0.000 0.785 170 A CB 0.221 19.003 19.000 -0.362 0.000 1.020 170 A HN 0.669 nan 8.150 nan 0.000 0.489 171 P HA -0.218 nan 4.420 nan 0.000 0.215 171 P C 1.197 178.551 177.300 0.091 0.000 1.153 171 P CA 1.713 64.669 63.100 -0.240 0.000 0.853 171 P CB 0.006 31.679 31.700 -0.045 0.000 0.788 172 E N 0.412 120.681 120.200 0.114 0.000 2.153 172 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 172 E C 2.040 178.698 176.600 0.097 0.000 0.988 172 E CA 1.106 57.694 56.400 0.314 0.000 0.811 172 E CB -1.192 28.668 29.700 0.268 0.000 0.746 172 E HN 0.301 nan 8.360 nan 0.000 0.466 173 I N 0.981 121.537 120.570 -0.023 0.000 2.286 173 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 173 I C 2.646 178.735 176.117 -0.046 0.000 1.104 173 I CA 0.723 61.974 61.300 -0.081 0.000 1.397 173 I CB -0.276 37.672 38.000 -0.088 0.000 1.072 173 I HN -0.010 nan 8.210 nan 0.000 0.417 174 L N 0.250 121.450 121.223 -0.039 0.000 2.131 174 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 174 L C 2.058 178.939 176.870 0.018 0.000 1.092 174 L CA 1.232 56.053 54.840 -0.031 0.000 0.759 174 L CB -0.355 41.655 42.059 -0.081 0.000 0.903 174 L HN 0.277 nan 8.230 nan 0.000 0.435 175 L N -0.495 120.771 121.223 0.072 0.000 2.612 175 L HA 0.193 4.533 4.340 -0.001 0.000 0.230 175 L C 1.194 178.094 176.870 0.050 0.000 1.140 175 L CA 0.424 55.328 54.840 0.107 0.000 0.896 175 L CB -0.135 42.010 42.059 0.143 0.000 1.065 175 L HN 0.420 nan 8.230 nan 0.000 0.447 176 G N -0.164 108.642 108.800 0.009 0.000 2.130 176 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 176 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 176 G C 0.398 175.265 174.900 -0.055 0.000 0.999 176 G CA -0.132 44.951 45.100 -0.028 0.000 0.686 176 G HN 0.427 nan 8.290 nan 0.000 0.515 177 C N -0.670 118.603 119.300 -0.045 0.000 2.703 177 C HA 0.646 5.106 4.460 -0.001 0.000 0.411 177 C C 1.994 176.900 174.990 -0.140 0.000 1.290 177 C CA 0.431 59.419 59.018 -0.051 0.000 2.054 177 C CB 1.022 28.773 27.740 0.019 0.000 2.732 177 C HN 0.555 nan 8.230 nan 0.000 0.650 178 K N 0.404 120.700 120.400 -0.173 0.000 2.103 178 K HA 0.036 4.356 4.320 -0.001 0.000 0.204 178 K C -0.277 176.030 176.600 -0.488 0.000 1.052 178 K CA 1.143 57.201 56.287 -0.381 0.000 0.945 178 K CB 0.002 32.177 32.500 -0.541 0.000 0.722 178 K HN 0.796 nan 8.250 nan 0.000 0.443 179 Y N -1.043 119.217 120.300 -0.067 0.000 2.499 179 Y HA 0.284 4.834 4.550 -0.000 0.000 0.347 179 Y C -0.529 175.313 175.900 -0.097 0.000 0.987 179 Y CA -1.326 56.750 58.100 -0.040 0.000 1.044 179 Y CB 0.975 39.446 38.460 0.018 0.000 1.245 179 Y HN -0.135 nan 8.280 nan 0.000 0.461 180 Y N 0.953 121.345 120.300 0.154 0.000 2.299 180 Y HA 0.455 5.005 4.550 -0.001 0.000 0.335 180 Y C 0.761 176.640 175.900 -0.036 0.000 1.287 180 Y CA 0.304 58.422 58.100 0.030 0.000 1.424 180 Y CB 1.282 39.731 38.460 -0.018 0.000 1.326 180 Y HN 0.622 nan 8.280 nan 0.000 0.567 181 S N -2.128 113.614 115.700 0.069 0.000 2.671 181 S HA 0.199 4.669 4.470 -0.001 0.000 0.277 181 S C 0.616 175.057 174.600 -0.264 0.000 1.165 181 S CA -0.231 57.871 58.200 -0.162 0.000 0.822 181 S CB 0.891 64.029 63.200 -0.103 0.000 1.150 181 S HN 0.757 nan 8.310 nan 0.000 0.479 182 T N -0.950 113.291 114.554 -0.521 0.000 2.760 182 T HA -0.170 4.180 4.350 -0.001 0.000 0.269 182 T C 2.034 176.600 174.700 -0.223 0.000 1.047 182 T CA 1.742 63.462 62.100 -0.634 0.000 1.139 182 T CB -1.256 67.029 68.868 -0.970 0.000 0.855 182 T HN 1.224 nan 8.240 nan 0.000 0.471 183 A N 1.625 124.385 122.820 -0.100 0.000 2.032 183 A HA 0.001 4.321 4.320 -0.001 0.000 0.221 183 A C 2.724 180.381 177.584 0.122 0.000 1.165 183 A CA 1.966 54.024 52.037 0.035 0.000 0.645 183 A CB -1.136 17.881 19.000 0.029 0.000 0.807 183 A HN 0.968 nan 8.150 nan 0.000 0.453 184 V N -2.426 117.553 119.914 0.108 0.000 2.548 184 V HA -0.133 3.987 4.120 -0.001 0.000 0.249 184 V C 1.624 177.855 176.094 0.227 0.000 1.055 184 V CA 2.288 64.698 62.300 0.183 0.000 1.065 184 V CB -0.668 31.273 31.823 0.198 0.000 0.681 184 V HN 0.367 nan 8.190 nan 0.000 0.462 185 D N 0.602 121.111 120.400 0.182 0.000 2.183 185 D HA -0.019 4.620 4.640 -0.001 0.000 0.203 185 D C 2.141 178.555 176.300 0.189 0.000 0.969 185 D CA 1.233 55.347 54.000 0.191 0.000 0.842 185 D CB -0.012 40.955 40.800 0.277 0.000 0.957 185 D HN 0.421 nan 8.370 nan 0.000 0.484 186 I N 0.263 120.962 120.570 0.216 0.000 2.286 186 