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 2zol_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGXXEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWXXXX XXXXXXMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE XXXQNYTcRV YHEGLPEPLT LRW 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.980 177.300 -0.533 0.000 1.155 2 P CA 0.000 62.902 63.100 -0.330 0.000 0.800 2 P CB 0.000 31.564 31.700 -0.227 0.000 0.726 3 H N -0.029 119.035 119.070 -0.011 0.000 2.946 3 H HA 0.850 5.413 4.556 0.010 0.000 0.365 3 H C -0.668 174.714 175.328 0.091 0.000 1.197 3 H CA -0.731 55.355 56.048 0.063 0.000 1.131 3 H CB 2.607 32.455 29.762 0.144 0.000 1.849 3 H HN 0.569 nan 8.280 nan 0.000 0.555 4 S N 0.857 116.705 115.700 0.245 0.000 2.537 4 S HA 0.513 4.989 4.470 0.011 0.000 0.271 4 S C -0.984 173.754 174.600 0.231 0.000 1.148 4 S CA -0.949 57.379 58.200 0.212 0.000 0.868 4 S CB 2.507 65.804 63.200 0.162 0.000 1.115 4 S HN 0.598 nan 8.310 nan 0.000 0.461 5 M N 2.393 122.149 119.600 0.259 0.000 2.393 5 M HA 0.667 5.153 4.480 0.011 0.000 0.316 5 M C -1.497 175.028 176.300 0.375 0.000 1.087 5 M CA -0.428 55.058 55.300 0.311 0.000 0.937 5 M CB 1.546 34.357 32.600 0.351 0.000 1.668 5 M HN 0.788 nan 8.290 nan 0.000 0.438 6 R N 3.339 124.092 120.500 0.422 0.000 2.673 6 R HA 0.439 4.786 4.340 0.011 0.000 0.281 6 R C -2.144 174.441 176.300 0.476 0.000 0.991 6 R CA -0.550 55.855 56.100 0.507 0.000 0.896 6 R CB 1.859 32.546 30.300 0.644 0.000 1.201 6 R HN 0.723 nan 8.270 nan 0.000 0.457 7 Y N 1.608 122.197 120.300 0.482 0.000 2.328 7 Y HA 0.448 5.005 4.550 0.011 0.000 0.336 7 Y C -0.385 175.756 175.900 0.402 0.000 0.960 7 Y CA -0.575 57.782 58.100 0.428 0.000 1.134 7 Y CB 1.472 40.097 38.460 0.276 0.000 1.166 7 Y HN 0.353 nan 8.280 nan 0.000 0.464 8 F N 2.632 122.759 119.950 0.295 0.000 2.388 8 F HA 0.426 4.960 4.527 0.012 0.000 0.358 8 F C -0.059 175.826 175.800 0.142 0.000 1.122 8 F CA -1.173 56.963 58.000 0.227 0.000 1.056 8 F CB 1.207 40.375 39.000 0.279 0.000 1.155 8 F HN 0.389 nan 8.300 nan 0.000 0.461 9 E N 1.706 122.039 120.200 0.223 0.000 2.222 9 E HA 0.635 4.991 4.350 0.011 0.000 0.267 9 E C -1.020 175.623 176.600 0.072 0.000 0.884 9 E CA -0.896 55.546 56.400 0.069 0.000 0.764 9 E CB 2.301 32.083 29.700 0.137 0.000 1.169 9 E HN 0.404 nan 8.360 nan 0.000 0.413 10 T N 0.975 115.469 114.554 -0.101 0.000 2.921 10 T HA 0.632 4.988 4.350 0.011 0.000 0.297 10 T C -1.079 173.613 174.700 -0.014 0.000 1.013 10 T CA -0.782 61.337 62.100 0.032 0.000 0.990 10 T CB 1.570 70.466 68.868 0.047 0.000 1.023 10 T HN 0.487 nan 8.240 nan 0.000 0.447 11 A N 2.246 125.184 122.820 0.196 0.000 2.335 11 A HA 0.815 5.142 4.320 0.011 0.000 0.304 11 A C -0.752 176.983 177.584 0.251 0.000 1.118 11 A CA -0.796 51.398 52.037 0.262 0.000 0.757 11 A CB 1.331 20.598 19.000 0.445 0.000 1.188 11 A HN 0.758 nan 8.150 nan 0.000 0.460 12 V N 2.812 122.831 119.914 0.175 0.000 2.495 12 V HA 0.624 4.751 4.120 0.011 0.000 0.298 12 V C 0.074 176.245 176.094 0.129 0.000 1.031 12 V CA -0.266 62.120 62.300 0.144 0.000 0.871 12 V CB 1.964 33.839 31.823 0.087 0.000 0.988 12 V HN 0.910 nan 8.190 nan 0.000 0.432 13 S N 5.582 121.364 115.700 0.137 0.000 2.565 13 S HA 0.610 5.086 4.470 0.011 0.000 0.274 13 S C -0.192 174.443 174.600 0.058 0.000 1.309 13 S CA -0.415 57.856 58.200 0.118 0.000 1.043 13 S CB 0.737 64.044 63.200 0.179 0.000 0.939 13 S HN 0.745 nan 8.310 nan 0.000 0.504 14 R N 2.921 123.451 120.500 0.050 0.000 2.486 14 R HA 0.458 4.805 4.340 0.011 0.000 0.286 14 R C -2.471 173.840 176.300 0.018 0.000 0.999 14 R CA -1.906 54.209 56.100 0.024 0.000 0.993 14 R CB 0.332 30.646 30.300 0.024 0.000 1.084 14 R HN 0.360 nan 8.270 nan 0.000 0.487 15 P HA 0.285 nan 4.420 nan 0.000 0.276 15 P C -0.179 177.125 177.300 0.007 0.000 1.264 15 P CA 0.110 63.210 63.100 -0.000 0.000 0.769 15 P CB 0.997 32.689 31.700 -0.013 0.000 0.840 20 P HA 0.181 nan 4.420 nan 0.000 0.279 20 P C -0.869 176.501 177.300 0.117 0.000 1.239 20 P CA -0.543 62.622 63.100 0.108 0.000 0.789 20 P CB 0.646 32.432 31.700 0.144 0.000 0.933 21 R N 2.536 123.098 120.500 0.104 0.000 2.340 21 R HA 0.273 4.619 4.340 0.011 0.000 0.300 21 R C -1.255 175.135 176.300 0.150 0.000 1.069 21 R CA -0.427 55.730 56.100 0.095 0.000 0.984 21 R CB 0.173 30.496 30.300 0.038 0.000 1.003 21 R HN 0.522 nan 8.270 nan 0.000 0.459 22 Y N 5.467 125.782 120.300 0.025 0.000 2.341 22 Y HA 0.482 5.038 4.550 0.011 0.000 0.338 22 Y C -1.184 174.732 175.900 0.027 0.000 0.965 22 Y CA -0.847 57.258 58.100 0.009 0.000 1.108 22 Y CB 1.022 39.501 38.460 0.031 0.000 1.180 22 Y HN 0.475 nan 8.280 nan 0.000 0.458 23 I N 5.167 125.336 120.570 -0.667 0.000 2.466 23 I HA 0.359 4.535 4.170 0.011 0.000 0.289 23 I C -0.740 174.949 176.117 -0.714 0.000 1.026 23 I CA -0.738 60.233 61.300 -0.548 0.000 1.078 23 I CB 2.072 39.917 38.000 -0.258 0.000 1.249 23 I HN 0.569 nan 8.210 nan 0.000 0.429 24 S N 5.380 120.783 115.700 -0.494 0.000 2.502 24 S HA 0.744 5.221 4.470 0.011 0.000 0.304 24 S C -0.972 173.608 174.600 -0.033 0.000 1.097 24 S CA -0.462 57.615 58.200 -0.205 0.000 1.045 24 S CB 1.331 64.509 63.200 -0.036 0.000 1.019 24 S HN 0.310 nan 8.310 nan 0.000 0.481 25 V N 4.040 123.978 119.914 0.041 0.000 2.483 25 V HA 0.701 4.827 4.120 0.011 0.000 0.297 25 V C 0.749 176.661 176.094 -0.304 0.000 1.027 25 V CA -0.663 61.541 62.300 -0.160 0.000 0.855 25 V CB 1.515 33.192 31.823 -0.244 0.000 0.995 25 V HN 0.955 nan 8.190 nan 0.000 0.424 26 G N 3.103 111.533 108.800 -0.616 0.000 2.367 26 G HA2 0.643 4.610 3.960 0.011 0.000 0.314 26 G HA3 0.643 4.610 3.960 0.011 0.000 0.314 26 G C -1.520 173.028 174.900 -0.588 0.000 1.130 26 G CA -0.280 44.236 45.100 -0.973 0.000 0.864 26 G HN 0.523 nan 8.290 nan 0.000 0.486 27 Y N 0.325 120.729 120.300 0.173 0.000 2.462 27 Y HA 0.517 5.074 4.550 0.010 0.000 0.346 27 Y C -0.185 175.881 175.900 0.277 0.000 0.976 27 Y CA -0.905 57.379 58.100 0.307 0.000 1.044 27 Y CB 2.987 41.510 38.460 0.104 0.000 1.230 27 Y HN 0.332 nan 8.280 nan 0.000 0.455 28 V N 3.045 123.153 119.914 0.323 0.000 2.409 28 V HA 0.236 4.363 4.120 0.011 0.000 0.290 28 V C -0.985 175.243 176.094 0.223 0.000 1.017 28 V CA -1.078 61.295 62.300 0.121 0.000 0.841 28 V CB 1.182 32.905 31.823 -0.166 0.000 1.003 28 V HN 0.917 nan 8.190 nan 0.000 0.426 29 D N 4.754 125.276 120.400 0.203 0.000 2.689 29 D HA -0.187 4.460 4.640 0.011 0.000 0.237 29 D C 0.873 177.261 176.300 0.147 0.000 1.148 29 D CA 1.194 55.290 54.000 0.161 0.000 0.656 29 D CB -0.963 39.938 40.800 0.168 0.000 1.050 29 D HN 0.817 nan 8.370 nan 0.000 0.426 30 N N -2.674 116.111 118.700 0.142 0.000 2.900 30 N HA -0.266 4.480 4.740 0.011 0.000 0.240 30 N C 0.236 175.888 175.510 0.238 0.000 0.953 30 N CA 1.608 54.694 53.050 0.060 0.000 0.950 30 N CB -0.697 37.756 38.487 -0.056 0.000 1.102 30 N HN 0.531 nan 8.380 nan 0.000 0.593 31 K N 2.297 122.939 120.400 0.403 0.000 2.213 31 K HA 0.296 4.622 4.320 0.011 0.000 0.270 31 K C -0.174 176.744 176.600 0.531 0.000 1.002 31 K CA -0.477 56.103 56.287 0.487 0.000 0.868 31 K CB 0.984 33.784 32.500 0.499 0.000 1.093 31 K HN 0.144 nan 8.250 nan 0.000 0.454 32 E N 4.078 124.539 120.200 0.434 0.000 2.480 32 E HA -0.038 4.318 4.350 0.011 0.000 0.258 32 E C -0.327 176.350 176.600 0.128 0.000 0.984 32 E CA 0.186 56.630 56.400 0.073 0.000 0.930 32 E CB 0.245 29.919 29.700 -0.044 0.000 0.936 32 E HN 0.685 nan 8.360 nan 0.000 0.466 33 F N 3.799 123.646 119.950 -0.172 0.000 2.784 33 F HA 0.226 4.759 4.527 0.010 0.000 0.316 33 F C -0.538 175.163 175.800 -0.164 0.000 1.026 33 F CA -0.226 57.645 58.000 -0.215 0.000 1.188 33 F CB 0.265 39.132 39.000 -0.221 0.000 0.999 33 F HN 0.134 nan 8.300 nan 0.000 0.605 34 V N -0.058 119.323 119.914 -0.888 0.000 3.007 34 V HA 0.737 4.863 4.120 0.011 0.000 0.311 34 V C -0.928 175.051 176.094 -0.193 0.000 1.120 34 V CA -1.109 60.943 62.300 -0.414 0.000 0.980 34 V CB 1.871 33.470 31.823 -0.374 0.000 1.033 34 V HN 0.461 nan 8.190 nan 0.000 0.429 35 R N 2.208 122.713 120.500 0.009 0.000 2.548 35 R HA 0.628 4.974 4.340 0.011 0.000 0.280 35 R C -2.493 173.703 176.300 -0.173 0.000 1.061 35 R CA -0.533 55.509 56.100 -0.096 0.000 0.915 35 R CB 2.298 32.501 30.300 -0.161 0.000 1.210 35 R HN 0.879 nan 8.270 nan 0.000 0.442 36 F N 3.361 122.993 119.950 -0.531 0.000 2.495 36 F HA 0.475 5.009 4.527 0.012 0.000 0.327 36 F C -1.135 174.442 175.800 -0.370 0.000 1.103 36 F CA -0.461 57.184 58.000 -0.591 0.000 0.949 36 F CB 1.724 40.137 39.000 -0.978 0.000 1.142 36 F HN 0.433 nan 8.300 nan 0.000 0.457 37 D N 2.817 122.650 120.400 -0.946 0.000 2.788 37 D HA 0.142 4.789 4.640 0.011 0.000 0.247 37 D C 0.376 176.192 176.300 -0.806 0.000 1.236 37 D CA -0.041 53.566 54.000 -0.655 0.000 0.898 37 D CB 