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 1fz9_1_D 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 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 M N 0.106 119.709 119.600 0.004 0.000 2.149 3 M HA -0.024 4.456 4.480 0.000 0.000 0.261 3 M C 1.062 177.365 176.300 0.004 0.000 1.064 3 M CA 1.779 57.081 55.300 0.004 0.000 1.102 3 M CB -0.347 32.255 32.600 0.004 0.000 1.369 3 M HN 0.687 nan 8.290 nan 0.000 0.408 4 L N 0.253 121.479 121.223 0.004 0.000 2.375 4 L HA 0.335 4.675 4.340 0.000 0.000 0.215 4 L C 1.072 177.944 176.870 0.004 0.000 1.108 4 L CA 1.393 56.235 54.840 0.004 0.000 0.830 4 L CB -0.426 41.635 42.059 0.004 0.000 0.959 4 L HN 0.571 nan 8.230 nan 0.000 0.457 5 G N -0.580 108.223 108.800 0.004 0.000 2.760 5 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 5 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 5 G C 0.367 175.269 174.900 0.004 0.000 1.359 5 G CA 0.125 45.227 45.100 0.004 0.000 0.861 5 G HN 0.229 nan 8.290 nan 0.000 0.541 6 E N -0.260 119.943 120.200 0.004 0.000 2.306 6 E HA 0.045 4.395 4.350 0.000 0.000 0.201 6 E C 1.489 178.091 176.600 0.004 0.000 0.874 6 E CA 0.119 56.521 56.400 0.004 0.000 0.972 6 E CB 0.247 29.950 29.700 0.003 0.000 0.957 6 E HN 0.736 nan 8.360 nan 0.000 0.492 7 R N 2.336 122.838 120.500 0.004 0.000 2.522 7 R HA 0.165 4.505 4.340 0.000 0.000 0.284 7 R C -0.337 175.965 176.300 0.004 0.000 1.032 7 R CA 0.118 56.221 56.100 0.004 0.000 1.049 7 R CB 0.474 30.777 30.300 0.004 0.000 0.956 7 R HN -0.130 nan 8.270 nan 0.000 0.422 8 R N 2.618 123.121 120.500 0.004 0.000 2.486 8 R HA 0.359 4.699 4.340 0.000 0.000 0.286 8 R C -0.207 176.096 176.300 0.004 0.000 0.999 8 R CA -0.790 55.313 56.100 0.004 0.000 0.993 8 R CB 1.410 31.713 30.300 0.004 0.000 1.084 8 R HN 0.572 nan 8.270 nan 0.000 0.487 9 R N 0.601 121.104 120.500 0.005 0.000 2.534 9 R HA 0.191 4.531 4.340 0.000 0.000 0.301 9 R C 0.955 177.258 176.300 0.005 0.000 0.961 9 R CA -0.486 55.617 56.100 0.005 0.000 0.871 9 R CB 1.912 32.215 30.300 0.006 0.000 1.170 9 R HN 0.905 nan 8.270 nan 0.000 0.446 10 G N 2.026 110.829 108.800 0.005 0.000 2.462 10 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 10 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 10 G C 1.050 175.954 174.900 0.006 0.000 1.121 10 G CA 0.558 45.661 45.100 0.005 0.000 0.758 10 G HN 0.410 nan 8.290 nan 0.000 0.559 11 L N 1.069 122.296 121.223 0.006 0.000 2.209 11 L HA 0.162 4.503 4.340 0.000 0.000 0.207 11 L C 2.738 179.612 176.870 0.007 0.000 1.094 11 L CA 2.384 57.228 