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 1nfi_1_C DATA FIRST_RESID 20 DATA SEQUENCE YVEIIEQPKQ RGMRFRYKCE GRSAGSIPGE RSTDTTKTHP TIKINGYTGP DATA SEQUENCE GTVRISLVTK DPPHRPHPHE LVGKDCRDGF YEAELCPDRC IHSFQNLGIQ DATA SEQUENCE CVKKRDLEQA ISQRIQTNNN PFQVPIEEQR GDYDLNAVRL CFQVTVRDPS DATA SEQUENCE GRPLRLPPVL PHPIFDNRAP NTAELKICRV NRNSGSCLGG DEIFLLCDKV DATA SEQUENCE QKEDIEVYFT GPGWEARGSF SQADVHRQVA IVFRTPPYAD PSLQAPVRVS DATA SEQUENCE MQLRRPSDRE LSEPMEFQYL PDTDDRHRIE EKRKRTYETF KSIMKKSPFS DATA SEQUENCE G 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 20 Y HA 0.000 nan 4.550 nan 0.000 0.201 20 Y C 0.000 175.909 175.900 0.015 0.000 1.272 20 Y CA 0.000 58.109 58.100 0.014 0.000 1.940 20 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 21 V N 2.019 122.126 119.914 0.321 0.000 2.628 21 V HA 0.757 4.877 4.120 0.000 0.000 0.306 21 V C -0.571 175.576 176.094 0.088 0.000 1.045 21 V CA -0.030 62.375 62.300 0.175 0.000 0.905 21 V CB 1.529 33.398 31.823 0.077 0.000 0.997 21 V HN 1.048 nan 8.190 nan 0.000 0.436 22 E N 6.204 126.435 120.200 0.051 0.000 2.450 22 E HA 0.667 5.017 4.350 0.000 0.000 0.248 22 E C -1.208 175.325 176.600 -0.112 0.000 0.930 22 E CA -1.050 55.334 56.400 -0.025 0.000 0.854 22 E CB 2.306 32.020 29.700 0.024 0.000 1.355 22 E HN 0.558 nan 8.360 nan 0.000 0.402 23 I N 1.176 121.673 120.570 -0.122 0.000 2.466 23 I HA 0.261 4.431 4.170 0.000 0.000 0.289 23 I C 0.309 176.363 176.117 -0.104 0.000 1.026 23 I CA -0.563 60.623 61.300 -0.190 0.000 1.078 23 I CB 1.545 39.413 38.000 -0.221 0.000 1.249 23 I HN 0.615 nan 8.210 nan 0.000 0.429 24 I N 3.010 123.531 120.570 -0.081 0.000 2.681 24 I HA 0.088 4.258 4.170 0.000 0.000 0.247 24 I C 0.832 176.930 176.117 -0.031 0.000 1.091 24 I CA 0.542 61.821 61.300 -0.035 0.000 1.442 24 I CB 0.239 38.233 38.000 -0.010 0.000 1.219 24 I HN 0.504 nan 8.210 nan 0.000 0.451 25 E N 2.885 123.072 120.200 -0.021 0.000 2.206 25 E HA 0.167 4.517 4.350 0.000 0.000 0.244 25 E C -0.508 176.083 176.600 -0.014 0.000 1.055 25 E CA -0.285 56.113 56.400 -0.003 0.000 0.970 25 E CB 0.388 30.107 29.700 0.032 0.000 1.256 25 E HN 0.224 nan 8.360 nan 0.000 0.456 26 Q N 1.984 121.737 119.800 -0.078 0.000 2.450 26 Q HA -0.001 4.339 4.340 0.000 0.000 0.294 26 Q C -1.962 174.029 176.000 -0.014 0.000 1.129 26 Q CA -0.539 55.187 55.803 -0.128 0.000 0.970 26 Q CB -0.171 28.346 28.738 -0.368 0.000 1.294 26 Q HN 0.289 nan 8.270 nan 0.000 0.453 27 P HA 0.075 nan 4.420 nan 0.000 0.279 27 P C -0.676 176.667 177.300 0.072 0.000 1.239 27 P CA -0.429 62.708 63.100 0.061 0.000 0.789 27 P CB 0.626 32.368 31.700 0.071 0.000 0.933 28 K N 2.875 123.315 120.400 0.066 0.000 2.319 28 K HA -0.094 4.226 4.320 0.000 0.000 0.277 28 K C 1.479 178.147 176.600 0.112 0.000 1.111 28 K CA 0.468 56.800 56.287 0.075 0.000 1.093 28 K CB -0.472 32.056 32.500 0.047 0.000 0.910 28 K HN 0.384 nan 8.250 nan 0.000 0.452 29 Q N 3.320 123.211 119.800 0.152 0.000 2.466 29 Q HA 0.005 4.345 4.340 0.000 0.000 0.210 29 Q C -0.295 175.843 176.000 0.230 0.000 0.961 29 Q CA 0.573 56.507 55.803 0.217 0.000 0.953 29 Q CB 0.267 29.175 28.738 0.283 0.000 1.011 29 Q HN 0.219 nan 8.270 nan 0.000 0.516 30 R N -0.141 120.437 120.500 0.130 0.000 2.564 30 R HA 0.428 4.768 4.340 0.000 0.000 0.284 30 R C -0.258 176.068 176.300 0.044 0.000 1.031 30 R CA -0.185 55.959 56.100 0.073 0.000 0.904 30 R CB 1.788 32.100 30.300 0.020 0.000 1.199 30 R HN 0.331 nan 8.270 nan 0.000 0.443 31 G N 1.783 110.597 108.800 0.025 0.000 2.255 31 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 31 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 31 G C -0.518 174.401 174.900 0.031 0.000 1.083 31 G CA 0.111 45.218 45.100 0.012 0.000 0.826 31 G HN 0.411 nan 8.290 nan 0.000 0.493 32 M N 0.848 120.472 119.600 0.040 0.000 2.190 32 M HA 0.620 5.100 4.480 0.000 0.000 0.312 32 M C 0.345 176.684 176.300 0.066 0.000 0.990 32 M CA -1.282 54.072 55.300 0.091 0.000 0.927 32 M CB 1.050 33.756 32.600 0.177 0.000 1.571 32 M HN 0.359 nan 8.290 nan 0.000 0.427 33 R N 4.064 124.632 120.500 0.114 0.000 2.220 33 R HA 0.350 4.690 4.340 0.000 0.000 0.340 33 R C -1.356 175.130 176.300 0.309 0.000 1.076 33 R CA -0.475 55.702 56.100 0.128 0.000 0.920 33 R CB -0.173 30.189 30.300 0.104 0.000 1.062 33 R HN 0.405 nan 8.270 nan 0.000 0.469 34 F N 3.726 123.740 119.950 0.106 0.000 2.518 34 F HA 0.070 4.597 4.527 0.000 0.000 0.375 34 F C 1.055 176.947 175.800 0.152 0.000 1.097 34 F CA -0.340 57.729 58.000 0.115 0.000 1.108 34 F CB -0.158 38.925 39.000 0.138 0.000 1.078 34 F HN 0.357 nan 8.300 nan 0.000 0.564 35 R N 2.846 123.509 120.500 0.271 0.000 2.679 35 R HA 0.039 4.379 4.340 0.000 0.000 0.268 35 R C -0.172 176.230 176.300 0.170 0.000 1.044 35 R CA 0.113 56.340 56.100 0.210 0.000 1.105 35 R CB 0.288 30.660 30.300 0.120 0.000 0.989 35 R HN 0.431 nan 8.270 nan 0.000 0.447 36 Y N 1.737 122.072 120.300 0.058 0.000 2.645 36 Y HA 0.022 4.573 4.550 0.000 0.000 0.341 36 Y C 1.836 177.737 175.900 0.002 0.000 1.234 36 Y CA -0.408 57.709 58.100 0.028 0.000 1.352 36 Y CB 0.302 38.778 38.460 0.028 0.000 1.556 36 Y HN 0.425 nan 8.280 nan 0.000 0.607 37 K N 0.394 120.895 120.400 0.169 0.000 2.160 37 K HA -0.133 4.187 4.320 0.000 0.000 0.206 37 K C 0.159 176.799 176.600 0.066 0.000 1.047 37 K CA 1.559 57.889 56.287 0.071 0.000 0.930 37 K CB -1.312 31.234 32.500 0.076 0.000 0.720 37 K HN 0.527 nan 8.250 nan 0.000 0.450 38 C N 0.073 119.433 119.300 0.099 0.000 3.171 38 C HA 0.574 5.034 4.460 0.000 0.000 0.336 38 C C -0.743 174.292 174.990 0.074 0.000 1.035 38 C CA -1.077 57.980 59.018 0.065 0.000 1.361 38 C CB 0.194 27.960 27.740 0.043 0.000 1.804 38 C HN 0.308 nan 8.230 nan 0.000 0.535 39 E N 1.574 121.820 120.200 0.076 0.000 3.351 39 E HA 0.499 4.849 4.350 0.000 0.000 0.220 39 E C 1.055 177.687 176.600 0.053 0.000 1.150 39 E CA 0.800 57.245 56.400 0.075 0.000 1.359 39 E CB -0.125 29.640 29.700 0.109 0.000 1.365 39 E HN 1.711 nan 8.360 nan 0.000 0.434 40 G N 2.741 111.564 108.800 0.039 0.000 2.248 40 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 40 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 40 G C 0.713 175.629 174.900 0.028 0.000 1.085 40 G CA 0.018 45.136 45.100 0.030 0.000 0.845 40 G HN 0.317 nan 8.290 nan 0.000 0.494 41 R N -2.104 118.411 120.500 0.026 0.000 1.384 41 R HA -0.315 4.025 4.340 0.000 0.000 0.053 41 R C 1.802 178.116 176.300 0.023 0.000 0.951 41 R CA 3.358 59.470 56.100 0.021 0.000 1.970 41 R CB -2.236 28.074 30.300 0.017 0.000 0.294 41 R HN 1.759 nan 8.270 nan 0.000 0.723 42 S N -1.516 114.201 115.700 0.028 0.000 4.163 42 S HA 0.907 5.377 4.470 0.000 0.000 0.246 42 S C 0.359 174.984 174.600 0.041 0.000 1.069 42 S CA 0.450 58.669 58.200 0.031 0.000 1.544 42 S CB 1.716 64.933 63.200 0.029 0.000 1.166 42 S HN 0.978 nan 8.310 nan 0.000 0.747 43 A N -0.152 122.695 122.820 0.044 0.000 2.457 43 A HA 0.791 5.111 4.320 0.000 0.000 0.125 43 A C 0.298 177.914 177.584 0.053 0.000 1.519 43 A CA 0.233 52.301 52.037 0.052 0.000 2.619 43 A CB -0.551 18.486 19.000 0.062 0.000 2.749 43 A HN 1.863 nan 8.150 nan 0.000 1.174 44 G N -0.876 107.961 108.800 0.062 0.000 3.085 44 G HA2 0.579 4.539 3.960 0.000 0.000 0.264 44 G HA3 0.579 4.539 3.960 0.000 0.000 0.264 44 G C -0.971 173.980 174.900 0.086 0.000 1.206 44 G CA 0.562 45.704 45.100 0.071 0.000 0.809 44 G HN 1.162 nan 8.290 nan 0.000 0.592 45 S N -0.322 115.447 115.700 0.115 0.000 2.482 45 S HA 0.486 4.956 4.470 0.000 0.000 0.303 45 S C -0.086 174.592 174.600 0.129 0.000 1.091 45 S CA -0.380 57.916 58.200 0.161 0.000 1.057 45 S CB 1.516 64.907 63.200 0.320 0.000 1.031 45 S HN 0.473 nan 8.310 nan 0.000 0.485 46 I N 5.383 126.022 120.570 0.115 0.000 2.664 46 I HA 0.089 4.259 4.170 0.000 0.000 0.284 46 I C -1.680 174.476 176.117 0.064 0.000 1.154 46 I CA -1.268 60.080 61.300 0.081 0.000 1.402 46 I CB 0.162 38.199 38.000 0.062 0.000 1.395 46 I HN 0.323 nan 8.210 nan 0.000 0.545 47 P HA 0.081 nan 4.420 nan 0.000 0.272 47 P C 0.133 177.413 177.300 -0.033 0.000 1.240 47 P CA -0.231 62.808 63.100 -0.101 0.000 0.791 47 P CB 0.737 32.388 31.700 -0.082 0.000 0.978 48 G N 0.622 109.388 108.800 -0.057 0.000 2.616 48 G HA2 0.018 3.978 3.960 0.000 0.000 0.268 48 G HA3 0.018 3.978 3.960 0.000 0.000 0.268 48 G C 0.701 175.606 174.900 0.008 0.000 1.213 48 G CA -0.141 44.960 45.100 0.001 0.000 0.926 48 G HN 0.503 nan 8.290 nan 0.000 0.523 49 E N -0.939 119.273 120.200 0.020 0.000 2.516 49 E HA -0.007 4.343 4.350 0.000 0.000 0.199 49 E C 1.445 178.062 176.600 0.029 0.000 1.069 49 E CA 0.672 57.095 56.400 0.039 0.000 0.876 49 E CB 0.021 29.749 29.700 0.047 0.000 0.843 49 E HN 0.466 nan 8.360 nan 0.000 0.530 50 R N -0.734 119.772 120.500 0.010 0.000 2.569 50 R HA 0.169 4.509 4.340 0.000 0.000 0.429 50 R C -0.437 175.854 176.300 -0.015 0.000 0.994 50 R CA -0.016 56.085 56.100 0.002 0.000 1.089 50 R CB 0.568 30.872 30.300 0.007 0.000 1.420 50 R HN -0.117 nan 8.270 nan 0.000 0.615 51 S N 1.596 117.279 115.700 -0.029 0.000 3.072 51 S HA 0.032 4.502 4.470 0.000 0.000 0.306 51 S C 0.446 175.018 174.600 -0.047 0.000 1.207 51 S CA -0.009 58.156 58.200 -0.058 0.000 1.008 51 S CB 0.176 63.311 63.200 -0.107 0.000 1.390 51 S HN 0.295 nan 8.310 nan 0.000 0.523 52 T N 2.139 116.672 114.554 -0.035 0.000 2.795 52 T HA 0.005 4.355 4.350 0.000 0.000 0.314 52 T C 1.136 175.818 174.700 -0.030 0.000 1.069 52 T CA -0.169 61.914 62.100 -0.029 0.000 1.071 52 T CB 0.521 69.375 68.868 -0.023 0.000 0.988 52 T HN 0.690 nan 8.240 nan 0.000 0.543 53 D N 1.020 121.406 120.400 -0.024 0.000 2.348 53 D HA -0.043 4.597 4.640 0.000 0.000 0.216 53 D C 1.418 177.709 176.300 -0.013 0.000 0.970 53 D CA 0.874 54.863 54.000 -0.019 0.000 0.889 53 D CB 0.183 40.973 40.800 -0.016 0.000 0.912 53 D HN 0.629 nan 8.370 nan 0.000 0.524 54 T N -1.011 113.535 114.554 -0.014 0.000 2.815 54 T HA -0.033 4.317 4.350 0.000 0.000 0.244 54 T C 1.133 175.831 174.700 -0.004 0.000 1.040 54 T CA 1.214 63.309 62.100 -0.008 0.000 1.176 54 T CB -0.121 68.742 68.868 -0.009 0.000 0.880 54 T HN 0.205 nan 8.240 nan 0.000 0.414 55 T N 2.346 116.896 114.554 -0.007 0.000 3.355 55 T HA 0.381 4.731 4.350 0.000 0.000 0.376 55 T C -0.235 174.459 174.700 -0.010 0.000 1.683 55 T CA -0.953 61.147 62.100 -0.000 0.000 1.269 55 T CB -0.507 68.363 68.868 0.002 0.000 1.158 55 T HN 0.398 nan 8.240 nan 0.000 0.703 56 K N 1.738 122.128 120.400 -0.017 0.000 2.402 56 K HA 