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 2r8a_1_A DATA FIRST_RESID 9 DATA SEQUENCE AGSGLGRAYS GEGAIADDAG NVSRNPALIT MFDRPTFSAG AVYIDPDVNI DATA SEQUENCE SGTSPSGRSL KADNIAPTAW VPNMHFVAPI NDQFGWGASI TSNYGLATEF DATA SEQUENCE NDTYAGGSVG GTTDLETMNL NLSGAYRLNN AWSFGLGFNA VYARAKIERF DATA SEQUENCE AGDLGQLVAG QIMQSPAGQT QQGQALAATA NGIDSNTKTA HLNGNQWGFG DATA SEQUENCE WNAGILYELD KNNRYALTYR SEVKIDFXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLT LNLPEMWEVS GYNRVDPQWA IHYSLAYTSW SXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKDAYRIA LGTTYYYDDN WTFRTGIAFD DSPVPAQNRS DATA SEQUENCE ISIPDQDRFW LSAGTTYAFN KDASVDVGVS YMHGQSVKIN EGPYQFESEG DATA SEQUENCE KAWLFGTNFN YAF 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.612 177.584 0.047 0.000 1.274 9 A CA 0.000 52.101 52.037 0.107 0.000 0.836 9 A CB 0.000 19.071 19.000 0.118 0.000 0.831 10 G N 0.658 109.469 108.800 0.019 0.000 2.936 10 G HA2 -0.105 3.817 3.960 -0.064 0.000 0.237 10 G HA3 -0.105 3.817 3.960 -0.064 0.000 0.237 10 G C 1.588 176.438 174.900 -0.084 0.000 1.403 10 G CA 0.785 45.842 45.100 -0.071 0.000 1.011 10 G HN 1.674 nan 8.290 nan 0.000 0.568 11 S N 1.060 116.697 115.700 -0.104 0.000 2.374 11 S HA 0.022 4.454 4.470 -0.064 0.000 0.227 11 S C 2.634 177.182 174.600 -0.088 0.000 1.037 11 S CA 2.361 60.494 58.200 -0.110 0.000 1.024 11 S CB -1.208 61.915 63.200 -0.129 0.000 0.861 11 S HN 2.122 nan 8.310 nan 0.000 0.456 12 G N 1.977 110.762 108.800 -0.024 0.000 2.507 12 G HA2 -0.210 3.712 3.960 -0.064 0.000 0.221 12 G HA3 -0.210 3.712 3.960 -0.064 0.000 0.221 12 G C 1.335 176.010 174.900 -0.374 0.000 1.119 12 G CA 1.130 46.254 45.100 0.040 0.000 0.751 12 G HN 0.479 nan 8.290 nan 0.000 0.574 13 L N 1.311 122.348 121.223 -0.310 0.000 2.083 13 L HA 0.159 4.461 4.340 -0.064 0.000 0.209 13 L C 2.671 179.390 176.870 -0.250 0.000 1.083 13 L CA 2.205 56.777 54.840 -0.447 0.000 0.752 13 L CB -0.719 41.276 42.059 -0.107 0.000 0.899 13 L HN 0.132 nan 8.230 nan 0.000 0.433 14 G N -0.706 108.012 108.800 -0.138 0.000 2.650 14 G HA2 -0.160 3.762 3.960 -0.064 0.000 0.214 14 G HA3 -0.160 3.762 3.960 -0.064 0.000 0.214 14 G C 1.439 176.337 174.900 -0.004 0.000 1.136 14 G CA 0.443 45.520 45.100 -0.037 0.000 0.789 14 G HN 0.588 nan 8.290 nan 0.000 0.536 15 R N -0.903 119.565 120.500 -0.054 0.000 2.468 15 R HA 0.605 4.906 4.340 -0.064 0.000 0.280 15 R C 1.303 177.598 176.300 -0.007 0.000 0.963 15 R CA 0.656 56.784 56.100 0.047 0.000 1.083 15 R CB -0.115 30.250 30.300 0.109 0.000 1.200 15 R HN 0.352 nan 8.270 nan 0.000 0.541 16 A N 0.683 123.423 122.820 -0.134 0.000 2.945 16 A HA -0.300 3.982 4.320 -0.064 0.000 0.263 16 A C 0.194 177.594 177.584 -0.306 0.000 1.293 16 A CA 1.369 53.302 52.037 -0.174 0.000 0.944 16 A CB -2.510 16.490 19.000 -0.000 0.000 1.093 16 A HN 0.792 nan 8.150 nan 0.000 0.786 17 Y N -1.993 118.272 120.300 -0.058 0.000 3.661 17 Y HA -0.244 4.267 4.550 -0.065 0.000 0.224 17 Y C 0.754 176.608 175.900 -0.077 0.000 1.342 17 Y CA 0.642 58.678 58.100 -0.107 0.000 1.723 17 Y CB -2.216 36.111 38.460 -0.222 0.000 1.546 17 Y HN 1.424 nan 8.280 nan 0.000 0.631 18 S N 0.140 115.917 115.700 0.128 0.000 2.400 18 S HA 0.553 4.985 4.470 -0.064 0.000 0.295 18 S C 1.019 175.725 174.600 0.176 0.000 1.113 18 S CA 0.141 58.434 58.200 0.155 0.000 1.064 18 S CB 1.333 64.641 63.200 0.180 0.000 0.990 18 S HN 1.465 nan 8.310 nan 0.000 0.502 19 G N 2.838 111.692 108.800 0.090 0.000 2.137 19 G HA2 -0.224 3.698 3.960 -0.064 0.000 0.237 19 G HA3 -0.224 3.698 3.960 -0.064 0.000 0.237 19 G C 0.605 175.488 174.900 -0.027 0.000 1.002 19 G CA 0.091 45.198 45.100 0.012 0.000 0.702 19 G HN 0.607 nan 8.290 nan 0.000 0.515 20 E N 0.017 120.214 120.200 -0.004 0.000 2.233 20 E HA -0.130 4.182 4.350 -0.064 0.000 0.199 20 E C 2.298 178.856 176.600 -0.071 0.000 1.004 20 E CA 1.372 57.749 56.400 -0.038 0.000 0.819 20 E CB -0.555 29.129 29.700 -0.027 0.000 0.738 20 E HN 0.834 nan 8.360 nan 0.000 0.478 21 G N -0.984 107.782 108.800 -0.056 0.000 3.440 21 G HA2 0.315 4.237 3.960 -0.064 0.000 0.263 21 G HA3 0.315 4.237 3.960 -0.064 0.000 0.263 21 G C 0.806 175.654 174.900 -0.086 0.000 1.236 21 G CA 0.454 45.521 45.100 -0.056 0.000 0.927 21 G HN 0.256 nan 8.290 nan 0.000 0.530 22 A N -0.496 122.242 122.820 -0.137 0.000 2.680 22 A HA 0.390 4.672 4.320 -0.064 0.000 0.183 22 A C 0.301 177.709 177.584 -0.293 0.000 1.506 22 A CA -0.148 51.778 52.037 -0.186 0.000 1.119 22 A CB 0.436 19.320 19.000 -0.193 0.000 1.424 22 A HN 0.229 nan 8.150 nan 0.000 0.540 23 I N 0.880 121.249 120.570 -0.335 0.000 2.581 23 I HA 0.486 4.618 4.170 -0.064 0.000 0.288 23 I C 0.863 176.734 176.117 -0.411 0.000 1.047 23 I CA 0.533 61.506 61.300 -0.546 0.000 1.374 23 I CB 1.615 39.341 38.000 -0.456 0.000 1.423 23 I HN 0.281 nan 8.210 nan 0.000 0.549 24 A N 4.103 126.636 122.820 -0.478 0.000 2.543 24 A HA 0.235 4.517 4.320 -0.064 0.000 0.279 24 A C 0.490 177.891 177.584 -0.305 0.000 0.917 24 A CA -0.335 51.484 52.037 -0.363 0.000 1.036 24 A CB -0.196 18.492 19.000 -0.520 0.000 1.227 24 A HN 0.631 nan 8.150 nan 0.000 0.503 25 D N 1.343 121.594 120.400 -0.250 0.000 2.347 25 D HA 0.099 4.701 4.640 -0.064 0.000 0.215 25 D C -0.031 176.231 176.300 -0.062 0.000 0.976 25 D CA 1.344 55.252 54.000 -0.154 0.000 0.884 25 D CB 0.249 40.981 40.800 -0.113 0.000 0.915 25 D HN 0.773 nan 8.370 nan 0.000 0.526 26 D N -2.492 117.895 120.400 -0.022 0.000 2.654 26 D HA 0.411 5.013 4.640 -0.064 0.000 0.231 26 D C 0.338 176.612 176.300 -0.044 0.000 1.239 26 D CA -0.870 53.118 54.000 -0.018 0.000 0.790 26 D CB 0.984 41.721 40.800 -0.106 0.000 1.480 26 D HN -0.181 nan 8.370 nan 0.000 0.442 27 A N 1.094 123.773 122.820 -0.235 0.000 2.186 27 A HA 0.094 4.376 4.320 -0.064 0.000 0.219 27 A C 2.023 179.317 177.584 -0.484 0.000 1.159 27 A CA 1.836 53.560 52.037 -0.521 0.000 0.680 27 A CB -1.358 17.270 19.000 -0.619 0.000 0.787 27 A HN 0.739 nan 8.150 nan 0.000 0.467 28 G N 0.582 109.055 108.800 -0.544 0.000 2.469 28 G HA2 -0.353 3.569 3.960 -0.064 0.000 0.219 28 G HA3 -0.353 3.569 3.960 -0.064 0.000 0.219 28 G C 1.303 175.847 174.900 -0.593 0.000 1.150 28 G CA 1.309 45.837 45.100 -0.953 0.000 0.763 28 G HN 0.706 nan 8.290 nan 0.000 0.561 29 N N 0.140 118.669 118.700 -0.285 0.000 2.289 29 N HA -0.053 4.648 4.740 -0.064 0.000 0.184 29 N C 2.032 177.492 175.510 -0.084 0.000 1.016 29 N CA 0.945 53.907 53.050 -0.147 0.000 0.872 29 N CB -0.131 38.290 38.487 -0.110 0.000 0.973 29 N HN 0.221 nan 8.380 nan 0.000 0.433 30 V N 0.730 120.594 119.914 -0.084 0.000 2.469 30 V HA -0.252 3.830 4.120 -0.064 0.000 0.251 30 V C 2.313 178.402 176.094 -0.008 0.000 1.064 30 V CA 1.961 64.237 62.300 -0.040 0.000 1.066 30 V CB -0.948 30.803 31.823 -0.120 0.000 0.667 30 V HN 0.512 nan 8.190 nan 0.000 0.461 31 S N 0.186 115.904 115.700 0.030 0.000 2.481 31 S HA -0.146 4.286 4.470 -0.064 0.000 0.231 31 S C 1.953 176.554 174.600 0.001 0.000 0.996 31 S CA 1.068 59.301 58.200 0.055 0.000 0.942 31 S CB -0.225 63.066 63.200 0.153 0.000 0.768 31 S HN 0.477 nan 8.310 nan 0.000 0.520 32 R N 1.989 122.475 120.500 -0.024 0.000 2.189 32 R HA 0.328 4.630 4.340 -0.064 0.000 0.203 32 R C -0.168 176.110 176.300 -0.037 0.000 1.012 32 R CA 0.673 56.741 56.100 -0.053 0.000 1.015 32 R CB -0.111 30.144 30.300 -0.075 0.000 0.938 32 R HN 0.534 nan 8.270 nan 0.000 0.472 33 N N -0.275 118.414 118.700 -0.018 0.000 2.701 33 N HA 0.155 4.857 4.740 -0.064 0.000 0.258 33 N C -2.351 173.174 175.510 0.025 0.000 1.262 33 N CA -1.692 51.360 53.050 0.004 0.000 0.780 33 N CB 1.615 40.096 38.487 -0.009 0.000 1.380 33 N HN -0.182 nan 8.380 nan 0.000 0.548 34 P HA -0.246 nan 4.420 nan 0.000 0.218 34 P C 1.020 178.372 177.300 0.086 0.000 1.150 34 P CA 1.483 64.633 63.100 0.083 0.000 0.841 34 P CB 0.250 32.028 31.700 0.130 0.000 0.784 35 A N 0.217 123.083 122.820 0.076 0.000 1.972 35 A HA -0.118 4.164 4.320 -0.064 0.000 0.219 35 A C 2.335 179.924 177.584 0.008 0.000 1.169 35 A CA 1.093 53.159 52.037 0.048 0.000 0.635 35 A CB -1.610 17.394 19.000 0.007 0.000 0.810 35 A HN 0.169 nan 8.150 nan 0.000 0.446 36 L N -0.080 121.146 121.223 0.004 0.000 2.651 36 L HA -0.156 4.146 4.340 -0.064 0.000 0.236 36 L C 1.990 178.920 176.870 0.100 0.000 1.173 36 L CA 0.294 55.131 54.840 -0.005 0.000 0.843 36 L CB -0.581 41.477 42.059 -0.001 0.000 0.964 36 L HN 0.447 nan 8.230 nan 0.000 0.454 37 I N 0.028 120.662 120.570 0.108 0.000 2.226 37 I HA -0.247 3.885 4.170 -0.064 0.000 0.245 37 I C 2.213 178.426 176.117 0.159 0.000 1.100 37 I CA 1.811 63.209 61.300 0.163 0.000 1.374 37 I CB -0.497 37.548 38.000 0.075 0.000 1.057 37 I HN 0.403 nan 8.210 nan 0.000 0.413 38 T N -1.674 112.899 114.554 0.031 0.000 3.650 38 T HA -0.049 4.263 4.350 -0.064 0.000 0.254 38 T C 0.909 175.544 174.700 -0.108 0.000 1.130 38 T CA 0.381 62.460 62.100 -0.035 0.000 0.984 38 T CB -0.268 68.549 68.868 -0.085 0.000 1.039 38 T HN 0.145 nan 8.240 nan 0.000 0.586 39 M N 0.286 119.786 119.600 -0.167 0.000 2.306 39 M HA 0.492 4.934 4.480 -0.064 0.000 0.292 39 M C -1.193 174.647 176.300 -0.767 0.000 1.018 39 M CA -0.669 54.346 55.300 -0.475 0.000 1.007 39 M CB 0.490 32.712 32.600 -0.631 0.000 1.510 39 M HN 0.240 nan 8.290 nan 0.000 0.537 40 F N -0.607 119.259 119.950 -0.140 0.000 2.507 40 F HA 0.362 4.851 4.527 -0.063 0.000 0.325 40 F C 0.873 176.601 175.800 -0.121 0.000 1.116 40 F CA -1.008 56.901 58.000 -0.152 0.000 0.930 40 F CB 1.139 40.017 39.000 -0.202 0.000 1.146 40 F HN -0.110 nan 8.300 nan 0.000 0.447 41 D N 0.963 121.381 120.400 0.031 0.000 2.106 41 D HA -0.026 4.575 4.640 -0.064 0.000 0.203 41 D C 0.799 177.110 176.300 0.018 0.000 0.977 41 D CA 1.245 55.248 54.000 0.006 0.000 0.844 41 D CB 0.181 40.966 40.800 -0.025 0.000 1.002 41 D HN 0.407 nan 8.370 nan 0.000 0.461 42 R N 0.871 121.368 120.500 -0.004 0.000 2.711 42 R HA 0.534 4.835 4.340 -0.064 0.000 0.284 42 R C -2.982 173.229 176.300 -0.149 0.000 0.968 42 R CA -2.018 54.062 56.100 -0.034 0.000 0.924 42 R CB 0.298 30.578 30.300 -0.033 0.000 1.162 42 R HN -0.221 nan 8.270 nan 0.000 0.465 43 P HA -0.017 nan 4.420 nan 0.000 0.261 43 P C -0.834 176.003 177.300 -0.771 0.000 1.165 43 P CA 0.587 63.396 63.100 -0.485 0.000 0.759 43 P CB 0.450 32.040 31.700 -0.183 0.000 0.772 44 T N 3.430 117.510 114.554 -0.790 0.000 2.876 44 T HA 0.621 4.933 4.350 -0.064 0.000 0.289 44 T C -1.160 173.310 174.700 -0.383 0.000 1.014 44 T CA -0.239 61.515 62.100 -0.577 0.000 0.986 44 T CB 0.772 69.373 68.868 -0.446 0.000 1.021 44 T HN 0.197 nan 8.240 nan 0.000 0.458 45 F N 1.476 121.291 119.950 -0.226 0.000 2.576 45 F HA 0.744 5.238 4.527 -0.055 0.000 0.313 45 F C -0.555 175.311 175.800 0.110 0.000 1.078 45 F CA -0.364 57.690 58.000 0.090 0.000 0.921 45 F CB 1.949 41.179 39.000 0.384 0.000 1.232 45 F HN 0.520 nan 8.300 nan 0.000 0.459 46 S N 3.541 118.851 115.700 -0.650 0.000 2.536 46 S HA 0.913 5.344 4.470 -0.064 0.000 0.271 46 S C -1.555 172.746 174.600 -0.498 0.000 1.134 46 S CA -0.058 57.928 58.200 -0.356 0.000 0.897 46 S CB 1.330 64.415 63.200 -0.191 0.000 1.094 46 S HN 1.287 nan 8.310 nan 0.000 0.473 47 A N 2.160 124.895 122.820 -0.142 0.000 2.587 47 A HA 1.050 5.332 4.320 -0.064 0.000 0.293 47 A C 0.105 177.772 177.584 0.138 0.000 1.087 47 A CA -0.134 51.891 52.037 -0.020 0.000 0.692 47 A CB 1.173 20.219 19.000 0.077 0.000 1.291 47 A HN 1.870 nan 8.150 nan 0.000 0.407 48 G N -1.388 107.468 108.800 0.094 0.000 2.336 48 G HA2 0.794 4.716 3.960 -0.064 0.000 0.286 48 G HA3 0.794 4.716 3.960 -0.064 0.000 0.286 48 G C -0.800 174.063 174.900 -0.062 0.000 1.269 48 G CA 0.412 45.551 45.100 0.066 0.000 0.873 48 G HN 2.406 nan 8.290 nan 0.000 0.494 49 A N -1.869 120.848 122.820 -0.171 0.000 2.599 49 A HA 0.859 5.141 4.320 -0.064 0.000 0.290 49 A C -1.736 175.683 177.584 -0.274 0.000 1.101 49 A CA -0.339 51.510 52.037 -0.314 0.000 0.674 49 A CB 1.636 20.198 19.000 -0.730 0.000 1.277 49 A HN 1.786 nan 8.150 nan 0.000 0.419 50 V N 1.179 120.952 119.914 -0.235 0.000 2.483 50 V HA 0.414 4.495 4.120 -0.064 0.000 0.297 50 V C -1.365 174.715 176.094 -0.024 0.000 1.027 50 V CA -0.400 61.853 62.300 -0.078 0.000 0.855 50 V CB 1.481 33.304 31.823 0.000 0.000 0.995 50 V HN 0.848 nan 8.190 nan 0.000 0.424 51 Y N 6.625 126.948 120.300 0.038 0.000 2.350 51 Y HA 0.635 5.147 4.550 -0.063 0.000 0.340 51 Y C -0.229 175.805 175.900 0.223 0.000 1.006 51 Y CA -1.099 57.136 58.100 0.225 0.000 1.166 51 Y CB 0.879 39.603 38.460 0.440 0.000 1.168 51 Y HN 0.526 nan 8.280 nan 0.000 0.502 52 I N 6.426 126.832 120.570 -0.273 0.000 2.362 52 I HA 0.237 4.369 4.170 -0.064 0.000 0.289 52 I C -0.954 174.903 176.117 -0.434 0.000 0.994 52 I CA -0.640 60.498 61.300 -0.269 0.000 1.158 52 I CB 1.433 39.369 38.000 -0.107 0.000 1.315 52 I HN 0.513 nan 8.210 nan 0.000 0.451 53 D N 9.052 129.261 120.400 -0.318 0.000 2.469 53 D HA 0.456 5.058 4.640 -0.064 0.000 0.251 53 D C -2.666 173.606 176.300 -0.047 0.000 1.173 53 D CA -1.865 52.017 54.000 -0.197 0.000 0.882 53 D CB 2.053 42.770 40.800 -0.138 0.000 1.129 53 D HN 0.105 nan 8.370 nan 0.000 0.549 54 P HA 0.450 nan 4.420 nan 0.000 0.297 54 P C -0.888 176.393 177.300 -0.032 0.000 1.307 54 P CA -0.494 62.565 63.100 -0.069 0.000 0.773 54 P CB 0.873 32.513 31.700 -0.099 0.000 1.265 55 D N -0.812 119.556 120.400 -0.052 0.000 3.118 55 D HA 0.189 4.791 4.640 -0.064 0.000 0.259 55 D C -1.445 174.817 176.300 -0.064 0.000 1.292 55 D CA -0.022 53.958 54.000 -0.033 0.000 0.784 55 D CB -0.099 40.713 40.800 0.020 0.000 1.413 55 D HN -0.148 nan 8.370 nan 0.000 0.583 56 V N 1.865 121.720 119.914 -0.100 0.000 2.546 56 V HA 0.499 4.581 4.120 -0.064 0.000 0.284 56 V C 0.181 176.200 176.094 -0.124 0.000 1.050 56 V CA -0.379 61.850 62.300 -0.118 0.000 0.981 56 V CB 1.452 33.182 31.823 -0.154 0.000 0.990 56 V HN 0.299 nan 8.190 nan 0.000 0.474 57 N N 4.337 122.984 118.700 -0.088 0.000 2.533 57 N HA 0.474 5.176 4.740 -0.064 0.000 0.289 57 N C -1.182 174.317 175.510 -0.018 0.000 1.103 57 N CA -0.687 52.325 53.050 -0.064 0.000 0.877 57 N CB 1.480 39.954 38.487 -0.023 0.000 1.419 57 N HN 0.397 nan 8.380 nan 0.000 0.517 58 I N 1.611 122.175 120.570 -0.011 0.000 2.532 58 I HA 0.425 4.556 4.170 -0.064 0.000 0.292 58 I C 0.926 177.149 176.117 0.177 0.000 1.014 58 I CA -0.124 61.244 61.300 0.113 0.000 1.340 58 I CB 0.926 39.041 38.000 0.192 0.000 1.422 58 I HN 0.589 nan 8.210 nan 0.000 0.528 59 S N 1.991 117.828 115.700 0.228 0.000 2.840 59 S HA 0.961 5.392 4.470 -0.064 0.000 0.307 59 S C -0.130 174.587 174.600 0.196 0.000 1.180 59 S CA -0.215 58.099 58.200 0.191 0.000 0.846 59 S CB 1.738 65.011 63.200 0.121 0.000 1.233 59 S HN 1.437 nan 8.310 nan 0.000 0.548 60 G N -0.249 108.622 108.800 0.120 0.000 2.610 60 G HA2 0.282 4.204 3.960 -0.064 0.000 0.304 60 G HA3 0.282 4.204 3.960 -0.064 0.000 0.304 60 G C -0.538 174.382 174.900 0.032 0.000 1.309 60 G CA -0.287 44.852 45.100 0.064 0.000 0.906 60 G HN 1.598 nan 8.290 nan 0.000 0.521 61 T N -1.330 113.210 114.554 -0.024 0.000 2.838 61 T HA 0.793 5.104 4.350 -0.064 0.000 0.292 61 T C 0.086 174.738 174.700 -0.080 0.000 1.113 61 T CA 0.193 62.270 62.100 -0.039 0.000 1.008 61 T CB 1.677 70.531 68.868 -0.023 0.000 1.259 61 T HN 1.597 nan 8.240 nan 0.000 0.520 62 S N -0.364 115.301 115.700 -0.059 0.000 2.718 62 S HA 0.521 4.953 4.470 -0.064 0.000 0.300 62 S C -2.119 172.430 174.600 -0.085 0.000 1.117 62 S CA -1.921 56.242 58.200 -0.062 0.000 1.002 62 S CB 0.891 64.093 63.200 0.003 0.000 1.092 62 S HN 0.404 nan 8.310 nan 0.000 0.542 63 P HA 0.094 nan 4.420 nan 0.000 0.245 63 P C 0.798 178.046 177.300 -0.087 0.000 1.212 63 P CA 0.372 63.407 63.100 -0.110 0.000 0.774 63 P CB 0.077 31.690 31.700 -0.145 0.000 0.999 64 S N -1.819 113.833 115.700 -0.079 0.000 2.548 64 S HA 0.243 4.675 4.470 -0.064 0.000 0.215 64 S C 1.796 176.373 174.600 -0.038 0.000 0.976 64 S CA 0.612 58.780 58.200 -0.054 0.000 0.908 64 S CB -1.011 62.165 63.200 -0.041 0.000 0.781 64 S HN 0.229 nan 8.310 nan 0.000 0.519 65 G N 1.365 110.141 108.800 -0.040 0.000 2.234 65 G HA2 -0.287 3.635 3.960 -0.064 0.000 0.260 65 G HA3 -0.287 3.635 3.960 -0.064 0.000 0.260 65 G C 0.231 175.117 174.900 -0.023 0.000 0.987 65 G CA 0.159 45.242 45.100 -0.029 0.000 0.625 65 G HN 0.600 nan 8.290 nan 0.000 0.532 66 R N 0.819 121.303 120.500 -0.026 0.000 2.539 66 R HA 0.484 4.786 4.340 -0.064 0.000 0.275 66 R C 0.803 177.084 176.300 -0.032 0.000 1.077 66 R CA 0.355 56.440 56.100 -0.026 0.000 1.097 66 R CB 0.896 31.177 30.300 -0.032 0.000 1.018 66 R HN 0.225 nan 8.270 nan 0.000 0.483 67 S N 1.763 117.454 115.700 -0.016 0.000 2.560 67 S HA 0.059 4.491 4.470 -0.064 0.000 0.284 67 S C 0.772 175.358 174.600 -0.025 0.000 1.327 67 S CA -0.267 57.937 58.200 0.008 0.000 1.055 67 S CB 0.322 63.551 63.200 0.048 0.000 0.868 67 S HN 0.481 nan 8.310 nan 0.000 0.506 68 L N 3.675 124.918 121.223 0.032 0.000 3.066 68 L HA 0.285 4.586 4.340 -0.064 0.000 0.265 68 L C 0.549 177.682 176.870 0.438 0.000 1.232 68 L CA -0.208 54.683 54.840 0.085 0.000 1.031 68 L CB -0.044 42.010 42.059 -0.010 0.000 1.379 68 L HN 0.623 nan 8.230 nan 0.000 0.563 69 K N 1.616 122.217 120.400 0.334 0.000 2.249 69 K HA 0.600 4.882 4.320 -0.064 0.000 0.280 69 K C -0.479 176.326 176.600 0.341 0.000 1.033 69 K CA -0.117 56.344 56.287 0.290 0.000 0.946 69 K CB 1.456 34.053 32.500 0.163 0.000 1.005 69 K HN 0.041 nan 8.250 nan 0.000 0.469 70 A N 4.258 127.190 122.820 0.187 0.000 2.599 70 A HA 0.269 4.551 4.320 -0.064 0.000 0.281 70 A C -1.627 175.898 177.584 -0.099 0.000 1.137 70 A CA -0.968 51.066 52.037 -0.006 0.000 0.767 70 A CB 0.793 19.660 19.000 -0.222 0.000 1.266 70 A HN 0.809 nan 8.150 nan 0.000 0.420 71 D N 1.096 121.453 120.400 -0.072 0.000 2.304 71 D HA 0.190 4.792 4.640 -0.064 0.000 0.247 71 D C 0.566 176.785 176.300 -0.136 0.000 1.089 71 D CA 0.552 54.505 54.000 -0.077 0.000 0.910 71 D CB 0.585 41.366 40.800 -0.032 0.000 1.199 71 D HN 0.720 nan 8.370 nan 0.000 0.426 72 N N 1.114 119.740 118.700 -0.123 0.000 2.601 72 N HA -0.218 4.484 4.740 -0.064 0.000 0.298 72 N C 0.707 176.085 175.510 -0.220 0.000 1.227 72 N CA -0.000 52.968 53.050 -0.137 0.000 0.732 72 N CB -0.400 38.038 38.487 -0.081 0.000 0.964 72 N HN 0.463 nan 8.380 nan 0.000 0.549 73 I N -0.736 119.646 120.570 -0.313 0.000 4.018 73 I HA 0.409 4.541 4.170 -0.064 0.000 0.337 73 I C 0.407 176.347 176.117 -0.294 0.000 1.327 73 I CA -0.262 60.764 61.300 -0.457 0.000 1.100 73 I CB 0.713 38.182 38.000 -0.885 0.000 1.025 73 I HN 0.280 nan 8.210 nan 0.000 0.396 74 A N 2.715 125.416 122.820 -0.198 0.000 2.267 74 A HA 0.778 5.060 4.320 -0.064 0.000 0.315 74 A C -2.634 174.895 177.584 -0.092 0.000 1.297 74 A CA -1.482 50.475 52.037 -0.133 0.000 0.865 74 A CB 0.109 19.035 19.000 -0.125 0.000 1.165 74 A HN 0.044 nan 8.150 nan 0.000 0.513 75 P HA 0.282 nan 4.420 nan 0.000 0.273 75 P C 0.612 177.900 177.300 -0.020 0.000 1.250 75 P CA -0.128 62.953 63.100 -0.031 0.000 0.793 75 P CB 0.475 32.167 31.700 -0.013 0.000 1.011 76 T N -2.290 112.272 114.554 0.013 0.000 2.754 76 T HA 0.661 4.973 4.350 -0.064 0.000 0.286 76 T C -0.202 174.532 174.700 0.057 0.000 0.997 76 T CA -0.532 61.573 62.100 0.009 0.000 0.982 76 T CB 0.432 69.374 68.868 0.123 0.000 1.027 76 T HN 0.568 nan 8.240 nan 0.000 0.529 77 A N -0.112 122.754 122.820 0.076 0.000 2.589 77 A HA 0.553 4.835 4.320 -0.064 0.000 0.296 77 A C -2.184 175.622 177.584 0.371 0.000 1.062 77 A CA -0.981 51.163 52.037 0.179 0.000 0.686 77 A CB 0.983 20.035 19.000 0.087 0.000 1.282 77 A HN 0.803 nan 8.150 nan 0.000 0.404 78 W N 1.612 123.006 121.300 0.157 0.000 2.532 78 W HA 0.616 5.236 4.660 -0.068 0.000 0.321 78 W C -1.095 175.504 176.519 0.135 0.000 1.037 78 W CA -0.451 57.019 57.345 0.208 0.000 1.220 78 W CB 2.170 31.754 29.460 0.207 0.000 1.361 78 W HN 0.540 nan 8.180 nan 0.000 0.468 79 V N 7.685 127.646 119.914 0.077 0.000 2.407 79 V HA 0.445 4.527 4.120 -0.064 0.000 0.291 79 V C -1.974 174.081 176.094 -0.066 0.000 1.018 79 V CA -2.009 60.310 62.300 0.032 0.000 0.842 79 V CB 1.471 33.307 31.823 0.022 0.000 0.996 79 V HN 0.342 nan 8.190 nan 0.000 0.426 80 P HA 0.469 nan 4.420 nan 0.000 0.282 80 P C -1.373 175.912 177.300 -0.025 0.000 1.259 80 P CA -0.548 62.535 63.100 -0.029 0.000 0.826 80 P CB 1.541 33.273 31.700 0.053 0.000 1.064 81 N N 0.299 118.981 118.700 -0.030 0.000 2.367 81 N HA 0.615 5.317 4.740 -0.064 0.000 0.278 81 N C -1.234 174.220 175.510 -0.092 0.000 1.117 81 N CA -0.773 52.238 53.050 -0.065 0.000 0.867 81 N CB 1.984 40.499 38.487 0.047 0.000 1.649 81 N HN 0.359 nan 8.380 nan 0.000 0.479 82 M N 1.780 121.217 119.600 -0.272 0.000 2.234 82 M HA 0.337 4.778 4.480 -0.064 0.000 0.267 82 M C -2.176 173.885 176.300 -0.397 0.000 1.022 82 M CA -0.319 54.839 55.300 -0.238 0.000 0.993 82 M CB 1.125 33.678 32.600 -0.079 0.000 1.836 82 M HN 0.910 nan 8.290 nan 0.000 0.479 83 H N 3.358 122.250 119.070 -0.296 0.000 2.572 83 H HA 0.666 5.183 4.556 -0.065 0.000 0.359 83 H C -1.803 173.396 175.328 -0.215 0.000 1.134 83 H CA -0.432 55.481 56.048 -0.225 0.000 1.187 83 H CB 1.856 31.469 29.762 -0.247 0.000 1.597 83 H HN 0.550 nan 8.280 nan 0.000 0.524 84 F N 2.598 122.469 119.950 -0.131 0.000 2.547 84 F HA 0.656 5.145 4.527 -0.064 0.000 0.316 84 F C -1.633 173.928 175.800 -0.398 0.000 1.121 84 F CA -0.777 57.150 58.000 -0.122 0.000 0.911 84 F CB 1.306 40.364 39.000 0.097 0.000 1.179 84 F HN 0.358 nan 8.300 nan 0.000 0.443 85 V N 4.305 123.441 119.914 -1.296 0.000 2.888 85 V HA 0.956 5.038 4.120 -0.064 0.000 0.309 85 V C -0.950 174.387 176.094 -1.260 0.000 1.114 85 V CA -0.562 60.999 62.300 -1.231 0.000 0.940 85 V CB 1.457 32.620 31.823 -1.099 0.000 1.021 85 V HN 1.120 nan 8.190 nan 0.000 0.426 86 A N 5.293 127.566 122.820 -0.911 0.000 2.589 86 A HA 0.950 5.232 4.320 -0.064 0.000 0.296 86 A C -3.325 174.227 177.584 -0.053 0.000 1.062 86 A CA -1.398 50.402 52.037 -0.396 0.000 0.686 86 A CB 2.309 21.232 19.000 -0.127 0.000 1.282 86 A HN 0.578 nan 8.150 nan 0.000 0.404 87 P HA 0.552 nan 4.420 nan 0.000 0.277 87 P C 0.263 177.704 177.300 0.235 0.000 1.240 87 P CA -0.315 62.873 63.100 0.146 0.000 0.798 87 P CB 0.883 32.644 31.700 0.102 0.000 0.979 88 I N 0.063 120.789 120.570 0.260 0.000 3.136 88 I HA 0.136 4.268 4.170 -0.064 0.000 0.262 88 I C 0.885 177.111 176.117 0.181 0.000 1.132 88 I CA 0.552 61.998 61.300 0.243 0.000 1.450 88 I CB 0.196 38.361 38.000 0.275 0.000 1.315 88 I HN 0.481 nan 8.210 nan 0.000 0.460 89 N N -0.621 118.203 118.700 0.205 0.000 2.591 89 N HA 0.038 4.740 4.740 -0.064 0.000 0.263 89 N C -0.840 174.772 175.510 0.170 0.000 1.308 89 N CA -0.372 52.777 53.050 0.166 0.000 0.837 89 N CB 1.555 40.141 38.487 0.166 0.000 1.548 89 N HN -0.208 nan 8.380 nan 0.000 0.493 90 D N 0.345 120.817 120.400 0.120 0.000 2.347 90 D HA -0.193 4.409 4.640 -0.064 0.000 0.208 90 D C 0.713 177.052 176.300 0.064 0.000 0.994 90 D CA 1.746 55.795 54.000 0.082 0.000 0.924 90 D CB 0.147 40.985 40.800 0.064 0.000 0.892 90 D HN 0.552 nan 8.370 nan 0.000 0.471 91 Q N -1.940 117.941 119.800 0.135 0.000 2.164 91 Q HA 0.205 4.507 4.340 -0.064 0.000 0.226 91 Q C -0.409 175.539 176.000 -0.086 0.000 0.813 91 Q CA -0.084 55.721 55.803 0.002 0.000 0.978 91 Q CB 1.124 29.921 28.738 0.098 0.000 1.149 91 Q HN 0.165 nan 8.270 nan 0.000 0.489 92 F N -0.675 119.323 119.950 0.080 0.000 2.613 92 F HA 0.717 5.206 4.527 -0.065 0.000 0.314 92 F C 0.387 176.274 175.800 0.145 0.000 1.075 92 F CA -0.887 57.195 58.000 0.137 0.000 0.945 92 F CB 2.309 41.416 39.000 0.178 0.000 1.310 92 F HN -0.149 nan 8.300 nan 0.000 0.467 93 G N 0.534 109.558 108.800 0.372 0.000 2.677 93 G HA2 0.592 4.514 3.960 -0.064 0.000 0.291 93 G HA3 0.592 4.514 3.960 -0.064 0.000 0.291 93 G C -2.361 172.763 174.900 0.373 0.000 1.435 93 G CA -0.752 44.529 45.100 0.301 0.000 0.826 93 G HN 0.761 nan 8.290 nan 0.000 0.491 94 W N -0.244 121.122 121.300 0.111 0.000 3.018 94 W HA 0.854 5.474 4.660 -0.067 0.000 0.352 94 W C -0.495 176.056 176.519 0.053 0.000 1.230 94 W CA -1.178 56.237 57.345 0.116 0.000 1.162 94 W CB 1.260 30.806 29.460 0.144 0.000 1.483 94 W HN 1.571 nan 8.180 nan 0.000 0.584 95 G N -0.134 108.375 108.800 -0.486 0.000 2.547 95 G HA2 0.729 4.651 3.960 -0.064 0.000 0.291 95 G HA3 0.729 4.651 3.960 -0.064 0.000 0.291 95 G C -2.370 172.374 174.900 -0.260 0.000 1.471 95 G CA -0.068 44.536 45.100 -0.827 0.000 0.798 95 G HN 1.173 nan 8.290 nan 0.000 0.504 96 A N -0.348 122.359 122.820 -0.189 0.000 2.566 96 A HA 1.031 5.313 4.320 -0.064 0.000 0.292 96 A C -0.093 177.508 177.584 0.029 0.000 1.112 96 A CA 0.122 52.205 52.037 0.078 0.000 0.707 96 A CB 1.825 20.987 19.000 0.271 0.000 1.302 96 A HN 2.391 nan 8.150 nan 0.000 0.409 97 S N -0.541 115.167 115.700 0.012 0.000 2.588 97 S HA 0.775 5.207 4.470 -0.064 0.000 0.269 97 S C -1.308 173.227 174.600 -0.108 0.000 1.157 97 S CA -0.596 57.521 58.200 -0.139 0.000 0.824 97 S CB 0.943 63.986 63.200 -0.263 0.000 1.126 97 S HN 0.843 nan 8.310 nan 0.000 0.464 98 I N 2.206 122.660 120.570 -0.194 0.000 2.468 98 I HA 0.549 4.681 4.170 -0.064 0.000 0.284 98 I C -0.028 175.992 176.117 -0.161 0.000 1.038 98 I CA -0.348 60.894 61.300 -0.097 0.000 1.083 98 I CB 1.801 39.789 38.000 -0.020 0.000 1.223 98 I HN 1.057 nan 