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 186 I C 2.332 178.562 176.117 0.188 0.000 1.104 186 I CA 0.571 61.978 61.300 0.179 0.000 1.397 186 I CB -0.943 37.161 38.000 0.175 0.000 1.072 186 I HN 0.265 nan 8.210 nan 0.000 0.417 187 W N 2.185 123.544 121.300 0.098 0.000 2.335 187 W HA -0.236 4.424 4.660 -0.001 0.000 0.311 187 W C 2.499 179.109 176.519 0.153 0.000 1.213 187 W CA 1.852 59.265 57.345 0.113 0.000 1.274 187 W CB -0.362 29.159 29.460 0.101 0.000 1.148 187 W HN 0.087 nan 8.180 nan 0.000 0.498 188 S N 1.276 117.189 115.700 0.355 0.000 2.353 188 S HA -0.238 4.231 4.470 -0.001 0.000 0.222 188 S C 1.717 176.379 174.600 0.104 0.000 1.035 188 S CA 1.628 59.993 58.200 0.274 0.000 1.025 188 S CB -0.953 62.376 63.200 0.214 0.000 0.902 188 S HN 0.170 nan 8.310 nan 0.000 0.440 189 L N 1.997 123.253 121.223 0.054 0.000 2.083 189 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 189 L C 2.373 179.279 176.870 0.059 0.000 1.083 189 L CA 1.740 56.594 54.840 0.024 0.000 0.752 189 L CB -1.599 40.468 42.059 0.012 0.000 0.899 189 L HN 0.357 nan 8.230 nan 0.000 0.433 190 G N -1.492 107.318 108.800 0.016 0.000 2.440 190 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 190 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 190 G C 1.665 176.508 174.900 -0.096 0.000 1.154 190 G CA 1.117 46.201 45.100 -0.026 0.000 0.767 190 G HN 0.511 nan 8.290 nan 0.000 0.552 191 C N 0.134 119.357 119.300 -0.128 0.000 2.440 191 C HA 0.120 4.579 4.460 -0.001 0.000 0.278 191 C C 2.827 177.852 174.990 0.059 0.000 1.295 191 C CA 0.333 59.311 59.018 -0.067 0.000 1.738 191 C CB -0.913 26.927 27.740 0.167 0.000 1.987 191 C HN 0.469 nan 8.230 nan 0.000 0.492 192 I N -0.025 120.617 120.570 0.120 0.000 2.353 192 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 192 I C 2.423 178.628 176.117 0.146 0.000 1.119 192 I CA 1.142 62.508 61.300 0.109 0.000 1.417 192 I CB -0.520 37.482 38.000 0.004 0.000 1.078 192 I HN 0.224 nan 8.210 nan 0.000 0.421 193 F N 2.398 122.326 119.950 -0.037 0.000 2.065 193 F HA -0.305 4.222 4.527 -0.001 0.000 0.298 193 F C 2.462 178.209 175.800 -0.090 0.000 1.112 193 F CA 1.544 59.521 58.000 -0.038 0.000 1.212 193 F CB -0.944 38.019 39.000 -0.063 0.000 0.975 193 F HN 0.052 nan 8.300 nan 0.000 0.476 194 A N -0.156 122.535 122.820 -0.214 0.000 1.902 194 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 194 A C 2.272 179.710 177.584 -0.243 0.000 1.181 194 A CA 1.727 53.522 52.037 -0.404 0.000 0.623 194 A CB -1.095 17.614 19.000 -0.485 0.000 0.818 194 A HN 0.585 nan 8.150 nan 0.000 0.443 195 E N -0.620 119.501 120.200 -0.131 0.000 2.085 195 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 195 E C 2.041 178.619 176.600 -0.037 0.000 0.994 195 E CA 1.536 57.892 56.400 -0.074 0.000 0.801 195 E CB -0.208 29.512 29.700 0.034 0.000 0.743 195 E HN 0.658 nan 8.360 nan 0.000 0.453 196 M N -0.169 119.446 119.600 0.025 0.000 2.175 196 M HA -0.144 4.336 4.480 -0.001 0.000 0.264 196 M C 2.247 178.550 176.300 0.006 0.000 1.063 196 M CA 0.912 56.243 55.300 0.050 0.000 1.119 196 M CB 0.109 32.801 32.600 0.154 0.000 1.377 196 M HN 0.100 nan 8.290 nan 0.000 0.415 197 V N -0.016 119.881 119.914 -0.029 0.000 2.379 197 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 197 V C 2.455 178.486 176.094 -0.106 0.000 1.044 197 V CA 2.239 64.498 62.300 -0.069 0.000 1.036 197 V CB -0.891 30.826 31.823 -0.176 0.000 0.664 197 V HN 0.624 nan 8.190 nan 0.000 0.453 198 T N -3.411 111.057 114.554 -0.143 0.000 3.044 198 T HA 0.102 4.452 4.350 -0.001 0.000 0.250 198 T C 1.055 175.683 174.700 -0.119 0.000 1.081 198 T CA 0.169 62.180 62.100 -0.149 0.000 1.040 198 T CB 0.023 68.770 68.868 -0.200 0.000 0.962 198 T HN 0.484 nan 8.240 nan 0.000 0.506 199 R N 0.367 120.808 120.500 -0.100 0.000 3.908 199 R HA -0.142 4.198 4.340 -0.001 0.000 0.381 199 R C -0.271 175.979 176.300 -0.083 0.000 1.135 199 R CA 1.109 57.160 56.100 -0.082 0.000 0.990 199 R CB -2.176 28.076 30.300 -0.080 0.000 1.557 199 R HN 0.780 nan 8.270 nan 0.000 0.535 200 R N -1.303 119.131 120.500 -0.111 0.000 2.710 200 R HA 0.751 5.091 4.340 -0.001 0.000 0.270 200 R C -0.861 175.333 176.300 -0.176 0.000 1.021 200 R CA -0.378 55.647 56.100 -0.125 0.000 0.889 200 R CB 1.124 31.334 30.300 -0.148 0.000 1.243 200 R HN 0.072 nan 8.270 nan 0.000 0.464 201 A N 2.369 125.064 122.820 -0.209 0.000 2.540 201 A HA 0.127 4.446 4.320 -0.001 0.000 0.239 201 A C 0.888 178.203 177.584 -0.448 0.000 1.061 201 A CA -0.512 51.338 52.037 -0.312 0.000 0.758 201 A CB 0.046 18.708 19.000 -0.564 0.000 0.991 201 A HN 0.840 nan 8.150 nan 0.000 0.502 202 L N 1.067 121.984 121.223 -0.509 0.000 2.005 202 L HA 0.001 4.341 4.340 -0.001 0.000 0.207 202 L C -0.050 176.293 176.870 -0.879 0.000 1.072 202 L CA 1.397 55.756 54.840 -0.801 0.000 0.744 202 L CB -0.122 41.282 42.059 -1.092 0.000 0.895 202 L HN 0.745 nan 8.230 nan 0.000 0.433 203 F N 0.265 119.992 119.950 -0.371 0.000 2.564 203 F HA 0.331 4.858 4.527 -0.001 0.000 0.361 203 F C -2.196 173.214 175.800 -0.651 0.000 1.161 203 F CA -2.750 55.032 58.000 -0.363 0.000 1.198 203 F CB 0.347 39.254 39.000 -0.156 0.000 1.424 203 F HN -0.061 nan 8.300 nan 0.000 0.517 204 P HA 0.219 nan 4.420 nan 0.000 0.219 204 P C 0.526 177.506 177.300 -0.532 0.000 1.847 204 P CA 0.104 62.312 63.100 -1.487 0.000 1.059 204 P CB 0.697 31.568 31.700 -1.382 0.000 1.900 205 G N 1.214 109.906 108.800 -0.180 0.000 2.539 205 G HA2 0.139 4.098 3.960 -0.001 0.000 0.258 205 G HA3 0.139 4.098 3.960 -0.001 0.000 0.258 205 G C 0.209 175.239 174.900 0.218 0.000 1.202 205 G CA -0.348 44.779 45.100 0.046 0.000 0.851 205 G HN 0.231 nan 8.290 nan 0.000 0.556 206 D N -1.060 119.403 120.400 0.104 0.000 2.433 206 D HA 0.167 4.807 4.640 -0.001 0.000 0.211 206 D C 0.843 177.171 176.300 0.048 0.000 1.114 206 D CA 0.580 54.643 54.000 0.105 0.000 0.837 206 D CB 0.721 41.566 40.800 0.075 0.000 0.984 206 D HN 0.482 nan 8.370 nan 0.000 0.505 207 S N -1.219 114.492 115.700 0.019 0.000 2.627 207 S HA 0.188 4.658 4.470 -0.001 0.000 0.268 207 S C 0.401 174.967 174.600 -0.056 0.000 1.130 207 S CA -0.670 57.519 58.200 -0.019 0.000 0.819 207 S CB 1.764 64.938 63.200 -0.043 0.000 1.100 207 S HN -0.199 nan 8.310 nan 0.000 0.465 208 E N -0.026 120.133 120.200 -0.068 0.000 2.072 208 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 208 E C 1.676 178.156 176.600 -0.201 0.000 0.985 208 E CA 1.412 57.755 56.400 -0.095 0.000 0.801 208 E CB -0.208 29.455 29.700 -0.062 0.000 0.750 208 E HN 0.557 nan 8.360 nan 0.000 0.452 209 I N 1.400 121.815 120.570 -0.258 0.000 2.315 209 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 209 I C 1.751 177.479 176.117 -0.649 0.000 1.117 209 I CA 1.532 62.530 61.300 -0.503 0.000 1.404 209 I CB -0.100 37.610 38.000 -0.484 0.000 1.071 209 I HN 0.013 nan 8.210 nan 0.000 0.419 210 D N -0.887 119.298 120.400 -0.360 0.000 2.224 210 D HA -0.236 4.403 4.640 -0.001 0.000 0.205 210 D C 2.100 178.275 176.300 -0.208 0.000 0.965 210 D CA 0.856 54.707 54.000 -0.249 0.000 0.852 210 D CB -0.009 40.725 40.800 -0.110 0.000 0.947 210 D HN 0.352 nan 8.370 nan 0.000 0.494 211 Q N 0.057 119.737 119.800 -0.199 0.000 2.049 211 Q HA -0.022 4.318 4.340 -0.001 0.000 0.198 211 Q C 2.146 177.974 176.000 -0.285 0.000 0.971 211 Q CA 1.086 56.795 55.803 -0.156 0.000 0.833 211 Q CB -0.567 28.121 28.738 -0.083 0.000 0.896 211 Q HN 0.377 nan 8.270 nan 0.000 0.434 212 L N -0.461 120.525 121.223 -0.396 0.000 2.012 212 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 212 L C 2.020 178.436 176.870 -0.756 0.000 1.073 212 L CA 1.321 55.782 54.840 -0.631 0.000 0.748 212 L CB -0.392 41.239 42.059 -0.713 0.000 0.891 212 L HN 0.303 nan 8.230 nan 0.000 0.431 213 F N 0.271 119.812 119.950 -0.682 0.000 2.186 213 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 213 F C 2.740 178.216 175.800 -0.541 0.000 1.090 213 F CA 0.974 58.638 58.000 -0.559 0.000 1.307 213 F CB -1.047 37.802 39.000 -0.252 0.000 1.019 213 F HN 0.067 nan 8.300 nan 0.000 0.489 214 R N 0.157 120.536 120.500 -0.202 0.000 2.091 214 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 214 R C 2.292 178.492 176.300 -0.167 0.000 1.136 214 R CA 1.505 57.510 56.100 -0.158 0.000 0.959 214 R CB -0.555 29.715 30.300 -0.049 0.000 0.856 214 R HN 0.255 nan 8.270 nan 0.000 0.437 215 I N -0.091 120.216 120.570 -0.438 0.000 2.179 215 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 215 I C 1.736 177.870 176.117 0.028 0.000 1.088 215 I CA 1.106 62.031 61.300 -0.626 0.000 1.357 215 I CB -0.221 37.431 38.000 -0.579 0.000 1.051 215 I HN 0.073 nan 8.210 nan 0.000 0.409 216 F N 0.930 120.849 119.950 -0.051 0.000 2.293 216 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 216 F C 2.558 178.323 175.800 -0.059 0.000 1.086 216 F CA 1.099 59.146 58.000 0.079 0.000 1.375 