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 1xvc_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.256 119.858 119.600 0.004 0.000 2.200 3 M HA 0.223 4.703 4.480 -0.000 0.000 0.265 3 M C 1.042 177.345 176.300 0.005 0.000 1.066 3 M CA 1.513 56.816 55.300 0.005 0.000 1.127 3 M CB -0.409 32.193 32.600 0.004 0.000 1.379 3 M HN 0.724 nan 8.290 nan 0.000 0.420 4 L N -0.116 121.109 121.223 0.005 0.000 2.416 4 L HA 0.268 4.607 4.340 -0.000 0.000 0.216 4 L C 0.986 177.859 176.870 0.005 0.000 1.098 4 L CA 0.272 55.115 54.840 0.005 0.000 0.840 4 L CB -0.428 41.634 42.059 0.005 0.000 0.981 4 L HN 0.586 nan 8.230 nan 0.000 0.462 5 G N -0.300 108.503 108.800 0.005 0.000 2.746 5 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.685 5 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.685 5 G C 0.248 175.151 174.900 0.005 0.000 1.350 5 G CA -0.040 45.063 45.100 0.005 0.000 0.837 5 G HN 0.171 nan 8.290 nan 0.000 0.564 6 E N 0.080 120.283 120.200 0.005 0.000 2.166 6 E HA 0.228 4.578 4.350 -0.000 0.000 0.192 6 E C 1.613 178.216 176.600 0.005 0.000 0.967 6 E CA 1.425 57.828 56.400 0.005 0.000 0.840 6 E CB 0.011 29.714 29.700 0.005 0.000 0.795 6 E HN 0.920 nan 8.360 nan 0.000 0.470 7 R N 0.988 121.492 120.500 0.005 0.000 2.401 7 R HA 0.247 4.587 4.340 -0.000 0.000 0.299 7 R C -0.520 175.783 176.300 0.006 0.000 1.064 7 R CA -0.299 55.804 56.100 0.006 0.000 1.000 7 R CB 0.295 30.598 30.300 0.006 0.000 0.973 7 R HN 0.196 nan 8.270 nan 0.000 0.438 8 R N 3.842 124.346 120.500 0.006 0.000 2.349 8 R HA 0.285 4.625 4.340 -0.000 0.000 0.299 8 R C -0.316 175.987 176.300 0.006 0.000 1.027 8 R CA -0.520 55.583 56.100 0.006 0.000 0.958 8 R CB 1.433 31.736 30.300 0.005 0.000 1.047 8 R HN 0.494 nan 8.270 nan 0.000 0.468 9 R N 0.960 121.464 120.500 0.007 0.000 2.393 9 R HA 0.179 4.519 4.340 -0.000 0.000 0.310 9 R C 1.164 177.468 176.300 0.007 0.000 0.968 9 R CA -0.391 55.713 56.100 0.007 0.000 0.867 9 R CB 1.639 31.944 30.300 0.008 0.000 1.124 9 R HN 0.886 nan 8.270 nan 0.000 0.450 10 G N 2.290 111.094 108.800 0.007 0.000 2.462 10 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 10 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 10 G C 1.058 175.962 174.900 0.007 0.000 1.121 10 G CA 0.538 45.642 45.100 0.007 0.000 0.758 10 G HN 0.432 nan 8.290 nan 0.000 0.559 11 L N 1.110 122.338 121.223 0.008 0.000 2.240 11 L HA 0.153 4.493 4.340 -0.000 0.000 0.211 11 L C 2.702 179.576 176.870 0.008 0.000 1.106 11 L CA 2.362 57.207 54.840 0.008 0.000 0.793 11 L CB -0.050 42.014 42.059 0.009 0.000 0.927 11 L HN 0.307 nan 8.230 nan 0.000 0.446 12 T N -5.585 108.973 114.554 0.007 0.000 2.959 12 T HA 0.086 4.436 4.350 -0.000 0.000 0.254 12 T C 0.743 175.446 174.700 0.006 0.000 1.003 12 T CA -0.258 61.846 62.100 0.007 0.000 0.950 12 T CB -0.343 68.529 68.868 0.007 0.000 1.090 12 T HN 0.242 nan 8.240 nan 0.000 0.503 13 D N 3.084 123.488 120.400 0.006 0.000 2.339 13 D HA 0.159 4.799 4.640 -0.000 0.000 0.256 13 D C -1.582 174.721 176.300 0.005 0.000 1.214 13 D CA -1.778 52.225 54.000 0.005 0.000 0.877 13 D CB 1.833 42.636 40.800 0.005 0.000 1.111 13 D HN -0.011 nan 8.370 nan 0.000 0.478 14 P HA -0.226 nan 4.420 nan 0.000 0.216 14 P C 1.143 178.446 177.300 0.004 0.000 1.167 14 P CA 1.357 64.460 63.100 0.004 0.000 0.914 14 P CB 0.221 31.924 31.700 0.004 0.000 0.793 15 E N -0.986 119.216 120.200 0.004 0.000 2.038 15 E HA -0.208 4.141 4.350 -0.000 0.000 0.195 15 E C 1.930 178.533 176.600 0.004 0.000 1.000 15 E CA 1.515 57.917 56.400 0.004 0.000 0.803 15 E CB -0.500 29.202 29.700 0.004 0.000 0.750 15 E HN 0.104 nan 8.360 nan 0.000 0.448 16 M N 0.293 119.896 119.600 0.004 0.000 2.132 16 M HA -0.113 4.366 4.480 -0.000 0.000 0.263 16 M C 2.447 178.750 176.300 0.005 0.000 1.065 16 M CA 1.584 56.887 55.300 0.005 0.000 1.122 16 M CB -0.146 32.457 32.600 0.005 0.000 1.365 16 M HN 0.247 nan 8.290 nan 0.000 0.411 17 A N 0.358 123.181 122.820 0.005 0.000 1.902 17 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 17 A C 2.360 179.947 177.584 0.005 0.000 1.181 17 A CA 1.916 53.956 52.037 0.005 0.000 0.623 17 A CB -0.978 18.025 19.000 0.006 0.000 0.818 17 A HN 0.501 nan 8.150 nan 0.000 0.443 18 A N -0.620 122.202 122.820 0.004 0.000 1.933 18 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 18 A C 2.206 179.792 177.584 0.004 0.000 1.175 18 A CA 1.702 53.741 52.037 0.004 0.000 0.628 18 A CB -0.799 18.203 19.000 0.004 0.000 0.814 18 A HN 0.371 nan 8.150 nan 0.000 0.444 19 V N 0.619 120.536 119.914 0.004 0.000 2.307 19 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 19 V C 2.450 178.547 176.094 0.004 0.000 1.045 19 V CA 1.675 63.977 62.300 0.004 0.000 1.024 19 V CB -0.651 31.175 31.823 0.004 0.000 0.651 19 V HN 0.502 nan 8.190 nan 0.000 0.449 20 I N -0.087 120.486 120.570 0.005 0.000 2.099 20 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 20 I C 2.445 178.565 176.117 0.005 0.000 1.066 20 I CA 1.900 63.203 61.300 0.005 0.000 1.324 20 I CB -1.239 36.764 38.000 0.006 0.000 1.037 20 I HN 0.268 nan 8.210 nan 0.000 0.401 21 L N 0.322 121.548 121.223 0.005 0.000 2.079 21 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 21 L C 2.608 179.480 176.870 0.004 0.000 1.081 21 L CA 1.477 56.320 54.840 0.004 0.000 0.752 21 L CB -0.666 41.395 42.059 0.004 0.000 0.896 21 L HN 0.292 nan 8.230 nan 0.000 0.433 22 K N 0.285 120.688 120.400 0.003 0.000 2.148 22 K HA -0.135 4.184 4.320 -0.000 0.000 0.204 22 K C 1.994 178.595 176.600 0.003 0.000 1.050 22 K CA 1.178 57.467 56.287 0.003 0.000 0.942 22 K CB 0.003 32.505 32.500 0.003 0.000 0.724 22 K HN 0.294 nan 8.250 nan 0.000 0.446 23 A N 0.876 123.698 122.820 0.003 0.000 2.123 23 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 23 A C 0.764 178.350 177.584 0.003 0.000 1.152 23 A CA 0.039 52.078 52.037 0.003 0.000 0.728 23 A CB -0.180 18.822 19.000 0.003 0.000 0.814 23 A HN 0.187 nan 8.150 nan 0.000 0.464 24 L N 1.623 122.848 121.223 0.003 0.000 2.483 24 L HA 0.164 4.504 4.340 -0.000 0.000 0.276 24 L C -1.502 175.369 176.870 0.002 0.000 1.213 24 L CA -1.394 53.448 54.840 0.003 0.000 0.843 24 L CB 0.055 42.116 42.059 0.004 0.000 1.107 24 L HN 0.267 nan 8.230 nan 0.000 0.487 25 P HA 0.190 nan 4.420 nan 0.000 0.277 25 P C 0.183 177.484 177.300 0.001 0.000 1.271 25 P CA -0.276 62.824 63.100 0.001 0.000 0.795 25 P CB 0.708 32.408 31.700 0.000 0.000 1.101 26 E N -0.264 119.936 120.200 0.000 0.000 2.208 26 E HA 0.258 4.608 4.350 -0.000 0.000 0.193 26 E C 1.046 177.646 176.600 -0.000 0.000 0.988 26 E CA 1.160 57.560 56.400 0.000 0.000 0.828 26 E CB -0.195 29.505 29.700 -0.000 0.000 0.763 26 E HN 0.878 nan 8.360 nan 0.000 0.478 27 A N -0.650 122.169 122.820 -0.001 0.000 2.610 27 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 27 A C -2.885 174.697 177.584 -0.002 0.000 1.086 27 A CA -1.180 50.856 52.037 -0.002 0.000 0.677 27 A CB 0.675 19.673 19.000 -0.003 0.000 1.278 27 A HN 0.089 nan 8.150 nan 0.000 0.414 28 P HA 0.172 nan 4.420 nan 0.000 0.265 28 P C 0.490 177.786 177.300 -0.007 0.000 1.187 28 P CA 0.008 63.105 63.100 -0.004 0.000 0.766 28 P CB 0.331 32.029 31.700 -0.004 0.000 0.820 29 L N 0.773 121.992 121.223 -0.006 0.000 2.622 29 L HA 0.059 4.399 4.340 -0.000 0.000 0.233 29 L C 0.685 177.546 176.870 -0.015 0.000 1.156 29 L CA 1.036 55.871 54.840 -0.008 0.000 0.866 29 L CB -0.351 41.705 42.059 -0.005 0.000 0.980 29 L HN 0.452 nan 8.230 nan 0.000 0.448 30 D N -1.558 118.831 120.400 -0.019 0.000 2.836 30 D HA 0.164 4.804 4.640 -0.000 0.000 0.215 30 D C 0.377 176.656 176.300 -0.034 0.000 1.255 30 D CA -0.085 53.895 54.000 -0.032 0.000 0.822 30 D CB 2.002 42.779 40.800 -0.039 0.000 1.656 30 D HN -0.077 nan 8.370 nan 0.000 0.511 31 G N 2.018 110.791 108.800 -0.043 0.000 2.880 31 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 31 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 31 G C 0.772 175.641 174.900 -0.052 0.000 1.157 31 G CA -0.114 44.963 45.100 -0.039 0.000 0.779 31 G HN 0.351 nan 8.290 nan 0.000 0.539 32 N N 1.646 120.295 118.700 -0.086 0.000 2.663 32 N HA 0.024 4.764 4.740 -0.000 0.000 0.250 32 N C 0.703 176.174 175.510 -0.064 0.000 1.129 32 N CA -0.414 52.563 53.050 -0.122 0.000 0.995 32 N CB -0.598 37.720 38.487 -0.282 0.000 1.324 32 N HN 0.507 nan 8.380 nan 0.000 0.512 33 N N 0.195 118.882 118.700 -0.021 0.000 2.346 33 N HA 0.051 4.791 4.740 -0.000 0.000 0.225 33 N C -0.341 175.190 175.510 0.035 0.000 1.144 33 N CA -0.468 52.588 53.050 0.010 0.000 0.837 33 N CB 0.104 38.596 38.487 0.007 0.000 1.069 33 N HN 0.208 nan 8.380 nan 0.000 0.487 34 K N 1.456 121.893 120.400 0.062 0.000 2.389 34 K HA 0.233 4.553 4.320 -0.000 0.000 0.261 34 K C -0.238 176.467 176.600 0.175 0.000 1.014 34 K CA -0.765 55.580 56.287 0.097 0.000 0.920 34 K CB 0.958 33.516 32.500 0.096 0.000 1.149 34 K HN 0.287 nan 8.250 nan 0.000 0.444 35 M N 2.043 121.703 119.600 0.100 0.000 2.238 35 M HA 0.327 4.807 4.480 -0.000 0.000 0.350 35 M C 1.122 177.409 176.300 -0.022 0.000 1.321 35 M CA 2.200 57.552 55.300 0.086 0.000 1.097 35 M CB -0.330 32.285 32.600 0.024 0.000 1.713 35 M HN 1.468 nan 8.290 nan 0.000 0.455 36 G N 5.468 114.184 108.800 -0.139 0.000 2.136 36 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.242 36 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.242 36 G C 0.097 174.639 174.900 -0.596 0.000 0.989 36 G CA 0.751 45.501 45.100 -0.584 0.000 0.682 36 G HN 1.032 nan 8.290 nan 0.000 0.522 37 Y N -0.224 119.980 120.300 -0.160 0.000 2.365 37 Y HA 0.041 4.591 4.550 -0.000 0.000 0.287 37 Y C 2.104 177.992 175.900 -0.021 0.000 1.162 37 Y CA 1.483 59.556 58.100 -0.045 0.000 1.260 37 Y CB -0.897 37.599 38.460 0.059 0.000 0.976 37 Y HN 0.625 nan 8.280 nan 0.000 0.548 38 F N -0.537 119.006 119.950 -0.679 0.000 2.797 38 F HA 0.401 4.927 4.527 -0.000 0.000 0.302 38 F C 0.095 175.809 175.800 -0.145 0.000 1.130 38 F CA -1.098 56.663 58.000 -0.398 0.000 1.387 38 F CB -0.945 37.695 39.000 -0.600 0.000 1.107 38 F HN -0.179 nan 8.300 nan 0.000 0.577 39 V N 1.787 121.385 119.914 -0.527 0.000 2.488 39 V HA 0.092 4.211 4.120 -0.000 0.000 0.277 39 V C 0.485 176.500 176.094 -0.132 0.000 1.046 39 V CA -0.515 61.620 62.300 -0.275 0.000 0.986 39 V CB 0.874 32.452 31.823 -0.409 0.000 0.989 39 V HN 0.240 nan 8.190 nan 0.000 0.475 40 T N 8.327 122.844 114.554 -0.061 0.000 2.761 40 T HA 0.190 4.540 4.350 -0.000 0.000 0.287 40 T C -2.165 172.477 174.700 -0.095 0.000 0.931 40 T CA -0.448 61.622 62.100 -0.051 0.000 1.164 40 T CB 0.342 69.194 68.868 -0.028 0.000 0.876 40 T HN 0.519 nan 8.240 nan 0.000 0.534 41 P HA 0.268 nan 4.420 nan 0.000 0.271 41 P C 0.661 177.863 177.300 -0.162 0.000 1.216 41 P CA -0.592 62.464 63.100 -0.075 0.000 0.776 41 P CB 0.812 32.517 31.700 0.007 0.000 0.881 42 R N 3.219 123.515 120.500 -0.339 0.000 2.093 42 R HA 0.033 4.373 4.340 -0.000 0.000 0.224 42 R C 0.347 176.251 176.300 -0.660 0.000 1.101 42 R CA 1.383 57.073 56.100 -0.684 0.000 0.979 42 R CB -0.155 29.313 30.300 -1.387 0.000 0.877 42 R HN 0.510 nan 8.270 nan 0.000 0.441 43 W N -0.471 120.842 121.300 0.022 0.000 2.639 43 W HA 0.349 5.009 4.660 -0.000 0.000 0.465 43 W C 1.764 178.295 176.519 0.019 0.000 1.742 43 W CA -0.244 57.115 57.345 0.023 0.000 1.798 43 W CB -0.309 29.169 29.460 0.030 0.000 1.950 43 W HN 0.044 nan 8.180 nan 0.000 0.713 44 K N 0.760 121.328 120.400 0.278 0.000 2.001 44 K HA -0.074 4.246 4.320 -0.000 0.000 0.214 44 K C 1.289 177.966 176.600 0.128 0.000 1.050 44 K CA 2.357 58.736 56.287 0.153 0.000 0.934 44 K CB -1.159 31.416 32.500 0.125 0.000 0.718 44 K HN 0.501 nan 8.250 nan 0.000 0.443 45 R N -0.676 119.913 120.500 0.149 0.000 2.778 45 R HA 0.742 5.082 4.340 -0.000 0.000 0.277 45 R C -0.273 176.113 176.300 0.142 0.000 0.977 45 R CA -0.336 55.831 56.100 0.112 0.000 0.950 45 R CB 0.537 30.886 30.300 0.082 0.000 1.165 45 R HN 0.695 nan 8.270 nan 0.000 0.474 46 L N 1.880 123.159 121.223 0.093 0.000 2.499 46 L HA 0.322 4.661 4.340 -0.000 0.000 0.273 46 L C 0.921 177.850 176.870 0.098 0.000 1.195 46 L CA 0.764 55.652 54.840 0.081 0.000 0.882 46 L CB 0.980 43.044 42.059 0.008 0.000 1.133 46 L HN 0.990 nan 8.230 nan 0.000 0.483 47 T N 0.180 114.825 114.554 0.153 0.000 2.927 47 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 47 T C 0.814 175.547 174.700 0.055 0.000 0.998 47 T CA -0.235 61.949 62.100 0.140 0.000 1.019 47 T CB 1.070 70.085 68.868 0.244 0.000 1.061 47 T HN 0.759 nan 8.240 nan 0.000 0.518 48 E N -0.102 120.121 120.200 0.039 0.000 2.077 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 48 E C 1.627 178.101 176.600 -0.210 0.000 0.989 48 E CA 1.063 57.407 56.400 -0.092 0.000 0.800 48 E CB -0.307 29.370 29.700 -0.040 0.000 0.746 48 E HN 0.779 nan 8.360 nan 0.000 0.452 49 Y N 1.633 121.847 120.300 -0.143 0.000 2.114 49 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 49 Y C 1.766 177.608 175.900 -0.096 0.000 1.165 49 Y CA 2.321 60.368 58.100 -0.088 0.000 1.148 49 Y CB -0.325 38.239 38.460 0.172 0.000 0.972 49 Y HN 0.074 nan 8.280 nan 0.000 0.504 50 E N 0.156 120.176 120.200 -0.299 0.000 2.047 50 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 50 E C 2.460 178.840 176.600 -0.367 0.000 0.987 50 E CA 1.034 57.179 56.400 -0.426 0.000 0.799 50 E CB -0.426 29.175 29.700 -0.165 0.000 0.752 50 E HN 0.573 nan 8.360 nan 0.000 0.449 51 A N 1.167 123.825 122.820 -0.270 0.000 1.908 51 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 51 A C 2.143 179.562 177.584 -0.276 0.000 1.181 51 A CA 1.226 53.106 52.037 -0.261 0.000 0.627 51 A CB -0.658 18.226 19.000 -0.193 0.000 0.818 51 A HN 0.159 nan 8.150 nan 0.000 0.445 52 L N -1.085 119.934 121.223 -0.341 0.000 2.395 52 L HA -0.042 4.298 4.340 -0.000 0.000 0.218 52 L C 2.150 178.862 176.870 -0.263 0.000 1.130 52 L CA 1.262 55.899 54.840 -0.338 0.000 0.826 52 L CB -0.342 41.378 42.059 -0.565 0.000 0.941 52 L HN 0.383 nan 8.230 nan 0.000 