8.210 nan 0.000 0.443 99 T N 0.891 115.377 114.554 -0.114 0.000 2.590 99 T HA 0.597 4.909 4.350 -0.064 0.000 0.282 99 T C -0.631 174.042 174.700 -0.045 0.000 0.989 99 T CA -0.940 61.102 62.100 -0.096 0.000 1.091 99 T CB 2.027 70.831 68.868 -0.106 0.000 1.460 99 T HN 0.340 nan 8.240 nan 0.000 0.499 100 S N -0.391 115.286 115.700 -0.039 0.000 2.614 100 S HA 0.480 4.912 4.470 -0.064 0.000 0.275 100 S C -0.553 174.022 174.600 -0.043 0.000 1.161 100 S CA -0.762 57.426 58.200 -0.021 0.000 0.969 100 S CB 0.961 64.159 63.200 -0.004 0.000 1.059 100 S HN 0.643 nan 8.310 nan 0.000 0.482 101 N N 2.220 120.915 118.700 -0.008 0.000 2.273 101 N HA 0.205 4.907 4.740 -0.064 0.000 0.192 101 N C -1.059 174.266 175.510 -0.308 0.000 1.132 101 N CA 0.509 53.491 53.050 -0.113 0.000 0.887 101 N CB 0.483 38.963 38.487 -0.012 0.000 1.048 101 N HN 0.569 nan 8.380 nan 0.000 0.490 102 Y N -0.552 119.711 120.300 -0.061 0.000 2.581 102 Y HA 0.692 5.203 4.550 -0.064 0.000 0.345 102 Y C 0.631 176.516 175.900 -0.024 0.000 1.036 102 Y CA -0.990 57.094 58.100 -0.026 0.000 1.042 102 Y CB 2.237 40.682 38.460 -0.025 0.000 1.289 102 Y HN -0.041 nan 8.280 nan 0.000 0.471 103 G N 0.485 109.369 108.800 0.140 0.000 2.428 103 G HA2 0.610 4.532 3.960 -0.064 0.000 0.304 103 G HA3 0.610 4.532 3.960 -0.064 0.000 0.304 103 G C -2.500 172.428 174.900 0.047 0.000 1.303 103 G CA -0.657 44.483 45.100 0.066 0.000 0.825 103 G HN 1.107 nan 8.290 nan 0.000 0.484 104 L N -1.499 119.733 121.223 0.016 0.000 4.338 104 L HA 0.700 5.001 4.340 -0.064 0.000 0.261 104 L C -1.251 175.611 176.870 -0.013 0.000 1.038 104 L CA 0.184 55.022 54.840 -0.004 0.000 1.142 104 L CB 0.652 42.713 42.059 0.003 0.000 1.928 104 L HN 2.156 nan 8.230 nan 0.000 0.545 105 A N 3.049 125.853 122.820 -0.026 0.000 2.359 105 A HA 0.938 5.219 4.320 -0.064 0.000 0.303 105 A C -0.562 176.994 177.584 -0.046 0.000 1.066 105 A CA -0.236 51.785 52.037 -0.025 0.000 0.730 105 A CB 1.814 20.801 19.000 -0.021 0.000 1.211 105 A HN 0.784 nan 8.150 nan 0.000 0.439 106 T N 1.692 116.228 114.554 -0.030 0.000 3.071 106 T HA 0.519 4.831 4.350 -0.064 0.000 0.311 106 T C -1.440 173.256 174.700 -0.006 0.000 1.042 106 T CA -0.239 61.830 62.100 -0.052 0.000 1.028 106 T CB 1.234 70.113 68.868 0.019 0.000 1.068 106 T HN 0.696 nan 8.240 nan 0.000 0.451 107 E N 3.101 123.225 120.200 -0.127 0.000 2.294 107 E HA 0.462 4.773 4.350 -0.064 0.000 0.272 107 E C -1.306 175.202 176.600 -0.153 0.000 0.896 107 E CA -0.418 55.969 56.400 -0.021 0.000 0.802 107 E CB 1.045 30.736 29.700 -0.015 0.000 1.267 107 E HN 0.362 nan 8.360 nan 0.000 0.406 108 F N 0.946 120.821 119.950 -0.124 0.000 2.525 108 F HA 0.424 4.913 4.527 -0.064 0.000 0.346 108 F C 1.185 176.914 175.800 -0.118 0.000 1.072 108 F CA -0.881 56.992 58.000 -0.211 0.000 1.033 108 F CB 0.515 39.277 39.000 -0.397 0.000 1.324 108 F HN 0.289 nan 8.300 nan 0.000 0.491 109 N N 0.715 119.478 118.700 0.104 0.000 2.381 109 N HA 0.053 4.754 4.740 -0.064 0.000 0.254 109 N C 0.293 175.741 175.510 -0.103 0.000 1.264 109 N CA -0.019 53.036 53.050 0.009 0.000 0.942 109 N CB 0.524 39.026 38.487 0.025 0.000 1.190 109 N HN 0.564 nan 8.380 nan 0.000 0.495 110 D N -2.213 117.983 120.400 -0.340 0.000 2.349 110 D HA -0.088 4.514 4.640 -0.064 0.000 0.215 110 D C 1.246 177.226 176.300 -0.533 0.000 1.016 110 D CA 0.508 53.941 54.000 -0.945 0.000 0.870 110 D CB -0.403 39.664 40.800 -1.222 0.000 0.917 110 D HN 0.570 nan 8.370 nan 0.000 0.524 111 T N -3.509 110.925 114.554 -0.200 0.000 3.069 111 T HA 0.045 4.357 4.350 -0.064 0.000 0.252 111 T C 0.409 175.123 174.700 0.022 0.000 1.053 111 T CA -0.783 61.269 62.100 -0.081 0.000 0.964 111 T CB -0.845 67.997 68.868 -0.044 0.000 1.005 111 T HN 0.105 nan 8.240 nan 0.000 0.532 112 Y N 2.062 122.321 120.300 -0.068 0.000 2.805 112 Y HA 0.384 4.896 4.550 -0.063 0.000 0.337 112 Y C 1.595 177.489 175.900 -0.010 0.000 1.252 112 Y CA -0.398 57.701 58.100 -0.002 0.000 1.515 112 Y CB 0.449 38.934 38.460 0.042 0.000 1.305 112 Y HN 0.186 nan 8.280 nan 0.000 0.600 113 A N 4.259 126.751 122.820 -0.547 0.000 1.933 113 A HA -0.079 4.203 4.320 -0.064 0.000 0.218 113 A C 1.987 179.295 177.584 -0.460 0.000 1.175 113 A CA 1.592 53.384 52.037 -0.408 0.000 0.628 113 A CB -1.196 17.611 19.000 -0.322 0.000 0.814 113 A HN 1.057 nan 8.150 nan 0.000 0.444 114 G N -1.095 107.118 108.800 -0.979 0.000 3.314 114 G HA2 0.334 4.256 3.960 -0.064 0.000 0.238 114 G HA3 0.334 4.256 3.960 -0.064 0.000 0.238 114 G C 1.134 175.905 174.900 -0.214 0.000 1.184 114 G CA 0.724 45.378 45.100 -0.744 0.000 0.806 114 G HN 0.651 nan 8.290 nan 0.000 0.536 115 G N 1.414 110.209 108.800 -0.010 0.000 2.657 115 G HA2 -0.332 3.590 3.960 -0.064 0.000 0.224 115 G HA3 -0.332 3.590 3.960 -0.064 0.000 0.224 115 G C 2.073 177.043 174.900 0.117 0.000 1.086 115 G CA 1.790 46.986 45.100 0.160 0.000 0.730 115 G HN 0.682 nan 8.290 nan 0.000 0.602 116 S N -0.149 115.574 115.700 0.038 0.000 2.414 116 S HA -0.000 4.431 4.470 -0.064 0.000 0.227 116 S C 1.806 176.384 174.600 -0.037 0.000 1.022 116 S CA 1.171 59.389 58.200 0.030 0.000 0.958 116 S CB -0.124 63.130 63.200 0.090 0.000 0.797 116 S HN 0.838 nan 8.310 nan 0.000 0.493 117 V N -1.817 118.037 119.914 -0.100 0.000 3.039 117 V HA 0.808 4.890 4.120 -0.064 0.000 0.369 117 V C 0.460 176.361 176.094 -0.322 0.000 1.344 117 V CA -0.088 62.124 62.300 -0.147 0.000 1.270 117 V CB -0.274 31.504 31.823 -0.075 0.000 1.284 117 V HN 0.562 nan 8.190 nan 0.000 0.518 118 G N -0.937 107.628 108.800 -0.392 0.000 4.193 118 G HA2 0.470 4.391 3.960 -0.064 0.000 0.238 118 G HA3 0.470 4.391 3.960 -0.064 0.000 0.238 118 G C 0.143 174.598 174.900 -0.743 0.000 3.770 118 G CA 0.225 44.806 45.100 -0.865 0.000 0.587 118 G HN 0.726 nan 8.290 nan 0.000 0.219 119 G N 0.256 108.973 108.800 -0.138 0.000 2.722 119 G HA2 0.509 4.431 3.960 -0.064 0.000 0.201 119 G HA3 0.509 4.431 3.960 -0.064 0.000 0.201 119 G C 0.170 175.243 174.900 0.288 0.000 1.926 119 G CA 0.575 45.811 45.100 0.226 0.000 0.872 119 G HN 0.504 nan 8.290 nan 0.000 0.581 120 T N 0.410 115.087 114.554 0.206 0.000 2.863 120 T HA 0.622 4.934 4.350 -0.064 0.000 0.285 120 T C -1.099 173.646 174.700 0.074 0.000 1.009 120 T CA -0.147 62.051 62.100 0.163 0.000 0.989 120 T CB 1.880 70.842 68.868 0.157 0.000 1.004 120 T HN 0.213 nan 8.240 nan 0.000 0.455 121 T N 3.087 117.676 114.554 0.059 0.000 3.078 121 T HA 0.419 4.730 4.350 -0.064 0.000 0.328 121 T C -1.216 173.483 174.700 -0.002 0.000 0.987 121 T CA -0.664 61.442 62.100 0.009 0.000 1.049 121 T CB 0.966 69.840 68.868 0.009 0.000 1.011 121 T HN 0.504 nan 8.240 nan 0.000 0.463 122 D N 1.765 122.154 120.400 -0.019 0.000 2.457 122 D HA 0.773 5.374 4.640 -0.064 0.000 0.240 122 D C -1.229 175.052 176.300 -0.033 0.000 1.041 122 D CA -0.457 53.533 54.000 -0.017 0.000 0.861 122 D CB 1.733 42.529 40.800 -0.007 0.000 1.394 122 D HN 0.264 nan 8.370 nan 0.000 0.473 123 L N 1.879 123.089 121.223 -0.022 0.000 2.753 123 L HA 0.338 4.640 4.340 -0.064 0.000 0.259 123 L C -1.659 175.201 176.870 -0.017 0.000 0.958 123 L CA -0.169 54.658 54.840 -0.023 0.000 0.955 123 L CB 1.620 43.674 42.059 -0.009 0.000 1.317 123 L HN 0.369 nan 8.230 nan 0.000 0.436 124 E N 2.218 122.390 120.200 -0.047 0.000 2.195 124 E HA 0.762 5.074 4.350 -0.064 0.000 0.271 124 E C -0.934 175.610 176.600 -0.093 0.000 0.923 124 E CA -0.710 55.661 56.400 -0.048 0.000 0.790 124 E CB 2.082 31.753 29.700 -0.048 0.000 1.155 124 E HN 0.449 nan 8.360 nan 0.000 0.402 125 T N 2.595 117.117 114.554 -0.053 0.000 2.824 125 T HA 0.461 4.773 4.350 -0.064 0.000 0.282 125 T C -0.964 173.702 174.700 -0.056 0.000 0.993 125 T CA -0.626 61.427 62.100 -0.078 0.000 0.967 125 T CB 0.772 69.635 68.868 -0.007 0.000 0.960 125 T HN 0.381 nan 8.240 nan 0.000 0.441 126 M N 4.590 124.137 119.600 -0.088 0.000 2.134 126 M HA 0.468 4.910 4.480 -0.064 0.000 0.310 126 M C -1.146 175.126 176.300 -0.046 0.000 0.966 126 M CA -0.689 54.593 55.300 -0.030 0.000 0.922 126 M CB 0.894 33.512 32.600 0.030 0.000 1.537 126 M HN 0.408 nan 8.290 nan 0.000 0.424 127 N N 6.136 124.822 118.700 -0.022 0.000 2.424 127 N HA 0.399 5.101 4.740 -0.064 0.000 0.271 127 N C -1.931 173.589 175.510 0.017 0.000 0.985 127 N CA -0.269 52.768 53.050 -0.022 0.000 0.921 127 N CB 1.246 39.707 38.487 -0.044 0.000 1.149 127 N HN 0.831 nan 8.380 nan 0.000 0.492 128 L N 3.167 124.431 121.223 0.069 0.000 2.262 128 L HA 0.345 4.647 4.340 -0.064 0.000 0.288 128 L C -0.082 176.843 176.870 0.093 0.000 1.035 128 L CA -0.694 54.213 54.840 0.111 0.000 0.820 128 L CB 0.907 43.088 42.059 0.204 0.000 1.204 128 L HN 0.553 nan 8.230 nan 0.000 0.424 129 N N 4.298 123.050 118.700 0.086 0.000 2.284 129 N HA 0.669 5.371 4.740 -0.064 0.000 0.300 129 N C -1.621 174.000 175.510 0.184 0.000 1.047 129 N CA -0.537 52.581 53.050 0.114 0.000 0.821 129 N CB 1.824 40.344 38.487 0.054 0.000 1.337 129 N HN 0.524 nan 8.380 nan 0.000 0.482 130 L N 2.544 123.930 121.223 0.272 0.000 2.431 130 L HA 0.784 5.085 4.340 -0.064 0.000 0.266 130 L C -1.300 175.762 176.870 0.320 0.000 0.978 130 L CA -0.262 54.774 54.840 0.327 0.000 0.822 130 L CB 1.493 43.777 42.059 0.376 0.000 1.310 130 L HN 0.948 nan 8.230 nan 0.000 0.409 131 S N 2.269 118.153 115.700 0.307 0.000 2.615 131 S HA 0.877 5.309 4.470 -0.064 0.000 0.268 131 S C -0.798 173.978 174.600 0.294 0.000 1.146 131 S CA -0.252 58.117 58.200 0.282 0.000 0.818 131 S CB 1.443 64.776 63.200 0.222 0.000 1.111 131 S HN 0.957 nan 8.310 nan 0.000 0.465 132 G N -0.565 108.408 108.800 0.288 0.000 2.733 132 G HA2 0.970 4.891 3.960 -0.064 0.000 0.288 132 G HA3 0.970 4.891 3.960 -0.064 0.000 0.288 132 G C -1.052 174.008 174.900 0.267 0.000 1.373 132 G CA -0.513 44.774 45.100 0.312 0.000 0.895 132 G HN 1.606 nan 8.290 nan 0.000 0.479 133 A N -0.956 122.015 122.820 0.253 0.000 2.587 133 A HA 0.749 5.031 4.320 -0.064 0.000 0.293 133 A C -2.093 175.535 177.584 0.073 0.000 1.087 133 A CA -0.627 51.526 52.037 0.193 0.000 0.692 133 A CB 1.693 20.776 19.000 0.138 0.000 1.291 133 A HN 1.695 nan 8.150 nan 0.000 0.407 134 Y N 1.103 121.347 120.300 -0.093 0.000 2.350 134 Y HA 0.669 5.181 4.550 -0.064 0.000 0.338 134 Y C -0.031 175.820 175.900 -0.081 0.000 0.961 134 Y CA -0.617 57.236 58.100 -0.413 0.000 1.100 134 Y CB 1.373 39.533 38.460 -0.500 0.000 1.179 134 Y HN 0.831 nan 8.280 nan 0.000 0.454 135 R N 6.134 126.053 120.500 -0.968 0.000 2.221 135 R HA 0.285 4.587 4.340 -0.064 0.000 0.327 135 R C -0.365 175.365 176.300 -0.950 0.000 1.033 135 R CA -0.438 55.294 56.100 -0.614 0.000 0.887 135 R CB 0.907 31.001 30.300 -0.342 0.000 1.057 135 R HN 0.927 nan 8.270 nan 0.000 0.455 136 L N 4.509 125.607 121.223 -0.207 0.000 2.509 136 L HA 0.234 4.535 4.340 -0.064 0.000 0.222 136 L C -0.381 176.585 176.870 0.159 0.000 1.123 136 L CA 1.079 56.041 54.840 0.202 0.000 0.856 136 L CB -0.893 41.575 42.059 0.683 0.000 0.985 136 L HN 0.999 nan 8.230 nan 0.000 0.456 137 N N -5.246 113.506 118.700 0.086 0.000 3.283 137 N HA -0.109 4.592 4.740 -0.064 0.000 0.301 137 N C -0.324 175.235 175.510 0.082 0.000 1.281 137 N CA -0.326 52.781 53.050 0.095 0.000 0.779 137 N CB -0.641 37.936 38.487 0.150 0.000 1.726 137 N HN -0.296 nan 8.380 nan 0.000 0.349 138 N N -0.515 118.238 118.700 0.087 0.000 2.289 138 N HA -0.059 4.643 4.740 -0.064 0.000 0.184 138 N C 1.214 176.764 175.510 0.068 0.000 1.016 138 N CA 1.827 54.911 53.050 0.057 0.000 0.872 138 N CB -0.324 38.194 38.487 0.051 0.000 0.973 138 N HN 0.514 nan 8.380 nan 0.000 0.433 139 A N -0.303 122.626 122.820 0.181 0.000 1.963 139 A HA 0.164 4.446 4.320 -0.064 0.000 0.211 139 A C 0.102 177.774 177.584 0.147 0.000 1.380 139 A CA -0.034 52.117 52.037 0.192 0.000 0.690 139 A CB -0.505 18.775 19.000 0.467 0.000 1.060 139 A HN 0.159 nan 8.150 nan 0.000 0.498 140 W N 0.739 122.115 121.300 0.127 0.000 2.313 140 W HA 0.638 5.260 4.660 -0.064 0.000 0.328 140 W C -0.120 176.311 176.519 -0.146 0.000 1.197 140 W CA -0.031 57.304 57.345 -0.017 0.000 1.235 140 W CB 0.759 30.236 29.460 0.029 0.000 1.158 140 W HN 0.180 nan 8.180 nan 0.000 0.578 141 S N 1.326 116.855 115.700 -0.285 0.000 2.556 141 S HA 0.755 5.187 4.470 -0.064 0.000 0.271 141 S C -1.630 172.624 174.600 -0.576 0.000 1.135 141 S CA -0.922 57.145 58.200 -0.221 0.000 0.858 141 S CB 1.362 64.485 63.200 -0.128 0.000 1.114 141 S HN 0.165 nan 8.310 nan 0.000 0.468 142 F N 0.205 120.257 119.950 0.171 0.000 2.578 142 F HA 0.821 5.309 4.527 -0.064 0.000 0.311 142 F C 0.533 176.432 175.800 0.165 0.000 1.094 142 F CA -0.719 57.398 58.000 0.195 0.000 0.923 142 F CB 2.100 41.239 39.000 0.232 0.000 1.230 142 