2.217 42.785 40.800 -0.386 0.000 1.401 37 D HN 0.584 nan 8.370 nan 0.000 0.549 38 S N 2.388 117.807 115.700 -0.469 0.000 2.453 38 S HA -0.112 4.365 4.470 0.011 0.000 0.231 38 S C 1.073 175.576 174.600 -0.162 0.000 1.005 38 S CA 0.691 58.749 58.200 -0.236 0.000 0.949 38 S CB 0.166 63.426 63.200 0.100 0.000 0.774 38 S HN 0.348 nan 8.310 nan 0.000 0.510 39 D N 2.348 122.653 120.400 -0.159 0.000 2.312 39 D HA 0.292 4.938 4.640 0.011 0.000 0.211 39 D C 1.055 177.280 176.300 -0.125 0.000 0.964 39 D CA 0.739 54.673 54.000 -0.110 0.000 0.877 39 D CB -0.405 40.341 40.800 -0.091 0.000 0.924 39 D HN 0.628 nan 8.370 nan 0.000 0.515 40 A N 0.616 123.325 122.820 -0.185 0.000 2.492 40 A HA -0.041 4.285 4.320 0.011 0.000 0.236 40 A C 1.508 179.019 177.584 -0.121 0.000 1.078 40 A CA -0.019 51.918 52.037 -0.167 0.000 0.773 40 A CB 0.286 19.150 19.000 -0.228 0.000 1.023 40 A HN 0.107 nan 8.150 nan 0.000 0.504 41 E N 0.166 120.310 120.200 -0.095 0.000 2.038 41 E HA -0.204 4.152 4.350 0.011 0.000 0.195 41 E C 0.153 176.718 176.600 -0.059 0.000 1.000 41 E CA 1.570 57.930 56.400 -0.066 0.000 0.803 41 E CB 0.021 29.688 29.700 -0.056 0.000 0.750 41 E HN 0.664 nan 8.360 nan 0.000 0.448 42 N N 0.456 119.113 118.700 -0.070 0.000 2.682 42 N HA 0.219 4.966 4.740 0.011 0.000 0.252 42 N C -2.836 172.628 175.510 -0.076 0.000 1.081 42 N CA -1.989 51.031 53.050 -0.050 0.000 0.844 42 N CB 1.318 39.788 38.487 -0.030 0.000 1.167 42 N HN -0.155 nan 8.380 nan 0.000 0.523 43 P HA 0.108 nan 4.420 nan 0.000 0.260 43 P C -0.684 176.630 177.300 0.024 0.000 1.185 43 P CA 0.520 63.494 63.100 -0.210 0.000 0.763 43 P CB 0.417 32.047 31.700 -0.116 0.000 0.776 44 R N 2.108 122.581 120.500 -0.044 0.000 2.663 44 R HA 0.304 4.650 4.340 0.011 0.000 0.267 44 R C -1.046 175.404 176.300 0.251 0.000 1.038 44 R CA -0.851 55.378 56.100 0.215 0.000 0.886 44 R CB 1.159 31.506 30.300 0.079 0.000 1.249 44 R HN 0.297 nan 8.270 nan 0.000 0.463 45 Y N 1.819 122.344 120.300 0.375 0.000 2.465 45 Y HA 0.054 4.610 4.550 0.011 0.000 0.331 45 Y C 0.459 176.379 175.900 0.033 0.000 1.102 45 Y CA 0.805 59.085 58.100 0.300 0.000 1.358 45 Y CB 0.727 39.423 38.460 0.394 0.000 1.213 45 Y HN 0.193 nan 8.280 nan 0.000 0.525 46 E N 6.120 126.334 120.200 0.023 0.000 2.212 46 E HA 0.304 4.660 4.350 0.011 0.000 0.268 46 E C -2.733 173.688 176.600 -0.299 0.000 0.902 46 E CA -2.319 53.886 56.400 -0.325 0.000 0.779 46 E CB 1.603 31.156 29.700 -0.244 0.000 1.172 46 E HN 0.309 nan 8.360 nan 0.000 0.409 47 P HA 0.143 nan 4.420 nan 0.000 0.271 47 P C 0.125 177.326 177.300 -0.165 0.000 1.220 47 P CA -0.210 62.786 63.100 -0.173 0.000 0.768 47 P CB 0.850 32.459 31.700 -0.152 0.000 0.848 48 R N 1.376 121.787 120.500 -0.148 0.000 2.437 48 R HA 0.423 4.769 4.340 0.011 0.000 0.257 48 R C 0.460 176.676 176.300 -0.140 0.000 0.927 48 R CA -0.213 55.804 56.100 -0.139 0.000 1.078 48 R CB 0.504 30.723 30.300 -0.135 0.000 1.161 48 R HN 0.497 nan 8.270 nan 0.000 0.529 49 A N 1.737 124.405 122.820 -0.254 0.000 2.386 49 A HA 0.578 4.904 4.320 0.011 0.000 0.311 49 A C -1.980 175.372 177.584 -0.386 0.000 1.068 49 A CA -1.446 50.367 52.037 -0.372 0.000 0.743 49 A CB 1.865 20.405 19.000 -0.767 0.000 1.258 49 A HN -0.183 nan 8.150 nan 0.000 0.429 50 P HA -0.148 nan 4.420 nan 0.000 0.216 50 P C 1.300 178.604 177.300 0.008 0.000 1.150 50 P CA 1.460 64.531 63.100 -0.050 0.000 0.837 50 P CB -0.171 31.559 31.700 0.050 0.000 0.786 51 W N -1.278 120.079 121.300 0.094 0.000 2.699 51 W HA 0.109 4.775 4.660 0.010 0.000 0.249 51 W C 1.201 177.802 176.519 0.136 0.000 1.280 51 W CA -0.030 57.374 57.345 0.099 0.000 1.345 51 W CB -1.372 28.139 29.460 0.084 0.000 1.128 51 W HN -0.110 nan 8.180 nan 0.000 0.642 52 M N 1.787 121.193 119.600 -0.323 0.000 2.558 52 M HA 0.025 4.511 4.480 0.011 0.000 0.255 52 M C 1.343 177.756 176.300 0.189 0.000 1.113 52 M CA 1.342 56.543 55.300 -0.165 0.000 1.097 52 M CB -0.534 31.867 32.600 -0.332 0.000 1.426 52 M HN -0.158 nan 8.290 nan 0.000 0.488 53 E N -0.817 119.474 120.200 0.151 0.000 2.516 53 E HA -0.137 4.219 4.350 0.011 0.000 0.199 53 E C 1.697 178.425 176.600 0.215 0.000 1.069 53 E CA 0.276 56.804 56.400 0.213 0.000 0.876 53 E CB 0.024 29.789 29.700 0.108 0.000 0.843 53 E HN 0.514 nan 8.360 nan 0.000 0.530 54 Q N 0.674 120.587 119.800 0.188 0.000 2.061 54 Q HA -0.133 4.213 4.340 0.011 0.000 0.204 54 Q C 0.204 176.275 176.000 0.118 0.000 0.984 54 Q CA 1.068 56.960 55.803 0.148 0.000 0.846 54 Q CB 0.151 28.982 28.738 0.155 0.000 0.902 54 Q HN 0.205 nan 8.270 nan 0.000 0.421 55 E N 0.267 120.504 120.200 0.063 0.000 2.415 55 E HA 0.126 4.482 4.350 0.011 0.000 0.262 55 E C 0.135 176.801 176.600 0.109 0.000 1.038 55 E CA 0.505 56.846 56.400 -0.098 0.000 0.921 55 E CB 0.296 29.566 29.700 -0.716 0.000 0.950 55 E HN 0.313 nan 8.360 nan 0.000 0.438 56 G N 1.809 110.667 108.800 0.097 0.000 2.588 56 G HA2 0.238 4.205 3.960 0.011 0.000 0.281 56 G HA3 0.238 4.205 3.960 0.011 0.000 0.281 56 G C -1.701 173.378 174.900 0.299 0.000 1.236 56 G CA -1.029 44.189 45.100 0.196 0.000 0.969 56 G HN 0.275 nan 8.290 nan 0.000 0.504 57 P HA 0.007 nan 4.420 nan 0.000 0.220 57 P C 1.289 178.752 177.300 0.271 0.000 1.148 57 P CA 1.015 64.319 63.100 0.340 0.000 0.803 57 P CB 0.324 32.154 31.700 0.216 0.000 0.782 58 E N -1.829 118.488 120.200 0.194 0.000 2.152 58 E HA -0.185 4.172 4.350 0.011 0.000 0.192 58 E C 1.829 178.500 176.600 0.118 0.000 0.983 58 E CA 0.610 57.096 56.400 0.142 0.000 0.818 58 E CB -0.574 29.197 29.700 0.119 0.000 0.758 58 E HN 0.311 nan 8.360 nan 0.000 0.467 59 Y N -0.143 120.139 120.300 -0.031 0.000 2.114 59 Y HA -0.263 4.294 4.550 0.010 0.000 0.284 59 Y C 1.559 177.338 175.900 -0.202 0.000 1.143 59 Y CA 1.722 59.713 58.100 -0.182 0.000 1.135 59 Y CB -0.368 37.878 38.460 -0.357 0.000 0.980 59 Y HN 0.051 nan 8.280 nan 0.000 0.499 60 W N 0.534 121.913 121.300 0.131 0.000 2.363 60 W HA -0.114 4.553 4.660 0.011 0.000 0.296 60 W C 2.444 178.959 176.519 -0.007 0.000 1.212 60 W CA 1.172 58.544 57.345 0.046 0.000 1.260 60 W CB -0.437 29.131 29.460 0.179 0.000 1.131 60 W HN 0.110 nan 8.180 nan 0.000 0.530 61 E N 0.972 121.306 120.200 0.224 0.000 2.051 61 E HA -0.224 4.133 4.350 0.011 0.000 0.192 61 E C 2.152 178.774 176.600 0.036 0.000 0.991 61 E CA 1.590 58.071 56.400 0.135 0.000 0.799 61 E CB -0.260 29.512 29.700 0.119 0.000 0.748 61 E HN 0.142 nan 8.360 nan 0.000 0.449 62 R N 0.139 120.610 120.500 -0.048 0.000 2.073 62 R HA -0.139 4.207 4.340 0.011 0.000 0.234 62 R C 1.964 178.147 176.300 -0.194 0.000 1.134 62 R CA 1.644 57.673 56.100 -0.117 0.000 0.952 62 R CB -0.092 30.121 30.300 -0.145 0.000 0.850 62 R HN 0.124 nan 8.270 nan 0.000 0.433 63 E N -0.164 119.838 120.200 -0.330 0.000 2.106 63 E HA -0.117 4.240 4.350 0.011 0.000 0.192 63 E C 1.982 178.588 176.600 0.009 0.000 0.984 63 E CA 1.658 57.826 56.400 -0.387 0.000 0.806 63 E CB -0.297 28.920 29.700 -0.805 0.000 0.750 63 E HN 0.405 nan 8.360 nan 0.000 0.458 64 T N 1.525 116.174 114.554 0.159 0.000 2.684 64 T HA -0.200 4.157 4.350 0.011 0.000 0.267 64 T C 1.911 176.614 174.700 0.005 0.000 1.036 64 T CA 1.668 63.887 62.100 0.199 0.000 1.148 64 T CB -0.174 68.842 68.868 0.247 0.000 0.863 64 T HN 0.026 nan 8.240 nan 0.000 0.436 65 Q N 1.174 120.972 119.800 -0.002 0.000 2.124 65 Q HA -0.003 4.343 4.340 0.011 0.000 0.202 65 Q C 2.088 178.040 176.000 -0.080 0.000 0.977 65 Q CA 1.527 57.311 55.803 -0.032 0.000 0.850 65 Q CB -0.171 28.557 28.738 -0.017 0.000 0.901 65 Q HN 0.444 nan 8.270 nan 0.000 0.429 66 K N -0.741 119.599 120.400 -0.101 0.000 2.148 66 K HA -0.018 4.308 4.320 0.011 0.000 0.204 66 K C 1.939 178.450 176.600 -0.148 0.000 1.050 66 K CA 0.961 57.174 56.287 -0.124 0.000 0.942 66 K CB -0.132 32.270 32.500 -0.163 0.000 0.724 66 K HN 0.230 nan 8.250 nan 0.000 0.446 67 A N 1.916 124.622 122.820 -0.190 0.000 1.969 67 A HA -0.144 4.183 4.320 0.011 0.000 0.218 67 A C 1.840 179.112 177.584 -0.520 0.000 1.169 67 A CA 1.267 53.050 52.037 -0.424 0.000 0.635 67 A CB -0.172 18.196 19.000 -1.053 0.000 0.810 67 A HN 0.164 nan 8.150 nan 0.000 0.445 68 K N -0.744 119.451 120.400 -0.341 0.000 2.217 68 K HA -0.057 4.270 4.320 0.011 0.000 0.202 68 K C 2.018 178.543 176.600 -0.125 0.000 1.051 68 K CA 0.865 57.050 56.287 -0.169 0.000 0.952 68 K CB -0.234 32.236 32.500 -0.049 0.000 0.736 68 K HN 0.474 nan 8.250 nan 0.000 0.453 69 G N 0.856 109.586 108.800 -0.116 0.000 2.408 69 G HA2 -0.204 3.763 3.960 0.011 0.000 0.215 69 G HA3 -0.204 3.763 3.960 0.011 0.000 0.215 69 G C 1.425 176.316 174.900 -0.014 0.000 1.156 69 G CA 0.126 45.198 45.100 -0.047 0.000 0.793 69 G HN 0.123 nan 8.290 nan 0.000 0.535 70 Q N 0.293 120.024 119.800 -0.115 0.000 2.084 70 Q HA -0.093 4.253 4.340 0.011 0.000 0.202 70 Q C 2.332 178.244 176.000 -0.146 