0.190 4.510 4.320 0.000 0.000 0.279 56 K C 0.366 176.914 176.600 -0.086 0.000 1.082 56 K CA -0.209 56.036 56.287 -0.070 0.000 1.080 56 K CB -0.299 32.161 32.500 -0.066 0.000 0.899 56 K HN 0.569 nan 8.250 nan 0.000 0.469 57 T N 0.784 115.257 114.554 -0.135 0.000 2.910 57 T HA 0.442 4.792 4.350 0.000 0.000 0.279 57 T C -0.415 174.114 174.700 -0.285 0.000 0.989 57 T CA -0.691 61.381 62.100 -0.047 0.000 0.968 57 T CB 0.924 69.796 68.868 0.007 0.000 1.135 57 T HN 0.756 nan 8.240 nan 0.000 0.562 58 H N -1.196 117.896 119.070 0.037 0.000 2.941 58 H HA 0.577 5.133 4.556 0.000 0.000 0.344 58 H C -2.839 172.538 175.328 0.082 0.000 1.235 58 H CA -1.876 54.208 56.048 0.059 0.000 1.149 58 H CB 0.598 30.398 29.762 0.065 0.000 1.885 58 H HN 0.451 nan 8.280 nan 0.000 0.558 59 P HA 0.116 nan 4.420 nan 0.000 0.266 59 P C -0.874 176.594 177.300 0.281 0.000 1.195 59 P CA 0.345 63.588 63.100 0.238 0.000 0.768 59 P CB 0.530 32.403 31.700 0.289 0.000 0.838 60 T N 3.012 117.666 114.554 0.166 0.000 3.071 60 T HA 0.530 4.881 4.350 0.000 0.000 0.311 60 T C -0.014 174.697 174.700 0.017 0.000 1.042 60 T CA -0.486 61.680 62.100 0.109 0.000 1.028 60 T CB 0.374 69.269 68.868 0.046 0.000 1.068 60 T HN 0.285 nan 8.240 nan 0.000 0.451 61 I N -0.384 120.208 120.570 0.036 0.000 3.076 61 I HA 0.820 4.990 4.170 0.000 0.000 0.313 61 I C -0.524 175.607 176.117 0.022 0.000 1.053 61 I CA -1.100 60.154 61.300 -0.077 0.000 1.048 61 I CB 1.826 39.720 38.000 -0.178 0.000 1.264 61 I HN 0.409 nan 8.210 nan 0.000 0.498 62 K N 3.087 123.499 120.400 0.021 0.000 2.637 62 K HA 0.405 4.725 4.320 0.000 0.000 0.248 62 K C -1.429 175.224 176.600 0.089 0.000 0.971 62 K CA -0.673 55.663 56.287 0.081 0.000 0.858 62 K CB 1.443 33.982 32.500 0.064 0.000 1.170 62 K HN 0.565 nan 8.250 nan 0.000 0.443 63 I N 3.938 124.575 120.570 0.112 0.000 2.389 63 I HA 0.011 4.181 4.170 0.000 0.000 0.295 63 I C 0.407 176.596 176.117 0.120 0.000 1.117 63 I CA -0.065 61.302 61.300 0.111 0.000 1.317 63 I CB -0.340 37.743 38.000 0.137 0.000 1.431 63 I HN 0.566 nan 8.210 nan 0.000 0.521 64 N N 5.676 124.434 118.700 0.096 0.000 2.411 64 N HA 0.159 4.899 4.740 0.000 0.000 0.259 64 N C 0.922 176.407 175.510 -0.042 0.000 1.103 64 N CA 0.806 53.868 53.050 0.021 0.000 0.954 64 N CB 1.031 39.517 38.487 -0.003 0.000 1.085 64 N HN 0.884 nan 8.380 nan 0.000 0.485 65 G N 2.852 111.649 108.800 -0.006 0.000 2.140 65 G HA2 -0.252 3.708 3.960 0.000 0.000 0.211 65 G HA3 -0.252 3.708 3.960 0.000 0.000 0.211 65 G C -0.726 174.243 174.900 0.116 0.000 1.013 65 G CA 0.278 45.379 45.100 0.001 0.000 0.705 65 G HN 0.749 nan 8.290 nan 0.000 0.508 66 Y N -0.411 119.879 120.300 -0.017 0.000 2.294 66 Y HA 0.442 4.992 4.550 0.000 0.000 0.316 66 Y C 0.168 176.084 175.900 0.027 0.000 1.265 66 Y CA -0.035 58.067 58.100 0.002 0.000 1.149 66 Y CB 0.952 39.414 38.460 0.003 0.000 1.293 66 Y HN 0.630 nan 8.280 nan 0.000 0.416 67 T N 1.694 115.966 114.554 -0.470 0.000 3.355 67 T HA 0.677 5.027 4.350 0.000 0.000 0.276 67 T C 0.300 174.766 174.700 -0.390 0.000 1.003 67 T CA 0.150 62.090 62.100 -0.267 0.000 0.943 67 T CB -0.018 68.761 68.868 -0.147 0.000 1.158 67 T HN 0.853 nan 8.240 nan 0.000 0.513 68 G N 1.442 109.760 108.800 -0.803 0.000 3.217 68 G HA2 0.731 4.691 3.960 0.000 0.000 0.213 68 G HA3 0.731 4.691 3.960 0.000 0.000 0.213 68 G C -3.098 171.944 174.900 0.237 0.000 1.294 68 G CA -2.048 42.847 45.100 -0.342 0.000 0.987 68 G HN 0.133 nan 8.290 nan 0.000 0.584 69 P HA 0.416 nan 4.420 nan 0.000 0.271 69 P C 0.160 177.615 177.300 0.260 0.000 1.220 69 P CA 0.488 63.733 63.100 0.241 0.000 0.768 69 P CB 1.326 33.116 31.700 0.150 0.000 0.848 70 G N 1.291 110.189 108.800 0.162 0.000 2.619 70 G HA2 0.633 4.593 3.960 0.000 0.000 0.305 70 G HA3 0.633 4.593 3.960 0.000 0.000 0.305 70 G C -1.663 173.264 174.900 0.045 0.000 1.330 70 G CA -0.460 44.672 45.100 0.053 0.000 0.789 70 G HN 0.326 nan 8.290 nan 0.000 0.487 71 T N -0.561 113.998 114.554 0.008 0.000 2.952 71 T HA 0.592 4.943 4.350 0.000 0.000 0.305 71 T C -1.396 173.324 174.700 0.033 0.000 1.064 71 T CA -0.401 61.712 62.100 0.022 0.000 1.008 71 T CB 1.936 70.798 68.868 -0.009 0.000 1.078 71 T HN 0.980 nan 8.240 nan 0.000 0.459 72 V N 3.072 123.046 119.914 0.099 0.000 2.495 72 V HA 0.806 4.926 4.120 0.000 0.000 0.298 72 V C -0.882 175.288 176.094 0.127 0.000 1.031 72 V CA -0.915 61.483 62.300 0.164 0.000 0.871 72 V CB 1.578 33.632 31.823 0.386 0.000 0.988 72 V HN 0.757 nan 8.190 nan 0.000 0.432 73 R N 7.089 127.604 120.500 0.027 0.000 2.275 73 R HA 0.514 4.854 4.340 0.000 0.000 0.326 73 R C -1.072 175.152 176.300 -0.126 0.000 0.973 73 R CA -0.528 55.527 56.100 -0.075 0.000 0.854 73 R CB 0.643 30.818 30.300 -0.209 0.000 1.156 73 R HN 0.618 nan 8.270 nan 0.000 0.487 74 I N 3.396 123.928 120.570 -0.063 0.000 2.281 74 I HA 0.244 4.414 4.170 0.000 0.000 0.293 74 I C 0.103 176.124 176.117 -0.160 0.000 1.085 74 I CA 0.062 61.188 61.300 -0.291 0.000 1.257 74 I CB 0.359 38.164 38.000 -0.325 0.000 1.430 74 I HN 0.569 nan 8.210 nan 0.000 0.489 75 S N 6.941 122.494 115.700 -0.244 0.000 2.607 75 S HA 0.741 5.211 4.470 0.000 0.000 0.303 75 S C -0.601 173.902 174.600 -0.163 0.000 1.086 75 S CA -0.676 57.446 58.200 -0.131 0.000 0.995 75 S CB 1.516 64.626 63.200 -0.150 0.000 1.084 75 S HN 0.459 nan 8.310 nan 0.000 0.507 76 L N 3.930 125.104 121.223 -0.082 0.000 2.276 76 L HA 0.517 4.857 4.340 0.000 0.000 0.286 76 L C -0.016 176.849 176.870 -0.008 0.000 1.024 76 L CA -0.750 54.044 54.840 -0.077 0.000 0.826 76 L CB 1.238 43.274 42.059 -0.039 0.000 1.211 76 L HN 0.563 nan 8.230 nan 0.000 0.422 77 V N -0.201 119.693 119.914 -0.033 0.000 3.267 77 V HA 0.601 4.721 4.120 0.000 0.000 0.317 77 V C 0.348 176.420 176.094 -0.036 0.000 1.131 77 V CA -0.658 61.667 62.300 0.041 0.000 1.031 77 V CB 1.569 33.471 31.823 0.132 0.000 1.159 77 V HN 0.564 nan 8.190 nan 0.000 0.454 78 T N 1.078 115.616 114.554 -0.026 0.000 2.882 78 T HA 0.257 4.607 4.350 0.000 0.000 0.287 78 T C 0.854 175.335 174.700 -0.366 0.000 0.992 78 T CA 0.073 62.098 62.100 -0.125 0.000 1.076 78 T CB 1.390 70.285 68.868 0.045 0.000 0.961 78 T HN 0.947 nan 8.240 nan 0.000 0.490 79 K N 2.537 122.753 120.400 -0.307 0.000 1.975 79 K HA -0.156 4.164 4.320 0.000 0.000 0.225 79 K C 0.444 176.880 176.600 -0.272 0.000 1.050 79 K CA 1.530 57.646 56.287 -0.285 0.000 0.992 79 K CB -0.156 32.211 32.500 -0.222 0.000 0.738 79 K HN 0.627 nan 8.250 nan 0.000 0.446 80 D N 0.587 120.907 120.400 -0.133 0.000 2.346 80 D HA -0.059 4.581 4.640 0.000 0.000 0.236 80 D C -1.485 174.847 176.300 0.053 0.000 1.259 80 D CA -0.536 53.450 54.000 -0.023 0.000 0.898 80 D CB 0.114 40.913 40.800 -0.001 0.000 1.178 80 D HN 0.223 nan 8.370 nan 0.000 0.457 81 P HA -0.201 nan 4.420 nan 0.000 0.219 81 P C -1.113 176.316 177.300 0.214 0.000 1.151 81 P CA 1.994 65.206 63.100 0.186 0.000 0.850 81 P CB -0.947 30.779 31.700 0.044 0.000 0.784 82 P HA -0.165 nan 4.420 nan 0.000 0.216 82 P C -0.112 177.295 177.300 0.178 0.000 1.150 82 P CA 1.312 64.466 63.100 0.090 0.000 0.837 82 P CB -0.825 30.888 31.700 0.023 0.000 0.786 83 H N -0.131 118.948 119.070 0.015 0.000 2.581 83 H HA -0.127 4.429 4.556 0.000 0.000 0.308 83 H C 0.067 175.539 175.328 0.239 0.000 0.924 83 H CA 0.692 56.808 56.048 0.113 0.000 1.005 83 H CB -1.573 28.152 29.762 -0.061 0.000 1.612 83 H HN 0.323 nan 8.280 nan 0.000 0.332 84 R N 2.314 122.974 120.500 0.267 0.000 2.912 84 R HA 0.497 4.837 4.340 0.000 0.000 0.262 84 R C -2.564 173.875 176.300 0.232 0.000 1.057 84 R CA -2.076 54.178 56.100 0.257 0.000 0.981 84 R CB 0.633 31.078 30.300 0.242 0.000 1.201 84 R HN 0.103 nan 8.270 nan 0.000 0.484 85 P HA -0.052 nan 4.420 nan 0.000 0.264 85 P C -0.886 176.479 177.300 0.108 0.000 1.229 85 P CA 0.229 63.392 63.100 0.104 0.000 0.780 85 P CB 0.289 32.022 31.700 0.054 0.000 0.808 86 H N 6.505 125.578 119.070 0.005 0.000 2.815 86 H HA 0.083 4.639 4.556 0.000 0.000 0.350 86 H C -1.343 173.900 175.328 -0.141 0.000 1.080 86 H CA -0.969 55.055 56.048 -0.040 0.000 1.433 86 H CB 0.297 30.041 29.762 -0.030 0.000 1.432 86 H HN 0.250 nan 8.280 nan 0.000 0.592 87 P HA -0.175 nan 4.420 nan 0.000 0.217 87 P C -0.287 176.753 177.300 -0.433 0.000 1.151 87 P CA 1.374 64.072 63.100 -0.669 0.000 0.849 87 P CB 0.040 31.279 31.700 -0.767 0.000 0.787 88 H N -0.783 117.976 119.070 -0.518 0.000 2.913 88 H HA 0.130 4.687 4.556 0.000 0.000 0.365 88 H C 0.561 175.783 175.328 -0.176 0.000 1.155 88 H CA 0.460 56.373 56.048 -0.226 0.000 1.417 88 H CB -0.057 29.662 29.762 -0.072 0.000 1.386 88 H HN 0.081 nan 8.280 nan 0.000 0.614 89 E N 2.033 122.172 120.200 -0.101 0.000 2.185 89 E HA 0.241 4.591 4.350 0.000 0.000 0.261 89 E C -1.020 175.515 176.600 -0.109 0.000 0.879 89 E CA -0.624 55.708 56.400 -0.115 0.000 0.756 89 E CB 0.691 30.299 29.700 -0.154 0.000 1.152 89 E HN 0.447 nan 8.360 nan 0.000 0.416 90 L N 5.655 126.824 121.223 -0.090 0.000 2.456 90 L HA 0.158 4.498 4.340 0.000 0.000 0.277 90 L C 0.350 177.178 176.870 -0.070 0.000 1.124 90 L CA -0.374 54.417 54.840 -0.081 0.000 0.880 90 L CB 0.184 42.207 42.059 -0.060 0.000 1.192 90 L HN 0.409 nan 8.230 nan 0.000 0.463 91 V N 1.073 120.950 119.914 -0.062 0.000 3.211 91 V HA 1.088 5.208 4.120 0.000 0.000 0.319 91 V C 0.425 176.518 176.094 -0.001 0.000 1.096 91 V CA 0.194 62.466 62.300 -0.046 0.000 1.029 91 V CB 1.450 33.241 31.823 -0.052 0.000 1.137 91 V HN 0.910 nan 8.190 nan 0.000 0.453 92 G N 0.520 109.328 108.800 0.013 0.000 2.316 92 G HA2 0.021 3.981 3.960 0.000 0.000 0.349 92 G HA3 0.021 3.981 3.960 0.000 0.000 0.349 92 G C -0.789 174.157 174.900 0.077 0.000 1.274 92 G CA -0.343 44.787 45.100 0.050 0.000 1.018 92 G HN 1.109 nan 8.290 nan 0.000 0.486 93 K N 0.805 121.274 120.400 0.115 0.000 2.412 93 K HA 0.375 4.695 4.320 0.000 0.000 0.281 93 K C 0.023 176.733 176.600 0.182 0.000 1.027 93 K CA 0.726 57.088 56.287 0.124 0.000 0.989 93 K CB 0.026 32.602 32.500 0.127 0.000 0.935 93 K HN 0.567 nan 8.250 nan 0.000 0.475 94 D N 1.700 122.131 120.400 0.051 0.000 2.800 94 D HA -0.171 4.469 4.640 0.000 0.000 0.232 94 D C -0.964 175.270 176.300 -0.111 0.000 1.137 94 D CA 0.694 54.644 54.000 -0.083 0.000 0.718 94 D CB -1.675 38.981 40.800 -0.240 0.000 1.084 94 D HN 0.389 nan 8.370 nan 0.000 0.432 95 C N 0.130 119.416 119.300 -0.023 0.000 2.507 95 C HA 0.612 5.072 4.460 0.000 0.000 0.319 95 C C 1.265 176.133 174.990 -0.203 0.000 1.208 95 C CA -0.766 58.219 59.018 -0.054 0.000 1.619 95 C CB 2.436 30.193 27.740 0.028 0.000 2.230 95 C HN 0.233 nan 8.230 nan 0.000 0.492 96 R N 0.584 120.805 120.500 -0.465 0.000 2.769 96 R HA 0.261 4.601 4.340 0.000 0.000 0.117 96 R C -0.365 175.519 176.300 -0.693 0.000 1.152 96 R CA -0.728 55.025 56.100 -0.579 0.000 0.887 96 R CB -0.073 29.851 30.300 -0.627 0.000 1.099 96 R HN 0.613 nan 8.270 nan 0.000 0.398 97 D N 1.734 121.651 120.400 -0.805 0.000 2.750 97 D HA 0.038 4.678 4.640 0.000 0.000 0.225 97 D C 0.497 176.540 176.300 -0.429 0.000 1.067 97 D CA 1.017 54.722 54.000 -0.492 0.000 1.223 97 D CB -0.500 40.144 40.800 -0.260 0.000 1.143 97 D HN 0.835 nan 8.370 nan 0.000 0.460 98 G N 1.301 109.879 108.800 -0.369 0.000 2.137 98 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 98 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 98 G C 0.017 174.883 174.900 -0.056 0.000 1.002 98 G CA 0.249 45.244 45.100 -0.176 0.000 0.702 98 G HN 0.471 nan 8.290 nan 0.000 0.515 99 F N -2.433 117.485 119.950 -0.053 0.000 2.686 99 F HA 0.744 5.271 4.527 0.000 0.000 0.311 99 F C -0.886 174.921 175.800 0.013 0.000 1.128 99 F CA -3.503 54.470 58.000 -0.044 0.000 0.946 99 F CB 0.760 39.720 39.000 -0.068 0.000 1.336 99 F HN 0.237 nan 8.300 nan 0.000 0.457 100 Y N 1.510 121.952 120.300 0.236 0.000 2.328 100 Y HA 0.654 5.204 4.550 0.000 0.000 0.337 100 Y C -0.920 175.114 175.900 0.223 0.000 1.008 100 Y CA -0.476 57.716 58.100 0.153 0.000 1.129 100 Y CB 1.391 39.867 38.460 0.027 0.000 1.185 100 Y HN 0.809 nan 8.280 nan 0.000 0.476 101 E N 4.876 124.937 120.200 -0.232 0.000 2.220 101 E HA 0.740 5.090 4.350 0.000 0.000 0.256 101 E C -1.794 174.571 176.600 -0.391 0.000 0.881 101 E CA -0.451 55.845 56.400 -0.173 0.000 0.766 101 E CB 0.970 30.722 29.700 0.087 0.000 1.187 101 E HN 0.805 nan 8.360 nan 0.000 0.419 102 A N 3.787 126.426 122.820 -0.302 0.000 2.594 102 A HA 0.694 5.014 4.320 0.000 0.000 0.291 102 A C -1.063 176.540 177.584 0.032 0.000 1.105 102 A CA -0.850 51.091 52.037 -0.160 0.000 0.694 102 A CB 1.267 20.161 19.000 -0.175 0.000 1.291 102 A HN 0.560 nan 8.150 nan 0.000 0.410 103 E N 0.633 120.869 120.200 0.059 0.000 2.191 103 E HA 0.447 4.797 4.350 0.000 0.000 0.278 103 E C -0.985 175.704 176.600 0.149 0.000 0.972 103 E CA -0.615 55.838 56.400 0.088 0.000 0.804 103 E CB 1.576 31.313 29.700 0.060 0.000 1.110 103 E HN 0.518 nan 8.360 nan 0.000 0.394 104 L N 3.466 124.789 121.223 0.167 0.000 2.530 104 L HA 0.048 4.388 4.340 0.000 0.000 0.273 104 L C 0.469 177.498 176.870 0.264 0.000 1.141 104 L CA -0.696 54.316 54.840 0.285 0.000 0.905 104 L CB -0.643 41.544 42.059 0.213 0.000 1.202 104 L HN 0.681 nan 8.230 nan 0.000 0.473 105 C N 3.201 122.624 119.300 0.204 0.000 2.648 105 C HA 0.167 4.627 4.460 0.000 0.000 0.406 105 C C -1.618 173.415 174.990 0.072 0.000 1.406 105 C CA -1.817 57.250 59.018 0.083 0.000 1.610 105 C CB -0.978 26.763 27.740 0.002 0.000 2.451 105 C HN 0.587 nan 8.230 nan 0.000 0.608 106 P HA 0.121 nan 4.420 nan 0.000 0.232 106 P C -0.345 176.945 177.300 -0.017 0.000 1.606 106 P CA 1.136 64.256 63.100 0.034 0.000 1.105 106 P CB -0.050 31.668 31.700 0.029 0.000 1.919 107 D N -1.465 118.916 120.400 -0.032 0.000 2.430 107 D HA 0.035 4.675 4.640 0.000 0.000 0.101 107 D C 0.652 176.910 176.300 -0.069 0.000 1.480 107 D CA -0.252 53.712 54.000 -0.059 0.000 1.375 107 D CB -0.046 40.714 40.800 -0.067 0.000 2.356 107 D HN 0.137 nan 8.370 nan 0.000 0.215 108 R N 0.018 120.453 120.500 -0.109 0.000 2.524 108 R HA 0.739 5.079 4.340 0.000 0.000 0.236 108 R C -0.464 175.795 176.300 -0.069 0.000 1.240 108 R CA -0.469 55.559 56.100 -0.120 0.000 1.111 108 R CB 0.516 30.703 30.300 -0.187 0.000 1.436 108 R HN 0.285 nan 8.270 nan 0.000 0.573 109 C N -0.075 119.216 119.300 -0.016 0.000 3.489 109 C HA 0.366 4.826 4.460 0.000 0.000 0.264 109 C C 0.219 175.318 174.990 0.182 0.000 2.026 109 C CA -0.559 58.591 59.018 0.219 0.000 1.705 109 C CB -0.762 27.078 27.740 0.165 0.000 3.389 109 C HN 0.763 nan 8.230 nan 0.000 0.459 110 I N 2.058 122.614 120.570 -0.023 0.000 3.010 110 I HA 0.306 4.476 4.170 0.000 0.000 0.330 110 I C -0.440 175.610 176.117 -0.113 0.000 1.334 110 I CA -0.133 61.154 61.300 -0.023 0.000 0.945 110 I CB -0.497 37.473 38.000 -0.050 0.000 2.027 110 I HN 0.358 nan 8.210 nan 0.000 0.564 111 H N 1.825 120.806 119.070 -0.150 0.000 2.975 111 H HA 0.204 4.760 4.556 0.000 0.000 0.303 111 H C 0.058 175.117 175.328 -0.449 0.000 1.023 111 H CA 0.129 55.988 56.048 -0.314 0.000 1.473 111 H CB 0.495 30.019 29.762 -0.396 0.000 1.498 111 H HN 0.184 nan 8.280 nan 0.000 0.549 112 S N 4.176 119.692 115.700 -0.307 0.000 2.528 112 S HA 0.200 4.670 4.470 0.000 0.000 0.303 112 S C -0.515 173.925 174.600 -0.266 0.000 1.123 112 S CA -0.799 57.271 58.200 -0.216 0.000 1.138 112 S CB -0.319 62.827 63.200 -0.089 0.000 0.984 112 S HN 0.389 nan 8.310 nan 0.000 0.474 113 F N 3.415 123.375 119.950 0.018 0.000 2.613 113 F HA 0.122 4.649 4.527 0.000 0.000 0.341 113 F C 1.709 177.439 175.800 -0.117 0.000 1.288 113 F CA -0.399 57.547 58.000 -0.090 0.000 1.103 113 F CB -0.177 38.722 39.000 -0.169 0.000 1.423 113 F HN 0.467 nan 8.300 nan 0.000 0.651 114 Q N 2.400 122.142 119.800 -0.097 0.000 0.493 114 Q HA -0.169 4.171 4.340 0.000 0.000 0.913 114 Q C 0.634 176.530 176.000 -0.174 0.000 0.849 114 Q CA 0.696 56.276 55.803 -0.372 0.000 0.884 114 Q CB -0.601 27.958 28.738 -0.298 0.000 0.966 114 Q HN 0.632 nan 8.270 nan 0.000 0.139 115 N N 1.547 120.182 118.700 -0.107 0.000 2.357 115 N HA 0.026 4.766 4.740 0.000 0.000 0.257 115 N C -0.367 175.166 175.510 0.039 0.000 1.250 115 N CA 0.254 53.320 53.050 0.026 0.000 0.862 115 N CB 0.656 39.161 38.487 0.031 0.000 1.066 115 N HN 0.305 nan 8.380 nan 0.000 0.468 116 L N 0.586 121.843 121.223 0.056 0.000 2.505 116 L HA 0.711 5.051 4.340 0.000 0.000 0.259 116 L C -0.480 176.403 176.870 0.022 0.000 0.952 116 L CA -0.367 54.481 54.840 0.014 0.000 0.840 116 L CB 1.650 43.698 42.059 -0.018 0.000 1.358 116 L HN 0.862 nan 8.230 nan 0.000 0.409 117 G N 3.476 112.275 108.800 -0.002 0.000 2.642 117 G HA2 0.747 4.707 3.960 0.000 0.000 0.293 117 G HA3 0.747 4.707 3.960 0.000 0.000 0.293 117 G C -1.639 173.228 174.900 -0.054 0.000 1.341 117 G CA -0.481 44.615 45.100 -0.006 0.000 0.916 117 G HN 0.447 nan 8.290 nan 0.000 0.474 118 I N 0.812 121.344 120.570 -0.064 0.000 2.468 118 I HA 0.297 4.467 4.170 0.000 0.000 0.285 118 I C -0.329 175.718 176.117 -0.116 0.000 1.039 118 I CA -0.491 60.715 61.300 -0.157 0.000 1.074 118 I CB 2.155 39.941 38.000 -0.356 0.000 1.228 118 I HN 0.362 nan 8.210 nan 0.000 0.436 119 Q N 3.738 123.456 119.800 -0.137 0.000 2.204 119 Q HA 0.595 4.935 4.340 0.000 0.000 0.254 119 Q C -1.080 174.748 176.000 -0.288 0.000 0.981 119 Q CA -0.688 55.012 55.803 -0.171 0.000 0.897 119 Q CB 2.811 31.449 28.738 -0.165 0.000 1.273 119 Q HN 0.621 nan 8.270 nan 0.000 0.464 120 C N 0.674 119.661 119.300 -0.522 0.000 2.399 120 C HA 0.596 5.056 4.460 0.000 0.000 0.348 120 C C -0.121 174.405 174.990 -0.773 0.000 1.183 120 C CA -0.645 57.863 59.018 -0.850 0.000 2.023 120 C CB 1.119 28.261 27.740 -0.996 0.000 2.361 120 C HN 0.540 nan 8.230 nan 0.000 0.521 121 V N 2.844 122.265 119.914 -0.821 0.000 2.266 121 V HA 0.226 4.347 4.120 0.000 0.000 0.271 121 V C 0.426 176.354 176.094 -0.277 0.000 1.032 121 V CA -0.441 61.575 62.300 -0.473 0.000 0.806 121 V CB 0.389 31.930 31.823 -0.469 0.000 1.052 121 V HN 0.883 nan 8.190 nan 0.000 0.449 122 K N 3.002 123.311 120.400 -0.152 0.000 2.620 122 K HA -0.155 4.165 4.320 0.000 0.000 0.278 122 K C 1.510 178.106 176.600 -0.007 0.000 0.967 122 K CA 0.441 56.729 56.287 0.002 0.000 1.017 122 K CB 0.364 32.898 32.500 0.055 0.000 0.853 122 K HN 0.644 nan 8.250 nan 0.000 0.504 123 K N 2.192 122.618 120.400 0.043 0.000 2.444 123 K HA -0.214 4.106 4.320 0.000 0.000 0.200 123 K C 1.193 177.807 176.600 0.023 0.000 1.045 123 K CA 2.024 58.337 56.287 0.043 0.000 0.934 123 K CB 0.051 32.587 32.500 0.059 0.000 0.756 123 K HN 0.556 nan 8.250 nan 0.000 0.477 124 R N -1.046 119.459 120.500 0.008 0.000 2.476 124 R HA 0.140 4.480 4.340 0.000 0.000 0.276 124 R C 0.510 176.798 176.300 -0.020 0.000 0.941 124 R CA 0.272 56.372 56.100 0.001 0.000 1.088 124 R CB -0.025 30.278 30.300 0.006 0.000 1.216 124 R HN -0.017 nan 8.270 nan 0.000 0.533 125 D N 0.441 120.814 120.400 -0.045 0.000 2.593 125 D HA 0.113 4.753 4.640 0.000 0.000 0.241 125 D C 0.551 176.787 176.300 -0.106 0.000 1.257 125 D CA -0.017 53.939 54.000 -0.072 0.000 0.828 125 D CB 0.558 41.304 40.800 -0.089 0.000 1.049 125 D HN 0.066 nan 8.370 nan 0.000 0.490 126 L N 0.552 121.723 121.223 -0.086 0.000 1.973 126 L HA -0.056 4.284 4.340 0.000 0.000 0.208 126 L C 2.077 178.885 176.870 -0.103 0.000 1.073 126 L CA 1.437 56.204 54.840 -0.121 0.000 0.746 126 L CB -1.221 40.819 42.059 -0.031 0.000 0.891 126 L HN 0.163 nan 8.230 nan 0.000 0.433 127 E N -0.582 119.597 120.200 -0.036 0.000 2.331 127 E HA -0.243 4.107 4.350 0.000 0.000 0.199 127 E C 2.133 178.709 176.600 -0.041 0.000 1.008 127 E CA 0.569 56.958 56.400 -0.018 0.000 0.843 127 E CB 0.060 29.763 29.700 0.004 0.000 0.761 127 E HN 0.394 nan 8.360 nan 0.000 0.507 128 Q N 0.234 119.998 119.800 -0.060 0.000 2.165 128 Q HA 0.000 4.340 4.340 0.000 0.000 0.197 128 Q C 2.032 177.979 176.000 -0.089 0.000 0.952 128 Q CA 1.133 56.898 55.803 -0.063 0.000 0.848 128 Q CB 0.079 28.780 28.738 -0.061 0.000 0.931 128 Q HN 0.235 nan 8.270 nan 0.000 0.470 129 A N 0.982 123.724 122.820 -0.129 0.000 1.929 129 A HA -0.071 4.249 4.320 0.000 0.000 0.216 129 A C 1.910 179.399 177.584 -0.159 0.000 1.176 129 A CA 0.847 52.784 52.037 -0.168 0.000 0.628 129 A CB -0.353 18.500 19.000 -0.244 0.000 0.816 129 A HN 0.370 nan 8.150 nan 0.000 0.444 130 I N 1.144 121.621 120.570 -0.156 0.000 2.830 130 I HA -0.135 4.035 4.170 0.000 0.000 0.263 130 I C 2.615 178.704 176.117 -0.047 0.000 1.230 130 I CA 1.703 62.937 61.300 -0.110 0.000 1.480 130 I CB -1.204 36.758 38.000 -0.063 0.000 1.095 130 I HN 0.533 nan 8.210 nan 0.000 0.455 131 S N 0.469 116.141 115.700 -0.047 0.000 2.348 131 S HA -0.211 4.259 4.470 0.000 0.000 0.219 131 S C 1.828 176.411 174.600 -0.028 0.000 1.033 131 S CA 0.484 58.668 58.200 -0.027 0.000 0.974 131 S CB -0.670 62.514 63.200 -0.027 0.000 0.868 131 S HN 0.504 nan 8.310 nan 0.000 0.459 132 Q N 0.133 119.906 119.800 -0.044 0.000 2.515 132 Q HA 0.127 4.467 4.340 0.000 0.000 0.214 132 Q C 1.696 177.678 