54.840 0.007 0.000 0.790 11 L CB -0.122 41.942 42.059 0.008 0.000 0.932 11 L HN 0.289 nan 8.230 nan 0.000 0.447 12 T N -5.180 109.378 114.554 0.006 0.000 2.969 12 T HA 0.080 4.430 4.350 0.000 0.000 0.250 12 T C 0.775 175.478 174.700 0.005 0.000 1.021 12 T CA -0.206 61.898 62.100 0.006 0.000 1.003 12 T CB -0.350 68.522 68.868 0.006 0.000 1.040 12 T HN 0.250 nan 8.240 nan 0.000 0.492 13 D N 3.100 123.503 120.400 0.005 0.000 2.339 13 D HA 0.159 4.800 4.640 0.000 0.000 0.256 13 D C -1.585 174.718 176.300 0.004 0.000 1.214 13 D CA -1.785 52.217 54.000 0.004 0.000 0.877 13 D CB 1.868 42.671 40.800 0.004 0.000 1.111 13 D HN -0.014 nan 8.370 nan 0.000 0.478 14 P HA -0.211 nan 4.420 nan 0.000 0.216 14 P C 1.168 178.470 177.300 0.003 0.000 1.167 14 P CA 1.279 64.381 63.100 0.004 0.000 0.914 14 P CB 0.253 31.955 31.700 0.003 0.000 0.793 15 E N -0.913 119.289 120.200 0.003 0.000 2.017 15 E HA -0.198 4.152 4.350 0.000 0.000 0.193 15 E C 1.961 178.563 176.600 0.003 0.000 0.997 15 E CA 1.489 57.891 56.400 0.003 0.000 0.804 15 E CB -0.480 29.221 29.700 0.003 0.000 0.757 15 E HN 0.094 nan 8.360 nan 0.000 0.448 16 M N 0.389 119.991 119.600 0.003 0.000 2.080 16 M HA -0.174 4.306 4.480 0.000 0.000 0.260 16 M C 2.465 178.767 176.300 0.003 0.000 1.068 16 M CA 1.744 57.046 55.300 0.003 0.000 1.109 16 M CB -0.244 32.358 32.600 0.003 0.000 1.342 16 M HN 0.220 nan 8.290 nan 0.000 0.405 17 A N 0.324 123.147 122.820 0.004 0.000 1.933 17 A HA -0.076 4.244 4.320 0.000 0.000 0.218 17 A C 2.375 179.961 177.584 0.004 0.000 1.175 17 A CA 1.954 53.994 52.037 0.004 0.000 0.628 17 A CB -0.992 18.011 19.000 0.005 0.000 0.814 17 A HN 0.514 nan 8.150 nan 0.000 0.444 18 A N -0.654 122.168 122.820 0.003 0.000 1.933 18 A HA 0.009 4.329 4.320 0.000 0.000 0.218 18 A C 2.226 179.812 177.584 0.003 0.000 1.175 18 A CA 1.745 53.784 52.037 0.003 0.000 0.628 18 A CB -0.862 18.140 19.000 0.003 0.000 0.814 18 A HN 0.376 nan 8.150 nan 0.000 0.444 19 V N 0.180 120.095 119.914 0.003 0.000 2.343 19 V HA -0.262 3.858 4.120 0.000 0.000 0.247 19 V C 2.417 178.512 176.094 0.003 0.000 1.051 19 V CA 2.013 64.315 62.300 0.002 0.000 1.036 19 V CB -0.633 31.191 31.823 0.002 0.000 0.654 19 V HN 0.579 nan 8.190 nan 0.000 0.451 20 I N -0.528 120.044 120.570 0.003 0.000 2.226 20 I HA -0.271 3.899 4.170 0.000 0.000 0.245 20 I C 2.316 178.435 176.117 0.003 0.000 1.100 20 I CA 1.615 62.917 61.300 0.003 0.000 1.374 20 I CB -0.302 37.700 38.000 0.004 0.000 1.057 20 I HN 0.259 nan 8.210 nan 0.000 0.413 21 L N 0.508 121.734 121.223 