216 F CB -1.070 38.015 39.000 0.142 0.000 1.045 216 F HN 0.019 nan 8.300 nan 0.000 0.516 217 R N -0.889 119.479 120.500 -0.219 0.000 2.235 217 R HA -0.046 4.293 4.340 -0.001 0.000 0.213 217 R C 1.689 177.933 176.300 -0.093 0.000 1.059 217 R CA 1.397 57.211 56.100 -0.477 0.000 0.997 217 R CB -0.122 29.766 30.300 -0.685 0.000 0.884 217 R HN 0.165 nan 8.270 nan 0.000 0.462 218 T N -0.300 114.300 114.554 0.077 0.000 3.038 218 T HA 0.170 4.519 4.350 -0.001 0.000 0.244 218 T C 1.358 176.190 174.700 0.220 0.000 1.016 218 T CA 0.303 62.491 62.100 0.146 0.000 1.098 218 T CB 0.419 69.443 68.868 0.259 0.000 0.954 218 T HN 0.073 nan 8.240 nan 0.000 0.469 219 L N 0.711 122.098 121.223 0.273 0.000 2.640 219 L HA 0.424 4.764 4.340 -0.001 0.000 0.230 219 L C 1.008 178.083 176.870 0.343 0.000 1.123 219 L CA -0.287 54.726 54.840 0.289 0.000 0.900 219 L CB -0.097 42.054 42.059 0.152 0.000 1.146 219 L HN 0.380 nan 8.230 nan 0.000 0.484 220 G N 0.639 109.637 108.800 0.330 0.000 2.862 220 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.686 220 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.686 220 G C -0.147 174.882 174.900 0.215 0.000 1.134 220 G CA -0.707 44.564 45.100 0.285 0.000 0.791 220 G HN -0.012 nan 8.290 nan 0.000 0.592 221 T N 5.266 119.862 114.554 0.070 0.000 2.831 221 T HA 0.395 4.744 4.350 -0.001 0.000 0.291 221 T C -1.144 173.357 174.700 -0.331 0.000 0.981 221 T CA 0.516 62.400 62.100 -0.360 0.000 1.174 221 T CB 0.814 69.570 68.868 -0.187 0.000 0.929 221 T HN 0.654 nan 8.240 nan 0.000 0.532 222 P HA 0.440 nan 4.420 nan 0.000 0.279 222 P C -0.913 176.262 177.300 -0.208 0.000 1.252 222 P CA -0.535 62.308 63.100 -0.428 0.000 0.811 222 P CB 1.029 32.259 31.700 -0.784 0.000 1.035 223 D N -1.210 119.125 120.400 -0.108 0.000 2.798 223 D HA 0.174 4.814 4.640 -0.001 0.000 0.308 223 D C 0.843 177.097 176.300 -0.077 0.000 1.187 223 D CA -0.582 53.352 54.000 -0.109 0.000 1.033 223 D CB 0.020 40.781 40.800 -0.064 0.000 1.445 223 D HN 0.095 nan 8.370 nan 0.000 0.550 224 E N -0.438 119.699 120.200 -0.104 0.000 2.209 224 E HA -0.084 4.266 4.350 -0.001 0.000 0.196 224 E C 2.006 178.612 176.600 0.009 0.000 0.993 224 E CA 0.825 57.184 56.400 -0.069 0.000 0.819 224 E CB -0.152 29.495 29.700 -0.089 0.000 0.745 224 E HN 0.363 nan 8.360 nan 0.000 0.477 225 V N 0.625 120.548 119.914 0.016 0.000 2.323 225 V HA -0.169 3.951 4.120 -0.001 0.000 0.244 225 V C 2.529 178.675 176.094 0.087 0.000 1.041 225 V CA 1.116 63.443 62.300 0.045 0.000 1.025 225 V CB -0.472 31.369 31.823 0.031 0.000 0.656 225 V HN 0.054 nan 8.190 nan 0.000 0.451 226 V N -1.958 118.010 119.914 0.089 0.000 2.427 226 V HA -0.124 3.996 4.120 -0.001 0.000 0.248 226 V C 0.863 177.102 176.094 0.241 0.000 1.051 226 V CA 1.215 63.592 62.300 0.129 0.000 1.048 226 V CB -0.235 31.648 31.823 0.099 0.000 0.666 226 V HN 0.732 nan 8.190 nan 0.000 0.456 227 W N 2.287 123.581 121.300 -0.011 0.000 2.451 227 W HA 0.466 5.125 4.660 -0.001 0.000 0.285 227 W C -3.200 173.304 176.519 -0.026 0.000 1.024 227 W CA -3.553 53.798 57.345 0.009 0.000 1.421 227 W CB 0.657 30.090 29.460 -0.044 0.000 1.319 227 W HN 0.078 nan 8.180 nan 0.000 0.366 228 P HA 0.262 nan 4.420 nan 0.000 0.265 228 P C 0.899 178.211 177.300 0.019 0.000 1.193 228 P CA 2.038 65.197 63.100 0.099 0.000 0.765 228 P CB 0.952 32.714 31.700 0.105 0.000 0.823 229 G N 1.537 110.261 108.800 -0.126 0.000 2.234 229 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.235 229 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.235 229 G C 0.898 175.540 174.900 -0.430 0.000 0.997 229 G CA 0.232 45.208 45.100 -0.206 0.000 0.623 229 G HN 0.398 nan 8.290 nan 0.000 0.514 230 V N 0.531 120.039 119.914 -0.676 0.000 2.453 230 V HA -0.148 3.972 4.120 -0.001 0.000 0.252 230 V C 2.920 178.498 176.094 -0.859 0.000 1.068 230 V CA 3.072 64.767 62.300 -1.008 0.000 1.070 230 V CB -1.832 29.371 31.823 -1.034 0.000 0.664 230 V HN 0.888 nan 8.190 nan 0.000 0.461 231 T N -0.475 113.592 114.554 -0.812 0.000 3.035 231 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 231 T C 1.464 175.863 174.700 -0.502 0.000 1.109 231 T CA 1.099 62.575 62.100 -1.040 0.000 1.119 231 T CB -0.385 68.102 68.868 -0.636 0.000 0.900 231 T HN 0.715 nan 8.240 nan 0.000 0.503 232 S N 0.251 115.746 115.700 -0.341 0.000 2.575 232 S HA 0.449 4.918 4.470 -0.001 0.000 0.237 232 S C 0.378 174.898 174.600 -0.134 0.000 0.975 