176.000 -0.029 0.000 0.971 132 Q CA 0.332 56.110 55.803 -0.041 0.000 0.952 132 Q CB 0.031 28.731 28.738 -0.063 0.000 0.999 132 Q HN 0.337 nan 8.270 nan 0.000 0.524 133 R N -0.261 120.222 120.500 -0.029 0.000 2.282 133 R HA 0.149 4.489 4.340 0.000 0.000 0.195 133 R C 1.649 177.957 176.300 0.013 0.000 0.909 133 R CA 0.569 56.663 56.100 -0.011 0.000 1.039 133 R CB 0.303 30.577 30.300 -0.044 0.000 1.015 133 R HN 0.510 nan 8.270 nan 0.000 0.513 134 I N -2.176 118.399 120.570 0.008 0.000 4.139 134 I HA 0.111 4.282 4.170 0.000 0.000 0.320 134 I C 1.561 177.686 176.117 0.013 0.000 1.290 134 I CA 0.003 61.311 61.300 0.014 0.000 1.253 134 I CB -0.087 37.923 38.000 0.016 0.000 1.122 134 I HN -0.024 nan 8.210 nan 0.000 0.421 135 Q N 2.523 122.329 119.800 0.010 0.000 2.119 135 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 135 Q C 1.767 177.780 176.000 0.021 0.000 0.972 135 Q CA 2.224 58.032 55.803 0.009 0.000 0.847 135 Q CB -0.737 28.002 28.738 0.001 0.000 0.903 135 Q HN 0.596 nan 8.270 nan 0.000 0.433 136 T N -0.883 113.695 114.554 0.040 0.000 3.086 136 T HA 0.023 4.373 4.350 0.000 0.000 0.250 136 T C 0.277 175.012 174.700 0.059 0.000 1.074 136 T CA -0.091 62.056 62.100 0.079 0.000 0.988 136 T CB -0.485 68.479 68.868 0.160 0.000 0.988 136 T HN 0.573 nan 8.240 nan 0.000 0.530 137 N N 2.624 121.343 118.700 0.032 0.000 2.609 137 N HA -0.224 4.516 4.740 0.000 0.000 0.304 137 N C -0.223 175.272 175.510 -0.025 0.000 1.284 137 N CA 0.585 53.638 53.050 0.006 0.000 0.702 137 N CB -1.080 37.404 38.487 -0.006 0.000 1.002 137 N HN 0.407 nan 8.380 nan 0.000 0.535 138 N N 1.562 120.252 118.700 -0.016 0.000 2.395 138 N HA -0.043 4.697 4.740 0.000 0.000 0.175 138 N C -0.194 175.254 175.510 -0.103 0.000 1.029 138 N CA 0.029 53.036 53.050 -0.072 0.000 0.897 138 N CB -0.201 38.283 38.487 -0.005 0.000 0.991 138 N HN 0.528 nan 8.380 nan 0.000 0.441 139 N N 2.788 121.457 118.700 -0.051 0.000 2.673 139 N HA -0.145 4.595 4.740 0.000 0.000 0.291 139 N C -1.672 173.760 175.510 -0.130 0.000 1.200 139 N CA 0.110 53.133 53.050 -0.044 0.000 0.921 139 N CB 0.332 38.819 38.487 0.001 0.000 1.137 139 N HN 0.280 nan 8.380 nan 0.000 0.575 140 P HA -0.056 nan 4.420 nan 0.000 0.221 140 P C 0.619 177.571 177.300 -0.581 0.000 1.150 140 P CA 1.078 63.879 63.100 -0.500 0.000 0.800 140 P CB 0.177 31.435 31.700 -0.737 0.000 0.787 141 F N -1.941 118.015 119.950 0.010 0.000 2.720 141 F HA 0.233 4.760 4.527 0.000 0.000 0.301 141 F C 1.002 176.802 175.800 0.001 0.000 1.103 141 F CA -0.146 57.856 58.000 0.004 0.000 1.291 141 F CB -0.656 38.351 39.000 0.012 0.000 1.086 141 F HN -0.207 nan 8.300 nan 0.000 0.592 142 Q N -0.096 119.769 119.800 0.108 0.000 2.460 142 Q HA -0.162 4.178 4.340 0.000 0.000 0.248 142 Q C 0.230 176.284 176.000 0.091 0.000 0.847 142 Q CA 0.475 56.320 55.803 0.070 0.000 1.214 142 Q CB -2.409 26.355 28.738 0.043 0.000 1.523 142 Q HN 0.337 nan 8.270 nan 0.000 0.602 143 V N -2.267 117.731 119.914 0.139 0.000 3.083 143 V HA 0.103 4.223 4.120 0.000 0.000 0.303 143 V C -1.724 174.415 176.094 0.074 0.000 1.151 143 V CA -0.936 61.428 62.300 0.107 0.000 1.275 143 V CB -0.098 31.802 31.823 0.129 0.000 0.950 143 V HN -0.052 nan 8.190 nan 0.000 0.506 144 P HA 0.039 nan 4.420 nan 0.000 0.251 144 P C 0.863 178.190 177.300 0.046 0.000 1.154 144 P CA 0.628 63.752 63.100 0.040 0.000 0.805 144 P CB -0.071 31.646 31.700 0.029 0.000 0.759 145 I N 2.856 123.451 120.570 0.043 0.000 3.010 145 I HA -0.220 3.950 4.170 0.000 0.000 0.271 145 I C 1.397 177.540 176.117 0.043 0.000 1.293 145 I CA 1.197 62.524 61.300 0.046 0.000 1.452 145 I CB -0.622 37.399 38.000 0.034 0.000 1.082 145 I HN 0.366 nan 8.210 nan 0.000 0.484 146 E N 0.486 120.707 120.200 0.035 0.000 2.437 146 E HA 0.049 4.399 4.350 0.000 0.000 0.195 146 E C 0.620 177.236 176.600 0.027 0.000 1.029 146 E CA 0.086 56.504 56.400 0.029 0.000 0.948 146 E CB -0.243 29.470 29.700 0.021 0.000 1.082 146 E HN 0.416 nan 8.360 nan 0.000 0.456 147 E N 0.326 120.545 120.200 0.033 0.000 2.660 147 E HA 0.114 4.464 4.350 0.000 0.000 0.216 147 E C 0.559 177.171 176.600 0.019 0.000 0.986 147 E CA -0.040 56.371 56.400 0.019 0.000 1.037 147 E CB 0.373 30.082 29.700 0.016 0.000 1.041 147 E HN 0.294 nan 8.360 nan 0.000 0.480 148 Q N 0.228 120.063 119.800 0.059 0.000 2.365 148 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 148 Q C 1.067 177.132 176.000 0.108 0.000 0.929 148 Q CA 0.158 56.034 55.803 0.123 0.000 0.948 148 Q CB 0.214 29.061 28.738 0.182 0.000 1.043 148 Q HN -0.060 nan 8.270 nan 0.000 0.505 149 R N 0.062 120.588 120.500 0.043 0.000 2.323 149 R HA 0.054 4.394 4.340 0.000 0.000 0.198 149 R C 0.745 177.045 176.300 -0.000 0.000 0.988 149 R CA 0.239 56.360 56.100 0.035 0.000 1.041 149 R CB -0.229 30.082 30.300 0.019 0.000 0.926 149 R HN 0.153 nan 8.270 nan 0.000 0.476 150 G N -0.951 107.804 108.800 -0.075 0.000 2.557 150 G HA2 0.109 4.069 3.960 0.000 0.000 0.292 150 G HA3 0.109 4.069 3.960 0.000 0.000 0.292 150 G C -0.784 173.973 174.900 -0.238 0.000 1.237 150 G CA -0.488 44.517 45.100 -0.159 0.000 0.978 150 G HN 0.071 nan 8.290 nan 0.000 0.498 151 D N -1.437 118.836 120.400 -0.212 0.000 2.340 151 D HA 0.448 5.088 4.640 0.000 0.000 0.251 151 D C -1.031 175.100 176.300 -0.281 0.000 1.080 151 D CA -0.107 53.836 54.000 -0.096 0.000 0.971 151 D CB 1.301 42.105 40.800 0.006 0.000 1.137 151 D HN 0.134 nan 8.370 nan 0.000 0.475 152 Y N -0.212 120.121 120.300 0.055 0.000 2.562 152 Y HA 0.221 4.771 4.550 0.000 0.000 0.343 152 Y C 0.132 176.110 175.900 0.130 0.000 1.025 152 Y CA -1.148 57.010 58.100 0.096 0.000 1.082 152 Y CB 1.098 39.611 38.460 0.088 0.000 1.264 152 Y HN 0.137 nan 8.280 nan 0.000 0.478 153 D N 1.748 122.338 120.400 0.317 0.000 2.500 153 D HA 0.191 4.831 4.640 0.000 0.000 0.219 153 D C 0.404 176.892 176.300 0.313 0.000 1.137 153 D CA 0.072 54.207 54.000 0.225 0.000 0.946 153 D CB 0.280 41.148 40.800 0.114 0.000 1.022 153 D HN 0.626 nan 8.370 nan 0.000 0.518 154 L N 2.365 123.807 121.223 0.365 0.000 2.642 154 L HA -0.080 4.260 4.340 0.000 0.000 0.236 154 L C 0.818 177.863 176.870 0.293 0.000 1.169 154 L CA 0.516 55.639 54.840 0.473 0.000 0.851 154 L CB -0.331 42.027 42.059 0.499 0.000 0.968 154 L HN 0.206 nan 8.230 nan 0.000 0.453 155 N N -0.338 118.461 118.700 0.166 0.000 2.205 155 N HA 0.243 4.983 4.740 0.000 0.000 0.201 155 N C -0.033 175.456 175.510 -0.036 0.000 1.128 155 N CA 0.096 53.183 53.050 0.063 0.000 0.867 155 N CB 0.912 39.433 38.487 0.057 0.000 0.996 155 N HN 0.190 nan 8.380 nan 0.000 0.503 156 A N 0.584 123.326 122.820 -0.130 0.000 2.381 156 A HA 0.694 5.014 4.320 0.000 0.000 0.299 156 A C -0.944 176.333 177.584 -0.512 0.000 1.049 156 A CA -0.687 51.097 52.037 -0.422 0.000 0.715 156 A CB 0.954 19.701 19.000 -0.423 0.000 1.222 156 A HN 0.035 nan 8.150 nan 0.000 0.428 157 V N 0.243 119.861 119.914 -0.493 0.000 2.932 157 V HA 0.835 4.955 4.120 0.000 0.000 0.307 157 V C -0.854 175.042 176.094 -0.330 0.000 1.147 157 V CA -1.057 60.932 62.300 -0.517 0.000 0.951 157 V CB 1.826 33.293 31.823 -0.594 0.000 1.031 157 V HN 0.959 nan 8.190 nan 0.000 0.426 158 R N 3.455 123.801 120.500 -0.258 0.000 2.732 158 R HA 0.758 5.098 4.340 0.000 0.000 0.278 158 R C -1.173 175.040 176.300 -0.144 0.000 0.976 158 R CA -0.922 55.091 56.100 -0.145 0.000 0.963 158 R CB 2.353 32.605 30.300 -0.079 0.000 1.150 158 R HN 0.746 nan 8.270 nan 0.000 0.478 159 L N 1.631 122.773 121.223 -0.134 0.000 2.257 159 L HA 0.335 4.675 4.340 0.000 0.000 0.290 159 L C -0.145 176.512 176.870 -0.354 0.000 1.044 159 L CA -0.767 53.891 54.840 -0.303 0.000 0.810 159 L CB 1.380 43.196 42.059 -0.405 0.000 1.193 159 L HN 0.601 nan 8.230 nan 0.000 0.425 160 C N 4.580 123.662 119.300 -0.363 0.000 2.435 160 C HA 0.486 4.946 4.460 0.000 0.000 0.375 160 C C -0.069 174.639 174.990 -0.471 0.000 1.281 160 C CA -0.485 58.368 59.018 -0.276 0.000 1.963 160 C CB -0.507 27.081 27.740 -0.252 0.000 2.490 160 C HN 0.546 nan 8.230 nan 0.000 0.557 161 F N 4.274 124.156 119.950 -0.113 0.000 2.388 161 F HA 0.427 4.954 4.527 0.000 0.000 0.358 161 F C 0.423 176.166 175.800 -0.095 0.000 1.122 161 F CA -0.126 57.806 58.000 -0.115 0.000 1.056 161 F CB 1.099 40.051 39.000 -0.080 0.000 1.155 161 F HN 0.522 nan 8.300 nan 0.000 0.461 162 Q N 3.566 123.380 119.800 0.023 0.000 2.381 162 Q HA 0.548 4.888 4.340 0.000 0.000 0.263 162 Q C -0.931 175.072 176.000 0.005 0.000 1.030 162 Q CA -0.833 54.956 55.803 -0.024 0.000 0.772 162 Q CB 2.367 31.034 28.738 -0.118 0.000 1.232 162 Q HN 0.539 nan 8.270 nan 0.000 0.476 163 V N -0.563 119.361 119.914 0.016 0.000 2.581 163 V HA 0.756 4.876 4.120 0.000 0.000 0.303 163 V C -0.233 175.829 176.094 -0.054 0.000 1.041 163 V CA -0.481 61.816 62.300 -0.005 0.000 0.907 163 V CB 1.975 33.797 31.823 -0.002 0.000 0.994 163 V HN 0.557 nan 8.190 nan 0.000 0.442 164 T N 4.470 118.978 114.554 -0.077 0.000 2.809 164 T HA 0.687 5.037 4.350 0.000 0.000 0.284 164 T C -0.140 174.448 174.700 -0.186 0.000 0.992 164 T CA -0.278 61.756 62.100 -0.110 0.000 0.957 164 T CB 1.245 70.065 68.868 -0.081 0.000 0.942 164 T HN 1.248 nan 8.240 nan 0.000 0.439 165 V N 1.797 121.535 119.914 -0.293 0.000 3.158 165 V HA 0.831 4.951 4.120 0.000 0.000 0.315 165 V C -0.481 175.390 176.094 -0.373 0.000 1.148 165 V CA -1.563 60.383 62.300 -0.590 0.000 1.042 165 V CB 1.666 32.798 31.823 -1.152 0.000 1.101 165 V HN 0.528 nan 8.190 nan 0.000 0.448 166 R N 2.270 122.565 120.500 -0.341 0.000 2.357 166 R HA 0.414 4.754 4.340 0.000 0.000 0.296 166 R C 0.031 176.336 176.300 0.007 0.000 1.052 166 R CA -0.177 55.905 56.100 -0.030 0.000 0.988 166 R CB 0.363 30.756 30.300 0.156 0.000 1.025 166 R HN 1.044 nan 8.270 nan 0.000 0.469 167 D N 2.996 123.402 120.400 0.010 0.000 2.469 167 D HA 0.172 4.812 4.640 0.000 0.000 0.278 167 D C -1.531 174.799 176.300 0.050 0.000 1.231 167 D CA -1.252 52.761 54.000 0.022 0.000 1.075 167 D CB -0.163 40.639 40.800 0.003 0.000 1.121 167 D HN 0.151 nan 8.370 nan 0.000 0.571 168 P HA -0.133 nan 4.420 nan 0.000 0.214 168 P C 1.563 178.882 177.300 0.033 0.000 1.163 168 P CA 1.739 64.860 63.100 0.036 0.000 0.889 168 P CB 0.047 31.761 31.700 0.023 0.000 0.790 169 S N -1.585 114.130 115.700 0.025 0.000 2.380 169 S HA -0.007 4.463 4.470 0.000 0.000 0.217 169 S C 1.766 176.383 174.600 0.029 0.000 1.036 169 S CA 1.839 60.051 58.200 0.021 0.000 1.050 169 S CB -1.123 62.086 63.200 0.015 0.000 1.016 169 S HN 0.421 