0.003 0.000 2.046 21 L HA -0.225 4.115 4.340 0.000 0.000 0.208 21 L C 2.632 179.504 176.870 0.003 0.000 1.077 21 L CA 1.373 56.215 54.840 0.003 0.000 0.747 21 L CB -0.549 41.513 42.059 0.004 0.000 0.896 21 L HN 0.232 nan 8.230 nan 0.000 0.432 22 K N 0.553 120.954 120.400 0.003 0.000 2.097 22 K HA -0.150 4.170 4.320 0.000 0.000 0.206 22 K C 1.898 178.499 176.600 0.002 0.000 1.049 22 K CA 1.297 57.585 56.287 0.002 0.000 0.933 22 K CB -0.016 32.485 32.500 0.002 0.000 0.717 22 K HN 0.274 nan 8.250 nan 0.000 0.442 23 A N 0.975 123.796 122.820 0.002 0.000 2.208 23 A HA 0.146 4.466 4.320 0.000 0.000 0.209 23 A C 0.715 178.300 177.584 0.002 0.000 1.161 23 A CA 0.031 52.069 52.037 0.002 0.000 0.782 23 A CB -0.162 18.839 19.000 0.002 0.000 0.816 23 A HN 0.206 nan 8.150 nan 0.000 0.477 24 L N 1.761 122.986 121.223 0.002 0.000 2.397 24 L HA 0.253 4.593 4.340 0.000 0.000 0.271 24 L C -1.497 175.374 176.870 0.002 0.000 1.148 24 L CA -1.747 53.094 54.840 0.002 0.000 0.825 24 L CB 0.541 42.602 42.059 0.003 0.000 1.117 24 L HN 0.239 nan 8.230 nan 0.000 0.456 25 P HA 0.056 nan 4.420 nan 0.000 0.275 25 P C -0.372 176.929 177.300 0.001 0.000 1.266 25 P CA -0.465 62.635 63.100 0.001 0.000 0.793 25 P CB 0.584 32.284 31.700 0.000 0.000 1.074 26 E N -0.704 119.497 120.200 0.000 0.000 2.474 26 E HA 0.417 4.767 4.350 0.000 0.000 0.195 26 E C -0.067 176.534 176.600 0.001 0.000 1.039 26 E CA -0.564 55.836 56.400 0.001 0.000 0.881 26 E CB 0.208 29.909 29.700 0.000 0.000 0.970 26 E HN 0.484 nan 8.360 nan 0.000 0.486 27 A N 1.260 124.080 122.820 0.000 0.000 2.594 27 A HA 0.487 4.807 4.320 0.000 0.000 0.296 27 A C -2.912 174.671 177.584 -0.001 0.000 1.056 27 A CA -1.440 50.596 52.037 -0.000 0.000 0.693 27 A CB 0.771 19.770 19.000 -0.002 0.000 1.278 27 A HN -0.003 nan 8.150 nan 0.000 0.408 28 P HA 0.222 nan 4.420 nan 0.000 0.265 28 P C 0.271 177.568 177.300 -0.004 0.000 1.187 28 P CA -0.104 62.995 63.100 -0.001 0.000 0.766 28 P CB 0.325 32.025 31.700 -0.000 0.000 0.820 29 L N 1.826 123.047 121.223 -0.004 0.000 2.675 29 L HA 0.152 4.492 4.340 0.000 0.000 0.239 29 L C 0.462 177.325 176.870 -0.012 0.000 1.151 29 L CA 1.431 56.266 54.840 -0.007 0.000 0.905 29 L CB -1.109 40.947 42.059 -0.005 0.000 1.057 29 L HN 0.368 nan 8.230 nan 0.000 0.435 30 D N -2.228 118.163 120.400 -0.015 0.000 2.633 30 D HA 0.145 4.785 4.640 0.000 0.000 0.198 30 D C 0.827 177.111 176.300 -0.027 0.000 1.273 30 D CA 0.198 54.182 54.000 -0.027 0.000 0.830 30 D CB 1.205 41.987 40.800 -0.031 0.000 1.771 30 D HN -0.053 nan 