0.000 0.978 70 Q CA 1.395 57.165 55.803 -0.056 0.000 0.844 70 Q CB -0.393 28.252 28.738 -0.154 0.000 0.898 70 Q HN 0.735 nan 8.270 nan 0.000 0.426 71 E N 0.169 119.986 120.200 -0.638 0.000 2.097 71 E HA -0.224 4.132 4.350 0.011 0.000 0.196 71 E C 1.845 178.430 176.600 -0.024 0.000 1.000 71 E CA 1.075 57.174 56.400 -0.502 0.000 0.804 71 E CB 0.271 29.788 29.700 -0.304 0.000 0.740 71 E HN 0.246 nan 8.360 nan 0.000 0.454 72 Q N -0.621 119.190 119.800 0.018 0.000 2.123 72 Q HA -0.156 4.191 4.340 0.011 0.000 0.199 72 Q C 1.737 177.812 176.000 0.124 0.000 0.966 72 Q CA 1.127 56.968 55.803 0.065 0.000 0.845 72 Q CB -0.545 28.215 28.738 0.037 0.000 0.907 72 Q HN 0.496 nan 8.270 nan 0.000 0.439 73 W N 0.520 121.832 121.300 0.019 0.000 2.358 73 W HA -0.201 4.464 4.660 0.009 0.000 0.303 73 W C 1.592 178.121 176.519 0.017 0.000 1.208 73 W CA 1.260 58.616 57.345 0.018 0.000 1.274 73 W CB -0.307 29.176 29.460 0.038 0.000 1.138 73 W HN 0.031 nan 8.180 nan 0.000 0.515 74 F N 0.428 120.563 119.950 0.307 0.000 2.293 74 F HA -0.095 4.439 4.527 0.011 0.000 0.300 74 F C 2.472 178.281 175.800 0.015 0.000 1.086 74 F CA 1.714 59.853 58.000 0.232 0.000 1.375 74 F CB -0.727 38.449 39.000 0.293 0.000 1.045 74 F HN -0.211 nan 8.300 nan 0.000 0.516 75 R N -0.411 120.172 120.500 0.139 0.000 2.062 75 R HA -0.105 4.241 4.340 0.011 0.000 0.231 75 R C 2.193 178.431 176.300 -0.103 0.000 1.136 75 R CA 1.575 57.693 56.100 0.031 0.000 0.948 75 R CB -0.893 29.425 30.300 0.029 0.000 0.845 75 R HN 0.120 nan 8.270 nan 0.000 0.430 76 V N 0.639 120.442 119.914 -0.185 0.000 2.407 76 V HA -0.229 3.897 4.120 0.011 0.000 0.248 76 V C 2.168 178.018 176.094 -0.406 0.000 1.055 76 V CA 1.868 64.002 62.300 -0.277 0.000 1.049 76 V CB -0.311 31.334 31.823 -0.296 0.000 0.662 76 V HN 0.304 nan 8.190 nan 0.000 0.455 77 S N -0.037 115.316 115.700 -0.578 0.000 2.368 77 S HA -0.127 4.349 4.470 0.011 0.000 0.224 77 S C 1.895 176.206 174.600 -0.482 0.000 1.029 77 S CA 1.127 58.925 58.200 -0.670 0.000 0.988 77 S CB -0.353 62.242 63.200 -1.008 0.000 0.838 77 S HN 0.331 nan 8.310 nan 0.000 0.462 78 L N 1.677 122.711 121.223 -0.315 0.000 2.079 78 L HA -0.020 4.326 4.340 0.011 0.000 0.210 78 L C 2.376 179.084 176.870 -0.271 0.000 1.081 78 L CA 1.619 56.320 54.840 -0.232 0.000 0.752 78 L CB -0.825 41.209 42.059 -0.040 0.000 0.896 78 L HN 0.207 nan 8.230 nan 0.000 0.433 79 R N -0.875 119.474 120.500 -0.251 0.000 2.092 79 R HA -0.111 4.235 4.340 0.011 0.000 0.231 79 R C 1.991 178.084 176.300 -0.345 0.000 1.119 79 R CA 1.116 57.073 56.100 -0.239 0.000 0.970 79 R CB 0.023 30.210 30.300 -0.189 0.000 0.864 79 R HN 0.412 nan 8.270 nan 0.000 0.440 80 N N 0.546 118.972 118.700 -0.456 0.000 2.188 80 N HA -0.139 4.607 4.740 0.011 0.000 0.184 80 N C 1.753 176.682 175.510 -0.967 0.000 1.018 80 N CA 1.005 53.637 53.050 -0.698 0.000 0.858 80 N CB -0.183 37.910 38.487 -0.656 0.000 0.989 80 N HN 0.206 nan 8.380 nan 0.000 0.426 81 L N 0.623 121.439 121.223 -0.679 0.000 2.046 81 L HA -0.107 4.240 4.340 0.011 0.000 0.208 81 L C 2.192 178.899 176.870 -0.271 0.000 1.077 81 L CA 0.805 55.334 54.840 -0.518 0.000 0.747 81 L CB -0.449 41.084 42.059 -0.877 0.000 0.896 81 L HN 0.129 nan 8.230 nan 0.000 0.432 82 L N -0.588 120.456 121.223 -0.297 0.000 2.043 82 L HA -0.201 4.145 4.340 0.011 0.000 0.212 82 L C 2.620 179.424 176.870 -0.110 0.000 1.075 82 L CA 1.499 56.243 54.840 -0.160 0.000 0.752 82 L CB -1.182 40.780 42.059 -0.162 0.000 0.891 82 L HN 0.370 nan 8.230 nan 0.000 0.432 83 G N -1.218 107.443 108.800 -0.231 0.000 2.408 83 G HA2 -0.259 3.707 3.960 0.011 0.000 0.217 83 G HA3 -0.259 3.707 3.960 0.011 0.000 0.217 83 G C 1.254 176.113 174.900 -0.067 0.000 1.150 83 G CA 0.468 45.456 45.100 -0.186 0.000 0.776 83 G HN 0.210 nan 8.290 nan 0.000 0.542 84 Y N -0.217 120.018 120.300 -0.108 0.000 2.133 84 Y HA 0.051 4.608 4.550 0.011 0.000 0.287 84 Y C 2.284 178.069 175.900 -0.193 0.000 1.134 84 Y CA 0.058 58.043 58.100 -0.191 0.000 1.133 84 Y CB -1.029 37.252 38.460 -0.298 0.000 0.987 84 Y HN 0.255 nan 8.280 nan 0.000 0.502 85 Y N 0.486 120.872 120.300 0.143 0.000 2.502 85 Y HA 0.046 4.603 4.550 0.011 0.000 0.295 85 Y C 0.477 176.422 175.900 0.075 0.000 1.193 85 Y CA -0.048 58.125 58.100 0.122 0.000 1.295 85 Y CB -0.659 37.908 38.460 0.178 0.000 1.059 85 Y HN 0.134 nan 8.280 nan 0.000 0.514 86 N N 1.797 120.587 118.700 0.150 0.000 2.714 86 N HA -0.226 4.521 4.740 0.011 0.000 0.253 86 N C -0.616 174.954 175.510 0.101 0.000 1.024 86 N CA 0.816 53.921 53.050 0.092 0.000 0.726 86 N CB -1.005 37.524 38.487 0.070 0.000 0.908 86 N HN 0.549 nan 8.380 nan 0.000 0.542 87 Q N -0.548 119.311 119.800 0.098 0.000 2.194 87 Q HA 0.654 5.000 4.340 0.011 0.000 0.245 87 Q C 0.423 176.452 176.000 0.049 0.000 0.993 87 Q CA -0.693 55.162 55.803 0.086 0.000 0.930 87 Q CB 1.238 30.033 28.738 0.094 0.000 1.238 87 Q HN 0.407 nan 8.270 nan 0.000 0.486 88 S N -0.718 115.023 115.700 0.067 0.000 2.739 88 S HA 0.848 5.325 4.470 0.011 0.000 0.306 88 S C -0.871 173.768 174.600 0.066 0.000 1.115 88 S CA -0.988 57.240 58.200 0.047 0.000 0.985 88 S CB 1.465 64.691 63.200 0.043 0.000 1.133 88 S HN 0.662 nan 8.310 nan 0.000 0.541 89 A N -0.093 122.752 122.820 0.040 0.000 2.301 89 A HA 0.777 5.103 4.320 0.011 0.000 0.312 89 A C 0.294 177.907 177.584 0.048 0.000 1.182 89 A CA -0.377 51.691 52.037 0.050 0.000 0.826 89 A CB 0.217 19.229 19.000 0.019 0.000 1.134 89 A HN 1.431 nan 8.150 nan 0.000 0.501 90 G N 0.806 109.641 108.800 0.057 0.000 2.723 90 G HA2 0.558 4.525 3.960 0.011 0.000 0.295 90 G HA3 0.558 4.525 3.960 0.011 0.000 0.295 90 G C 0.012 174.957 174.900 0.075 0.000 1.464 90 G CA 0.228 45.381 45.100 0.088 0.000 1.012 90 G HN 1.110 nan 8.290 nan 0.000 0.522 91 G N 0.424 109.287 108.800 0.106 0.000 2.945 91 G HA2 0.561 4.528 3.960 0.011 0.000 0.156 91 G HA3 0.561 4.528 3.960 0.011 0.000 0.156 91 G C -0.232 174.561 174.900 -0.177 0.000 1.375 91 G CA -0.360 44.704 45.100 -0.061 0.000 1.039 91 G HN 0.775 nan 8.290 nan 0.000 0.586 92 S N 0.498 115.939 115.700 -0.432 0.000 2.640 92 S HA 0.592 5.069 4.470 0.011 0.000 0.320 92 S C -1.156 173.106 174.600 -0.564 0.000 1.097 92 S CA -0.544 57.455 58.200 -0.335 0.000 1.092 92 S CB 0.782 63.872 63.200 -0.182 0.000 0.988 92 S HN 0.499 nan 8.310 nan 0.000 0.470 93 H N 0.815 119.909 119.070 0.039 0.000 2.894 93 H HA 0.578 5.141 4.556 0.011 0.000 0.368 93 H C -0.749 174.629 175.328 0.084 0.000 1.181 93 H CA -0.696 55.374 56.048 0.036 0.000 1.146 93 H CB 2.038 31.895 29.762 0.158 0.000 1.839 93 H HN 0.400 nan 8.280 nan 0.000 0.557 94 T N 2.331 117.001 114.554 0.194 0.000 2.879 94 T HA 0.324 4.680 4.350 0.011 0.000 0.290 94 T C -0.763 174.129 174.700 0.320 0.000 0.993 94 T CA -0.589 61.632 62.100 0.201 0.000 0.975 94 T CB 1.312 70.242 68.868 0.103 0.000 0.981 94 T HN 0.191 nan 8.240 nan 0.000 0.439 95 L N 3.654 125.113 121.223 0.394 0.000 2.356 95 L HA 0.627 4.974 4.340 0.011 0.000 0.277 95 L C -0.823 176.370 176.870 0.538 0.000 0.996 95 L CA -0.156 54.969 54.840 0.475 0.000 0.822 95 L CB 1.745 44.084 42.059 0.467 0.000 1.256 95 L HN 0.641 nan 8.230 nan 0.000 0.413 96 Q N 3.329 123.420 119.800 0.485 0.000 2.413 96 Q HA 0.660 5.006 4.340 0.011 0.000 0.276 96 Q C -1.616 174.626 176.000 0.405 0.000 1.099 96 Q CA -0.732 55.325 55.803 0.422 0.000 0.814 96 Q CB 2.789 31.683 28.738 0.260 0.000 1.379 96 Q HN 0.663 nan 8.270 nan 0.000 0.436 97 Q N 1.838 121.808 119.800 0.284 0.000 2.345 97 Q HA 0.631 4.977 4.340 0.011 0.000 0.275 97 Q C -1.721 174.190 176.000 -0.147 0.000 1.063 97 Q CA -0.606 55.183 55.803 -0.024 0.000 0.819 97 Q CB 1.902 30.562 28.738 -0.130 0.000 1.356 97 Q HN 0.595 nan 8.270 nan 0.000 0.418 98 M N 2.569 121.988 119.600 -0.301 0.000 2.311 98 M HA 0.550 5.037 4.480 0.011 0.000 0.325 98 M C -1.183 174.998 176.300 -0.199 0.000 1.061 98 M CA -0.571 54.491 55.300 -0.397 0.000 0.957 98 M CB 2.390 34.675 32.600 -0.525 0.000 1.646 98 M HN 0.888 nan 8.290 nan 0.000 0.434 99 S N 1.395 117.070 115.700 -0.042 0.000 2.556 99 S HA 1.040 5.517 4.470 0.011 0.000 0.271 99 S C -0.568 174.210 174.600 0.298 0.000 1.135 99 S CA -0.545 57.729 58.200 0.124 0.000 0.858 99 S CB 2.422 65.676 63.200 0.091 0.000 1.114 99 S HN 1.136 nan 8.310 nan 0.000 0.468 100 G N -0.483 108.546 108.800 0.381 0.000 2.341 100 G HA2 0.468 4.435 3.960 0.011 0.000 0.293 100 G HA3 0.468 4.435 3.960 0.011 0.000 0.293 100 G C -1.106 174.032 174.900 0.396 0.000 1.298 100 G CA -0.148 45.206 45.100 0.423 0.000 0.868 100 G HN 2.002 nan 8.290 nan 0.000 0.540 101 c N -0.512 118.282 118.600 0.323 0.000 2.547 101 c HA 0.833 5.409 4.570 0.011 0.000 0.313 101 c C -0.934 173.303 174.090 0.245 0.000 1.191 101 c CA -1.379 55.094 56.329 0.239 0.000 1.474 101 c CB 1.558 44.133 42.510 0.109 0.000 2.081 