F HN 0.805 nan 8.300 nan 0.000 0.450 143 G N 1.655 110.651 108.800 0.327 0.000 2.612 143 G HA2 0.708 4.629 3.960 -0.064 0.000 0.298 143 G HA3 0.708 4.629 3.960 -0.064 0.000 0.298 143 G C -2.362 172.708 174.900 0.282 0.000 1.336 143 G CA -0.853 44.404 45.100 0.263 0.000 0.953 143 G HN 0.789 nan 8.290 nan 0.000 0.482 144 L N 1.095 122.484 121.223 0.276 0.000 2.408 144 L HA 0.873 5.175 4.340 -0.064 0.000 0.268 144 L C -0.049 176.999 176.870 0.297 0.000 0.986 144 L CA -0.713 54.311 54.840 0.307 0.000 0.820 144 L CB 2.154 44.377 42.059 0.273 0.000 1.303 144 L HN 0.789 nan 8.230 nan 0.000 0.411 145 G N 2.666 111.664 108.800 0.330 0.000 2.591 145 G HA2 0.510 4.431 3.960 -0.064 0.000 0.306 145 G HA3 0.510 4.431 3.960 -0.064 0.000 0.306 145 G C -2.149 172.981 174.900 0.384 0.000 1.334 145 G CA -0.452 44.832 45.100 0.307 0.000 0.981 145 G HN 0.462 nan 8.290 nan 0.000 0.491 146 F N 1.904 121.984 119.950 0.217 0.000 2.450 146 F HA 0.646 5.135 4.527 -0.065 0.000 0.332 146 F C -0.417 175.493 175.800 0.183 0.000 1.093 146 F CA -1.125 57.011 58.000 0.227 0.000 1.003 146 F CB 1.782 40.906 39.000 0.206 0.000 1.151 146 F HN 0.322 nan 8.300 nan 0.000 0.474 147 N N 3.542 121.843 118.700 -0.666 0.000 2.225 147 N HA 0.620 5.322 4.740 -0.064 0.000 0.298 147 N C -1.709 173.395 175.510 -0.677 0.000 1.076 147 N CA -0.669 52.086 53.050 -0.493 0.000 0.792 147 N CB 2.146 40.482 38.487 -0.252 0.000 1.498 147 N HN 0.713 nan 8.380 nan 0.000 0.474 148 A N 1.542 124.182 122.820 -0.300 0.000 2.304 148 A HA 0.610 4.892 4.320 -0.064 0.000 0.314 148 A C -0.600 176.991 177.584 0.012 0.000 1.187 148 A CA -0.560 51.387 52.037 -0.150 0.000 0.810 148 A CB 0.667 19.762 19.000 0.159 0.000 1.183 148 A HN 0.353 nan 8.150 nan 0.000 0.487 149 V N 3.193 123.032 119.914 -0.124 0.000 2.378 149 V HA 0.269 4.350 4.120 -0.064 0.000 0.288 149 V C -1.026 174.761 176.094 -0.512 0.000 1.016 149 V CA -0.556 61.605 62.300 -0.232 0.000 0.840 149 V CB 1.098 32.765 31.823 -0.260 0.000 0.994 149 V HN 0.781 nan 8.190 nan 0.000 0.431 150 Y N 4.366 124.098 120.300 -0.948 0.000 2.341 150 Y HA 0.726 5.238 4.550 -0.064 0.000 0.340 150 Y C 0.181 175.684 175.900 -0.661 0.000 0.997 150 Y CA -1.129 56.159 58.100 -1.353 0.000 1.149 150 Y CB 1.199 38.805 38.460 -1.422 0.000 1.171 150 Y HN 0.740 nan 8.280 nan 0.000 0.494 151 A N 7.418 129.715 122.820 -0.871 0.000 2.343 151 A HA 0.826 5.108 4.320 -0.064 0.000 0.316 151 A C -0.972 176.230 177.584 -0.638 0.000 1.104 151 A CA -1.016 50.670 52.037 -0.585 0.000 0.768 151 A CB 0.949 19.753 19.000 -0.326 0.000 1.213 151 A HN 0.837 nan 8.150 nan 0.000 0.456 152 R N 1.512 121.767 120.500 -0.409 0.000 2.435 152 R HA 0.617 4.919 4.340 -0.064 0.000 0.308 152 R C -0.515 175.750 176.300 -0.057 0.000 0.975 152 R CA -0.297 55.648 56.100 -0.259 0.000 0.867 152 R CB 2.072 32.192 30.300 -0.300 0.000 1.171 152 R HN 0.794 nan 8.270 nan 0.000 0.470 153 A N 2.671 125.533 122.820 0.071 0.000 2.325 153 A HA 0.684 4.966 4.320 -0.064 0.000 0.333 153 A C -0.758 176.770 177.584 -0.095 0.000 1.155 153 A CA -0.639 51.372 52.037 -0.044 0.000 0.814 153 A CB 1.334 20.184 19.000 -0.250 0.000 1.206 153 A HN 0.548 nan 8.150 nan 0.000 0.482 154 K N 1.637 121.968 120.400 -0.116 0.000 2.615 154 K HA 0.620 4.901 4.320 -0.064 0.000 0.249 154 K C -2.096 174.433 176.600 -0.119 0.000 0.977 154 K CA -0.024 56.196 56.287 -0.112 0.000 0.833 154 K CB 0.834 33.312 32.500 -0.037 0.000 1.208 154 K HN 0.531 nan 8.250 nan 0.000 0.443 155 I N 4.312 124.778 120.570 -0.173 0.000 2.493 155 I HA 0.268 4.399 4.170 -0.064 0.000 0.279 155 I C -0.543 175.501 176.117 -0.122 0.000 1.045 155 I CA -0.564 60.652 61.300 -0.140 0.000 1.106 155 I CB 1.698 39.593 38.000 -0.176 0.000 1.216 155 I HN 0.573 nan 8.210 nan 0.000 0.459 156 E N 6.284 126.444 120.200 -0.065 0.000 2.202 156 E HA 0.654 4.966 4.350 -0.064 0.000 0.272 156 E C -0.736 175.696 176.600 -0.281 0.000 0.951 156 E CA -1.009 55.309 56.400 -0.136 0.000 0.813 156 E CB 2.459 32.143 29.700 -0.026 0.000 1.151 156 E HN 0.304 nan 8.360 nan 0.000 0.398 157 R N 1.416 121.560 120.500 -0.595 0.000 2.643 157 R HA 0.512 4.814 4.340 -0.064 0.000 0.269 157 R C -1.280 174.491 176.300 -0.883 0.000 1.037 157 R CA -0.660 55.126 56.100 -0.524 0.000 0.894 157 R CB 1.004 31.168 30.300 -0.228 0.000 1.238 157 R HN 0.420 nan 8.270 nan 0.000 0.459 158 F N -0.588 119.362 119.950 0.000 0.000 2.675 158 F HA 0.724 5.213 4.527 -0.064 0.000 0.324 158 F C 0.112 175.919 175.800 0.012 0.000 1.106 158 F CA -1.312 56.695 58.000 0.012 0.000 0.970 158 F CB 1.268 40.280 39.000 0.020 0.000 1.385 158 F HN 0.514 nan 8.300 nan 0.000 0.489 159 A N 0.791 123.742 122.820 0.218 0.000 2.582 159 A HA 0.612 4.893 4.320 -0.064 0.000 0.336 159 A C 0.616 178.278 177.584 0.130 0.000 1.445 159 A CA 0.007 52.127 52.037 0.138 0.000 0.997 159 A CB -0.677 18.381 19.000 0.097 0.000 1.148 159 A HN 0.941 nan 8.150 nan 0.000 0.514 160 G N 1.421 110.294 108.800 0.121 0.000 2.393 160 G HA2 -0.057 3.864 3.960 -0.064 0.000 0.151 160 G HA3 -0.057 3.864 3.960 -0.064 0.000 0.151 160 G C 0.532 175.474 174.900 0.071 0.000 1.696 160 G CA 0.636 45.776 45.100 0.066 0.000 1.004 160 G HN 0.754 nan 8.290 nan 0.000 0.430 161 D N 0.698 121.147 120.400 0.081 0.000 2.652 161 D HA 0.045 4.646 4.640 -0.064 0.000 0.247 161 D C 1.819 178.157 176.300 0.063 0.000 1.232 161 D CA -0.130 53.905 54.000 0.058 0.000 0.863 161 D CB 0.161 40.985 40.800 0.040 0.000 1.023 161 D HN 0.247 nan 8.370 nan 0.000 0.474 162 L N 0.297 121.572 121.223 0.087 0.000 2.044 162 L HA -0.022 4.280 4.340 -0.064 0.000 0.205 162 L C 2.600 179.482 176.870 0.019 0.000 1.075 162 L CA 1.517 56.392 54.840 0.059 0.000 0.747 162 L CB -0.505 41.606 42.059 0.087 0.000 0.903 162 L HN 0.257 nan 8.230 nan 0.000 0.435 163 G N -1.069 107.746 108.800 0.025 0.000 2.432 163 G HA2 -0.260 3.662 3.960 -0.064 0.000 0.219 163 G HA3 -0.260 3.662 3.960 -0.064 0.000 0.219 163 G C 1.440 176.340 174.900 -0.000 0.000 1.135 163 G CA 0.344 45.452 45.100 0.012 0.000 0.767 163 G HN 0.394 nan 8.290 nan 0.000 0.550 164 Q N -0.275 119.524 119.800 -0.001 0.000 2.020 164 Q HA 0.001 4.302 4.340 -0.064 0.000 0.202 164 Q C 2.669 178.653 176.000 -0.026 0.000 0.982 164 Q CA 1.069 56.865 55.803 -0.012 0.000 0.838 164 Q CB -0.293 28.438 28.738 -0.012 0.000 0.899 164 Q HN 0.461 nan 8.270 nan 0.000 0.423 165 L N -0.100 121.099 121.223 -0.040 0.000 1.989 165 L HA -0.234 4.067 4.340 -0.064 0.000 0.211 165 L C 2.422 179.262 176.870 -0.049 0.000 1.071 165 L CA 1.003 55.804 54.840 -0.066 0.000 0.749 165 L CB -0.877 41.116 42.059 -0.109 0.000 0.890 165 L HN 0.098 nan 8.230 nan 0.000 0.431 166 V N 0.326 120.218 119.914 -0.035 0.000 2.278 166 V HA -0.384 3.698 4.120 -0.064 0.000 0.251 166 V C 2.797 178.877 176.094 -0.022 0.000 1.062 166 V CA 2.134 64.419 62.300 -0.025 0.000 1.038 166 V CB -1.118 30.697 31.823 -0.013 0.000 0.646 166 V HN 0.538 nan 8.190 nan 0.000 0.447 167 A N 0.355 123.164 122.820 -0.018 0.000 1.877 167 A HA -0.080 4.202 4.320 -0.064 0.000 0.216 167 A C 2.457 180.030 177.584 -0.019 0.000 1.186 167 A CA 1.976 54.004 52.037 -0.015 0.000 0.620 167 A CB -1.360 17.634 19.000 -0.011 0.000 0.822 167 A HN 0.550 nan 8.150 nan 0.000 0.443 168 G N -0.654 108.131 108.800 -0.025 0.000 2.442 168 G HA2 -0.282 3.640 3.960 -0.064 0.000 0.219 168 G HA3 -0.282 3.640 3.960 -0.064 0.000 0.219 168 G C 1.596 176.479 174.900 -0.028 0.000 1.141 168 G CA 1.505 46.589 45.100 -0.027 0.000 0.763 168 G HN 0.602 nan 8.290 nan 0.000 0.554 169 Q N 0.945 120.726 119.800 -0.031 0.000 1.975 169 Q HA -0.095 4.207 4.340 -0.064 0.000 0.205 169 Q C 2.437 178.424 176.000 -0.022 0.000 0.990 169 Q CA 1.650 57.435 55.803 -0.030 0.000 0.845 169 Q CB -0.724 27.994 28.738 -0.033 0.000 0.913 169 Q HN 0.497 nan 8.270 nan 0.000 0.420 170 I N -0.039 120.520 120.570 -0.019 0.000 2.181 170 I HA -0.339 3.793 4.170 -0.064 0.000 0.247 170 I C 2.145 178.254 176.117 -0.013 0.000 1.081 170 I CA 1.562 62.853 61.300 -0.014 0.000 1.340 170 I CB -0.372 37.621 38.000 -0.012 0.000 1.036 170 I HN 0.343 nan 8.210 nan 0.000 0.417 171 M N -0.168 119.423 119.600 -0.014 0.000 2.629 171 M HA -0.182 4.260 4.480 -0.064 0.000 0.257 171 M C 1.804 178.096 176.300 -0.013 0.000 1.071 171 M CA 1.467 56.759 55.300 -0.013 0.000 1.077 171 M CB -0.561 32.031 32.600 -0.013 0.000 1.423 171 M HN 0.198 nan 8.290 nan 0.000 0.508 172 Q N -1.389 118.402 119.800 -0.015 0.000 2.219 172 Q HA 0.161 4.463 4.340 -0.064 0.000 0.209 172 Q C -0.106 175.886 176.000 -0.013 0.000 0.854 172 Q CA -0.249 55.546 55.803 -0.015 0.000 0.960 172 Q CB 0.621 29.348 28.738 -0.018 0.000 1.116 172 Q HN 0.339 nan 8.270 nan 0.000 0.500 173 S N -0.418 115.275 115.700 -0.011 0.000 2.664 173 S HA 0.409 4.841 4.470 -0.064 0.000 0.304 173 S C -1.866 172.729 174.600 -0.008 0.000 1.099 173 S CA -1.798 56.396 58.200 -0.010 0.000 1.003 173 S CB 1.196 64.390 63.200 -0.010 0.000 1.092 173 S HN 0.025 nan 8.310 nan 0.000 0.525 174 P HA -0.117 nan 4.420 nan 0.000 0.216 174 P C 1.291 178.588 177.300 -0.005 0.000 1.153 174 P CA 1.826 64.923 63.100 -0.006 0.000 0.858 174 P CB -0.366 31.331 31.700 -0.005 0.000 0.789 175 A N 0.115 122.932 122.820 -0.005 0.000 2.204 175 A HA -0.121 4.160 4.320 -0.064 0.000 0.220 175 A C 2.465 180.046 177.584 -0.005 0.000 1.165 175 A CA 1.863 53.897 52.037 -0.005 0.000 0.671 175 A CB -1.832 17.165 19.000 -0.005 0.000 0.792 175 A HN 0.329 nan 8.150 nan 0.000 0.473 176 G N -0.464 108.333 108.800 -0.006 0.000 2.628 176 G HA2 -0.216 3.705 3.960 -0.064 0.000 0.217 176 G HA3 -0.216 3.705 3.960 -0.064 0.000 0.217 176 G C 0.703 175.601 174.900 -0.005 0.000 1.240 176 G CA 0.839 45.935 45.100 -0.006 0.000 0.792 176 G HN 0.556 nan 8.290 nan 0.000 0.593 177 Q N 1.513 121.310 119.800 -0.004 0.000 2.348 177 Q HA 0.307 4.609 4.340 -0.064 0.000 0.280 177 Q C 1.055 177.053 176.000 -0.003 0.000 1.239 177 Q CA 0.604 56.405 55.803 -0.004 0.000 0.967 177 Q CB -0.795 27.941 28.738 -0.003 0.000 1.307 177 Q HN 0.426 nan 8.270 nan 0.000 0.441 178 T N 2.434 116.986 114.554 -0.003 0.000 3.640 178 T HA -0.391 3.921 4.350 -0.064 0.000 0.457 178 T C 0.057 174.755 174.700 -0.002 0.000 0.930 178 T CA 1.799 63.898 62.100 -0.002 0.000 1.146 178 T CB -0.112 68.755 68.868 -0.002 0.000 1.059 178 T HN 1.062 nan 8.240 nan 0.000 0.487 179 Q N -0.137 119.662 119.800 -0.001 0.000 2.373 179 Q HA -0.200 4.102 4.340 -0.064 0.000 0.333 179 Q C 0.599 176.599 176.000 -0.001 0.000 1.359 179 Q CA 2.127 57.929 55.803 -0.001 0.000 0.830 179 Q CB -2.145 26.592 28.738 -0.001 0.000 1.044 179 Q HN 1.064 nan 8.270 nan 0.000 0.328 180 Q N -1.036 118.764 119.800 -0.001 0.000 2.334 180 Q HA -0.353 3.948 4.340 -0.064 0.000 0.231 180 Q C 0.797 176.796 176.000 -0.001 0.000 0.887 180 Q CA 2.014 57.817 55.803 -0.000 0.000 1.261 180 Q CB -1.829 26.909 28.738 0.000 0.000 1.788 180 Q HN 0.923 nan 8.270 nan 0.000 0.560 181 G N 0.069 108.868 108.800 -0.002 0.000 2.486 181 G HA2 -0.078 3.844 3.960 -0.064 0.000 0.210 181 G HA3 -0.078 3.844 3.960 -0.064 0.000 0.210 181 G C 1.212 176.110 174.900 -0.003 0.000 1.168 181 G CA 0.630 45.728 45.100 -0.003 0.000 0.820 181 G HN 0.338 nan 8.290 nan 0.000 0.544 182 Q N -0.016 119.783 119.800 -0.003 0.000 2.212 182 Q HA 0.225 4.527 4.340 -0.064 0.000 0.199 182 Q C 2.880 178.879 176.000 -0.002 0.000 0.950 182 Q CA 0.709 56.510 55.803 -0.003 0.000 0.863 182 Q CB -0.058 28.678 28.738 -0.003 0.000 0.944 182 Q HN 0.420 nan 8.270 nan 0.000 0.465 183 A N 0.713 123.533 122.820 -0.001 0.000 2.032 183 A HA -0.203 4.079 4.320 -0.064 0.000 0.221 183 A C 1.907 179.491 177.584 -0.000 0.000 1.165 183 A CA 1.024 53.061 52.037 -0.000 0.000 0.645 183 A CB -0.454 18.547 19.000 0.000 0.000 0.807 183 A HN 0.321 nan 8.150 nan 0.000 0.453 184 L N -0.410 120.813 121.223 -0.001 0.000 1.961 184 L HA -0.003 4.299 4.340 -0.064 0.000 0.209 184 L C 2.841 179.710 176.870 -0.002 0.000 1.075 184 L CA 2.234 57.074 54.840 -0.001 0.000 0.749 184 L CB -1.152 40.906 42.059 -0.002 0.000 0.890 184 L HN 0.339 nan 8.230 nan 0.000 0.433 185 A N -0.449 122.369 122.820 -0.004 0.000 1.940 185 A HA -0.306 3.976 4.320 -0.064 0.000 0.221 185 A C 2.420 180.002 177.584 -0.003 0.000 1.190 185 A CA 2.692 54.726 52.037 -0.005 0.000 0.647 185 A CB -1.424 17.572 19.000 -0.007 0.000 0.821 185 A HN 0.647 nan 8.150 nan 0.000 0.457 186 A N -1.123 121.696 122.820 -0.002 0.000 1.865 186 A HA -0.137 4.144 4.320 -0.064 0.000 0.217 186 A C 2.339 179.923 177.584 0.001 0.000 1.191 186 A CA 2.552 54.589 52.037 -0.001 0.000 0.623 186 A CB -1.502 17.498 19.000 -0.000 0.000 0.826 186 A HN 0.501 nan 8.150 nan 0.000 0.444 