8.370 nan 0.000 0.547 31 G N 2.503 111.283 108.800 -0.035 0.000 2.650 31 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 31 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 31 G C 0.829 175.705 174.900 -0.039 0.000 1.136 31 G CA -0.037 45.045 45.100 -0.030 0.000 0.789 31 G HN 0.369 nan 8.290 nan 0.000 0.536 32 N N 1.896 120.555 118.700 -0.068 0.000 2.508 32 N HA 0.016 4.756 4.740 0.000 0.000 0.253 32 N C 0.559 176.048 175.510 -0.036 0.000 1.145 32 N CA -0.510 52.484 53.050 -0.094 0.000 0.973 32 N CB 0.035 38.381 38.487 -0.236 0.000 1.305 32 N HN 0.225 nan 8.380 nan 0.000 0.506 33 N N 2.080 120.782 118.700 0.003 0.000 2.378 33 N HA 0.022 4.762 4.740 0.000 0.000 0.243 33 N C -0.851 174.700 175.510 0.067 0.000 1.137 33 N CA -0.030 53.041 53.050 0.035 0.000 0.862 33 N CB 0.005 38.507 38.487 0.024 0.000 1.116 33 N HN 0.346 nan 8.380 nan 0.000 0.499 34 K N 0.899 121.366 120.400 0.112 0.000 2.404 34 K HA 0.185 4.505 4.320 0.000 0.000 0.257 34 K C 0.816 177.551 176.600 0.226 0.000 1.026 34 K CA -0.474 55.901 56.287 0.145 0.000 0.951 34 K CB 1.371 33.960 32.500 0.150 0.000 1.203 34 K HN -0.015 nan 8.250 nan 0.000 0.446 35 M N 1.678 121.355 119.600 0.129 0.000 2.617 35 M HA -0.085 4.395 4.480 0.000 0.000 0.258 35 M C 0.416 176.744 176.300 0.047 0.000 1.067 35 M CA 1.627 56.992 55.300 0.108 0.000 1.057 35 M CB -0.211 32.411 32.600 0.037 0.000 1.397 35 M HN 0.702 nan 8.290 nan 0.000 0.499 36 G N -1.079 107.701 108.800 -0.033 0.000 3.979 36 G HA2 0.087 4.047 3.960 0.000 0.000 0.287 36 G HA3 0.087 4.047 3.960 0.000 0.000 0.287 36 G C 0.565 175.231 174.900 -0.390 0.000 1.011 36 G CA 0.139 45.059 45.100 -0.301 0.000 0.818 36 G HN 0.600 nan 8.290 nan 0.000 0.470 37 Y N 1.178 121.460 120.300 -0.031 0.000 2.173 37 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 37 Y C 1.888 177.805 175.900 0.028 0.000 1.192 37 Y CA 1.591 59.707 58.100 0.026 0.000 1.176 37 Y CB -0.974 37.549 38.460 0.105 0.000 0.969 37 Y HN 0.285 nan 8.280 nan 0.000 0.519 38 F N -0.016 119.585 119.950 -0.581 0.000 2.748 38 F HA 0.372 4.899 4.527 0.000 0.000 0.299 38 F C 0.243 175.990 175.800 -0.089 0.000 1.154 38 F CA -0.861 56.980 58.000 -0.266 0.000 1.446 38 F CB -0.968 37.750 39.000 -0.470 0.000 1.112 38 F HN -0.144 nan 8.300 nan 0.000 0.584 39 V N 1.650 121.146 119.914 -0.697 0.000 2.614 39 V HA 0.081 4.201 4.120 0.000 0.000 0.291 39 V C 0.495 176.483 176.094 -0.177 0.000 1.049 39 V CA -0.461 61.584 62.300 -0.426 0.000 1.038 39 V CB 1.017 32.529 31.823 -0.518 0.000 0.980 39 V HN 0.229 nan 8.190 