101 c HN 0.678 nan 8.230 nan 0.000 0.476 102 D N 2.043 122.585 120.400 0.236 0.000 2.210 102 D HA 0.609 5.255 4.640 0.011 0.000 0.249 102 D C -0.406 175.972 176.300 0.130 0.000 1.078 102 D CA 0.146 54.265 54.000 0.197 0.000 0.875 102 D CB 1.605 42.535 40.800 0.215 0.000 1.175 102 D HN 0.596 nan 8.370 nan 0.000 0.440 103 L N 1.370 122.678 121.223 0.142 0.000 2.334 103 L HA 0.529 4.876 4.340 0.011 0.000 0.276 103 L C 1.153 178.059 176.870 0.061 0.000 1.014 103 L CA -0.940 53.978 54.840 0.130 0.000 0.815 103 L CB 1.974 44.168 42.059 0.224 0.000 1.268 103 L HN 0.306 nan 8.230 nan 0.000 0.428 104 G N 0.032 108.830 108.800 -0.003 0.000 2.616 104 G HA2 0.204 4.170 3.960 0.011 0.000 0.268 104 G HA3 0.204 4.170 3.960 0.011 0.000 0.268 104 G C 0.969 175.713 174.900 -0.261 0.000 1.213 104 G CA 0.172 45.213 45.100 -0.099 0.000 0.926 104 G HN 0.751 nan 8.290 nan 0.000 0.523 105 S N -0.654 114.841 115.700 -0.342 0.000 2.442 105 S HA -0.153 4.324 4.470 0.011 0.000 0.236 105 S C 1.481 175.542 174.600 -0.898 0.000 1.007 105 S CA 1.622 59.462 58.200 -0.600 0.000 0.965 105 S CB -0.183 62.803 63.200 -0.356 0.000 0.773 105 S HN 0.665 nan 8.310 nan 0.000 0.504 106 D N -0.221 119.881 120.400 -0.496 0.000 2.349 106 D HA -0.086 4.560 4.640 0.011 0.000 0.224 106 D C 0.233 176.464 176.300 -0.115 0.000 1.029 106 D CA -0.006 53.820 54.000 -0.290 0.000 0.879 106 D CB -1.166 39.584 40.800 -0.084 0.000 0.906 106 D HN 0.722 nan 8.370 nan 0.000 0.528 107 W N -0.453 120.884 121.300 0.063 0.000 2.829 107 W HA -0.238 4.427 4.660 0.010 0.000 0.293 107 W C 0.517 177.143 176.519 0.178 0.000 1.133 107 W CA -0.151 57.265 57.345 0.118 0.000 0.572 107 W CB -2.332 27.108 29.460 -0.033 0.000 2.175 107 W HN 0.094 nan 8.180 nan 0.000 1.311 108 R N 1.095 121.719 120.500 0.206 0.000 2.643 108 R HA 0.642 4.988 4.340 0.011 0.000 0.272 108 R C 0.121 176.480 176.300 0.098 0.000 0.995 108 R CA -1.061 55.127 56.100 0.146 0.000 1.032 108 R CB 0.791 31.139 30.300 0.080 0.000 1.126 108 R HN 0.053 nan 8.270 nan 0.000 0.505 109 L N 3.942 125.206 121.223 0.067 0.000 2.534 109 L HA 0.049 4.396 4.340 0.011 0.000 0.271 109 L C 0.154 177.034 176.870 0.016 0.000 1.178 109 L CA 0.633 55.494 54.840 0.035 0.000 0.907 109 L CB 0.462 42.527 42.059 0.011 0.000 1.164 109 L HN 0.797 nan 8.230 nan 0.000 0.482 110 L N 4.205 125.438 121.223 0.017 0.000 2.189 110 L HA 0.300 4.647 4.340 0.011 0.000 0.199 110 L C 0.946 177.794 176.870 -0.036 0.000 1.074 110 L CA 0.209 55.047 54.840 -0.002 0.000 0.783 110 L CB 0.117 42.183 42.059 0.013 0.000 0.955 110 L HN 0.644 nan 8.230 nan 0.000 0.460 111 R N -1.025 119.447 120.500 -0.047 0.000 2.604 111 R HA 0.437 4.783 4.340 0.011 0.000 0.270 111 R C -1.199 174.969 176.300 -0.219 0.000 1.052 111 R CA -0.386 55.605 56.100 -0.183 0.000 0.902 111 R CB 1.978 32.103 30.300 -0.291 0.000 1.233 111 R HN 0.082 nan 8.270 nan 0.000 0.455 112 G N 2.115 110.741 108.800 -0.291 0.000 2.388 112 G HA2 0.569 4.535 3.960 0.011 0.000 0.330 112 G HA3 0.569 4.535 3.960 0.011 0.000 0.330 112 G C -1.612 173.078 174.900 -0.351 0.000 1.142 112 G CA -0.235 44.759 45.100 -0.177 0.000 0.908 112 G HN 0.377 nan 8.290 nan 0.000 0.473 113 Y N 0.070 120.402 120.300 0.053 0.000 2.446 113 Y HA 0.670 5.228 4.550 0.013 0.000 0.345 113 Y C -0.277 175.625 175.900 0.003 0.000 0.984 113 Y CA -0.999 57.115 58.100 0.023 0.000 1.058 113 Y CB 2.798 41.273 38.460 0.025 0.000 1.220 113 Y HN 0.488 nan 8.280 nan 0.000 0.455 114 L N 4.686 125.977 121.223 0.114 0.000 2.661 114 L HA 0.439 4.785 4.340 0.011 0.000 0.263 114 L C -1.629 175.259 176.870 0.030 0.000 0.956 114 L CA -0.282 54.551 54.840 -0.012 0.000 0.918 114 L CB 1.418 43.428 42.059 -0.081 0.000 1.280 114 L HN 0.776 nan 8.230 nan 0.000 0.416 115 Q N 3.277 123.004 119.800 -0.122 0.000 2.340 115 Q HA 0.661 5.008 4.340 0.011 0.000 0.276 115 Q C -1.752 174.129 176.000 -0.198 0.000 1.048 115 Q CA -0.762 55.044 55.803 0.005 0.000 0.832 115 Q CB 2.327 31.118 28.738 0.088 0.000 1.373 115 Q HN 0.423 nan 8.270 nan 0.000 0.409 116 F N 0.454 120.553 119.950 0.249 0.000 2.561 116 F HA 0.864 5.397 4.527 0.009 0.000 0.321 116 F C -0.274 175.695 175.800 0.282 0.000 1.065 116 F CA -0.791 57.367 58.000 0.263 0.000 0.934 116 F CB 2.498 41.679 39.000 0.301 0.000 1.215 116 F HN 0.793 nan 8.300 nan 0.000 0.471 117 A N 1.835 124.919 122.820 0.441 0.000 2.393 117 A HA 0.684 5.011 4.320 0.011 0.000 0.306 117 A C -2.360 175.447 177.584 0.372 0.000 1.050 117 A CA -0.596 51.661 52.037 0.366 0.000 0.724 117 A CB 1.079 20.228 19.000 0.248 0.000 1.248 117 A HN 0.657 nan 8.150 nan 0.000 0.424 118 Y N 1.600 122.001 120.300 0.169 0.000 2.364 118 Y HA 0.458 5.015 4.550 0.011 0.000 0.340 118 Y C 0.475 176.397 175.900 0.036 0.000 0.975 118 Y CA -0.844 57.285 58.100 0.049 0.000 1.089 118 Y CB 1.131 39.542 38.460 -0.082 0.000 1.192 118 Y HN 0.921 nan 8.280 nan 0.000 0.454 119 E N 3.647 123.622 120.200 -0.376 0.000 2.791 119 E HA -0.249 4.107 4.350 0.011 0.000 0.271 119 E C 1.046 177.581 176.600 -0.108 0.000 1.044 119 E CA 1.267 57.459 56.400 -0.347 0.000 0.814 119 E CB -1.701 27.674 29.700 -0.542 0.000 1.400 119 E HN 1.346 nan 8.360 nan 0.000 0.423 120 G N 0.110 108.911 108.800 0.001 0.000 2.175 120 G HA2 -0.362 3.604 3.960 0.011 0.000 0.244 120 G HA3 -0.362 3.604 3.960 0.011 0.000 0.244 120 G C 0.241 175.182 174.900 0.068 0.000 0.982 120 G CA 0.554 45.681 45.100 0.045 0.000 0.641 120 G HN 0.540 nan 8.290 nan 0.000 0.527 121 R N 0.081 120.630 120.500 0.082 0.000 2.803 121 R HA 0.647 4.993 4.340 0.011 0.000 0.276 121 R C -1.115 175.294 176.300 0.182 0.000 0.978 121 R CA -1.021 55.145 56.100 0.110 0.000 0.939 121 R CB 1.194 31.543 30.300 0.082 0.000 1.179 121 R HN -0.036 nan 8.270 nan 0.000 0.472 122 D N 1.080 121.583 120.400 0.172 0.000 2.629 122 D HA -0.120 4.527 4.640 0.011 0.000 0.228 122 D C -0.332 176.143 176.300 0.293 0.000 1.127 122 D CA 0.766 54.892 54.000 0.211 0.000 0.855 122 D CB 0.346 41.236 40.800 0.151 0.000 1.180 122 D HN 0.564 nan 8.370 nan 0.000 0.484 123 Y N 2.216 122.641 120.300 0.209 0.000 2.808 123 Y HA 0.395 4.951 4.550 0.011 0.000 0.244 123 Y C 0.136 176.128 175.900 0.153 0.000 1.033 123 Y CA -0.044 58.177 58.100 0.203 0.000 1.415 123 Y CB 0.618 39.223 38.460 0.243 0.000 1.420 123 Y HN 0.414 nan 8.280 nan 0.000 0.484 124 I N 0.923 121.695 120.570 0.337 0.000 2.722 124 I HA 0.673 4.849 4.170 0.011 0.000 0.295 124 I C -1.664 174.739 176.117 0.477 0.000 1.161 124 I CA -0.967 60.486 61.300 0.254 0.000 1.032 124 I CB 1.991 40.030 38.000 0.065 0.000 1.244 124 I HN 0.220 nan 8.210 nan 0.000 0.421 125 A N 6.323 129.408 122.820 0.441 0.000 2.435 125 A HA 0.724 5.050 4.320 0.011 0.000 0.304 125 A C -1.686 176.173 177.584 0.458 0.000 1.064 125 A CA -0.555 51.731 52.037 0.416 0.000 0.727 125 A CB 1.677 20.822 19.000 0.241 0.000 1.284 125 A HN 0.639 nan 8.150 nan 0.000 0.415 126 L N 2.006 123.378 121.223 0.248 0.000 2.305 126 L HA 0.356 4.703 4.340 0.011 0.000 0.281 126 L C -0.105 176.687 176.870 -0.130 0.000 1.085 126 L CA -0.218 54.493 54.840 -0.216 0.000 0.813 126 L CB 0.342 42.145 42.059 -0.426 0.000 1.157 126 L HN 0.704 nan 8.230 nan 0.000 0.436 127 N N 3.037 121.631 118.700 -0.178 0.000 2.399 127 N HA -0.013 4.734 4.740 0.011 0.000 0.250 127 N C 0.717 176.142 175.510 -0.141 0.000 1.272 127 N CA -0.106 52.878 53.050 -0.109 0.000 0.928 127 N CB 0.408 38.844 38.487 -0.085 0.000 1.158 127 N HN 0.710 nan 8.380 nan 0.000 0.463 128 E N 0.171 120.301 120.200 -0.115 0.000 2.219 128 E HA -0.243 4.114 4.350 0.011 0.000 0.198 128 E C 0.482 177.007 176.600 -0.126 0.000 0.998 128 E CA 1.294 57.609 56.400 -0.141 0.000 0.818 128 E CB 0.087 29.721 29.700 -0.109 0.000 0.741 128 E HN 0.583 nan 8.360 nan 0.000 0.477 129 D N 0.176 120.511 120.400 -0.108 0.000 2.312 129 D HA -0.196 4.450 4.640 0.011 0.000 0.211 129 D C 1.151 177.386 176.300 -0.108 0.000 0.964 129 D CA 0.615 54.559 54.000 -0.093 0.000 0.877 129 D CB -0.332 40.423 40.800 -0.074 0.000 0.924 129 D HN 0.409 nan 8.370 nan 0.000 0.515 130 L N -1.743 119.388 121.223 -0.153 0.000 4.291 130 L HA -0.287 4.059 4.340 0.011 0.000 0.413 130 L C 1.139 177.901 176.870 -0.181 0.000 1.162 130 L CA 0.877 55.615 54.840 -0.171 0.000 0.961 130 L CB -1.771 40.229 42.059 -0.099 0.000 2.095 130 L HN 0.152 nan 8.230 nan 0.000 0.838 131 K N -0.937 119.342 120.400 -0.202 0.000 2.485 131 K HA 0.167 4.494 4.320 0.011 0.000 0.200 131 K C 0.918 177.390 176.600 -0.213 0.000 1.352 131 K CA 0.974 57.171 56.287 -0.150 0.000 0.953 131 K CB 0.841 33.302 32.500 -0.065 0.000 1.387 131 K HN 0.445 nan 8.250 nan 0.000 0.512 132 T N -1.385 113.028 114.554 -0.236 0.000 2.945 132 T HA 0.499 4.856 4.350 0.011 0.000 0.286 132 T C -0.836 173.694 174.700 -0.282 0.000 1.025 132 T CA -0.784 61.224 62.100 -0.154 