0.451 53 T N -1.742 112.624 114.554 -0.313 0.000 3.114 53 T HA 0.114 4.464 4.350 -0.000 0.000 0.240 53 T C 0.740 175.296 174.700 -0.240 0.000 0.983 53 T CA -0.185 61.754 62.100 -0.270 0.000 1.151 53 T CB 0.245 68.885 68.868 -0.380 0.000 0.974 53 T HN -0.155 nan 8.240 nan 0.000 0.442 54 V N 3.460 123.171 119.914 -0.338 0.000 2.557 54 V HA 0.013 4.133 4.120 -0.000 0.000 0.301 54 V C 0.310 176.194 176.094 -0.349 0.000 1.026 54 V CA 0.503 62.558 62.300 -0.408 0.000 1.137 54 V CB -1.139 30.321 31.823 -0.605 0.000 0.917 54 V HN 0.663 nan 8.190 nan 0.000 0.484 55 Y N 1.233 121.451 120.300 -0.137 0.000 4.943 55 Y HA -0.292 4.258 4.550 -0.000 0.000 0.258 55 Y C 1.684 177.564 175.900 -0.033 0.000 0.930 55 Y CA 0.596 58.569 58.100 -0.212 0.000 1.902 55 Y CB -2.209 36.118 38.460 -0.221 0.000 1.386 55 Y HN 0.668 nan 8.280 nan 0.000 0.558 56 A N 0.052 122.933 122.820 0.102 0.000 1.933 56 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 56 A C 1.391 179.033 177.584 0.097 0.000 1.175 56 A CA 1.365 53.442 52.037 0.067 0.000 0.628 56 A CB -0.264 18.739 19.000 0.006 0.000 0.814 56 A HN 0.527 nan 8.150 nan 0.000 0.444 57 Q N 1.055 120.926 119.800 0.118 0.000 2.281 57 Q HA 0.143 4.482 4.340 -0.000 0.000 0.267 57 Q C -2.110 174.005 176.000 0.192 0.000 1.053 57 Q CA -1.779 54.051 55.803 0.045 0.000 0.905 57 Q CB 0.710 29.329 28.738 -0.199 0.000 1.195 57 Q HN 0.261 nan 8.270 nan 0.000 0.398 58 P HA -0.003 nan 4.420 nan 0.000 0.249 58 P C -0.995 176.493 177.300 0.313 0.000 1.686 58 P CA -0.041 63.222 63.100 0.272 0.000 0.873 58 P CB -0.086 31.801 31.700 0.311 0.000 1.828 59 N N 0.972 119.826 118.700 0.258 0.000 2.508 59 N HA 0.274 5.014 4.740 -0.000 0.000 0.264 59 N C 0.590 176.020 175.510 -0.133 0.000 1.216 59 N CA -0.001 53.108 53.050 0.097 0.000 0.943 59 N CB 0.752 39.317 38.487 0.129 0.000 1.113 59 N HN 0.195 nan 8.380 nan 0.000 0.447 60 A N 0.660 123.207 122.820 -0.455 0.000 2.246 60 A HA 0.214 4.534 4.320 -0.000 0.000 0.291 60 A C 0.824 178.263 177.584 -0.242 0.000 1.103 60 A CA -0.435 51.397 52.037 -0.342 0.000 0.844 60 A CB 0.193 18.973 19.000 -0.366 0.000 1.136 60 A HN 0.740 nan 8.150 nan 0.000 0.500 61 D N -0.404 119.989 120.400 -0.013 0.000 2.309 61 D HA -0.198 4.442 4.640 -0.000 0.000 0.212 61 D C 1.323 177.703 176.300 0.134 0.000 0.968 61 D CA 1.364 55.411 54.000 0.078 0.000 0.882 61 D CB -0.447 40.431 40.800 0.130 0.000 0.918 61 D HN 0.788 nan 8.370 nan 0.000 0.503 62 W N 0.658 122.007 121.300 0.082 0.000 2.961 62 W HA 0.267 4.927 4.660 -0.000 0.000 0.240 62 W C -0.216 176.390 176.519 0.145 0.000 1.305 62 W CA -0.574 56.828 57.345 0.095 0.000 1.465 62 W CB -0.671 28.827 29.460 0.063 0.000 1.135 62 W HN -0.102 nan 8.180 nan 0.000 0.688 63 I N 2.006 122.513 120.570 -0.105 0.000 2.390 63 I HA 0.336 4.506 4.170 -0.000 0.000 0.283 63 I C 0.703 176.929 176.117 0.182 0.000 1.016 63 I CA -1.081 60.219 61.300 0.001 0.000 1.151 63 I CB 1.128 38.997 38.000 -0.217 0.000 1.293 63 I HN -0.148 nan 8.210 nan 0.000 0.458 64 A N 4.909 127.895 122.820 0.276 0.000 2.494 64 A HA 0.186 4.506 4.320 -0.000 0.000 0.291 64 A C 1.441 179.201 177.584 0.293 0.000 0.951 64 A CA 1.351 53.526 52.037 0.230 0.000 1.099 64 A CB -0.786 18.264 19.000 0.083 0.000 0.783 64 A HN 1.364 nan 8.150 nan 0.000 0.433 65 G N 1.680 110.650 108.800 0.282 0.000 2.194 65 G HA2 0.058 4.018 3.960 -0.000 0.000 0.236 65 G HA3 0.058 4.018 3.960 -0.000 0.000 0.236 65 G C 1.049 176.223 174.900 0.456 0.000 0.987 65 G CA 0.356 45.700 45.100 0.406 0.000 0.635 65 G HN 2.198 nan 8.290 nan 0.000 0.520 66 G N -0.325 108.701 108.800 0.377 0.000 2.491 66 G HA2 0.509 4.469 3.960 -0.000 0.000 0.242 66 G HA3 0.509 4.469 3.960 -0.000 0.000 0.242 66 G C 1.016 175.937 174.900 0.036 0.000 1.266 66 G CA -0.082 45.169 45.100 0.251 0.000 0.844 66 G HN 0.602 nan 8.290 nan 0.000 0.571 67 L N 0.701 121.866 121.223 -0.096 0.000 2.590 67 L HA 0.196 4.536 4.340 -0.000 0.000 0.227 67 L C 1.007 177.824 176.870 -0.087 0.000 1.099 67 L CA -0.192 54.543 54.840 -0.176 0.000 0.872 67 L CB -0.031 41.776 42.059 -0.420 0.000 1.088 67 L HN 0.421 nan 8.230 nan 0.000 0.479 68 D N 0.125 120.481 120.400 -0.074 0.000 2.478 68 D HA 0.161 4.801 4.640 -0.000 0.000 0.269 68 D C -0.805 175.522 176.300 0.044 0.000 1.232 68 D CA -0.230 53.718 54.000 -0.087 0.000 1.059 68 D CB 1.228 41.910 40.800 -0.196 0.000 1.104 68 D HN 0.016 nan 8.370 nan 0.000 0.566 69 W N -1.219 120.050 121.300 -0.052 0.000 3.083 69 W HA 0.505 5.165 4.660 -0.000 0.000 0.333 69 W C -0.203 176.327 176.519 0.018 0.000 1.217 69 W CA -0.820 56.527 57.345 0.003 0.000 1.170 69 W CB 0.143 29.603 29.460 -0.000 0.000 1.437 69 W HN 0.774 nan 8.180 nan 0.000 0.557 70 G N 1.480 110.554 108.800 0.458 0.000 2.781 70 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.683 70 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.683 70 G C -0.921 174.059 174.900 0.134 0.000 1.390 70 G CA -0.184 45.080 45.100 0.274 0.000 0.850 70 G HN 0.821 nan 8.290 nan 0.000 0.557 71 D N -0.717 119.707 120.400 0.040 0.000 2.377 71 D HA 0.430 5.070 4.640 -0.000 0.000 0.245 71 D C 0.727 177.020 176.300 -0.011 0.000 1.196 71 D CA -0.313 53.692 54.000 0.008 0.000 0.962 71 D CB 0.356 41.147 40.800 -0.014 0.000 1.127 71 D HN 0.425 nan 8.370 nan 0.000 0.471 72 W N -0.431 121.018 121.300 0.247 0.000 2.079 72 W HA 0.076 4.735 4.660 -0.000 0.000 0.354 72 W C 2.071 178.620 176.519 0.050 0.000 1.302 72 W CA -0.132 57.297 57.345 0.140 0.000 1.281 72 W CB 0.400 29.949 29.460 0.149 0.000 1.165 72 W HN 0.392 nan 8.180 nan 0.000 0.603 73 T N -1.904 112.820 114.554 0.283 0.000 2.942 73 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 73 T C 0.408 175.159 174.700 0.086 0.000 1.062 73 T CA 0.656 62.831 62.100 0.124 0.000 1.139 73 T CB 0.079 68.991 68.868 0.073 0.000 0.883 73 T HN 0.475 nan 8.240 nan 0.000 0.468 74 Q N 0.138 119.989 119.800 0.086 0.000 2.271 74 Q HA 0.471 4.811 4.340 -0.000 0.000 0.268 74 Q C -1.601 174.392 176.000 -0.012 0.000 1.021 74 Q CA -0.795 55.009 55.803 0.002 0.000 0.802 74 Q CB 1.754 30.452 28.738 -0.066 0.000 1.282 74 Q HN 0.264 nan 8.270 nan 0.000 0.431 75 K N 1.852 122.258 120.400 0.009 0.000 2.354 75 K HA 0.492 4.812 4.320 -0.000 0.000 0.238 75 K C -0.710 175.902 176.600 0.019 0.000 1.068 75 K CA -0.778 55.547 56.287 0.063 0.000 0.925 75 K CB 0.903 33.507 32.500 0.174 0.000 1.286 75 K HN 0.318 nan 8.250 nan 0.000 0.500 76 F N 1.181 121.106 119.950 -0.041 0.000 2.444 76 F HA 0.070 4.597 4.527 -0.000 0.000 0.331 76 F C 1.338 177.139 175.800 0.001 0.000 1.167 76 F CA -0.024 57.970 58.000 -0.010 0.000 1.262 76 F CB 0.280 39.288 39.000 0.013 0.000 1.196 76 F HN 0.247 nan 8.300 nan 0.000 0.583 77 H N 1.001 120.187 119.070 0.195 0.000 2.964 77 H HA 0.184 4.740 4.556 -0.000 0.000 0.328 77 H C 1.108 176.503 175.328 0.112 0.000 1.030 77 H CA 1.456 57.570 56.048 0.110 0.000 1.445 77 H CB 0.347 30.157 29.762 0.079 0.000 1.449 77 H HN 0.862 nan 8.280 nan 0.000 0.581 78 G N 2.144 111.035 108.800 0.152 0.000 2.284 78 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.216 78 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.216 78 G C 0.962 175.907 174.900 0.076 0.000 1.009 78 G CA 0.226 45.388 45.100 0.103 0.000 0.625 78 G HN 1.278 nan 8.290 nan 0.000 0.501 79 G N -0.651 108.207 108.800 0.097 0.000 2.211 79 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 79 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 79 G C 0.290 175.263 174.900 0.121 0.000 0.997 79 G CA 1.001 46.155 45.100 0.090 0.000 0.652 79 G HN 0.917 nan 8.290 nan 0.000 0.500 80 R N 2.130 122.695 120.500 0.108 0.000 2.504 80 R HA 0.224 4.563 4.340 -0.000 0.000 0.291 80 R C -1.888 174.547 176.300 0.224 0.000 0.974 80 R CA -0.395 55.741 56.100 0.060 0.000 1.077 80 R CB 0.358 30.514 30.300 -0.240 0.000 0.926 80 R HN 0.233 nan 8.270 nan 0.000 0.407 81 P HA 0.029 nan 4.420 nan 0.000 0.274 81 P C 0.001 177.410 177.300 0.182 0.000 1.231 81 P CA -0.163 63.188 63.100 0.417 0.000 0.790 81 P CB 0.958 33.105 31.700 0.745 0.000 0.951 82 S N 0.473 116.011 115.700 -0.271 0.000 2.372 82 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 82 S C 0.483 174.666 174.600 -0.695 0.000 1.044 82 S CA 1.179 58.925 58.200 -0.756 0.000 1.050 82 S CB -0.355 61.860 63.200 -1.641 0.000 0.901 82 S HN 0.563 nan 8.310 nan 0.000 0.447 83 W N -0.265 120.827 121.300 -0.346 0.000 3.032 83 W HA 0.616 5.276 4.660 -0.000 0.000 0.335 83 W C 0.095 176.743 176.519 0.216 0.000 1.154 83 W CA -0.858 56.432 57.345 -0.092 0.000 1.204 83 W CB 1.570 30.934 29.460 -0.160 0.000 1.416 83 W HN 0.210 nan 8.180 nan 0.000 0.521 84 G N 1.141 110.176 108.800 0.392 0.000 2.646 84 G HA2 0.118 4.078 3.960 -0.000 0.000 0.291 84 G HA3 0.118 4.078 3.960 -0.000 0.000 0.291 84 G C 0.126 175.207 174.900 0.303 0.000 1.445 84 G CA -0.646 44.709 45.100 0.424 0.000 0.814 84 G HN 0.359 nan 8.290 nan 0.000 0.495 85 N N 0.281 119.187 118.700 0.344 0.000 2.289 85 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 85 N C 1.905 177.572 175.510 0.263 0.000 1.016 85 N CA 1.473 54.704 53.050 0.301 0.000 0.872 85 N CB 0.107 38.782 38.487 0.313 0.000 0.973 85 N HN 0.886 nan 8.380 nan 0.000 0.433 86 E N 0.928 121.278 120.200 0.249 0.000 2.472 86 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 86 E C 0.922 177.636 176.600 0.192 0.000 1.046 86 E CA 1.102 57.619 56.400 0.195 0.000 0.871 86 E CB -0.411 29.387 29.700 0.164 0.000 0.806 86 E HN 0.311 nan 8.360 nan 0.000 0.533 87 T N -2.521 112.175 114.554 0.237 0.000 3.107 87 T HA 0.086 4.436 4.350 -0.000 0.000 0.249 87 T C 0.436 175.315 174.700 0.297 0.000 1.096 87 T CA 0.227 62.492 62.100 0.276 0.000 1.012 87 T CB 0.659 69.717 68.868 0.316 0.000 0.977 87 T HN 0.073 nan 8.240 nan 0.000 0.527 88 T N 0.058 114.745 114.554 0.223 0.000 2.942 88 T HA 0.288 4.638 4.350 -0.000 0.000 0.327 88 T C -0.048 174.776 174.700 0.207 0.000 1.360 88 T CA -0.589 61.578 62.100 0.111 0.000 1.055 88 T CB 1.900 70.654 68.868 -0.190 0.000 1.261 88 T HN -0.067 nan 8.240 nan 0.000 0.485 89 E N 2.132 122.489 120.200 0.263 0.000 2.285 89 E HA 0.108 4.457 4.350 -0.000 0.000 0.194 89 E C 0.717 177.490 176.600 0.289 0.000 0.997 89 E CA 0.386 56.955 56.400 0.282 0.000 0.845 89 E CB 0.089 29.967 29.700 0.297 0.000 0.782 89 E HN 0.559 nan 8.360 nan 0.000 0.491 90 L N 1.903 123.278 121.223 0.253 0.000 2.439 90 L HA 0.137 4.477 4.340 -0.000 0.000 0.269 90 L C 0.759 177.777 176.870 0.246 0.000 1.179 90 L CA 0.116 55.093 54.840 0.229 0.000 0.828 90 L CB 0.361 42.545 42.059 0.208 0.000 1.106 90 L HN -0.172 nan 8.230 nan 0.000 0.467 91 R N 0.817 121.331 120.500 0.024 0.000 2.795 91 R HA 0.692 5.032 4.340 -0.000 0.000 0.275 91 R C -0.708 175.198 176.300 -0.655 0.000 0.981 91 R CA -0.597 55.232 56.100 -0.451 0.000 0.917 91 R CB 2.247 31.920 30.300 -1.045 0.000 1.202 91 R HN 0.652 nan 8.270 nan 0.000 0.469 92 T N -1.206 112.889 114.554 -0.764 0.000 2.769 92 T HA 0.197 4.547 4.350 -0.000 0.000 0.306 92 T C 0.636 175.224 174.700 -0.187 0.000 1.400 92 T CA -0.379 61.454 62.100 -0.444 0.000 1.007 92 T CB 1.334 69.699 68.868 -0.838 0.000 1.392 92 T HN 0.309 nan 8.240 nan 0.000 0.500 93 V N -0.607 119.326 119.914 0.031 0.000 3.129 93 V HA 0.410 4.530 4.120 -0.000 0.000 0.259 93 V C 0.354 176.458 176.094 0.016 0.000 1.116 93 V CA 1.186 63.540 62.300 0.091 0.000 1.127 93 V CB -0.248 31.632 31.823 0.094 0.000 0.742 93 V HN 0.762 nan 8.190 nan 0.000 0.474 94 D N -1.683 118.663 120.400 -0.089 0.000 2.548 94 D HA 0.174 4.814 4.640 -0.000 0.000 0.214 94 D C -0.325 175.931 176.300 -0.075 0.000 1.345 94 D CA -0.528 53.482 54.000 0.016 0.000 0.945 94 D CB 0.597 41.465 40.800 0.113 0.000 1.499 94 D HN 0.185 nan 8.370 nan 0.000 0.579 95 W N 2.265 123.570 121.300 0.008 0.000 2.611 95 W HA 0.029 4.689 4.660 -0.000 0.000 0.251 95 W C 1.473 177.824 176.519 -0.280 0.000 1.265 95 W CA 0.043 57.290 57.345 -0.164 0.000 1.295 95 W CB 0.006 29.280 29.460 -0.310 0.000 1.129 95 W HN 0.389 nan 8.180 nan 0.000 0.630 96 F N 0.028 120.049 119.950 0.119 0.000 2.765 96 F HA 0.140 4.667 4.527 -0.000 0.000 0.302 96 F C 2.233 177.988 175.800 -0.075 0.000 1.111 96 F CA 0.959 58.936 58.000 -0.038 0.000 1.359 96 F CB -1.004 37.872 39.000 -0.207 0.000 1.097 96 F HN -0.159 nan 8.300 nan 0.000 0.577 97 K N 0.048 120.516 120.400 0.114 0.000 2.148 97 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 97 K C 0.922 177.540 176.600 0.030 0.000 1.050 97 K CA 0.966 57.275 56.287 0.036 0.000 0.942 97 K CB -1.282 31.226 32.500 0.014 0.000 0.724 97 K HN 0.506 nan 8.250 nan 0.000 0.446 98 H N 0.967 120.035 119.070 -0.003 0.000 3.016 98 H HA 0.075 4.630 4.556 -0.000 0.000 0.345 98 H C -0.693 174.663 175.328 0.047 0.000 1.066 98 H CA 0.408 56.467 56.048 0.018 0.000 1.390 98 H CB 0.453 30.235 29.762 0.033 0.000 1.344 98 H HN 0.202 nan 8.280 nan 0.000 0.605 99 R N 3.338 123.453 120.500 -0.642 0.000 2.564 99 R HA 0.066 4.406 4.340 -0.000 0.000 0.284 99 R C -1.187 174.904 176.300 -0.349 0.000 1.031 99 R CA -0.888 55.035 56.100 -0.296 0.000 0.904 99 R CB 1.413 31.645 30.300 -0.114 0.000 1.199 99 R HN 0.736 nan 8.270 nan 0.000 0.443 100 D N 3.817 124.141 120.400 -0.125 0.000 2.358 100 D HA 0.132 4.772 4.640 -0.000 0.000 0.258 100 D C -1.512 174.813 176.300 0.043 0.000 1.223 100 D CA -1.905 52.080 54.000 -0.026 0.000 0.886 100 D CB 1.381 42.134 40.800 -0.077 0.000 1.120 100 D HN 0.104 nan 8.370 nan 0.000 0.482 101 P HA -0.070 nan 4.420 nan 0.000 0.221 101 P C 1.098 178.397 177.300 -0.001 0.000 1.145 101 P CA 0.884 64.093 63.100 0.181 0.000 0.795 101 P CB 0.191 31.994 31.700 0.173 0.000 0.775 102 L N -1.622 119.578 121.223 -0.038 0.000 2.591 102 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 102 L C 0.508 177.254 176.870 -0.207 0.000 1.133 102 L CA -0.002 54.784 54.840 -0.091 0.000 0.880 102 L CB -0.548 41.506 42.059 -0.009 0.000 1.033 102 L HN -0.100 nan 8.230 nan 0.000 0.450 103 R N 0.654 