232 S CA -0.785 57.311 58.200 -0.174 0.000 0.960 232 S CB -0.509 62.610 63.200 -0.134 0.000 0.822 232 S HN 0.362 nan 8.310 nan 0.000 0.472 233 M N 2.023 121.524 119.600 -0.164 0.000 2.233 233 M HA 0.254 4.734 4.480 -0.001 0.000 0.350 233 M C -1.675 174.618 176.300 -0.012 0.000 1.176 233 M CA -1.992 53.249 55.300 -0.098 0.000 1.150 233 M CB 0.365 32.872 32.600 -0.155 0.000 1.530 233 M HN -0.070 nan 8.290 nan 0.000 0.459 234 P HA -0.190 nan 4.420 nan 0.000 0.217 234 P C 0.131 177.440 177.300 0.015 0.000 1.151 234 P CA 1.495 64.589 63.100 -0.010 0.000 0.849 234 P CB 0.151 31.836 31.700 -0.026 0.000 0.787 235 D N -3.521 116.909 120.400 0.050 0.000 2.402 235 D HA 0.034 4.673 4.640 -0.001 0.000 0.216 235 D C 0.196 176.582 176.300 0.143 0.000 1.128 235 D CA -0.342 53.704 54.000 0.077 0.000 0.833 235 D CB -0.247 40.602 40.800 0.082 0.000 0.971 235 D HN 0.225 nan 8.370 nan 0.000 0.503 236 Y N 2.592 122.895 120.300 0.004 0.000 2.497 236 Y HA 0.027 4.577 4.550 -0.000 0.000 0.334 236 Y C 0.085 175.759 175.900 -0.376 0.000 1.199 236 Y CA 0.281 58.333 58.100 -0.079 0.000 1.425 236 Y CB 0.457 38.847 38.460 -0.117 0.000 1.291 236 Y HN -0.318 nan 8.280 nan 0.000 0.562 237 K N 7.413 126.762 120.400 -1.752 0.000 2.427 237 K HA 0.255 4.575 4.320 -0.001 0.000 0.252 237 K C -2.363 173.340 176.600 -1.494 0.000 0.931 237 K CA -1.920 53.590 56.287 -1.294 0.000 0.793 237 K CB 2.089 34.058 32.500 -0.886 0.000 1.211 237 K HN 0.327 nan 8.250 nan 0.000 0.426 238 P HA -0.116 nan 4.420 nan 0.000 0.237 238 P C 0.928 178.055 177.300 -0.288 0.000 1.178 238 P CA 0.920 63.826 63.100 -0.324 0.000 0.766 238 P CB 0.307 31.940 31.700 -0.111 0.000 0.876 239 S N -1.596 113.894 115.700 -0.350 0.000 2.524 239 S HA 0.070 4.539 4.470 -0.001 0.000 0.216 239 S C 0.654 175.222 174.600 -0.054 0.000 0.987 239 S CA -0.527 57.571 58.200 -0.170 0.000 0.909 239 S CB -0.892 62.237 63.200 -0.118 0.000 0.781 239 S HN -0.230 nan 8.310 nan 0.000 0.521 240 F N 3.542 123.414 119.950 -0.129 0.000 2.568 240 F HA 0.204 4.730 4.527 -0.001 0.000 0.394 240 F C -1.779 173.887 175.800 -0.223 0.000 1.032 240 F CA -2.065 55.886 58.000 -0.081 0.000 1.242 240 F CB -0.788 38.209 39.000 -0.006 0.000 0.966 240 F HN 0.172 nan 8.300 nan 0.000 0.560 241 P HA 0.084 nan 4.420 nan 0.000 0.271 241 P C -0.851 176.165 177.300 -0.473 0.000 1.233 241 P CA -0.283 62.483 63.100 -0.557 0.000 0.789 241 P CB 0.547 31.495 31.700 -1.253 0.000 0.951 242 K N 0.935 121.039 120.400 -0.494 0.000 2.316 242 K HA 0.330 4.650 4.320 -0.001 0.000 0.267 242 K C -0.990 175.440 176.600 -0.284 0.000 1.025 242 K CA -0.057 56.076 56.287 -0.257 0.000 0.896 242 K CB 0.438 32.836 32.500 -0.171 0.000 1.124 242 K HN 0.423 nan 8.250 nan 0.000 0.451 243 W N 1.686 122.975 121.300 -0.018 0.000 2.647 243 W HA 0.593 5.252 4.660 -0.001 0.000 0.353 243 W C 0.012 176.548 176.519 0.027 0.000 1.080 243 W CA -1.318 56.035 57.345 0.013 0.000 1.208 243 W CB 1.684 31.171 29.460 0.046 0.000 1.396 243 W HN 0.473 nan 8.180 nan 0.000 0.573 244 A N 2.311 125.299 122.820 0.280 0.000 2.354 244 A HA 0.421 4.740 4.320 -0.001 0.000 0.269 244 A C 0.266 177.965 177.584 0.192 0.000 1.109 244 A CA -0.516 51.628 52.037 0.179 0.000 0.800 244 A CB 0.324 19.401 19.000 0.129 0.000 1.045 244 A HN 0.681 nan 8.150 nan 0.000 0.489 245 R N 1.528 122.124 120.500 0.160 0.000 2.585 245 R HA 0.041 4.381 4.340 -0.001 0.000 0.275 245 R C -0.209 176.176 176.300 0.142 0.000 1.018 245 R CA 0.493 56.691 56.100 0.162 0.000 1.072 245 R CB 0.256 30.628 30.300 0.121 0.000 0.953 245 R HN 0.795 nan 8.270 nan 0.000 0.419 246 Q N 2.187 122.087 119.800 0.167 0.000 2.235 246 Q HA 0.029 4.369 4.340 -0.001 0.000 0.250 246 Q C -0.764 175.354 176.000 0.197 0.000 0.909 246 Q CA -0.621 55.269 55.803 0.145 0.000 0.910 246 Q CB 1.317 30.116 28.738 0.102 0.000 1.223 246 Q HN 0.590 nan 8.270 nan 0.000 0.432 247 D N 1.517 121.997 120.400 0.135 0.000 2.502 247 D HA -0.103 4.536 4.640 -0.001 0.000 0.249 247 D C 0.341 176.777 176.300 0.227 0.000 1.188 247 D CA 0.381 54.465 54.000 0.140 0.000 0.890 247 D CB 0.314 41.157 40.800 0.071 0.000 1.140 247 D HN 0.368 nan 8.370 nan 0.000 0.505 248 F N 1.884 121.800 119.950 -0.056 0.000 2.269 248 F HA -0.171 4.356 4.527 -0.001 0.000 0.301 248 F C 2.695 178.438 175.800 -0.095 0.000 1.082 248 F CA 1.054 58.999 58.000 -0.092 0.000 1.360 248 F CB -0.923 38.012 39.000 -0.108 0.000 1.041 248 F HN 0.445 