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 1ol2_1_C 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.435 32.600 -0.275 0.000 1.302 2 E N 0.650 120.814 120.200 -0.061 0.000 2.216 2 E HA 0.066 4.415 4.350 -0.001 0.000 0.192 2 E C 1.304 177.823 176.600 -0.135 0.000 0.988 2 E CA 1.062 57.414 56.400 -0.079 0.000 0.834 2 E CB -0.130 29.528 29.700 -0.070 0.000 0.772 2 E HN 0.368 nan 8.360 nan 0.000 0.479 3 N N -0.072 118.475 118.700 -0.254 0.000 2.515 3 N HA 0.025 4.764 4.740 -0.001 0.000 0.185 3 N C -0.632 174.566 175.510 -0.521 0.000 1.109 3 N CA 0.463 53.260 53.050 -0.422 0.000 0.903 3 N CB 0.143 38.286 38.487 -0.574 0.000 0.969 3 N HN 0.074 nan 8.380 nan 0.000 0.450 4 F N 0.405 120.291 119.950 -0.106 0.000 2.458 4 F HA 0.372 4.898 4.527 -0.001 0.000 0.330 4 F C 0.542 176.276 175.800 -0.112 0.000 1.082 4 F CA -1.128 56.806 58.000 -0.111 0.000 0.995 4 F CB 1.430 40.344 39.000 -0.144 0.000 1.170 4 F HN -0.204 nan 8.300 nan 0.000 0.478 5 Q N 3.347 123.212 119.800 0.109 0.000 2.290 5 Q HA 0.327 4.666 4.340 -0.001 0.000 0.269 5 Q C -1.177 174.819 176.000 -0.007 0.000 1.016 5 Q CA -0.963 54.848 55.803 0.014 0.000 0.754 5 Q CB 1.430 30.165 28.738 -0.006 0.000 1.247 5 Q HN 0.637 nan 8.270 nan 0.000 0.451 6 K N 2.494 122.853 120.400 -0.068 0.000 2.298 6 K HA 0.249 4.568 4.320 -0.001 0.000 0.280 6 K C -0.610 175.956 176.600 -0.057 0.000 1.032 6 K CA -0.447 55.774 56.287 -0.110 0.000 0.958 6 K CB 1.290 33.594 32.500 -0.326 0.000 0.978 6 K HN 0.448 nan 8.250 nan 0.000 0.472 7 V N 1.772 121.678 119.914 -0.014 0.000 2.599 7 V HA 0.022 4.141 4.120 -0.001 0.000 0.237 7 V C 0.177 176.294 176.094 0.039 0.000 1.081 7 V CA 0.805 63.100 62.300 -0.009 0.000 1.107 7 V CB -0.552 31.240 31.823 -0.052 0.000 0.808 7 V HN 1.036 nan 8.190 nan 0.000 0.486 8 E N -0.680 119.577 120.200 0.094 0.000 2.392 8 E HA 0.384 4.733 4.350 -0.001 0.000 0.279 8 E C -1.197 175.535 176.600 0.221 0.000 0.964 8 E CA -0.968 55.518 56.400 0.144 0.000 0.777 8 E CB 1.955 31.686 29.700 0.053 0.000 1.249 8 E HN -0.023 nan 8.360 nan 0.000 0.449 9 K N 2.100 122.579 120.400 0.133 0.000 2.451 9 K HA 0.090 4.409 4.320 -0.001 0.000 0.280 9 K C 0.637 177.180 176.600 -0.095 0.000 1.020 9 K CA 0.235 56.406 56.287 -0.193 0.000 1.008 9 K CB 0.381 32.737 32.500 -0.239 0.000 0.917 9 K HN 0.690 nan 8.250 nan 0.000 0.478 10 I N -0.054 120.452 120.570 -0.107 0.000 4.154 10 I HA 0.346 4.515 4.170 -0.001 0.000 0.334 10 I C 0.650 176.739 176.117 -0.047 0.000 1.371 10 I CA -0.466 60.819 61.300 -0.026 0.000 1.110 10 I CB 0.792 38.834 38.000 0.071 0.000 1.085 10 I HN 0.661 nan 8.210 nan 0.000 0.398 11 G N 1.013 109.754 108.800 -0.100 0.000 2.333 11 G HA2 0.308 4.267 3.960 -0.001 0.000 0.288 11 G HA3 0.308 4.267 3.960 -0.001 0.000 0.288 11 G C -2.004 172.832 174.900 -0.106 0.000 1.286 11 G CA -0.629 44.420 45.100 -0.086 0.000 0.865 11 G HN 0.136 nan 8.290 nan 0.000 0.506 12 E N -1.198 118.955 120.200 -0.077 0.000 2.248 12 E HA 0.628 4.977 4.350 -0.001 0.000 0.267 12 E C 0.398 176.963 176.600 -0.057 0.000 0.877 12 E CA 0.040 56.401 56.400 -0.065 0.000 0.759 12 E CB 2.043 31.709 29.700 -0.056 0.000 1.182 12 E HN 0.839 nan 8.360 nan 0.000 0.418 13 G N -0.006 108.770 108.800 -0.039 0.000 2.990 13 G HA2 0.213 4.172 3.960 -0.001 0.000 0.208 13 G HA3 0.213 4.172 3.960 -0.001 0.000 0.208 13 G C 0.739 175.572 174.900 -0.112 0.000 1.334 13 G CA 0.144 45.205 45.100 -0.065 0.000 1.024 13 G HN 0.561 nan 8.290 nan 0.000 0.574 14 T N -1.838 112.566 114.554 -0.250 0.000 2.851 14 T HA -0.018 4.331 4.350 -0.001 0.000 0.262 14 T C 1.726 176.260 174.700 -0.277 0.000 1.043 14 T CA 1.563 63.469 62.100 -0.324 0.000 1.140 14 T CB -0.467 68.125 68.868 -0.459 0.000 0.872 14 T HN 0.427 nan 8.240 nan 0.000 0.446 15 Y N 2.034 122.335 120.300 0.002 0.000 2.612 15 Y HA 0.545 5.094 4.550 -0.001 0.000 0.239 15 Y C 2.534 178.428 175.900 -0.010 0.000 0.995 15 Y CA 0.386 58.486 58.100 -0.000 0.000 1.026 15 Y CB -1.079 37.383 38.460 0.003 0.000 1.046 15 Y HN 0.309 nan 8.280 nan 0.000 0.467 16 G N -0.105 108.846 108.800 0.251 0.000 3.374 16 G HA2 0.480 4.439 3.960 -0.001 0.000 0.200 16 G HA3 0.480 4.439 3.960 -0.001 0.000 0.200 16 G C -0.884 174.056 174.900 0.067 0.000 1.801 16 G CA -0.142 45.023 45.100 0.108 0.000 0.842 16 G HN 0.122 nan 8.290 nan 0.000 0.688 17 V N -0.358 119.580 119.914 0.040 0.000 2.960 17 V HA 0.632 4.751 4.120 -0.001 0.000 0.315 17 V C -0.567 175.492 176.094 -0.058 0.000 1.087 17 V CA -0.685 61.585 62.300 -0.051 0.000 0.982 17 V CB 1.991 33.741 31.823 -0.122 0.000 1.039 17 V HN 0.322 nan 8.190 nan 0.000 0.437 18 V N 2.367 122.187 119.914 -0.156 0.000 2.495 18 V HA 0.517 4.636 4.120 -0.001 0.000 0.298 18 V C -1.198 174.759 176.094 -0.229 0.000 1.031 18 V CA -0.617 61.634 62.300 -0.081 0.000 0.871 18 V CB 1.483 33.295 31.823 -0.019 0.000 0.988 18 V HN 0.744 nan 8.190 nan 0.000 0.432 19 Y N 2.560 122.904 120.300 0.074 0.000 2.468 19 Y HA 0.491 5.041 4.550 -0.001 0.000 0.342 19 Y C 0.321 176.234 175.900 0.023 0.000 1.021 19 Y CA -0.821 57.305 58.100 0.044 0.000 1.079 19 Y CB 2.092 40.578 38.460 0.045 0.000 1.226 19 Y HN 0.539 nan 8.280 nan 0.000 0.460 20 K N 2.669 123.164 120.400 0.159 0.000 2.299 20 K HA 0.765 5.084 4.320 -0.001 0.000 0.268 20 K C -1.147 175.422 176.600 -0.052 0.000 1.075 20 K CA -0.273 55.978 56.287 -0.060 0.000 0.936 20 K CB 0.376 32.698 32.500 -0.297 0.000 1.228 20 K HN 0.701 nan 8.250 nan 0.000 0.454 21 A N 4.100 126.898 122.820 -0.037 0.000 2.282 21 A HA 0.721 5.040 4.320 -0.001 0.000 0.324 21 A C -0.878 176.710 177.584 0.007 0.000 1.119 21 A CA -1.043 50.984 52.037 -0.016 0.000 0.880 21 A CB 0.800 19.793 19.000 -0.012 0.000 1.294 21 A HN 0.950 nan 8.150 nan 0.000 0.493 22 R N 0.848 121.393 120.500 0.076 0.000 2.673 22 R HA 0.439 4.778 4.340 -0.001 0.000 0.281 22 R C -1.212 175.182 176.300 0.157 0.000 0.991 22 R CA -0.822 55.332 56.100 0.091 0.000 0.896 22 R CB 1.114 31.421 30.300 0.012 0.000 1.201 22 R HN 0.556 nan 8.270 nan 0.000 0.457 23 N N 2.107 120.892 118.700 0.142 0.000 2.475 23 N HA 0.037 4.776 4.740 -0.001 0.000 0.267 23 N C -0.039 175.423 175.510 -0.079 0.000 1.169 23 N CA 0.103 53.130 53.050 -0.038 0.000 0.947 23 N CB 1.277 39.737 38.487 -0.045 0.000 1.061 23 N HN 0.664 nan 8.380 nan 0.000 0.466 24 K N 3.037 123.353 120.400 -0.140 0.000 2.228 24 K HA 0.076 4.395 4.320 -0.001 0.000 0.202 24 K C 1.468 178.013 176.600 -0.092 0.000 1.051 24 K CA 0.742 56.970 56.287 -0.098 0.000 0.960 24 K CB 0.299 32.734 32.500 -0.108 0.000 0.743 24 K HN 0.521 nan 8.250 nan 0.000 0.458 25 L N 0.095 121.244 121.223 -0.124 0.000 2.127 25 L HA -0.062 4.277 4.340 -0.001 0.000 0.203 25 L C 2.376 179.205 176.870 -0.069 0.000 1.080 25 L CA 1.362 56.144 54.840 -0.098 0.000 0.768 25 L CB -0.442 41.543 42.059 -0.123 0.000 0.924 25 L HN 0.261 nan 8.230 nan 0.000 0.444 26 T N -4.805 109.709 114.554 -0.068 0.000 2.990 26 T HA 0.258 4.607 4.350 -0.001 0.000 0.249 26 T C 1.482 176.174 174.700 -0.014 0.000 1.039 26 T CA 0.550 62.629 62.100 -0.035 0.000 1.036 26 T CB 0.826 69.679 68.868 -0.024 0.000 0.994 26 T HN 0.384 nan 8.240 nan 0.000 0.489 27 G N 1.659 110.452 108.800 -0.012 0.000 2.159 27 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.256 27 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.256 27 G C -0.152 174.768 174.900 0.033 0.000 0.977 27 G CA 0.262 45.366 45.100 0.007 0.000 0.652 27 G HN 0.866 nan 8.290 nan 0.000 0.531 28 E N 0.443 120.673 120.200 0.051 0.000 2.415 28 E HA 0.352 4.701 4.350 -0.001 0.000 0.263 28 E C 0.458 177.122 176.600 0.107 0.000 0.995 28 E CA -0.360 56.092 56.400 0.086 0.000 0.915 28 E CB 0.563 30.325 29.700 0.104 0.000 0.951 28 E HN 0.162 nan 8.360 nan 0.000 0.449 29 V N 6.282 126.257 119.914 0.101 0.000 2.432 29 V HA 0.221 4.340 4.120 -0.001 0.000 0.271 29 V C 0.335 176.518 176.094 0.149 0.000 1.046 29 V CA -0.285 62.058 62.300 0.070 0.000 0.945 29 V CB 0.674 32.510 31.823 0.023 0.000 0.992 29 V HN 0.545 nan 8.190 nan 0.000 0.471 30 V N 2.360 122.336 119.914 0.103 0.000 3.126 30 V HA 1.028 5.147 4.120 -0.001 0.000 0.314 30 V C -0.073 176.109 176.094 0.147 0.000 1.138 30 V CA -1.033 61.353 62.300 0.144 0.000 1.034 30 V CB 2.095 33.937 31.823 0.032 0.000 1.075 30 V HN 0.966 nan 8.190 nan 0.000 0.442 31 A N 2.611 125.576 122.820 0.241 0.000 2.271 31 A HA 0.813 5.132 4.320 -0.001 0.000 0.317 31 A C -0.548 177.171 177.584 0.227 0.000 1.245 31 A CA -0.602 51.594 52.037 0.266 0.000 0.857 31 A CB 0.289 19.480 19.000 0.318 0.000 1.175 31 A HN 0.945 nan 8.150 nan 0.000 0.512 32 L N 3.472 124.804 121.223 0.181 0.000 2.272 32 L HA 0.313 4.652 4.340 -0.001 0.000 0.284 32 L C 0.342 177.376 176.870 0.274 0.000 1.045 32 L CA -0.268 54.678 54.840 0.177 0.000 0.842 32 L CB 0.930 43.062 42.059 0.122 0.000 1.224 32 L HN 0.662 nan 8.230 nan 0.000 0.430 33 K N 3.827 124.406 120.400 0.297 0.000 2.298 33 K HA 0.274 4.593 4.320 -0.001 0.000 0.280 33 K C -0.253 176.410 176.600 0.105 0.000 1.032 33 K CA -0.281 56.154 56.287 0.246 0.000 0.958 33 K CB 1.179 33.905 32.500 0.377 0.000 0.978 33 K HN 0.355 nan 8.250 nan 0.000 0.472 34 K N 4.770 125.182 120.400 0.021 0.000 2.579 34 K HA 0.278 4.597 4.320 -0.001 0.000 0.250 34 K C -1.301 175.181 176.600 -0.196 0.000 0.952 34 K CA -0.559 55.605 56.287 -0.204 0.000 0.857 34 K CB 0.775 33.212 32.500 -0.106 0.000 1.123 34 K HN 0.445 nan 8.250 nan 0.000 0.433 35 I N 3.306 123.690 120.570 -0.310 0.000 2.359 35 I HA 0.337 4.506 4.170 -0.001 0.000 0.294 35 I C 0.155 176.153 176.117 -0.198 0.000 0.987 35 I CA -0.689 60.471 61.300 -0.233 0.000 1.225 35 I CB 1.521 39.320 38.000 -0.334 0.000 1.366 35 I HN 0.415 nan 8.210 nan 0.000 0.466 36 R N 6.010 126.447 120.500 -0.105 0.000 2.196 36 R HA 0.422 4.761 4.340 -0.001 0.000 0.340 36 R C -0.377 175.893 176.300 -0.050 0.000 1.043 36 R CA -0.166 55.887 56.100 -0.079 0.000 0.883 36 R CB 0.393 30.668 30.300 -0.041 0.000 1.078 36 R HN 0.662 nan 8.270 nan 0.000 0.462 37 L N 4.238 125.429 121.223 -0.054 0.000 2.978 37 L HA 0.192 4.532 4.340 -0.001 0.000 0.239 37 L C -0.431 176.431 176.870 -0.012 0.000 1.293 37 L CA -0.641 54.181 54.840 -0.029 0.000 1.085 37 L CB -0.370 41.671 42.059 -0.031 0.000 1.432 37 L HN 0.697 nan 8.230 nan 0.000 0.512 38 D N -1.192 119.202 120.400 -0.010 0.000 2.648 38 D HA -0.172 4.468 4.640 -0.001 0.000 0.229 38 D C 1.161 177.463 176.300 0.003 