120.907 120.500 -0.411 0.000 3.416 103 R HA -0.189 4.151 4.340 -0.000 0.000 0.263 103 R C -0.309 175.690 176.300 -0.503 0.000 1.053 103 R CA 0.387 55.976 56.100 -0.851 0.000 0.705 103 R CB -1.855 28.202 30.300 -0.406 0.000 1.124 103 R HN 0.407 nan 8.270 nan 0.000 0.444 104 R N 1.734 122.057 120.500 -0.295 0.000 2.242 104 R HA 0.161 4.501 4.340 -0.000 0.000 0.334 104 R C 0.595 177.176 176.300 0.469 0.000 1.071 104 R CA -0.222 55.945 56.100 0.112 0.000 0.922 104 R CB 0.461 30.882 30.300 0.201 0.000 1.023 104 R HN 0.285 nan 8.270 nan 0.000 0.458 105 W N 2.260 123.764 121.300 0.340 0.000 2.767 105 W HA 0.244 4.904 4.660 -0.000 0.000 0.375 105 W C 1.174 177.949 176.519 0.427 0.000 1.461 105 W CA -0.935 56.653 57.345 0.404 0.000 1.415 105 W CB -0.403 29.251 29.460 0.323 0.000 1.581 105 W HN 0.495 nan 8.180 nan 0.000 0.672 106 H N 0.842 120.207 119.070 0.493 0.000 2.319 106 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 106 H C 2.091 177.333 175.328 -0.144 0.000 1.097 106 H CA 3.188 59.381 56.048 0.242 0.000 1.285 106 H CB -0.382 29.536 29.762 0.260 0.000 1.368 106 H HN 0.526 nan 8.280 nan 0.000 0.495 107 A N 1.245 123.814 122.820 -0.419 0.000 1.865 107 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 107 A C -0.088 177.168 177.584 -0.547 0.000 1.191 107 A CA 1.715 53.401 52.037 -0.586 0.000 0.623 107 A CB -1.428 16.956 19.000 -1.025 0.000 0.826 107 A HN 0.429 nan 8.150 nan 0.000 0.444 108 P HA -0.142 nan 4.420 nan 0.000 0.217 108 P C 1.409 178.535 177.300 -0.290 0.000 1.150 108 P CA 1.123 63.980 63.100 -0.404 0.000 0.832 108 P CB -0.161 31.324 31.700 -0.359 0.000 0.787 109 Y N 1.286 121.306 120.300 -0.467 0.000 2.114 109 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 109 Y C 2.043 177.643 175.900 -0.499 0.000 1.143 109 Y CA 1.596 59.349 58.100 -0.579 0.000 1.135 109 Y CB -1.072 36.739 38.460 -1.081 0.000 0.980 109 Y HN -0.188 nan 8.280 nan 0.000 0.499 110 V N -0.779 118.809 119.914 -0.544 0.000 2.809 110 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 110 V C 2.227 178.139 176.094 -0.303 0.000 1.080 110 V CA 1.955 63.974 62.300 -0.467 0.000 1.102 110 V CB -0.934 30.706 31.823 -0.305 0.000 0.705 110 V HN 0.378 nan 8.190 nan 0.000 0.475 111 K N 0.773 121.015 120.400 -0.263 0.000 2.002 111 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 111 K C 1.879 178.383 176.600 -0.160 0.000 1.048 111 K CA 2.297 58.480 56.287 -0.174 0.000 0.930 111 K CB -0.329 32.071 32.500 -0.167 0.000 0.714 111 K HN 0.495 nan 8.250 nan 0.000 0.438 112 D N 0.475 120.750 120.400 -0.208 0.000 2.117 112 D HA -0.154 4.485 4.640 -0.000 0.000 0.197 112 D C 1.781 177.988 176.300 -0.155 0.000 0.987 112 D CA 1.140 55.042 54.000 -0.162 0.000 0.829 112 D CB -0.074 40.624 40.800 -0.170 0.000 0.961 112 D HN 0.264 nan 8.370 nan 0.000 0.460 113 K N 0.485 120.708 120.400 -0.295 0.000 2.097 113 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 113 K C 1.982 178.553 176.600 -0.047 0.000 1.049 113 K CA 1.157 57.304 56.287 -0.233 0.000 0.933 113 K CB -0.032 32.195 32.500 -0.455 0.000 0.717 113 K HN 0.045 nan 8.250 nan 0.000 0.442 114 A N 1.390 124.181 122.820 -0.048 0.000 1.902 114 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 114 A C 1.799 179.464 177.584 0.135 0.000 1.181 114 A CA 1.703 53.792 52.037 0.086 0.000 0.623 114 A CB -0.455 18.569 19.000 0.040 0.000 0.818 114 A HN 0.467 nan 8.150 nan 0.000 0.443 115 E N -0.258 119.979 120.200 0.062 0.000 2.085 115 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 115 E C 1.978 178.671 176.600 0.155 0.000 0.994 115 E CA 1.481 57.925 56.400 0.073 0.000 0.801 115 E CB -0.227 29.480 29.700 0.013 0.000 0.743 115 E HN 0.753 nan 8.360 nan 0.000 0.453 116 E N 0.332 120.629 120.200 0.162 0.000 2.110 116 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 116 E C 1.663 178.474 176.600 0.352 0.000 0.988 116 E CA 0.794 57.334 56.400 0.233 0.000 0.804 116 E CB -0.187 29.625 29.700 0.186 0.000 0.745 116 E HN 0.428 nan 8.360 nan 0.000 0.458 117 W N 1.688 123.034 121.300 0.076 0.000 2.353 117 W HA -0.199 4.461 4.660 -0.000 0.000 0.319 117 W C 1.998 178.562 176.519 0.076 0.000 1.207 117 W CA 0.804 58.191 57.345 0.069 0.000 1.291 117 W CB 0.032 29.511 29.460 0.030 0.000 1.159 117 W HN -0.053 nan 8.180 nan 0.000 0.478 118 R N -0.651 119.891 120.500 0.069 0.000 2.096 118 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 118 R C 2.094 178.389 176.300 -0.008 0.000 1.127 118 R CA 1.689 57.717 56.100 -0.121 0.000 0.968 118 R CB -1.181 29.101 30.300 -0.030 0.000 0.861 118 R HN 0.329 nan 8.270 nan 0.000 0.440 119 Y N 1.849 122.156 120.300 0.012 0.000 2.314 119 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 119 Y C 2.118 178.082 175.900 0.107 0.000 1.129 119 Y CA 1.164 59.296 58.100 0.054 0.000 1.201 119 Y CB -0.277 38.233 38.460 0.083 0.000 0.999 119 Y HN -0.120 nan 8.280 nan 0.000 0.541 120 T N -0.060 114.501 114.554 0.011 0.000 2.746 120 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 120 T C 1.442 176.006 174.700 -0.227 0.000 1.039 120 T CA 1.847 63.934 62.100 -0.021 0.000 1.142 120 T CB -0.428 68.626 68.868 0.309 0.000 0.866 120 T HN 0.484 nan 8.240 nan 0.000 0.444 121 D N 0.257 120.476 120.400 -0.301 0.000 2.117 121 D HA -0.074 4.565 4.640 -0.000 0.000 0.197 121 D C 2.389 178.515 176.300 -0.289 0.000 0.987 121 D CA 0.964 54.741 54.000 -0.372 0.000 0.829 121 D CB 0.043 40.530 40.800 -0.523 0.000 0.961 121 D HN 0.139 nan 8.370 nan 0.000 0.460 122 R N -1.119 119.241 120.500 -0.234 0.000 2.081 122 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 122 R C 2.108 178.266 176.300 -0.237 0.000 1.131 122 R CA 1.370 57.369 56.100 -0.167 0.000 0.960 122 R CB -0.521 29.756 30.300 -0.037 0.000 0.856 122 R HN 0.278 nan 8.270 nan 0.000 0.436 123 F N 0.897 120.509 119.950 -0.564 0.000 2.102 123 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 123 F C 1.583 177.063 175.800 -0.533 0.000 1.105 123 F CA 1.512 59.108 58.000 -0.674 0.000 1.239 123 F CB -0.359 37.877 39.000 -1.273 0.000 0.991 123 F HN -0.049 nan 8.300 nan 0.000 0.474 124 L N 0.021 120.729 121.223 -0.858 0.000 2.046 124 L HA -0.249 4.090 4.340 -0.000 0.000 0.208 124 L C 2.592 179.218 176.870 -0.406 0.000 1.077 124 L CA 1.654 55.933 54.840 -0.934 0.000 0.747 124 L CB -0.885 40.667 42.059 -0.844 0.000 0.896 124 L HN 0.266 nan 8.230 nan 0.000 0.432 125 Q N -0.522 119.118 119.800 -0.267 0.000 2.167 125 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 125 Q C 2.258 178.187 176.000 -0.118 0.000 0.970 125 Q CA 1.315 57.049 55.803 -0.116 0.000 0.855 125 Q CB -0.240 28.435 28.738 -0.106 0.000 0.911 125 Q HN 0.615 nan 8.270 nan 0.000 0.438 126 G N -0.381 108.302 108.800 -0.195 0.000 2.408 126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 126 G C 1.142 175.941 174.900 -0.169 0.000 1.156 126 G CA 0.296 45.305 45.100 -0.152 0.000 0.793 126 G HN 0.352 nan 8.290 nan 0.000 0.535 127 Y N 2.724 122.750 120.300 -0.457 0.000 2.181 127 Y HA -0.198 4.351 4.550 -0.000 0.000 0.288 127 Y C 3.152 178.977 175.900 -0.124 0.000 1.146 127 Y CA 2.024 59.889 58.100 -0.393 0.000 1.164 127 Y CB -0.021 37.977 38.460 -0.768 0.000 0.982 127 Y HN 0.319 nan 8.280 nan 0.000 0.515 128 S N 0.157 115.949 115.700 0.153 0.000 2.355 128 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 128 S C 2.238 176.809 174.600 -0.048 0.000 1.031 128 S CA 0.822 59.083 58.200 0.102 0.000 0.993 128 S CB -1.142 62.165 63.200 0.179 0.000 0.859 128 S HN 0.474 nan 8.310 nan 0.000 0.453 129 A N 1.640 124.429 122.820 -0.052 0.000 2.015 129 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 129 A C 1.867 179.396 177.584 -0.091 0.000 1.163 129 A CA 1.688 53.686 52.037 -0.065 0.000 0.646 129 A CB -0.834 18.133 19.000 -0.055 0.000 0.806 129 A HN 0.508 nan 8.150 nan 0.000 0.448 130 D N -1.298 119.023 120.400 -0.131 0.000 2.349 130 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 130 D C 1.320 177.508 176.300 -0.188 0.000 1.029 130 D CA 0.975 54.887 54.000 -0.147 0.000 0.879 130 D CB -0.273 40.432 40.800 -0.158 0.000 0.906 130 D HN 0.473 nan 8.370 nan 0.000 0.528 131 G N 1.143 109.817 108.800 -0.209 0.000 2.258 131 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.274 131 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.274 131 G C 0.950 175.684 174.900 -0.276 0.000 1.021 131 G CA 0.709 45.686 45.100 -0.205 0.000 0.798 131 G HN 0.455 nan 8.290 nan 0.000 0.507 132 Q N -1.200 118.299 119.800 -0.502 0.000 2.439 132 Q HA 0.029 4.369 4.340 -0.000 0.000 0.211 132 Q C 2.509 178.295 176.000 -0.357 0.000 0.978 132 Q CA 0.998 56.492 55.803 -0.514 0.000 0.897 132 Q CB -0.056 28.211 28.738 -0.786 0.000 0.956 132 Q HN 0.688 nan 8.270 nan 0.000 0.483 133 I N 0.844 121.235 120.570 -0.298 0.000 2.493 133 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 133 I C 1.782 177.914 176.117 0.026 0.000 1.160 133 I CA 1.205 62.516 61.300 0.019 0.000 1.445 133 I CB -0.027 38.008 38.000 0.059 0.000 1.086 133 I HN 0.010 nan 8.210 nan 0.000 0.433 134 R N 0.609 121.091 120.500 -0.030 0.000 2.117 134 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 134 R C 1.916 178.232 176.300 0.027 0.000 1.143 134 R CA 1.486 57.584 56.100 -0.004 0.000 0.968 134 R CB -0.658 29.625 30.300 -0.028 0.000 0.863 134 R HN 0.461 nan 8.270 nan 0.000 0.444 135 A N 0.441 123.277 122.820 0.026 0.000 2.302 135 A HA 0.118 4.437 4.320 -0.000 0.000 0.219 135 A C 0.742 178.381 177.584 0.092 0.000 1.243 135 A CA -0.237 51.828 52.037 0.046 0.000 0.856 135 A CB -0.130 18.884 19.000 0.023 0.000 0.893 135 A HN 0.180 nan 8.150 nan 0.000 0.491 136 M N 1.344 121.023 119.600 0.133 0.000 2.188 136 M HA 0.161 4.641 4.480 -0.000 0.000 0.357 136 M C -0.088 176.345 176.300 0.221 0.000 1.204 136 M CA -0.512 54.909 55.300 0.201 0.000 1.095 136 M CB 0.456 33.211 32.600 0.257 0.000 1.604 136 M HN 0.350 nan 8.290 nan 0.000 0.464 137 N N 6.190 125.056 118.700 0.276 0.000 2.411 137 N HA 0.016 4.755 4.740 -0.000 0.000 0.265 137 N C -2.164 173.533 175.510 0.312 0.000 1.266 137 N CA -0.749 52.486 53.050 0.308 0.000 0.889 137 N CB 1.039 39.804 38.487 0.464 0.000 1.069 137 N HN 0.450 nan 8.380 nan 0.000 0.476 138 P HA -0.088 nan 4.420 nan 0.000 0.215 138 P C 1.084 178.524 177.300 0.232 0.000 1.153 138 P CA 1.537 64.766 63.100 0.214 0.000 0.853 138 P CB 0.199 31.997 31.700 0.163 0.000 0.788 139 T N -1.422 113.278 114.554 0.243 0.000 2.737 139 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 139 T C 1.437 176.322 174.700 0.310 0.000 1.038 139 T CA 0.933 63.183 62.100 0.249 0.000 1.144 139 T CB -0.985 68.040 68.868 0.261 0.000 0.866 139 T HN 0.278 nan 8.240 nan 0.000 0.434 140 W N 2.930 124.278 121.300 0.079 0.000 2.338 140 W HA -0.168 4.492 4.660 -0.000 0.000 0.304 140 W C 2.377 179.030 176.519 0.224 0.000 1.212 140 W CA 1.385 58.727 57.345 -0.005 0.000 1.264 140 W CB -0.372 28.851 29.460 -0.396 0.000 1.142 140 W HN 0.177 nan 8.180 nan 0.000 0.512 141 R N 0.554 121.210 120.500 0.261 0.000 2.070 141 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 141 R C 1.768 178.225 176.300 0.261 0.000 1.138 141 R CA 2.317 58.553 56.100 0.226 0.000 0.936 141 R CB -0.723 29.739 30.300 0.271 0.000 0.839 141 R HN 0.018 nan 8.270 nan 0.000 0.429 142 D N -0.508 120.042 120.400 0.250 0.000 2.277 142 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 142 D C 1.479 177.795 176.300 0.027 0.000 0.962 142 D CA 0.864 54.972 54.000 0.180 0.000 0.865 142 D CB 0.152 41.026 40.800 0.123 0.000 0.939 142 D HN 0.482 nan 8.370 nan 0.000 0.510 143 E N -0.690 119.522 120.200 0.020 0.000 2.121 143 E HA -0.006 4.343 4.350 -0.000 0.000 0.194 143 E C 1.585 178.051 176.600 -0.223 0.000 0.940 143 E CA 0.030 56.348 56.400 -0.136 0.000 0.884 143 E CB 0.143 29.751 29.700 -0.153 0.000 0.874 143 E HN 0.025 nan 8.360 nan 0.000 0.471 144 F N 0.849 120.753 119.950 -0.076 0.000 2.234 144 F HA -0.063 4.464 4.527 -0.000 0.000 0.296 144 F C 2.174 177.933 175.800 -0.068 0.000 1.089 144 F CA 0.377 58.316 58.000 -0.101 0.000 1.343 144 F CB -0.026 38.510 39.000 -0.775 0.000 1.040 144 F HN 0.138 nan 8.300 nan 0.000 0.498 145 I N 0.082 120.589 120.570 -0.106 0.000 2.235 145 I HA -0.249 3.920 4.170 -0.000 0.000 0.241 145 I C 2.348 178.597 176.117 0.221 0.000 1.085 145 I CA 1.234 62.583 61.300 0.083 0.000 1.378 145 I CB -1.488 36.555 38.000 0.072 0.000 1.076 145 I HN 0.262 nan 8.210 nan 0.000 0.415 146 N N 1.022 119.845 118.700 0.205 0.000 2.084 146 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 146 N C 2.158 177.662 175.510 -0.009 0.000 1.030 146 N CA 1.445 54.588 53.050 0.155 0.000 0.849 146 N CB 0.301 38.777 38.487 -0.019 0.000 1.012 146 N HN 0.309 nan 8.380 nan 0.000 0.423 147 R N -0.944 119.483 120.500 -0.121 0.000 2.055 147 R HA -0.042 4.298 4.340 -0.000 0.000 0.221 147 R C 1.938 178.096 176.300 -0.236 0.000 1.154 147 R CA 0.871 56.789 56.100 -0.303 0.000 0.975 147 R CB -0.298 29.623 30.300 -0.631 0.000 0.869 147 R HN 0.238 nan 8.270 nan 0.000 0.437 148 Y N -1.002 119.412 120.300 0.190 0.000 2.269 148 Y HA -0.135 4.415 4.550 -0.000 0.000 0.294 148 Y C 2.224 178.437 175.900 0.522 0.000 1.120 148 Y CA 0.938 59.313 58.100 0.459 0.000 1.159 148 Y CB -0.376 38.358 38.460 0.457 0.000 1.024 148 Y HN 0.280 nan 8.280 nan 0.000 0.532 149 W N 1.037 122.413 121.300 0.128 0.000 2.381 149 W HA -0.110 4.550 4.660 -0.000 0.000 0.301 149 W C 2.069 178.540 176.519 -0.080 0.000 1.205 149 W CA 1.192 58.304 57.345 -0.388 0.000 1.285 149 W CB -0.397 28.748 29.460 -0.525 0.000 1.133 149 W HN 0.164 nan 8.180 nan 0.000 0.521 150 G N 0.803 109.601 108.800 -0.004 0.000 2.440 150 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.218 150 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.218 150 G C 1.609 176.460 174.900 -0.080 0.000 1.154 150 G CA 1.496 46.526 45.100 -0.118 0.000 0.767 150 G HN 0.369 nan 8.290 nan 0.000 0.552 151 A N 0.160 123.007 122.820 0.045 0.000 