187 T N 0.431 114.986 114.554 0.002 0.000 2.720 187 T HA -0.039 4.272 4.350 -0.064 0.000 0.268 187 T C 2.158 176.862 174.700 0.005 0.000 1.037 187 T CA 1.704 63.806 62.100 0.004 0.000 1.144 187 T CB -0.515 68.356 68.868 0.004 0.000 0.864 187 T HN 0.623 nan 8.240 nan 0.000 0.444 188 A N 2.079 124.902 122.820 0.004 0.000 1.841 188 A HA -0.133 4.149 4.320 -0.064 0.000 0.214 188 A C 2.220 179.808 177.584 0.006 0.000 1.195 188 A CA 1.726 53.766 52.037 0.005 0.000 0.611 188 A CB -1.036 17.965 19.000 0.001 0.000 0.835 188 A HN 0.611 nan 8.150 nan 0.000 0.443 189 N N -0.131 118.570 118.700 0.002 0.000 2.272 189 N HA -0.114 4.587 4.740 -0.064 0.000 0.185 189 N C 1.322 176.836 175.510 0.005 0.000 1.014 189 N CA 0.841 53.893 53.050 0.002 0.000 0.870 189 N CB -0.245 38.241 38.487 -0.002 0.000 0.975 189 N HN 0.404 nan 8.380 nan 0.000 0.433 190 G N 0.764 109.567 108.800 0.006 0.000 3.374 190 G HA2 0.180 4.102 3.960 -0.064 0.000 0.252 190 G HA3 0.180 4.102 3.960 -0.064 0.000 0.252 190 G C 0.026 174.933 174.900 0.013 0.000 1.326 190 G CA -0.234 44.871 45.100 0.008 0.000 1.133 190 G HN 0.165 nan 8.290 nan 0.000 0.528 191 I N 1.008 121.588 120.570 0.016 0.000 2.354 191 I HA 0.273 4.405 4.170 -0.064 0.000 0.292 191 I C -0.567 175.567 176.117 0.028 0.000 0.989 191 I CA -1.284 60.030 61.300 0.023 0.000 1.188 191 I CB 1.505 39.522 38.000 0.027 0.000 1.342 191 I HN -0.069 nan 8.210 nan 0.000 0.457 192 D N 3.633 124.052 120.400 0.032 0.000 2.372 192 D HA 0.140 4.742 4.640 -0.064 0.000 0.243 192 D C 1.174 177.502 176.300 0.047 0.000 1.121 192 D CA 0.161 54.180 54.000 0.032 0.000 0.898 192 D CB 1.263 42.082 40.800 0.031 0.000 1.202 192 D HN 0.404 nan 8.370 nan 0.000 0.428 193 S N 1.517 117.235 115.700 0.031 0.000 2.354 193 S HA -0.185 4.247 4.470 -0.064 0.000 0.219 193 S C 1.408 176.051 174.600 0.072 0.000 1.035 193 S CA 0.982 59.205 58.200 0.038 0.000 1.037 193 S CB -0.283 62.911 63.200 -0.009 0.000 0.956 193 S HN 0.624 nan 8.310 nan 0.000 0.428 194 N N 1.746 120.448 118.700 0.003 0.000 2.696 194 N HA -0.089 4.613 4.740 -0.064 0.000 0.196 194 N C -0.489 175.174 175.510 0.255 0.000 1.220 194 N CA 0.544 53.609 53.050 0.026 0.000 0.940 194 N CB -0.874 37.584 38.487 -0.048 0.000 0.999 194 N HN 0.199 nan 8.380 nan 0.000 0.447 195 T N 1.813 116.490 114.554 0.204 0.000 2.840 195 T HA 0.007 4.319 4.350 -0.064 0.000 0.276 195 T C 0.446 175.271 174.700 0.208 0.000 0.912 195 T CA -0.179 62.020 62.100 0.165 0.000 1.116 195 T CB 0.505 69.433 68.868 0.100 0.000 0.895 195 T HN 0.144 nan 8.240 nan 0.000 0.570 196 K N 2.664 123.177 120.400 0.189 0.000 2.472 196 K HA 0.008 4.289 4.320 -0.064 0.000 0.280 196 K C 1.242 177.797 176.600 -0.075 0.000 1.028 196 K CA 0.344 56.611 56.287 -0.034 0.000 1.045 196 K CB 0.364 32.818 32.500 -0.077 0.000 0.902 196 K HN 0.701 nan 8.250 nan 0.000 0.478 197 T N -0.113 114.346 114.554 -0.158 0.000 3.084 197 T HA 0.430 4.742 4.350 -0.064 0.000 0.270 197 T C -0.241 174.394 174.700 -0.108 0.000 1.008 197 T CA -0.208 61.839 62.100 -0.088 0.000 0.900 197 T CB 0.520 69.360 68.868 -0.046 0.000 1.084 197 T HN 0.476 nan 8.240 nan 0.000 0.538 198 A N 0.953 123.679 122.820 -0.157 0.000 2.528 198 A HA 0.531 4.813 4.320 -0.064 0.000 0.306 198 A C -1.541 175.989 177.584 -0.090 0.000 1.042 198 A CA -0.795 51.172 52.037 -0.117 0.000 0.950 198 A CB 0.168 19.090 19.000 -0.130 0.000 1.374 198 A HN 0.531 nan 8.150 nan 0.000 0.387 199 H N 2.315 121.302 119.070 -0.139 0.000 3.036 199 H HA 0.675 5.193 4.556 -0.064 0.000 0.295 199 H C -1.959 173.318 175.328 -0.085 0.000 1.124 199 H CA -0.457 55.520 56.048 -0.118 0.000 1.507 199 H CB 0.663 30.369 29.762 -0.092 0.000 1.591 199 H HN 0.480 nan 8.280 nan 0.000 0.510 200 L N 5.465 126.429 121.223 -0.432 0.000 2.376 200 L HA 0.419 4.720 4.340 -0.064 0.000 0.275 200 L C -0.896 175.717 176.870 -0.427 0.000 0.987 200 L CA -0.749 53.871 54.840 -0.366 0.000 0.828 200 L CB 1.389 43.300 42.059 -0.246 0.000 1.249 200 L HN 0.805 nan 8.230 nan 0.000 0.409 201 N N 2.084 120.564 118.700 -0.366 0.000 2.425 201 N HA 0.808 5.510 4.740 -0.064 0.000 0.289 201 N C -0.781 174.698 175.510 -0.052 0.000 1.074 201 N CA -0.454 52.463 53.050 -0.222 0.000 0.905 201 N CB 2.678 41.028 38.487 -0.229 0.000 1.586 201 N HN 0.585 nan 8.380 nan 0.000 0.490 202 G N 0.874 109.714 108.800 0.066 0.000 2.660 202 G HA2 0.431 4.352 3.960 -0.064 0.000 0.290 202 G HA3 0.431 4.352 3.960 -0.064 0.000 0.290 202 G C -1.748 173.249 174.900 0.162 0.000 1.432 202 G CA -0.706 44.500 45.100 0.176 0.000 0.807 202 G HN 0.525 nan 8.290 nan 0.000 0.485 203 N N 0.263 118.981 118.700 0.029 0.000 2.284 203 N HA 0.683 5.384 4.740 -0.064 0.000 0.300 203 N C -0.852 174.536 175.510 -0.203 0.000 1.047 203 N CA -0.393 52.566 53.050 -0.152 0.000 0.821 203 N CB 2.374 40.841 38.487 -0.033 0.000 1.337 203 N HN 0.591 nan 8.380 nan 0.000 0.482 204 Q N 0.553 120.090 119.800 -0.438 0.000 2.575 204 Q HA 0.484 4.785 4.340 -0.064 0.000 0.290 204 Q C -2.061 173.737 176.000 -0.336 0.000 0.963 204 Q CA -0.537 55.073 55.803 -0.321 0.000 0.783 204 Q CB 1.348 29.730 28.738 -0.592 0.000 1.467 204 Q HN 0.513 nan 8.270 nan 0.000 0.402 205 W N 0.469 121.712 121.300 -0.095 0.000 2.496 205 W HA 0.800 5.421 4.660 -0.065 0.000 0.327 205 W C 0.444 176.789 176.519 -0.289 0.000 1.086 205 W CA -0.308 56.944 57.345 -0.155 0.000 1.222 205 W CB 2.143 31.543 29.460 -0.101 0.000 1.304 205 W HN 0.687 nan 8.180 nan 0.000 0.547 206 G N 1.478 110.115 108.800 -0.273 0.000 2.453 206 G HA2 0.794 4.716 3.960 -0.064 0.000 0.323 206 G HA3 0.794 4.716 3.960 -0.064 0.000 0.323 206 G C -2.138 172.350 174.900 -0.688 0.000 1.198 206 G CA -0.676 44.246 45.100 -0.297 0.000 0.959 206 G HN 0.264 nan 8.290 nan 0.000 0.482 207 F N 0.007 119.955 119.950 -0.003 0.000 2.539 207 F HA 0.721 5.209 4.527 -0.064 0.000 0.318 207 F C 0.610 176.359 175.800 -0.085 0.000 1.135 207 F CA -0.451 57.502 58.000 -0.079 0.000 0.915 207 F CB 2.827 41.848 39.000 0.034 0.000 1.176 207 F HN 0.789 nan 8.300 nan 0.000 0.440 208 G N 1.588 110.357 108.800 -0.051 0.000 2.727 208 G HA2 0.630 4.552 3.960 -0.064 0.000 0.289 208 G HA3 0.630 4.552 3.960 -0.064 0.000 0.289 208 G C -2.329 172.608 174.900 0.061 0.000 1.418 208 G CA -0.819 44.271 45.100 -0.017 0.000 0.818 208 G HN 0.702 nan 8.290 nan 0.000 0.486 209 W N 1.376 122.654 121.300 -0.036 0.000 2.998 209 W HA 0.628 5.249 4.660 -0.064 0.000 0.335 209 W C -1.278 175.234 176.519 -0.013 0.000 1.110 209 W CA -1.188 56.176 57.345 0.033 0.000 1.230 209 W CB 1.147 30.685 29.460 0.130 0.000 1.405 209 W HN 0.698 nan 8.180 nan 0.000 0.493 210 N N 2.158 120.854 118.700 -0.006 0.000 2.381 210 N HA 0.799 5.501 4.740 -0.064 0.000 0.294 210 N C -1.559 174.038 175.510 0.145 0.000 1.216 210 N CA -0.482 52.429 53.050 -0.231 0.000 0.803 210 N CB 2.338 40.688 38.487 -0.228 0.000 1.372 210 N HN 0.725 nan 8.380 nan 0.000 0.500 211 A N -0.690 122.201 122.820 0.119 0.000 2.567 211 A HA 0.925 5.207 4.320 -0.064 0.000 0.289 211 A C -0.708 176.998 177.584 0.203 0.000 1.177 211 A CA -0.239 51.971 52.037 0.288 0.000 0.694 211 A CB 1.390 20.698 19.000 0.514 0.000 1.292 211 A HN 1.049 nan 8.150 nan 0.000 0.425 212 G N -1.034 107.907 108.800 0.235 0.000 2.601 212 G HA2 0.577 4.499 3.960 -0.064 0.000 0.291 212 G HA3 0.577 4.499 3.960 -0.064 0.000 0.291 212 G C -1.899 173.112 174.900 0.186 0.000 1.456 212 G CA -0.432 44.778 45.100 0.183 0.000 0.804 212 G HN 0.760 nan 8.290 nan 0.000 0.499 213 I N 0.639 121.281 120.570 0.120 0.000 2.478 213 I HA 0.378 4.510 4.170 -0.064 0.000 0.287 213 I C -1.159 174.903 176.117 -0.092 0.000 1.042 213 I CA -0.795 60.507 61.300 0.004 0.000 1.067 213 I CB 2.208 40.288 38.000 0.134 0.000 1.233 213 I HN 0.343 nan 8.210 nan 0.000 0.431 214 L N 8.279 129.372 121.223 -0.216 0.000 2.294 214 L HA 0.413 4.715 4.340 -0.064 0.000 0.283 214 L C -1.475 175.230 176.870 -0.275 0.000 1.015 214 L CA -0.269 54.455 54.840 -0.194 0.000 0.831 214 L CB 0.815 42.779 42.059 -0.158 0.000 1.217 214 L HN 0.491 nan 8.230 nan 0.000 0.420 215 Y N 5.103 125.109 120.300 -0.490 0.000 2.342 215 Y HA 0.497 5.008 4.550 -0.064 0.000 0.338 215 Y C -0.446 175.219 175.900 -0.391 0.000 0.965 215 Y CA -0.598 57.063 58.100 -0.731 0.000 1.159 215 Y CB 0.933 38.756 38.460 -1.061 0.000 1.157 215 Y HN 0.687 nan 8.280 nan 0.000 0.486 216 E N 6.603 126.431 120.200 -0.620 0.000 2.187 216 E HA 0.232 4.544 4.350 -0.064 0.000 0.268 216 E C -0.337 175.894 176.600 -0.615 0.000 0.896 216 E CA -0.674 55.405 56.400 -0.535 0.000 0.766 216 E CB 2.070 31.597 29.700 -0.288 0.000 1.142 216 E HN 0.813 nan 8.360 nan 0.000 0.408 217 L N 1.391 122.303 121.223 -0.519 0.000 2.554 217 L HA 0.074 4.376 4.340 -0.064 0.000 0.226 217 L C -0.352 176.420 176.870 -0.165 0.000 1.137 217 L CA 0.514 55.154 54.840 -0.333 0.000 0.863 217 L CB -1.027 40.911 42.059 -0.200 0.000 0.985 217 L HN 0.726 nan 8.230 nan 0.000 0.451 218 D N -5.057 115.246 120.400 -0.162 0.000 3.225 218 D HA -0.045 4.557 4.640 -0.064 0.000 0.295 218 D C -0.156 176.080 176.300 -0.106 0.000 1.051 218 D CA -0.719 53.219 54.000 -0.104 0.000 0.715 218 D CB 0.270 41.028 40.800 -0.069 0.000 1.500 218 D HN -0.390 nan 8.370 nan 0.000 0.483 219 K N -0.373 119.974 120.400 -0.089 0.000 2.589 219 K HA 0.034 4.316 4.320 -0.064 0.000 0.195 219 K C 0.680 177.239 176.600 -0.068 0.000 1.042 219 K CA 0.871 57.104 56.287 -0.090 0.000 0.940 219 K CB -0.425 32.023 32.500 -0.086 0.000 0.776 219 K HN 0.330 nan 8.250 nan 0.000 0.487 220 N N -0.449 118.211 118.700 -0.067 0.000 2.210 220 N HA 0.065 4.766 4.740 -0.064 0.000 0.203 220 N C -0.876 174.573 175.510 -0.101 0.000 1.175 220 N CA 0.086 53.099 53.050 -0.062 0.000 0.894 220 N CB 0.657 39.103 38.487 -0.069 0.000 1.041 220 N HN 0.060 nan 8.380 nan 0.000 0.506 221 N N 0.930 119.566 118.700 -0.107 0.000 2.478 221 N HA 0.263 4.965 4.740 -0.064 0.000 0.291 221 N C -1.094 174.298 175.510 -0.196 0.000 1.090 221 N CA -0.287 52.673 53.050 -0.149 0.000 0.911 221 N CB 2.536 40.971 38.487 -0.087 0.000 1.546 221 N HN 0.156 nan 8.380 nan 0.000 0.500 222 R N 0.594 120.922 120.500 -0.286 0.000 2.774 222 R HA 0.594 4.896 4.340 -0.064 0.000 0.272 222 R C -1.577 174.386 176.300 -0.562 0.000 1.000 222 R CA -0.739 55.161 56.100 -0.333 0.000 0.906 222 R CB 1.497 31.644 30.300 -0.255 0.000 1.227 222 R HN 0.278 nan 8.270 nan 0.000 0.468 223 Y N -0.435 119.766 120.300 -0.165 0.000 2.602 223 Y HA 0.836 5.349 4.550 -0.063 0.000 0.342 223 Y C -0.248 175.612 175.900 -0.067 0.000 1.029 223 Y CA -0.574 57.482 58.100 -0.073 0.000 1.080 223 Y CB 2.834 41.293 38.460 -0.002 0.000 1.284 223 Y HN 0.986 nan 8.280 nan 0.000 0.485 224 A N 1.168 124.067 122.820 0.131 0.000 2.609 224 A HA 0.812 5.094 4.320 -0.064 0.000 0.291 224 A C -2.501 175.160 177.584 0.129 0.000 1.096 224 A CA -0.627 51.455 52.037 0.075 0.000 0.684 224 A CB 1.864 20.871 19.000 0.013 0.000 1.282 224 A HN 0.687 nan 8.150 nan 0.000 0.412 225 L N 1.113 122.418 121.223 0.136 0.000 2.541 225 L HA 0.693 4.995 4.340 -0.064 0.000 0.266 225 L C -0.129 176.872 176.870 0.218 0.000 0.966 225 L CA 0.351 55.314 54.840 0.206 0.000 0.871 225 L CB 1.708 43.906 42.059 0.231 0.000 1.232 225 L HN 1.095 nan 8.230 nan 0.000 0.408 226 T N 1.336 116.017 114.554 0.212 0.000 2.950 226 T HA 0.721 5.032 4.350 -0.064 0.000 0.288 226 T C -1.057 173.735 174.700 0.154 0.000 1.035 226 T CA -0.598 61.594 62.100 0.154 0.000 1.028 226 T CB 1.788 70.694 68.868 0.063 0.000 1.109 226 T HN 0.563 nan 8.240 nan 0.000 0.514 227 Y N 0.286 120.499 120.300 -0.145 0.000 2.433 227 Y HA 0.645 5.157 4.550 -0.064 0.000 0.337 227 Y C -0.849 174.759 175.900 -0.487 0.000 1.026 227 Y CA -1.251 56.573 58.100 -0.461 0.000 1.037 227 Y CB 1.875 40.003 38.460 -0.554 0.000 1.245 227 Y HN 0.980 nan 8.280 nan 0.000 0.443 228 R N 4.068 123.746 120.500 -1.371 0.000 2.439 228 R HA 0.557 4.859 4.340 -0.064 0.000 0.310 228 R C -0.843 174.520 176.300 -1.562 0.000 0.955 228 R CA -0.553 54.865 56.100 -1.138 0.000 0.853 228 R CB 1.393 31.320 30.300 -0.622 0.000 1.171 228 R HN 0.772 nan 8.270 nan 0.000 0.449 229 S N 2.308 117.176 115.700 -1.387 0.000 2.592 229 S HA 0.050 4.482 4.470 -0.064 0.000 0.271 229 S C -0.028 174.219 174.600 -0.589 0.000 1.326 229 S CA -0.570 57.002 58.200 -1.047 0.000 1.024 229 S CB 0.962 63.480 63.200 -1.136 0.000 0.921 229 S HN 0.711 nan 8.310 nan 0.000 0.527 230 E N 1.337 121.316 120.200 -0.368 0.000 2.404 230 E HA 0.317 4.629 4.350 -0.064 0.000 0.261 230 E C -1.274 175.202 176.600 -0.207 0.000 1.074 230 E CA -0.369 55.871 56.400 -0.268 0.000 0.917 230 E CB 0.624 30.238 29.700 -0.144 0.000 0.965 230 E HN 