0.000 1.119 38 D CA 0.408 54.408 54.000 -0.000 0.000 0.850 38 D CB 0.554 41.355 40.800 0.002 0.000 1.169 38 D HN -0.044 nan 8.370 nan 0.000 0.489 39 T N 0.110 114.667 114.554 0.006 0.000 3.439 39 T HA -0.049 4.300 4.350 -0.001 0.000 0.251 39 T C 0.770 175.475 174.700 0.008 0.000 1.108 39 T CA 0.009 62.114 62.100 0.008 0.000 0.982 39 T CB -0.372 68.502 68.868 0.009 0.000 1.024 39 T HN 0.408 nan 8.240 nan 0.000 0.573 40 E N 0.484 120.689 120.200 0.008 0.000 2.499 40 E HA 0.170 4.519 4.350 -0.001 0.000 0.199 40 E C 1.064 177.670 176.600 0.010 0.000 1.016 40 E CA -0.021 56.384 56.400 0.009 0.000 0.933 40 E CB 0.280 29.985 29.700 0.008 0.000 1.050 40 E HN 0.682 nan 8.360 nan 0.000 0.462 41 T N -2.626 111.934 114.554 0.011 0.000 2.121 41 T HA 0.333 4.682 4.350 -0.001 0.000 0.197 41 T C 0.617 175.325 174.700 0.015 0.000 0.822 41 T CA -0.533 61.575 62.100 0.013 0.000 1.195 41 T CB 0.113 68.990 68.868 0.015 0.000 3.009 41 T HN -0.110 nan 8.240 nan 0.000 0.449 42 E N 0.733 120.943 120.200 0.018 0.000 2.758 42 E HA 0.419 4.768 4.350 -0.001 0.000 0.215 42 E C 0.874 177.487 176.600 0.021 0.000 0.985 42 E CA 0.312 56.724 56.400 0.019 0.000 1.102 42 E CB 0.770 30.484 29.700 0.023 0.000 1.042 42 E HN 0.987 nan 8.360 nan 0.000 0.480 43 G N 0.872 109.683 108.800 0.018 0.000 2.508 43 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.220 43 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.220 43 G C -0.184 174.725 174.900 0.016 0.000 1.287 43 G CA -0.386 44.724 45.100 0.016 0.000 0.916 43 G HN 0.052 nan 8.290 nan 0.000 0.574 44 V N 3.411 123.335 119.914 0.016 0.000 2.479 44 V HA 0.368 4.487 4.120 -0.001 0.000 0.281 44 V C -1.211 174.907 176.094 0.041 0.000 1.031 44 V CA -0.257 62.050 62.300 0.012 0.000 1.038 44 V CB 0.760 32.587 31.823 0.007 0.000 0.981 44 V HN 0.646 nan 8.190 nan 0.000 0.478 45 P HA 0.078 nan 4.420 nan 0.000 0.268 45 P C 1.007 178.381 177.300 0.124 0.000 1.208 45 P CA 0.003 63.171 63.100 0.114 0.000 0.777 45 P CB 0.549 32.374 31.700 0.208 0.000 0.875 46 S N 0.753 116.515 115.700 0.103 0.000 2.383 46 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 46 S C 1.725 176.404 174.600 0.131 0.000 1.030 46 S CA 1.961 60.219 58.200 0.098 0.000 1.002 46 S CB -1.937 61.309 63.200 0.075 0.000 0.829 46 S HN 0.630 nan 8.310 nan 0.000 0.467 47 T N 0.957 115.604 114.554 0.154 0.000 2.699 47 T HA -0.039 4.310 4.350 -0.001 0.000 0.268 47 T C 2.015 176.912 174.700 0.327 0.000 1.036 47 T CA 1.461 63.662 62.100 0.169 0.000 1.147 47 T CB -1.094 67.782 68.868 0.013 0.000 0.862 47 T HN 0.636 nan 8.240 nan 0.000 0.446 48 A N 1.903 124.996 122.820 0.454 0.000 1.872 48 A HA 0.128 4.447 4.320 -0.001 0.000 0.214 48 A C 2.459 180.126 177.584 0.138 0.000 1.187 48 A CA 1.170 53.372 52.037 0.276 0.000 0.614 48 A CB -0.715 18.290 19.000 0.007 0.000 0.826 48 A HN 0.463 nan 8.150 nan 0.000 0.442 49 I N -0.099 120.536 120.570 0.108 0.000 2.185 49 I HA -0.306 3.863 4.170 -0.001 0.000 0.246 49 I C 2.607 178.780 176.117 0.093 0.000 1.088 49 I CA 1.888 63.237 61.300 0.081 0.000 1.347 49 I CB -1.108 36.936 38.000 0.074 0.000 1.041 49 I HN 0.389 nan 8.210 nan 0.000 0.415 50 R N 0.288 120.860 120.500 0.121 0.000 2.062 50 R HA -0.163 4.176 4.340 -0.001 0.000 0.226 50 R C 2.242 178.628 176.300 0.143 0.000 1.125 50 R CA 1.338 57.512 56.100 0.123 0.000 0.966 50 R CB -0.281 30.093 30.300 0.124 0.000 0.861 50 R HN 0.418 nan 8.270 nan 0.000 0.433 51 E N 0.939 121.251 120.200 0.187 0.000 2.150 51 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 51 E C 1.677 178.359 176.600 0.137 0.000 0.985 51 E CA 1.093 57.632 56.400 0.232 0.000 0.814 51 E CB 0.022 29.925 29.700 0.338 0.000 0.752 51 E HN 0.296 nan 8.360 nan 0.000 0.466 52 I N 0.772 121.398 120.570 0.093 0.000 2.235 52 I HA -0.193 3.976 4.170 -0.001 0.000 0.241 52 I C 2.679 178.803 176.117 0.011 0.000 1.085 52 I CA 1.049 62.361 61.300 0.020 0.000 1.378 52 I CB -0.340 37.651 38.000 -0.015 0.000 1.076 52 I HN 0.213 nan 8.210 nan 0.000 0.415 53 S N 1.623 117.343 115.700 0.033 0.000 2.368 53 S HA -0.116 4.353 4.470 -0.001 0.000 0.225 53 S C 2.006 176.619 174.600 0.023 0.000 1.030 53 S CA 1.015 59.232 58.200 0.028 0.000 0.999 53 S CB -0.885 62.340 63.200 0.041 0.000 0.844 53 S HN 0.386 nan 8.310 nan 0.000 0.459 54 L N -0.084 121.160 121.223 0.035 0.000 2.072 54 L HA 0.094 4.433 4.340 -0.001 0.000 0.205 54 L C 2.537 179.364 176.870 -0.071 0.000 1.079 54 L CA 0.529 55.381 54.840 0.020 0.000 0.752 54 L CB -0.609 41.505 42.059 0.091 0.000 0.906 54 L HN 0.279 nan 8.230 nan 0.000 0.436 55 L N 0.777 121.927 121.223 -0.122 0.000 2.275 55 L HA -0.162 4.177 4.340 -0.001 0.000 0.215 55 L C 2.498 179.297 176.870 -0.118 0.000 1.119 55 L CA 1.627 56.336 54.840 -0.218 0.000 0.790 55 L CB -0.654 41.313 42.059 -0.155 0.000 0.919 55 L HN 0.344 nan 8.230 nan 0.000 0.443 56 K N -1.541 118.821 120.400 -0.064 0.000 2.361 56 K HA -0.025 4.294 4.320 -0.001 0.000 0.196 56 K C 1.462 178.051 176.600 -0.018 0.000 1.039 56 K CA 0.711 56.972 56.287 -0.042 0.000 1.001 56 K CB -0.124 32.357 32.500 -0.032 0.000 0.795 56 K HN 0.286 nan 8.250 nan 0.000 0.495 57 E N 0.972 121.167 120.200 -0.009 0.000 2.285 57 E HA 0.051 4.400 4.350 -0.001 0.000 0.194 57 E C 0.017 176.636 176.600 0.032 0.000 0.997 57 E CA 0.273 56.687 56.400 0.024 0.000 0.845 57 E CB 0.150 29.874 29.700 0.040 0.000 0.782 57 E HN 0.290 nan 8.360 nan 0.000 0.491 58 L N 2.587 123.805 121.223 -0.009 0.000 2.352 58 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 58 L C 0.008 176.855 176.870 -0.039 0.000 1.109 58 L CA -0.311 54.547 54.840 0.029 0.000 0.952 58 L CB 0.061 42.083 42.059 -0.062 0.000 1.314 58 L HN 0.014 nan 8.230 nan 0.000 0.427 59 N N 2.790 121.467 118.700 -0.038 0.000 2.485 59 N HA 0.202 4.941 4.740 -0.001 0.000 0.243 59 N C -1.280 174.004 175.510 -0.376 0.000 0.987 59 N CA -0.345 52.617 53.050 -0.146 0.000 0.940 59 N CB 0.698 39.138 38.487 -0.077 0.000 1.122 59 N HN 0.530 nan 8.380 nan 0.000 0.509 60 H N 2.711 121.491 119.070 -0.484 0.000 2.996 60 H HA 0.333 4.888 4.556 -0.001 0.000 0.368 60 H C -1.966 173.169 175.328 -0.323 0.000 1.185 60 H CA -1.166 54.523 56.048 -0.598 0.000 1.160 60 H CB 2.091 31.363 29.762 -0.816 0.000 1.820 60 H HN 0.319 nan 8.280 nan 0.000 0.547 61 P HA -0.084 nan 4.420 nan 0.000 0.220 61 P C -0.295 176.941 177.300 -0.106 0.000 1.144 61 P CA 1.394 64.320 63.100 -0.288 0.000 0.800 61 P CB 0.215 31.712 31.700 -0.339 0.000 0.772 62 N N -1.222 117.520 118.700 0.070 0.000 2.328 62 N HA 0.258 4.998 4.740 -0.001 0.000 0.247 62 N C -0.270 175.260 175.510 0.032 0.000 1.165 62 N CA -0.121 52.963 53.050 0.056 0.000 0.873 62 N CB 0.389 38.919 38.487 0.071 0.000 1.125 62 N HN 0.102 nan 8.380 nan 0.000 0.513 63 I N 1.002 121.585 120.570 0.021 0.000 2.619 63 I HA 0.253 4.423 4.170 -0.001 0.000 0.292 63 I C 0.004 176.120 176.117 -0.002 0.000 1.100 63 I CA -1.423 59.891 61.300 0.023 0.000 1.043 63 I CB 2.182 40.171 38.000 -0.017 0.000 1.239 63 I HN -0.195 nan 8.210 nan 0.000 0.420 64 V N 2.687 122.623 119.914 0.037 0.000 2.694 64 V HA 0.068 4.188 4.120 -0.001 0.000 0.306 64 V C 0.287 176.423 176.094 0.070 0.000 1.054 64 V CA -0.403 61.932 62.300 0.059 0.000 1.161 64 V CB 0.101 31.991 31.823 0.112 0.000 0.916 64 V HN 0.802 nan 8.190 nan 0.000 0.490 65 K N 3.900 124.342 120.400 0.070 0.000 2.312 65 K HA 0.442 4.762 4.320 -0.001 0.000 0.287 65 K C -0.611 176.040 176.600 0.085 0.000 1.062 65 K CA -0.711 55.597 56.287 0.035 0.000 0.934 65 K CB 0.950 33.455 32.500 0.008 0.000 1.027 65 K HN 0.753 nan 8.250 nan 0.000 0.478 66 L N 6.566 127.793 121.223 0.007 0.000 2.315 66 L HA 0.176 4.516 4.340 -0.001 0.000 0.283 66 L C 0.028 176.812 176.870 -0.144 0.000 1.089 66 L CA 0.348 55.090 54.840 -0.163 0.000 0.833 66 L CB 0.551 42.488 42.059 -0.203 0.000 1.170 66 L HN 0.885 nan 8.230 nan 0.000 0.442 67 L N 2.772 123.901 121.223 -0.157 0.000 2.200 67 L HA 0.310 4.649 4.340 -0.001 0.000 0.200 67 L C 0.157 176.983 176.870 -0.074 0.000 1.072 67 L CA 0.435 55.231 54.840 -0.072 0.000 0.787 67 L CB 0.009 42.054 42.059 -0.023 0.000 0.957 67 L HN 0.624 nan 8.230 nan 0.000 0.459 68 D N -2.137 118.188 120.400 -0.124 0.000 2.583 68 D HA 0.415 5.054 4.640 -0.001 0.000 0.248 68 D C -1.395 174.809 176.300 -0.159 0.000 1.209 68 D CA -0.204 53.743 54.000 -0.089 0.000 0.848 68 D CB 3.151 43.946 40.800 -0.008 0.000 1.431 68 D HN -0.380 nan 8.370 nan 0.000 0.436 69 V N 2.452 122.288 119.914 -0.130 0.000 2.409 69 V HA 0.419 4.538 4.120 -0.001 0.000 0.290 69 V C -0.288 175.695 176.094 -0.185 0.000 1.017 69 V CA -0.609 61.568 62.300 -0.205 0.000 0.841 69 V CB 1.205 32.862 31.823 -0.277 0.000 1.003 69 V HN 0.381 nan 8.190 nan 0.000 0.426 70 I N 5.248 125.760 120.570 -0.095 0.000 2.312 70 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 70 I C 0.536 176.652 176.117 -0.001 0.000 1.031 70 I CA 0.123 61.433 61.300 0.015 0.000 1.293 70 I CB 0.348 38.389 38.000 0.067 0.000 1.403 70 I HN 0.529 nan 8.210 nan 0.000 0.484 71 H N 5.145 124.246 119.070 0.051 0.000 2.604 71 H HA 0.359 4.914 4.556 -0.001 0.000 0.306 71 H C 0.418 175.779 175.328 0.054 0.000 1.075 71 H CA -0.414 55.658 56.048 0.040 0.000 1.357 71 H CB 0.881 30.653 29.762 0.017 0.000 1.426 71 H HN 0.608 nan 8.280 nan 0.000 0.470 72 T N -1.083 113.570 114.554 0.165 0.000 2.864 72 T HA 0.082 4.431 4.350 -0.001 0.000 0.276 72 T C 1.212 175.965 174.700 0.088 0.000 1.006 72 T CA -0.834 61.338 62.100 0.119 0.000 0.970 72 T CB 1.805 70.742 68.868 0.115 0.000 1.420 72 T HN 0.639 nan 8.240 nan 0.000 0.601 73 E N 0.582 120.818 120.200 0.059 0.000 2.107 73 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 73 E C 0.797 177.415 176.600 0.031 0.000 0.982 73 E CA 1.455 57.879 56.400 0.040 0.000 0.809 73 E CB -0.080 29.638 29.700 0.030 0.000 0.756 73 E HN 0.783 nan 8.360 nan 0.000 0.459 74 N N -0.305 118.412 118.700 0.029 0.000 2.184 74 N HA 0.072 4.811 4.740 -0.001 0.000 0.234 74 N C -1.104 174.398 175.510 -0.013 0.000 1.282 74 N CA -0.387 52.669 53.050 0.010 0.000 0.877 74 N CB 0.535 39.028 38.487 0.010 0.000 1.184 74 N HN -0.094 nan 8.380 nan 0.000 0.510 75 K N 0.079 120.471 120.400 -0.013 0.000 2.502 75 K HA 0.524 4.843 4.320 -0.001 0.000 0.257 75 K C -1.780 174.761 176.600 -0.100 0.000 0.938 75 K CA -1.019 55.206 56.287 -0.103 0.000 0.819 75 K CB 2.325 34.722 32.500 -0.173 0.000 1.333 75 K HN -0.073 nan 