1.969 151 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 151 A C 2.103 179.564 177.584 -0.204 0.000 1.169 151 A CA 1.326 53.404 52.037 0.069 0.000 0.635 151 A CB -0.503 18.597 19.000 0.167 0.000 0.810 151 A HN 0.369 nan 8.150 nan 0.000 0.445 152 F N 1.139 120.818 119.950 -0.452 0.000 2.333 152 F HA -0.131 4.395 4.527 -0.000 0.000 0.300 152 F C 1.788 177.209 175.800 -0.631 0.000 1.083 152 F CA 1.181 58.851 58.000 -0.549 0.000 1.395 152 F CB -0.274 38.467 39.000 -0.433 0.000 1.056 152 F HN 0.293 nan 8.300 nan 0.000 0.529 153 L N -1.392 119.435 121.223 -0.660 0.000 2.131 153 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 153 L C 1.818 178.168 176.870 -0.867 0.000 1.092 153 L CA 1.833 56.204 54.840 -0.781 0.000 0.759 153 L CB -1.923 39.669 42.059 -0.779 0.000 0.903 153 L HN 0.008 nan 8.230 nan 0.000 0.435 154 F N 0.534 119.944 119.950 -0.900 0.000 2.325 154 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 154 F C 2.602 177.717 175.800 -1.141 0.000 1.090 154 F CA 1.400 58.759 58.000 -1.068 0.000 1.392 154 F CB -0.821 37.130 39.000 -1.748 0.000 1.053 154 F HN 0.356 nan 8.300 nan 0.000 0.521 155 N N 0.734 118.712 118.700 -1.203 0.000 2.080 155 N HA -0.175 4.565 4.740 -0.000 0.000 0.189 155 N C 1.725 176.957 175.510 -0.464 0.000 1.036 155 N CA 1.455 54.079 53.050 -0.710 0.000 0.846 155 N CB -0.005 38.099 38.487 -0.639 0.000 1.015 155 N HN 0.189 nan 8.380 nan 0.000 0.423 156 E N 0.085 119.885 120.200 -0.667 0.000 2.110 156 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 156 E C 1.746 178.214 176.600 -0.221 0.000 0.988 156 E CA 0.669 56.829 56.400 -0.401 0.000 0.804 156 E CB -0.651 28.789 29.700 -0.434 0.000 0.745 156 E HN 0.534 nan 8.360 nan 0.000 0.458 157 Y N 1.463 121.532 120.300 -0.384 0.000 2.224 157 Y HA -0.097 4.453 4.550 -0.000 0.000 0.289 157 Y C 2.340 178.141 175.900 -0.165 0.000 1.146 157 Y CA 1.749 59.699 58.100 -0.250 0.000 1.182 157 Y CB -0.583 37.659 38.460 -0.364 0.000 0.983 157 Y HN 0.018 nan 8.280 nan 0.000 0.524 158 G N 0.229 108.899 108.800 -0.217 0.000 2.402 158 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.216 158 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.216 158 G C 1.669 176.353 174.900 -0.361 0.000 1.162 158 G CA 1.068 46.020 45.100 -0.247 0.000 0.777 158 G HN 0.444 nan 8.290 nan 0.000 0.539 159 L N -0.368 120.745 121.223 -0.183 0.000 2.141 159 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 159 L C 2.574 179.415 176.870 -0.048 0.000 1.094 159 L CA 0.955 55.732 54.840 -0.106 0.000 0.763 159 L CB -0.492 41.570 42.059 0.005 0.000 0.908 159 L HN 0.306 nan 8.230 nan 0.000 0.437 160 F N 1.564 121.352 119.950 -0.270 0.000 2.075 160 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 160 F C 2.034 177.623 175.800 -0.350 0.000 1.113 160 F CA 1.979 59.810 58.000 -0.281 0.000 1.218 160 F CB -0.751 38.015 39.000 -0.390 0.000 0.984 160 F HN 0.034 nan 8.300 nan 0.000 0.472 161 N N 0.235 118.087 118.700 -1.413 0.000 2.364 161 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 161 N C 1.900 176.647 175.510 -1.272 0.000 1.022 161 N CA 0.820 52.820 53.050 -1.750 0.000 0.883 161 N CB -0.314 36.688 38.487 -2.474 0.000 0.965 161 N HN 0.469 nan 8.380 nan 0.000 0.438 162 A N 0.161 122.467 122.820 -0.857 0.000 2.070 162 A HA -0.163 4.156 4.320 -0.000 0.000 0.220 162 A C 1.269 178.637 177.584 -0.360 0.000 1.159 162 A CA 1.342 53.107 52.037 -0.453 0.000 0.656 162 A CB -0.592 18.200 19.000 -0.347 0.000 0.800 162 A HN 0.380 nan 8.150 nan 0.000 0.453 163 H N -0.074 118.784 119.070 -0.354 0.000 2.551 163 H HA 0.009 4.565 4.556 -0.000 0.000 0.266 163 H C 2.460 177.666 175.328 -0.204 0.000 0.977 163 H CA 0.932 56.870 56.048 -0.185 0.000 1.163 163 H CB 0.013 29.715 29.762 -0.100 0.000 1.381 163 H HN 0.684 nan 8.280 nan 0.000 0.581 164 S N 0.225 115.797 115.700 -0.213 0.000 2.353 164 S HA -0.326 4.144 4.470 -0.000 0.000 0.222 164 S C 2.097 176.652 174.600 -0.075 0.000 1.035 164 S CA 1.561 59.666 58.200 -0.158 0.000 1.025 164 S CB -0.282 62.810 63.200 -0.180 0.000 0.902 164 S HN 0.587 nan 8.310 nan 0.000 0.440 165 Q N 1.498 121.262 119.800 -0.061 0.000 2.124 165 Q HA -0.043 4.296 4.340 -0.000 0.000 0.202 165 Q C 2.231 178.220 176.000 -0.017 0.000 0.977 165 Q CA 1.517 57.303 55.803 -0.029 0.000 0.850 165 Q CB -0.903 27.817 28.738 -0.031 0.000 0.901 165 Q HN 0.724 nan 8.270 nan 0.000 0.429 166 G N 0.278 109.082 108.800 0.005 0.000 2.422 166 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 166 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 166 G C 1.453 176.271 174.900 -0.137 0.000 1.146 166 G CA 0.763 45.869 45.100 0.011 0.000 0.769 166 G HN 0.487 nan 8.290 nan 0.000 0.547 167 A N 0.652 123.423 122.820 -0.082 0.000 1.978 167 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 167 A C 2.311 179.833 177.584 -0.103 0.000 1.170 167 A CA 2.192 54.166 52.037 -0.104 0.000 0.636 167 A CB -0.297 18.668 19.000 -0.060 0.000 0.810 167 A HN 0.364 nan 8.150 nan 0.000 0.448 168 R N -0.296 120.155 120.500 -0.082 0.000 2.112 168 R HA 0.045 4.384 4.340 -0.000 0.000 0.216 168 R C 1.363 177.657 176.300 -0.010 0.000 1.080 168 R CA 1.506 57.582 56.100 -0.040 0.000 0.996 168 R CB -0.148 30.132 30.300 -0.033 0.000 0.902 168 R HN 0.398 nan 8.270 nan 0.000 0.449 169 E N 0.633 120.730 120.200 -0.172 0.000 2.452 169 E HA 0.232 4.582 4.350 -0.000 0.000 0.197 169 E C 0.075 176.077 176.600 -0.997 0.000 1.022 169 E CA 0.509 56.720 56.400 -0.314 0.000 0.890 169 E CB 0.191 29.749 29.700 -0.236 0.000 0.918 169 E HN 0.343 nan 8.360 nan 0.000 0.496 170 A N 1.579 123.637 122.820 -1.270 0.000 2.598 170 A HA -0.052 4.268 4.320 -0.000 0.000 0.239 170 A C 1.011 177.728 177.584 -1.445 0.000 1.032 170 A CA 0.326 51.240 52.037 -1.872 0.000 0.760 170 A CB -0.056 18.311 19.000 -1.055 0.000 0.946 170 A HN 0.243 nan 8.150 nan 0.000 0.512 171 L N 2.149 122.508 121.223 -1.440 0.000 2.627 171 L HA 0.128 4.468 4.340 -0.000 0.000 0.232 171 L C 0.798 177.094 176.870 -0.955 0.000 1.150 171 L CA 0.705 54.880 54.840 -1.109 0.000 0.917 171 L CB -0.887 40.407 42.059 -1.275 0.000 1.104 171 L HN 0.877 nan 8.230 nan 0.000 0.445 172 S N -3.506 111.676 115.700 -0.863 0.000 2.587 172 S HA 0.190 4.660 4.470 -0.000 0.000 0.269 172 S C -0.051 174.236 174.600 -0.521 0.000 1.154 172 S CA -0.593 57.132 58.200 -0.791 0.000 0.824 172 S CB 1.386 64.090 63.200 -0.828 0.000 1.118 172 S HN 0.150 nan 8.310 nan 0.000 0.462 173 D N 1.577 121.781 120.400 -0.326 0.000 2.097 173 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 173 D C 2.136 178.318 176.300 -0.196 0.000 0.989 173 D CA 1.639 55.509 54.000 -0.217 0.000 0.827 173 D CB -0.912 39.830 40.800 -0.096 0.000 0.966 173 D HN 0.626 nan 8.370 nan 0.000 0.456 174 V N -0.172 119.666 119.914 -0.127 0.000 2.407 174 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 174 V C 2.424 178.538 176.094 0.033 0.000 1.055 174 V CA 2.238 64.522 62.300 -0.027 0.000 1.049 174 V CB -1.827 30.013 31.823 0.028 0.000 0.662 174 V HN 0.466 nan 8.190 nan 0.000 0.455 175 T N -0.753 113.760 114.554 -0.070 0.000 2.896 175 T HA -0.166 4.184 4.350 -0.000 0.000 0.263 175 T C 2.035 176.528 174.700 -0.345 0.000 1.050 175 T CA 1.328 63.320 62.100 -0.180 0.000 1.140 175 T CB -0.461 68.349 68.868 -0.098 0.000 0.877 175 T HN 0.560 nan 8.240 nan 0.000 0.457 176 R N 0.953 121.227 120.500 -0.377 0.000 2.083 176 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 176 R C 2.259 178.293 176.300 -0.444 0.000 1.137 176 R CA 1.543 57.403 56.100 -0.399 0.000 0.951 176 R CB -0.796 29.282 30.300 -0.371 0.000 0.851 176 R HN 0.322 nan 8.270 nan 0.000 0.434 177 V N 0.440 120.079 119.914 -0.459 0.000 2.295 177 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 177 V C 2.343 177.855 176.094 -0.971 0.000 1.049 177 V CA 2.177 64.053 62.300 -0.707 0.000 1.024 177 V CB -0.472 31.050 31.823 -0.503 0.000 0.648 177 V HN 0.405 nan 8.190 nan 0.000 0.447 178 S N -0.191 115.094 115.700 -0.692 0.000 2.359 178 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 178 S C 1.946 175.665 174.600 -1.470 0.000 1.035 178 S CA 1.250 58.917 58.200 -0.888 0.000 1.018 178 S CB -0.371 62.460 63.200 -0.616 0.000 0.876 178 S HN 0.317 nan 8.310 nan 0.000 0.448 179 L N 1.445 121.976 121.223 -1.154 0.000 2.012 179 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 179 L C 2.680 179.382 176.870 -0.280 0.000 1.073 179 L CA 2.108 56.546 54.840 -0.670 0.000 0.748 179 L CB -1.741 40.148 42.059 -0.283 0.000 0.891 179 L HN 0.329 nan 8.230 nan 0.000 0.431 180 A N -0.837 121.769 122.820 -0.356 0.000 1.902 180 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 180 A C 2.210 179.781 177.584 -0.022 0.000 1.181 180 A CA 1.524 53.449 52.037 -0.187 0.000 0.623 180 A CB -0.885 17.945 19.000 -0.282 0.000 0.818 180 A HN 0.442 nan 8.150 nan 0.000 0.443 181 F N -1.980 117.749 119.950 -0.368 0.000 2.259 181 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 181 F C 2.268 178.064 175.800 -0.006 0.000 1.088 181 F CA -0.024 57.738 58.000 -0.395 0.000 1.358 181 F CB -0.216 38.364 39.000 -0.701 0.000 1.040 181 F HN 0.351 nan 8.300 nan 0.000 0.505 182 W N 0.713 122.052 121.300 0.066 0.000 2.381 182 W HA -0.003 4.657 4.660 -0.000 0.000 0.301 182 W C 2.516 178.955 176.519 -0.133 0.000 1.205 182 W CA 1.028 58.370 57.345 -0.006 0.000 1.285 182 W CB -1.742 27.711 29.460 -0.011 0.000 1.133 182 W HN -0.040 nan 8.180 nan 0.000 0.521 183 G N -0.466 108.238 108.800 -0.160 0.000 2.402 183 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 183 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 183 G C 1.475 176.493 174.900 0.195 0.000 1.162 183 G CA 0.618 45.508 45.100 -0.350 0.000 0.777 183 G HN 0.112 nan 8.290 nan 0.000 0.539 184 F N 1.791 121.795 119.950 0.090 0.000 2.216 184 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 184 F C 2.119 177.931 175.800 0.020 0.000 1.085 184 F CA 1.428 59.476 58.000 0.081 0.000 1.326 184 F CB -0.015 39.074 39.000 0.148 0.000 1.027 184 F HN 0.084 nan 8.300 nan 0.000 0.497 185 D N -0.307 120.177 120.400 0.140 0.000 2.178 185 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 185 D C 2.227 178.566 176.300 0.064 0.000 0.974 185 D CA 0.770 54.770 54.000 -0.001 0.000 0.841 185 D CB -0.059 40.741 40.800 0.000 0.000 0.953 185 D HN 0.107 nan 8.370 nan 0.000 0.478 186 K N 0.438 120.879 120.400 0.068 0.000 2.062 186 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 186 K C 2.081 178.609 176.600 -0.121 0.000 1.051 186 K CA 0.234 56.548 56.287 0.045 0.000 0.941 186 K CB -0.514 32.045 32.500 0.099 0.000 0.719 186 K HN 0.199 nan 8.250 nan 0.000 0.440 187 I N 2.231 122.614 120.570 -0.311 0.000 2.394 187 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 187 I C 1.832 177.660 176.117 -0.481 0.000 1.136 187 I CA 1.554 62.479 61.300 -0.625 0.000 1.425 187 I CB -0.375 36.849 38.000 -1.293 0.000 1.079 187 I HN 0.097 nan 8.210 nan 0.000 0.425 188 D N 0.540 120.679 120.400 -0.435 0.000 2.097 188 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 188 D C 2.190 178.398 176.300 -0.153 0.000 0.989 188 D CA 1.853 55.655 54.000 -0.330 0.000 0.827 188 D CB -0.245 40.407 40.800 -0.246 0.000 0.966 188 D HN 0.482 nan 8.370 nan 0.000 0.456 189 I N 0.603 121.147 120.570 -0.043 0.000 2.208 189 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 189 I C 2.539 178.556 176.117 -0.166 0.000 1.097 189 I CA 1.146 62.437 61.300 -0.015 0.000 1.363 189 I CB -0.345 37.692 38.000 0.063 0.000 1.051 189 I HN 0.014 nan 8.210 nan 0.000 0.413 190 A N 0.245 122.912 122.820 -0.255 0.000 1.933 190 A HA -0.259 4.060 4.320 -0.000 0.000 0.218 190 A C 2.241 179.600 177.584 -0.375 0.000 1.175 190 A CA 1.629 53.443 52.037 -0.372 0.000 0.628 190 A CB -0.584 18.200 19.000 -0.361 0.000 0.814 190 A HN 0.505 nan 8.150 nan 0.000 0.444 191 Q N -1.312 118.292 119.800 -0.326 0.000 2.230 191 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 191 Q C 1.974 177.825 176.000 -0.249 0.000 0.963 191 Q CA 1.089 56.709 55.803 -0.305 0.000 0.866 191 Q CB -0.176 28.368 28.738 -0.324 0.000 0.931 191 Q HN 0.528 nan 8.270 nan 0.000 0.452 192 M N -0.057 119.423 119.600 -0.199 0.000 2.254 192 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 192 M C 2.026 178.116 176.300 -0.350 0.000 1.066 192 M CA 1.187 56.385 55.300 -0.170 0.000 1.123 192 M CB -0.439 32.206 32.600 0.076 0.000 1.388 192 M HN 0.258 nan 8.290 nan 0.000 0.425 193 I N -0.160 120.228 120.570 -0.303 0.000 2.202 193 I HA -0.297 3.872 4.170 -0.000 0.000 0.242 193 I C 2.577 178.514 176.117 -0.301 0.000 1.091 193 I CA 1.165 62.250 61.300 -0.358 0.000 1.368 193 I CB -0.435 37.181 38.000 -0.640 0.000 1.058 193 I HN 0.258 nan 8.210 nan 0.000 0.410 194 Q N 1.311 120.932 119.800 -0.299 0.000 2.119 194 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 194 Q C 2.059 177.970 176.000 -0.149 0.000 0.972 194 Q CA 1.614 57.287 55.803 -0.216 0.000 0.847 194 Q CB -0.483 28.108 28.738 -0.244 0.000 0.903 194 Q HN 0.457 nan 8.270 nan 0.000 0.433 195 L N 0.591 121.703 121.223 -0.185 0.000 2.042 195 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 195 L C 2.292 179.086 176.870 -0.127 0.000 1.076 195 L CA 2.406 57.177 54.840 -0.115 0.000 0.749 195 L CB -0.515 41.491 42.059 -0.090 0.000 0.893 195 L HN 0.449 nan 8.230 nan 0.000 0.432 196 E N -0.641 119.356 120.200 -0.338 0.000 2.077 196 E HA -0.257 4.092 4.350 -0.000 0.000 0.193 196 E C 2.291 178.892 176.600 0.002 0.000 0.989 196 E CA 1.144 57.407 56.400 -0.229 0.000 0.800 196 E CB -0.061 29.440 29.700 -0.331 0.000 0.746 196 E HN 0.496 nan 8.360 nan 0.000 0.452 197 R N -0.322 120.188 120.500 0.016 0.000 2.096 197 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 197 R C 2.533 178.914 176.300 0.134 0.000 1.127 197 R CA 1.100 57.286 56.100 0.144 0.000 0.968 197 R CB -0.431 29.980 30.300 0.184 0.000 0.861 197 R HN 0.252 nan 8.270 nan 0.000 0.440 198 G N 0.592 109.444 