0.471 nan 8.360 nan 0.000 0.433 231 V N 4.921 124.704 119.914 -0.218 0.000 2.419 231 V HA 0.228 4.309 4.120 -0.064 0.000 0.287 231 V C -0.598 175.422 176.094 -0.124 0.000 1.017 231 V CA -0.796 61.408 62.300 -0.160 0.000 0.844 231 V CB 1.449 33.139 31.823 -0.223 0.000 1.011 231 V HN 0.619 nan 8.190 nan 0.000 0.429 232 K N 5.374 125.749 120.400 -0.041 0.000 2.234 232 K HA 0.659 4.941 4.320 -0.064 0.000 0.282 232 K C -0.839 175.758 176.600 -0.004 0.000 1.039 232 K CA -0.267 56.014 56.287 -0.010 0.000 0.928 232 K CB 1.641 34.160 32.500 0.032 0.000 1.039 232 K HN 0.534 nan 8.250 nan 0.000 0.470 233 I N 3.161 123.725 120.570 -0.010 0.000 2.410 233 I HA 0.174 4.306 4.170 -0.064 0.000 0.286 233 I C -0.686 175.430 176.117 -0.001 0.000 1.009 233 I CA -0.757 60.503 61.300 -0.067 0.000 1.111 233 I CB 1.714 39.622 38.000 -0.153 0.000 1.262 233 I HN 0.472 nan 8.210 nan 0.000 0.443 234 D N 6.974 127.350 120.400 -0.039 0.000 2.303 234 D HA 0.421 5.023 4.640 -0.064 0.000 0.236 234 D C -0.491 175.803 176.300 -0.009 0.000 1.068 234 D CA -0.115 53.924 54.000 0.065 0.000 0.830 234 D CB 1.979 42.822 40.800 0.071 0.000 1.109 234 D HN 0.082 nan 8.370 nan 0.000 0.496 268 T N 4.813 119.430 114.554 0.104 0.000 2.809 268 T HA 0.501 4.812 4.350 -0.064 0.000 0.296 268 T C -0.823 173.949 174.700 0.120 0.000 1.015 268 T CA -0.245 61.947 62.100 0.153 0.000 0.954 268 T CB 1.126 70.052 68.868 0.097 0.000 0.950 268 T HN 0.408 nan 8.240 nan 0.000 0.450 269 L N 4.574 125.917 121.223 0.200 0.000 2.275 269 L HA 0.514 4.816 4.340 -0.064 0.000 0.288 269 L C -0.393 176.506 176.870 0.048 0.000 1.046 269 L CA -0.179 54.733 54.840 0.120 0.000 0.805 269 L CB 0.508 42.685 42.059 0.196 0.000 1.193 269 L HN 0.522 nan 8.230 nan 0.000 0.426 270 N N 5.642 124.344 118.700 0.004 0.000 2.446 270 N HA 0.408 5.110 4.740 -0.064 0.000 0.265 270 N C -1.152 174.256 175.510 -0.170 0.000 0.975 270 N CA -0.676 52.336 53.050 -0.063 0.000 0.928 270 N CB 1.368 39.839 38.487 -0.027 0.000 1.160 270 N HN 0.557 nan 8.380 nan 0.000 0.495 271 L N 3.953 124.980 121.223 -0.328 0.000 2.349 271 L HA 0.376 4.678 4.340 -0.064 0.000 0.275 271 L C -1.978 174.544 176.870 -0.580 0.000 1.115 271 L CA -1.741 52.708 54.840 -0.652 0.000 0.820 271 L CB 0.602 42.149 42.059 -0.854 0.000 1.135 271 L HN 0.263 nan 8.230 nan 0.000 0.445 272 P HA 0.072 nan 4.420 nan 0.000 0.272 272 P C -1.065 175.915 177.300 -0.533 0.000 1.223 272 P CA -0.539 62.135 63.100 -0.711 0.000 0.784 272 P CB 0.379 31.251 31.700 -1.379 0.000 0.923 273 E N 1.899 121.854 120.200 -0.407 0.000 2.349 273 E HA 0.507 4.819 4.350 -0.064 0.000 0.262 273 E C -0.329 176.034 176.600 -0.395 0.000 1.088 273 E CA -0.728 55.415 56.400 -0.430 0.000 0.899 273 E CB 0.805 30.330 29.700 -0.291 0.000 1.044 273 E HN 0.359 nan 8.360 nan 0.000 0.420 274 M N 1.630 120.926 119.600 -0.507 0.000 2.593 274 M HA 0.469 4.911 4.480 -0.064 0.000 0.290 274 M C -2.005 174.166 176.300 -0.215 0.000 1.244 274 M CA -0.631 54.503 55.300 -0.276 0.000 0.857 274 M CB 1.975 34.416 32.600 -0.265 0.000 1.738 274 M HN 0.638 nan 8.290 nan 0.000 0.461 275 W N 1.941 123.284 121.300 0.071 0.000 3.032 275 W HA 0.586 5.208 4.660 -0.063 0.000 0.335 275 W C -1.325 175.268 176.519 0.122 0.000 1.154 275 W CA -0.295 57.154 57.345 0.174 0.000 1.204 275 W CB 2.088 31.715 29.460 0.278 0.000 1.416 275 W HN 0.705 nan 8.180 nan 0.000 0.521 276 E N 1.733 122.166 120.200 0.388 0.000 2.363 276 E HA 0.477 4.789 4.350 -0.064 0.000 0.281 276 E C -2.028 174.705 176.600 0.221 0.000 0.953 276 E CA -0.407 56.138 56.400 0.241 0.000 0.778 276 E CB 2.400 32.174 29.700 0.124 0.000 1.220 276 E HN 0.082 nan 8.360 nan 0.000 0.431 277 V N 2.082 122.109 119.914 0.188 0.000 2.588 277 V HA 0.655 4.736 4.120 -0.064 0.000 0.304 277 V C -0.672 175.524 176.094 0.168 0.000 1.042 277 V CA -0.665 61.743 62.300 0.181 0.000 0.877 277 V CB 1.672 33.604 31.823 0.182 0.000 0.996 277 V HN 0.675 nan 8.190 nan 0.000 0.425 278 S N 1.889 117.669 115.700 0.133 0.000 2.569 278 S HA 0.927 5.359 4.470 -0.064 0.000 0.280 278 S C -0.105 174.441 174.600 -0.090 0.000 1.111 278 S CA -0.643 57.582 58.200 0.042 0.000 0.887 278 S CB 2.230 65.420 63.200 -0.016 0.000 1.095 278 S HN 1.227 nan 8.310 nan 0.000 0.476 279 G N 0.433 108.978 108.800 -0.425 0.000 2.638 279 G HA2 0.600 4.522 3.960 -0.064 0.000 0.302 279 G HA3 0.600 4.522 3.960 -0.064 0.000 0.302 279 G C -2.228 172.178 174.900 -0.823 0.000 1.365 279 G CA -0.526 44.058 45.100 -0.859 0.000 0.987 279 G HN 0.543 nan 8.290 nan 0.000 0.495 280 Y N 2.172 122.032 120.300 -0.733 0.000 2.350 280 Y HA 0.569 5.081 4.550 -0.063 0.000 0.338 280 Y C -0.859 174.860 175.900 -0.303 0.000 0.961 280 Y CA -1.557 56.303 58.100 -0.400 0.000 1.100 280 Y CB 1.835 40.124 38.460 -0.285 0.000 1.179 280 Y HN 0.410 nan 8.280 nan 0.000 0.454 281 N N 5.686 123.980 118.700 -0.678 0.000 2.491 281 N HA 0.196 4.898 4.740 -0.064 0.000 0.274 281 N C -0.688 174.497 175.510 -0.542 0.000 1.023 281 N CA -0.654 52.124 53.050 -0.452 0.000 0.902 281 N CB 1.678 40.094 38.487 -0.119 0.000 1.267 281 N HN 0.509 nan 8.380 nan 0.000 0.503 282 R N 2.679 122.888 120.500 -0.485 0.000 4.680 282 R HA 0.127 4.428 4.340 -0.064 0.000 0.222 282 R C 0.789 177.044 176.300 -0.074 0.000 1.803 282 R CA -0.250 55.687 56.100 -0.272 0.000 1.560 282 R CB -1.091 29.108 30.300 -0.168 0.000 1.412 282 R HN 0.384 nan 8.270 nan 0.000 0.815 283 V N -0.052 119.842 119.914 -0.033 0.000 2.592 283 V HA -0.270 3.812 4.120 -0.064 0.000 0.262 283 V C 0.867 177.010 176.094 0.081 0.000 1.108 283 V CA 2.311 64.630 62.300 0.031 0.000 1.121 283 V CB -0.520 31.333 31.823 0.050 0.000 0.689 283 V HN 0.562 nan 8.190 nan 0.000 0.479 284 D N -3.873 116.608 120.400 0.134 0.000 2.622 284 D HA 0.285 4.887 4.640 -0.064 0.000 0.255 284 D C -2.441 173.937 176.300 0.130 0.000 1.246 284 D CA -1.210 52.886 54.000 0.160 0.000 0.795 284 D CB 1.665 42.640 40.800 0.292 0.000 1.369 284 D HN -0.254 nan 8.370 nan 0.000 0.425 285 P HA -0.095 nan 4.420 nan 0.000 0.218 285 P C 0.419 177.732 177.300 0.022 0.000 1.148 285 P CA 1.480 64.586 63.100 0.010 0.000 0.822 285 P CB 0.171 31.869 31.700 -0.004 0.000 0.784 286 Q N -3.715 116.148 119.800 0.106 0.000 2.281 286 Q HA 0.081 4.383 4.340 -0.064 0.000 0.215 286 Q C -0.231 175.820 176.000 0.085 0.000 0.867 286 Q CA 0.054 55.887 55.803 0.051 0.000 0.940 286 Q CB 0.273 28.962 28.738 -0.081 0.000 1.111 286 Q HN 0.279 nan 8.270 nan 0.000 0.513 287 W N 0.093 121.597 121.300 0.340 0.000 2.702 287 W HA 0.711 5.334 4.660 -0.062 0.000 0.331 287 W C -0.601 176.049 176.519 0.218 0.000 1.049 287 W CA -0.763 56.766 57.345 0.306 0.000 1.230 287 W CB 1.572 31.146 29.460 0.190 0.000 1.408 287 W HN -0.171 nan 8.180 nan 0.000 0.492 288 A N 2.842 125.965 122.820 0.505 0.000 2.566 288 A HA 0.930 5.212 4.320 -0.064 0.000 0.292 288 A C -1.666 176.063 177.584 0.242 0.000 1.112 288 A CA -0.754 51.444 52.037 0.269 0.000 0.707 288 A CB 1.387 20.574 19.000 0.312 0.000 1.302 288 A HN 0.604 nan 8.150 nan 0.000 0.409 289 I N 1.658 122.275 120.570 0.078 0.000 2.647 289 I HA 0.475 4.607 4.170 -0.064 0.000 0.295 289 I C -1.120 175.032 176.117 0.059 0.000 1.078 289 I CA -0.663 60.638 61.300 0.001 0.000 1.048 289 I CB 2.346 40.401 38.000 0.093 0.000 1.239 289 I HN 0.824 nan 8.210 nan 0.000 0.421 290 H N 5.059 124.182 119.070 0.088 0.000 2.894 290 H HA 0.663 5.181 4.556 -0.063 0.000 0.367 290 H C -1.732 173.598 175.328 0.002 0.000 1.144 290 H CA -0.951 55.043 56.048 -0.090 0.000 1.180 290 H CB 1.628 31.424 29.762 0.057 0.000 1.758 290 H HN 0.572 nan 8.280 nan 0.000 0.541 291 Y N -0.637 119.747 120.300 0.140 0.000 2.677 291 Y HA 0.618 5.130 4.550 -0.063 0.000 0.334 291 Y C -1.103 174.857 175.900 0.099 0.000 1.196 291 Y CA -1.002 57.153 58.100 0.091 0.000 1.059 291 Y CB 1.193 39.691 38.460 0.063 0.000 1.315 291 Y HN 0.923 nan 8.280 nan 0.000 0.455 292 S N 1.166 117.039 115.700 0.288 0.000 2.567 292 S HA 0.741 5.173 4.470 -0.064 0.000 0.270 292 S C -2.346 172.370 174.600 0.192 0.000 1.152 292 S CA -0.783 57.543 58.200 0.211 0.000 0.835 292 S CB 2.096 65.364 63.200 0.114 0.000 1.115 292 S HN 1.271 nan 8.310 nan 0.000 0.459 293 L N 1.357 122.689 121.223 0.182 0.000 2.376 293 L HA 0.931 5.233 4.340 -0.064 0.000 0.275 293 L C -0.586 176.392 176.870 0.180 0.000 0.987 293 L CA -0.333 54.613 54.840 0.178 0.000 0.828 293 L CB 1.329 43.479 42.059 0.153 0.000 1.249 293 L HN 1.227 nan 8.230 nan 0.000 0.409 294 A N 4.204 127.137 122.820 0.188 0.000 2.365 294 A HA 0.688 4.969 4.320 -0.064 0.000 0.318 294 A C -1.997 175.753 177.584 0.275 0.000 1.091 294 A CA -0.447 51.704 52.037 0.190 0.000 0.763 294 A CB 1.005 20.054 19.000 0.082 0.000 1.248 294 A HN 0.723 nan 8.150 nan 0.000 0.442 295 Y N 0.934 121.345 120.300 0.186 0.000 2.409 295 Y HA 0.686 5.198 4.550 -0.064 0.000 0.343 295 Y C -0.350 175.670 175.900 0.200 0.000 0.973 295 Y CA -0.162 58.064 58.100 0.211 0.000 1.064 295 Y CB 2.263 40.848 38.460 0.208 0.000 1.207 295 Y HN 0.624 nan 8.280 nan 0.000 0.452 296 T N 3.905 118.002 114.554 -0.761 0.000 2.952 296 T HA 0.405 4.717 4.350 -0.064 0.000 0.305 296 T C -1.449 172.866 174.700 -0.643 0.000 1.064 296 T CA -0.927 60.840 62.100 -0.556 0.000 1.008 296 T CB 1.011 69.702 68.868 -0.295 0.000 1.078 296 T HN 0.582 nan 8.240 nan 0.000 0.459 297 S N 1.478 116.967 115.700 -0.352 0.000 2.669 297 S HA 0.336 4.768 4.470 -0.064 0.000 0.315 297 S C -0.511 174.097 174.600 0.013 0.000 1.106 297 S CA -0.973 57.212 58.200 -0.025 0.000 1.107 297 S CB 0.279 63.596 63.200 0.195 0.000 0.990 297 S HN 0.753 nan 8.310 nan 0.000 0.471 298 W N 3.642 124.921 121.300 -0.035 0.000 3.314 298 W HA 0.299 4.921 4.660 -0.064 0.000 0.413 298 W C 1.153 177.674 176.519 0.003 0.000 1.007 298 W CA 0.041 57.373 57.345 -0.022 0.000 1.881 298 W CB -1.752 27.691 29.460 -0.028 0.000 0.928 298 W HN 1.028 nan 8.180 nan 0.000 0.818 323 D N -0.456 120.032 120.400 0.146 0.000 2.783 323 D HA 0.656 5.258 4.640 -0.064 0.000 0.253 323 D C -1.741 174.634 176.300 0.125 0.000 1.206 323 D CA -0.902 53.210 54.000 0.187 0.000 0.740 323 D CB 1.084 42.002 40.800 0.198 0.000 1.313 323 D HN 0.627 nan 8.370 nan 0.000 0.427 324 A N 0.078 122.952 122.820 0.089 0.000 2.569 324 A HA 0.859 5.140 4.320 -0.064 0.000 0.290 324 A C -1.797 175.846 177.584 0.098 0.000 1.136 324 A CA -0.953 51.123 52.037 0.065 0.000 0.710 324 A CB 1.202 20.188 19.000 -0.024 0.000 1.303 324 A HN 1.128 nan 8.150 nan 0.000 0.413 325 Y N -0.936 119.358 120.300 -0.009 0.000 2.609 325 Y HA 0.888 5.400 4.550 -0.064 0.000 0.342 325 Y C -0.600 175.243 175.900 -0.094 0.000 1.058 325 Y CA -1.092 57.023 58.100 0.024 0.000 1.055 325 Y CB 1.407 39.953 38.460 0.143 0.000 1.292 325 Y HN 0.855 nan 8.280 nan 0.000 0.476 326 R N 2.929 123.498 120.500 0.115 0.000 2.686 326 R HA 0.693 4.995 4.340 -0.064 0.000 0.283 326 R C -2.209 174.167 176.300 0.127 0.000 0.978 326 R CA -0.827 55.227 56.100 -0.077 0.000 0.897 326 R CB 1.876 32.090 30.300 -0.143 0.000 1.192 326 R HN 0.940 nan 8.270 nan 0.000 0.457 327 I N 2.791 123.420 120.570 0.099 0.000 2.533 327 I HA 0.664 4.796 4.170 -0.064 0.000 0.290 327 I C -1.563 174.615 176.117 0.102 0.000 1.056 327 I CA -0.355 61.059 61.300 0.190 0.000 1.057 327 I CB 1.950 40.160 38.000 0.350 0.000 1.240 327 I HN 0.862 nan 8.210 nan 0.000 0.423 328 A N 7.854 130.735 122.820 0.102 0.000 2.520 328 A HA 0.763 5.044 4.320 -0.064 0.000 0.298 328 A C -2.112 175.556 177.584 0.139 0.000 1.051 328 A CA -0.526 51.553 52.037 0.071 0.000 0.690 328 A CB 2.017 21.006 19.000 -0.018 0.000 1.281 328 A HN 0.700 nan 8.150 nan 0.000 0.402 329 L N 1.856 123.153 121.223 0.122 0.000 2.431 329 L HA 0.908 5.209 4.340 -0.064 0.000 0.266 329 L C -0.086 176.822 176.870 0.064 0.000 0.978 329 L CA -0.141 54.778 54.840 0.133 0.000 0.822 329 L CB 2.206 44.322 42.059 0.095 0.000 1.310 329 L HN 1.151 nan 8.230 nan 0.000 0.409 330 G N 0.689 109.469 108.800 -0.034 0.000 2.649 330 G HA2 0.580 4.502 3.960 -0.064 0.000 0.290 330 G HA3 0.580 4.502 3.960 -0.064 0.000 0.290 330 G C -1.605 172.991 174.900 -0.507 0.000 1.426 330 G CA -0.121 44.899 45.100 -0.134 0.000 0.794 330 G HN 0.613 nan 8.290 nan 0.000 0.483 331 T N -1.348 113.051 114.554 -0.257 0.000 2.993 331 T HA 0.688 4.999 4.350 -0.064 0.000 0.312 331 T C -0.589 174.292 174.700 0.301 0.000 1.115 331 T CA -0.259 61.778 62.100 -0.106 0.000 1.027 331 T CB 1.775 70.692 68.868 0.081 0.000 1.116 331 T HN 0.610 nan 8.240 nan 0.000 0.464 332 T N 3.439 118.297 114.554 0.505 0.000 2.952 332 T HA 0.654 4.966 4.350 -0.064 0.000 0.286 332 T C -1.781 173.022 174.700 0.173 0.000 1.024 332 T CA -0.486 