8.250 nan 0.000 0.434 76 L N 2.384 123.481 121.223 -0.209 0.000 2.325 76 L HA 0.437 4.776 4.340 -0.001 0.000 0.281 76 L C -1.746 174.962 176.870 -0.270 0.000 1.004 76 L CA -0.499 54.231 54.840 -0.183 0.000 0.823 76 L CB 0.776 42.716 42.059 -0.199 0.000 1.236 76 L HN 0.561 nan 8.230 nan 0.000 0.415 77 Y N 5.146 125.358 120.300 -0.146 0.000 2.341 77 Y HA 0.547 5.097 4.550 -0.001 0.000 0.337 77 Y C -0.313 175.464 175.900 -0.203 0.000 1.014 77 Y CA -0.684 57.331 58.100 -0.143 0.000 1.111 77 Y CB 1.576 39.966 38.460 -0.116 0.000 1.194 77 Y HN 0.314 nan 8.280 nan 0.000 0.462 78 L N 4.991 126.180 121.223 -0.056 0.000 2.282 78 L HA 0.548 4.887 4.340 -0.001 0.000 0.288 78 L C -0.843 175.881 176.870 -0.243 0.000 1.033 78 L CA -1.017 53.688 54.840 -0.224 0.000 0.807 78 L CB 1.242 43.167 42.059 -0.222 0.000 1.209 78 L HN 0.333 nan 8.230 nan 0.000 0.423 79 V N 3.822 123.509 119.914 -0.379 0.000 2.384 79 V HA 0.460 4.579 4.120 -0.001 0.000 0.287 79 V C -0.307 175.575 176.094 -0.354 0.000 1.020 79 V CA -0.371 61.750 62.300 -0.298 0.000 0.850 79 V CB 1.384 33.021 31.823 -0.310 0.000 0.987 79 V HN 0.420 nan 8.190 nan 0.000 0.436 80 F N 1.827 121.768 119.950 -0.015 0.000 2.575 80 F HA 0.491 5.018 4.527 -0.001 0.000 0.330 80 F C 0.827 176.650 175.800 0.038 0.000 1.056 80 F CA -1.011 56.999 58.000 0.016 0.000 0.964 80 F CB 1.345 40.367 39.000 0.037 0.000 1.258 80 F HN 0.635 nan 8.300 nan 0.000 0.484 81 E N 0.970 121.310 120.200 0.233 0.000 2.437 81 E HA 0.035 4.384 4.350 -0.001 0.000 0.263 81 E C -1.140 175.586 176.600 0.209 0.000 1.030 81 E CA -0.234 56.273 56.400 0.178 0.000 0.934 81 E CB 0.667 30.429 29.700 0.102 0.000 0.943 81 E HN 0.513 nan 8.360 nan 0.000 0.444 82 F N 2.890 122.883 119.950 0.071 0.000 2.385 82 F HA 0.475 5.001 4.527 -0.001 0.000 0.336 82 F C -1.147 174.674 175.800 0.034 0.000 1.100 82 F CA -0.787 57.244 58.000 0.051 0.000 1.116 82 F CB 0.662 39.691 39.000 0.049 0.000 1.166 82 F HN 0.369 nan 8.300 nan 0.000 0.511 83 L N 5.432 126.033 121.223 -1.037 0.000 2.422 83 L HA 0.280 4.619 4.340 -0.001 0.000 0.264 83 L C 0.598 176.760 176.870 -1.179 0.000 0.984 83 L CA -0.813 53.541 54.840 -0.810 0.000 0.819 83 L CB 1.796 43.626 42.059 -0.382 0.000 1.330 83 L HN 0.741 nan 8.230 nan 0.000 0.410 84 H N 1.420 120.055 119.070 -0.725 0.000 2.289 84 H HA -0.156 4.399 4.556 -0.001 0.000 0.294 84 H C 0.292 175.470 175.328 -0.251 0.000 1.095 84 H CA 2.508 58.316 56.048 -0.400 0.000 1.256 84 H CB 0.409 30.079 29.762 -0.153 0.000 1.359 84 H HN 0.649 nan 8.280 nan 0.000 0.487 85 Q N -0.342 119.359 119.800 -0.164 0.000 2.814 85 Q HA 0.218 4.557 4.340 -0.001 0.000 0.322 85 Q C -1.475 174.464 176.000 -0.102 0.000 0.861 85 Q CA -0.638 55.094 55.803 -0.117 0.000 0.773 85 Q CB 1.534 30.271 28.738 -0.002 0.000 1.423 85 Q HN 0.383 nan 8.270 nan 0.000 0.495 86 D N -0.231 120.136 120.400 -0.056 0.000 2.340 86 D HA 0.204 4.843 4.640 -0.001 0.000 0.251 86 D C 0.699 177.013 176.300 0.023 0.000 1.080 86 D CA -0.868 53.101 54.000 -0.053 0.000 0.971 86 D CB 1.154 41.920 40.800 -0.058 0.000 1.137 86 D HN 0.526 nan 8.370 nan 0.000 0.475 87 L N -0.086 121.138 121.223 0.002 0.000 2.201 87 L HA -0.131 4.208 4.340 -0.001 0.000 0.212 87 L C 1.955 178.919 176.870 0.157 0.000 1.105 87 L CA 1.311 56.215 54.840 0.106 0.000 0.775 87 L CB -0.261 41.814 42.059 0.027 0.000 0.913 87 L HN 0.469 nan 8.230 nan 0.000 0.440 88 K N 1.011 121.458 120.400 0.079 0.000 2.009 88 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 88 K C 2.017 178.675 176.600 0.097 0.000 1.049 88 K CA 1.734 58.069 56.287 0.081 0.000 0.929 88 K CB -0.222 32.304 32.500 0.043 0.000 0.714 88 K HN 0.142 nan 8.250 nan 0.000 0.440 89 K N -1.160 119.298 120.400 0.098 0.000 2.147 89 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 89 K C 1.980 178.685 176.600 0.176 0.000 1.049 89 K CA 1.138 57.488 56.287 0.105 0.000 0.936 89 K CB -0.235 32.314 32.500 0.081 0.000 0.722 89 K HN 0.109 nan 8.250 nan 0.000 0.446 90 F N 0.713 120.692 119.950 0.049 0.000 2.293 90 F HA -0.011 4.516 4.527 -0.001 0.000 0.297 90 F C 1.811 177.655 175.800 0.072 0.000 1.089 90 F CA 1.156 59.200 58.000 0.072 0.000 1.377 90 F CB 0.024 39.086 39.000 0.104 0.000 1.051 90 F HN -0.074 nan 8.300 nan 0.000 0.511 91 M N -0.231 119.379 119.600 0.017 0.000 2.156 91 M HA -0.155 4.324 4.480 -0.001 0.000 0.264 91 M C 1.825 178.074 176.300 -0.085 0.000 1.067 91 M CA 1.421 56.668 55.300 -0.088 0.000 1.131 91 M CB -0.368 32.254 32.600 0.036 0.000 1.368 91 M HN -0.051 nan 8.290 nan 0.000 0.416 92 D N 0.521 120.911 120.400 -0.017 0.000 2.084 92 D HA -0.122 4.518 4.640 -0.001 0.000 0.194 92 D C 1.889 178.168 176.300 -0.036 0.000 0.990 92 D CA 1.753 55.747 54.000 -0.011 0.000 0.826 92 D CB -0.279 40.534 40.800 0.021 0.000 0.971 92 D HN 0.342 nan 8.370 nan 0.000 0.453 93 A N 0.171 122.970 122.820 -0.034 0.000 2.125 93 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 93 A C 2.142 179.668 177.584 -0.097 0.000 1.156 93 A CA 1.272 53.287 52.037 -0.036 0.000 0.671 93 A CB -0.085 18.922 19.000 0.011 0.000 0.794 93 A HN 0.114 nan 8.150 nan 0.000 0.459 94 S N -0.949 114.636 115.700 -0.191 0.000 2.539 94 S HA 0.496 4.965 4.470 -0.001 0.000 0.221 94 S C 0.828 175.341 174.600 -0.145 0.000 0.987 94 S CA 0.118 58.176 58.200 -0.237 0.000 0.929 94 S CB 0.057 62.945 63.200 -0.520 0.000 0.832 94 S HN 0.727 nan 8.310 nan 0.000 0.492 95 A N 1.429 124.191 122.820 -0.096 0.000 2.483 95 A HA 0.542 4.861 4.320 -0.001 0.000 0.238 95 A C 1.028 178.584 177.584 -0.046 0.000 1.070 95 A CA 0.363 52.363 52.037 -0.061 0.000 0.770 95 A CB -0.129 18.848 19.000 -0.038 0.000 1.008 95 A HN 1.143 nan 8.150 nan 0.000 0.497 96 L N 0.464 121.663 121.223 -0.040 0.000 2.129 96 L HA -0.206 4.133 4.340 -0.001 0.000 0.483 96 L C 1.234 178.086 176.870 -0.030 0.000 0.714 96 L CA 3.290 58.112 54.840 -0.029 0.000 3.307 96 L CB -1.764 40.283 42.059 -0.019 0.000 0.592 96 L HN 0.961 nan 8.230 nan 0.000 0.792 97 T N 0.379 114.912 114.554 -0.035 0.000 3.044 97 T HA 0.501 4.850 4.350 -0.001 0.000 0.255 97 T C 1.252 175.926 174.700 -0.044 0.000 1.073 97 T CA 1.606 63.687 62.100 -0.031 0.000 1.125 97 T CB -0.897 67.961 68.868 -0.016 0.000 0.908 97 T HN 2.290 nan 8.240 nan 0.000 0.480 98 G N 1.250 110.012 108.800 -0.062 0.000 2.778 98 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.686 98 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.686 98 G C -0.464 174.387 174.900 -0.082 0.000 1.309 98 G CA -0.359 44.700 45.100 -0.068 0.000 0.904 98 G HN 0.627 nan 8.290 nan 0.000 0.593 99 I N 4.050 124.563 120.570 -0.096 0.000 2.556 99 I HA 0.160 4.329 4.170 -0.001 0.000 0.284 99 I C -1.235 174.870 176.117 -0.018 0.000 1.114 99 I CA -1.539 59.714 61.300 -0.078 0.000 1.418 99 I CB 0.831 38.798 38.000 -0.054 0.000 1.394 99 I HN 0.314 nan 8.210 nan 0.000 0.552 100 P HA -0.063 nan 4.420 nan 0.000 0.267 100 P C 0.596 177.900 177.300 0.005 0.000 1.200 100 P CA -0.350 62.747 63.100 -0.005 0.000 0.772 100 P CB 0.726 32.423 31.700 -0.006 0.000 0.855 101 L N 4.369 125.603 121.223 0.017 0.000 2.056 101 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 101 L C -0.756 176.139 176.870 0.042 0.000 1.078 101 L CA 2.128 57.001 54.840 0.055 0.000 0.749 101 L CB -2.653 39.441 42.059 0.058 0.000 0.901 101 L HN 0.358 nan 8.230 nan 0.000 0.433 102 P HA -0.152 nan 4.420 nan 0.000 0.218 102 P C 1.917 179.181 177.300 -0.059 0.000 1.149 102 P CA 0.945 64.020 63.100 -0.042 0.000 0.817 102 P CB 0.066 31.735 31.700 -0.051 0.000 0.785 103 L N -1.192 119.977 121.223 -0.089 0.000 2.209 103 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 103 L C 2.076 178.784 176.870 -0.270 0.000 1.094 103 L CA 1.261 55.957 54.840 -0.240 0.000 0.790 103 L CB -0.904 40.990 42.059 -0.274 0.000 0.932 103 L HN -0.165 nan 8.230 nan 0.000 0.447 104 I N -0.125 120.421 120.570 -0.041 0.000 2.208 104 I HA -0.351 3.818 4.170 -0.001 0.000 0.245 104 I C 2.515 178.761 176.117 0.214 0.000 1.097 104 I CA 1.786 63.171 61.300 0.142 0.000 1.363 104 I CB -0.400 37.749 38.000 0.248 0.000 1.051 104 I HN 0.312 nan 8.210 nan 0.000 0.413 105 K N 0.280 120.788 120.400 0.180 0.000 2.155 105 K HA -0.154 4.165 4.320 -0.001 0.000 0.203 105 K C 2.318 179.056 176.600 0.229 0.000 1.052 105 K CA 1.394 57.810 56.287 0.214 0.000 0.948 105 K CB 0.007 32.440 32.500 -0.112 0.000 0.728 105 K HN 0.097 nan 8.250 nan 0.000 0.448 106 S N -0.332 115.435 115.700 0.113 0.000 2.355 106 S HA -0.124 4.345 4.470 -0.001 0.000 0.222 106 S C 1.780 176.568 174.600 0.314 0.000 1.031 106 S CA 0.826 59.120 58.200 0.156 0.000 0.993 106 S CB -0.325 62.913 63.200 0.062 0.000 0.859 106 S HN 0.367 nan 8.310 nan 0.000 0.453 107 Y N 1.325 121.684 120.300 0.097 0.000 2.128 107 Y HA -0.063 4.486 4.550 -0.001 0.000 0.284 107 Y C 2.315 178.236 175.900 0.035 0.000 1.154 107 Y CA 0.916 59.051 58.100 0.058 0.000 1.149 107 Y CB -1.228 37.278 38.460 0.078 0.000 0.976 107 Y HN 0.327 nan 8.280 nan 0.000 0.505 108 L N -1.013 120.355 121.223 0.242 0.000 2.072 108 L HA -0.129 4.210 4.340 -0.001 0.000 0.205 108 L C 2.213 179.084 176.870 0.002 0.000 1.079 108 L CA 1.336 56.234 54.840 0.097 0.000 0.752 108 L CB -1.191 40.868 42.059 -0.000 0.000 0.906 108 L HN 0.080 nan 8.230 nan 0.000 0.436 109 F N 0.590 120.388 119.950 -0.254 0.000 2.091 109 F HA -0.295 4.231 4.527 -0.001 0.000 0.299 109 F C 2.463 178.055 175.800 -0.348 0.000 1.103 109 F CA 2.279 59.842 58.000 -0.728 0.000 1.228 109 F CB -0.389 38.248 39.000 -0.605 0.000 0.984 109 F HN 0.271 nan 8.300 nan 0.000 0.477 110 Q N -0.205 119.502 119.800 -0.155 0.000 2.083 110 Q HA -0.120 4.219 4.340 -0.001 0.000 0.198 110 Q C 2.363 178.246 176.000 -0.194 0.000 0.969 110 Q CA 1.569 57.262 55.803 -0.184 0.000 0.838 110 Q CB -0.203 28.524 28.738 -0.020 0.000 0.900 110 Q HN 0.459 nan 8.270 nan 0.000 0.436 111 L N 0.275 121.406 121.223 -0.152 0.000 2.093 111 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 111 L C 2.232 178.987 176.870 -0.191 0.000 1.085 111 L CA 0.855 55.601 54.840 -0.156 0.000 0.755 111 L CB -0.346 41.638 42.059 -0.126 0.000 0.904 111 L HN 0.232 nan 8.230 nan 0.000 0.435 112 L N -0.827 120.261 121.223 -0.225 0.000 2.141 112 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 112 L C 2.664 179.371 176.870 -0.272 0.000 1.094 112 L CA 1.106 55.812 54.840 -0.224 0.000 0.763 112 L CB -0.335 41.593 42.059 -0.218 0.000 