0.000 1.039 132 T CB 1.087 69.939 68.868 -0.026 0.000 1.068 132 T HN 0.071 nan 8.240 nan 0.000 0.497 133 W N 0.193 121.552 121.300 0.097 0.000 2.666 133 W HA 0.553 5.218 4.660 0.008 0.000 0.334 133 W C -0.314 176.236 176.519 0.052 0.000 1.051 133 W CA -0.745 56.663 57.345 0.105 0.000 1.224 133 W CB 1.967 31.515 29.460 0.146 0.000 1.405 133 W HN 0.576 nan 8.180 nan 0.000 0.513 134 T N 2.640 117.366 114.554 0.287 0.000 2.770 134 T HA 0.629 4.985 4.350 0.011 0.000 0.283 134 T C -0.241 174.533 174.700 0.124 0.000 0.988 134 T CA -0.449 61.746 62.100 0.157 0.000 0.957 134 T CB 0.823 69.755 68.868 0.108 0.000 0.930 134 T HN 0.479 nan 8.240 nan 0.000 0.443 135 A N 2.149 124.985 122.820 0.026 0.000 2.290 135 A HA 0.751 5.077 4.320 0.011 0.000 0.310 135 A C 1.304 178.839 177.584 -0.082 0.000 1.202 135 A CA -0.539 51.440 52.037 -0.096 0.000 0.837 135 A CB 0.552 19.431 19.000 -0.201 0.000 1.139 135 A HN 0.954 nan 8.150 nan 0.000 0.509 136 A N 1.922 124.684 122.820 -0.097 0.000 1.970 136 A HA 0.283 4.609 4.320 0.011 0.000 0.216 136 A C 0.768 178.332 177.584 -0.033 0.000 1.170 136 A CA 1.697 53.719 52.037 -0.025 0.000 0.645 136 A CB -0.279 18.744 19.000 0.039 0.000 0.816 136 A HN 0.936 nan 8.150 nan 0.000 0.447 137 D N -4.044 116.299 120.400 -0.096 0.000 2.812 137 D HA 0.212 4.858 4.640 0.011 0.000 0.318 137 D C 0.692 176.901 176.300 -0.151 0.000 1.234 137 D CA -0.570 53.391 54.000 -0.064 0.000 0.989 137 D CB 0.018 40.846 40.800 0.047 0.000 1.442 137 D HN -0.078 nan 8.370 nan 0.000 0.537 138 M N -0.102 119.420 119.600 -0.129 0.000 2.159 138 M HA -0.031 4.455 4.480 0.011 0.000 0.263 138 M C 1.791 177.910 176.300 -0.301 0.000 1.063 138 M CA 2.054 57.245 55.300 -0.181 0.000 1.110 138 M CB -0.226 32.294 32.600 -0.132 0.000 1.374 138 M HN 0.605 nan 8.290 nan 0.000 0.411 139 A N -0.084 122.505 122.820 -0.384 0.000 1.898 139 A HA -0.009 4.318 4.320 0.011 0.000 0.216 139 A C 2.188 179.421 177.584 -0.585 0.000 1.181 139 A CA 1.615 53.318 52.037 -0.556 0.000 0.620 139 A CB -0.952 17.513 19.000 -0.892 0.000 0.819 139 A HN 0.586 nan 8.150 nan 0.000 0.442 140 A N -0.921 121.507 122.820 -0.653 0.000 2.121 140 A HA -0.115 4.211 4.320 0.011 0.000 0.218 140 A C 2.036 179.245 177.584 -0.625 0.000 1.154 140 A CA 1.858 53.300 52.037 -0.992 0.000 0.679 140 A CB -0.403 17.798 19.000 -1.332 0.000 0.795 140 A HN 0.569 nan 8.150 nan 0.000 0.458 141 Q N 0.334 119.858 119.800 -0.460 0.000 2.119 141 Q HA -0.105 4.241 4.340 0.011 0.000 0.201 141 Q C 1.625 177.400 176.000 -0.374 0.000 0.972 141 Q CA 1.824 57.423 55.803 -0.339 0.000 0.847 141 Q CB -0.521 28.069 28.738 -0.247 0.000 0.903 141 Q HN 0.710 nan 8.270 nan 0.000 0.433 142 I N -0.319 119.959 120.570 -0.487 0.000 2.163 142 I HA -0.314 3.862 4.170 0.011 0.000 0.243 142 I C 2.091 177.898 176.117 -0.517 0.000 1.085 142 I CA 1.651 62.636 61.300 -0.524 0.000 1.347 142 I CB -0.761 36.747 38.000 -0.820 0.000 1.044 142 I HN 0.194 nan 8.210 nan 0.000 0.408 143 T N 0.447 114.618 114.554 -0.638 0.000 2.684 143 T HA -0.241 4.116 4.350 0.011 0.000 0.267 143 T C 2.012 176.202 174.700 -0.850 0.000 1.036 143 T CA 1.527 63.147 62.100 -0.800 0.000 1.148 143 T CB -0.365 67.988 68.868 -0.859 0.000 0.863 143 T HN 0.307 nan 8.240 nan 0.000 0.436 144 R N 0.753 120.886 120.500 -0.611 0.000 2.094 144 R HA -0.127 4.220 4.340 0.011 0.000 0.239 144 R C 2.526 178.710 176.300 -0.192 0.000 1.137 144 R CA 1.395 57.263 56.100 -0.387 0.000 0.943 144 R CB -0.051 30.126 30.300 -0.205 0.000 0.850 144 R HN 0.173 nan 8.270 nan 0.000 0.433 145 R N 0.699 121.098 120.500 -0.168 0.000 2.148 145 R HA -0.104 4.242 4.340 0.011 0.000 0.227 145 R C 2.137 178.418 176.300 -0.032 0.000 1.103 145 R CA 1.108 57.167 56.100 -0.069 0.000 0.983 145 R CB -0.438 29.811 30.300 -0.085 0.000 0.874 145 R HN 0.336 nan 8.270 nan 0.000 0.451 146 K N -0.472 119.873 120.400 -0.091 0.000 2.148 146 K HA -0.132 4.194 4.320 0.011 0.000 0.204 146 K C 1.272 178.001 176.600 0.215 0.000 1.050 146 K CA 0.978 57.273 56.287 0.013 0.000 0.942 146 K CB 0.050 32.515 32.500 -0.060 0.000 0.724 146 K HN 0.095 nan 8.250 nan 0.000 0.446 147 W N 1.426 122.651 121.300 -0.126 0.000 2.863 147 W HA 0.138 4.803 4.660 0.008 0.000 0.258 147 W C 1.518 178.082 176.519 0.074 0.000 1.298 147 W CA 0.075 57.358 57.345 -0.103 0.000 1.451 147 W CB -0.045 29.149 29.460 -0.443 0.000 1.107 147 W HN 0.196 nan 8.180 nan 0.000 0.641 148 E N -0.289 120.081 120.200 0.284 0.000 2.076 148 E HA -0.160 4.197 4.350 0.011 0.000 0.190 148 E C 2.091 178.801 176.600 0.183 0.000 0.979 148 E CA 0.924 57.484 56.400 0.267 0.000 0.807 148 E CB -0.075 29.750 29.700 0.207 0.000 0.761 148 E HN 0.220 nan 8.360 nan 0.000 0.454 149 Q N 0.081 119.964 119.800 0.137 0.000 2.084 149 Q HA -0.119 4.227 4.340 0.011 0.000 0.202 149 Q C 2.223 178.283 176.000 0.100 0.000 0.978 149 Q CA 1.741 57.603 55.803 0.099 0.000 0.844 149 Q CB -0.004 28.777 28.738 0.070 0.000 0.898 149 Q HN 0.229 nan 8.270 nan 0.000 0.426 150 S N -1.258 114.515 115.700 0.122 0.000 2.575 150 S HA 0.181 4.657 4.470 0.011 0.000 0.215 150 S C 1.127 175.781 174.600 0.090 0.000 0.966 150 S CA 0.351 58.605 58.200 0.091 0.000 0.911 150 S CB 0.413 63.663 63.200 0.083 0.000 0.780 150 S HN 0.454 nan 8.310 nan 0.000 0.514 151 G N 1.170 110.058 108.800 0.147 0.000 2.350 151 G HA2 -0.135 3.831 3.960 0.011 0.000 0.298 151 G HA3 -0.135 3.831 3.960 0.011 0.000 0.298 151 G C 0.788 175.785 174.900 0.161 0.000 1.037 151 G CA 0.172 45.373 45.100 0.168 0.000 1.074 151 G HN 1.077 nan 8.290 nan 0.000 0.511 152 A N -0.137 122.803 122.820 0.199 0.000 2.014 152 A HA 0.399 4.725 4.320 0.011 0.000 0.218 152 A C 2.789 180.625 177.584 0.419 0.000 1.163 152 A CA 1.980 54.097 52.037 0.132 0.000 0.652 152 A CB -0.502 18.375 19.000 -0.205 0.000 0.808 152 A HN 1.950 nan 8.150 nan 0.000 0.449 153 A N 0.318 123.491 122.820 0.587 0.000 1.948 153 A HA -0.224 4.103 4.320 0.011 0.000 0.220 153 A C 1.876 179.592 177.584 0.220 0.000 1.177 153 A CA 1.742 54.019 52.037 0.401 0.000 0.636 153 A CB -0.505 18.581 19.000 0.143 0.000 0.815 153 A HN 0.671 nan 8.150 nan 0.000 0.449 154 E N -1.602 118.697 120.200 0.166 0.000 2.106 154 E HA -0.208 4.149 4.350 0.011 0.000 0.192 154 E C 1.931 178.576 176.600 0.075 0.000 0.984 154 E CA 1.258 57.715 56.400 0.095 0.000 0.806 154 E CB -0.305 29.442 29.700 0.079 0.000 0.750 154 E HN 0.913 nan 8.360 nan 0.000 0.458 155 H N 0.068 119.103 119.070 -0.059 0.000 2.321 155 H HA -0.161 4.400 4.556 0.009 0.000 0.300 155 H C 1.517 176.753 175.328 -0.155 0.000 1.087 155 H CA 1.751 57.691 56.048 -0.181 0.000 1.319 155 H CB -0.184 29.349 29.762 -0.380 0.000 1.379 155 H HN 0.148 nan 8.280 nan 0.000 0.501 156 Y N 0.610 120.891 120.300 -0.031 0.000 2.314 156 Y HA -0.059 4.496 4.550 0.009 0.000 0.293 156 Y C 2.710 178.612 175.900 0.003 0.000 1.129 156 Y CA 1.255 59.331 58.100 -0.039 0.000 1.201 156 Y CB -0.267 38.239 38.460 0.077 0.000 0.999 156 Y HN 0.188 nan 8.280 nan 0.000 0.541 157 K N 0.509 120.985 120.400 0.126 0.000 2.063 157 K HA -0.198 4.129 4.320 0.011 0.000 0.208 157 K C 2.286 178.901 176.600 0.025 0.000 1.048 157 K CA 1.189 57.509 56.287 0.055 0.000 0.928 157 K CB -0.279 32.236 32.500 0.026 0.000 0.713 157 K HN 0.281 nan 8.250 nan 0.000 0.442 158 A N 0.352 123.171 122.820 -0.001 0.000 1.902 158 A HA -0.199 4.127 4.320 0.011 0.000 0.217 158 A C 2.050 179.628 177.584 -0.011 0.000 1.181 158 A CA 1.450 53.477 52.037 -0.017 0.000 0.623 158 A CB -0.889 18.093 19.000 -0.031 0.000 0.818 158 A HN 0.583 nan 8.150 nan 0.000 0.443 159 Y N 0.549 120.762 120.300 -0.144 0.000 2.114 159 Y HA -0.170 4.386 4.550 0.009 0.000 0.284 159 Y C 1.934 177.828 175.900 -0.009 0.000 1.143 159 Y CA 2.002 60.044 58.100 -0.097 0.000 1.135 159 Y CB -0.359 38.013 38.460 -0.147 0.000 0.980 159 Y HN 0.197 nan 8.280 nan 0.000 0.499 160 L N -0.000 121.235 121.223 0.021 0.000 2.131 160 L HA -0.178 4.168 4.340 0.011 0.000 0.210 160 L C 2.022 178.837 176.870 -0.091 0.000 1.092 160 L CA 1.708 56.528 54.840 -0.034 0.000 0.759 160 L CB -0.393 41.721 42.059 0.093 0.000 0.903 160 L HN 0.319 nan 8.230 nan 0.000 0.435 161 E N -0.897 119.263 120.200 -0.067 0.000 2.400 161 E HA 0.034 4.391 4.350 0.011 0.000 0.195 161 E C 1.648 178.208 176.600 -0.067 0.000 1.012 161 E CA 0.421 56.789 56.400 -0.053 0.000 0.875 161 E CB 0.328 30.012 29.700 -0.026 0.000 0.859 161 E HN 0.497 nan 8.360 nan 0.000 0.498 162 G N 1.044 109.785 108.800 -0.099 0.000 2.601 162 G HA2 -0.063 3.903 3.960 0.011 0.000 0.214 162 G HA3 -0.063 3.903 3.960 0.011 0.000 0.214 162 G C 1.056 175.896 174.900 -0.101 0.000 2.067 162 G CA -0.167 44.889 45.100 -0.074 0.000 0.774 162 G HN -0.014 nan 8.290 nan 0.000 0.729 163 E N -0.543 119.596 120.200 -0.103 0.000 2.097 163 E HA -0.212 4.144 4.350 0.011 0.000 0.196 