nan 8.310 nan 0.000 0.419 170 G N 0.089 108.907 108.800 0.031 0.000 4.199 170 G HA2 0.024 3.984 3.960 0.000 0.000 0.220 170 G HA3 0.024 3.984 3.960 0.000 0.000 0.220 170 G C -0.093 174.824 174.900 0.029 0.000 0.841 170 G CA -0.722 44.403 45.100 0.041 0.000 0.973 170 G HN 0.268 nan 8.290 nan 0.000 0.743 171 R N 0.945 121.455 120.500 0.016 0.000 2.583 171 R HA 0.450 4.790 4.340 0.000 0.000 0.268 171 R C -2.238 174.055 176.300 -0.012 0.000 1.101 171 R CA -1.460 54.641 56.100 0.002 0.000 1.180 171 R CB 0.442 30.742 30.300 -0.001 0.000 1.128 171 R HN 0.102 nan 8.270 nan 0.000 0.568 172 P HA 0.020 nan 4.420 nan 0.000 0.271 172 P C -1.139 176.130 177.300 -0.053 0.000 1.216 172 P CA -0.069 63.004 63.100 -0.044 0.000 0.776 172 P CB 0.785 32.462 31.700 -0.038 0.000 0.881 173 L N 3.959 125.133 121.223 -0.083 0.000 2.356 173 L HA 0.362 4.702 4.340 0.000 0.000 0.277 173 L C 1.613 178.441 176.870 -0.070 0.000 0.996 173 L CA -0.835 53.960 54.840 -0.075 0.000 0.822 173 L CB 1.215 43.217 42.059 -0.095 0.000 1.256 173 L HN 0.313 nan 8.230 nan 0.000 0.413 174 R N 3.275 123.749 120.500 -0.043 0.000 2.326 174 R HA -0.107 4.233 4.340 0.000 0.000 0.216 174 R C -0.318 175.965 176.300 -0.029 0.000 1.064 174 R CA 1.574 57.655 56.100 -0.031 0.000 0.827 174 R CB -0.434 29.859 30.300 -0.012 0.000 0.809 174 R HN 0.586 nan 8.270 nan 0.000 0.430 175 L N 0.303 121.523 121.223 -0.005 0.000 2.805 175 L HA -0.068 4.272 4.340 0.000 0.000 0.688 175 L C -2.235 174.651 176.870 0.027 0.000 1.050 175 L CA -0.239 54.613 54.840 0.020 0.000 1.362 175 L CB -1.380 40.677 42.059 -0.003 0.000 1.968 175 L HN 0.418 nan 8.230 nan 0.000 0.923 176 P HA 0.163 nan 4.420 nan 0.000 0.265 176 P C -2.202 175.134 177.300 0.059 0.000 1.187 176 P CA -0.752 62.379 63.100 0.052 0.000 0.766 176 P CB -0.048 31.691 31.700 0.065 0.000 0.820 177 P HA 0.038 nan 4.420 nan 0.000 0.269 177 P C -0.631 176.758 177.300 0.149 0.000 1.217 177 P CA 0.159 63.286 63.100 0.045 0.000 0.783 177 P CB 0.266 31.883 31.700 -0.138 0.000 0.898 178 V N -0.344 119.672 119.914 0.169 0.000 2.612 178 V HA 0.455 4.575 4.120 0.000 0.000 0.301 178 V C -1.083 175.174 176.094 0.272 0.000 1.059 178 V CA -0.858 61.558 62.300 0.193 0.000 0.886 178 V CB 1.585 33.479 31.823 0.117 0.000 1.007 178 V HN 0.159 nan 8.190 nan 0.000 0.426 179 L N 6.343 127.727 121.223 0.268 0.000 2.325 179 L HA 0.752 5.092 4.340 0.000 0.000 0.279 179 L C -1.871 175.131 176.870 0.220 0.000 1.054 179 L CA -1.453 53.548 54.840 0.268 0.000 0.804 179 L CB 1.238 43.492 42.059 0.325 0.000 1.200 179 L HN 0.587 nan 8.230 nan 0.000 0.436 180 P HA 0.302 nan 4.420 nan 0.000 0.289 180 P C -0.706 176.707 177.300 0.188 0.000 1.300 180 P CA -0.704 62.481 63.100 0.141 0.000 0.828 180 P CB 0.849 32.653 31.700 0.175 0.000 1.235 181 H N 0.636 119.758 119.070 0.087 0.000 3.001 181 H HA 0.079 4.635 4.556 0.000 0.000 0.334 181 H C -1.494 173.862 175.328 0.046 0.000 1.034 181 H CA -1.326 54.769 56.048 0.078 0.000 1.420 181 H CB -0.369 29.447 29.762 0.089 0.000 1.405 181 H HN 0.321 nan 8.280 nan 0.000 0.593 182 P HA -0.019 nan 4.420 nan 0.000 0.266 182 P C -0.248 176.980 177.300 -0.120 0.000 1.195 182 P CA 0.505 63.537 63.100 -0.113 0.000 0.768 182 P CB 0.968 32.503 31.700 -0.276 0.000 0.838 183 I N 3.112 123.560 120.570 -0.202 0.000 2.339 183 I HA 0.289 4.459 4.170 0.000 0.000 0.290 183 I C 0.354 176.386 176.117 -0.140 0.000 0.994 183 I CA -0.706 60.581 61.300 -0.021 0.000 1.191 183 I CB 0.418 38.465 38.000 0.079 0.000 1.343 183 I HN 0.159 nan 8.210 nan 0.000 0.458 184 F N 3.346 123.305 119.950 0.015 0.000 2.440 184 F HA 0.350 4.877 4.527 0.000 0.000 0.328 184 F C 0.625 176.185 175.800 -0.399 0.000 1.070 184 F CA -0.602 57.319 58.000 -0.133 0.000 1.011 184 F CB 0.650 39.582 39.000 -0.112 0.000 1.226 184 F HN 0.366 nan 8.300 nan 0.000 0.491 185 D N 0.332 120.395 120.400 -0.561 0.000 2.264 185 D HA 0.101 4.741 4.640 0.000 0.000 0.249 185 D C -0.291 175.824 176.300 -0.309 0.000 1.070 185 D CA -0.177 53.291 54.000 -0.885 0.000 0.912 185 D CB 0.664 40.788 40.800 -1.126 0.000 1.193 185 D HN 0.546 nan 8.370 nan 0.000 0.427 186 N N 2.637 121.209 118.700 -0.213 0.000 2.652 186 N HA 0.033 4.773 4.740 0.000 0.000 0.259 186 N C 0.650 176.118 175.510 -0.069 0.000 1.240 186 N CA -0.296 52.697 53.050 -0.095 0.000 0.951 186 N CB 0.609 39.066 38.487 -0.049 0.000 1.281 186 N HN 0.110 nan 8.380 nan 0.000 0.507 187 R N 0.582 121.035 120.500 -0.080 0.000 2.081 187 R HA 0.266 4.606 4.340 0.000 0.000 0.158 187 R C 0.464 176.747 176.300 -0.028 0.000 1.886 187 R CA -0.084 55.995 56.100 -0.034 0.000 1.479 187 R CB -1.032 29.265 30.300 -0.006 0.000 1.254 187 R HN 0.049 nan 8.270 nan 0.000 0.475 188 A N 4.163 126.970 122.820 -0.021 0.000 2.540 188 A HA 0.303 4.623 4.320 0.000 0.000 0.239 188 A C -1.911 175.655 177.584 -0.030 0.000 1.061 188 A CA -0.570 51.461 52.037 -0.009 0.000 0.758 188 A CB -0.666 18.343 19.000 0.015 0.000 0.991 188 A HN 0.097 nan 8.150 nan 0.000 0.502 189 P HA 0.041 nan 4.420 nan 0.000 0.272 189 P C -0.252 177.004 177.300 -0.073 0.000 1.248 189 P CA -0.382 62.688 63.100 -0.049 0.000 0.799 189 P CB 0.388 32.065 31.700 -0.038 0.000 0.997 190 N N -0.106 118.538 118.700 -0.094 0.000 2.457 190 N HA 0.092 4.832 4.740 0.000 0.000 0.250 190 N C 0.584 176.030 175.510 -0.108 0.000 0.982 190 N CA 0.117 53.085 53.050 -0.136 0.000 0.941 190 N CB 0.295 38.692 38.487 -0.150 0.000 1.120 190 N HN 0.155 nan 8.380 nan 0.000 0.505 191 T N 1.640 116.131 114.554 -0.106 0.000 2.788 191 T HA -0.066 4.284 4.350 0.000 0.000 0.268 191 T C 0.810 175.463 174.700 -0.078 0.000 1.044 191 T CA 1.002 63.056 62.100 -0.076 0.000 1.139 191 T CB -0.298 68.533 68.868 -0.063 0.000 0.867 191 T HN 0.719 nan 8.240 nan 0.000 0.454 192 A N 2.452 125.210 122.820 -0.103 0.000 2.572 192 A HA 0.011 4.331 4.320 0.000 0.000 0.256 192 A C 0.389 177.930 177.584 -0.072 0.000 1.041 192 A CA 0.185 52.167 52.037 -0.092 0.000 0.790 192 A CB -0.281 18.650 19.000 -0.115 0.000 0.947 192 A HN 0.524 nan 8.150 nan 0.000 0.518 193 E N 2.535 122.701 120.200 -0.057 0.000 2.316 193 E HA 0.352 4.702 4.350 0.000 0.000 0.275 193 E C -0.926 175.646 176.600 -0.047 0.000 1.029 193 E CA -0.320 56.052 56.400 -0.047 0.000 0.871 193 E CB 0.385 30.063 29.700 -0.037 0.000 1.022 193 E HN 0.643 nan 8.360 nan 0.000 0.418 194 L N 5.634 126.830 121.223 -0.045 0.000 2.255 194 L HA 0.391 4.731 4.340 0.000 0.000 0.289 194 L C 0.021 176.869 176.870 -0.036 0.000 1.046 194 L CA -0.211 54.603 54.840 -0.044 0.000 0.816 194 L CB 0.668 42.698 42.059 -0.048 0.000 1.197 194 L HN 0.415 nan 8.230 nan 0.000 0.427 195 K N 4.638 125.018 120.400 -0.033 0.000 2.553 195 K HA 0.494 4.814 4.320 0.000 0.000 0.250 195 K C -1.252 175.335 176.600 -0.021 0.000 0.953 195 K CA -0.577 55.695 56.287 -0.025 0.000 0.800 195 K CB 1.977 34.465 32.500 -0.020 0.000 1.243 195 K HN 0.457 nan 8.250 nan 0.000 0.435 196 I N 4.730 125.289 120.570 -0.018 0.000 2.352 196 I HA 0.088 4.258 4.170 0.000 0.000 0.290 196 I C 0.797 176.916 176.117 0.004 0.000 1.036 196 I CA -0.655 60.641 61.300 -0.007 0.000 1.336 196 I CB 0.980 38.975 38.000 -0.008 0.000 1.407 196 I HN 0.783 nan 8.210 nan 0.000 0.497 197 C N 5.080 124.387 119.300 0.011 0.000 2.524 197 C HA 0.236 4.696 4.460 0.000 0.000 0.284 197 C C 1.087 176.091 174.990 0.024 0.000 1.346 197 C CA 0.001 59.028 59.018 0.014 0.000 1.739 197 C CB -0.499 27.249 27.740 0.014 0.000 2.119 197 C HN 0.699 nan 8.230 nan 0.000 0.501 198 R N -0.931 119.591 120.500 0.037 0.000 2.680 198 R HA 0.665 5.005 4.340 0.000 0.000 0.269 198 R C -1.966 174.375 176.300 0.069 0.000 1.026 198 R CA -0.366 55.761 56.100 0.045 0.000 0.889 198 R CB 1.897 32.222 30.300 0.041 0.000 1.241 198 R HN -0.067 nan 8.270 nan 0.000 0.463 199 V N 2.201 122.159 119.914 0.074 0.000 2.760 199 V HA 0.153 4.273 4.120 0.000 0.000 0.309 199 V C 0.183 176.324 176.094 0.079 0.000 1.077 199 V CA -0.798 61.563 62.300 0.102 0.000 0.910 199 V CB 2.063 33.959 31.823 0.123 0.000 1.008 199 V HN 0.951 nan 8.190 nan 0.000 0.424 200 N N 3.906 122.655 118.700 0.082 0.000 2.467 200 N HA -0.008 4.732 4.740 0.000 0.000 0.184 200 N C 0.297 175.822 175.510 0.024 0.000 1.106 200 N CA 0.029 53.095 53.050 0.028 0.000 0.892 200 N CB 0.364 38.837 38.487 -0.023 0.000 0.969 200 N HN 0.822 nan 8.380 nan 0.000 0.454 201 R N -0.763 119.780 120.500 0.070 0.000 2.579 201 R HA 0.231 4.571 4.340 0.000 0.000 0.260 201 R C -1.574 174.827 176.300 0.169 0.000 1.103 201 R CA -0.702 55.447 56.100 0.080 0.000 0.942 201 R CB 0.143 30.489 30.300 0.076 0.000 1.251 201 R HN -0.023 nan 8.270 nan 0.000 0.450 202 N N 0.507 119.248 118.700 0.068 0.000 2.238 202 N HA 0.097 4.837 4.740 0.000 0.000 0.235 202 N C -1.186 174.002 175.510 -0.537 0.000 1.209 202 N CA -0.071 52.996 53.050 0.029 0.000 0.879 202 N CB 1.174 39.658 38.487 -0.005 0.000 1.136 202 N HN 0.651 nan 8.380 nan 0.000 0.517 203 S N -2.166 113.194 115.700 -0.567 0.000 2.537 203 S HA 0.907 5.377 4.470 0.000 0.000 0.270 203 S C -0.441 173.911 174.600 -0.413 0.000 1.142 203 S CA -0.315 57.365 58.200 -0.866 0.000 0.870 203 S CB 1.991 64.935 63.200 -0.427 0.000 1.112 203 S HN 0.476 nan 8.310 nan 0.000 0.466 204 G N 0.331 108.951 108.800 -0.300 0.000 2.506 204 G HA2 0.559 4.519 3.960 0.000 0.000 0.292 204 G HA3 0.559 4.519 3.960 0.000 0.000 0.292 204 G C -0.870 174.130 174.900 0.167 0.000 1.425 204 G CA -0.188 44.974 45.100 0.104 0.000 0.788 204 G HN 1.284 nan 8.290 nan 0.000 0.490 205 S N -1.234 114.583 115.700 0.196 0.000 2.560 205 S HA 0.118 4.588 4.470 0.000 0.000 0.284 205 S C 1.902 176.707 174.600 0.342 0.000 1.327 205 S CA 0.183 58.503 58.200 0.200 0.000 1.055 205 S CB -0.135 63.145 63.200 0.134 0.000 0.868 205 S HN 1.649 nan 8.310 nan 0.000 0.506 206 C N 4.798 124.247 119.300 0.249 0.000 2.485 206 C HA 0.166 4.626 4.460 0.000 0.000 0.283 206 C C 1.910 176.910 174.990 0.017 0.000 1.478 206 C CA -0.279 58.806 59.018 0.112 0.000 1.741 206 C CB -1.856 25.899 27.740 0.026 0.000 1.675 206 C HN 0.780 nan 8.230 nan 0.000 0.573 207 L N 1.522 122.797 121.223 0.088 0.000 2.492 207 L HA 0.364 4.704 4.340 0.000 0.000 0.223 207 L C 1.677 178.592 176.870 0.075 0.000 1.132 207 L CA 1.759 56.631 54.840 0.053 0.000 0.850 207 L CB -1.058 41.034 42.059 0.054 0.000 0.966 207 L HN 0.784 nan 8.230 nan 0.000 0.454 208 G N -1.468 107.424 108.800 0.154 0.000 2.760 208 G HA2 0.187 4.147 3.960 0.000 0.000 0.246 208 G HA3 0.187 4.147 3.960 0.000 