nan 0.000 0.481 40 T N 7.695 122.190 114.554 -0.098 0.000 2.752 40 T HA 0.254 4.604 4.350 0.000 0.000 0.295 40 T C -2.198 172.448 174.700 -0.091 0.000 0.923 40 T CA -0.580 61.486 62.100 -0.058 0.000 1.112 40 T CB 0.630 69.482 68.868 -0.025 0.000 0.884 40 T HN 0.518 nan 8.240 nan 0.000 0.525 41 P HA 0.248 nan 4.420 nan 0.000 0.268 41 P C 0.627 177.840 177.300 -0.146 0.000 1.205 41 P CA -0.501 62.567 63.100 -0.053 0.000 0.771 41 P CB 0.769 32.484 31.700 0.026 0.000 0.858 42 R N 2.845 123.151 120.500 -0.323 0.000 2.161 42 R HA 0.083 4.423 4.340 0.000 0.000 0.213 42 R C 0.210 176.095 176.300 -0.693 0.000 1.055 42 R CA 1.160 56.859 56.100 -0.670 0.000 0.996 42 R CB 0.025 29.550 30.300 -1.291 0.000 0.901 42 R HN 0.500 nan 8.270 nan 0.000 0.456 43 W N -0.158 121.165 121.300 0.040 0.000 3.139 43 W HA 0.328 4.988 4.660 0.000 0.000 0.399 43 W C 1.252 177.790 176.519 0.031 0.000 1.484 43 W CA -0.983 56.385 57.345 0.038 0.000 1.287 43 W CB -0.041 29.446 29.460 0.044 0.000 1.948 43 W HN -0.110 nan 8.180 nan 0.000 0.668 44 K N 0.282 120.853 120.400 0.286 0.000 2.002 44 K HA -0.084 4.237 4.320 0.000 0.000 0.209 44 K C 0.792 177.475 176.600 0.138 0.000 1.048 44 K CA 1.349 57.732 56.287 0.160 0.000 0.930 44 K CB 0.081 32.657 32.500 0.127 0.000 0.714 44 K HN 0.177 nan 8.250 nan 0.000 0.438 45 R N 0.206 120.802 120.500 0.160 0.000 2.828 45 R HA 0.277 4.617 4.340 0.000 0.000 0.264 45 R C -1.096 175.298 176.300 0.156 0.000 1.022 45 R CA -0.980 55.194 56.100 0.124 0.000 1.021 45 R CB 1.176 31.531 30.300 0.092 0.000 1.163 45 R HN 0.035 nan 8.270 nan 0.000 0.494 46 L N 1.624 122.912 121.223 0.107 0.000 2.360 46 L HA 0.151 4.491 4.340 0.000 0.000 0.276 46 L C 0.026 176.961 176.870 0.108 0.000 1.121 46 L CA 0.483 55.382 54.840 0.098 0.000 0.845 46 L CB 0.995 43.071 42.059 0.028 0.000 1.143 46 L HN 0.718 nan 8.230 nan 0.000 0.452 47 T N 0.022 114.678 114.554 0.170 0.000 2.913 47 T HA 0.222 4.572 4.350 0.000 0.000 0.287 47 T C 0.896 175.644 174.700 0.080 0.000 1.008 47 T CA -0.438 61.750 62.100 0.146 0.000 1.067 47 T CB 1.017 70.013 68.868 0.214 0.000 0.996 47 T HN 0.764 nan 8.240 nan 0.000 0.513 48 E N 0.198 120.432 120.200 0.057 0.000 2.171 48 E HA -0.234 4.117 4.350 0.000 0.000 0.197 48 E C 1.424 177.913 176.600 -0.184 0.000 0.997 48 E CA 1.264 57.628 56.400 -0.061 0.000 0.810 48 E CB -0.255 29.451 29.700 0.009 0.000 0.738 48 E HN 0.819 nan 8.360 nan 0.000 0.467 49 Y N 1.529 121.757 120.300 -0.120 0.000 2.165 49 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 49 Y C 1.659 