163 E C 2.474 179.010 176.600 -0.106 0.000 1.000 163 E CA 1.264 57.668 56.400 0.007 0.000 0.804 163 E CB -0.282 29.449 29.700 0.052 0.000 0.740 163 E HN 0.332 nan 8.360 nan 0.000 0.454 164 c N 0.223 118.494 118.600 -0.548 0.000 2.413 164 c HA -0.153 4.423 4.570 0.011 0.000 0.277 164 c C 2.712 176.725 174.090 -0.128 0.000 1.228 164 c CA 1.023 57.120 56.329 -0.387 0.000 1.731 164 c CB -0.824 41.383 42.510 -0.505 0.000 2.042 164 c HN 0.227 nan 8.230 nan 0.000 0.468 165 V N 0.527 120.330 119.914 -0.185 0.000 2.295 165 V HA -0.192 3.934 4.120 0.011 0.000 0.246 165 V C 2.373 178.178 176.094 -0.482 0.000 1.049 165 V CA 2.475 64.607 62.300 -0.280 0.000 1.024 165 V CB -0.868 30.844 31.823 -0.186 0.000 0.648 165 V HN 0.591 nan 8.190 nan 0.000 0.447 166 E N -1.421 118.641 120.200 -0.230 0.000 2.208 166 E HA -0.201 4.156 4.350 0.011 0.000 0.193 166 E C 1.973 178.434 176.600 -0.232 0.000 0.988 166 E CA 1.327 57.626 56.400 -0.168 0.000 0.828 166 E CB -0.139 29.500 29.700 -0.103 0.000 0.763 166 E HN 0.721 nan 8.360 nan 0.000 0.478 167 W N 0.058 121.213 121.300 -0.242 0.000 2.576 167 W HA 0.042 4.708 4.660 0.009 0.000 0.275 167 W C 1.915 178.151 176.519 -0.471 0.000 1.241 167 W CA -0.128 56.998 57.345 -0.364 0.000 1.328 167 W CB -0.136 29.173 29.460 -0.252 0.000 1.092 167 W HN 0.096 nan 8.180 nan 0.000 0.586 168 L N 0.019 121.247 121.223 0.008 0.000 2.083 168 L HA -0.205 4.141 4.340 0.011 0.000 0.209 168 L C 2.066 178.928 176.870 -0.013 0.000 1.083 168 L CA 2.176 57.062 54.840 0.076 0.000 0.752 168 L CB -1.186 40.910 42.059 0.061 0.000 0.899 168 L HN 0.135 nan 8.230 nan 0.000 0.433 169 H N -1.206 117.808 119.070 -0.093 0.000 2.319 169 H HA -0.156 4.406 4.556 0.010 0.000 0.299 169 H C 2.339 177.508 175.328 -0.265 0.000 1.092 169 H CA 1.354 57.278 56.048 -0.206 0.000 1.302 169 H CB -0.022 29.604 29.762 -0.227 0.000 1.373 169 H HN 0.274 nan 8.280 nan 0.000 0.497 170 R N 0.484 120.867 120.500 -0.195 0.000 2.081 170 R HA -0.173 4.173 4.340 0.011 0.000 0.235 170 R C 1.577 177.796 176.300 -0.136 0.000 1.131 170 R CA 1.533 57.467 56.100 -0.277 0.000 0.960 170 R CB -0.187 29.808 30.300 -0.508 0.000 0.856 170 R HN 0.353 nan 8.270 nan 0.000 0.436 171 Y N 0.666 120.973 120.300 0.011 0.000 2.242 171 Y HA -0.104 4.453 4.550 0.011 0.000 0.291 171 Y C 2.198 177.917 175.900 -0.302 0.000 1.137 171 Y CA 0.727 58.817 58.100 -0.018 0.000 1.181 171 Y CB -0.530 37.947 38.460 0.027 0.000 0.989 171 Y HN 0.022 nan 8.280 nan 0.000 0.527 172 L N -0.118 121.047 121.223 -0.097 0.000 2.201 172 L HA -0.189 4.158 4.340 0.011 0.000 0.212 172 L C 2.517 179.239 176.870 -0.246 0.000 1.105 172 L CA 1.282 55.997 54.840 -0.209 0.000 0.775 172 L CB -0.322 41.628 42.059 -0.182 0.000 0.913 172 L HN 0.150 nan 8.230 nan 0.000 0.440 173 K N 0.140 120.411 120.400 -0.215 0.000 2.031 173 K HA -0.133 4.194 4.320 0.011 0.000 0.205 173 K C 1.739 178.249 176.600 -0.149 0.000 1.049 173 K CA 1.294 57.462 56.287 -0.197 0.000 0.939 173 K CB 0.103 32.488 32.500 -0.192 0.000 0.717 173 K HN 0.238 nan 8.250 nan 0.000 0.438 174 N N -0.055 118.582 118.700 -0.104 0.000 2.381 174 N HA -0.061 4.686 4.740 0.011 0.000 0.182 174 N C 0.714 176.174 175.510 -0.084 0.000 1.025 174 N CA 1.157 54.209 53.050 0.003 0.000 0.888 174 N CB 0.257 38.877 38.487 0.221 0.000 0.965 174 N HN 0.301 nan 8.380 nan 0.000 0.438 175 G N -0.429 108.102 108.800 -0.447 0.000 4.951 175 G HA2 0.086 4.052 3.960 0.011 0.000 0.282 175 G HA3 0.086 4.052 3.960 0.011 0.000 0.282 175 G C 0.568 175.210 174.900 -0.431 0.000 1.301 175 G CA -0.425 44.249 45.100 -0.710 0.000 0.975 175 G HN -0.001 nan 8.290 nan 0.000 0.589 176 N N 1.469 120.042 118.700 -0.211 0.000 2.188 176 N HA -0.106 4.640 4.740 0.011 0.000 0.184 176 N C 2.427 177.910 175.510 -0.045 0.000 1.018 176 N CA 1.206 54.193 53.050 -0.105 0.000 0.858 176 N CB 0.134 38.580 38.487 -0.068 0.000 0.989 176 N HN 0.410 nan 8.380 nan 0.000 0.426 177 A N -0.103 122.699 122.820 -0.031 0.000 2.216 177 A HA -0.043 4.284 4.320 0.011 0.000 0.214 177 A C 1.840 179.446 177.584 0.036 0.000 1.160 177 A CA 1.798 53.846 52.037 0.017 0.000 0.725 177 A CB -0.255 18.764 19.000 0.032 0.000 0.784 177 A HN 0.496 nan 8.150 nan 0.000 0.472 178 T N -3.899 110.663 114.554 0.013 0.000 3.057 178 T HA 0.243 4.600 4.350 0.011 0.000 0.254 178 T C 1.614 176.379 174.700 0.108 0.000 0.965 178 T CA 0.382 62.515 62.100 0.055 0.000 0.978 178 T CB -0.363 68.578 68.868 0.121 0.000 1.169 178 T HN 0.158 nan 8.240 nan 0.000 0.489 179 L N 0.458 121.694 121.223 0.021 0.000 2.131 179 L HA 0.344 4.690 4.340 0.011 0.000 0.206 179 L C 2.397 179.379 176.870 0.185 0.000 1.087 179 L CA 0.855 55.766 54.840 0.117 0.000 0.767 179 L CB -0.297 41.723 42.059 -0.065 0.000 0.917 179 L HN 0.165 nan 8.230 nan 0.000 0.441 180 L N -0.569 120.728 121.223 0.123 0.000 2.270 180 L HA 0.038 4.385 4.340 0.011 0.000 0.210 180 L C 1.360 178.323 176.870 0.154 0.000 1.104 180 L CA 0.115 55.039 54.840 0.141 0.000 0.804 180 L CB 0.164 42.289 42.059 0.111 0.000 0.937 180 L HN 0.087 nan 8.230 nan 0.000 0.450 181 R N 0.496 121.095 120.500 0.166 0.000 2.698 181 R HA 0.097 4.444 4.340 0.011 0.000 0.266 181 R C -0.345 176.119 176.300 0.273 0.000 1.026 181 R CA 0.780 56.987 56.100 0.178 0.000 1.102 181 R CB 0.341 30.724 30.300 0.139 0.000 0.978 181 R HN 0.249 nan 8.270 nan 0.000 0.436 182 T N -0.399 114.296 114.554 0.236 0.000 2.893 182 T HA 0.520 4.877 4.350 0.011 0.000 0.291 182 T C -1.072 173.798 174.700 0.282 0.000 1.028 182 T CA -1.095 61.182 62.100 0.295 0.000 0.995 182 T CB 1.851 70.850 68.868 0.217 0.000 1.051 182 T HN 0.333 nan 8.240 nan 0.000 0.470 183 D N 1.674 122.288 120.400 0.357 0.000 2.549 183 D HA 0.428 5.074 4.640 0.011 0.000 0.251 183 D C -0.446 176.014 176.300 0.266 0.000 1.153 183 D CA -0.398 53.766 54.000 0.273 0.000 0.861 183 D CB 2.023 42.977 40.800 0.256 0.000 1.207 183 D HN 0.514 nan 8.370 nan 0.000 0.543 184 S N 2.649 118.466 115.700 0.194 0.000 2.565 184 S HA 0.322 4.798 4.470 0.011 0.000 0.276 184 S C -2.189 172.474 174.600 0.104 0.000 1.326 184 S CA -0.938 57.349 58.200 0.145 0.000 1.045 184 S CB 0.754 64.029 63.200 0.127 0.000 0.918 184 S HN 0.317 nan 8.310 nan 0.000 0.505 185 P HA 0.134 nan 4.420 nan 0.000 0.276 185 P C -0.906 176.459 177.300 0.109 0.000 1.253 185 P CA -0.511 62.656 63.100 0.112 0.000 0.766 185 P CB 0.076 31.731 31.700 -0.076 0.000 0.845 186 K N 2.345 122.836 120.400 0.153 0.000 2.310 186 K HA 0.612 4.938 4.320 0.011 0.000 0.290 186 K C -0.270 176.445 176.600 0.191 0.000 1.077 186 K CA -0.697 55.672 56.287 0.138 0.000 0.922 186 K CB 0.566 33.137 32.500 0.117 0.000 1.057 186 K HN 0.324 nan 8.250 nan 0.000 0.479 187 A N 4.339 127.253 122.820 0.158 0.000 2.317 187 A HA 0.466 4.792 4.320 0.011 0.000 0.327 187 A C -0.806 176.918 177.584 0.235 0.000 1.178 187 A CA -0.727 51.417 52.037 0.180 0.000 0.817 187 A CB 0.558 19.601 19.000 0.071 0.000 1.189 187 A HN 0.997 nan 8.150 nan 0.000 0.489 188 H N -0.356 118.825 119.070 0.185 0.000 2.977 188 H HA 0.766 5.328 4.556 0.011 0.000 0.350 188 H C -2.144 173.376 175.328 0.321 0.000 1.238 188 H CA -1.012 55.146 56.048 0.184 0.000 1.124 188 H CB 1.276 31.103 29.762 0.109 0.000 1.866 188 H HN 0.761 nan 8.280 nan 0.000 0.550 189 V N 1.829 121.925 119.914 0.304 0.000 2.588 189 V HA 0.498 4.624 4.120 0.011 0.000 0.304 189 V C -0.406 175.995 176.094 0.511 0.000 1.042 189 V CA 0.045 62.576 62.300 0.385 0.000 0.877 189 V CB 1.690 33.778 31.823 0.441 0.000 0.996 189 V HN 1.185 nan 8.190 nan 0.000 0.425 190 T N 2.529 117.319 114.554 0.394 0.000 2.950 190 T HA 0.650 5.006 4.350 0.011 0.000 0.288 190 T C -0.801 173.690 174.700 -0.347 0.000 1.035 190 T CA -0.539 61.645 62.100 0.141 0.000 1.028 190 T CB 1.533 70.575 68.868 0.289 0.000 1.109 190 T HN 0.942 nan 8.240 nan 0.000 0.514 191 H N 0.134 118.573 119.070 -1.053 0.000 2.823 191 H HA 0.495 5.058 4.556 0.011 0.000 0.332 191 H C -1.433 173.254 175.328 -1.068 0.000 0.980 191 H CA -0.660 54.653 56.048 -1.226 0.000 1.286 191 H CB 0.694 29.176 29.762 -2.134 0.000 1.541 191 H HN 0.873 nan 8.280 nan 0.000 0.521 192 H N 5.378 124.112 119.070 -0.560 0.000 2.854 192 H HA 0.265 4.827 4.556 0.011 0.000 0.275 192 H C -2.628 172.472 175.328 -0.380 0.000 1.198 192 H CA -2.015 53.830 56.048 -0.339 0.000 1.489 192 H CB 0.846 30.473 29.762 -0.225 0.000 1.519 192 H HN 0.560 nan 8.280 nan 0.000 0.503 193 P HA 0.062 nan 4.420 nan 0.000 0.267 193 P C 0.115 177.349 177.300 -0.110 0.000 1.200 193 P CA -0.006 62.980 63.100 -0.190 0.000 0.772 193 P CB 1.221 32.881 31.700 -0.068 0.000 0.855 194 R N 0.711 121.147 120.500 -0.107 0.000 3.080 194 R HA 0.525 4.871 4.340 0.011 0.000 0.248 194 R C -0.752 175.511 176.300 -0.063 0.000 1.324 194 R CA -0.742 55.307 56.100 -0.084 0.000 1.036 194 R CB 1.130 31.366 