0.000 0.246 208 G C 0.730 175.702 174.900 0.120 0.000 1.359 208 G CA -0.491 44.707 45.100 0.164 0.000 0.861 208 G HN 0.934 nan 8.290 nan 0.000 0.541 209 G N -1.526 107.334 108.800 0.100 0.000 2.217 209 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 209 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 209 G C 0.203 175.146 174.900 0.072 0.000 0.990 209 G CA 1.125 46.272 45.100 0.078 0.000 0.627 209 G HN 1.406 nan 8.290 nan 0.000 0.522 210 D N 1.121 121.574 120.400 0.089 0.000 2.414 210 D HA 0.334 4.974 4.640 0.000 0.000 0.242 210 D C 0.483 176.790 176.300 0.012 0.000 1.129 210 D CA 0.233 54.277 54.000 0.072 0.000 0.885 210 D CB 1.198 42.075 40.800 0.127 0.000 1.198 210 D HN 0.536 nan 8.370 nan 0.000 0.437 211 E N 1.578 121.782 120.200 0.006 0.000 2.259 211 E HA 0.376 4.726 4.350 0.000 0.000 0.281 211 E C -0.656 175.898 176.600 -0.077 0.000 1.027 211 E CA -0.409 55.971 56.400 -0.032 0.000 0.838 211 E CB 0.705 30.444 29.700 0.065 0.000 1.066 211 E HN 0.342 nan 8.360 nan 0.000 0.401 212 I N 4.147 124.523 120.570 -0.323 0.000 2.545 212 I HA 0.279 4.449 4.170 0.000 0.000 0.292 212 I C -1.044 174.959 176.117 -0.191 0.000 1.040 212 I CA -0.908 60.195 61.300 -0.328 0.000 1.068 212 I CB 1.296 38.845 38.000 -0.752 0.000 1.251 212 I HN 0.476 nan 8.210 nan 0.000 0.424 213 F N 6.164 125.997 119.950 -0.195 0.000 2.404 213 F HA 0.517 5.044 4.527 0.000 0.000 0.354 213 F C -0.133 175.652 175.800 -0.025 0.000 1.122 213 F CA -0.628 57.316 58.000 -0.093 0.000 1.080 213 F CB 1.363 40.326 39.000 -0.061 0.000 1.131 213 F HN 0.202 nan 8.300 nan 0.000 0.471 214 L N 5.537 126.836 121.223 0.126 0.000 2.356 214 L HA 0.630 4.970 4.340 0.000 0.000 0.277 214 L C -1.628 175.291 176.870 0.082 0.000 0.996 214 L CA -0.540 54.386 54.840 0.144 0.000 0.822 214 L CB 1.268 43.474 42.059 0.245 0.000 1.256 214 L HN 0.471 nan 8.230 nan 0.000 0.413 215 L N 5.475 126.744 121.223 0.076 0.000 2.309 215 L HA 0.648 4.988 4.340 0.000 0.000 0.282 215 L C -0.211 176.676 176.870 0.028 0.000 1.036 215 L CA -0.616 54.257 54.840 0.055 0.000 0.806 215 L CB 1.420 43.517 42.059 0.063 0.000 1.220 215 L HN 0.829 nan 8.230 nan 0.000 0.429 216 C N -0.858 118.448 119.300 0.010 0.000 3.335 216 C HA 0.657 5.117 4.460 0.000 0.000 0.356 216 C C -0.561 174.421 174.990 -0.013 0.000 1.570 216 C CA -1.024 57.990 59.018 -0.007 0.000 1.271 216 C CB 1.605 29.329 27.740 -0.026 0.000 1.873 216 C HN 0.667 nan 8.230 nan 0.000 0.439 217 D N 0.545 120.932 120.400 -0.022 0.000 2.387 217 D HA 0.320 4.960 4.640 0.000 0.000 0.251 217 D C -0.270 176.009 176.300 -0.036 0.000 1.141 217 D CA -0.200 53.785 54.000 -0.026 0.000 0.987 217 D CB 0.551 41.335 40.800 -0.027 0.000 1.116 217 D HN 0.466 nan 8.370 nan 0.000 0.491 218 K N 0.191 120.567 120.400 -0.040 0.000 2.543 218 K HA 0.152 4.472 4.320 0.000 0.000 0.279 218 K C -0.205 176.364 176.600 -0.052 0.000 1.001 218 K CA 0.275 56.533 56.287 -0.048 0.000 1.088 218 K CB -0.060 32.410 32.500 -0.051 0.000 0.863 218 K HN 0.301 nan 8.250 nan 0.000 0.488 219 V N -0.500 119.383 119.914 -0.050 0.000 3.130 219 V HA 0.322 4.442 4.120 0.000 0.000 0.310 219 V C -1.023 175.050 176.094 -0.036 0.000 1.158 219 V CA -1.280 60.992 62.300 -0.046 0.000 1.029 219 V CB 2.284 34.084 31.823 -0.040 0.000 1.057 219 V HN 0.508 nan 8.190 nan 0.000 0.436 220 Q N 2.093 121.876 119.800 -0.027 0.000 2.303 220 Q HA 0.300 4.640 4.340 0.000 0.000 0.257 220 Q C 0.934 176.951 176.000 0.028 0.000 0.941 220 Q CA -0.271 55.525 55.803 -0.012 0.000 0.931 220 Q CB 1.841 30.568 28.738 -0.019 0.000 1.215 220 Q HN 1.027 nan 8.270 nan 0.000 0.437 221 K N 1.969 122.395 120.400 0.044 0.000 2.218 221 K HA -0.188 4.132 4.320 0.000 0.000 0.205 221 K C 0.801 177.462 176.600 0.103 0.000 1.046 221 K CA 1.696 58.045 56.287 0.104 0.000 0.933 221 K CB 0.227 32.785 32.500 0.096 0.000 0.728 221 K HN 0.455 nan 8.250 nan 0.000 0.454 222 E N 0.839 121.075 120.200 0.059 0.000 2.479 222 E HA -0.038 4.312 4.350 0.000 0.000 0.193 222 E C -0.299 176.313 176.600 0.021 0.000 1.049 222 E CA 0.384 56.807 56.400 0.038 0.000 0.870 222 E CB 0.201 29.926 29.700 0.042 0.000 0.944 222 E HN 0.351 nan 8.360 nan 0.000 0.492 223 D N 0.369 120.783 120.400 0.024 0.000 2.997 223 D HA 0.312 4.952 4.640 0.000 0.000 0.362 223 D C -1.470 174.834 176.300 0.007 0.000 1.298 223 D CA -0.424 53.577 54.000 0.001 0.000 0.756 223 D CB -0.025 40.767 40.800 -0.014 0.000 1.216 223 D HN 0.095 nan 8.370 nan 0.000 0.496 224 I N 0.681 121.280 120.570 0.049 0.000 2.841 224 I HA 0.482 4.652 4.170 0.000 0.000 0.298 224 I C -1.853 174.364 176.117 0.166 0.000 1.304 224 I CA -0.388 60.960 61.300 0.080 0.000 1.019 224 I CB 1.789 39.845 38.000 0.093 0.000 1.282 224 I HN 0.143 nan 8.210 nan 0.000 0.432 225 E N 5.189 125.462 120.200 0.122 0.000 2.392 225 E HA 0.577 4.927 4.350 0.000 0.000 0.279 225 E C -1.795 174.857 176.600 0.086 0.000 0.964 225 E CA -1.014 55.491 56.400 0.175 0.000 0.777 225 E CB 2.087 31.815 29.700 0.046 0.000 1.249 225 E HN 0.217 nan 8.360 nan 0.000 0.449 226 V N 2.595 122.548 119.914 0.066 0.000 2.288 226 V HA 0.114 4.234 4.120 0.000 0.000 0.266 226 V C -1.129 174.963 176.094 -0.002 0.000 1.048 226 V CA -0.565 61.624 62.300 -0.185 0.000 0.842 226 V CB -0.421 30.976 31.823 -0.709 0.000 1.064 226 V HN 0.595 nan 8.190 nan 0.000 0.472 227 Y N 6.032 126.237 120.300 -0.159 0.000 2.452 227 Y HA 0.516 5.066 4.550 0.000 0.000 0.348 227 Y C -0.404 175.392 175.900 -0.173 0.000 0.985 227 Y CA -1.219 56.818 58.100 -0.106 0.000 1.214 227 Y CB 0.317 38.712 38.460 -0.108 0.000 1.136 227 Y HN 0.482 nan 8.280 nan 0.000 0.523 228 F N 3.535 123.221 119.950 -0.441 0.000 2.385 228 F HA 0.514 5.041 4.527 0.000 0.000 0.336 228 F C 0.362 175.691 175.800 -0.785 0.000 1.100 228 F CA -0.311 57.413 58.000 -0.460 0.000 1.116 228 F CB 1.621 40.434 39.000 -0.310 0.000 1.166 228 F HN 0.467 nan 8.300 nan 0.000 0.511 229 T N -0.117 114.279 114.554 -0.264 0.000 2.933 229 T HA 0.874 5.224 4.350 0.000 0.000 0.305 229 T C -0.474 174.392 174.700 0.276 0.000 1.092 229 T CA -0.857 61.131 62.100 -0.186 0.000 1.008 229 T CB 1.660 70.373 68.868 -0.258 0.000 1.102 229 T HN 0.914 nan 8.240 nan 0.000 0.469 230 G N 0.902 109.983 108.800 0.469 0.000 2.721 230 G HA2 0.699 4.659 3.960 0.000 0.000 0.296 230 G HA3 0.699 4.659 3.960 0.000 0.000 0.296 230 G C -3.239 171.902 174.900 0.401 0.000 1.383 230 G CA -1.562 43.867 45.100 0.550 0.000 0.788 230 G HN 0.610 nan 8.290 nan 0.000 0.500 231 P HA 0.207 nan 4.420 nan 0.000 0.250 231 P C 0.908 178.335 177.300 0.211 0.000 1.161 231 P CA 1.871 65.100 63.100 0.215 0.000 0.863 231 P CB 0.293 32.102 31.700 0.181 0.000 0.827 232 G N 1.429 110.333 108.800 0.174 0.000 2.225 232 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 232 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 232 G C -0.455 174.582 174.900 0.228 0.000 1.024 232 G CA -0.123 45.066 45.100 0.149 0.000 0.784 232 G HN 0.545 nan 8.290 nan 0.000 0.507 233 W N 0.366 121.684 121.300 0.029 0.000 3.032 233 W HA 0.648 5.308 4.660 0.000 0.000 0.335 233 W C -0.663 175.872 176.519 0.026 0.000 1.154 233 W CA -0.622 56.733 57.345 0.017 0.000 1.204 233 W CB 1.289 30.758 29.460 0.014 0.000 1.416 233 W HN 0.487 nan 8.180 nan 0.000 0.521 234 E N 3.726 123.427 120.200 -0.832 0.000 2.354 234 E HA 0.752 5.102 4.350 0.000 0.000 0.283 234 E C -1.791 174.222 176.600 -0.979 0.000 0.938 234 E CA -1.040 54.792 56.400 -0.947 0.000 0.777 234 E CB 1.442 30.884 29.700 -0.429 0.000 1.222 234 E HN 0.711 nan 8.360 nan 0.000 0.423 235 A N 2.666 124.937 122.820 -0.915 0.000 2.606 235 A HA 0.727 5.047 4.320 0.000 0.000 0.293 235 A C -1.210 176.291 177.584 -0.138 0.000 1.082 235 A CA -0.977 50.799 52.037 -0.435 0.000 0.685 235 A CB 1.670 20.448 19.000 -0.370 0.000 1.284 235 A HN 0.579 nan 8.150 nan 0.000 0.408 236 R N 0.242 120.739 120.500 -0.005 0.000 2.368 236 R HA 0.520 4.860 4.340 0.000 0.000 0.302 236 R C 0.391 176.750 176.300 0.098 0.000 1.002 236 R CA -0.211 55.947 56.100 0.096 0.000 0.929 236 R CB 1.737 32.076 30.300 0.065 0.000 1.073 236 R HN 0.859 nan 8.270 nan 0.000 0.464 237 G N 1.327 110.235 108.800 0.181 0.000 2.349 237 G HA2 0.136 4.096 3.960 0.000 0.000 0.281 237 G HA3 0.136 4.096 3.960 0.000 0.000 0.281 237 G C -0.112 174.945 174.900 0.261 0.000 1.182 237 G CA -0.477 44.750 45.100 0.212 0.000 0.899 237 G HN 0.586 nan 8.290 nan 0.000 0.455 238 S N 1.205 117.050 115.700 0.240 0.000 2.548 238 S HA 0.715 5.185 4.470 0.000 0.000 0.277 238 S C -0.409 174.401 174.600 0.349 0.000 1.315 238 S CA -0.475 57.830 58.200 0.175 0.000 1.050 238 S CB 0.581 63.840 63.200 0.098 0.000 0.918 238 S HN 1.022 nan 8.310 nan 0.000 0.497 239 F N -1.832 118.174 119.950 0.094 0.000 2.719 239 F HA 0.729 5.256 4.527 0.000 0.000 0.309 239 F C -0.726 175.104 175.800 0.050 0.000 1.138 239 F CA -1.162 56.893 58.000 0.092 0.000 0.943 239 F CB 0.689 39.769 39.000 0.133 0.000 1.304 239 F HN 0.419 nan 8.300 nan 0.000 0.445 240 S N 1.048 116.873 115.700 0.208 0.000 2.610 240 S HA 0.225 4.695 4.470 0.000 0.000 0.273 240 S C 0.668 175.402 174.600 0.224 0.000 1.274 240 S CA -0.625 57.631 58.200 0.093 0.000 1.023 240 S CB 1.559 64.816 63.200 0.095 0.000 0.962 240 S HN 0.787 nan 8.310 nan 0.000 0.523 241 Q N 1.080 120.944 119.800 0.107 0.000 2.224 241 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 241 Q C 1.987 178.088 176.000 0.169 0.000 0.970 241 Q CA 1.101 57.006 55.803 0.170 0.000 0.865 241 Q CB -0.269 28.516 28.738 0.079 0.000 0.922 241 Q HN 0.804 nan 8.270 nan 0.000 0.445 242 A N 1.179 124.074 122.820 0.126 0.000 2.168 242 A HA -0.133 4.187 4.320 0.000 0.000 0.215 242 A C 1.190 178.839 177.584 0.108 0.000 1.152 242 A CA 0.993 53.091 52.037 0.100 0.000 0.716 242 A CB 0.018 19.063 19.000 0.075 0.000 0.794 242 A HN 0.162 nan 8.150 nan 0.000 0.465 243 D N -0.477 120.015 120.400 0.153 0.000 2.349 243 D HA 0.081 4.721 4.640 0.000 0.000 0.215 243 D C 0.047 176.368 176.300 0.034 0.000 1.016 243 D CA 0.336 54.393 54.000 0.095 0.000 0.870 243 D CB 0.232 41.116 40.800 0.140 0.000 0.917 243 D HN 0.146 nan 8.370 nan 0.000 0.524 244 V N 2.009 121.972 119.914 0.081 0.000 2.387 244 V HA -0.023 4.097 4.120 0.000 0.000 0.260 244 V C 0.025 176.154 176.094 0.059 0.000 1.054 244 V CA -0.384 61.928 62.300 0.021 0.000 0.967 244 V CB 0.206 32.066 31.823 0.063 0.000 1.036 244 V HN 0.115 nan 8.190 nan 0.000 0.481 245 H N 7.107 126.144 119.070 -0.055 0.000 2.782 245 H HA 0.319 