0.908 112 L HN 0.326 nan 8.230 nan 0.000 0.437 113 Q N -0.501 119.083 119.800 -0.361 0.000 2.079 113 Q HA -0.146 4.194 4.340 -0.001 0.000 0.200 113 Q C 2.241 178.039 176.000 -0.337 0.000 0.974 113 Q CA 1.476 57.093 55.803 -0.310 0.000 0.840 113 Q CB -0.258 28.300 28.738 -0.299 0.000 0.898 113 Q HN 0.577 nan 8.270 nan 0.000 0.430 114 G N 0.399 109.013 108.800 -0.310 0.000 2.408 114 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 114 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 114 G C 1.351 176.126 174.900 -0.208 0.000 1.150 114 G CA 0.199 45.100 45.100 -0.332 0.000 0.776 114 G HN 0.204 nan 8.290 nan 0.000 0.542 115 L N 0.482 121.570 121.223 -0.226 0.000 2.046 115 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 115 L C 3.365 179.999 176.870 -0.393 0.000 1.077 115 L CA 1.420 56.056 54.840 -0.340 0.000 0.747 115 L CB -0.461 41.386 42.059 -0.353 0.000 0.896 115 L HN 0.359 nan 8.230 nan 0.000 0.432 116 A N -0.655 122.034 122.820 -0.219 0.000 1.930 116 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 116 A C 2.098 179.682 177.584 -0.001 0.000 1.175 116 A CA 1.311 53.297 52.037 -0.085 0.000 0.627 116 A CB -0.785 18.191 19.000 -0.041 0.000 0.815 116 A HN 0.379 nan 8.150 nan 0.000 0.443 117 F N 0.257 120.089 119.950 -0.196 0.000 2.134 117 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 117 F C 2.561 178.394 175.800 0.055 0.000 1.097 117 F CA 1.701 59.627 58.000 -0.123 0.000 1.264 117 F CB -0.478 38.226 39.000 -0.493 0.000 1.001 117 F HN 0.316 nan 8.300 nan 0.000 0.479 118 C N -0.435 118.938 119.300 0.122 0.000 2.436 118 C HA -0.205 4.255 4.460 -0.001 0.000 0.277 118 C C 2.680 177.861 174.990 0.318 0.000 1.241 118 C CA 1.544 60.690 59.018 0.214 0.000 1.721 118 C CB -1.639 26.253 27.740 0.253 0.000 2.043 118 C HN 0.527 nan 8.230 nan 0.000 0.472 119 H N 0.565 119.762 119.070 0.212 0.000 2.389 119 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 119 H C 2.435 177.875 175.328 0.187 0.000 1.081 119 H CA 1.489 57.717 56.048 0.299 0.000 1.345 119 H CB -0.103 29.793 29.762 0.224 0.000 1.393 119 H HN 0.586 nan 8.280 nan 0.000 0.520 120 S N 0.403 116.215 115.700 0.186 0.000 2.515 120 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 120 S C 0.923 175.360 174.600 -0.272 0.000 0.987 120 S CA 0.775 58.957 58.200 -0.030 0.000 0.936 120 S CB -0.188 62.974 63.200 -0.065 0.000 0.766 120 S HN 0.476 nan 8.310 nan 0.000 0.528 121 H N 1.776 120.732 119.070 -0.190 0.000 2.507 121 H HA 0.387 4.942 4.556 -0.001 0.000 0.294 121 H C 0.571 175.780 175.328 -0.198 0.000 1.064 121 H CA 0.087 56.006 56.048 -0.215 0.000 1.138 121 H CB 0.020 29.623 29.762 -0.265 0.000 1.515 121 H HN 0.552 nan 8.280 nan 0.000 0.547 122 R N -1.681 118.662 120.500 -0.261 0.000 3.516 122 R HA -0.150 4.189 4.340 -0.001 0.000 0.271 122 R C -1.540 174.458 176.300 -0.503 0.000 1.098 122 R CA 0.678 56.279 56.100 -0.832 0.000 0.732 122 R CB -3.182 26.634 30.300 -0.808 0.000 1.152 122 R HN 0.110 nan 8.270 nan 0.000 0.455 123 V N 0.904 120.882 119.914 0.108 0.000 2.487 123 V HA 0.476 4.595 4.120 -0.001 0.000 0.298 123 V C 0.268 176.720 176.094 0.597 0.000 1.028 123 V CA -0.791 61.715 62.300 0.344 0.000 0.860 123 V CB 1.867 33.874 31.823 0.306 0.000 0.991 123 V HN 0.321 nan 8.190 nan 0.000 0.427 124 L N 4.033 125.560 121.223 0.506 0.000 2.287 124 L HA 0.479 4.818 4.340 -0.001 0.000 0.287 124 L C 1.351 178.316 176.870 0.158 0.000 1.022 124 L CA -0.563 54.468 54.840 0.318 0.000 0.814 124 L CB 1.267 43.416 42.059 0.149 0.000 1.217 124 L HN 0.795 nan 8.230 nan 0.000 0.420 125 H N 4.647 123.728 119.070 0.018 0.000 2.326 125 H HA -0.077 4.478 4.556 -0.001 0.000 0.301 125 H C 1.264 176.446 175.328 -0.243 0.000 1.081 125 H CA 2.030 57.934 56.048 -0.240 0.000 1.334 125 H CB 0.523 30.080 29.762 -0.343 0.000 1.385 125 H HN 0.738 nan 8.280 nan 0.000 0.504 126 R N -0.598 119.878 120.500 -0.040 0.000 3.653 126 R HA -0.198 4.142 4.340 -0.001 0.000 0.485 126 R C -0.766 175.480 176.300 -0.091 0.000 0.840 126 R CA 1.317 57.293 56.100 -0.205 0.000 1.409 126 R CB -1.198 28.821 30.300 -0.468 0.000 2.089 126 R HN 0.479 nan 8.270 nan 0.000 0.482 127 D N -0.254 120.215 120.400 0.114 0.000 3.784 127 D HA 0.186 4.826 4.640 -0.001 0.000 0.261 127 D C -1.031 175.341 176.300 0.119 0.000 1.391 127 D CA -0.227 53.821 54.000 0.080 0.000 0.797 127 D CB 0.282 41.065 40.800 -0.027 0.000 1.391 127 D HN 0.123 nan 8.370 nan 0.000 0.734 128 L N 2.274 123.482 121.223 -0.026 0.000 2.360 128 L HA 0.404 4.743 4.340 -0.001 0.000 0.276 128 L C 0.531 177.238 176.870 -0.273 0.000 1.121 128 L CA 0.322 54.986 54.840 -0.293 0.000 0.845 128 L CB 0.523 42.392 42.059 -0.318 0.000 1.143 128 L HN 0.202 nan 8.230 nan 0.000 0.452 129 K N 2.365 122.552 120.400 -0.354 0.000 2.548 129 K HA 0.472 4.791 4.320 -0.001 0.000 0.282 129 K C -2.769 173.591 176.600 -0.400 0.000 1.006 129 K CA -1.724 54.195 56.287 -0.613 0.000 0.892 129 K CB 1.314 33.542 32.500 -0.454 0.000 1.499 129 K HN -0.083 nan 8.250 nan 0.000 0.433 130 P HA -0.179 nan 4.420 nan 0.000 0.216 130 P C 0.860 178.092 177.300 -0.114 0.000 1.150 130 P CA 1.494 64.495 63.100 -0.165 0.000 0.843 130 P CB 0.171 31.839 31.700 -0.054 0.000 0.787 131 Q N -0.888 118.846 119.800 -0.110 0.000 2.170 131 Q HA -0.111 4.228 4.340 -0.001 0.000 0.203 131 Q C 1.314 177.252 176.000 -0.104 0.000 0.976 131 Q CA 1.262 57.013 55.803 -0.087 0.000 0.858 131 Q CB -0.702 27.987 28.738 -0.081 0.000 0.907 131 Q HN 0.321 nan 8.270 nan 0.000 0.433 132 N N -0.505 118.120 118.700 -0.125 0.000 2.280 132 N HA 0.109 4.848 4.740 -0.001 0.000 0.192 132 N C -0.611 174.818 175.510 -0.134 0.000 1.109 132 N CA 0.239 53.221 53.050 -0.113 0.000 0.855 132 N CB 0.518 38.958 38.487 -0.078 0.000 0.974 132 N HN 0.209 nan 8.380 nan 0.000 0.482 133 L N 1.385 122.513 121.223 -0.159 0.000 2.264 133 L HA 0.431 4.770 4.340 -0.001 0.000 0.289 133 L C -0.212 176.553 176.870 -0.174 0.000 1.044 133 L CA -0.449 54.286 54.840 -0.175 0.000 0.807 133 L CB 1.317 43.257 42.059 -0.198 0.000 1.192 133 L HN -0.212 nan 8.230 nan 0.000 0.425 134 L N 5.332 126.443 121.223 -0.187 0.000 2.307 134 L HA 0.605 4.944 4.340 -0.001 0.000 0.284 134 L C -0.037 176.680 176.870 -0.256 0.000 1.023 134 L CA -0.658 54.061 54.840 -0.202 0.000 0.810 134 L CB 1.763 43.706 42.059 -0.194 0.000 1.231 134 L HN 0.587 nan 8.230 nan 0.000 0.423 135 I N 0.063 120.474 120.570 -0.265 0.000 2.648 135 I HA 0.605 4.774 4.170 -0.001 0.000 0.304 135 I C -0.569 175.416 176.117 -0.221 0.000 1.009 135 I CA -0.681 60.435 61.300 -0.306 0.000 1.114 135 I CB 1.927 39.686 38.000 -0.402 0.000 1.293 135 I HN 0.619 nan 8.210 nan 0.000 0.449 136 N N 1.193 119.780 118.700 -0.188 0.000 2.813 136 N HA 0.334 5.073 4.740 -0.001 0.000 0.320 136 N C 0.583 176.004 175.510 -0.149 0.000 1.315 136 N CA -0.035 52.933 53.050 -0.136 0.000 0.871 136 N CB 0.513 38.935 38.487 -0.108 0.000 1.241 136 N HN 0.746 nan 8.380 nan 0.000 0.602 137 T N -3.757 110.717 114.554 -0.134 0.000 3.067 137 T HA 0.133 4.482 4.350 -0.001 0.000 0.257 137 T C 0.356 175.003 174.700 -0.089 0.000 1.105 137 T CA 0.705 62.706 62.100 -0.166 0.000 1.104 137 T CB -0.333 68.434 68.868 -0.168 0.000 0.925 137 T HN 0.549 nan 8.240 nan 0.000 0.498 138 E N 0.761 120.927 120.200 -0.058 0.000 2.463 138 E HA 0.452 4.801 4.350 -0.001 0.000 0.193 138 E C 1.435 178.027 176.600 -0.013 0.000 1.041 138 E CA 0.388 56.771 56.400 -0.029 0.000 0.879 138 E CB 0.122 29.809 29.700 -0.021 0.000 0.997 138 E HN 0.597 nan 8.360 nan 0.000 0.478 139 G N 0.069 108.866 108.800 -0.005 0.000 2.179 139 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 139 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 139 G C 0.412 175.382 174.900 0.117 0.000 0.990 139 G CA -0.194 44.942 45.100 0.061 0.000 0.646 139 G HN 0.484 nan 8.290 nan 0.000 0.517 140 A N -0.082 122.749 122.820 0.018 0.000 2.316 140 A HA 0.825 5.144 4.320 -0.001 0.000 0.284 140 A C -0.001 177.498 177.584 -0.142 0.000 1.115 140 A CA 0.041 52.062 52.037 -0.028 0.000 0.812 140 A CB 0.903 19.869 19.000 -0.058 0.000 1.064 140 A HN 1.269 nan 8.150 nan 0.000 0.489 141 I N 0.693 121.137 120.570 -0.211 0.000 2.689 141 I HA 0.527 4.696 4.170 -0.001 0.000 0.299 141 I C -0.821 175.170 176.117 -0.209 0.000 1.059 141 I CA -0.703 60.383 61.300 -0.358 0.000 1.055 141 I CB 1.822 39.409 38.000 -0.688 0.000 1.243 141 I HN 0.703 nan 8.210 nan 0.000 0.425 142 K N 7.193 127.480 120.400 -0.189 0.000 2.426 142 K HA 0.524 4.844 4.320 -0.001 0.000 0.251 142 K C -1.455 175.094 176.600 -0.086 0.000 0.941 142 K CA -0.880 55.341 56.287 -0.109 0.000 0.808 142 K CB 2.484 34.935 32.500 -0.082 0.000 1.265 142 K HN 0.499 nan 8.250 nan 0.000 0.432 143 L N 2.010 123.225 121.223 -0.013 0.000 2.367 143 L HA 0.430 4.769 4.340 -0.001 0.000 0.275 143 L C 0.242 177.240 176.870 0.213 0.000 1.129 143 L CA -0.118 54.740 54.840 0.029 0.000 0.839 143 L CB 0.909 43.028 42.059 0.100 0.000 1.133 143 L HN 0.823 nan 8.230 nan 0.000 0.453 144 A N 1.930 124.841 122.820 0.152 0.000 2.548 144 A HA 0.476 4.795 4.320 -0.001 0.000 0.282 144 A C -0.479 177.250 177.584 0.242 0.000 1.288 144 A CA -0.428 51.753 52.037 0.241 0.000 0.748 144 A CB 0.956 19.949 19.000 -0.012 0.000 1.339 144 A HN 0.738 nan 8.150 nan 0.000 0.475 145 D N -1.351 119.124 120.400 0.126 0.000 3.082 145 D HA -0.139 4.500 4.640 -0.001 0.000 0.234 145 D C -0.858 175.406 176.300 -0.059 0.000 1.159 145 D CA 0.506 54.526 54.000 0.034 0.000 0.875 145 D CB -0.745 40.023 40.800 -0.054 0.000 0.946 145 D HN 0.396 nan 8.370 nan 0.000 0.411 146 F N 0.012 119.906 119.950 -0.093 0.000 2.663 146 F HA 0.266 4.792 4.527 -0.001 0.000 0.299 146 F C 2.229 177.949 175.800 -0.133 0.000 1.143 146 F CA 0.360 58.239 58.000 -0.203 0.000 1.387 146 F CB 0.324 39.295 39.000 -0.050 0.000 1.019 146 F HN 0.302 nan 8.300 nan 0.000 0.523 147 G N -0.187 108.598 108.800 -0.025 0.000 2.443 147 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.219 147 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.219 147 G C 1.359 176.231 174.900 -0.047 0.000 1.131 147 G CA 0.453 45.541 45.100 -0.020 0.000 0.775 147 G HN 0.401 nan 8.290 nan 0.000 0.547 148 L N 0.649 121.788 121.223 -0.140 0.000 2.818 148 L HA 0.453 4.792 4.340 -0.001 0.000 0.243 148 L C 1.231 178.001 176.870 -0.166 0.000 1.185 148 L CA -0.616 54.150 54.840 -0.124 0.000 0.988 148 L CB 0.334 42.291 