nan 8.300 nan 0.000 0.512 249 S N -0.439 115.326 115.700 0.108 0.000 2.442 249 S HA -0.188 4.282 4.470 -0.001 0.000 0.236 249 S C 1.858 176.446 174.600 -0.020 0.000 1.007 249 S CA 1.130 59.345 58.200 0.026 0.000 0.965 249 S CB -0.343 62.872 63.200 0.025 0.000 0.773 249 S HN 0.449 nan 8.310 nan 0.000 0.504 250 K N 0.121 120.510 120.400 -0.018 0.000 2.308 250 K HA 0.218 4.538 4.320 -0.001 0.000 0.197 250 K C 1.950 178.474 176.600 -0.126 0.000 1.049 250 K CA 0.744 56.997 56.287 -0.056 0.000 0.991 250 K CB 0.012 32.495 32.500 -0.028 0.000 0.836 250 K HN 0.261 nan 8.250 nan 0.000 0.500 251 V N 1.484 121.284 119.914 -0.190 0.000 2.358 251 V HA -0.126 3.994 4.120 -0.001 0.000 0.246 251 V C 1.350 177.228 176.094 -0.360 0.000 1.047 251 V CA 1.279 63.372 62.300 -0.345 0.000 1.035 251 V CB -0.156 31.290 31.823 -0.629 0.000 0.658 251 V HN 0.140 nan 8.190 nan 0.000 0.452 252 V N -3.660 116.051 119.914 -0.339 0.000 2.468 252 V HA 0.406 4.525 4.120 -0.001 0.000 0.256 252 V C -1.896 174.082 176.094 -0.193 0.000 0.998 252 V CA -1.389 60.724 62.300 -0.312 0.000 1.114 252 V CB 0.354 31.920 31.823 -0.429 0.000 1.378 252 V HN 0.220 nan 8.190 nan 0.000 0.573 253 P HA -0.094 nan 4.420 nan 0.000 0.218 253 P C -1.239 176.019 177.300 -0.070 0.000 1.154 253 P CA 2.114 65.160 63.100 -0.089 0.000 0.872 253 P CB -0.879 30.773 31.700 -0.079 0.000 0.790 254 P HA -0.039 nan 4.420 nan 0.000 0.226 254 P C 0.167 177.454 177.300 -0.022 0.000 1.153 254 P CA 0.661 63.735 63.100 -0.044 0.000 0.777 254 P CB -0.143 31.529 31.700 -0.046 0.000 0.794 255 L N 1.178 122.370 121.223 -0.051 0.000 2.417 255 L HA 0.142 4.481 4.340 -0.001 0.000 0.268 255 L C 0.884 177.763 176.870 0.016 0.000 1.158 255 L CA -0.330 54.499 54.840 -0.018 0.000 0.819 255 L CB -0.103 41.883 42.059 -0.122 0.000 1.112 255 L HN 0.009 nan 8.230 nan 0.000 0.458 256 D N 1.184 121.629 120.400 0.075 0.000 2.447 256 D HA 0.064 4.703 4.640 -0.001 0.000 0.265 256 D C 0.743 177.082 176.300 0.064 0.000 1.250 256 D CA -0.286 53.758 54.000 0.074 0.000 1.046 256 D CB 0.456 41.320 40.800 0.108 0.000 1.095 256 D HN 0.435 nan 8.370 nan 0.000 0.555 257 E N -0.234 120.005 120.200 0.065 0.000 2.070 257 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 257 E C 1.462 178.112 176.600 0.082 0.000 1.004 257 E CA 1.636 58.071 56.400 0.058 0.000 0.805 257 E CB -0.333 29.399 29.700 0.053 0.000 0.744 257 E HN 0.447 nan 8.360 nan 0.000 0.451 258 D N -0.152 120.336 120.400 0.146 0.000 2.117 258 D HA -0.082 4.557 4.640 -0.001 0.000 0.197 258 D C 2.042 178.370 176.300 0.046 0.000 0.987 258 D CA 1.475 55.620 54.000 0.241 0.000 0.829 258 D CB -0.662 40.351 40.800 0.355 0.000 0.961 258 D HN 0.325 nan 8.370 nan 0.000 0.460 259 G N 0.989 109.729 108.800 -0.100 0.000 2.446 259 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 259 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 259 G C 1.716 176.433 174.900 -0.305 0.000 1.168 259 G CA 0.507 45.273 45.100 -0.556 0.000 0.771 259 G HN 0.239 nan 8.290 nan 0.000 0.551 260 R N 0.263 120.690 120.500 -0.120 0.000 2.081 260 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 260 R C 2.951 179.246 176.300 -0.008 0.000 1.131 260 R CA 1.435 57.540 56.100 0.008 0.000 0.960 260 R CB -0.477 29.865 30.300 0.070 0.000 0.856 260 R HN 0.455 nan 8.270 nan 0.000 0.436 261 S N 1.085 116.765 115.700 -0.032 0.000 2.368 261 S HA -0.119 4.351 4.470 -0.001 0.000 0.224 261 S C 1.976 176.527 174.600 -0.082 0.000 1.029 261 S CA 0.896 59.094 58.200 -0.002 0.000 0.988 261 S CB -0.143 63.143 63.200 0.144 0.000 0.838 261 S HN 0.237 nan 8.310 nan 0.000 0.462 262 L N 1.386 122.397 121.223 -0.353 0.000 2.017 262 L HA 0.063 4.402 4.340 -0.001 0.000 0.208 262 L C 2.247 179.044 176.870 -0.121 0.000 1.073 262 L CA 1.891 56.435 54.840 -0.492 0.000 0.745 262 L CB -1.092 40.499 42.059 -0.779 0.000 0.894 262 L HN 0.463 nan 8.230 nan 0.000 0.432 263 L N -0.556 120.644 121.223 -0.039 0.000 2.012 263 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 263 L C 2.797 179.728 176.870 0.101 0.000 1.073 263 L CA 2.286 57.145 54.840 0.032 0.000 0.748 263 L CB -1.215 40.755 42.059 -0.149 0.000 0.891 263 L HN 0.578 nan 8.230 nan 0.000 0.431 264 S N -1.383 114.394 115.700 0.128 0.000 2.400 264 S HA -0.273 4.196 4.470 -0.001 0.000 0.232 264 S C 1.917 176.529 174.600 0.021 0.000 1.025 264 S CA 1.733 59.921 58.200 -0.019 0.000 0.993 264 S CB -0.339 62.630 