177.495 175.900 -0.106 0.000 1.155 49 Y CA 2.139 60.185 58.100 -0.090 0.000 1.164 49 Y CB -0.093 38.458 38.460 0.151 0.000 0.978 49 Y HN 0.065 nan 8.280 nan 0.000 0.513 50 E N 0.121 120.169 120.200 -0.253 0.000 2.051 50 E HA -0.066 4.284 4.350 0.000 0.000 0.189 50 E C 2.472 178.861 176.600 -0.351 0.000 0.979 50 E CA 0.767 56.936 56.400 -0.384 0.000 0.803 50 E CB -0.442 29.171 29.700 -0.146 0.000 0.761 50 E HN 0.496 nan 8.360 nan 0.000 0.451 51 A N 1.627 124.294 122.820 -0.255 0.000 1.948 51 A HA -0.183 4.137 4.320 0.000 0.000 0.220 51 A C 2.195 179.619 177.584 -0.266 0.000 1.177 51 A CA 1.340 53.232 52.037 -0.243 0.000 0.636 51 A CB -0.689 18.209 19.000 -0.169 0.000 0.815 51 A HN 0.146 nan 8.150 nan 0.000 0.449 52 L N -1.376 119.642 121.223 -0.342 0.000 2.492 52 L HA 0.004 4.344 4.340 0.000 0.000 0.223 52 L C 2.136 178.825 176.870 -0.302 0.000 1.132 52 L CA 1.152 55.777 54.840 -0.358 0.000 0.850 52 L CB -0.141 41.562 42.059 -0.594 0.000 0.966 52 L HN 0.349 nan 8.230 nan 0.000 0.454 53 T N -1.861 112.479 114.554 -0.358 0.000 3.114 53 T HA 0.127 4.477 4.350 0.000 0.000 0.240 53 T C 0.725 175.254 174.700 -0.285 0.000 0.983 53 T CA -0.173 61.732 62.100 -0.325 0.000 1.151 53 T CB 0.229 68.814 68.868 -0.471 0.000 0.974 53 T HN -0.163 nan 8.240 nan 0.000 0.442 54 V N 3.585 123.272 119.914 -0.377 0.000 2.539 54 V HA -0.010 4.110 4.120 0.000 0.000 0.300 54 V C 0.300 176.156 176.094 -0.396 0.000 1.019 54 V CA 0.466 62.493 62.300 -0.456 0.000 1.160 54 V CB -1.265 30.169 31.823 -0.647 0.000 0.901 54 V HN 0.657 nan 8.190 nan 0.000 0.481 55 Y N 1.262 121.423 120.300 -0.231 0.000 4.879 55 Y HA -0.289 4.261 4.550 0.000 0.000 0.247 55 Y C 1.641 177.477 175.900 -0.105 0.000 0.985 55 Y CA 0.567 58.473 58.100 -0.324 0.000 2.000 55 Y CB -2.193 36.093 38.460 -0.289 0.000 1.519 55 Y HN 0.696 nan 8.280 nan 0.000 0.613 56 A N -0.257 122.599 122.820 0.060 0.000 2.014 56 A HA -0.099 4.222 4.320 0.000 0.000 0.218 56 A C 1.325 178.965 177.584 0.093 0.000 1.163 56 A CA 1.082 53.147 52.037 0.045 0.000 0.652 56 A CB -0.135 18.857 19.000 -0.012 0.000 0.808 56 A HN 0.522 nan 8.150 nan 0.000 0.449 57 Q N 0.853 120.739 119.800 0.143 0.000 2.293 57 Q HA 0.184 4.524 4.340 0.000 0.000 0.263 57 Q C -2.094 174.059 176.000 0.255 0.000 1.002 57 Q CA -2.059 53.841 55.803 0.161 0.000 0.910 57 Q CB 0.906 29.641 28.738 -0.005 0.000 1.185 57 Q HN 0.222 nan 8.270 nan 0.000 0.401 58 P HA -0.001 nan 4.420 nan 0.000 0.261 58 P C -0.943 176.515 177.300 0.264 0.000 1.650 58 P CA -0.023 63.234 63.100 0.262 0.000 