42.059 -0.170 0.000 1.292 148 L HN 0.175 nan 8.230 nan 0.000 0.519 149 A N 0.685 123.418 122.820 -0.145 0.000 2.304 149 A HA 0.731 5.050 4.320 -0.001 0.000 0.271 149 A C -0.050 177.565 177.584 0.051 0.000 1.091 149 A CA -0.230 51.752 52.037 -0.092 0.000 0.812 149 A CB 0.545 19.560 19.000 0.026 0.000 1.056 149 A HN 0.192 nan 8.150 nan 0.000 0.489 150 R N 0.083 120.641 120.500 0.097 0.000 2.564 150 R HA 0.501 4.841 4.340 -0.001 0.000 0.284 150 R C -0.702 175.718 176.300 0.200 0.000 1.031 150 R CA -0.383 55.801 56.100 0.141 0.000 0.904 150 R CB 1.673 32.049 30.300 0.127 0.000 1.199 150 R HN 0.921 nan 8.270 nan 0.000 0.443 151 A N 3.521 126.431 122.820 0.149 0.000 2.491 151 A HA 0.247 4.566 4.320 -0.001 0.000 0.261 151 A C 0.405 178.068 177.584 0.131 0.000 1.101 151 A CA -0.075 52.013 52.037 0.085 0.000 0.772 151 A CB -0.554 18.461 19.000 0.024 0.000 1.043 151 A HN 0.648 nan 8.150 nan 0.000 0.501 152 F N 1.922 121.903 119.950 0.052 0.000 2.837 152 F HA 0.459 4.985 4.527 -0.001 0.000 0.298 152 F C 1.215 177.021 175.800 0.010 0.000 1.161 152 F CA -0.531 57.491 58.000 0.036 0.000 1.353 152 F CB -0.483 38.535 39.000 0.031 0.000 0.951 152 F HN 0.479 nan 8.300 nan 0.000 0.508 153 G N 0.895 109.602 108.800 -0.155 0.000 2.505 153 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.220 153 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.220 153 G C 0.591 175.486 174.900 -0.008 0.000 1.145 153 G CA 1.012 46.049 45.100 -0.106 0.000 0.761 153 G HN 0.301 nan 8.290 nan 0.000 0.571 154 V N 1.584 121.516 119.914 0.029 0.000 2.612 154 V HA 0.371 4.490 4.120 -0.001 0.000 0.301 154 V C -1.998 174.135 176.094 0.065 0.000 1.046 154 V CA -1.751 60.566 62.300 0.029 0.000 0.946 154 V CB 2.069 33.910 31.823 0.030 0.000 1.003 154 V HN 0.029 nan 8.190 nan 0.000 0.459 155 P HA 0.109 nan 4.420 nan 0.000 0.268 155 P C -0.811 176.530 177.300 0.068 0.000 1.204 155 P CA 0.015 63.061 63.100 -0.091 0.000 0.768 155 P CB 0.320 31.679 31.700 -0.568 0.000 0.842 156 V N 5.235 125.291 119.914 0.238 0.000 2.408 156 V HA 0.206 4.326 4.120 -0.001 0.000 0.267 156 V C 1.086 177.501 176.094 0.536 0.000 1.047 156 V CA -0.372 62.152 62.300 0.374 0.000 0.937 156 V CB 0.099 32.154 31.823 0.386 0.000 0.999 156 V HN 0.466 nan 8.190 nan 0.000 0.472 157 R N 2.416 123.205 120.500 0.481 0.000 2.590 157 R HA 0.194 4.533 4.340 -0.001 0.000 0.274 157 R C 0.525 177.027 176.300 0.336 0.000 1.061 157 R CA -0.004 56.308 56.100 0.354 0.000 1.081 157 R CB 0.380 30.799 30.300 0.199 0.000 0.984 157 R HN 0.721 nan 8.270 nan 0.000 0.448 158 T N 3.381 117.954 114.554 0.031 0.000 2.902 158 T HA 0.019 4.368 4.350 -0.001 0.000 0.301 158 T C -0.531 174.285 174.700 0.193 0.000 1.012 158 T CA 0.270 62.322 62.100 -0.081 0.000 1.151 158 T CB 0.060 68.740 68.868 -0.314 0.000 0.946 158 T HN 0.152 nan 8.240 nan 0.000 0.542 159 Y N 2.833 123.164 120.300 0.052 0.000 2.402 159 Y HA 0.176 4.725 4.550 -0.001 0.000 0.333 159 Y C 1.585 177.442 175.900 -0.070 0.000 1.076 159 Y CA -1.412 56.720 58.100 0.053 0.000 1.299 159 Y CB -0.210 38.335 38.460 0.141 0.000 1.197 159 Y HN 0.561 nan 8.280 nan 0.000 0.517 160 T N 3.265 117.806 114.554 -0.021 0.000 2.754 160 T HA 0.028 4.378 4.350 -0.001 0.000 0.282 160 T C -0.355 174.213 174.700 -0.221 0.000 0.923 160 T CA -0.603 61.333 62.100 -0.274 0.000 1.164 160 T CB -0.788 67.939 68.868 -0.236 0.000 0.873 160 T HN 0.615 nan 8.240 nan 0.000 0.537 161 H N 1.527 120.650 119.070 0.089 0.000 2.119 161 H HA -0.169 4.386 4.556 -0.001 0.000 0.293 161 H C 0.423 175.815 175.328 0.106 0.000 0.787 161 H CA 1.077 57.176 56.048 0.086 0.000 0.969 161 H CB -1.063 28.731 29.762 0.054 0.000 1.521 161 H HN 0.949 nan 8.280 nan 0.000 0.270 162 E N 0.531 120.862 120.200 0.217 0.000 2.280 162 E HA 0.465 4.814 4.350 -0.001 0.000 0.264 162 E C 0.563 177.245 176.600 0.137 0.000 1.064 162 E CA -0.953 55.559 56.400 0.186 0.000 0.900 162 E CB 1.885 31.727 29.700 0.237 0.000 1.123 162 E HN 0.262 nan 8.360 nan 0.000 0.418 163 V N 0.893 120.867 119.914 0.101 0.000 2.096 163 V HA 0.310 4.429 4.120 -0.001 0.000 0.259 163 V C 0.003 176.122 176.094 0.042 0.000 1.420 163 V CA -0.437 61.902 62.300 0.065 0.000 1.336 163 V CB -0.655 31.197 31.823 0.048 0.000 1.394 163 V HN 0.536 nan 8.190 nan 0.000 0.494 164 V N 2.221 122.163 119.914 0.046 0.000 3.093 164 V HA 0.771 4.890 4.120 -0.001 0.000 0.320 164 V C 0.709 176.806 176.094 0.005 0.000 1.093 164 V CA 0.062 62.374 62.300 0.020 0.000 1.016 164 V CB 1.458 33.299 31.823 0.030 0.000 1.096 164 V HN 0.880 nan 8.190 nan 0.000 0.452 165 T N 0.501 115.030 114.554 -0.041 0.000 2.902 165 T HA 0.274 4.623 4.350 -0.001 0.000 0.301 165 T C 0.564 175.291 174.700 0.045 0.000 1.012 165 T CA 0.180 62.224 62.100 -0.092 0.000 1.151 165 T CB 0.150 68.839 68.868 -0.298 0.000 0.946 165 T HN 0.677 nan 8.240 nan 0.000 0.542 166 L N 1.739 123.027 121.223 0.109 0.000 2.640 166 L HA 0.254 4.593 4.340 -0.001 0.000 0.230 166 L C 1.647 178.681 176.870 0.274 0.000 1.123 166 L CA -0.492 54.461 54.840 0.187 0.000 0.900 166 L CB -0.178 41.977 42.059 0.161 0.000 1.146 166 L HN 0.692 nan 8.230 nan 0.000 0.484 167 W N 0.176 121.421 121.300 -0.092 0.000 2.313 167 W HA -0.221 4.438 4.660 -0.001 0.000 0.293 167 W C 1.223 177.556 176.519 -0.310 0.000 1.216 167 W CA 0.888 58.025 57.345 -0.347 0.000 1.223 167 W CB -0.826 28.133 29.460 -0.835 0.000 1.138 167 W HN 0.211 nan 8.180 nan 0.000 0.535 168 Y N -1.192 119.371 120.300 0.438 0.000 2.734 168 Y HA 0.349 4.898 4.550 -0.001 0.000 0.278 168 Y C 0.865 177.017 175.900 0.420 0.000 1.108 168 Y CA -0.739 57.603 58.100 0.405 0.000 1.211 168 Y CB -0.394 38.228 38.460 0.270 0.000 1.182 168 Y HN -0.335 nan 8.280 nan 0.000 0.547 169 R N 1.313 122.070 120.500 0.429 0.000 2.474 169 R HA 0.776 5.115 4.340 -0.001 0.000 0.295 169 R C -0.194 176.116 176.300 0.016 0.000 0.980 169 R CA -0.593 55.654 56.100 0.246 0.000 0.934 169 R CB 0.957 31.354 30.300 0.161 0.000 1.101 169 R HN 0.288 nan 8.270 nan 0.000 0.469 170 A N 4.593 127.312 122.820 -0.168 0.000 2.322 170 A HA 0.338 4.657 4.320 -0.001 0.000 0.269 170 A C -1.797 175.442 177.584 -0.574 0.000 1.094 170 A CA -1.442 50.143 52.037 -0.754 0.000 0.807 170 A CB 0.359 19.172 19.000 -0.312 0.000 1.047 170 A HN 0.678 nan 8.150 nan 0.000 0.487 171 P HA -0.119 nan 4.420 nan 0.000 0.229 171 P C 0.821 178.185 177.300 0.108 0.000 1.160 171 P CA 1.177 64.126 63.100 -0.252 0.000 0.777 171 P CB 0.217 31.844 31.700 -0.122 0.000 0.814 172 E N 0.195 120.458 120.200 0.104 0.000 2.318 172 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 172 E C 1.918 178.579 176.600 0.101 0.000 0.998 172 E CA 0.391 56.971 56.400 0.301 0.000 0.859 172 E CB -0.800 29.069 29.700 0.281 0.000 0.812 172 E HN 0.254 nan 8.360 nan 0.000 0.492 173 I N 1.221 121.796 120.570 0.009 0.000 2.286 173 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 173 I C 2.555 178.685 176.117 0.023 0.000 1.104 173 I CA 0.757 62.039 61.300 -0.030 0.000 1.397 173 I CB -0.147 37.849 38.000 -0.006 0.000 1.072 173 I HN 0.018 nan 8.210 nan 0.000 0.417 174 L N 0.126 121.372 121.223 0.039 0.000 2.191 174 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 174 L C 2.067 179.004 176.870 0.112 0.000 1.103 174 L CA 1.121 56.001 54.840 0.067 0.000 0.769 174 L CB -0.272 41.800 42.059 0.020 0.000 0.908 174 L HN 0.291 nan 8.230 nan 0.000 0.438 175 L N -0.725 120.573 121.223 0.126 0.000 2.592 175 L HA 0.215 4.554 4.340 -0.001 0.000 0.227 175 L C 1.110 178.028 176.870 0.080 0.000 1.127 175 L CA 0.379 55.304 54.840 0.141 0.000 0.884 175 L CB -0.014 42.125 42.059 0.134 0.000 1.065 175 L HN 0.404 nan 8.230 nan 0.000 0.457 176 G N 0.582 109.413 108.800 0.052 0.000 2.164 176 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.212 176 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.212 176 G C 0.321 175.196 174.900 -0.041 0.000 1.031 176 G CA -0.146 44.960 45.100 0.010 0.000 0.730 176 G HN 0.409 nan 8.290 nan 0.000 0.501 177 C N -0.830 118.446 119.300 -0.039 0.000 2.689 177 C HA 0.625 5.084 4.460 -0.001 0.000 0.409 177 C C 1.923 176.817 174.990 -0.160 0.000 1.293 177 C CA 0.180 59.162 59.018 -0.060 0.000 2.136 177 C CB 1.050 28.794 27.740 0.007 0.000 2.719 177 C HN 0.525 nan 8.230 nan 0.000 0.644 178 K N 0.214 120.480 120.400 -0.224 0.000 2.288 178 K HA 0.072 4.391 4.320 -0.001 0.000 0.201 178 K C -0.510 175.751 176.600 -0.565 0.000 1.048 178 K CA 1.008 57.019 56.287 -0.460 0.000 0.956 178 K CB 0.054 32.160 32.500 -0.658 0.000 0.746 178 K HN 0.790 nan 8.250 nan 0.000 0.461 179 Y N -1.130 119.115 120.300 -0.091 0.000 2.492 179 Y HA 0.253 4.803 4.550 -0.001 0.000 0.346 179 Y C -0.652 175.175 175.900 -0.122 0.000 0.997 179 Y CA -1.502 56.560 58.100 -0.064 0.000 1.025 179 Y CB 0.833 39.298 38.460 0.008 0.000 1.263 179 Y HN -0.145 nan 8.280 nan 0.000 0.454 180 Y N 1.273 121.680 120.300 0.178 0.000 2.379 180 Y HA 0.393 4.942 4.550 -0.001 0.000 0.337 180 Y C 0.936 176.813 175.900 -0.038 0.000 1.238 180 Y CA 0.493 58.617 58.100 0.041 0.000 1.405 180 Y CB 1.015 39.477 38.460 0.003 0.000 1.310 180 Y HN 0.626 nan 8.280 nan 0.000 0.569 181 S N -1.644 114.082 115.700 0.043 0.000 2.740 181 S HA 0.246 4.715 4.470 -0.001 0.000 0.300 181 S C 0.728 175.161 174.600 -0.277 0.000 1.147 181 S CA -0.219 57.881 58.200 -0.167 0.000 0.871 181 S CB 1.006 64.145 63.200 -0.101 0.000 1.173 181 S HN 0.696 nan 8.310 nan 0.000 0.510 182 T N -1.724 112.535 114.554 -0.492 0.000 2.977 182 T HA 0.015 4.364 4.350 -0.001 0.000 0.271 182 T C 1.782 176.357 174.700 -0.208 0.000 1.105 182 T CA 1.047 62.768 62.100 -0.631 0.000 1.116 182 T CB -0.865 67.430 68.868 -0.955 0.000 0.878 182 T HN 0.960 nan 8.240 nan 0.000 0.509 183 A N 1.647 124.414 122.820 -0.089 0.000 2.066 183 A HA 0.176 4.495 4.320 -0.001 0.000 0.218 183 A C 2.590 180.249 177.584 0.125 0.000 1.157 183 A CA 1.174 53.232 52.037 0.036 0.000 0.670 183 A CB -0.822 18.186 19.000 0.014 0.000 0.804 183 A HN 0.711 nan 8.150 nan 0.000 0.453 184 V N -2.446 117.531 119.914 0.106 0.000 2.667 184 V HA -0.128 3.992 4.120 -0.001 0.000 0.252 184 V C 1.597 177.826 176.094 0.224 0.000 1.065 184 V CA 2.070 64.477 62.300 0.179 0.000 1.083 184 V CB -0.695 31.242 31.823 0.190 0.000 0.692 184 V HN 0.327 nan 8.190 nan 0.000 0.468 185 D N 0.892 121.402 120.400 0.184 0.000 2.117 185 D HA -0.046 4.593 4.640 -0.001 0.000 0.198 185 D C 2.230 178.641 