61.767 62.100 0.255 0.000 1.029 332 T CB 1.123 69.998 68.868 0.011 0.000 1.094 332 T HN 0.645 nan 8.240 nan 0.000 0.515 333 Y N 1.491 121.623 120.300 -0.281 0.000 2.332 333 Y HA 0.422 4.935 4.550 -0.063 0.000 0.325 333 Y C -1.868 173.791 175.900 -0.401 0.000 1.054 333 Y CA -1.901 55.910 58.100 -0.481 0.000 1.119 333 Y CB 0.752 38.842 38.460 -0.617 0.000 1.168 333 Y HN 0.648 nan 8.280 nan 0.000 0.439 334 Y N 7.736 127.783 120.300 -0.423 0.000 2.817 334 Y HA 0.130 4.641 4.550 -0.065 0.000 0.339 334 Y C 1.159 176.741 175.900 -0.531 0.000 1.281 334 Y CA -0.544 57.329 58.100 -0.378 0.000 1.564 334 Y CB -0.473 37.853 38.460 -0.223 0.000 1.628 334 Y HN 0.813 nan 8.280 nan 0.000 0.489 335 Y N 2.101 121.977 120.300 -0.706 0.000 2.029 335 Y HA -0.351 4.160 4.550 -0.065 0.000 0.269 335 Y C 0.611 176.399 175.900 -0.187 0.000 1.201 335 Y CA 2.046 59.831 58.100 -0.524 0.000 1.115 335 Y CB 0.133 38.543 38.460 -0.083 0.000 0.945 335 Y HN 0.600 nan 8.280 nan 0.000 0.497 336 D N -3.996 116.367 120.400 -0.061 0.000 2.838 336 D HA 0.106 4.708 4.640 -0.064 0.000 0.334 336 D C 0.272 176.534 176.300 -0.062 0.000 1.315 336 D CA 0.041 53.971 54.000 -0.117 0.000 0.917 336 D CB -0.164 40.572 40.800 -0.107 0.000 1.435 336 D HN 0.001 nan 8.370 nan 0.000 0.517 337 D N -0.575 119.772 120.400 -0.089 0.000 2.221 337 D HA -0.143 4.459 4.640 -0.064 0.000 0.204 337 D C 0.859 177.023 176.300 -0.227 0.000 0.982 337 D CA 1.087 55.007 54.000 -0.132 0.000 0.857 337 D CB -0.017 40.714 40.800 -0.115 0.000 0.934 337 D HN 0.383 nan 8.370 nan 0.000 0.475 338 N N -0.423 118.118 118.700 -0.265 0.000 2.319 338 N HA -0.034 4.667 4.740 -0.064 0.000 0.189 338 N C 0.440 175.509 175.510 -0.735 0.000 1.042 338 N CA 0.200 52.860 53.050 -0.651 0.000 0.879 338 N CB -0.082 37.972 38.487 -0.721 0.000 1.052 338 N HN 0.102 nan 8.380 nan 0.000 0.446 339 W N 2.030 123.214 121.300 -0.194 0.000 2.202 339 W HA 0.263 4.887 4.660 -0.059 0.000 0.332 339 W C -0.131 176.119 176.519 -0.448 0.000 1.263 339 W CA 0.062 57.224 57.345 -0.306 0.000 1.223 339 W CB 0.806 30.190 29.460 -0.126 0.000 1.128 339 W HN -0.179 nan 8.180 nan 0.000 0.573 340 T N 2.543 116.764 114.554 -0.556 0.000 3.041 340 T HA 0.511 4.823 4.350 -0.064 0.000 0.321 340 T C -1.411 172.788 174.700 -0.835 0.000 1.184 340 T CA -0.875 60.883 62.100 -0.570 0.000 1.050 340 T CB 0.839 69.469 68.868 -0.396 0.000 1.159 340 T HN 0.065 nan 8.240 nan 0.000 0.469 341 F N 1.977 121.887 119.950 -0.067 0.000 2.551 341 F HA 0.737 5.226 4.527 -0.062 0.000 0.316 341 F C 0.400 176.216 175.800 0.027 0.000 1.089 341 F CA -1.144 56.876 58.000 0.034 0.000 0.915 341 F CB 2.085 41.162 39.000 0.129 0.000 1.186 341 F HN 0.463 nan 8.300 nan 0.000 0.456 342 R N 0.388 121.024 120.500 0.226 0.000 2.621 342 R HA 0.853 5.155 4.340 -0.064 0.000 0.284 342 R C -1.665 174.747 176.300 0.186 0.000 0.998 342 R CA -0.794 55.417 56.100 0.185 0.000 0.895 342 R CB 1.955 32.314 30.300 0.099 0.000 1.195 342 R HN 0.542 nan 8.270 nan 0.000 0.450 343 T N 0.695 115.363 114.554 0.190 0.000 2.907 343 T HA 0.809 5.121 4.350 -0.064 0.000 0.292 343 T C -0.597 174.182 174.700 0.131 0.000 1.043 343 T CA -0.758 61.432 62.100 0.149 0.000 1.003 343 T CB 2.011 70.960 68.868 0.135 0.000 1.084 343 T HN 0.822 nan 8.240 nan 0.000 0.483 344 G N 0.919 109.789 108.800 0.117 0.000 2.742 344 G HA2 0.655 4.577 3.960 -0.064 0.000 0.296 344 G HA3 0.655 4.577 3.960 -0.064 0.000 0.296 344 G C -2.068 172.909 174.900 0.129 0.000 1.436 344 G CA -0.488 44.675 45.100 0.106 0.000 0.928 344 G HN 0.582 nan 8.290 nan 0.000 0.520 345 I N 0.687 121.330 120.570 0.123 0.000 2.647 345 I HA 0.853 4.985 4.170 -0.064 0.000 0.295 345 I C 0.198 176.403 176.117 0.147 0.000 1.078 345 I CA -0.518 60.886 61.300 0.172 0.000 1.048 345 I CB 2.251 40.344 38.000 0.155 0.000 1.239 345 I HN 0.948 nan 8.210 nan 0.000 0.421 346 A N 4.421 127.356 122.820 0.193 0.000 2.612 346 A HA 0.869 5.150 4.320 -0.064 0.000 0.293 346 A C -2.025 175.671 177.584 0.187 0.000 1.075 346 A CA -0.505 51.561 52.037 0.048 0.000 0.680 346 A CB 1.510 20.296 19.000 -0.356 0.000 1.279 346 A HN 0.556 nan 8.150 nan 0.000 0.411 347 F N 1.787 121.674 119.950 -0.106 0.000 2.573 347 F HA 0.628 5.117 4.527 -0.064 0.000 0.316 347 F C -1.805 173.813 175.800 -0.302 0.000 1.148 347 F CA -1.253 56.583 58.000 -0.273 0.000 0.940 347 F CB 2.044 40.865 39.000 -0.297 0.000 1.214 347 F HN 0.549 nan 8.300 nan 0.000 0.448 348 D N 3.791 123.553 120.400 -1.064 0.000 2.462 348 D HA 0.230 4.831 4.640 -0.064 0.000 0.245 348 D C -0.972 174.542 176.300 -1.310 0.000 1.122 348 D CA -0.486 52.906 54.000 -1.014 0.000 0.864 348 D CB 1.299 41.840 40.800 -0.431 0.000 1.098 348 D HN 0.506 nan 8.370 nan 0.000 0.541 349 D N 1.104 120.532 120.400 -1.620 0.000 2.455 349 D HA 0.113 4.715 4.640 -0.064 0.000 0.241 349 D C -0.174 175.813 176.300 -0.523 0.000 1.138 349 D CA 0.045 53.418 54.000 -1.046 0.000 0.877 349 D CB 0.953 41.138 40.800 -1.025 0.000 1.187 349 D HN 0.169 nan 8.370 nan 0.000 0.451 350 S N 2.901 118.411 115.700 -0.317 0.000 2.549 350 S HA 0.233 4.665 4.470 -0.064 0.000 0.283 350 S C -1.759 172.726 174.600 -0.191 0.000 1.320 350 S CA -1.176 56.884 58.200 -0.233 0.000 1.058 350 S CB 0.917 64.013 63.200 -0.173 0.000 0.882 350 S HN 0.420 nan 8.310 nan 0.000 0.498 351 P HA 0.186 nan 4.420 nan 0.000 0.255 351 P C -0.869 176.262 177.300 -0.281 0.000 1.248 351 P CA 0.115 63.035 63.100 -0.299 0.000 0.807 351 P CB 0.193 31.473 31.700 -0.700 0.000 1.150 352 V N 1.250 121.022 119.914 -0.237 0.000 2.384 352 V HA 0.356 4.438 4.120 -0.064 0.000 0.287 352 V C -2.380 173.658 176.094 -0.093 0.000 1.020 352 V CA -2.471 59.725 62.300 -0.174 0.000 0.850 352 V CB 1.350 33.055 31.823 -0.197 0.000 0.987 352 V HN -0.125 nan 8.190 nan 0.000 0.436 353 P HA 0.084 nan 4.420 nan 0.000 0.265 353 P C 0.804 178.094 177.300 -0.016 0.000 1.193 353 P CA 0.001 63.089 63.100 -0.021 0.000 0.765 353 P CB 0.700 32.395 31.700 -0.007 0.000 0.823 354 A N 3.230 126.050 122.820 -0.001 0.000 2.298 354 A HA -0.221 4.061 4.320 -0.064 0.000 0.215 354 A C 1.484 179.077 177.584 0.016 0.000 1.193 354 A CA 1.863 53.906 52.037 0.008 0.000 0.697 354 A CB -0.820 18.192 19.000 0.021 0.000 0.774 354 A HN 0.684 nan 8.150 nan 0.000 0.492 355 Q N -2.532 117.274 119.800 0.011 0.000 2.179 355 Q HA 0.190 4.492 4.340 -0.064 0.000 0.244 355 Q C 0.579 176.587 176.000 0.013 0.000 0.808 355 Q CA 0.754 56.569 55.803 0.020 0.000 0.955 355 Q CB -0.794 27.957 28.738 0.023 0.000 1.141 355 Q HN 0.541 nan 8.270 nan 0.000 0.485 356 N N 0.524 119.221 118.700 -0.006 0.000 2.321 356 N HA 0.260 4.962 4.740 -0.064 0.000 0.242 356 N C -0.412 175.074 175.510 -0.040 0.000 1.141 356 N CA -0.263 52.776 53.050 -0.018 0.000 0.864 356 N CB 0.530 39.002 38.487 -0.025 0.000 1.100 356 N HN 0.125 nan 8.380 nan 0.000 0.510 357 R N 0.183 120.663 120.500 -0.033 0.000 2.611 357 R HA 0.381 4.683 4.340 -0.064 0.000 0.243 357 R C 0.033 176.301 176.300 -0.054 0.000 1.260 357 R CA -0.178 55.889 56.100 -0.055 0.000 1.095 357 R CB 0.589 30.864 30.300 -0.041 0.000 1.259 357 R HN 0.063 nan 8.270 nan 0.000 0.575 358 S N -1.293 114.361 115.700 -0.078 0.000 2.579 358 S HA 0.114 4.546 4.470 -0.064 0.000 0.290 358 S C 0.547 175.061 174.600 -0.144 0.000 1.123 358 S CA -0.915 57.219 58.200 -0.109 0.000 0.894 358 S CB 0.395 63.536 63.200 -0.099 0.000 1.095 358 S HN 0.750 nan 8.310 nan 0.000 0.450 359 I N 0.071 120.489 120.570 -0.255 0.000 2.614 359 I HA 0.005 4.137 4.170 -0.064 0.000 0.258 359 I C 2.169 178.261 176.117 -0.041 0.000 1.189 359 I CA 1.569 62.739 61.300 -0.216 0.000 1.462 359 I CB -0.522 37.189 38.000 -0.482 0.000 1.092 359 I HN 0.664 nan 8.210 nan 0.000 0.442 360 S N 1.749 117.401 115.700 -0.081 0.000 2.359 360 S HA -0.011 4.421 4.470 -0.064 0.000 0.224 360 S C 1.121 175.713 174.600 -0.013 0.000 1.035 360 S CA 0.933 59.130 58.200 -0.006 0.000 1.018 360 S CB -0.463 62.690 63.200 -0.078 0.000 0.876 360 S HN 0.475 nan 8.310 nan 0.000 0.448 361 I N 3.599 124.133 120.570 -0.061 0.000 2.361 361 I HA 0.302 4.434 4.170 -0.064 0.000 0.282 361 I C -2.406 173.656 176.117 -0.092 0.000 1.075 361 I CA -2.302 58.953 61.300 -0.075 0.000 1.205 361 I CB 1.569 39.512 38.000 -0.094 0.000 1.406 361 I HN 0.181 nan 8.210 nan 0.000 0.481 362 P HA 0.158 nan 4.420 nan 0.000 0.270 362 P C -1.318 175.912 177.300 -0.117 0.000 1.242 362 P CA 0.200 63.239 63.100 -0.103 0.000 0.768 362 P CB 0.552 32.188 31.700 -0.107 0.000 0.820 363 D N 1.718 122.042 120.400 -0.128 0.000 2.706 363 D HA 0.452 5.053 4.640 -0.064 0.000 0.227 363 D C -1.420 174.794 176.300 -0.142 0.000 1.233 363 D CA -0.664 53.248 54.000 -0.147 0.000 0.768 363 D CB 1.260 41.953 40.800 -0.178 0.000 1.490 363 D HN 0.469 nan 8.370 nan 0.000 0.458 364 Q N 0.312 120.021 119.800 -0.153 0.000 2.837 364 Q HA 0.232 4.534 4.340 -0.064 0.000 0.239 364 Q C -1.813 174.096 176.000 -0.152 0.000 1.001 364 Q CA -1.011 54.713 55.803 -0.131 0.000 0.960 364 Q CB 0.507 29.186 28.738 -0.098 0.000 1.923 364 Q HN 0.355 nan 8.270 nan 0.000 0.471 365 D N 3.117 123.442 120.400 -0.124 0.000 3.167 365 D HA -0.088 4.514 4.640 -0.064 0.000 0.232 365 D C -0.282 175.930 176.300 -0.147 0.000 1.231 365 D CA 1.176 55.109 54.000 -0.112 0.000 0.845 365 D CB 0.199 41.079 40.800 0.134 0.000 1.157 365 D HN 0.406 nan 8.370 nan 0.000 0.576 366 R N 1.398 121.746 120.500 -0.253 0.000 2.778 366 R HA 0.722 5.024 4.340 -0.064 0.000 0.277 366 R C -0.571 175.634 176.300 -0.158 0.000 0.977 366 R CA -0.869 55.102 56.100 -0.214 0.000 0.950 366 R CB 1.278 31.473 30.300 -0.175 0.000 1.165 366 R HN 0.056 nan 8.270 nan 0.000 0.474 367 F N 0.010 120.055 119.950 0.157 0.000 2.541 367 F HA 0.564 5.053 4.527 -0.064 0.000 0.331 367 F C -0.715 175.322 175.800 0.395 0.000 1.057 367 F CA -0.462 57.765 58.000 0.378 0.000 0.975 367 F CB 1.690 40.908 39.000 0.364 0.000 1.246 367 F HN 0.351 nan 8.300 nan 0.000 0.484 368 W N 2.290 123.745 121.300 0.259 0.000 2.957 368 W HA 0.672 5.294 4.660 -0.065 0.000 0.336 368 W C -1.811 174.784 176.519 0.127 0.000 1.087 368 W CA -0.698 56.712 57.345 0.108 0.000 1.235 368 W CB 1.321 30.814 29.460 0.055 0.000 1.399 368 W HN 0.018 nan 8.180 nan 0.000 0.480 369 L N 2.875 124.282 121.223 0.306 0.000 2.341 369 L HA 0.766 5.067 4.340 -0.064 0.000 0.278 369 L C 0.058 177.055 176.870 0.212 0.000 1.005 369 L CA -0.348 54.631 54.840 0.232 0.000 0.818 369 L CB 1.874 44.053 42.059 0.200 0.000 1.259 369 L HN 0.299 nan 8.230 nan 0.000 0.418 370 S N 1.277 117.087 115.700 0.184 0.000 2.588 370 S HA 0.974 5.405 4.470 -0.064 0.000 0.275 370 S C -1.337 173.347 174.600 0.139 0.000 1.130 370 S CA -0.627 57.669 58.200 0.159 0.000 0.855 370 S CB 2.279 65.555 63.200 0.127 0.000 1.116 370 S HN 0.748 nan 8.310 nan 0.000 0.472 371 A N 0.719 123.617 122.820 0.131 0.000 2.512 371 A HA 0.805 5.087 4.320 -0.064 0.000 0.294 371 A C -0.423 177.227 177.584 0.110 0.000 1.054 371 A CA -0.295 51.821 52.037 0.132 0.000 0.756 371 A CB 1.105 20.191 19.000 0.144 0.000 1.293 371 A HN 1.117 nan 8.150 nan 0.000 0.395 372 G N -0.248 108.616 108.800 0.107 0.000 2.680 372 G HA2 0.775 4.697 3.960 -0.064 0.000 0.290 372 G HA3 0.775 4.697 3.960 -0.064 0.000 0.290 372 G C -0.924 174.035 174.900 0.099 0.000 1.355 372 G CA -0.252 44.884 45.100 0.060 0.000 0.903 372 G HN 0.968 nan 8.290 nan 0.000 0.474 373 T N -0.884 113.694 114.554 0.041 0.000 2.903 373 T HA 0.721 5.033 4.350 -0.064 0.000 0.299 373 T C -1.155 173.479 174.700 -0.109 0.000 1.093 373 T CA -0.272 61.829 62.100 0.001 0.000 1.002 373 T CB 1.966 70.955 68.868 0.201 0.000 1.127 373 T HN 0.477 nan 8.240 nan 0.000 0.488 374 T N 3.120 117.537 114.554 -0.227 0.000 2.949 374 T HA 0.403 4.714 4.350 -0.064 0.000 0.300 374 T C -1.798 172.637 174.700 -0.442 0.000 0.988 374 T CA -0.362 61.570 62.100 -0.280 0.000 0.993 374 T CB 0.450 69.156 68.868 -0.270 0.000 0.984 374 T HN 0.496 nan 8.240 nan 0.000 0.442 375 Y N 3.016 122.928 120.300 -0.647 0.000 2.330 375 Y HA 0.647 5.156 4.550 -0.068 0.000 0.336 375 Y C -0.313 175.084 175.900 -0.839 0.000 1.036 375 Y CA -1.037 56.462 58.100 -1.002 0.000 1.125 375 Y CB 0.896 38.672 38.460 -1.140 0.000 1.194 375 Y HN 0.690 nan 8.280 nan 0.000 0.469 376 A N 6.552 128.524 122.820 -1.414 0.000 2.256 376 A HA 0.376 4.658 4.320 -0.064 0.000 0.317 376 A C -0.275 176.707 177.584 -1.004 0.000 1.318 376 A CA -0.605 50.905 52.037 -0.878 0.000 0.894 376 A CB -0.394 18.281 19.000 -0.542 0.000 1.165 376 A HN 0.931 nan 8.150 nan 0.000 0.525 377 F N 1.497 121.288 119.950 -0.264 0.000 2.293 377 F HA -0.018 4.482 4.527 -0.045 0.000 0.300 377 F C 0.882 176.652 175.800 -0.051 0.000 