63.200 -0.385 0.000 0.808 264 S HN 0.730 nan 8.310 nan 0.000 0.478 265 Q N -0.353 119.470 119.800 0.038 0.000 2.212 265 Q HA 0.162 4.501 4.340 -0.001 0.000 0.199 265 Q C 2.265 178.321 176.000 0.094 0.000 0.950 265 Q CA 1.193 57.046 55.803 0.083 0.000 0.863 265 Q CB -0.148 28.631 28.738 0.069 0.000 0.944 265 Q HN 0.620 nan 8.270 nan 0.000 0.465 266 M N 0.082 119.721 119.600 0.065 0.000 2.296 266 M HA -0.089 4.390 4.480 -0.001 0.000 0.265 266 M C 1.136 177.457 176.300 0.034 0.000 1.064 266 M CA 1.178 56.516 55.300 0.063 0.000 1.109 266 M CB 0.181 32.809 32.600 0.048 0.000 1.396 266 M HN 0.131 nan 8.290 nan 0.000 0.430 267 L N -0.922 120.286 121.223 -0.025 0.000 2.791 267 L HA 0.149 4.488 4.340 -0.001 0.000 0.239 267 L C 0.645 177.557 176.870 0.070 0.000 1.203 267 L CA -0.450 54.305 54.840 -0.142 0.000 1.002 267 L CB -0.710 41.157 42.059 -0.320 0.000 1.295 267 L HN 0.221 nan 8.230 nan 0.000 0.504 268 H N -0.378 118.716 119.070 0.039 0.000 2.972 268 H HA -0.084 4.472 4.556 -0.001 0.000 0.343 268 H C 0.490 175.819 175.328 0.002 0.000 1.054 268 H CA 0.854 56.910 56.048 0.013 0.000 1.412 268 H CB 0.928 30.697 29.762 0.010 0.000 1.385 268 H HN 0.099 nan 8.280 nan 0.000 0.600 269 Y N 1.336 121.516 120.300 -0.200 0.000 2.200 269 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 269 Y C 1.341 176.669 175.900 -0.954 0.000 1.137 269 Y CA 1.431 59.268 58.100 -0.439 0.000 1.163 269 Y CB 0.035 38.285 38.460 -0.350 0.000 0.988 269 Y HN 0.584 nan 8.280 nan 0.000 0.518 270 D N 1.060 121.227 120.400 -0.387 0.000 2.336 270 D HA 0.055 4.695 4.640 -0.001 0.000 0.249 270 D C -1.911 174.276 176.300 -0.187 0.000 1.213 270 D CA -2.427 51.241 54.000 -0.554 0.000 0.870 270 D CB 1.238 41.999 40.800 -0.064 0.000 1.076 270 D HN 0.033 nan 8.370 nan 0.000 0.483 271 P HA -0.113 nan 4.420 nan 0.000 0.223 271 P C 0.674 177.965 177.300 -0.014 0.000 1.144 271 P CA 0.660 63.731 63.100 -0.049 0.000 0.783 271 P CB 0.437 32.136 31.700 -0.001 0.000 0.771 272 N N -0.072 118.626 118.700 -0.003 0.000 2.354 272 N HA -0.056 4.684 4.740 -0.001 0.000 0.179 272 N C 1.285 176.771 175.510 -0.041 0.000 1.021 272 N CA 0.949 54.001 53.050 0.002 0.000 0.887 272 N CB -0.090 38.419 38.487 0.037 0.000 0.974 272 N HN 0.200 nan 8.380 nan 0.000 0.437 273 K N 0.454 120.792 120.400 -0.102 0.000 2.358 273 K HA 0.128 4.448 4.320 -0.001 0.000 0.200 273 K C 0.427 176.852 176.600 -0.293 0.000 1.030 273 K CA -0.246 55.896 56.287 -0.241 0.000 1.097 273 K CB 0.990 33.228 32.500 -0.438 0.000 0.862 273 K HN 0.090 nan 8.250 nan 0.000 0.534 274 R N 1.814 122.241 120.500 -0.122 0.000 2.522 274 R HA 0.126 4.466 4.340 -0.001 0.000 0.284 274 R C 0.173 176.477 176.300 0.006 0.000 1.032 274 R CA -0.069 56.027 56.100 -0.006 0.000 1.049 274 R CB 0.227 30.579 30.300 0.088 0.000 0.956 274 R HN 0.082 nan 8.270 nan 0.000 0.422 275 I N 3.303 123.893 120.570 0.034 0.000 2.872 275 I HA -0.091 4.079 4.170 -0.001 0.000 0.291 275 I C 0.374 176.541 176.117 0.084 0.000 1.216 275 I CA 0.554 61.889 61.300 0.058 0.000 1.424 275 I CB 0.741 38.792 38.000 0.085 0.000 1.351 275 I HN 0.823 nan 8.210 nan 0.000 0.592 276 S N 5.712 121.465 115.700 0.089 0.000 2.652 276 S HA 0.445 4.914 4.470 -0.001 0.000 0.270 276 S C 1.006 175.685 174.600 0.131 0.000 1.243 276 S CA -0.167 58.101 58.200 0.113 0.000 0.999 276 S CB 1.693 64.954 63.200 0.100 0.000 0.973 276 S HN 0.810 nan 8.310 nan 0.000 0.544 277 A N 1.544 124.458 122.820 0.157 0.000 1.902 277 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 277 A C 2.164 179.793 177.584 0.074 0.000 1.181 277 A CA 1.873 53.968 52.037 0.095 0.000 0.623 277 A CB -1.007 18.014 19.000 0.035 0.000 0.818 277 A HN 0.970 nan 8.150 nan 0.000 0.443 278 K N -0.393 120.059 120.400 0.086 0.000 2.057 278 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 278 K C 2.091 178.751 176.600 0.100 0.000 1.049 278 K CA 1.261 57.594 56.287 0.076 0.000 0.931 278 K CB -0.315 32.232 32.500 0.078 0.000 0.714 278 K HN 0.362 nan 8.250 nan 0.000 0.440 279 A N 0.934 123.822 122.820 0.112 0.000 1.929 279 A HA -0.003 4.317 4.320 -0.001 0.000 0.216 279 A C 2.320 180.022 177.584 0.197 0.000 1.176 279 A CA 1.499 53.616 52.037 0.134 0.000 0.628 279 A CB -0.765 18.303 19.000 0.113 0.000 0.816 279 A HN 0.459 nan 8.150 nan 0.000 0.444 280 A N -0.048 122.893 122.820 0.202 0.000 1.958 280 A HA -0.159 4.160 4.320 -0.001 0.000 0.221 280 A C 2.106 179.947 177.584 