4.875 4.556 0.000 0.000 0.285 245 H C 0.913 176.228 175.328 -0.022 0.000 1.093 245 H CA -0.393 55.635 56.048 -0.033 0.000 1.410 245 H CB 0.025 29.762 29.762 -0.042 0.000 1.439 245 H HN 0.524 nan 8.280 nan 0.000 0.469 246 R N 3.991 124.264 120.500 -0.379 0.000 3.502 246 R HA -0.321 4.019 4.340 0.000 0.000 0.266 246 R C 0.195 176.389 176.300 -0.176 0.000 1.077 246 R CA 1.081 56.981 56.100 -0.334 0.000 0.718 246 R CB -2.513 27.476 30.300 -0.518 0.000 1.120 246 R HN 1.106 nan 8.270 nan 0.000 0.457 247 Q N -3.601 116.137 119.800 -0.104 0.000 2.426 247 Q HA -0.244 4.096 4.340 0.000 0.000 0.254 247 Q C 0.368 176.331 176.000 -0.061 0.000 1.017 247 Q CA 1.511 57.274 55.803 -0.066 0.000 1.083 247 Q CB -1.967 26.734 28.738 -0.062 0.000 1.552 247 Q HN 0.296 nan 8.270 nan 0.000 0.532 248 V N -1.602 118.276 119.914 -0.060 0.000 3.382 248 V HA 0.643 4.763 4.120 0.000 0.000 0.296 248 V C 0.098 176.197 176.094 0.008 0.000 1.529 248 V CA 0.585 62.867 62.300 -0.030 0.000 1.048 248 V CB 1.337 33.137 31.823 -0.037 0.000 0.878 248 V HN 0.591 nan 8.190 nan 0.000 0.442 249 A N 0.301 123.131 122.820 0.016 0.000 2.589 249 A HA 0.828 5.148 4.320 0.000 0.000 0.296 249 A C -1.456 176.097 177.584 -0.051 0.000 1.062 249 A CA -0.357 51.693 52.037 0.021 0.000 0.686 249 A CB 1.637 20.697 19.000 0.099 0.000 1.282 249 A HN 0.143 nan 8.150 nan 0.000 0.404 250 I N 1.313 121.816 120.570 -0.112 0.000 2.582 250 I HA 0.497 4.667 4.170 0.000 0.000 0.292 250 I C -0.989 174.998 176.117 -0.217 0.000 1.066 250 I CA -1.066 60.098 61.300 -0.225 0.000 1.053 250 I CB 2.292 40.075 38.000 -0.361 0.000 1.241 250 I HN 0.332 nan 8.210 nan 0.000 0.421 251 V N 6.634 126.376 119.914 -0.286 0.000 2.378 251 V HA 0.519 4.639 4.120 0.000 0.000 0.288 251 V C -0.563 175.488 176.094 -0.071 0.000 1.016 251 V CA -0.440 61.629 62.300 -0.384 0.000 0.840 251 V CB 1.155 32.608 31.823 -0.617 0.000 0.994 251 V HN 0.604 nan 8.190 nan 0.000 0.431 252 F N 3.331 123.218 119.950 -0.106 0.000 2.706 252 F HA 0.848 5.375 4.527 0.000 0.000 0.328 252 F C -0.477 175.376 175.800 0.088 0.000 1.123 252 F CA -1.518 56.520 58.000 0.062 0.000 0.978 252 F CB 1.601 40.663 39.000 0.104 0.000 1.404 252 F HN 0.183 nan 8.300 nan 0.000 0.497 253 R N 0.368 121.055 120.500 0.312 0.000 2.711 253 R HA 0.516 4.856 4.340 0.000 0.000 0.284 253 R C -0.837 175.632 176.300 0.281 0.000 0.968 253 R CA -0.842 55.345 56.100 0.144 0.000 0.924 253 R CB 2.114 32.488 30.300 0.124 0.000 1.162 253 R HN 0.916 nan 8.270 nan 0.000 0.465 254 T N 0.455 115.075 114.554 0.109 0.000 2.919 254 T HA 0.252 4.602 4.350 0.000 0.000 0.302 254 T C -1.952 172.730 174.700 -0.030 0.000 1.031 254 T CA -1.342 60.745 62.100 -0.022 0.000 1.127 254 T CB 0.998 69.805 68.868 -0.102 0.000 0.952 254 T HN 0.322 nan 8.240 nan 0.000 0.540 255 P HA 0.359 nan 4.420 nan 0.000 0.276 255 P C -2.861 174.499 177.300 0.101 0.000 1.244 255 P CA -2.041 61.051 63.100 -0.013 0.000 0.801 255 P CB -0.179 31.487 31.700 -0.057 0.000 1.006 256 P HA 0.117 nan 4.420 nan 0.000 0.276 256 P C -0.240 177.019 177.300 -0.068 0.000 1.230 256 P CA 0.123 63.234 63.100 0.019 0.000 0.776 256 P CB 0.014 31.723 31.700 0.014 0.000 0.888 257 Y N 3.373 123.258 120.300 -0.691 0.000 2.335 257 Y HA 0.197 4.747 4.550 0.000 0.000 0.348 257 Y C 1.709 177.104 175.900 -0.840 0.000 1.280 257 Y CA -0.169 57.178 58.100 -1.256 0.000 1.504 257 Y CB 0.209 37.703 38.460 -1.610 0.000 1.366 257 Y HN 0.526 nan 8.280 nan 0.000 0.621 258 A N 1.417 122.931 122.820 -2.176 0.000 1.933 258 A HA -0.119 4.201 4.320 0.000 0.000 0.218 258 A C 0.605 177.677 177.584 -0.855 0.000 1.175 258 A CA 1.789 53.026 52.037 -1.334 0.000 0.628 258 A CB -0.531 17.651 19.000 -1.363 0.000 0.814 258 A HN 0.693 nan 8.150 nan 0.000 0.444 259 D N -1.668 118.165 120.400 -0.945 0.000 2.381 259 D HA 0.394 5.035 4.640 0.000 0.000 0.235 259 D C -2.396 173.818 176.300 -0.142 0.000 1.068 259 D CA -1.926 51.863 54.000 -0.351 0.000 0.832 259 D CB 1.740 42.427 40.800 -0.188 0.000 1.101 259 D HN -0.041 nan 8.370 nan 0.000 0.515 260 P HA 0.085 nan 4.420 nan 0.000 0.231 260 P C 0.296 177.588 177.300 -0.012 0.000 1.168 260 P CA 0.323 63.391 63.100 -0.053 0.000 0.779 260 P CB 0.487 32.156 31.700 -0.051 0.000 0.844 261 S N -0.404 115.286 115.700 -0.017 0.000 2.506 261 S HA 0.205 4.675 4.470 0.000 0.000 0.245 261 S C 0.269 174.872 174.600 0.006 0.000 1.088 261 S CA -0.420 57.777 58.200 -0.004 0.000 1.099 261 S CB -0.704 62.485 63.200 -0.018 0.000 0.805 261 S HN -0.025 nan 8.310 nan 0.000 0.461 262 L N 2.431 123.670 121.223 0.025 0.000 2.573 262 L HA -0.009 4.331 4.340 0.000 0.000 0.290 262 L C 1.354 178.235 176.870 0.018 0.000 1.247 262 L CA 1.216 56.077 54.840 0.035 0.000 0.876 262 L CB 0.427 42.513 42.059 0.045 0.000 1.123 262 L HN 0.255 nan 8.230 nan 0.000 0.505 263 Q N 2.735 122.542 119.800 0.012 0.000 2.322 263 Q HA 0.451 4.791 4.340 0.000 0.000 0.250 263 Q C -0.233 175.767 176.000 0.000 0.000 0.853 263 Q CA 0.639 56.443 55.803 0.002 0.000 0.951 263 Q CB 0.871 29.607 28.738 -0.003 0.000 1.114 263 Q HN 0.707 nan 8.270 nan 0.000 0.523 264 A N 1.273 124.093 122.820 0.001 0.000 2.556 264 A HA 0.692 5.012 4.320 0.000 0.000 0.294 264 A C -2.728 174.848 177.584 -0.014 0.000 1.091 264 A CA -1.445 50.588 52.037 -0.007 0.000 0.704 264 A CB 0.956 19.953 19.000 -0.006 0.000 1.300 264 A HN -0.166 nan 8.150 nan 0.000 0.406 265 P HA 0.308 nan 4.420 nan 0.000 0.267 265 P C -0.934 176.337 177.300 -0.049 0.000 1.201 265 P CA 0.077 63.149 63.100 -0.048 0.000 0.775 265 P CB 0.544 32.208 31.700 -0.060 0.000 0.854 266 V N 3.003 122.870 119.914 -0.078 0.000 2.577 266 V HA 0.363 4.483 4.120 0.000 0.000 0.303 266 V C 0.121 176.175 176.094 -0.067 0.000 1.042 266 V CA -0.705 61.546 62.300 -0.082 0.000 0.872 266 V CB 1.765 33.471 31.823 -0.196 0.000 0.998 266 V HN 0.433 nan 8.190 nan 0.000 0.423 267 R N 3.610 124.101 120.500 -0.016 0.000 2.265 267 R HA 0.714 5.054 4.340 0.000 0.000 0.314 267 R C -0.651 175.704 176.300 0.092 0.000 1.053 267 R CA -0.196 55.911 56.100 0.012 0.000 0.931 267 R CB 1.380 31.686 30.300 0.011 0.000 1.024 267 R HN 0.713 nan 8.270 nan 0.000 0.457 268 V N 0.154 120.166 119.914 0.164 0.000 3.102 268 V HA 0.645 4.765 4.120 0.000 0.000 0.312 268 V C -0.558 175.669 176.094 0.222 0.000 1.135 268 V CA -0.875 61.598 62.300 0.288 0.000 1.022 268 V CB 2.210 34.373 31.823 0.566 0.000 1.056 268 V HN 0.711 nan 8.190 nan 0.000 0.436 269 S N 2.585 118.385 115.700 0.166 0.000 2.651 269 S HA 0.782 5.252 4.470 0.000 0.000 0.291 269 S C -0.480 174.036 174.600 -0.140 0.000 1.141 269 S CA -0.608 57.609 58.200 0.028 0.000 1.027 269 S CB 1.280 64.483 63.200 0.006 0.000 1.043 269 S HN 1.039 nan 8.310 nan 0.000 0.530 270 M N 3.202 122.651 119.600 -0.251 0.000 2.267 270 M HA 0.421 4.902 4.480 0.000 0.000 0.289 270 M C -1.997 174.125 176.300 -0.297 0.000 1.043 270 M CA -0.351 54.615 55.300 -0.557 0.000 0.928 270 M CB 1.455 33.613 32.600 -0.737 0.000 1.613 270 M HN 0.840 nan 8.290 nan 0.000 0.450 271 Q N 3.332 122.986 119.800 -0.244 0.000 2.435 271 Q HA 0.496 4.836 4.340 0.000 0.000 0.282 271 Q C -1.828 174.129 176.000 -0.072 0.000 1.020 271 Q CA -1.222 54.520 55.803 -0.102 0.000 0.820 271 Q CB 1.992 30.721 28.738 -0.014 0.000 1.436 271 Q HN 0.577 nan 8.270 nan 0.000 0.395 272 L N 1.891 123.070 121.223 -0.072 0.000 2.410 272 L HA 0.387 4.727 4.340 0.000 0.000 0.273 272 L C 0.027 176.866 176.870 -0.051 0.000 1.152 272 L CA 0.773 55.571 54.840 -0.070 0.000 0.855 272 L CB 0.495 42.512 42.059 -0.069 0.000 1.129 272 L HN 0.713 nan 8.230 nan 0.000 0.463 273 R N 3.271 123.735 120.500 -0.060 0.000 2.513 273 R HA 0.434 4.774 4.340 0.000 0.000 0.301 273 R C -0.651 175.591 176.300 -0.097 0.000 0.968 273 R CA -0.792 55.240 56.100 -0.114 0.000 0.872 273 R CB 1.072 31.230 30.300 -0.237 0.000 1.177 273 R HN 0.612 nan 8.270 nan 0.000 0.444 274 R N 6.056 126.497 120.500 -0.098 0.000 2.230 274 R HA 0.275 4.615 4.340 0.000 0.000 0.337 274 R C -2.011 174.233 176.300 -0.094 0.000 1.063 274 R CA -1.885 54.167 56.100 -0.080 0.000 0.935 274 R CB 1.034 31.288 30.300 -0.077 0.000 1.121 274 R HN 0.444 nan 8.270 nan 0.000 0.486 275 P HA -0.253 nan 4.420 nan 0.000 0.216 275 P C 1.133 178.387 177.300 -0.076 0.000 1.153 275 P CA 1.752 64.797 63.100 -0.091 0.000 0.858 275 P CB 0.229 31.885 31.700 -0.074 0.000 0.789 276 S N -0.075 115.587 115.700 -0.062 0.000 2.374 276 S HA -0.206 4.264 4.470 0.000 0.000 0.227 276 S C 1.464 176.028 174.600 -0.060 0.000 1.037 276 S CA 1.879 60.047 58.200 -0.053 0.000 1.024 276 S CB -1.201 61.970 63.200 -0.049 0.000 0.861 276 S HN 0.267 nan 8.310 nan 0.000 0.456 277 D N -0.241 120.117 120.400 -0.071 0.000 2.513 277 D HA 0.182 4.822 4.640 0.000 0.000 0.222 277 D C 0.600 176.854 176.300 -0.076 0.000 1.210 277 D CA -0.344 53.614 54.000 -0.069 0.000 0.825 277 D CB -0.519 40.239 40.800 -0.071 0.000 1.037 277 D HN 0.454 nan 8.370 nan 0.000 0.506 278 R N -0.052 120.392 120.500 -0.093 0.000 4.016 278 R HA -0.176 4.164 4.340 0.000 0.000 0.385 278 R C -0.438 175.792 176.300 -0.117 0.000 1.158 278 R CA 1.152 57.182 56.100 -0.117 0.000 1.117 278 R CB -1.944 28.295 30.300 -0.103 0.000 1.635 278 R HN 0.464 nan 8.270 nan 0.000 0.560 279 E N 0.979 121.122 120.200 -0.096 0.000 2.392 279 E HA 0.384 4.734 4.350 0.000 0.000 0.259 279 E C 0.200 176.748 176.600 -0.086 0.000 1.108 279 E CA 0.069 56.420 56.400 -0.082 0.000 0.916 279 E CB 0.661 30.320 29.700 -0.068 0.000 0.989 279 E HN 0.117 nan 8.360 nan 0.000 0.432 280 L N 0.573 121.758 121.223 -0.063 0.000 2.350 280 L HA 0.316 4.656 4.340 0.000 0.000 0.260 280 L C 0.086 176.936 176.870 -0.033 0.000 1.015 280 L CA -0.881 53.930 54.840 -0.048 0.000 0.821 280 L CB 2.067 44.113 42.059 -0.022 0.000 1.370 280 L HN 0.579 nan 8.230 nan 0.000 0.416 281 S N -0.688 114.994 115.700 -0.030 0.000 2.669 281 S HA 0.419 4.889 4.470 0.000 0.000 0.270 281 S C -0.220 174.370 174.600 -0.017 0.000 1.225 281 S CA -0.880 57.303 58.200 -0.027 0.000 0.991 281 S CB 1.053 64.232 63.200 -0.034 0.000 0.987 281 S HN 0.576 nan 8.310 nan 0.000 0.552 282 E N 2.094 122.285 120.200 -0.015 0.000 2.404 282 E HA 0.216 4.566 4.350 0.000 0.000 0.261 282 E C -2.009 174.583 176.600 -0.013 0.000 1.074 282 E CA -1.466 54.928 56.400 -0.009 0.000 0.917 282 E CB 0.089 29.785 29.700 -0.007 0.000 0.965 282 E HN 0.534 nan 8.360 nan 0.000 0.433 283 P HA 0.090 nan 4.420 nan 0.000 0.276 283 P C -0.777 176.512 177.300 -0.018 0.000 1.244 