1.086 377 F CA 1.377 59.379 58.000 0.004 0.000 1.375 377 F CB -0.128 38.977 39.000 0.175 0.000 1.045 377 F HN 0.775 nan 8.300 nan 0.000 0.516 378 N N -3.011 115.734 118.700 0.076 0.000 6.319 378 N HA 0.011 4.713 4.740 -0.064 0.000 0.120 378 N C -0.235 175.296 175.510 0.034 0.000 0.961 378 N CA -0.847 52.225 53.050 0.036 0.000 1.228 378 N CB 0.254 38.796 38.487 0.092 0.000 1.394 378 N HN -0.025 nan 8.380 nan 0.000 1.112 379 K N -0.473 119.914 120.400 -0.022 0.000 3.281 379 K HA -0.367 3.915 4.320 -0.064 0.000 0.193 379 K C 0.150 176.737 176.600 -0.022 0.000 0.917 379 K CA 2.481 58.748 56.287 -0.033 0.000 0.693 379 K CB -0.522 31.963 32.500 -0.026 0.000 1.702 379 K HN 0.669 nan 8.250 nan 0.000 0.549 380 D N -0.864 119.550 120.400 0.024 0.000 2.394 380 D HA 0.164 4.766 4.640 -0.064 0.000 0.226 380 D C 0.503 176.851 176.300 0.080 0.000 0.990 380 D CA 0.867 54.859 54.000 -0.013 0.000 0.902 380 D CB 0.418 41.216 40.800 -0.003 0.000 1.038 380 D HN 0.315 nan 8.370 nan 0.000 0.499 381 A N 0.306 123.271 122.820 0.241 0.000 2.430 381 A HA 0.724 5.006 4.320 -0.064 0.000 0.300 381 A C -0.548 177.235 177.584 0.332 0.000 1.124 381 A CA -0.339 51.925 52.037 0.378 0.000 0.766 381 A CB 1.867 21.184 19.000 0.528 0.000 1.328 381 A HN 0.079 nan 8.150 nan 0.000 0.424 382 S N -1.069 114.845 115.700 0.355 0.000 2.597 382 S HA 0.565 4.997 4.470 -0.064 0.000 0.274 382 S C -1.525 173.193 174.600 0.197 0.000 1.132 382 S CA -0.211 58.063 58.200 0.123 0.000 0.835 382 S CB 0.768 63.905 63.200 -0.104 0.000 1.092 382 S HN 2.141 nan 8.310 nan 0.000 0.457 383 V N 1.185 121.119 119.914 0.033 0.000 2.680 383 V HA 0.706 4.788 4.120 -0.064 0.000 0.309 383 V C -1.754 174.219 176.094 -0.202 0.000 1.052 383 V CA -0.475 61.792 62.300 -0.055 0.000 0.908 383 V CB 1.817 33.660 31.823 0.032 0.000 1.001 383 V HN 1.015 nan 8.190 nan 0.000 0.431 384 D N 4.693 124.933 120.400 -0.267 0.000 2.217 384 D HA 0.555 5.157 4.640 -0.064 0.000 0.243 384 D C -0.810 175.331 176.300 -0.265 0.000 1.054 384 D CA -0.029 53.833 54.000 -0.230 0.000 0.838 384 D CB 2.172 42.853 40.800 -0.198 0.000 1.162 384 D HN 0.382 nan 8.370 nan 0.000 0.472 385 V N 1.175 120.969 119.914 -0.200 0.000 2.487 385 V HA 0.757 4.839 4.120 -0.064 0.000 0.298 385 V C 0.427 176.404 176.094 -0.195 0.000 1.028 385 V CA -0.640 61.520 62.300 -0.234 0.000 0.860 385 V CB 1.989 33.743 31.823 -0.114 0.000 0.991 385 V HN 0.653 nan 8.190 nan 0.000 0.427 386 G N 3.152 111.776 108.800 -0.293 0.000 2.591 386 G HA2 0.691 4.613 3.960 -0.064 0.000 0.306 386 G HA3 0.691 4.613 3.960 -0.064 0.000 0.306 386 G C -1.630 173.186 174.900 -0.139 0.000 1.334 386 G CA -0.532 44.466 45.100 -0.169 0.000 0.981 386 G HN 0.531 nan 8.290 nan 0.000 0.491 387 V N 0.394 120.320 119.914 0.020 0.000 2.769 387 V HA 0.848 4.930 4.120 -0.064 0.000 0.312 387 V C -0.172 176.037 176.094 0.193 0.000 1.061 387 V CA -0.691 61.707 62.300 0.162 0.000 0.931 387 V CB 2.098 34.060 31.823 0.231 0.000 1.010 387 V HN 0.866 nan 8.190 nan 0.000 0.433 388 S N 2.986 118.847 115.700 0.270 0.000 2.626 388 S HA 0.510 4.942 4.470 -0.064 0.000 0.275 388 S C -1.964 172.681 174.600 0.075 0.000 1.175 388 S CA -0.456 57.841 58.200 0.162 0.000 0.982 388 S CB 0.904 64.145 63.200 0.069 0.000 1.093 388 S HN 0.703 nan 8.310 nan 0.000 0.472 389 Y N 5.548 125.698 120.300 -0.250 0.000 2.341 389 Y HA 0.737 5.248 4.550 -0.064 0.000 0.337 389 Y C -0.672 174.945 175.900 -0.473 0.000 1.014 389 Y CA -0.710 56.980 58.100 -0.683 0.000 1.111 389 Y CB 1.233 38.998 38.460 -1.159 0.000 1.194 389 Y HN 0.655 nan 8.280 nan 0.000 0.462 390 M N 7.434 126.334 119.600 -1.168 0.000 2.227 390 M HA 0.253 4.695 4.480 -0.064 0.000 0.335 390 M C -0.960 174.713 176.300 -1.045 0.000 1.053 390 M CA -0.640 54.081 55.300 -0.965 0.000 0.973 390 M CB 1.317 33.366 32.600 -0.917 0.000 1.623 390 M HN 0.714 nan 8.290 nan 0.000 0.434 391 H N 1.587 120.247 119.070 -0.683 0.000 2.472 391 H HA 0.740 5.258 4.556 -0.064 0.000 0.338 391 H C -1.115 174.131 175.328 -0.138 0.000 1.133 391 H CA -0.587 55.218 56.048 -0.405 0.000 1.216 391 H CB 1.629 31.328 29.762 -0.105 0.000 1.497 391 H HN 0.802 nan 8.280 nan 0.000 0.500 392 G N 2.244 110.754 108.800 -0.484 0.000 2.420 392 G HA2 0.251 4.173 3.960 -0.064 0.000 0.331 392 G HA3 0.251 4.173 3.960 -0.064 0.000 0.331 392 G C -0.830 173.888 174.900 -0.304 0.000 1.168 392 G CA -0.757 44.086 45.100 -0.428 0.000 0.936 392 G HN 0.672 nan 8.290 nan 0.000 0.479 393 Q N 0.725 120.416 119.800 -0.182 0.000 2.296 393 Q HA 0.361 4.663 4.340 -0.064 0.000 0.262 393 Q C 0.191 176.201 176.000 0.016 0.000 0.981 393 Q CA -0.032 55.778 55.803 0.011 0.000 0.905 393 Q CB 0.597 29.375 28.738 0.067 0.000 1.186 393 Q HN 0.336 nan 8.270 nan 0.000 0.399 394 S N 3.599 119.333 115.700 0.057 0.000 2.498 394 S HA 0.339 4.771 4.470 -0.064 0.000 0.281 394 S C -0.054 174.573 174.600 0.045 0.000 1.265 394 S CA -0.374 57.854 58.200 0.046 0.000 1.071 394 S CB -0.084 63.153 63.200 0.062 0.000 0.894 394 S HN 0.542 nan 8.310 nan 0.000 0.491 395 V N 1.403 121.338 119.914 0.036 0.000 3.284 395 V HA 0.764 4.846 4.120 -0.064 0.000 0.309 395 V C -0.765 175.364 176.094 0.058 0.000 1.190 395 V CA -1.213 61.111 62.300 0.041 0.000 1.038 395 V CB 1.183 33.020 31.823 0.023 0.000 1.198 395 V HN 0.479 nan 8.190 nan 0.000 0.465 396 K N 1.030 121.468 120.400 0.063 0.000 2.535 396 K HA 0.716 4.998 4.320 -0.064 0.000 0.253 396 K C -1.151 175.509 176.600 0.100 0.000 0.953 396 K CA -0.147 56.192 56.287 0.085 0.000 0.863 396 K CB 1.305 33.848 32.500 0.070 0.000 1.111 396 K HN 0.668 nan 8.250 nan 0.000 0.431 397 I N 2.158 122.821 120.570 0.155 0.000 2.392 397 I HA 0.324 4.455 4.170 -0.064 0.000 0.295 397 I C 0.074 176.348 176.117 0.260 0.000 0.985 397 I CA -0.695 60.712 61.300 0.178 0.000 1.221 397 I CB 1.408 39.503 38.000 0.157 0.000 1.366 397 I HN 0.450 nan 8.210 nan 0.000 0.467 398 N N 4.842 123.660 118.700 0.197 0.000 2.699 398 N HA 0.125 4.826 4.740 -0.064 0.000 0.317 398 N C -0.406 175.236 175.510 0.219 0.000 1.661 398 N CA -0.204 52.957 53.050 0.185 0.000 0.979 398 N CB 0.622 39.169 38.487 0.100 0.000 1.329 398 N HN 0.625 nan 8.380 nan 0.000 0.497 399 E N 0.361 120.774 120.200 0.355 0.000 2.344 399 E HA 0.345 4.657 4.350 -0.064 0.000 0.270 399 E C 1.096 177.921 176.600 0.376 0.000 1.021 399 E CA 0.151 56.737 56.400 0.309 0.000 0.887 399 E CB 0.609 30.450 29.700 0.234 0.000 0.997 399 E HN 0.475 nan 8.360 nan 0.000 0.429 400 G N 5.289 114.231 108.800 0.238 0.000 2.582 400 G HA2 -0.287 3.635 3.960 -0.064 0.000 0.288 400 G HA3 -0.287 3.635 3.960 -0.064 0.000 0.288 400 G C -1.381 173.590 174.900 0.118 0.000 1.247 400 G CA 0.076 45.306 45.100 0.216 0.000 0.972 400 G HN 0.686 nan 8.290 nan 0.000 0.557 401 P HA 0.200 nan 4.420 nan 0.000 0.249 401 P C -0.117 176.981 177.300 -0.337 0.000 1.229 401 P CA 0.628 63.579 63.100 -0.249 0.000 0.788 401 P CB 0.065 31.516 31.700 -0.416 0.000 1.072 402 Y N 0.345 120.602 120.300 -0.071 0.000 2.458 402 Y HA 0.540 5.052 4.550 -0.064 0.000 0.322 402 Y C 0.923 176.669 175.900 -0.256 0.000 1.259 402 Y CA -0.537 57.398 58.100 -0.275 0.000 1.302 402 Y CB 0.899 39.058 38.460 -0.502 0.000 1.314 402 Y HN -0.200 nan 8.280 nan 0.000 0.509 403 Q N 1.259 120.871 119.800 -0.313 0.000 2.275 403 Q HA 0.444 4.746 4.340 -0.064 0.000 0.258 403 Q C -1.768 174.070 176.000 -0.270 0.000 0.960 403 Q CA -0.410 55.319 55.803 -0.122 0.000 0.801 403 Q CB 1.694 30.404 28.738 -0.048 0.000 1.302 403 Q HN 0.500 nan 8.270 nan 0.000 0.433 404 F N 0.220 120.231 119.950 0.102 0.000 2.697 404 F HA 0.651 5.140 4.527 -0.063 0.000 0.386 404 F C 0.003 175.849 175.800 0.077 0.000 1.154 404 F CA -1.148 56.913 58.000 0.102 0.000 1.108 404 F CB 1.150 40.222 39.000 0.121 0.000 1.429 404 F HN 0.341 nan 8.300 nan 0.000 0.509 405 E N -0.136 120.253 120.200 0.314 0.000 2.287 405 E HA 0.416 4.727 4.350 -0.064 0.000 0.274 405 E C -1.773 174.911 176.600 0.139 0.000 0.896 405 E CA -0.359 56.146 56.400 0.175 0.000 0.788 405 E CB 1.732 31.509 29.700 0.127 0.000 1.244 405 E HN 0.499 nan 8.360 nan 0.000 0.408 406 S N 3.688 119.440 115.700 0.086 0.000 2.530 406 S HA 0.396 4.828 4.470 -0.064 0.000 0.322 406 S C -0.739 173.870 174.600 0.014 0.000 1.085 406 S CA -0.632 57.590 58.200 0.038 0.000 1.096 406 S CB 0.730 63.932 63.200 0.002 0.000 0.988 406 S HN 0.568 nan 8.310 nan 0.000 0.466 407 E N 3.146 123.351 120.200 0.008 0.000 2.264 407 E HA 0.866 5.178 4.350 -0.064 0.000 0.260 407 E C -0.162 176.419 176.600 -0.032 0.000 0.961 407 E CA -1.195 55.206 56.400 0.001 0.000 0.834 407 E CB 1.637 31.352 29.700 0.025 0.000 1.230 407 E HN 0.763 nan 8.360 nan 0.000 0.412 408 G N 1.042 109.816 108.800 -0.043 0.000 1.959 408 G HA2 0.257 4.179 3.960 -0.064 0.000 0.289 408 G HA3 0.257 4.179 3.960 -0.064 0.000 0.289 408 G C -1.262 173.563 174.900 -0.124 0.000 1.705 408 G CA -0.580 44.473 45.100 -0.079 0.000 0.913 408 G HN 0.658 nan 8.290 nan 0.000 0.686 409 K N 0.853 121.185 120.400 -0.114 0.000 2.400 409 K HA 0.979 5.261 4.320 -0.064 0.000 0.249 409 K C -0.106 176.333 176.600 -0.268 0.000 1.069 409 K CA -0.646 55.500 56.287 -0.234 0.000 0.965 409 K CB 2.285 34.736 32.500 -0.081 0.000 1.365 409 K HN 1.796 nan 8.250 nan 0.000 0.539 410 A N -0.660 121.900 122.820 -0.433 0.000 2.581 410 A HA 0.472 4.753 4.320 -0.064 0.000 0.294 410 A C -2.464 174.935 177.584 -0.309 0.000 1.035 410 A CA -0.916 50.955 52.037 -0.277 0.000 0.684 410 A CB 0.472 19.296 19.000 -0.293 0.000 1.282 410 A HN 0.677 nan 8.150 nan 0.000 0.417 411 W N 1.104 122.389 121.300 -0.026 0.000 2.736 411 W HA 0.691 5.312 4.660 -0.064 0.000 0.335 411 W C -0.727 175.780 176.519 -0.021 0.000 1.059 411 W CA -0.587 56.789 57.345 0.052 0.000 1.226 411 W CB 1.954 31.489 29.460 0.125 0.000 1.416 411 W HN 0.478 nan 8.180 nan 0.000 0.505 412 L N 4.036 125.461 121.223 0.337 0.000 2.356 412 L HA 0.493 4.794 4.340 -0.064 0.000 0.277 412 L C -0.978 176.080 176.870 0.312 0.000 0.996 412 L CA -0.903 54.058 54.840 0.203 0.000 0.822 412 L CB 1.058 43.150 42.059 0.055 0.000 1.256 412 L HN 0.363 nan 8.230 nan 0.000 0.413 413 F N 1.833 121.891 119.950 0.180 0.000 2.495 413 F HA 0.826 5.314 4.527 -0.066 0.000 0.327 413 F C 0.088 175.957 175.800 0.115 0.000 1.103 413 F CA -0.374 57.734 58.000 0.180 0.000 0.949 413 F CB 2.197 41.351 39.000 0.257 0.000 1.142 413 F HN 0.433 nan 8.300 nan 0.000 0.457 414 G N 2.757 111.057 108.800 -0.833 0.000 2.746 414 G HA2 0.568 4.490 3.960 -0.064 0.000 0.297 414 G HA3 0.568 4.490 3.960 -0.064 0.000 0.297 414 G C -1.835 172.670 174.900 -0.659 0.000 1.426 414 G CA -0.740 44.031 45.100 -0.548 0.000 0.989 414 G HN 0.710 nan 8.290 nan 0.000 0.520 415 T N 0.691 115.001 114.554 -0.406 0.000 2.909 415 T HA 0.698 5.010 4.350 -0.064 0.000 0.299 415 T C -0.842 173.666 174.700 -0.319 0.000 1.073 415 T CA -0.666 61.209 62.100 -0.375 0.000 0.999 415 T CB 2.074 70.780 68.868 -0.271 0.000 1.098 415 T HN 0.523 nan 8.240 nan 0.000 0.477 416 N N 0.260 118.690 118.700 -0.450 0.000 2.367 416 N HA 0.643 5.345 4.740 -0.064 0.000 0.278 416 N C -1.949 173.297 175.510 -0.441 0.000 1.117 416 N CA -0.542 52.330 53.050 -0.297 0.000 0.867 416 N CB 1.455 39.848 38.487 -0.156 0.000 1.649 416 N HN 0.414 nan 8.380 nan 0.000 0.479 417 F N 0.723 120.722 119.950 0.082 0.000 2.495 417 F HA 0.556 5.053 4.527 -0.050 0.000 0.327 417 F C -0.189 175.703 175.800 0.154 0.000 1.103 417 F CA -0.821 57.271 58.000 0.154 0.000 0.949 417 F CB 1.547 40.661 39.000 0.189 0.000 1.142 417 F HN 0.365 nan 8.300 nan 0.000 0.457 418 N N 1.217 120.115 118.700 0.329 0.000 2.229 418 N HA 0.582 5.284 4.740 -0.064 0.000 0.298 418 N C -2.005 173.737 175.510 0.387 0.000 1.114 418 N CA -0.916 52.298 53.050 0.273 0.000 0.776 418 N CB 2.191 40.732 38.487 0.090 0.000 1.501 418 N HN 0.583 nan 8.380 nan 0.000 0.474 419 Y N 0.300 120.751 120.300 0.251 0.000 2.524 419 Y HA 0.746 5.273 4.550 -0.039 0.000 0.347 419 Y C -1.576 174.400 175.900 0.127 0.000 1.005 419 Y CA -1.115 57.129 58.100 0.241 0.000 1.025 419 Y CB 1.725 40.388 38.460 0.339 0.000 1.275 419 Y HN 0.851 nan 8.280 nan 0.000 0.460 420 A N 4.570 127.003 122.820 -0.646 0.000 2.340 420 A HA 0.777 5.058 4.320 -0.064 0.000 0.331 420 A C -1.573 175.673 177.584 -0.563 0.000 1.140 420 A CA -0.442 51.263 52.037 -0.554 0.000 0.801 420 A CB 0.479 19.293 19.000 -0.310 0.000 1.234 420 A HN 0.529 nan 8.150 nan 0.000 0.469 421 F N 0.000 119.784 119.950 -0.277 0.000 2.286 421 F HA 0.000 4.493 4.527 -0.057 0.000 0.279 421 F CA 0.000 57.926 58.000 -0.124 0.000 1.383 421 F CB 0.000 39.039 39.000 0.065 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574