30.300 -0.107 0.000 1.360 194 R HN 0.323 nan 8.270 nan 0.000 0.479 195 S N 1.193 116.860 115.700 -0.055 0.000 2.474 195 S HA 0.255 4.731 4.470 0.011 0.000 0.276 195 S C -0.135 174.439 174.600 -0.042 0.000 1.227 195 S CA -0.235 57.941 58.200 -0.041 0.000 1.050 195 S CB 1.085 64.265 63.200 -0.034 0.000 0.939 195 S HN 0.644 nan 8.310 nan 0.000 0.490 196 K N 1.064 121.444 120.400 -0.034 0.000 3.475 196 K HA -0.107 4.220 4.320 0.011 0.000 0.228 196 K C 0.718 177.302 176.600 -0.027 0.000 1.074 196 K CA 0.449 56.718 56.287 -0.029 0.000 0.964 196 K CB -1.424 31.056 32.500 -0.033 0.000 1.492 196 K HN 1.079 nan 8.250 nan 0.000 0.628 197 G N 1.258 110.038 108.800 -0.033 0.000 2.148 197 G HA2 -0.221 3.745 3.960 0.011 0.000 0.203 197 G HA3 -0.221 3.745 3.960 0.011 0.000 0.203 197 G C -0.356 174.515 174.900 -0.048 0.000 0.993 197 G CA 0.397 45.480 45.100 -0.028 0.000 0.661 197 G HN 0.272 nan 8.290 nan 0.000 0.518 198 E N -0.497 119.660 120.200 -0.073 0.000 2.248 198 E HA 0.635 4.991 4.350 0.011 0.000 0.272 198 E C -0.162 176.340 176.600 -0.163 0.000 1.008 198 E CA -0.717 55.616 56.400 -0.112 0.000 0.856 198 E CB 2.363 31.997 29.700 -0.110 0.000 1.120 198 E HN 0.176 nan 8.360 nan 0.000 0.397 199 V N 1.235 121.007 119.914 -0.236 0.000 2.735 199 V HA 0.275 4.401 4.120 0.011 0.000 0.310 199 V C -0.350 175.521 176.094 -0.371 0.000 1.061 199 V CA -0.984 61.100 62.300 -0.360 0.000 0.913 199 V CB 2.153 33.658 31.823 -0.530 0.000 1.005 199 V HN 0.679 nan 8.190 nan 0.000 0.428 200 T N 5.474 119.820 114.554 -0.346 0.000 2.762 200 T HA 0.516 4.873 4.350 0.011 0.000 0.303 200 T C -0.162 174.346 174.700 -0.320 0.000 0.977 200 T CA -0.137 61.787 62.100 -0.294 0.000 0.961 200 T CB -0.028 68.727 68.868 -0.188 0.000 0.944 200 T HN 0.361 nan 8.240 nan 0.000 0.481 201 L N 4.015 124.990 121.223 -0.413 0.000 2.281 201 L HA 0.521 4.868 4.340 0.011 0.000 0.285 201 L C 0.627 177.415 176.870 -0.136 0.000 1.074 201 L CA -0.512 54.132 54.840 -0.327 0.000 0.817 201 L CB 0.642 42.405 42.059 -0.493 0.000 1.168 201 L HN 0.431 nan 8.230 nan 0.000 0.434 202 R N 3.097 123.654 120.500 0.096 0.000 2.435 202 R HA 0.349 4.695 4.340 0.011 0.000 0.308 202 R C -1.227 175.196 176.300 0.205 0.000 0.975 202 R CA -0.404 55.746 56.100 0.082 0.000 0.867 202 R CB 1.356 31.530 30.300 -0.210 0.000 1.171 202 R HN 0.694 nan 8.270 nan 0.000 0.470 203 c N 6.756 125.540 118.600 0.308 0.000 2.303 203 c HA 0.513 5.090 4.570 0.011 0.000 0.341 203 c C -0.831 173.278 174.090 0.032 0.000 1.244 203 c CA -0.594 55.832 56.329 0.161 0.000 1.765 203 c CB -0.767 41.703 42.510 -0.066 0.000 2.379 203 c HN 0.864 nan 8.230 nan 0.000 0.530 204 W N 4.457 125.720 121.300 -0.063 0.000 2.469 204 W HA 0.592 5.258 4.660 0.011 0.000 0.320 204 W C 0.043 176.603 176.519 0.068 0.000 1.086 204 W CA -0.487 56.865 57.345 0.011 0.000 1.211 204 W CB 1.097 30.433 29.460 -0.208 0.000 1.298 204 W HN 0.885 nan 8.180 nan 0.000 0.525 205 A N 4.674 127.727 122.820 0.388 0.000 2.311 205 A HA 0.861 5.188 4.320 0.011 0.000 0.306 205 A C -1.311 176.622 177.584 0.582 0.000 1.189 205 A CA -0.610 51.643 52.037 0.361 0.000 0.791 205 A CB 0.405 19.480 19.000 0.125 0.000 1.172 205 A HN 0.690 nan 8.150 nan 0.000 0.481 206 L N 1.402 122.914 121.223 0.481 0.000 2.370 206 L HA 0.738 5.084 4.340 0.011 0.000 0.266 206 L C 1.117 178.140 176.870 0.254 0.000 1.002 206 L CA -0.353 54.699 54.840 0.353 0.000 0.818 206 L CB 2.053 44.288 42.059 0.294 0.000 1.325 206 L HN 1.183 nan 8.230 nan 0.000 0.418 207 G N 1.842 110.677 108.800 0.058 0.000 2.246 207 G HA2 -0.291 3.676 3.960 0.011 0.000 0.273 207 G HA3 -0.291 3.676 3.960 0.011 0.000 0.273 207 G C -0.378 174.577 174.900 0.092 0.000 1.055 207 G CA 0.453 45.566 45.100 0.023 0.000 0.851 207 G HN 0.544 nan 8.290 nan 0.000 0.500 208 F N -1.305 118.714 119.950 0.115 0.000 2.422 208 F HA 0.841 5.374 4.527 0.010 0.000 0.333 208 F C -0.291 175.706 175.800 0.329 0.000 1.095 208 F CA -2.829 55.208 58.000 0.062 0.000 1.038 208 F CB 1.255 40.086 39.000 -0.283 0.000 1.156 208 F HN 0.137 nan 8.300 nan 0.000 0.483 209 Y N 4.459 125.009 120.300 0.416 0.000 2.421 209 Y HA 0.561 5.118 4.550 0.011 0.000 0.339 209 Y C -2.783 173.417 175.900 0.500 0.000 0.996 209 Y CA -2.613 55.772 58.100 0.475 0.000 1.046 209 Y CB 2.438 41.094 38.460 0.327 0.000 1.226 209 Y HN 0.525 nan 8.280 nan 0.000 0.445 210 P HA 0.178 nan 4.420 nan 0.000 0.293 210 P C -0.199 177.083 177.300 -0.031 0.000 1.298 210 P CA 0.339 63.060 63.100 -0.631 0.000 0.757 210 P CB 0.891 32.224 31.700 -0.611 0.000 1.262 211 A N -0.909 121.629 122.820 -0.471 0.000 2.014 211 A HA -0.045 4.282 4.320 0.011 0.000 0.218 211 A C 0.454 178.005 177.584 -0.054 0.000 1.163 211 A CA 0.889 52.568 52.037 -0.597 0.000 0.652 211 A CB -1.498 16.711 19.000 -1.318 0.000 0.808 211 A HN 0.548 nan 8.150 nan 0.000 0.449 212 D N -0.595 119.746 120.400 -0.098 0.000 2.450 212 D HA 0.454 5.101 4.640 0.011 0.000 0.247 212 D C -0.359 175.943 176.300 0.003 0.000 1.162 212 D CA 0.913 54.870 54.000 -0.072 0.000 0.879 212 D CB 0.849 41.570 40.800 -0.131 0.000 1.163 212 D HN 0.392 nan 8.370 nan 0.000 0.472 213 I N 0.607 121.153 120.570 -0.041 0.000 2.947 213 I HA 0.307 4.484 4.170 0.011 0.000 0.301 213 I C -1.482 174.600 176.117 -0.058 0.000 1.453 213 I CA -0.337 60.913 61.300 -0.083 0.000 0.984 213 I CB 2.221 39.980 38.000 -0.401 0.000 1.333 213 I HN 0.245 nan 8.210 nan 0.000 0.475 214 T N 6.085 120.634 114.554 -0.009 0.000 2.928 214 T HA 0.592 4.949 4.350 0.011 0.000 0.296 214 T C -0.998 173.744 174.700 0.070 0.000 1.000 214 T CA -0.407 61.724 62.100 0.051 0.000 0.989 214 T CB 1.371 70.297 68.868 0.096 0.000 1.005 214 T HN 0.307 nan 8.240 nan 0.000 0.442 215 L N 3.621 124.854 121.223 0.017 0.000 2.341 215 L HA 0.777 5.124 4.340 0.011 0.000 0.278 215 L C 0.343 177.215 176.870 0.005 0.000 1.005 215 L CA -0.696 54.121 54.840 -0.039 0.000 0.818 215 L CB 1.893 43.917 42.059 -0.057 0.000 1.259 215 L HN 0.786 nan 8.230 nan 0.000 0.418 216 T N -2.559 111.963 114.554 -0.054 0.000 2.896 216 T HA 0.604 4.961 4.350 0.011 0.000 0.297 216 T C -1.003 173.630 174.700 -0.112 0.000 1.108 216 T CA -0.816 61.303 62.100 0.030 0.000 1.004 216 T CB 1.569 70.527 68.868 0.151 0.000 1.159 216 T HN 0.392 nan 8.240 nan 0.000 0.499 229 E N 2.964 123.207 120.200 0.072 0.000 2.344 229 E HA 0.380 4.737 4.350 0.011 0.000 0.270 229 E C -1.444 175.187 176.600 0.052 0.000 1.021 229 E CA -0.182 56.267 56.400 0.081 0.000 0.887 229 E CB 0.934 30.738 29.700 0.174 0.000 0.997 229 E HN 0.542 nan 8.360 nan 0.000 0.429 230 L N 6.723 127.881 121.223 -0.107 0.000 2.529 230 L HA 0.219 4.566 4.340 0.011 0.000 0.260 230 L C -0.972 175.679 176.870 -0.364 0.000 0.997 230 L CA -0.777 53.933 54.840 -0.218 0.000 0.885 230 L CB 1.289 43.299 42.059 -0.082 0.000 1.185 230 L HN 0.367 nan 8.230 nan 0.000 0.442 231 V N 0.978 120.458 119.914 -0.722 0.000 2.963 231 V HA 0.429 4.556 4.120 0.011 0.000 0.306 231 V C 0.498 176.371 176.094 -0.368 0.000 1.077 231 V CA -0.597 61.333 62.300 -0.616 0.000 1.124 231 V CB 0.351 31.607 31.823 -0.945 0.000 0.987 231 V HN 0.687 nan 8.190 nan 0.000 0.487 232 E N 1.895 121.959 120.200 -0.227 0.000 2.373 232 E HA 0.189 4.545 4.350 0.011 0.000 0.267 232 E C 0.431 176.976 176.600 -0.091 0.000 1.032 232 E CA 0.014 56.338 56.400 -0.127 0.000 0.889 232 E CB 0.534 30.187 29.700 -0.079 0.000 0.984 232 E HN 0.869 nan 8.360 nan 0.000 0.425 233 T N 3.836 118.372 114.554 -0.030 0.000 2.933 233 T HA 0.117 4.474 4.350 0.011 0.000 0.306 233 T C 0.482 175.233 174.700 0.084 0.000 1.045 233 T CA 0.210 62.345 62.100 0.058 0.000 1.143 233 T CB 0.027 68.945 68.868 0.084 0.000 1.003 233 T HN 0.317 nan 8.240 nan 0.000 0.540 234 R N 2.886 123.466 120.500 0.133 0.000 2.750 234 R HA 0.604 4.950 4.340 0.011 0.000 0.281 234 R C -3.113 173.287 176.300 0.167 0.000 0.972 234 R CA -2.467 53.709 56.100 0.127 0.000 0.912 234 R CB 0.849 31.194 30.300 0.075 0.000 1.187 234 R HN 0.284 nan 8.270 nan 0.000 0.464 235 P HA 0.055 nan 4.420 nan 0.000 0.276 235 P C -0.189 177.038 177.300 -0.122 0.000 1.230 235 P CA -0.234 62.809 63.100 -0.095 0.000 0.776 235 P CB 1.634 33.287 31.700 -0.078 0.000 0.888 236 A N 3.221 125.908 122.820 -0.223 0.000 2.014 236 A HA 0.247 4.573 4.320 0.011 0.000 0.218 236 A C 1.710 179.224 177.584 -0.115 0.000 1.163 236 A CA 1.543 53.501 52.037 -0.132 0.000 0.652 236 A CB -1.262 17.652 19.000 -0.145 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.449 237 G N -0.177 108.525 108.800 -0.164 0.000 2.213 237 G HA2 -0.273 3.694 3.960 0.011 0.000 0.226 237 G HA3 -0.273 3.694 3.960 0.011 0.000 0.226 237 G C 0.443 175.272 174.900 -0.118 0.000 0.992 237 G CA 0.881 45.910 45.100 -0.118 0.000 0.632 237 G HN 0.790 nan 8.290 nan 0.000 0.511 238 D N -0.099 120.217 120.400 -0.140 0.000 2.369 238 D HA 0.442 5.089 4.640 0.011 0.000 0.211 238 D C 1.756 177.967 176.300 -0.148 0.000 1.077 238 D CA 0.914 54.843 54.000 -0.117 0.000 0.842 238 D CB -0.144 40.602 40.800 -0.089 0.000 0.947 238 D HN 1.595 nan 8.370 nan 0.000 0.509 239 G N -0.068 108.598 108.800 -0.223 0.000 2.316 239 G HA2 -0.210 3.756 3.960 0.011 0.000 0.203 239 G HA3 -0.210 3.756 3.960 0.011 0.000 0.203 239 G C 0.534 175.212 174.900 -0.371 0.000 0.999 239 G CA 0.179 45.124 45.100 -0.259 0.000 0.649 239 G HN 0.759 nan 8.290 nan 0.000 0.489 240 T N -1.026 113.311 114.554 -0.363 0.000 2.897 240 T HA 0.796 5.152 4.350 0.011 0.000 0.278 240 T C -0.177 174.101 174.700 -0.704 0.000 0.981 240 T CA -0.625 61.274 62.100 -0.336 0.000 0.973 240 T CB 1.974 70.758 68.868 -0.140 0.000 1.092 240 T HN 0.412 nan 8.240 nan 0.000 0.543 241 F N -0.417 119.264 119.950 -0.449 0.000 2.611 241 F HA 0.603 5.136 4.527 0.011 0.000 0.324 241 F C 0.381 175.616 175.800 -0.941 0.000 1.061 241 F CA -1.019 56.597 58.000 -0.641 0.000 0.954 241 F CB 2.427 41.052 39.000 -0.625 0.000 1.301 241 F HN 0.555 nan 8.300 nan 0.000 0.482 242 Q N 1.188 120.870 119.800 -0.197 0.000 2.423 242 Q HA 0.661 5.008 4.340 0.011 0.000 0.278 242 Q C -1.384 174.798 176.000 0.303 0.000 1.097 242 Q CA -1.276 54.585 55.803 0.097 0.000 0.809 242 Q CB 3.723 32.569 28.738 0.180 0.000 1.391 242 Q HN 0.547 nan 8.270 nan 0.000 0.428 243 K N 1.443 122.092 120.400 0.415 0.000 2.587 243 K HA 0.470 4.797 4.320 0.011 0.000 0.276 243 K C -2.054 174.649 176.600 0.171 0.000 0.956 243 K CA -0.620 55.784 56.287 0.196 0.000 0.857 243 K CB 1.841 34.474 32.500 0.221 0.000 1.431 243 K HN 0.750 nan 8.250 nan 0.000 0.420 244 W N 1.119 122.369 121.300 -0.084 0.000 3.107 244 W HA 0.816 5.483 4.660 0.011 0.000 0.331 244 W C -1.901 174.525 176.519 -0.154 0.000 1.204 244 W CA -1.029 56.169 57.345 -0.245 0.000 1.184 244 W CB 1.264 30.288 29.460 -0.728 0.000 1.421 244 W HN 0.682 nan 8.180 nan 0.000 0.544 245 A N 2.127 125.176 122.820 0.382 0.000 2.401 245 A HA 0.815 5.142 4.320 0.011 0.000 0.310 245 A C -0.757 177.189 177.584 0.604 0.000 1.075 245 A CA -0.526 51.766 52.037 0.425 0.000 0.746 245 A CB 1.732 20.908 19.000 0.293 0.000 1.277 245 A HN 0.970 nan 8.150 nan 0.000 0.425 246 S N 0.121 116.102 115.700 0.468 0.000 2.546 246 S HA 0.825 5.301 4.470 0.011 0.000 0.274 246 S C -0.616 173.918 174.600 -0.111 0.000 1.121 246 S CA -0.185 58.112 58.200 0.162 0.000 0.887 246 S CB 1.155 64.379 63.200 0.040 0.000 1.094 246 S HN 1.994 nan 8.310 nan 0.000 0.474 247 V N -0.649 118.974 119.914 -0.487 0.000 3.040 247 V HA 0.855 4.981 4.120 0.011 0.000 0.312 247 V C -0.607 175.187 176.094 -0.499 0.000 1.115 247 V CA -1.019 60.958 62.300 -0.539 0.000 0.998 247 V CB 1.486 32.802 31.823 -0.846 0.000 1.042 247 V HN 0.811 nan 8.190 nan 0.000 0.433 248 V N 2.781 122.470 119.914 -0.375 0.000 2.383 248 V HA 0.604 4.730 4.120 0.011 0.000 0.275 248 V C -0.065 175.795 176.094 -0.389 0.000 1.036 248 V CA -0.254 61.852 62.300 -0.324 0.000 0.889 248 V CB 1.154 32.858 31.823 -0.197 0.000 0.985 248 V HN 0.734 nan 8.190 nan 0.000 0.459 249 V N 7.604 127.266 119.914 -0.420 0.000 2.735 249 V HA 0.508 4.634 4.120 0.011 0.000 0.310 249 V C -1.977 173.986 176.094 -0.218 0.000 1.061 249 V CA -1.566 60.471 62.300 -0.438 0.000 0.913 249 V CB 2.667 34.077 31.823 -0.690 0.000 1.005 249 V HN 0.692 nan 8.190 nan 0.000 0.428 250 P HA 0.178 nan 4.420 nan 0.000 0.302 250 P C 0.398 177.694 177.300 -0.008 0.000 1.301 250 P CA -0.398 62.679 63.100 -0.038 0.000 0.745 250 P CB 0.883 32.590 31.700 0.012 0.000 1.331 256 N N 0.106 118.988 118.700 0.303 0.000 2.234 256 N HA 0.125 4.872 4.740 0.011 0.000 0.227 256 N C -0.609 174.964 175.510 0.104 0.000 1.151 256 N CA -0.001 53.135 53.050 0.142 0.000 0.865 256 N CB 0.673 39.176 38.487 0.025 0.000 1.066 256 N HN 0.137 nan 8.380 nan 0.000 0.515 257 Y N 1.984 122.395 120.300 0.186 0.000 2.308 257 Y HA 0.224 4.780 4.550 0.011 0.000 0.329 257 Y C 1.052 177.201 175.900 0.416 0.000 1.111 257 Y CA -0.595 57.676 58.100 0.286 0.000 1.179 257 Y CB 1.159 39.758 38.460 0.232 0.000 1.201 257 Y HN -0.093 nan 8.280 nan 0.000 0.483 258 T N -0.564 114.283 114.554 0.489 0.000 2.824 258 T HA 0.384 4.741 4.350 0.011 0.000 0.282 258 T C -0.589 174.098 174.700 -0.022 0.000 0.993 258 T CA -0.908 61.339 62.100 0.246 0.000 0.967 258 T CB 0.842 69.770 68.868 0.100 0.000 0.960 258 T HN 0.813 nan 8.240 nan 0.000 0.441 259 c N 3.928 122.211 118.600 -0.528 0.000 2.527 259 c HA 0.647 5.223 4.570 0.011 0.000 0.396 259 c C 0.317 174.108 174.090 -0.498 0.000 1.289 259 c CA -0.504 55.221 56.329 -1.006 0.000 2.047 259 c CB -0.651 41.059 42.510 -1.334 0.000 2.568 259 c HN 0.989 nan 8.230 nan 0.000 0.573 260 R N 3.939 124.162 120.500 -0.461 0.000 2.437 260 R HA 0.670 5.017 4.340 0.011 0.000 0.310 260 R C -1.370 174.599 176.300 -0.552 0.000 0.955 260 R CA -0.491 55.331 56.100 -0.463 0.000 0.851 260 R CB 1.999 32.058 30.300 -0.401 0.000 1.161 260 R HN 0.659 nan 8.270 nan 0.000 0.446 261 V N 4.699 124.269 119.914 -0.574 0.000 2.409 261 V HA 0.357 4.483 4.120 0.011 0.000 0.291 261 V C -1.110 174.694 176.094 -0.483 0.000 1.020 261 V CA -0.810 61.237 62.300 -0.422 0.000 0.848 261 V CB 1.135 32.807 31.823 -0.252 0.000 0.990 261 V HN 0.637 nan 8.190 nan 0.000 0.430 262 Y N 3.951 124.202 120.300 -0.082 0.000 2.334 262 Y HA 0.718 5.275 4.550 0.011 0.000 0.336 262 Y C 0.013 175.897 175.900 -0.026 0.000 0.960 262 Y CA -0.441 57.626 58.100 -0.054 0.000 1.164 262 Y CB 1.411 39.832 38.460 -0.065 0.000 1.155 262 Y HN 0.786 nan 8.280 nan 0.000 0.478 263 H N 0.377 119.448 119.070 0.002 0.000 3.038 263 H HA 0.275 4.837 4.556 0.011 0.000 0.362 263 H C 0.305 175.623 175.328 -0.017 0.000 1.167 263 H CA -0.677 55.338 56.048 -0.055 0.000 1.197 263 H CB 1.644 31.330 29.762 -0.127 0.000 1.840 263 H HN 0.702 nan 8.280 nan 0.000 0.540 264 E N 2.355 122.194 120.200 -0.603 0.000 2.097 264 E HA -0.155 4.201 4.350 0.011 0.000 0.196 264 E C 1.664 178.194 176.600 -0.116 0.000 1.000 264 E CA 1.372 57.570 56.400 -0.336 0.000 0.804 264 E CB -0.052 29.415 29.700 -0.388 0.000 0.740 264 E HN 0.773 nan 8.360 nan 0.000 0.454 265 G N 0.569 109.387 108.800 0.031 0.000 2.776 265 G HA2 -0.023 3.944 3.960 0.011 0.000 0.209 265 G HA3 -0.023 3.944 3.960 0.011 0.000 0.209 265 G C 0.443 175.443 174.900 0.167 0.000 1.145 265 G CA -0.085 45.135 45.100 0.200 0.000 0.791 265 G HN 0.015 nan 8.290 nan 0.000 0.530 266 L N 1.593 122.903 121.223 0.145 0.000 2.260 266 L HA 0.249 4.596 4.340 0.011 0.000 0.289 266 L C -0.821 176.081 176.870 0.054 0.000 1.057 266 L CA -1.809 53.087 54.840 0.092 0.000 0.811 266 L CB 1.740 43.847 42.059 0.080 0.000 1.184 266 L HN -0.044 nan 8.230 nan 0.000 0.429 267 P HA -0.153 nan 4.420 nan 0.000 0.214 267 P C -0.233 177.083 177.300 0.027 0.000 1.163 267 P CA 1.312 64.431 63.100 0.032 0.000 0.889 267 P CB 0.218 31.936 31.700 0.030 0.000 0.790 268 E N 0.282 120.496 120.200 0.023 0.000 2.195 268 E HA 0.496 4.852 4.350 0.011 0.000 0.271 268 E C -2.735 173.868 176.600 0.004 0.000 0.923 268 E CA -3.016 53.394 56.400 0.016 0.000 0.790 268 E CB 0.395 30.099 29.700 0.007 0.000 1.155 268 E HN 0.032 nan 8.360 nan 0.000 0.402 269 P HA 0.019 nan 4.420 nan 0.000 0.267 269 P C -0.750 176.467 177.300 -0.139 0.000 1.205 269 P CA -0.004 63.045 63.100 -0.084 0.000 0.765 269 P CB 0.403 32.056 31.700 -0.079 0.000 0.828 270 L N 2.941 124.062 121.223 -0.169 0.000 2.416 270 L HA 0.259 4.606 4.340 0.011 0.000 0.272 270 L C 0.590 177.346 176.870 -0.189 0.000 1.161 270 L CA 0.427 55.184 54.840 -0.139 0.000 0.845 270 L CB 0.177 42.173 42.059 -0.106 0.000 1.119 270 L HN 0.330 nan 8.230 nan 0.000 0.464 271 T N 4.844 119.323 114.554 -0.124 0.000 2.812 271 T HA 0.702 5.058 4.350 0.011 0.000 0.282 271 T C -0.457 174.200 174.700 -0.072 0.000 0.990 271 T CA -0.544 61.485 62.100 -0.118 0.000 0.960 271 T CB 1.323 70.144 68.868 -0.078 0.000 0.948 271 T HN 0.450 nan 8.240 nan 0.000 0.438 272 L N 0.631 121.806 121.223 -0.080 0.000 2.415 272 L HA 0.932 5.278 4.340 0.011 0.000 0.256 272 L C -0.741 176.152 176.870 0.039 0.000 1.010 272 L CA -1.372 53.458 54.840 -0.017 0.000 0.826 272 L CB 2.284 44.340 42.059 -0.005 0.000 1.405 272 L HN 0.411 nan 8.230 nan 0.000 0.410 273 R N 0.075 120.645 120.500 0.117 0.000 2.905 273 R HA 0.460 4.807 4.340 0.011 0.000 0.260 273 R C -1.354 175.125 176.300 0.299 0.000 1.086 273 R CA -0.625 55.617 56.100 0.236 0.000 0.978 273 R CB 1.833 32.241 30.300 0.180 0.000 1.215 273 R HN 0.826 nan 8.270 nan 0.000 0.480 274 W N 0.000 121.424 121.300 0.206 0.000 2.388 274 W HA 0.000 4.666 4.660 0.011 0.000 0.303 274 W CA 0.000 57.443 57.345 0.163 0.000 1.226 274 W CB 0.000 29.577 29.460 0.195 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535