176.300 0.185 0.000 0.982 185 D CA 1.373 55.486 54.000 0.187 0.000 0.828 185 D CB -0.113 40.846 40.800 0.266 0.000 0.967 185 D HN 0.390 nan 8.370 nan 0.000 0.464 186 I N 0.507 121.206 120.570 0.215 0.000 2.226 186 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 186 I C 2.388 178.624 176.117 0.199 0.000 1.100 186 I CA 0.788 62.196 61.300 0.181 0.000 1.374 186 I CB -1.100 37.007 38.000 0.178 0.000 1.057 186 I HN 0.285 nan 8.210 nan 0.000 0.413 187 W N 2.171 123.533 121.300 0.104 0.000 2.335 187 W HA -0.247 4.412 4.660 -0.001 0.000 0.311 187 W C 2.592 179.215 176.519 0.173 0.000 1.213 187 W CA 1.996 59.418 57.345 0.129 0.000 1.274 187 W CB -0.353 29.175 29.460 0.113 0.000 1.148 187 W HN 0.121 nan 8.180 nan 0.000 0.498 188 S N 1.108 117.023 115.700 0.360 0.000 2.370 188 S HA -0.221 4.248 4.470 -0.001 0.000 0.226 188 S C 1.670 176.340 174.600 0.115 0.000 1.033 188 S CA 1.546 59.909 58.200 0.272 0.000 1.011 188 S CB -0.680 62.640 63.200 0.201 0.000 0.852 188 S HN 0.118 nan 8.310 nan 0.000 0.457 189 L N 1.423 122.685 121.223 0.065 0.000 2.240 189 L HA 0.179 4.518 4.340 -0.001 0.000 0.211 189 L C 2.385 179.290 176.870 0.059 0.000 1.106 189 L CA 1.065 55.920 54.840 0.025 0.000 0.793 189 L CB -1.378 40.682 42.059 0.002 0.000 0.927 189 L HN 0.357 nan 8.230 nan 0.000 0.446 190 G N -1.543 107.271 108.800 0.023 0.000 2.418 190 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 190 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 190 G C 1.667 176.547 174.900 -0.034 0.000 1.158 190 G CA 1.031 46.136 45.100 0.007 0.000 0.771 190 G HN 0.452 nan 8.290 nan 0.000 0.545 191 C N 0.329 119.585 119.300 -0.074 0.000 2.446 191 C HA 0.083 4.542 4.460 -0.001 0.000 0.277 191 C C 2.831 177.875 174.990 0.090 0.000 1.275 191 C CA 0.401 59.399 59.018 -0.032 0.000 1.727 191 C CB -0.943 26.928 27.740 0.218 0.000 2.010 191 C HN 0.468 nan 8.230 nan 0.000 0.486 192 I N 0.141 120.802 120.570 0.151 0.000 2.286 192 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 192 I C 2.459 178.685 176.117 0.182 0.000 1.115 192 I CA 1.344 62.721 61.300 0.128 0.000 1.392 192 I CB -0.552 37.457 38.000 0.015 0.000 1.065 192 I HN 0.243 nan 8.210 nan 0.000 0.418 193 F N 2.216 122.156 119.950 -0.016 0.000 2.095 193 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 193 F C 2.462 178.221 175.800 -0.070 0.000 1.104 193 F CA 1.457 59.446 58.000 -0.019 0.000 1.232 193 F CB -0.819 38.149 39.000 -0.052 0.000 0.987 193 F HN 0.032 nan 8.300 nan 0.000 0.475 194 A N -0.231 122.520 122.820 -0.114 0.000 1.898 194 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 194 A C 2.231 179.695 177.584 -0.200 0.000 1.181 194 A CA 1.498 53.333 52.037 -0.337 0.000 0.620 194 A CB -0.981 17.757 19.000 -0.436 0.000 0.819 194 A HN 0.529 nan 8.150 nan 0.000 0.442 195 E N -0.641 119.507 120.200 -0.086 0.000 2.153 195 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 195 E C 1.954 178.560 176.600 0.010 0.000 0.988 195 E CA 1.315 57.699 56.400 -0.027 0.000 0.811 195 E CB -0.192 29.562 29.700 0.089 0.000 0.746 195 E HN 0.647 nan 8.360 nan 0.000 0.466 196 M N -0.348 119.292 119.600 0.066 0.000 2.288 196 M HA -0.099 4.380 4.480 -0.001 0.000 0.266 196 M C 2.127 178.448 176.300 0.034 0.000 1.072 196 M CA 0.697 56.054 55.300 0.096 0.000 1.132 196 M CB 0.308 33.030 32.600 0.203 0.000 1.386 196 M HN 0.087 nan 8.290 nan 0.000 0.432 197 V N -0.096 119.810 119.914 -0.014 0.000 2.323 197 V HA -0.179 3.940 4.120 -0.001 0.000 0.244 197 V C 2.421 178.455 176.094 -0.099 0.000 1.041 197 V CA 2.238 64.497 62.300 -0.069 0.000 1.025 197 V CB -0.796 30.914 31.823 -0.189 0.000 0.656 197 V HN 0.603 nan 8.190 nan 0.000 0.451 198 T N -3.682 110.794 114.554 -0.130 0.000 3.060 198 T HA 0.150 4.500 4.350 -0.001 0.000 0.249 198 T C 1.057 175.695 174.700 -0.102 0.000 1.079 198 T CA 0.136 62.155 62.100 -0.136 0.000 1.013 198 T CB 0.060 68.815 68.868 -0.187 0.000 0.975 198 T HN 0.424 nan 8.240 nan 0.000 0.518 199 R N -0.226 120.229 120.500 -0.075 0.000 3.862 199 R HA -0.074 4.265 4.340 -0.001 0.000 0.398 199 R C -0.197 176.076 176.300 -0.045 0.000 1.110 199 R CA 0.590 56.659 56.100 -0.052 0.000 1.010 199 R CB -1.248 29.017 30.300 -0.058 0.000 1.613 199 R HN 0.467 nan 8.270 nan 0.000 0.530 200 R N 0.170 120.632 120.500 -0.064 0.000 2.563 200 R HA 0.458 4.797 4.340 -0.001 0.000 0.262 200 R C -1.256 174.966 176.300 -0.131 0.000 1.128 200 R CA 0.279 56.325 56.100 -0.089 0.000 0.969 200 R CB 1.561 31.789 30.300 -0.120 0.000 1.251 200 R HN 0.118 nan 8.270 nan 0.000 0.442 201 A N 3.328 126.058 122.820 -0.149 0.000 2.531 201 A HA 0.055 4.374 4.320 -0.001 0.000 0.236 201 A C 0.931 178.279 177.584 -0.394 0.000 1.062 201 A CA -0.120 51.772 52.037 -0.242 0.000 0.760 201 A CB 0.325 19.046 19.000 -0.464 0.000 0.995 201 A HN 0.691 nan 8.150 nan 0.000 0.501 202 L N 1.356 122.289 121.223 -0.483 0.000 2.127 202 L HA 0.264 4.603 4.340 -0.001 0.000 0.203 202 L C 0.068 176.436 176.870 -0.838 0.000 1.080 202 L CA 1.636 56.010 54.840 -0.776 0.000 0.768 202 L CB -0.112 41.269 42.059 -1.130 0.000 0.924 202 L HN 0.609 nan 8.230 nan 0.000 0.444 203 F N 1.228 121.000 119.950 -0.297 0.000 2.523 203 F HA 0.406 4.933 4.527 -0.001 0.000 0.322 203 F C -2.191 173.272 175.800 -0.561 0.000 1.361 203 F CA -3.071 54.755 58.000 -0.289 0.000 1.151 203 F CB -0.091 38.852 39.000 -0.096 0.000 1.391 203 F HN -0.022 nan 8.300 nan 0.000 0.566 204 P HA 0.137 nan 4.420 nan 0.000 0.263 204 P C 0.481 177.469 177.300 -0.519 0.000 1.601 204 P CA 0.415 62.690 63.100 -1.376 0.000 1.161 204 P CB 0.614 31.574 31.700 -1.234 0.000 1.730 205 G N 2.445 111.120 108.800 -0.209 0.000 2.395 205 G HA2 0.186 4.145 3.960 -0.001 0.000 0.283 205 G HA3 0.186 4.145 3.960 -0.001 0.000 0.283 205 G C 0.171 175.205 174.900 0.223 0.000 1.178 205 G CA -0.448 44.690 45.100 0.063 0.000 0.837 205 G HN 0.174 nan 8.290 nan 0.000 0.518 206 D N -0.541 119.935 120.400 0.126 0.000 2.327 206 D HA 0.140 4.779 4.640 -0.001 0.000 0.205 206 D C 1.420 177.768 176.300 0.079 0.000 0.989 206 D CA 1.079 55.153 54.000 0.124 0.000 0.873 206 D CB 0.518 41.359 40.800 0.069 0.000 0.955 206 D HN 0.503 nan 8.370 nan 0.000 0.515 207 S N -1.513 114.218 115.700 0.051 0.000 2.643 207 S HA 0.300 4.769 4.470 -0.001 0.000 0.270 207 S C 0.315 174.921 174.600 0.009 0.000 1.166 207 S CA -0.860 57.351 58.200 0.018 0.000 0.815 207 S CB 1.568 64.756 63.200 -0.020 0.000 1.139 207 S HN -0.146 nan 8.310 nan 0.000 0.472 208 E N -0.333 119.864 120.200 -0.006 0.000 2.077 208 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 208 E C 1.608 178.195 176.600 -0.023 0.000 0.989 208 E CA 1.280 57.681 56.400 0.002 0.000 0.800 208 E CB -0.202 29.500 29.700 0.004 0.000 0.746 208 E HN 0.548 nan 8.360 nan 0.000 0.452 209 I N 1.250 121.787 120.570 -0.055 0.000 2.439 209 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 209 I C 1.694 177.702 176.117 -0.182 0.000 1.139 209 I CA 1.393 62.633 61.300 -0.099 0.000 1.438 209 I CB -0.027 37.876 38.000 -0.161 0.000 1.085 209 I HN -0.020 nan 8.210 nan 0.000 0.427 210 D N -0.674 119.640 120.400 -0.144 0.000 2.249 210 D HA -0.176 4.463 4.640 -0.001 0.000 0.205 210 D C 2.051 178.338 176.300 -0.022 0.000 0.962 210 D CA 0.692 54.628 54.000 -0.108 0.000 0.860 210 D CB 0.169 40.927 40.800 -0.071 0.000 0.955 210 D HN 0.383 nan 8.370 nan 0.000 0.505 211 Q N 0.083 119.864 119.800 -0.032 0.000 2.049 211 Q HA 0.029 4.368 4.340 -0.001 0.000 0.198 211 Q C 2.312 178.214 176.000 -0.164 0.000 0.971 211 Q CA 1.011 56.789 55.803 -0.041 0.000 0.833 211 Q CB -0.401 28.341 28.738 0.007 0.000 0.896 211 Q HN 0.288 nan 8.270 nan 0.000 0.434 212 L N -0.502 120.589 121.223 -0.221 0.000 2.043 212 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 212 L C 1.968 178.327 176.870 -0.853 0.000 1.075 212 L CA 1.187 55.668 54.840 -0.598 0.000 0.752 212 L CB -0.387 41.371 42.059 -0.501 0.000 0.891 212 L HN 0.276 nan 8.230 nan 0.000 0.432 213 F N -0.409 119.232 119.950 -0.514 0.000 2.293 213 F HA -0.066 4.461 4.527 -0.001 0.000 0.297 213 F C 2.645 178.467 175.800 0.038 0.000 1.089 213 F CA 0.866 58.794 58.000 -0.119 0.000 1.377 213 F CB -0.438 38.636 39.000 0.122 0.000 1.051 213 F HN -0.105 nan 8.300 nan 0.000 0.511 214 R N -0.018 120.538 120.500 0.094 0.000 2.092 214 R HA -0.098 4.242 4.340 -0.001 0.000 0.231 214 R C 2.203 178.513 176.300 0.017 0.000 1.119 214 R CA 1.320 57.479 56.100 0.098 0.000 0.970 214 R CB -0.404 29.962 30.300 0.110 0.000 0.864 214 R HN 0.254 nan 8.270 nan 0.000 0.440 215 I N -0.090 120.274 120.570 -0.344 0.000 2.179 215 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 215 I C 1.584 177.786 176.117 0.141 0.000 1.088 215 I CA 1.140 62.154 61.300 -0.478 0.000 1.357 215 I CB -0.238 37.461 38.000 -0.502 0.000 1.051 215 I HN 0.051 nan 8.210 nan 0.000 0.409 216 F N 0.915 120.962 119.950 0.162 0.000 2.171 216 F HA -0.114 4.413 4.527 -0.001 0.000 0.300 216 F C 2.613 178.647 175.800 0.390 0.000 1.090 216 F CA 0.937 59.108 58.000 0.284 0.000 1.293 216 F CB -1.175 37.893 39.000 0.113 0.000 1.013 216 F HN -0.037 nan 8.300 nan 0.000 0.486 217 R N -0.128 120.612 120.500 0.401 0.000 2.096 217 R HA -0.156 4.183 4.340 -0.001 0.000 0.240 217 R C 2.027 178.369 176.300 0.070 0.000 1.139 217 R CA 2.256 58.339 56.100 -0.028 0.000 0.952 217 R CB -0.834 29.411 30.300 -0.091 0.000 0.854 217 R HN 0.274 nan 8.270 nan 0.000 0.436 218 T N 0.559 115.238 114.554 0.208 0.000 2.894 218 T HA 0.071 4.420 4.350 -0.001 0.000 0.258 218 T C 1.634 176.503 174.700 0.282 0.000 1.043 218 T CA 0.683 62.918 62.100 0.225 0.000 1.141 218 T CB 0.134 69.194 68.868 0.321 0.000 0.873 218 T HN 0.144 nan 8.240 nan 0.000 0.449 219 L N 0.612 122.046 121.223 0.351 0.000 2.728 219 L HA 0.398 4.737 4.340 -0.001 0.000 0.238 219 L C 1.282 178.393 176.870 0.402 0.000 1.143 219 L CA -0.387 54.662 54.840 0.347 0.000 0.937 219 L CB -0.592 41.615 42.059 0.247 0.000 1.225 219 L HN 0.436 nan 8.230 nan 0.000 0.507 220 G N 0.679 109.709 108.800 0.383 0.000 2.877 220 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.279 220 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.279 220 G C -0.202 174.870 174.900 0.286 0.000 1.431 220 G CA -0.543 44.756 45.100 0.333 0.000 0.883 220 G HN 0.061 nan 8.290 nan 0.000 0.547 221 T N 4.016 118.579 114.554 0.014 0.000 2.780 221 T HA 0.547 4.896 4.350 -0.001 0.000 0.294 221 T C -1.612 