0.846 58 P CB -0.043 31.826 31.700 0.280 0.000 1.758 59 N N 0.965 119.827 118.700 0.271 0.000 2.508 59 N HA 0.265 5.005 4.740 0.000 0.000 0.264 59 N C 0.571 175.992 175.510 -0.148 0.000 1.216 59 N CA 0.010 53.123 53.050 0.106 0.000 0.943 59 N CB 0.765 39.365 38.487 0.188 0.000 1.113 59 N HN 0.170 nan 8.380 nan 0.000 0.447 60 A N 0.525 123.077 122.820 -0.446 0.000 2.252 60 A HA 0.227 4.547 4.320 0.000 0.000 0.305 60 A C 0.829 178.277 177.584 -0.228 0.000 1.097 60 A CA -0.473 51.366 52.037 -0.331 0.000 0.849 60 A CB 0.229 19.033 19.000 -0.327 0.000 1.142 60 A HN 0.734 nan 8.150 nan 0.000 0.499 61 D N -0.217 120.189 120.400 0.010 0.000 2.263 61 D HA -0.212 4.429 4.640 0.000 0.000 0.208 61 D C 1.348 177.745 176.300 0.161 0.000 0.971 61 D CA 1.465 55.522 54.000 0.095 0.000 0.867 61 D CB -0.492 40.392 40.800 0.140 0.000 0.929 61 D HN 0.789 nan 8.370 nan 0.000 0.492 62 W N 0.767 122.124 121.300 0.095 0.000 2.848 62 W HA 0.234 4.894 4.660 0.000 0.000 0.241 62 W C -0.206 176.407 176.519 0.156 0.000 1.289 62 W CA -0.524 56.886 57.345 0.107 0.000 1.396 62 W CB -0.817 28.690 29.460 0.079 0.000 1.138 62 W HN -0.080 nan 8.180 nan 0.000 0.677 63 I N 1.847 122.402 120.570 -0.025 0.000 2.420 63 I HA 0.342 4.512 4.170 0.000 0.000 0.282 63 I C 0.685 176.929 176.117 0.212 0.000 1.019 63 I CA -1.142 60.187 61.300 0.048 0.000 1.130 63 I CB 1.199 39.105 38.000 -0.158 0.000 1.262 63 I HN -0.160 nan 8.210 nan 0.000 0.454 64 A N 4.834 127.826 122.820 0.287 0.000 2.538 64 A HA 0.190 4.510 4.320 0.000 0.000 0.282 64 A C 1.444 179.217 177.584 0.316 0.000 0.945 64 A CA 1.448 53.623 52.037 0.230 0.000 1.041 64 A CB -0.737 18.291 19.000 0.047 0.000 0.791 64 A HN 1.358 nan 8.150 nan 0.000 0.445 65 G N 1.942 110.918 108.800 0.294 0.000 2.308 65 G HA2 0.042 4.002 3.960 0.000 0.000 0.221 65 G HA3 0.042 4.002 3.960 0.000 0.000 0.221 65 G C 1.362 176.519 174.900 0.428 0.000 1.032 65 G CA 0.480 45.847 45.100 0.446 0.000 0.623 65 G HN 2.353 nan 8.290 nan 0.000 0.506 66 G N -0.152 108.883 108.800 0.392 0.000 2.568 66 G HA2 0.407 4.367 3.960 0.000 0.000 0.231 66 G HA3 0.407 4.367 3.960 0.000 0.000 0.231 66 G C 0.971 175.870 174.900 -0.002 0.000 1.261 66 G CA 0.404 45.626 45.100 0.202 0.000 0.855 66 G HN 0.868 nan 8.290 nan 0.000 0.576 67 L N 0.281 121.422 121.223 -0.137 0.000 2.817 67 L HA 0.227 4.567 4.340 0.000 0.000 0.248 67 L C 0.977 177.785 176.870 -0.103 0.000 1.133 67 L CA -0.295 54.429 54.840 -0.193 0.000 0.935 67 L CB 0.127 41.926 42.059 -0.434 0.000 1.266 67 L HN 0.459 nan 8.230 nan 0.000 0.535 