108.800 0.087 0.000 2.408 198 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 198 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 198 G C 1.197 176.158 174.900 0.101 0.000 1.150 198 G CA 0.187 45.342 45.100 0.093 0.000 0.776 198 G HN 0.244 nan 8.290 nan 0.000 0.542 199 F N 1.257 121.178 119.950 -0.049 0.000 2.113 199 F HA 0.091 4.618 4.527 -0.000 0.000 0.297 199 F C 2.400 178.134 175.800 -0.110 0.000 1.103 199 F CA 0.985 58.951 58.000 -0.057 0.000 1.248 199 F CB -0.296 38.677 39.000 -0.044 0.000 0.999 199 F HN 0.035 nan 8.300 nan 0.000 0.475 200 L N 0.030 121.104 121.223 -0.249 0.000 2.079 200 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 200 L C 2.740 179.316 176.870 -0.490 0.000 1.081 200 L CA 1.203 55.691 54.840 -0.587 0.000 0.752 200 L CB -1.146 40.271 42.059 -1.070 0.000 0.896 200 L HN 0.256 nan 8.230 nan 0.000 0.433 201 A N -0.311 122.402 122.820 -0.178 0.000 2.019 201 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 201 A C 2.301 179.869 177.584 -0.026 0.000 1.164 201 A CA 1.425 53.520 52.037 0.098 0.000 0.644 201 A CB -0.250 18.880 19.000 0.217 0.000 0.805 201 A HN 0.339 nan 8.150 nan 0.000 0.449 202 K N -0.433 119.887 120.400 -0.132 0.000 2.186 202 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 202 K C 1.463 177.941 176.600 -0.203 0.000 1.052 202 K CA 1.199 57.400 56.287 -0.143 0.000 0.965 202 K CB -0.022 32.396 32.500 -0.137 0.000 0.746 202 K HN 0.658 nan 8.250 nan 0.000 0.457 203 I N -1.891 118.477 120.570 -0.337 0.000 4.018 203 I HA 0.126 4.296 4.170 -0.000 0.000 0.337 203 I C -0.150 175.861 176.117 -0.177 0.000 1.327 203 I CA 0.213 61.343 61.300 -0.283 0.000 1.100 203 I CB 0.093 37.844 38.000 -0.414 0.000 1.025 203 I HN -0.341 nan 8.210 nan 0.000 0.396 204 V N 4.203 124.030 119.914 -0.145 0.000 2.380 204 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 204 V C -2.392 173.725 176.094 0.038 0.000 1.015 204 V CA -1.340 60.932 62.300 -0.047 0.000 0.834 204 V CB 1.295 33.083 31.823 -0.059 0.000 1.009 204 V HN 0.056 nan 8.190 nan 0.000 0.428 205 P HA 0.216 nan 4.420 nan 0.000 0.261 205 P C 1.067 178.411 177.300 0.073 0.000 1.183 205 P CA 1.486 64.610 63.100 0.041 0.000 0.761 205 P CB 0.554 32.267 31.700 0.023 0.000 0.785 206 G N 2.673 111.515 108.800 0.071 0.000 2.217 206 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.246 206 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.246 206 G C 0.047 174.993 174.900 0.076 0.000 0.990 206 G CA -0.586 44.549 45.100 0.059 0.000 0.627 206 G HN 0.515 nan 8.290 nan 0.000 0.522 207 F N 2.695 122.638 119.950 -0.013 0.000 2.506 207 F HA 0.499 5.026 4.527 -0.000 0.000 0.371 207 F C 0.316 176.106 175.800 -0.017 0.000 1.078 207 F CA -0.460 57.532 58.000 -0.012 0.000 1.195 207 F CB 0.825 39.817 39.000 -0.012 0.000 1.099 207 F HN 0.028 nan 8.300 nan 0.000 0.548 208 D N 5.420 125.631 120.400 -0.315 0.000 2.359 208 D HA 0.048 4.688 4.640 -0.000 0.000 0.230 208 D C 0.754 176.978 176.300 -0.127 0.000 1.118 208 D CA -0.196 53.705 54.000 -0.164 0.000 0.844 208 D CB 0.960 41.646 40.800 -0.190 0.000 1.059 208 D HN 0.775 nan 8.370 nan 0.000 0.493 209 E N 1.554 121.787 120.200 0.055 0.000 2.482 209 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 209 E C 0.642 177.250 176.600 0.012 0.000 1.047 209 E CA -0.252 56.205 56.400 0.095 0.000 0.869 209 E CB 0.151 29.917 29.700 0.110 0.000 0.836 209 E HN 0.165 nan 8.360 nan 0.000 0.520 210 S N 0.993 116.678 115.700 -0.025 0.000 2.558 210 S HA -0.044 4.426 4.470 -0.000 0.000 0.291 210 S C 1.174 175.755 174.600 -0.031 0.000 1.306 210 S CA 0.421 58.602 58.200 -0.031 0.000 1.056 210 S CB 0.904 64.079 63.200 -0.042 0.000 0.836 210 S HN 0.424 nan 8.310 nan 0.000 0.504 211 T N 2.489 117.037 114.554 -0.010 0.000 3.129 211 T HA 0.256 4.606 4.350 -0.000 0.000 0.251 211 T C 1.811 176.531 174.700 0.035 0.000 1.117 211 T CA 0.426 62.547 62.100 0.034 0.000 1.034 211 T CB -0.317 68.596 68.868 0.075 0.000 0.968 211 T HN 0.709 nan 8.240 nan 0.000 0.526 212 A N 1.722 124.535 122.820 -0.012 0.000 1.884 212 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 212 A C 2.495 180.044 177.584 -0.059 0.000 1.197 212 A CA 1.995 54.011 52.037 -0.035 0.000 0.637 212 A CB -1.271 17.703 19.000 -0.044 0.000 0.827 212 A HN 0.414 nan 8.150 nan 0.000 0.450 213 V N 0.460 120.329 119.914 -0.075 0.000 2.237 213 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 213 V C -0.048 175.989 176.094 -0.095 0.000 1.046 213 V CA 2.541 64.780 62.300 -0.102 0.000 1.007 213 V CB -1.579 30.160 31.823 -0.140 0.000 0.638 213 V HN 0.400 nan 8.190 nan 0.000 0.445 214 P HA -0.178 nan 4.420 nan 0.000 0.216 214 P C 1.633 178.895 177.300 -0.064 0.000 1.150 214 P CA 1.493 64.593 63.100 -0.001 0.000 0.837 214 P CB -0.011 31.752 31.700 0.106 0.000 0.786 215 K N -0.319 119.986 120.400 -0.158 0.000 2.097 215 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 215 K C 1.981 178.415 176.600 -0.277 0.000 1.050 215 K CA 1.234 57.191 56.287 -0.549 0.000 0.938 215 K CB -0.503 31.782 32.500 -0.358 0.000 0.718 215 K HN -0.039 nan 8.250 nan 0.000 0.442 216 A N 0.915 123.649 122.820 -0.144 0.000 1.930 216 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 216 A C 1.945 179.494 177.584 -0.059 0.000 1.175 216 A CA 1.692 53.673 52.037 -0.094 0.000 0.627 216 A CB -0.477 18.476 19.000 -0.078 0.000 0.815 216 A HN 0.420 nan 8.150 nan 0.000 0.443 217 E N -0.403 119.773 120.200 -0.040 0.000 2.051 217 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 217 E C 1.848 178.545 176.600 0.160 0.000 0.991 217 E CA 1.525 57.952 56.400 0.044 0.000 0.799 217 E CB -0.480 29.226 29.700 0.011 0.000 0.748 217 E HN 0.723 nan 8.360 nan 0.000 0.449 218 W N 1.045 122.276 121.300 -0.115 0.000 2.354 218 W HA -0.207 4.453 4.660 -0.000 0.000 0.315 218 W C 1.877 178.337 176.519 -0.098 0.000 1.206 218 W CA 2.722 59.992 57.345 -0.125 0.000 1.290 218 W CB -0.623 28.594 29.460 -0.404 0.000 1.152 218 W HN 0.293 nan 8.180 nan 0.000 0.489 219 T N -1.435 113.029 114.554 -0.150 0.000 2.942 219 T HA -0.093 4.256 4.350 -0.000 0.000 0.265 219 T C 0.925 175.524 174.700 -0.169 0.000 1.062 219 T CA 1.522 63.489 62.100 -0.222 0.000 1.139 219 T CB -0.445 68.354 68.868 -0.115 0.000 0.883 219 T HN 0.123 nan 8.240 nan 0.000 0.468 220 N N 0.378 119.017 118.700 -0.102 0.000 2.143 220 N HA 0.344 5.084 4.740 -0.000 0.000 0.222 220 N C 0.801 176.290 175.510 -0.036 0.000 1.264 220 N CA 0.038 53.045 53.050 -0.071 0.000 0.897 220 N CB 0.780 39.233 38.487 -0.056 0.000 1.092 220 N HN 0.506 nan 8.380 nan 0.000 0.516 221 G N 0.047 108.847 108.800 -0.001 0.000 2.588 221 G HA2 0.113 4.073 3.960 -0.000 0.000 0.278 221 G HA3 0.113 4.073 3.960 -0.000 0.000 0.278 221 G C 0.522 175.446 174.900 0.040 0.000 1.307 221 G CA -0.098 45.032 45.100 0.050 0.000 1.016 221 G HN -0.027 nan 8.290 nan 0.000 0.503 222 E N -1.120 119.113 120.200 0.055 0.000 2.290 222 E HA 0.006 4.356 4.350 -0.000 0.000 0.199 222 E C 2.875 179.497 176.600 0.035 0.000 0.912 222 E CA 0.124 56.540 56.400 0.028 0.000 0.924 222 E CB -0.303 29.403 29.700 0.011 0.000 0.901 222 E HN 0.187 nan 8.360 nan 0.000 0.487 223 V N 0.789 120.719 119.914 0.027 0.000 2.324 223 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 223 V C 1.518 177.611 176.094 -0.003 0.000 1.060 223 V CA 1.784 64.032 62.300 -0.086 0.000 1.042 223 V CB -0.516 31.160 31.823 -0.245 0.000 0.650 223 V HN 0.293 nan 8.190 nan 0.000 0.450 224 Y N -1.111 119.345 120.300 0.261 0.000 2.555 224 Y HA 0.192 4.742 4.550 -0.000 0.000 0.259 224 Y C 2.008 177.873 175.900 -0.057 0.000 1.179 224 Y CA -0.037 58.222 58.100 0.265 0.000 1.230 224 Y CB 0.108 38.844 38.460 0.460 0.000 1.146 224 Y HN 0.125 nan 8.280 nan 0.000 0.526 225 K N 0.307 120.734 120.400 0.045 0.000 2.001 225 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 225 K C 2.008 178.536 176.600 -0.119 0.000 1.050 225 K CA 2.041 58.274 56.287 -0.091 0.000 0.934 225 K CB -0.150 32.318 32.500 -0.055 0.000 0.718 225 K HN 0.124 nan 8.250 nan 0.000 0.443 226 S N 0.230 115.898 115.700 -0.054 0.000 2.423 226 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 226 S C 1.866 176.405 174.600 -0.101 0.000 1.014 226 S CA 0.935 59.096 58.200 -0.065 0.000 0.965 226 S CB -0.156 63.028 63.200 -0.027 0.000 0.785 226 S HN 0.515 nan 8.310 nan 0.000 0.495 227 A N 1.993 124.749 122.820 -0.107 0.000 1.877 227 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 227 A C 2.068 179.609 177.584 -0.072 0.000 1.186 227 A CA 1.657 53.610 52.037 -0.140 0.000 0.620 227 A CB -0.550 18.450 19.000 -0.001 0.000 0.822 227 A HN 0.462 nan 8.150 nan 0.000 0.443 228 R N -0.273 120.016 120.500 -0.351 0.000 2.081 228 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 228 R C 1.969 178.139 176.300 -0.216 0.000 1.131 228 R CA 1.483 57.242 56.100 -0.568 0.000 0.960 228 R CB -0.428 29.131 30.300 -1.234 0.000 0.856 228 R HN 0.511 nan 8.270 nan 0.000 0.436 229 L N 0.351 121.458 121.223 -0.192 0.000 2.079 229 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 229 L C 2.725 179.556 176.870 -0.064 0.000 1.081 229 L CA 1.337 56.111 54.840 -0.110 0.000 0.752 229 L CB -0.586 41.418 42.059 -0.092 0.000 0.896 229 L HN 0.353 nan 8.230 nan 0.000 0.433 230 A N -0.352 122.409 122.820 -0.099 0.000 1.898 230 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 230 A C 2.326 179.760 177.584 -0.250 0.000 1.181 230 A CA 1.602 53.562 52.037 -0.127 0.000 0.620 230 A CB -0.746 18.077 19.000 -0.294 0.000 0.819 230 A HN 0.181 nan 8.150 nan 0.000 0.442 231 V N 0.205 119.969 119.914 -0.250 0.000 2.343 231 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 231 V C 2.374 178.499 176.094 0.052 0.000 1.051 231 V CA 2.260 64.489 62.300 -0.119 0.000 1.036 231 V CB -0.873 31.054 31.823 0.174 0.000 0.654 231 V HN 0.634 nan 8.190 nan 0.000 0.451 232 E N 0.235 120.473 120.200 0.063 0.000 2.110 232 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 232 E C 2.296 178.883 176.600 -0.023 0.000 0.988 232 E CA 1.242 57.653 56.400 0.018 0.000 0.804 232 E CB -0.423 29.253 29.700 -0.039 0.000 0.745 232 E HN 0.662 nan 8.360 nan 0.000 0.458 233 G N 1.098 109.917 108.800 0.032 0.000 2.404 233 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 233 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 233 G C 1.571 176.526 174.900 0.091 0.000 1.189 233 G CA 0.263 45.453 45.100 0.149 0.000 0.789 233 G HN 0.068 nan 8.290 nan 0.000 0.533 234 L N -0.882 120.227 121.223 -0.190 0.000 2.043 234 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 234 L C 2.638 179.384 176.870 -0.206 0.000 1.075 234 L CA 1.437 55.958 54.840 -0.531 0.000 0.752 234 L CB -0.325 41.295 42.059 -0.733 0.000 0.891 234 L HN 0.473 nan 8.230 nan 0.000 0.432 235 W N 0.527 121.655 121.300 -0.287 0.000 2.444 235 W HA -0.114 4.546 4.660 -0.000 0.000 0.308 235 W C 2.283 178.659 176.519 -0.238 0.000 1.183 235 W CA 1.143 58.336 57.345 -0.253 0.000 1.340 235 W CB -0.280 29.060 29.460 -0.199 0.000 1.138 235 W HN 0.078 nan 8.180 nan 0.000 0.510 236 Q N -0.130 119.535 119.800 -0.226 0.000 2.352 236 Q HA 0.060 4.399 4.340 -0.000 0.000 0.212 236 Q C 1.440 177.302 176.000 -0.230 0.000 0.888 236 Q CA 0.702 56.269 55.803 -0.392 0.000 0.934 236 Q CB 0.378 28.759 28.738 -0.595 0.000 1.093 236 Q HN 0.521 nan 8.270 nan 0.000 0.523 237 E N 0.172 120.334 120.200 -0.062 0.000 2.476 237 E HA 0.104 4.454 4.350 -0.000 0.000 0.199 237 E C -0.215 176.497 176.600 0.188 0.000 1.021 237 E CA -0.038 56.423 56.400 0.102 0.000 0.907 237 E CB 1.155 30.932 29.700 0.128 0.000 0.974 237 E HN -0.085 nan 8.360 nan 0.000 0.489 238 V N 1.655 121.597 119.914 0.047 0.000 2.350 238 V HA 0.133 4.253 4.120 -0.000 0.000 0.276 238 V C -0.192 175.884 176.094 -0.030 0.000 1.028 238 V CA -0.109 62.227 62.300 0.061 0.000 0.860 238 V CB 0.643 32.425 31.823 -0.069 0.000 0.990 238 V HN 0.154 nan 8.190 nan 0.000 0.453 239 F N 1.300 121.250 119.950 0.001 0.000 2.653 239 F HA 0.301 4.828 4.527 -0.000 0.000 0.304 239 F C 0.920 176.745 175.800 0.041 0.000 1.092 239 F CA -0.319 57.694 58.000 0.022 0.000 1.279 239 F CB 0.532 39.546 39.000 0.023 0.000 1.044 239 F HN 0.435 nan 8.300 nan 0.000 0.564 240 D N 0.554 121.032 120.400 0.130 0.000 2.392 240 D HA -0.006 4.634 4.640 -0.000 0.000 0.228 240 D C 1.210 177.486 176.300 -0.041 0.000 1.074 240 D CA -0.596 53.432 54.000 0.047 0.000 0.838 240 D CB 0.599 41.381 40.800 -0.031 0.000 1.067 240 D HN 0.282 nan 8.370 nan 0.000 0.511 241 W N 4.408 125.695 121.300 -0.022 0.000 2.350 241 W HA -0.157 4.502 4.660 -0.000 0.000 0.289 241 W C 0.545 177.065 176.519 0.003 0.000 1.215 241 W CA 0.221 57.540 57.345 -0.043 0.000 1.236 241 W CB -0.824 28.612 29.460 -0.040 0.000 1.130 241 W HN 0.286 nan 8.180 nan 0.000 0.541 242 N N 1.216 119.575 118.700 -0.570 0.000 2.250 242 N HA -0.161 4.579 4.740 -0.000 0.000 0.181 242 N C 1.777 177.090 175.510 -0.329 0.000 1.017 242 N CA 1.585 54.464 53.050 -0.285 0.000 0.866 242 N CB -0.543 37.827 38.487 -0.195 0.000 0.985 242 N HN 0.409 nan 8.380 nan 0.000 0.429 243 E N 0.809 120.504 120.200 -0.843 0.000 2.085 243 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 243 E C 1.874 178.068 176.600 -0.678 0.000 0.994 243 E CA 1.054 56.552 56.400 -1.504 0.000 0.801 243 E CB 0.017 28.785 29.700 -1.553 0.000 0.743 243 E HN 0.110 nan 8.360 nan 0.000 0.453 244 S N -0.210 115.227 115.700 -0.439 0.000 2.343 244 S HA -0.176 4.294 4.470 -0.000 0.000 0.219 244 S C 2.091 176.505 174.600 -0.310 0.000 1.033 244 S CA 1.567 59.546 58.200 -0.369 0.000 1.014 244 S CB -0.419 62.629 63.200 -0.254 0.000 0.915 244 S HN 0.443 nan 8.310 nan 0.000 0.435 245 A N 0.424 123.182 122.820 -0.103 0.000 1.902 245 A HA -0.006 4.313 4.320 -0.000 0.000 0.217 245 A C 2.056 179.649 177.584 0.015 0.000 1.181 245 A CA 1.716 53.825 52.037 0.121 0.000 0.623 245 A CB -1.100 18.235 19.000 0.560 0.000 0.818 245 A HN 0.706 nan 8.150 nan 0.000 0.443 246 F N 1.240 120.969 