0.428 0.000 1.178 280 A CA 1.709 53.920 52.037 0.291 0.000 0.642 280 A CB -0.645 18.492 19.000 0.228 0.000 0.816 280 A HN 0.496 nan 8.150 nan 0.000 0.453 281 L N -1.280 120.104 121.223 0.267 0.000 2.217 281 L HA -0.095 4.245 4.340 -0.001 0.000 0.211 281 L C 2.695 179.801 176.870 0.393 0.000 1.107 281 L CA 0.779 55.765 54.840 0.243 0.000 0.783 281 L CB -0.273 41.814 42.059 0.046 0.000 0.919 281 L HN 0.423 nan 8.230 nan 0.000 0.442 282 A N -2.172 120.834 122.820 0.311 0.000 2.238 282 A HA -0.062 4.258 4.320 -0.001 0.000 0.208 282 A C 0.897 178.651 177.584 0.284 0.000 1.177 282 A CA -0.086 52.108 52.037 0.261 0.000 0.804 282 A CB -0.682 18.415 19.000 0.161 0.000 0.823 282 A HN 0.292 nan 8.150 nan 0.000 0.482 283 H N 0.609 119.866 119.070 0.311 0.000 2.897 283 H HA 0.079 4.634 4.556 -0.001 0.000 0.347 283 H C -1.692 173.738 175.328 0.169 0.000 1.068 283 H CA -1.109 55.067 56.048 0.214 0.000 1.426 283 H CB 1.134 31.011 29.762 0.191 0.000 1.410 283 H HN 0.022 nan 8.280 nan 0.000 0.597 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 1.394 178.766 177.300 0.121 0.000 1.146 284 P CA 0.875 63.980 63.100 0.008 0.000 0.813 284 P CB -0.220 31.420 31.700 -0.100 0.000 0.778 285 F N -0.574 119.451 119.950 0.126 0.000 2.236 285 F HA -0.177 4.349 4.527 -0.001 0.000 0.302 285 F C 1.401 176.971 175.800 -0.384 0.000 1.073 285 F CA 1.400 59.285 58.000 -0.191 0.000 1.336 285 F CB -0.604 38.127 39.000 -0.448 0.000 1.040 285 F HN -0.167 nan 8.300 nan 0.000 0.507 286 F N -0.279 119.679 119.950 0.012 0.000 2.765 286 F HA 0.121 4.647 4.527 -0.001 0.000 0.302 286 F C 2.104 177.736 175.800 -0.280 0.000 1.111 286 F CA 0.049 57.903 58.000 -0.242 0.000 1.359 286 F CB -1.026 37.882 39.000 -0.153 0.000 1.097 286 F HN -0.058 nan 8.300 nan 0.000 0.577 287 Q N 1.085 120.853 119.800 -0.053 0.000 2.062 287 Q HA -0.228 4.111 4.340 -0.001 0.000 0.209 287 Q C 1.251 177.183 176.000 -0.113 0.000 0.996 287 Q CA 2.193 57.959 55.803 -0.061 0.000 0.859 287 Q CB -0.194 28.515 28.738 -0.049 0.000 0.920 287 Q HN 0.402 nan 8.270 nan 0.000 0.415 288 D N -0.991 119.314 120.400 -0.158 0.000 2.491 288 D HA 0.032 4.672 4.640 -0.001 0.000 0.228 288 D C -0.214 175.975 176.300 -0.185 0.000 1.183 288 D CA -0.260 53.650 54.000 -0.151 0.000 0.827 288 D CB -0.333 40.389 40.800 -0.130 0.000 0.989 288 D HN 0.071 nan 8.370 nan 0.000 0.494 289 V N 1.333 121.107 119.914 -0.234 0.000 2.655 289 V HA 0.313 4.432 4.120 -0.001 0.000 0.300 289 V C 0.515 176.496 176.094 -0.188 0.000 1.044 289 V CA 0.685 62.829 62.300 -0.260 0.000 1.095 289 V CB 0.748 32.287 31.823 -0.472 0.000 0.952 289 V HN 0.598 nan 8.190 nan 0.000 0.485 290 T N 3.409 117.883 114.554 -0.133 0.000 2.676 290 T HA 0.510 4.860 4.350 -0.001 0.000 0.269 290 T C -0.369 174.298 174.700 -0.053 0.000 0.952 290 T CA -0.805 61.244 62.100 -0.084 0.000 1.040 290 T CB 1.428 70.255 68.868 -0.068 0.000 1.352 290 T HN 0.572 nan 8.240 nan 0.000 0.554 291 K N 1.983 122.362 120.400 -0.034 0.000 2.920 291 K HA 0.379 4.699 4.320 -0.001 0.000 0.175 291 K C -2.682 173.900 176.600 -0.030 0.000 1.099 291 K CA -1.661 54.615 56.287 -0.018 0.000 0.939 291 K CB 0.471 32.977 32.500 0.009 0.000 1.148 291 K HN 0.412 nan 8.250 nan 0.000 0.613 292 P HA -0.008 nan 4.420 nan 0.000 0.272 292 P C -0.483 176.789 177.300 -0.048 0.000 1.230 292 P CA -0.591 62.479 63.100 -0.049 0.000 0.788 292 P CB 0.751 32.412 31.700 -0.064 0.000 0.949 293 V N -1.025 118.874 119.914 -0.024 0.000 2.532 293 V HA 0.639 4.758 4.120 -0.001 0.000 0.295 293 V C -2.305 173.788 176.094 -0.001 0.000 1.041 293 V CA -2.150 60.141 62.300 -0.015 0.000 0.926 293 V CB 0.874 32.694 31.823 -0.005 0.000 0.992 293 V HN 0.470 nan 8.190 nan 0.000 0.457 294 P HA 0.188 nan 4.420 nan 0.000 0.274 294 P C -0.917 176.445 177.300 0.103 0.000 1.237 294 P CA -0.053 63.041 63.100 -0.009 0.000 0.793 294 P CB 0.414 31.873 31.700 -0.403 0.000 0.977 295 H N 2.612 121.776 119.070 0.156 0.000 2.914 295 H HA 0.305 4.861 4.556 -0.001 0.000 0.264 295 H C -0.519 174.925 175.328 0.194 0.000 1.433 295 H CA -0.343 55.798 56.048 0.156 0.000 1.342 295 H CB -0.781 29.080 29.762 0.165 0.000 1.582 295 H HN 0.098 nan 8.280 nan 0.000 0.525 296 L N 0.000 121.414 121.223 0.318 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 296 L CA 0.000 55.043 54.840 0.338 0.000 0.813 296 L CB 0.000 42.268 42.059 0.349 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502