283 P CA -0.111 62.976 63.100 -0.022 0.000 0.801 283 P CB 0.810 32.503 31.700 -0.011 0.000 1.006 284 M N 1.514 121.095 119.600 -0.030 0.000 2.253 284 M HA 0.257 4.737 4.480 0.000 0.000 0.314 284 M C -0.338 175.972 176.300 0.015 0.000 1.019 284 M CA -0.780 54.518 55.300 -0.003 0.000 0.932 284 M CB 1.745 34.346 32.600 0.001 0.000 1.606 284 M HN 0.301 nan 8.290 nan 0.000 0.430 285 E N 2.345 122.567 120.200 0.036 0.000 2.398 285 E HA 0.418 4.768 4.350 0.000 0.000 0.263 285 E C -1.228 175.448 176.600 0.126 0.000 1.046 285 E CA 0.242 56.676 56.400 0.057 0.000 0.908 285 E CB 0.651 30.365 29.700 0.023 0.000 0.963 285 E HN 0.401 nan 8.360 nan 0.000 0.431 286 F N 0.432 120.359 119.950 -0.038 0.000 2.596 286 F HA 0.274 4.801 4.527 0.000 0.000 0.311 286 F C -1.289 174.451 175.800 -0.100 0.000 1.116 286 F CA -0.522 57.445 58.000 -0.054 0.000 0.957 286 F CB 1.710 40.706 39.000 -0.006 0.000 1.250 286 F HN 0.275 nan 8.300 nan 0.000 0.444 287 Q N 4.952 124.274 119.800 -0.797 0.000 2.341 287 Q HA 0.295 4.636 4.340 0.000 0.000 0.268 287 Q C -1.622 173.992 176.000 -0.643 0.000 1.013 287 Q CA -0.901 54.591 55.803 -0.520 0.000 0.798 287 Q CB 2.070 30.598 28.738 -0.350 0.000 1.253 287 Q HN 0.575 nan 8.270 nan 0.000 0.457 288 Y N 2.103 122.265 120.300 -0.231 0.000 2.359 288 Y HA 0.261 4.811 4.550 0.000 0.000 0.330 288 Y C 0.085 175.882 175.900 -0.173 0.000 1.143 288 Y CA 0.057 58.060 58.100 -0.161 0.000 1.318 288 Y CB 0.618 38.882 38.460 -0.327 0.000 1.234 288 Y HN 0.406 nan 8.280 nan 0.000 0.522 289 L N 5.914 127.180 121.223 0.071 0.000 2.333 289 L HA 0.529 4.869 4.340 0.000 0.000 0.269 289 L C -2.345 174.557 176.870 0.053 0.000 1.010 289 L CA -2.496 52.355 54.840 0.018 0.000 0.818 289 L CB 2.055 44.104 42.059 -0.017 0.000 1.306 289 L HN 0.406 nan 8.230 nan 0.000 0.430 290 P HA -0.015 nan 4.420 nan 0.000 0.268 290 P C -1.128 176.208 177.300 0.060 0.000 1.205 290 P CA -0.113 63.013 63.100 0.043 0.000 0.771 290 P CB 0.893 32.609 31.700 0.027 0.000 0.858 291 D N 1.900 122.346 120.400 0.077 0.000 2.350 291 D HA 0.289 4.929 4.640 0.000 0.000 0.249 291 D C -0.274 176.104 176.300 0.130 0.000 1.119 291 D CA 0.454 54.507 54.000 0.088 0.000 0.886 291 D CB 0.290 41.141 40.800 0.085 0.000 1.195 291 D HN 0.331 nan 8.370 nan 0.000 0.437 292 T N 0.358 114.960 114.554 0.080 0.000 3.170 292 T HA 0.473 4.823 4.350 0.000 0.000 0.315 292 T C -0.690 173.983 174.700 -0.045 0.000 0.967 292 T CA -1.092 61.061 62.100 0.087 0.000 1.024 292 T CB 1.005 69.926 68.868 0.090 0.000 1.018 292 T HN 0.275 nan 8.240 nan 0.000 0.449 293 D N 1.831 122.099 120.400 -0.221 0.000 2.506 293 D HA 0.375 5.015 4.640 0.000 0.000 0.272 293 D C 0.585 176.803 176.300 -0.136 0.000 1.214 293 D CA -0.747 53.132 54.000 -0.203 0.000 1.067 293 D CB 0.369 40.985 40.800 -0.306 0.000 1.117 293 D HN 0.231 nan 8.370 nan 0.000 0.578 294 D N -1.159 119.182 120.400 -0.098 0.000 2.178 294 D HA -0.073 4.567 4.640 0.000 0.000 0.202 294 D C 1.988 178.264 176.300 -0.040 0.000 0.974 294 D CA 0.886 54.855 54.000 -0.052 0.000 0.841 294 D CB 0.007 40.782 40.800 -0.042 0.000 0.953 294 D HN 0.330 nan 8.370 nan 0.000 0.478 295 R N -0.119 120.338 120.500 -0.072 0.000 2.082 295 R HA -0.103 4.237 4.340 0.000 0.000 0.234 295 R C 2.267 178.619 176.300 0.087 0.000 1.136 295 R CA 1.229 57.322 56.100 -0.011 0.000 0.935 295 R CB -0.758 29.527 30.300 -0.025 0.000 0.842 295 R HN 0.480 nan 8.270 nan 0.000 0.430 296 H N -0.311 118.758 119.070 -0.001 0.000 2.289 296 H HA -0.145 4.411 4.556 0.000 0.000 0.296 296 H C 2.445 177.772 175.328 -0.001 0.000 1.091 296 H CA 1.165 57.212 56.048 -0.000 0.000 1.274 296 H CB -0.044 29.718 29.762 -0.000 0.000 1.364 296 H HN 0.010 nan 8.280 nan 0.000 0.490 297 R N 0.968 121.542 120.500 0.123 0.000 2.096 297 R HA -0.155 4.185 4.340 0.000 0.000 0.240 297 R C 2.198 178.522 176.300 0.040 0.000 1.139 297 R CA 1.341 57.477 56.100 0.059 0.000 0.952 297 R CB -0.699 29.616 30.300 0.025 0.000 0.854 297 R HN 0.272 nan 8.270 nan 0.000 0.436 298 I N 0.533 121.122 120.570 0.033 0.000 2.286 298 I HA -0.176 3.994 4.170 0.000 0.000 0.248 298 I C 1.983 178.117 176.117 0.028 0.000 1.115 298 I CA 1.514 62.824 61.300 0.017 0.000 1.392 298 I CB -0.322 37.681 38.000 0.005 0.000 1.065 298 I HN 0.255 nan 8.210 nan 0.000 0.418 299 E N 0.774 121.004 120.200 0.050 0.000 2.072 299 E HA -0.209 4.141 4.350 0.000 0.000 0.191 299 E C 2.033 178.657 176.600 0.040 0.000 0.985 299 E CA 1.519 57.949 56.400 0.050 0.000 0.801 299 E CB -0.211 29.524 29.700 0.059 0.000 0.750 299 E HN 0.543 nan 8.360 nan 0.000 0.452 300 E N 0.148 120.370 120.200 0.037 0.000 2.153 300 E HA -0.190 4.160 4.350 0.000 0.000 0.194 300 E C 1.888 178.503 176.600 0.025 0.000 0.988 300 E CA 1.017 57.431 56.400 0.023 0.000 0.811 300 E CB -0.087 29.627 29.700 0.024 0.000 0.746 300 E HN 0.164 nan 8.360 nan 0.000 0.466 301 K N 1.213 121.629 120.400 0.026 0.000 2.228 301 K HA -0.093 4.227 4.320 0.000 0.000 0.202 301 K C 2.164 178.784 176.600 0.033 0.000 1.051 301 K CA 0.426 56.726 56.287 0.021 0.000 0.960 301 K CB 0.172 32.675 32.500 0.005 0.000 0.743 301 K HN -0.077 nan 8.250 nan 0.000 0.458 302 R N 1.654 122.181 120.500 0.046 0.000 2.064 302 R HA -0.123 4.217 4.340 0.000 0.000 0.228 302 R C 2.116 178.518 176.300 0.171 0.000 1.144 302 R CA 2.128 58.278 56.100 0.084 0.000 0.932 302 R CB -0.196 30.158 30.300 0.090 0.000 0.833 302 R HN 0.151 nan 8.270 nan 0.000 0.429 303 K N 0.996 121.476 120.400 0.134 0.000 2.360 303 K HA -0.173 4.148 4.320 0.000 0.000 0.201 303 K C 1.386 178.022 176.600 0.060 0.000 1.046 303 K CA 1.662 57.994 56.287 0.076 0.000 0.940 303 K CB -0.250 32.219 32.500 -0.052 0.000 0.748 303 K HN 0.326 nan 8.250 nan 0.000 0.465 304 R N 1.181 121.722 120.500 0.068 0.000 2.480 304 R HA 0.096 4.436 4.340 0.000 0.000 0.277 304 R C 0.062 176.414 176.300 0.087 0.000 1.008 304 R CA 0.482 56.615 56.100 0.055 0.000 1.090 304 R CB 0.074 30.393 30.300 0.032 0.000 1.234 304 R HN 0.248 nan 8.270 nan 0.000 0.549 305 T N -5.699 108.942 114.554 0.145 0.000 3.326 305 T HA 0.066 4.416 4.350 0.000 0.000 0.302 305 T C 0.667 175.516 174.700 0.248 0.000 0.908 305 T CA -0.457 61.738 62.100 0.158 0.000 0.933 305 T CB -0.539 68.387 68.868 0.097 0.000 1.194 305 T HN 0.094 nan 8.240 nan 0.000 0.585 306 Y N 3.276 123.628 120.300 0.086 0.000 1.993 306 Y HA -0.184 4.367 4.550 0.000 0.000 0.267 306 Y C 2.507 178.470 175.900 0.104 0.000 1.155 306 Y CA 2.383 60.544 58.100 0.100 0.000 1.105 306 Y CB -0.152 38.344 38.460 0.060 0.000 0.960 306 Y HN 0.178 nan 8.280 nan 0.000 0.486 307 E N -0.981 119.377 120.200 0.264 0.000 2.072 307 E HA -0.146 4.205 4.350 0.000 0.000 0.191 307 E C 2.190 178.854 176.600 0.108 0.000 0.985 307 E CA 1.717 58.202 56.400 0.142 0.000 0.801 307 E CB -1.028 28.740 29.700 0.113 0.000 0.750 307 E HN 0.469 nan 8.360 nan 0.000 0.452 308 T N 1.266 115.899 114.554 0.133 0.000 2.721 308 T HA -0.186 4.164 4.350 0.000 0.000 0.268 308 T C 1.545 176.344 174.700 0.165 0.000 1.038 308 T CA 1.518 63.693 62.100 0.125 0.000 1.145 308 T CB -0.309 68.635 68.868 0.126 0.000 0.858 308 T HN 0.119 nan 8.240 nan 0.000 0.459 309 F N 1.500 121.461 119.950 0.018 0.000 2.317 309 F HA 0.295 4.822 4.527 0.000 0.000 0.290 309 F C 2.203 177.991 175.800 -0.020 0.000 1.075 309 F CA 0.529 58.527 58.000 -0.004 0.000 1.380 309 F CB -0.267 38.719 39.000 -0.023 0.000 1.093 309 F HN -0.112 nan 8.300 nan 0.000 0.524 310 K N -0.372 119.950 120.400 -0.129 0.000 2.113 310 K HA -0.218 4.102 4.320 0.000 0.000 0.208 310 K C 2.282 178.764 176.600 -0.198 0.000 1.047 310 K CA 1.711 57.866 56.287 -0.220 0.000 0.928 310 K CB -0.487 31.959 32.500 -0.090 0.000 0.716 310 K HN 0.307 nan 8.250 nan 0.000 0.446 311 S N 0.133 115.769 115.700 -0.106 0.000 2.436 311 S HA 0.015 4.485 4.470 0.000 0.000 0.228 311 S C 1.839 176.378 174.600 -0.100 0.000 1.014 311 S CA 0.437 58.594 58.200 -0.073 0.000 0.950 311 S CB -0.108 63.083 63.200 -0.015 0.000 0.784 311 S HN 0.359 nan 8.310 nan 0.000 0.504 312 I N 0.953 121.437 120.570 -0.144 0.000 2.333 312 I HA -0.119 4.051 4.170 0.000 0.000 0.246 312 I C 2.479 178.461 176.117 -0.225 0.000 1.106 312 I CA 1.012 62.239 61.300 -0.122 0.000 1.411 312 I CB -0.343 37.657 38.000 -0.001 0.000 1.082 312 I HN 0.327 nan 8.210 nan 0.000 0.420 313 M N 0.394 119.707 119.600 -0.478 0.000 2.144 313 M HA -0.274 4.206 4.480 0.000 0.000 0.260 313 M C 2.266 178.449 176.300 -0.196 0.000 1.067 313 M CA 1.909 56.963 55.300 -0.411 0.000 1.095 313 M CB -0.321 31.959 32.600 -0.534 0.000 1.365 313 M HN 0.199 nan 8.290 nan 0.000 0.406 314 K N 0.330 120.632 120.400 -0.163 0.000 2.107 314 K HA -0.054 4.266 4.320 0.000 0.000 0.211 314 K C 1.908 178.469 176.600 -0.065 0.000 1.024 314 K CA 0.425 56.655 56.287 -0.095 0.000 0.953 314 K CB -0.107 32.345 32.500 -0.081 0.000 0.831 314 K HN -0.112 nan 8.250 nan 0.000 0.454 315 K N 1.309 121.676 120.400 -0.056 0.000 2.589 315 K HA -0.064 4.256 4.320 0.000 0.000 0.195 315 K C -0.458 176.125 176.600 -0.029 0.000 1.040 315 K CA 1.312 57.578 56.287 -0.035 0.000 0.950 315 K CB -0.038 32.447 32.500 -0.025 0.000 0.781 315 K HN 0.376 nan 8.250 nan 0.000 0.486 316 S N -0.106 115.573 115.700 -0.035 0.000 2.640 316 S HA 0.204 4.674 4.470 0.000 0.000 0.163 316 S C -2.511 172.087 174.600 -0.003 0.000 0.936 316 S CA -1.213 56.977 58.200 -0.017 0.000 1.081 316 S CB 0.607 63.809 63.200 0.002 0.000 1.720 316 S HN -0.004 nan 8.310 nan 0.000 0.488 317 P HA 0.219 nan 4.420 nan 0.000 0.271 317 P C -0.305 177.044 177.300 0.082 0.000 1.238 317 P CA -0.260 62.857 63.100 0.030 0.000 0.794 317 P CB 0.422 32.128 31.700 0.009 0.000 0.959 318 F N 0.479 120.430 119.950 0.002 0.000 2.384 318 F HA 0.400 4.927 4.527 0.000 0.000 0.338 318 F C 0.522 176.328 175.800 0.009 0.000 1.103 318 F CA 0.639 58.649 58.000 0.016 0.000 1.157 318 F CB 0.992 40.012 39.000 0.033 0.000 1.167 318 F HN 0.247 nan 8.300 nan 0.000 0.529 319 S N 3.133 118.320 115.700 -0.855 0.000 2.541 319 S HA 0.882 5.352 4.470 0.000 0.000 0.271 319 S C -0.663 173.458 174.600 -0.799 0.000 1.133 319 S CA 0.035 57.922 58.200 -0.521 0.000 0.876 319 S CB 1.390 64.422 63.200 -0.281 0.000 1.105 319 S HN 1.215 nan 8.310 nan 0.000 0.470 320 G N 0.000 108.607 108.800 -0.321 0.000 5.446 320 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 320 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 320 G CA 0.000 44.993 45.100 -0.179 0.000 0.502 320 G HN 0.000 nan 8.290 nan 0.000 0.925