119.950 -0.367 0.000 2.113 246 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 246 F C 2.524 178.161 175.800 -0.271 0.000 1.103 246 F CA 2.034 59.700 58.000 -0.556 0.000 1.248 246 F CB -0.288 38.341 39.000 -0.619 0.000 0.999 246 F HN 0.190 nan 8.300 nan 0.000 0.475 247 S N -0.168 115.409 115.700 -0.204 0.000 2.383 247 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 247 S C 2.151 176.504 174.600 -0.413 0.000 1.026 247 S CA 1.123 59.125 58.200 -0.330 0.000 0.981 247 S CB -0.494 62.301 63.200 -0.676 0.000 0.818 247 S HN 0.255 nan 8.310 nan 0.000 0.472 248 V N 1.852 121.496 119.914 -0.450 0.000 2.244 248 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 248 V C 2.213 178.091 176.094 -0.359 0.000 1.042 248 V CA 1.647 63.696 62.300 -0.418 0.000 1.006 248 V CB -0.585 30.888 31.823 -0.583 0.000 0.641 248 V HN 0.554 nan 8.190 nan 0.000 0.446 249 H N -0.430 118.525 119.070 -0.192 0.000 2.448 249 H HA 0.221 4.777 4.556 -0.000 0.000 0.292 249 H C 1.951 177.069 175.328 -0.350 0.000 1.035 249 H CA 1.359 57.279 56.048 -0.212 0.000 1.349 249 H CB 0.050 29.629 29.762 -0.304 0.000 1.425 249 H HN 0.465 nan 8.280 nan 0.000 0.539 250 A N 0.443 123.006 122.820 -0.427 0.000 2.387 250 A HA 0.360 4.680 4.320 -0.000 0.000 0.234 250 A C 1.463 178.825 177.584 -0.370 0.000 1.253 250 A CA 0.070 51.734 52.037 -0.622 0.000 0.894 250 A CB 0.387 18.936 19.000 -0.752 0.000 0.963 250 A HN 0.140 nan 8.150 nan 0.000 0.508 251 V N -2.686 117.062 119.914 -0.276 0.000 4.763 251 V HA 0.029 4.149 4.120 -0.000 0.000 0.146 251 V C 1.643 177.638 176.094 -0.165 0.000 1.198 251 V CA 0.593 62.808 62.300 -0.142 0.000 1.220 251 V CB -1.177 30.642 31.823 -0.007 0.000 1.571 251 V HN 0.442 nan 8.190 nan 0.000 0.595 252 Y N 1.585 121.780 120.300 -0.175 0.000 2.089 252 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 252 Y C 2.368 178.279 175.900 0.018 0.000 1.139 252 Y CA 2.721 60.772 58.100 -0.082 0.000 1.123 252 Y CB -0.070 38.327 38.460 -0.105 0.000 0.980 252 Y HN 0.458 nan 8.280 nan 0.000 0.493 253 D N -0.256 120.117 120.400 -0.045 0.000 2.178 253 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 253 D C 2.051 178.368 176.300 0.029 0.000 0.974 253 D CA 1.140 55.140 54.000 0.001 0.000 0.841 253 D CB -0.265 40.652 40.800 0.196 0.000 0.953 253 D HN 0.450 nan 8.370 nan 0.000 0.478 254 A N -0.531 122.303 122.820 0.023 0.000 2.015 254 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 254 A C 2.110 179.655 177.584 -0.065 0.000 1.163 254 A CA 0.822 52.899 52.037 0.066 0.000 0.646 254 A CB -0.244 18.655 19.000 -0.169 0.000 0.806 254 A HN 0.315 nan 8.150 nan 0.000 0.448 255 L N -3.362 117.733 121.223 -0.214 0.000 2.416 255 L HA 0.182 4.522 4.340 -0.000 0.000 0.188 255 L C 2.279 179.085 176.870 -0.108 0.000 1.145 255 L CA 0.632 55.343 54.840 -0.216 0.000 0.826 255 L CB -0.660 41.150 42.059 -0.414 0.000 1.064 255 L HN 0.367 nan 8.230 nan 0.000 0.490 256 F N 1.255 121.007 119.950 -0.330 0.000 2.084 256 F HA -0.067 4.459 4.527 -0.000 0.000 0.296 256 F C 2.190 177.882 175.800 -0.180 0.000 1.111 256 F CA 1.712 59.532 58.000 -0.299 0.000 1.224 256 F CB -0.719 37.937 39.000 -0.573 0.000 0.991 256 F HN 0.006 nan 8.300 nan 0.000 0.471 257 G N -0.251 108.436 108.800 -0.188 0.000 2.446 257 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 257 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 257 G C 1.518 176.312 174.900 -0.177 0.000 1.168 257 G CA 0.787 45.857 45.100 -0.051 0.000 0.771 257 G HN 0.352 nan 8.290 nan 0.000 0.551 258 Q N -0.585 119.067 119.800 -0.246 0.000 2.124 258 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 258 Q C 2.218 178.114 176.000 -0.173 0.000 0.977 258 Q CA 0.746 56.376 55.803 -0.288 0.000 0.850 258 Q CB -0.396 28.165 28.738 -0.295 0.000 0.901 258 Q HN 0.566 nan 8.270 nan 0.000 0.429 259 F N 0.738 120.529 119.950 -0.265 0.000 2.084 259 F HA -0.195 4.332 4.527 -0.000 0.000 0.296 259 F C 2.197 177.842 175.800 -0.259 0.000 1.111 259 F CA 0.992 58.867 58.000 -0.209 0.000 1.224 259 F CB -0.288 38.587 39.000 -0.208 0.000 0.991 259 F HN -0.201 nan 8.300 nan 0.000 0.471 260 V N 1.084 120.696 119.914 -0.504 0.000 2.255 260 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 260 V C 2.536 178.508 176.094 -0.203 0.000 1.051 260 V CA 2.416 64.344 62.300 -0.620 0.000 1.018 260 V CB -0.743 30.416 31.823 -1.107 0.000 0.641 260 V HN 0.272 nan 8.190 nan 0.000 0.445 261 R N -0.594 119.766 120.500 -0.234 0.000 2.070 261 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 261 R C 2.576 178.848 176.300 -0.047 0.000 1.137 261 R CA 1.802 57.884 56.100 -0.030 0.000 0.945 261 R CB -0.324 29.997 30.300 0.036 0.000 0.845 261 R HN 0.391 nan 8.270 nan 0.000 0.430 262 R N 0.346 120.769 120.500 -0.128 0.000 2.090 262 R HA -0.028 4.311 4.340 -0.000 0.000 0.219 262 R C 1.454 177.650 176.300 -0.173 0.000 1.100 262 R CA 0.839 56.862 56.100 -0.127 0.000 0.991 262 R CB 0.366 30.595 30.300 -0.119 0.000 0.893 262 R HN 0.075 nan 8.270 nan 0.000 0.443 263 E N -0.713 119.300 120.200 -0.312 0.000 2.442 263 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 263 E C 0.832 177.197 176.600 -0.391 0.000 1.030 263 E CA 0.428 56.579 56.400 -0.414 0.000 0.869 263 E CB 0.270 29.575 29.700 -0.658 0.000 0.857 263 E HN 0.273 nan 8.360 nan 0.000 0.505 264 F N -0.798 118.884 119.950 -0.445 0.000 2.515 264 F HA 0.131 4.658 4.527 -0.000 0.000 0.267 264 F C 1.686 177.326 175.800 -0.267 0.000 0.923 264 F CA 0.193 57.996 58.000 -0.328 0.000 1.107 264 F CB -0.297 38.502 39.000 -0.335 0.000 1.175 264 F HN -0.191 nan 8.300 nan 0.000 0.742 265 F N 0.960 121.034 119.950 0.207 0.000 2.113 265 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 265 F C 2.565 178.316 175.800 -0.083 0.000 1.103 265 F CA 1.637 59.704 58.000 0.112 0.000 1.248 265 F CB -0.751 38.194 39.000 -0.093 0.000 0.999 265 F HN 0.100 nan 8.300 nan 0.000 0.475 266 Q N 0.634 120.446 119.800 0.021 0.000 2.119 266 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 266 Q C 2.241 178.181 176.000 -0.099 0.000 0.972 266 Q CA 1.444 57.215 55.803 -0.053 0.000 0.847 266 Q CB -0.172 28.526 28.738 -0.068 0.000 0.903 266 Q HN 0.261 nan 8.270 nan 0.000 0.433 267 R N -0.870 119.544 120.500 -0.143 0.000 2.093 267 R HA 0.028 4.367 4.340 -0.000 0.000 0.224 267 R C 1.725 177.874 176.300 -0.251 0.000 1.101 267 R CA 1.136 57.127 56.100 -0.182 0.000 0.979 267 R CB 0.046 30.234 30.300 -0.187 0.000 0.877 267 R HN 0.337 nan 8.270 nan 0.000 0.441 268 L N -0.602 120.414 121.223 -0.345 0.000 2.408 268 L HA 0.221 4.560 4.340 -0.000 0.000 0.215 268 L C 2.478 178.990 176.870 -0.596 0.000 1.081 268 L CA 0.451 55.007 54.840 -0.473 0.000 0.840 268 L CB -0.248 41.437 42.059 -0.624 0.000 1.002 268 L HN 0.190 nan 8.230 nan 0.000 0.468 269 A N 1.402 123.941 122.820 -0.468 0.000 1.917 269 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 269 A C -0.129 177.254 177.584 -0.335 0.000 1.182 269 A CA 1.831 53.601 52.037 -0.444 0.000 0.633 269 A CB -1.733 17.335 19.000 0.114 0.000 0.819 269 A HN 0.250 nan 8.150 nan 0.000 0.448 270 P HA -0.153 nan 4.420 nan 0.000 0.216 270 P C 1.228 178.377 177.300 -0.252 0.000 1.150 270 P CA 1.245 64.242 63.100 -0.172 0.000 0.837 270 P CB -0.141 31.473 31.700 -0.144 0.000 0.786 271 R N -1.944 118.316 120.500 -0.400 0.000 2.285 271 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 271 R C 0.746 176.586 176.300 -0.767 0.000 1.068 271 R CA 0.829 56.585 56.100 -0.573 0.000 1.004 271 R CB -0.496 29.371 30.300 -0.721 0.000 0.873 271 R HN 0.290 nan 8.270 nan 0.000 0.467 272 F N -0.573 119.108 119.950 -0.448 0.000 2.708 272 F HA 0.305 4.832 4.527 -0.000 0.000 0.300 272 F C 1.199 176.902 175.800 -0.161 0.000 1.118 272 F CA -0.089 57.704 58.000 -0.344 0.000 1.307 272 F CB 1.144 39.792 39.000 -0.586 0.000 0.986 272 F HN 0.061 nan 8.300 nan 0.000 0.522 273 G N 1.173 109.958 108.800 -0.026 0.000 2.198 273 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 273 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 273 G C -0.360 174.617 174.900 0.129 0.000 1.025 273 G CA 0.319 45.447 45.100 0.048 0.000 0.769 273 G HN 0.375 nan 8.290 nan 0.000 0.507 274 D N -0.115 120.349 120.400 0.107 0.000 2.473 274 D HA 0.375 5.015 4.640 -0.000 0.000 0.226 274 D C 1.047 177.455 176.300 0.180 0.000 1.089 274 D CA -0.825 53.303 54.000 0.213 0.000 0.883 274 D CB 0.050 41.038 40.800 0.313 0.000 1.029 274 D HN 0.036 nan 8.370 nan 0.000 0.517 275 N N 3.050 121.893 118.700 0.239 0.000 2.299 275 N HA -0.015 4.725 4.740 -0.000 0.000 0.187 275 N C 1.399 177.054 175.510 0.242 0.000 1.099 275 N CA -0.072 53.112 53.050 0.224 0.000 0.867 275 N CB 0.517 39.172 38.487 0.282 0.000 0.974 275 N HN 0.391 nan 8.380 nan 0.000 0.477 276 L N 1.038 122.394 121.223 0.223 0.000 2.023 276 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 276 L C 1.939 178.988 176.870 0.298 0.000 1.073 276 L CA 1.808 56.734 54.840 0.142 0.000 0.745 276 L CB -1.049 41.017 42.059 0.010 0.000 0.900 276 L HN -0.026 nan 8.230 nan 0.000 0.435 277 T N 0.397 115.104 114.554 0.254 0.000 2.746 277 T HA -0.065 4.284 4.350 -0.000 0.000 0.267 277 T C -0.600 174.164 174.700 0.108 0.000 1.039 277 T CA 1.677 63.881 62.100 0.174 0.000 1.142 277 T CB -1.104 67.738 68.868 -0.043 0.000 0.866 277 T HN 0.290 nan 8.240 nan 0.000 0.444 278 P HA -0.021 nan 4.420 nan 0.000 0.220 278 P C 1.162 178.425 177.300 -0.062 0.000 1.148 278 P CA 0.591 63.685 63.100 -0.010 0.000 0.803 278 P CB -0.158 31.540 31.700 -0.002 0.000 0.782 279 F N -0.819 118.994 119.950 -0.228 0.000 2.134 279 F HA -0.169 4.357 4.527 -0.000 0.000 0.299 279 F C 1.748 177.247 175.800 -0.502 0.000 1.097 279 F CA 1.617 59.294 58.000 -0.537 0.000 1.264 279 F CB -0.591 37.786 39.000 -1.039 0.000 1.001 279 F HN -0.190 nan 8.300 nan 0.000 0.479 280 F N -0.002 119.963 119.950 0.025 0.000 2.234 280 F HA -0.013 4.514 4.527 -0.000 0.000 0.296 280 F C 2.231 177.998 175.800 -0.055 0.000 1.089 280 F CA 0.844 58.852 58.000 0.013 0.000 1.343 280 F CB -0.555 38.563 39.000 0.197 0.000 1.040 280 F HN -0.118 nan 8.300 nan 0.000 0.498 281 I N 0.140 120.778 120.570 0.112 0.000 2.493 281 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 281 I C 1.886 177.959 176.117 -0.074 0.000 1.160 281 I CA 0.774 62.100 61.300 0.045 0.000 1.445 281 I CB -0.452 37.515 38.000 -0.056 0.000 1.086 281 I HN 0.174 nan 8.210 nan 0.000 0.433 282 N N 0.807 119.394 118.700 -0.188 0.000 2.120 282 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 282 N C 1.840 177.175 175.510 -0.292 0.000 1.024 282 N CA 1.299 54.203 53.050 -0.243 0.000 0.852 282 N CB -0.217 38.055 38.487 -0.358 0.000 1.003 282 N HN 0.489 nan 8.380 nan 0.000 0.424 283 Q N 0.357 119.915 119.800 -0.403 0.000 2.050 283 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 283 Q C 2.127 177.648 176.000 -0.797 0.000 0.980 283 Q CA 1.512 56.943 55.803 -0.621 0.000 0.840 283 Q CB -0.155 28.246 28.738 -0.563 0.000 0.898 283 Q HN 0.375 nan 8.270 nan 0.000 0.424 284 A N 0.789 123.387 122.820 -0.371 0.000 1.940 284 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 284 A C 2.038 179.645 177.584 0.039 0.000 1.176 284 A CA 1.288 53.254 52.037 -0.119 0.000 0.631 284 A CB -0.324 18.755 19.000 0.131 0.000 0.814 284 A HN 0.241 nan 8.150 nan 0.000 0.446 285 Q N -0.686 119.121 119.800 0.013 0.000 2.123 285 Q HA -0.076 4.264 4.340 -0.000 0.000 0.199 285 Q C 2.171 178.268 176.000 0.161 0.000 0.966 285 Q CA 1.801 57.670 55.803 0.110 0.000 0.845 285 Q CB -1.057 27.702 28.738 0.035 0.000 0.907 285 Q HN 0.652 nan 8.270 nan 0.000 0.439 286 T N 0.800 115.377 114.554 0.039 0.000 2.708 286 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 286 T C 1.756 176.628 174.700 0.285 0.000 1.037 286 T CA 1.146 63.309 62.100 0.104 0.000 1.146 286 T CB -0.401 68.480 68.868 0.021 0.000 0.865 286 T HN 0.399 nan 8.240 nan 0.000 0.435 287 Y N -0.247 120.129 120.300 0.127 0.000 2.181 287 Y HA -0.136 4.413 4.550 -0.000 0.000 0.288 287 Y C 2.324 178.320 175.900 0.161 0.000 1.146 287 Y CA 0.591 58.777 58.100 0.143 0.000 1.164 287 Y CB -0.381 38.168 38.460 0.149 0.000 0.982 287 Y HN 0.163 nan 8.280 nan 0.000 0.515 288 F N 1.563 121.665 119.950 0.253 0.000 2.102 288 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 288 F C 2.352 178.241 175.800 0.147 0.000 1.105 288 F CA 1.524 59.635 58.000 0.184 0.000 1.239 288 F CB -0.323 38.777 39.000 0.167 0.000 0.991 288 F HN -0.037 nan 8.300 nan 0.000 0.474 289 Q N 0.394 120.331 119.800 0.228 0.000 2.224 289 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 289 Q C 2.491 178.509 176.000 0.030 0.000 0.970 289 Q CA 1.464 57.337 55.803 0.116 0.000 0.865 289 Q CB -0.369 28.485 28.738 0.193 0.000 0.922 289 Q HN 0.548 nan 8.270 nan 0.000 0.445 290 I N 0.229 120.846 120.570 0.079 0.000 2.233 290 I HA -0.214 3.955 4.170 -0.000 0.000 0.243 290 I C 2.234 178.376 176.117 0.043 0.000 1.093 290 I CA 0.934 62.288 61.300 0.090 0.000 1.380 290 I CB -0.334 37.757 38.000 0.151 0.000 1.067 290 I HN 0.051 nan 8.210 nan 0.000 0.413 291 A N 0.657 123.441 122.820 -0.060 0.000 1.933 291 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 291 A C 2.356 179.670 177.584 -0.450 0.000 1.175 291 A CA 1.822 53.666 52.037 -0.322 0.000 0.628 291 A CB -0.550 18.084 19.000 -0.610 0.000 0.814 291 A HN 0.343 nan 8.150 nan 0.000 0.444 292 K N -0.326 119.833 120.400 -0.401 0.000 2.074 292 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 292 K C 2.202 178.741 176.600 -0.100 0.000 1.048 292 K CA 1.943 58.062 56.287 -0.279 0.000 0.926 292 K CB -0.242 32.113 32.500 -0.242 0.000 0.713 292 K HN 0.665 nan 8.250 nan 0.000 0.444 293 Q N -0.771 119.016 119.800 -0.023 0.000 2.096 293 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 293 Q C 2.177 178.268 176.000 0.151 0.000 0.982 293 Q CA 1.551 57.397 55.803 0.071 0.000 0.850 293 Q CB -0.224 28.568 28.738 0.091 0.000 0.901 293 Q HN 0.548 nan 8.270 nan 0.000 