172.881 174.700 -0.345 0.000 0.949 221 T CA -0.231 61.619 62.100 -0.416 0.000 1.074 221 T CB 1.462 69.995 68.868 -0.559 0.000 0.910 221 T HN 0.652 nan 8.240 nan 0.000 0.501 222 P HA 0.147 nan 4.420 nan 0.000 0.265 222 P C -0.826 176.320 177.300 -0.257 0.000 1.193 222 P CA -0.109 62.707 63.100 -0.474 0.000 0.765 222 P CB 0.575 31.920 31.700 -0.592 0.000 0.823 223 D N 0.181 120.496 120.400 -0.142 0.000 2.714 223 D HA 0.200 4.839 4.640 -0.001 0.000 0.278 223 D C 0.831 177.072 176.300 -0.097 0.000 1.102 223 D CA -0.657 53.261 54.000 -0.137 0.000 1.108 223 D CB 0.370 41.120 40.800 -0.084 0.000 1.444 223 D HN 0.081 nan 8.370 nan 0.000 0.568 224 E N -0.409 119.725 120.200 -0.111 0.000 2.204 224 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 224 E C 2.011 178.611 176.600 0.001 0.000 0.989 224 E CA 0.553 56.901 56.400 -0.085 0.000 0.824 224 E CB -0.119 29.525 29.700 -0.093 0.000 0.756 224 E HN 0.367 nan 8.360 nan 0.000 0.477 225 V N 0.668 120.589 119.914 0.013 0.000 2.237 225 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 225 V C 2.527 178.679 176.094 0.098 0.000 1.046 225 V CA 1.392 63.719 62.300 0.044 0.000 1.007 225 V CB -0.577 31.264 31.823 0.030 0.000 0.638 225 V HN 0.071 nan 8.190 nan 0.000 0.445 226 V N -2.023 117.960 119.914 0.115 0.000 2.427 226 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 226 V C 0.805 177.091 176.094 0.320 0.000 1.051 226 V CA 1.442 63.849 62.300 0.179 0.000 1.048 226 V CB -0.125 31.796 31.823 0.163 0.000 0.666 226 V HN 0.767 nan 8.190 nan 0.000 0.456 227 W N 1.853 123.175 121.300 0.037 0.000 2.073 227 W HA 0.419 5.079 4.660 -0.001 0.000 0.295 227 W C -3.093 173.412 176.519 -0.023 0.000 1.005 227 W CA -3.407 53.964 57.345 0.043 0.000 1.451 227 W CB 0.389 29.869 29.460 0.032 0.000 1.515 227 W HN 0.060 nan 8.180 nan 0.000 0.341 228 P HA 0.213 nan 4.420 nan 0.000 0.262 228 P C 0.965 178.248 177.300 -0.028 0.000 1.182 228 P CA 2.446 65.586 63.100 0.065 0.000 0.761 228 P CB 0.757 32.512 31.700 0.091 0.000 0.795 229 G N 1.556 110.252 108.800 -0.173 0.000 2.232 229 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.226 229 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.226 229 G C 0.918 175.534 174.900 -0.472 0.000 0.996 229 G CA 0.138 45.093 45.100 -0.242 0.000 0.626 229 G HN 0.519 nan 8.290 nan 0.000 0.509 230 V N 2.030 121.501 119.914 -0.739 0.000 2.358 230 V HA -0.044 4.075 4.120 -0.001 0.000 0.246 230 V C 3.002 178.510 176.094 -0.977 0.000 1.047 230 V CA 3.787 65.430 62.300 -1.096 0.000 1.035 230 V CB -0.521 30.495 31.823 -1.345 0.000 0.658 230 V HN 1.088 nan 8.190 nan 0.000 0.452 231 T N -2.476 111.494 114.554 -0.974 0.000 3.113 231 T HA -0.022 4.327 4.350 -0.001 0.000 0.263 231 T C 1.264 175.697 174.700 -0.446 0.000 1.143 231 T CA 1.201 62.597 62.100 -1.174 0.000 1.090 231 T CB -0.296 68.176 68.868 -0.660 0.000 0.922 231 T HN 0.538 nan 8.240 nan 0.000 0.521 232 S N 0.362 115.854 115.700 -0.347 0.000 2.593 232 S HA 0.457 4.926 4.470 -0.001 0.000 0.236 232 S C 0.245 174.757 174.600 -0.147 0.000 0.991 232 S CA -0.593 57.501 58.200 -0.178 0.000 0.963 232 S CB -0.171 62.938 63.200 -0.152 0.000 0.865 232 S HN 0.449 nan 8.310 nan 0.000 0.488 233 M N 1.817 121.313 119.600 -0.174 0.000 2.291 233 M HA 0.304 4.783 4.480 -0.001 0.000 0.324 233 M C -1.811 174.481 176.300 -0.013 0.000 1.148 233 M CA -2.320 52.916 55.300 -0.106 0.000 1.104 233 M CB 0.711 33.214 32.600 -0.161 0.000 1.483 233 M HN -0.145 nan 8.290 nan 0.000 0.467 234 P HA -0.123 nan 4.420 nan 0.000 0.216 234 P C 0.081 177.394 177.300 0.022 0.000 1.153 234 P CA 1.342 64.442 63.100 0.001 0.000 0.848 234 P CB 0.194 31.892 31.700 -0.003 0.000 0.787 235 D N -2.834 117.603 120.400 0.060 0.000 2.368 235 D HA 0.027 4.666 4.640 -0.001 0.000 0.218 235 D C 0.154 176.532 176.300 0.130 0.000 1.112 235 D CA -0.278 53.773 54.000 0.084 0.000 0.834 235 D CB -0.510 40.367 40.800 0.129 0.000 0.953 235 D HN 0.221 nan 8.370 nan 0.000 0.505 236 Y N 2.346 122.632 120.300 -0.024 0.000 2.526 236 Y HA -0.005 4.545 4.550 -0.001 0.000 0.330 236 Y C 0.215 175.876 175.900 -0.399 0.000 1.156 236 Y CA 0.216 58.257 58.100 -0.097 0.000 1.419 236 Y CB 0.394 38.770 38.460 -0.139 0.000 1.250 236 Y HN -0.340 nan 8.280 nan 0.000 0.540 237 K N 7.804 127.106 120.400 -1.829 0.000 2.345 237 K HA 0.245 4.564 4.320 -0.001 0.000 0.255 237 K C -2.330 173.330 176.600 -1.566 0.000 0.934 237 K CA -1.849 53.526 56.287 -1.521 0.000 0.801 237 K CB 1.884 33.603 32.500 -1.303 0.000 1.137 237 K HN 0.385 nan 8.250 nan 0.000 0.424 238 P HA -0.182 nan 4.420 nan 0.000 0.219 238 P C 0.978 178.057 177.300 -0.368 0.000 1.146 238 P CA 1.166 64.000 63.100 -0.443 0.000 0.808 238 P CB 0.193 31.766 31.700 -0.212 0.000 0.779 239 S N -2.282 113.188 115.700 -0.383 0.000 2.701 239 S HA 0.038 4.507 4.470 -0.001 0.000 0.220 239 S C 0.472 175.004 174.600 -0.114 0.000 0.954 239 S CA -0.343 57.730 58.200 -0.213 0.000 0.936 239 S CB -1.216 61.892 63.200 -0.154 0.000 0.777 239 S HN -0.184 nan 8.310 nan 0.000 0.518 240 F N 3.399 123.159 119.950 -0.317 0.000 2.471 240 F HA 0.443 4.970 4.527 -0.001 0.000 0.353 240 F C -2.018 173.466 175.800 -0.528 0.000 1.113 240 F CA -2.884 54.867 58.000 -0.414 0.000 1.262 240 F CB -0.328 38.343 39.000 -0.550 0.000 1.146 240 F HN 0.075 nan 8.300 nan 0.000 0.578 241 P HA 0.073 nan 4.420 nan 0.000 0.272 241 P C -0.733 176.095 177.300 -0.787 0.000 1.223 241 P CA -0.301 62.338 63.100 -0.769 0.000 0.784 241 P CB 0.507 31.323 31.700 -1.473 0.000 0.923 242 K N 2.329 122.441 120.400 -0.480 0.000 2.356 242 K HA 0.258 4.577 4.320 -0.001 0.000 0.243 242 K C -0.732 175.811 176.600 -0.095 0.000 1.072 242 K CA -0.254 55.865 56.287 -0.280 0.000 1.014 242 K CB -0.091 32.325 32.500 -0.141 0.000 1.523 242 K HN 0.451 nan 8.250 nan 0.000 0.455 243 W N 0.835 122.074 121.300 -0.102 0.000 2.375 243 W HA 0.557 5.216 4.660 -0.001 0.000 0.336 243 W C 0.480 176.987 176.519 -0.020 0.000 1.160 243 W CA -1.530 55.787 57.345 -0.047 0.000 1.266 243 W CB 0.840 30.281 29.460 -0.031 0.000 1.195 243 W HN 0.370 nan 8.180 nan 0.000 0.599 244 A N 2.624 125.592 122.820 0.246 0.000 2.303 244 A HA 0.506 4.826 4.320 -0.001 0.000 0.317 244 A C 0.225 177.899 177.584 0.150 0.000 1.149 244 A CA -0.907 51.218 52.037 0.146 0.000 0.822 244 A CB 0.530 19.589 19.000 0.098 0.000 1.131 244 A HN 0.624 nan 8.150 nan 0.000 0.493 245 R N 1.998 122.581 120.500 0.138 0.000 2.457 245 R HA 0.018 4.357 4.340 -0.001 0.000 0.335 245 R C 0.300 176.665 176.300 0.108 0.000 1.003 245 R CA 0.143 56.329 56.100 0.143 0.000 1.003 245 R CB 0.028 30.396 30.300 0.113 0.000 0.950 245 R HN 0.863 nan 8.270 nan 0.000 0.428 246 Q N 2.624 122.493 119.800 0.115 0.000 2.354 246 Q HA 0.081 4.420 4.340 -0.001 0.000 0.244 246 Q C -0.891 175.188 176.000 0.132 0.000 0.969 246 Q CA -0.548 55.307 55.803 0.087 0.000 0.885 246 Q CB 1.083 29.849 28.738 0.048 0.000 1.241 246 Q HN 0.497 nan 8.270 nan 0.000 0.461 247 D N 0.427 120.886 120.400 0.098 0.000 2.399 247 D HA 0.021 4.660 4.640 -0.001 0.000 0.241 247 D C -0.137 176.299 176.300 0.227 0.000 1.133 247 D CA -0.157 53.917 54.000 0.124 0.000 0.890 247 D CB 0.455 41.293 40.800 0.064 0.000 1.201 247 D HN 0.484 nan 8.370 nan 0.000 0.432 248 F N 0.963 120.882 119.950 -0.051 0.000 2.325 248 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 248 F C 2.636 178.382 175.800 -0.091 0.000 1.090 248 F CA 0.725 58.676 58.000 -0.082 0.000 1.392 248 F CB -0.906 38.036 39.000 -0.097 0.000 1.053 248 F HN 0.416 nan 8.300 nan 0.000 0.521 249 S N -0.384 115.382 115.700 0.111 0.000 2.441 249 S HA -0.239 4.230 4.470 -0.001 0.000 0.242 249 S C 1.643 176.223 174.600 -0.032 0.000 1.018 249 S CA 1.307 59.518 58.200 0.019 0.000 0.988 249 S CB -0.460 62.751 63.200 0.019 0.000 0.778 249 S HN 0.433 nan 8.310 nan 0.000 0.498 250 K N 0.014 120.391 120.400 -0.038 0.000 2.391 250 K HA 0.304 4.623 4.320 -0.001 0.000 0.197 250 K C 1.556 178.075 176.600 -0.134 0.000 1.087 250 K CA 0.420 56.664 56.287 -0.072 0.000 1.012 250 K CB 0.349 32.821 32.500 -0.046 0.000 0.925 250 K HN 0.317 nan 8.250 nan 0.000 0.547 251 V N 1.643 121.436 119.914 -0.201 0.000 2.788 251 V HA -0.059 4.060 4.120 -0.001 0.000 0.251 251 V C 1.134 176.993 176.094 -0.390 0.000 1.068 251 V CA 0.869 62.967 62.300 -0.337 0.000 1.090 251 V CB 0.335 31.835 31.823 -0.539 0.000 0.710 251 V HN 0.106 nan 8.190 nan 0.000 0.467 252 V N -3.407 116.290 119.914 -0.363 0.000 2.467 252 V HA 0.436 4.555 4.120 -0.001 0.000 0.260 252 V C -1.980 173.991 176.094 -0.205 0.000 0.963 252 V CA -1.506 60.601 62.300 -0.321 0.000 0.856 252 V CB 0.693 32.253 31.823 -0.439 0.000 1.087 252 V HN 0.120 nan 8.190 nan 0.000 0.467 253 P HA -0.074 nan 4.420 nan 0.000 0.216 253 P C -1.275 175.975 177.300 -0.085 0.000 1.157 253 P CA 2.137 65.177 63.100 -0.101 0.000 0.880 253 P CB -0.934 30.712 31.700 -0.090 0.000 0.791 254 P HA 0.001 nan 4.420 nan 0.000 0.234 254 P C 0.058 177.333 177.300 -0.041 0.000 1.167 254 P CA 0.573 63.637 63.100 -0.060 0.000 0.763 254 P CB -0.060 31.603 31.700 -0.061 0.000 0.835 255 L N 1.106 122.287 121.223 -0.070 0.000 2.295 255 L HA 0.311 4.650 4.340 -0.001 0.000 0.285 255 L C 0.201 177.063 176.870 -0.013 0.000 1.035 255 L CA -1.142 53.663 54.840 -0.057 0.000 0.806 255 L CB 0.686 42.631 42.059 -0.190 0.000 1.214 255 L HN -0.149 nan 8.230 nan 0.000 0.426 256 D N 2.259 122.694 120.400 0.058 0.000 2.414 256 D HA 0.020 4.659 4.640 -0.001 0.000 0.251 256 D C 0.672 177.006 176.300 0.057 0.000 1.252 256 D CA -0.052 53.989 54.000 0.069 0.000 0.999 256 D CB 0.449 41.315 40.800 0.109 0.000 1.093 256 D HN 0.631 nan 8.370 nan 0.000 0.515 257 E N -0.848 119.389 120.200 0.062 0.000 2.058 257 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 257 E C 1.314 177.962 176.600 0.079 0.000 0.997 257 E CA 1.381 57.814 56.400 0.056 0.000 0.801 257 E CB -0.008 29.723 29.700 0.050 0.000 0.746 257 E HN 0.448 nan 8.360 nan 0.000 0.450 258 D N -0.445 120.042 120.400 0.146 0.000 2.178 258 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 258 D C 1.861 178.184 176.300 0.040 0.000 0.980 258 D CA 1.158 55.304 54.000 0.244 0.000 0.842 258 D CB -0.501 40.526 40.800 0.377 0.000 0.948 258 D HN 0.271 nan 8.370 nan 0.000 0.472 259 G N 0.654 109.359 108.800 -0.158 0.000 2.404 259 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.215 259 