0.422 294 G N 0.099 109.033 108.800 0.223 0.000 2.402 294 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 294 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 294 G C 1.519 176.672 174.900 0.423 0.000 1.162 294 G CA 0.682 46.086 45.100 0.506 0.000 0.777 294 G HN 0.196 nan 8.290 nan 0.000 0.539 295 V N 0.660 120.572 119.914 -0.004 0.000 2.332 295 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 295 V C 2.918 179.019 176.094 0.012 0.000 1.055 295 V CA 2.280 64.513 62.300 -0.113 0.000 1.038 295 V CB -0.597 31.013 31.823 -0.355 0.000 0.651 295 V HN 0.436 nan 8.190 nan 0.000 0.450 296 Q N -0.649 119.152 119.800 0.002 0.000 2.079 296 Q HA -0.226 4.113 4.340 -0.000 0.000 0.200 296 Q C 2.252 178.301 176.000 0.082 0.000 0.974 296 Q CA 1.733 57.539 55.803 0.005 0.000 0.840 296 Q CB -0.321 28.525 28.738 0.180 0.000 0.898 296 Q HN 0.696 nan 8.270 nan 0.000 0.430 297 D N 0.535 121.035 120.400 0.167 0.000 2.117 297 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 297 D C 1.960 178.376 176.300 0.194 0.000 0.987 297 D CA 0.869 55.000 54.000 0.218 0.000 0.829 297 D CB 0.211 41.183 40.800 0.286 0.000 0.961 297 D HN 0.125 nan 8.370 nan 0.000 0.460 298 L N 0.097 121.381 121.223 0.102 0.000 1.988 298 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 298 L C 2.139 178.815 176.870 -0.324 0.000 1.071 298 L CA 1.661 56.373 54.840 -0.213 0.000 0.744 298 L CB -1.203 40.477 42.059 -0.631 0.000 0.893 298 L HN 0.065 nan 8.230 nan 0.000 0.433 299 Y N -2.252 118.033 120.300 -0.025 0.000 2.395 299 Y HA -0.120 4.429 4.550 -0.000 0.000 0.293 299 Y C 1.860 177.782 175.900 0.037 0.000 1.123 299 Y CA 1.523 59.595 58.100 -0.047 0.000 1.227 299 Y CB -0.208 38.224 38.460 -0.047 0.000 1.012 299 Y HN 0.228 nan 8.280 nan 0.000 0.552 300 Y N -1.794 118.666 120.300 0.267 0.000 2.351 300 Y HA -0.038 4.511 4.550 -0.000 0.000 0.291 300 Y C 2.366 178.335 175.900 0.115 0.000 1.153 300 Y CA 0.202 58.412 58.100 0.183 0.000 1.193 300 Y CB -0.398 38.160 38.460 0.163 0.000 1.187 300 Y HN -0.030 nan 8.280 nan 0.000 0.524 301 N N 0.111 118.960 118.700 0.249 0.000 2.106 301 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 301 N C 1.448 177.018 175.510 0.100 0.000 1.029 301 N CA 1.625 54.766 53.050 0.152 0.000 0.848 301 N CB -0.081 38.483 38.487 0.129 0.000 1.007 301 N HN 0.287 nan 8.380 nan 0.000 0.423 302 C N -0.100 119.250 119.300 0.083 0.000 2.538 302 C HA 0.208 4.668 4.460 -0.000 0.000 0.281 302 C C 2.619 177.612 174.990 0.005 0.000 1.320 302 C CA -0.101 58.937 59.018 0.033 0.000 1.714 302 C CB -0.882 26.876 27.740 0.029 0.000 2.095 302 C HN 0.428 nan 8.230 nan 0.000 0.497 303 L N 0.647 121.880 121.223 0.016 0.000 2.200 303 L HA 0.195 4.535 4.340 -0.000 0.000 0.200 303 L C 2.785 179.711 176.870 0.092 0.000 1.072 303 L CA 1.456 56.306 54.840 0.017 0.000 0.787 303 L CB -1.264 40.804 42.059 0.014 0.000 0.957 303 L HN 0.412 nan 8.230 nan 0.000 0.459 304 G N -0.405 108.495 108.800 0.166 0.000 2.470 304 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 304 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 304 G C 0.681 175.660 174.900 0.131 0.000 1.121 304 G CA 0.748 45.959 45.100 0.184 0.000 0.766 304 G HN 0.287 nan 8.290 nan 0.000 0.553 305 D N 0.086 120.556 120.400 0.117 0.000 2.462 305 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 305 D C 0.068 176.404 176.300 0.059 0.000 1.173 305 D CA -0.397 53.651 54.000 0.081 0.000 0.831 305 D CB 0.233 41.081 40.800 0.080 0.000 1.001 305 D HN 0.218 nan 8.370 nan 0.000 0.499 306 D N 2.358 122.798 120.400 0.068 0.000 2.531 306 D HA -0.051 4.589 4.640 -0.000 0.000 0.239 306 D C -1.079 175.243 176.300 0.037 0.000 1.144 306 D CA -1.016 53.021 54.000 0.062 0.000 0.869 306 D CB 1.831 42.699 40.800 0.113 0.000 1.160 306 D HN -0.001 nan 8.370 nan 0.000 0.484 307 P HA -0.186 nan 4.420 nan 0.000 0.218 307 P C 0.846 178.095 177.300 -0.084 0.000 1.146 307 P CA 1.313 64.398 63.100 -0.025 0.000 0.813 307 P CB 0.501 32.188 31.700 -0.020 0.000 0.778 308 E N -1.387 118.730 120.200 -0.139 0.000 2.290 308 E HA 0.112 4.461 4.350 -0.000 0.000 0.199 308 E C 0.915 177.150 176.600 -0.608 0.000 0.912 308 E CA 0.283 56.436 56.400 -0.412 0.000 0.924 308 E CB -0.099 29.247 29.700 -0.591 0.000 0.901 308 E HN 0.125 nan 8.360 nan 0.000 0.487 309 F N 0.076 120.028 119.950 0.004 0.000 2.708 309 F HA 0.348 4.875 4.527 -0.000 0.000 0.300 309 F C 1.821 177.669 175.800 0.079 0.000 1.118 309 F CA -0.139 57.893 58.000 0.054 0.000 1.307 309 F CB 0.423 39.461 39.000 0.062 0.000 0.986 309 F HN -0.039 nan 8.300 nan 0.000 0.522 310 S N 0.981 116.761 115.700 0.133 0.000 2.359 310 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 310 S C 1.774 176.429 174.600 0.091 0.000 1.039 310 S CA 2.527 60.786 58.200 0.098 0.000 1.042 310 S CB -0.191 63.040 63.200 0.051 0.000 0.915 310 S HN 0.395 nan 8.310 nan 0.000 0.439 311 D N -0.621 119.828 120.400 0.082 0.000 2.097 311 D HA -0.088 4.551 4.640 -0.000 0.000 0.195 311 D C 1.638 177.992 176.300 0.091 0.000 0.989 311 D CA 1.502 55.543 54.000 0.069 0.000 0.827 311 D CB -0.469 40.366 40.800 0.058 0.000 0.966 311 D HN 0.607 nan 8.370 nan 0.000 0.456 312 Y N 1.739 122.066 120.300 0.046 0.000 2.114 312 Y HA -0.230 4.319 4.550 -0.000 0.000 0.284 312 Y C 1.811 177.698 175.900 -0.023 0.000 1.143 312 Y CA 1.554 59.681 58.100 0.045 0.000 1.135 312 Y CB -0.426 38.126 38.460 0.154 0.000 0.980 312 Y HN -0.114 nan 8.280 nan 0.000 0.499 313 N N 0.481 119.134 118.700 -0.078 0.000 2.149 313 N HA -0.162 4.577 4.740 -0.000 0.000 0.188 313 N C 1.890 177.231 175.510 -0.281 0.000 1.019 313 N CA 1.647 54.549 53.050 -0.247 0.000 0.857 313 N CB -0.373 38.104 38.487 -0.016 0.000 0.997 313 N HN 0.475 nan 8.380 nan 0.000 0.426 314 R N -0.092 120.329 120.500 -0.132 0.000 2.090 314 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 314 R C 2.016 178.223 176.300 -0.155 0.000 1.110 314 R CA 1.243 57.289 56.100 -0.091 0.000 0.973 314 R CB -0.431 29.866 30.300 -0.005 0.000 0.869 314 R HN 0.185 nan 8.270 nan 0.000 0.440 315 T N 0.887 115.329 114.554 -0.188 0.000 2.684 315 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 315 T C 2.000 176.502 174.700 -0.330 0.000 1.036 315 T CA 1.443 63.429 62.100 -0.190 0.000 1.148 315 T CB -0.165 68.605 68.868 -0.163 0.000 0.863 315 T HN -0.008 nan 8.240 nan 0.000 0.436 316 V N 1.399 120.962 119.914 -0.585 0.000 2.295 316 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 316 V C 2.478 177.946 176.094 -1.045 0.000 1.049 316 V CA 1.669 63.447 62.300 -0.870 0.000 1.024 316 V CB -0.574 30.558 31.823 -1.152 0.000 0.648 316 V HN 0.488 nan 8.190 nan 0.000 0.447 317 M N -0.946 118.134 119.600 -0.866 0.000 2.229 317 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 317 M C 2.425 178.589 176.300 -0.227 0.000 1.063 317 M CA 1.577 56.391 55.300 -0.810 0.000 1.114 317 M CB -0.419 31.724 32.600 -0.760 0.000 1.387 317 M HN 0.169 nan 8.290 nan 0.000 0.420 318 R N 0.480 120.930 120.500 -0.083 0.000 2.096 318 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 318 R C 2.160 178.581 176.300 0.202 0.000 1.127 318 R CA 1.355 57.572 56.100 0.196 0.000 0.968 318 R CB -0.246 30.158 30.300 0.174 0.000 0.861 318 R HN 0.374 nan 8.270 nan 0.000 0.440 319 N N 0.269 118.976 118.700 0.011 0.000 2.058 319 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 319 N C 1.437 177.086 175.510 0.230 0.000 1.037 319 N CA 1.402 54.487 53.050 0.058 0.000 0.848 319 N CB -0.220 38.211 38.487 -0.094 0.000 1.021 319 N HN 0.248 nan 8.380 nan 0.000 0.422 320 W N 1.403 122.755 121.300 0.088 0.000 2.363 320 W HA -0.003 4.657 4.660 -0.000 0.000 0.296 320 W C 2.437 179.166 176.519 0.350 0.000 1.212 320 W CA 0.988 58.470 57.345 0.229 0.000 1.260 320 W CB -1.468 28.110 29.460 0.197 0.000 1.131 320 W HN 0.097 nan 8.180 nan 0.000 0.530 321 T N -0.198 114.664 114.554 0.513 0.000 2.746 321 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 321 T C 2.067 176.846 174.700 0.131 0.000 1.039 321 T CA 2.010 64.275 62.100 0.275 0.000 1.142 321 T CB -0.798 67.986 68.868 -0.141 0.000 0.866 321 T HN 0.260 nan 8.240 nan 0.000 0.444 322 G N 1.317 110.248 108.800 0.219 0.000 2.402 322 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 322 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 322 G C 1.478 176.461 174.900 0.139 0.000 1.162 322 G CA 1.012 46.280 45.100 0.280 0.000 0.777 322 G HN 0.478 nan 8.290 nan 0.000 0.539 323 K N -0.612 119.842 120.400 0.090 0.000 2.063 323 K HA -0.132 4.187 4.320 -0.000 0.000 0.208 323 K C 2.066 178.445 176.600 -0.368 0.000 1.048 323 K CA 1.361 57.548 56.287 -0.166 0.000 0.928 323 K CB -0.288 32.081 32.500 -0.218 0.000 0.713 323 K HN 0.506 nan 8.250 nan 0.000 0.442 324 W N 0.368 121.724 121.300 0.092 0.000 3.077 324 W HA 0.090 4.750 4.660 -0.000 0.000 0.266 324 W C 1.612 178.141 176.519 0.017 0.000 1.300 324 W CA -0.588 56.781 57.345 0.040 0.000 1.586 324 W CB 0.097 29.578 29.460 0.035 0.000 1.103 324 W HN 0.132 nan 8.180 nan 0.000 0.652 325 L N 0.947 122.268 121.223 0.163 0.000 2.093 325 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 325 L C 2.238 179.140 176.870 0.053 0.000 1.085 325 L CA 2.060 56.936 54.840 0.060 0.000 0.755 325 L CB -0.807 41.293 42.059 0.069 0.000 0.904 325 L HN 0.062 nan 8.230 nan 0.000 0.435 326 E N -0.457 119.772 120.200 0.048 0.000 2.031 326 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 326 E C -0.521 176.092 176.600 0.022 0.000 0.994 326 E CA 1.505 57.919 56.400 0.022 0.000 0.800 326 E CB -0.745 28.950 29.700 -0.009 0.000 0.752 326 E HN 0.369 nan 8.360 nan 0.000 0.447 327 P HA -0.082 nan 4.420 nan 0.000 0.218 327 P C 1.047 178.414 177.300 0.112 0.000 1.149 327 P CA 1.503 64.637 63.100 0.056 0.000 0.817 327 P CB 0.015 31.770 31.700 0.092 0.000 0.785 328 T N -0.587 114.067 114.554 0.167 0.000 2.777 328 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 328 T C 1.758 176.500 174.700 0.070 0.000 1.040 328 T CA 0.990 63.202 62.100 0.187 0.000 1.141 328 T CB -0.808 68.139 68.868 0.132 0.000 0.868 328 T HN 0.079 nan 8.240 nan 0.000 0.444 329 I N 1.271 121.856 120.570 0.026 0.000 2.286 329 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 329 I C 2.889 179.019 176.117 0.022 0.000 1.115 329 I CA 0.979 62.281 61.300 0.003 0.000 1.392 329 I CB -0.432 37.566 38.000 -0.003 0.000 1.065 329 I HN 0.198 nan 8.210 nan 0.000 0.418 330 A N 0.777 123.612 122.820 0.025 0.000 1.908 330 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 330 A C 2.550 180.151 177.584 0.028 0.000 1.181 330 A CA 1.939 53.988 52.037 0.019 0.000 0.627 330 A CB -0.838 18.165 19.000 0.006 0.000 0.818 330 A HN 0.437 nan 8.150 nan 0.000 0.445 331 A N -0.361 122.464 122.820 0.009 0.000 1.877 331 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 331 A C 2.196 179.860 177.584 0.133 0.000 1.186 331 A CA 1.578 53.566 52.037 -0.082 0.000 0.620 331 A CB -0.627 18.158 19.000 -0.358 0.000 0.822 331 A HN 0.472 nan 8.150 nan 0.000 0.443 332 L N -1.051 120.306 121.223 0.224 0.000 2.056 332 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 332 L C 2.812 179.795 176.870 0.189 0.000 1.078 332 L CA 1.615 56.622 54.840 0.278 0.000 0.749 332 L CB -0.443 41.638 42.059 0.037 0.000 0.901 332 L HN 0.475 nan 8.230 nan 0.000 0.433 333 R N 0.302 120.863 120.500 0.102 0.000 2.083 333 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 333 R C 1.773 178.133 176.300 0.099 0.000 1.137 333 R CA 2.175 58.318 56.100 0.072 0.000 0.951 333 R CB -0.242 30.080 30.300 0.037 0.000 0.851 333 R HN 0.309 nan 8.270 nan 0.000 0.434 334 D N -0.053 120.414 120.400 0.111 0.000 2.117 334 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 334 D C 1.537 177.900 176.300 0.104 0.000 0.987 334 D CA 0.991 55.044 54.000 0.089 0.000 0.829 334 D CB -0.408 40.441 40.800 0.081 0.000 0.961 334 D HN 0.202 nan 8.370 nan 0.000 0.460 335 F N 0.992 120.974 119.950 0.053 0.000 2.250 335 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 335 F C 2.064 177.833 175.800 -0.052 0.000 1.077 335 F CA 0.903 58.890 58.000 -0.021 0.000 1.348 335 F CB -0.086 39.017 39.000 0.171 0.000 1.040 335 F HN -0.142 nan 8.300 nan 0.000 0.509 336 M N -0.070 119.605 119.600 0.125 0.000 2.267 336 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 336 M C 2.499 178.837 176.300 0.063 0.000 1.063 336 M CA 1.281 56.710 55.300 0.215 0.000 1.090 336 M CB -2.191 30.527 32.600 0.196 0.000 1.392 336 M HN 0.280 nan 8.290 nan 0.000 0.422 337 G N 0.065 108.820 108.800 -0.074 0.000 2.479 337 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 337 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 337 G C 1.516 176.287 174.900 -0.214 0.000 1.115 337 G CA 0.399 45.441 45.100 -0.096 0.000 0.757 337 G HN 0.400 nan 8.290 nan 0.000 0.560 338 L N -0.325 120.586 121.223 -0.519 0.000 2.141 338 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 338 L C 2.350 179.003 176.870 -0.362 0.000 1.094 338 L CA 1.144 55.559 54.840 -0.708 0.000 0.763 338 L CB -0.548 40.634 42.059 -1.461 0.000 0.908 338 L HN 0.251 nan 8.230 nan 0.000 0.437 339 F N -0.406 119.490 119.950 -0.089 0.000 2.269 339 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 339 F C 2.413 178.247 175.800 0.057 0.000 1.082 339 F CA 0.958 59.001 58.000 0.070 0.000 1.360 339 F CB -0.664 38.388 39.000 0.086 0.000 1.041 339 F HN 0.192 nan 8.300 nan 0.000 0.512 340 A N -0.395 122.531 122.820 0.177 0.000 2.119 340 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 340 A C 2.147 179.806 177.584 0.125 0.000 1.153 340 A CA 0.926 53.040 52.037 0.128 0.000 0.692 340 A CB -0.291 18.756 19.000 0.080 0.000 0.799 340 A HN 0.109 nan 8.150 nan 0.000 0.458 341 K N -0.240 120.238 120.400 0.130 0.000 2.243 341 K HA 0.157 4.477 4.320 -0.000 0.000 0.201 341 K C 0.509 177.348 176.600 0.397 0.000 1.051 341 K CA 0.080 56.486 56.287 0.200 0.000 0.970 341 K CB -0.403 32.152 32.500 0.091 0.000 0.755 341 K HN 0.460 nan 8.250 nan 0.000 0.465 342 L N 2.516 123.941 121.223 0.335 0.000 2.483 342 L HA 0.045 4.385 4.340 -0.000 0.000 0.275 342 L C -1.972 175.017 176.870 0.197 0.000 1.220 342 L CA -1.676 53.276 54.840 0.186 0.000 0.833 342 L CB -0.384 41.715 42.059 0.068 0.000 1.102 342 L HN -0.119 nan 8.230 nan 0.000 0.490 343 P HA 0.056 nan 4.420 nan 0.000 0.268 343 P C -0.672 176.712 177.300 0.140 0.000 1.205 343 P CA -0.230 62.987 63.100 0.194 0.000 0.771 343 P CB 0.630 32.484 31.700 0.256 0.000 0.858 344 A N 3.052 125.935 122.820 0.105 0.000 2.561 344 A HA 0.370 4.690 4.320 -0.000 0.000 0.234 344 A C 1.589 179.199 177.584 0.043 0.000 1.055 344 A CA 0.824 52.903 52.037 0.070 0.000 0.756 344 A CB -1.270 17.764 19.000 0.056 0.000 0.986 344 A HN 0.915 nan 8.150 nan 0.000 0.505 345 G N 1.463 110.275 108.800 0.020 0.000 2.179 345 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 345 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 345 G C 0.941 175.813 174.900 -0.047 0.000 0.977 345 G CA 1.158 46.249 45.100 -0.015 0.000 0.641 345 G HN 1.096 nan 8.290 nan 0.000 0.533 346 T N -0.786 113.756 114.554 -0.020 0.000 2.737 346 T HA 0.253 4.603 4.350 -0.000 0.000 0.265 346 T C 1.159 175.804 174.700 -0.091 0.000 1.038 346 T CA 2.293 64.352 62.100 -0.069 0.000 1.144 346 T CB 0.016 68.918 68.868 0.056 0.000 0.866 346 T HN 0.882 nan 8.240 nan 0.000 0.434 347 T N 0.483 115.014 114.554 -0.038 0.000 2.739 347 T HA 0.489 4.839 4.350 -0.000 0.000 0.303 347 T C -2.339 172.329 174.700 -0.055 0.000 1.389 347 T CA -0.842 61.222 62.100 -0.061 0.000 1.001 347 T CB 1.830 70.664 68.868 -0.056 0.000 1.436 347 T HN 0.303 nan 8.240 nan 0.000 0.500 348 D N 0.148 120.498 120.400 -0.084 0.000 2.566 348 D HA 0.405 5.045 4.640 -0.000 0.000 0.254 348 D C 0.867 177.097 176.300 -0.115 0.000 1.090 348 D CA -0.812 53.142 54.000 -0.078 0.000 1.034 348 D CB 1.026 41.796 40.800 -0.050 0.000 1.434 348 D HN 0.545 nan 8.370 nan 0.000 0.509 349 K N -0.392 119.954 120.400 -0.089 0.000 2.113 349 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 349 K C 1.586 178.149 176.600 -0.063 0.000 1.047 349 K CA 1.665 57.898 56.287 -0.091 0.000 0.928 349 K CB 0.057 32.529 32.500 -0.047 0.000 0.716 349 K HN 0.553 nan 8.250 nan 0.000 0.446 350 E N 0.383 120.560 120.200 -0.038 0.000 2.072 350 E HA -0.199 4.150 4.350 -0.000 0.000 0.191 350 E C 1.719 178.314 176.600 -0.008 0.000 0.985 350 E CA 1.260 57.654 56.400 -0.010 0.000 0.801 350 E CB 0.131 29.825 29.700 -0.009 0.000 0.750 350 E HN 0.372 nan 8.360 nan 0.000 0.452 351 E N 0.264 120.440 120.200 -0.040 0.000 2.077 351 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 351 E C 2.252 178.834 176.600 -0.031 0.000 0.989 351 E CA 1.028 57.406 56.400 -0.038 0.000 0.800 351 E CB -0.079 29.580 29.700 -0.068 0.000 0.746 351 E HN 0.369 nan 8.360 nan 0.000 0.452 352 I N 1.034 121.535 120.570 -0.114 0.000 2.179 352 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 352 I C 2.467 178.601 176.117 0.029 0.000 1.088 352 I CA 1.237 62.452 61.300 -0.141 0.000 1.357 352 I CB -0.442 37.277 38.000 -0.469 0.000 1.051 352 I HN 0.099 nan 8.210 nan 0.000 0.409 353 T N 0.792 115.356 114.554 0.017 0.000 2.708 353 T HA -0.164 4.185 4.350 -0.000 0.000 0.266 353 T C 2.081 176.913 174.700 0.220 0.000 1.037 353 T CA 1.472 63.625 62.100 0.089 0.000 1.146 353 T CB -0.392 68.550 68.868 0.122 0.000 0.865 353 T HN 0.480 nan 8.240 nan 0.000 0.435 354 A N 1.977 124.913 122.820 0.194 0.000 1.908 354 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 354 A C 2.602 180.319 177.584 0.221 0.000 1.181 354 A CA 2.332 54.498 52.037 0.215 0.000 0.627 354 A CB -0.969 18.093 19.000 0.105 0.000 0.818 354 A HN 0.621 nan 8.150 nan 0.000 0.445 355 S N -0.660 115.153 115.700 0.188 0.000 2.402 355 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 355 S C 1.808 176.615 174.600 0.344 0.000 1.021 355 S CA 1.248 59.578 58.200 0.217 0.000 0.974 355 S CB -0.401 62.898 63.200 0.165 0.000 0.800 355 S HN 0.248 nan 8.310 nan 0.000 0.484 356 L N 0.444 121.865 121.223 0.330 0.000 2.056 356 L HA 0.053 4.392 4.340 -0.000 0.000 0.207 356 L C 2.408 179.334 176.870 0.093 0.000 1.078 356 L CA 1.756 56.693 54.840 0.162 0.000 0.749 356 L CB -1.709 40.278 42.059 -0.119 0.000 0.901 356 L HN 0.365 nan 8.230 nan 0.000 0.433 357 Y N -0.061 120.319 120.300 0.134 0.000 2.274 357 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 357 Y C 2.787 178.771 175.900 0.140 0.000 1.145 357 Y CA 0.974 59.148 58.100 0.123 0.000 1.203 357 Y CB -0.115 38.401 38.460 0.093 0.000 0.984 357 Y HN 0.142 nan 8.280 nan 0.000 0.533 358 R N -0.705 119.966 120.500 0.285 0.000 2.073 358 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 358 R C 2.162 178.595 176.300 0.221 0.000 1.134 358 R CA 1.615 57.844 56.100 0.215 0.000 0.952 358 R CB -0.736 29.660 30.300 0.160 0.000 0.850 358 R HN 0.194 nan 8.270 nan 0.000 0.433 359 V N 0.540 120.592 119.914 0.229 0.000 2.307 359 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 359 V C 2.355 178.612 176.094 0.271 0.000 1.045 359 V CA 1.526 63.962 62.300 0.227 0.000 1.024 359 V CB -0.235 31.730 31.823 0.236 0.000 0.651 359 V HN 0.121 nan 8.190 nan 0.000 0.449 360 V N 0.069 120.131 119.914 0.247 0.000 2.358 360 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 360 V C 2.253 178.596 176.094 0.414 0.000 1.047 360 V CA 2.062 64.556 62.300 0.324 0.000 1.035 360 V CB -0.673 31.276 31.823 0.210 0.000 0.658 360 V HN 0.545 nan 8.190 nan 0.000 0.452 361 D N 0.063 120.661 120.400 0.330 0.000 2.117 361 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 361 D C 1.911 178.362 176.300 0.253 0.000 0.982 361 D CA 1.287 55.451 54.000 0.273 0.000 0.828 361 D CB -0.324 40.611 40.800 0.225 0.000 0.967 361 D HN 0.400 nan 8.370 nan 0.000 0.464 362 D N -0.445 120.120 120.400 0.276 0.000 2.144 362 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 362 D C 1.836 178.357 176.300 0.369 0.000 0.984 362 D CA 0.496 54.659 54.000 0.273 0.000 0.834 362 D CB -0.389 40.578 40.800 0.278 0.000 0.955 362 D HN 0.331 nan 8.370 nan 0.000 0.465 363 W N 1.163 122.631 121.300 0.280 0.000 2.381 363 W HA -0.111 4.549 4.660 -0.000 0.000 0.301 363 W C 1.861 178.581 176.519 0.334 0.000 1.205 363 W CA 0.682 58.260 57.345 0.389 0.000 1.285 363 W CB -0.407 29.201 29.460 0.247 0.000 1.133 363 W HN -0.174 nan 8.180 nan 0.000 0.521 364 I N 1.871 122.499 120.570 0.098 0.000 2.163 364 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 364 I C 2.854 178.896 176.117 -0.125 0.000 1.085 364 I CA 2.724 63.940 61.300 -0.140 0.000 1.347 364 I CB -1.589 36.453 38.000 0.071 0.000 1.044 364 I HN 0.251 nan 8.210 nan 0.000 0.408 365 E N -0.021 120.173 120.200 -0.010 0.000 2.051 365 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 365 E C 1.839 178.373 176.600 -0.110 0.000 0.991 365 E CA 1.907 58.286 56.400 -0.035 0.000 0.799 365 E CB -0.920 28.794 29.700 0.023 0.000 0.748 365 E HN 0.555 nan 8.360 nan 0.000 0.449 366 D N -1.844 118.480 120.400 -0.127 0.000 2.289 366 D HA 0.082 4.722 4.640 -0.000 0.000 0.207 366 D C 1.078 176.997 176.300 -0.634 0.000 0.966 366 D CA 0.938 54.711 54.000 -0.379 0.000 0.868 366 D CB 0.136 40.644 40.800 -0.487 0.000 0.943 366 D HN 0.666 nan 8.370 nan 0.000 0.514 367 Y N -0.307 119.889 120.300 -0.174 0.000 3.011 367 Y HA 0.397 4.947 4.550 -0.000 0.000 0.231 367 Y C 2.209 177.854 175.900 -0.425 0.000 0.983 367 Y CA 0.036 58.010 58.100 -0.209 0.000 1.429 367 Y CB -0.740 37.672 38.460 -0.081 0.000 1.491 367 Y HN -0.145 nan 8.280 nan 0.000 0.444 368 A N 0.969 123.460 122.820 -0.547 0.000 1.873 368 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 368 A C 2.319 179.800 177.584 -0.171 0.000 1.193 368 A CA 2.984 54.754 52.037 -0.446 0.000 0.629 368 A CB -1.373 17.132 19.000 -0.826 0.000 0.826 368 A HN 0.531 nan 8.150 nan 0.000 0.447 369 S N -0.469 115.109 115.700 -0.203 0.000 2.419 369 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 369 S C 1.832 176.334 174.600 -0.162 0.000 1.019 369 S CA 1.155 59.277 58.200 -0.129 0.000 0.982 369 S CB -0.479 62.653 63.200 -0.113 0.000 0.789 369 S HN 0.527 nan 8.310 nan 0.000 0.490 370 R N 1.602 121.914 120.500 -0.312 0.000 2.241 370 R HA 0.113 4.453 4.340 -0.000 0.000 0.224 370 R C 1.874 178.025 176.300 -0.249 0.000 1.101 370 R CA 1.272 57.111 56.100 -0.435 0.000 0.995 370 R CB -0.768 28.848 30.300 -1.141 0.000 0.870 370 R HN 0.843 nan 8.270 nan 0.000 0.463 371 I N -2.796 117.708 120.570 -0.110 0.000 3.947 371 I HA 0.237 4.407 4.170 -0.000 0.000 0.327 371 I C -0.957 175.197 176.117 0.061 0.000 1.519 371 I CA -0.263 61.059 61.300 0.037 0.000 1.122 371 I CB 0.475 38.566 38.000 0.152 0.000 1.146 371 I HN -0.211 nan 8.210 nan 0.000 0.442 372 D N 1.474 121.890 120.400 0.026 0.000 2.945 372 D HA -0.270 4.370 4.640 -0.000 0.000 0.225 372 D C -0.130 176.208 176.300 0.064 0.000 1.158 372 D CA 0.846 54.862 54.000 0.027 0.000 0.805 372 D CB -1.603 39.204 40.800 0.011 0.000 1.098 372 D HN 0.539 nan 8.370 nan 0.000 0.426 373 F N 1.734 121.674 119.950 -0.016 0.000 2.506 373 F HA 0.151 4.678 4.527 -0.000 0.000 0.371 373 F C 0.867 176.677 175.800 0.017 0.000 1.078 373 F CA -0.279 57.736 58.000 0.026 0.000 1.195 373 F CB 0.607 39.645 39.000 0.063 0.000 1.099 373 F HN -0.341 nan 8.300 nan 0.000 0.548 374 K N 6.894 126.947 120.400 -0.579 0.000 2.155 374 K HA 0.293 4.613 4.320 -0.000 0.000 0.240 374 K C -0.146 176.255 176.600 -0.332 0.000 1.193 374 K CA -0.061 56.016 56.287 -0.350 0.000 1.104 374 K CB -0.165 32.177 32.500 -0.264 0.000 1.558 374 K HN 0.610 nan 8.250 nan 0.000 0.313 375 A N 1.985 124.804 122.820 -0.003 0.000 2.401 375 A HA 0.103 4.423 4.320 -0.000 0.000 0.259 375 A C -0.048 177.654 177.584 0.197 0.000 1.103 375 A CA -0.394 51.817 52.037 0.290 0.000 0.789 375 A CB 0.268 19.620 19.000 0.587 0.000 1.035 375 A HN 0.472 nan 8.150 nan 0.000 0.491 376 D N 2.497 123.018 120.400 0.202 0.000 2.473 376 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 376 D C 1.456 177.878 176.300 0.202 0.000 1.089 376 D CA -0.470 53.625 54.000 0.158 0.000 0.883 376 D CB 0.600 41.465 40.800 0.109 0.000 1.029 376 D HN 0.661 nan 8.370 nan 0.000 0.517 377 R N 3.080 123.721 120.500 0.235 0.000 2.103 377 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 377 R C 1.063 177.512 176.300 0.248 0.000 1.142 377 R CA 1.798 58.063 56.100 0.275 0.000 0.960 377 R CB -0.496 30.017 30.300 0.354 0.000 0.858 377 R HN 0.321 nan 8.270 nan 0.000 0.439 378 D N 0.429 121.003 120.400 0.289 0.000 2.224 378 D HA -0.181 4.459 4.640 -0.000 0.000 0.205 378 D C 1.765 178.140 176.300 0.124 0.000 0.965 378 D CA 0.811 54.976 54.000 0.274 0.000 0.852 378 D CB -0.270 40.690 40.800 0.266 0.000 0.947 378 D HN 0.484 nan 8.370 nan 0.000 0.494 379 Q N 0.326 120.192 119.800 0.111 0.000 2.079 379 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 379 Q C 2.609 178.640 176.000 0.053 0.000 0.974 379 Q CA 0.797 56.647 55.803 0.078 0.000 0.840 379 Q CB 0.070 28.860 28.738 0.085 0.000 0.898 379 Q HN 0.380 nan 8.270 nan 0.000 0.430 380 I N -0.218 120.389 120.570 0.061 0.000 2.179 380 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 380 I C 2.202 178.282 176.117 -0.062 0.000 1.088 380 I CA 0.859 62.172 61.300 0.022 0.000 1.357 380 I CB -0.268 37.767 38.000 0.058 0.000 1.051 380 I HN 0.037 nan 8.210 nan 0.000 0.409 381 V N 0.947 120.775 119.914 -0.143 0.000 2.343 381 V HA -0.287 3.832 4.120 -0.000 0.000 0.247 381 V C 2.409 178.420 176.094 -0.139 0.000 1.051 381 V CA 1.857 63.999 62.300 -0.263 0.000 1.036 381 V CB -0.684 30.742 31.823 -0.661 0.000 0.654 381 V HN 0.383 nan 8.190 nan 0.000 0.451 382 K N 0.187 120.551 120.400 -0.060 0.000 2.097 382 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 382 K C 2.298 178.889 176.600 -0.015 0.000 1.049 382 K CA 1.409 57.687 56.287 -0.016 0.000 0.933 382 K CB -0.414 32.099 32.500 0.021 0.000 0.717 382 K HN 0.480 nan 8.250 nan 0.000 0.442 383 A N 0.913 123.725 122.820 -0.014 0.000 1.902 383 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 383 A C 2.350 179.923 177.584 -0.018 0.000 1.181 383 A CA 1.406 53.439 52.037 -0.006 0.000 0.623 383 A CB -0.595 18.407 19.000 0.003 0.000 0.818 383 A HN 0.070 nan 8.150 nan 0.000 0.443 384 V N 0.159 120.045 119.914 -0.045 0.000 2.307 384 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 384 V C 2.489 178.561 176.094 -0.036 0.000 1.045 384 V CA 1.791 64.058 62.300 -0.054 0.000 1.024 384 V CB -0.744 31.007 31.823 -0.120 0.000 0.651 384 V HN 0.575 nan 8.190 nan 0.000 0.449 385 L N 0.358 121.553 121.223 -0.047 0.000 2.261 385 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 385 L C 2.628 179.497 176.870 -0.001 0.000 1.114 385 L CA 1.197 56.022 54.840 -0.026 0.000 0.777 385 L CB -0.803 41.238 42.059 -0.029 0.000 0.910 385 L HN 0.385 nan 8.230 nan 0.000 0.440 386 A N 0.411 123.232 122.820 0.001 0.000 2.076 386 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 386 A C 2.303 179.897 177.584 0.017 0.000 1.160 386 A CA 1.596 53.638 52.037 0.009 0.000 0.653 386 A CB -0.901 18.104 19.000 0.008 0.000 0.801 386 A HN 0.458 nan 8.150 nan 0.000 0.455 387 G N -1.033 107.781 108.800 0.023 0.000 2.744 387 G HA2 0.228 4.188 3.960 -0.000 0.000 0.211 387 G HA3 0.228 4.188 3.960 -0.000 0.000 0.211 387 G C 0.559 175.488 174.900 0.049 0.000 1.143 387 G CA -0.240 44.882 45.100 0.036 0.000 0.788 387 G HN 0.422 nan 8.290 nan 0.000 0.534 388 L N 1.196 122.448 121.223 0.049 0.000 2.410 388 L HA 0.213 4.553 4.340 -0.000 0.000 0.273 388 L C 0.532 177.430 176.870 0.047 0.000 1.144 388 L CA 0.015 54.893 54.840 0.063 0.000 0.863 388 L CB 0.891 42.971 42.059 0.036 0.000 1.140 388 L HN 0.120 nan 8.230 nan 0.000 0.463 389 K N 0.000 120.434 120.400 0.056 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.312 56.287 0.042 0.000 0.838 389 K CB 0.000 32.522 32.500 0.037 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543