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.215 259 G C 1.691 176.379 174.900 -0.352 0.000 1.174 259 G CA 0.302 44.978 45.100 -0.706 0.000 0.780 259 G HN 0.235 nan 8.290 nan 0.000 0.537 260 R N 0.421 120.835 120.500 -0.143 0.000 2.096 260 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 260 R C 2.863 179.169 176.300 0.010 0.000 1.127 260 R CA 1.300 57.401 56.100 0.001 0.000 0.968 260 R CB -0.576 29.767 30.300 0.072 0.000 0.861 260 R HN 0.409 nan 8.270 nan 0.000 0.440 261 S N 1.298 116.999 115.700 0.001 0.000 2.359 261 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 261 S C 1.925 176.515 174.600 -0.016 0.000 1.035 261 S CA 1.299 59.530 58.200 0.052 0.000 1.018 261 S CB -0.125 63.203 63.200 0.214 0.000 0.876 261 S HN 0.280 nan 8.310 nan 0.000 0.448 262 L N 1.065 122.116 121.223 -0.285 0.000 2.072 262 L HA 0.212 4.552 4.340 -0.001 0.000 0.205 262 L C 2.117 178.913 176.870 -0.123 0.000 1.079 262 L CA 1.597 56.135 54.840 -0.503 0.000 0.752 262 L CB -0.901 40.565 42.059 -0.989 0.000 0.906 262 L HN 0.429 nan 8.230 nan 0.000 0.436 263 L N -0.290 120.920 121.223 -0.022 0.000 2.131 263 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 263 L C 2.726 179.685 176.870 0.149 0.000 1.092 263 L CA 2.053 56.952 54.840 0.098 0.000 0.759 263 L CB -0.861 41.177 42.059 -0.035 0.000 0.903 263 L HN 0.626 nan 8.230 nan 0.000 0.435 264 S N -1.609 114.134 115.700 0.072 0.000 2.402 264 S HA -0.220 4.249 4.470 -0.001 0.000 0.229 264 S C 1.867 176.456 174.600 -0.019 0.000 1.021 264 S CA 1.254 59.370 58.200 -0.141 0.000 0.974 264 S CB -0.437 62.516 63.200 -0.412 0.000 0.800 264 S HN 0.700 nan 8.310 nan 0.000 0.484 265 Q N -0.086 119.738 119.800 0.040 0.000 2.212 265 Q HA 0.240 4.579 4.340 -0.001 0.000 0.199 265 Q C 2.141 178.208 176.000 0.113 0.000 0.950 265 Q CA 0.960 56.826 55.803 0.105 0.000 0.863 265 Q CB -0.182 28.617 28.738 0.102 0.000 0.944 265 Q HN 0.615 nan 8.270 nan 0.000 0.465 266 M N -0.021 119.626 119.600 0.078 0.000 2.476 266 M HA -0.052 4.427 4.480 -0.001 0.000 0.262 266 M C 1.038 177.364 176.300 0.044 0.000 1.079 266 M CA 1.060 56.406 55.300 0.077 0.000 1.104 266 M CB 0.354 32.989 32.600 0.058 0.000 1.409 266 M HN 0.109 nan 8.290 nan 0.000 0.467 267 L N -0.954 120.268 121.223 -0.003 0.000 2.965 267 L HA 0.192 4.531 4.340 -0.001 0.000 0.254 267 L C 0.424 177.365 176.870 0.119 0.000 1.220 267 L CA -0.434 54.306 54.840 -0.167 0.000 1.023 267 L CB -0.290 41.609 42.059 -0.267 0.000 1.355 267 L HN 0.195 nan 8.230 nan 0.000 0.545 268 H N -0.417 118.697 119.070 0.074 0.000 2.815 268 H HA -0.057 4.498 4.556 -0.001 0.000 0.350 268 H C 0.364 175.683 175.328 -0.014 0.000 1.080 268 H CA 0.779 56.836 56.048 0.016 0.000 1.433 268 H CB 1.040 30.805 29.762 0.005 0.000 1.432 268 H HN 0.065 nan 8.280 nan 0.000 0.592 269 Y N 1.626 121.926 120.300 0.000 0.000 2.133 269 Y HA -0.166 4.383 4.550 -0.001 0.000 0.287 269 Y C 1.238 176.639 175.900 -0.832 0.000 1.134 269 Y CA 1.559 59.498 58.100 -0.267 0.000 1.133 269 Y CB -0.154 38.257 38.460 -0.083 0.000 0.987 269 Y HN 0.602 nan 8.280 nan 0.000 0.502 270 D N 1.199 121.380 120.400 -0.366 0.000 2.339 270 D HA 0.041 4.680 4.640 -0.001 0.000 0.256 270 D C -1.869 174.201 176.300 -0.383 0.000 1.214 270 D CA -2.224 51.298 54.000 -0.797 0.000 0.877 270 D CB 1.111 41.765 40.800 -0.243 0.000 1.111 270 D HN 0.053 nan 8.370 nan 0.000 0.478 271 P HA -0.084 nan 4.420 nan 0.000 0.226 271 P C 0.601 177.846 177.300 -0.093 0.000 1.153 271 P CA 0.518 63.530 63.100 -0.146 0.000 0.777 271 P CB 0.415 32.067 31.700 -0.080 0.000 0.794 272 N N 0.250 118.899 118.700 -0.086 0.000 2.270 272 N HA -0.066 4.673 4.740 -0.001 0.000 0.181 272 N C 1.476 176.922 175.510 -0.107 0.000 1.016 272 N CA 0.963 53.978 53.050 -0.058 0.000 0.870 272 N CB -0.144 38.336 38.487 -0.011 0.000 0.979 272 N HN 0.219 nan 8.380 nan 0.000 0.431 273 K N 0.683 120.952 120.400 -0.217 0.000 2.361 273 K HA 0.096 4.415 4.320 -0.001 0.000 0.194 273 K C 0.624 176.984 176.600 -0.399 0.000 1.032 273 K CA -0.210 55.867 56.287 -0.351 0.000 1.048 273 K CB 0.664 32.829 32.500 -0.557 0.000 0.842 273 K HN 0.123 nan 8.250 nan 0.000 0.526 274 R N 1.795 122.134 120.500 -0.269 0.000 2.570 274 R HA 0.088 4.427 4.340 -0.001 0.000 0.277 274 R C 0.096 176.388 176.300 -0.014 0.000 1.039 274 R CA -0.022 56.034 56.100 -0.073 0.000 1.065 274 R CB 0.218 30.538 30.300 0.034 0.000 0.964 274 R HN 0.044 nan 8.270 nan 0.000 0.428 275 I N 3.470 124.063 120.570 0.039 0.000 2.692 275 I HA -0.062 4.107 4.170 -0.001 0.000 0.284 275 I C 0.378 176.549 176.117 0.089 0.000 1.159 275 I CA 0.441 61.782 61.300 0.068 0.000 1.423 275 I CB 0.812 38.874 38.000 0.103 0.000 1.380 275 I HN 0.839 nan 8.210 nan 0.000 0.580 276 S N 5.710 121.466 115.700 0.093 0.000 2.681 276 S HA 0.461 4.930 4.470 -0.001 0.000 0.270 276 S C 0.961 175.640 174.600 0.132 0.000 1.209 276 S CA -0.186 58.086 58.200 0.120 0.000 0.988 276 S CB 1.612 64.879 63.200 0.112 0.000 1.006 276 S HN 0.773 nan 8.310 nan 0.000 0.558 277 A N 0.839 123.747 122.820 0.147 0.000 1.898 277 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 277 A C 2.155 179.784 177.584 0.075 0.000 1.181 277 A CA 1.667 53.753 52.037 0.082 0.000 0.620 277 A CB -0.992 18.008 19.000 -0.001 0.000 0.819 277 A HN 0.906 nan 8.150 nan 0.000 0.442 278 K N -0.166 120.288 120.400 0.089 0.000 2.032 278 K HA -0.095 4.224 4.320 -0.001 0.000 0.209 278 K C 2.098 178.763 176.600 0.108 0.000 1.048 278 K CA 1.518 57.853 56.287 0.081 0.000 0.927 278 K CB -0.360 32.191 32.500 0.083 0.000 0.712 278 K HN 0.369 nan 8.250 nan 0.000 0.441 279 A N 0.457 123.349 122.820 0.120 0.000 1.930 279 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 279 A C 2.277 179.985 177.584 0.207 0.000 1.175 279 A CA 1.709 53.831 52.037 0.143 0.000 0.627 279 A CB -0.812 18.260 19.000 0.121 0.000 0.815 279 A HN 0.442 nan 8.150 nan 0.000 0.443 280 A N -0.046 122.902 122.820 0.212 0.000 1.902 280 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 280 A C 2.076 179.939 177.584 0.465 0.000 1.181 280 A CA 1.478 53.696 52.037 0.301 0.000 0.623 280 A CB -0.639 18.503 19.000 0.237 0.000 0.818 280 A HN 0.477 nan 8.150 nan 0.000 0.443 281 L N -0.988 120.421 121.223 0.311 0.000 2.261 281 L HA -0.185 4.154 4.340 -0.001 0.000 0.216 281 L C 2.680 179.801 176.870 0.419 0.000 1.114 281 L CA 0.870 55.896 54.840 0.309 0.000 0.777 281 L CB -0.295 41.801 42.059 0.062 0.000 0.910 281 L HN 0.453 nan 8.230 nan 0.000 0.440 282 A N -2.427 120.589 122.820 0.328 0.000 2.251 282 A HA -0.038 4.281 4.320 -0.001 0.000 0.209 282 A C 0.979 178.726 177.584 0.272 0.000 1.187 282 A CA -0.131 52.060 52.037 0.258 0.000 0.823 282 A CB -0.505 18.597 19.000 0.169 0.000 0.846 282 A HN 0.298 nan 8.150 nan 0.000 0.486 283 H N 0.644 119.877 119.070 0.272 0.000 2.871 283 H HA 0.087 4.642 4.556 -0.001 0.000 0.355 283 H C -1.797 173.626 175.328 0.158 0.000 1.092 283 H CA -0.968 55.191 56.048 0.185 0.000 1.420 283 H CB 1.161 31.019 29.762 0.159 0.000 1.400 283 H HN 0.015 nan 8.280 nan 0.000 0.604 284 P HA -0.140 nan 4.420 nan 0.000 0.225 284 P C 1.334 178.735 177.300 0.168 0.000 1.148 284 P CA 0.652 63.785 63.100 0.055 0.000 0.779 284 P CB -0.176 31.493 31.700 -0.050 0.000 0.780 285 F N -0.306 119.733 119.950 0.150 0.000 2.202 285 F HA -0.134 4.392 4.527 -0.001 0.000 0.301 285 F C 1.221 176.876 175.800 -0.242 0.000 1.082 285 F CA 1.335 59.258 58.000 -0.130 0.000 1.313 285 F CB -0.532 38.218 39.000 -0.417 0.000 1.024 285 F HN -0.178 nan 8.300 nan 0.000 0.495 286 F N 0.016 120.007 119.950 0.068 0.000 2.660 286 F HA 0.184 4.710 4.527 -0.001 0.000 0.302 286 F C 1.932 177.603 175.800 -0.215 0.000 1.103 286 F CA -0.085 57.812 58.000 -0.172 0.000 1.340 286 F CB -0.928 38.078 39.000 0.011 0.000 1.048 286 F HN 0.019 nan 8.300 nan 0.000 0.551 287 Q N 0.271 120.071 119.800 -0.000 0.000 2.230 287 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 287 Q C 0.792 176.746 176.000 -0.076 0.000 0.963 287 Q CA 1.303 57.096 55.803 -0.017 0.000 0.866 287 Q CB 0.024 28.764 28.738 0.004 0.000 0.931 287 Q HN 0.429 nan 8.270 nan 0.000 0.452 288 D N -0.282 120.045 120.400 -0.121 0.000 2.772 288 D HA 0.051 4.691 4.640 -0.001 0.000 0.272 288 D C -0.258 175.936 176.300 -0.176 0.000 1.314 288 D CA -0.207 53.717 54.000 -0.127 0.000 0.835 288 D CB 0.098 40.835 40.800 -0.106 0.000 1.080 288 D HN -0.090 nan 8.370 nan 0.000 0.482 289 V N 1.475 121.249 119.914 -0.233 0.000 2.649 289 V HA 0.464 4.583 4.120 -0.001 0.000 0.292 289 V C 0.267 176.231 176.094 -0.216 0.000 1.055 289 V CA 0.380 62.511 62.300 -0.282 0.000 1.023 289 V CB 1.218 32.717 31.823 -0.540 0.000 0.992 289 V HN 0.546 nan 8.190 nan 0.000 0.480 290 T N 3.113 117.576 114.554 -0.152 0.000 2.773 290 T HA 0.518 4.867 4.350 -0.001 0.000 0.278 290 T C -0.452 174.214 174.700 -0.057 0.000 1.011 290 T CA -0.847 61.197 62.100 -0.094 0.000 1.014 290 T CB 1.555 70.379 68.868 -0.074 0.000 1.293 290 T HN 0.607 nan 8.240 nan 0.000 0.554 291 K N 2.109 122.490 120.400 -0.031 0.000 2.682 291 K HA 0.382 4.701 4.320 -0.001 0.000 0.189 291 K C -2.401 174.192 176.600 -0.012 0.000 1.062 291 K CA -1.777 54.508 56.287 -0.004 0.000 0.997 291 K CB 0.187 32.693 32.500 0.010 0.000 1.405 291 K HN 0.458 nan 8.250 nan 0.000 0.588 292 P HA 0.018 nan 4.420 nan 0.000 0.272 292 P C -0.431 176.855 177.300 -0.024 0.000 1.240 292 P CA -0.579 62.502 63.100 -0.031 0.000 0.791 292 P CB 0.982 32.651 31.700 -0.051 0.000 0.978 293 V N -1.493 118.414 119.914 -0.012 0.000 2.612 293 V HA 0.612 4.732 4.120 -0.001 0.000 0.301 293 V C -2.384 173.718 176.094 0.013 0.000 1.046 293 V CA -2.260 60.036 62.300 -0.005 0.000 0.946 293 V CB 0.854 32.676 31.823 -0.002 0.000 1.003 293 V HN 0.457 nan 8.190 nan 0.000 0.459 294 P HA 0.203 nan 4.420 nan 0.000 0.274 294 P C -0.887 176.519 177.300 0.176 0.000 1.237 294 P CA -0.078 63.076 63.100 0.090 0.000 0.793 294 P CB 0.338 31.907 31.700 -0.218 0.000 0.977 295 H N 2.776 121.963 119.070 0.195 0.000 2.690 295 H HA 0.219 4.774 4.556 -0.001 0.000 0.289 295 H C -0.506 174.956 175.328 0.223 0.000 1.089 295 H CA -0.653 55.481 56.048 0.144 0.000 1.299 295 H CB 0.413 30.236 29.762 0.102 0.000 1.405 295 H HN 0.139 nan 8.280 nan 0.000 0.463 296 L N 0.000 121.165 121.223 -0.097 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 296 L CB 0.000 41.943 42.059 -0.194 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502