68 D N 0.374 120.715 120.400 -0.099 0.000 2.478 68 D HA 0.170 4.810 4.640 0.000 0.000 0.274 68 D C -0.909 175.411 176.300 0.033 0.000 1.234 68 D CA -0.159 53.772 54.000 -0.114 0.000 1.069 68 D CB 1.225 41.892 40.800 -0.222 0.000 1.113 68 D HN 0.011 nan 8.370 nan 0.000 0.571 69 W N -1.345 119.919 121.300 -0.059 0.000 3.167 69 W HA 0.493 5.153 4.660 0.000 0.000 0.324 69 W C -0.360 176.166 176.519 0.011 0.000 1.230 69 W CA -0.891 56.456 57.345 0.004 0.000 1.184 69 W CB 0.269 29.729 29.460 0.000 0.000 1.414 69 W HN 0.773 nan 8.180 nan 0.000 0.551 70 G N 1.611 110.669 108.800 0.429 0.000 2.662 70 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 70 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 70 G C -0.999 173.988 174.900 0.144 0.000 1.271 70 G CA -0.375 44.880 45.100 0.257 0.000 0.816 70 G HN 0.816 nan 8.290 nan 0.000 0.608 71 D N -0.642 119.775 120.400 0.028 0.000 2.384 71 D HA 0.447 5.087 4.640 0.000 0.000 0.244 71 D C 0.727 176.984 176.300 -0.072 0.000 1.251 71 D CA -0.212 53.776 54.000 -0.020 0.000 0.961 71 D CB 0.333 41.110 40.800 -0.039 0.000 1.116 71 D HN 0.423 nan 8.370 nan 0.000 0.484 72 W N -0.736 120.697 121.300 0.221 0.000 2.049 72 W HA 0.127 4.787 4.660 0.000 0.000 0.356 72 W C 2.069 178.597 176.519 0.015 0.000 1.323 72 W CA -0.068 57.335 57.345 0.097 0.000 1.336 72 W CB 0.170 29.672 29.460 0.071 0.000 1.176 72 W HN 0.389 nan 8.180 nan 0.000 0.623 73 T N -2.248 112.438 114.554 0.219 0.000 2.978 73 T HA -0.058 4.293 4.350 0.000 0.000 0.262 73 T C 0.411 175.140 174.700 0.049 0.000 1.063 73 T CA 0.619 62.768 62.100 0.082 0.000 1.140 73 T CB 0.044 68.934 68.868 0.035 0.000 0.886 73 T HN 0.463 nan 8.240 nan 0.000 0.470 74 Q N 0.110 119.935 119.800 0.042 0.000 2.305 74 Q HA 0.524 4.864 4.340 0.000 0.000 0.271 74 Q C -1.522 174.427 176.000 -0.085 0.000 1.046 74 Q CA -0.868 54.904 55.803 -0.052 0.000 0.798 74 Q CB 1.838 30.504 28.738 -0.120 0.000 1.286 74 Q HN 0.265 nan 8.270 nan 0.000 0.435 75 K N 1.792 122.136 120.400 -0.093 0.000 2.279 75 K HA 0.482 4.803 4.320 0.000 0.000 0.238 75 K C -0.857 175.638 176.600 -0.174 0.000 1.084 75 K CA -0.824 55.409 56.287 -0.089 0.000 0.885 75 K CB 0.994 33.546 32.500 0.087 0.000 1.319 75 K HN 0.357 nan 8.250 nan 0.000 0.494 76 F N 1.314 121.227 119.950 -0.061 0.000 2.406 76 F HA 0.109 4.637 4.527 0.000 0.000 0.327 76 F C 1.255 177.045 175.800 -0.016 0.000 1.153 76 F CA -0.146 57.835 58.000 -0.031 0.000 1.218 76 F CB 0.458 39.461 39.000 0.005 0.000 1.215 76 F HN 0.230 nan 8.300 nan 0.000 0.570 77 H N 1.310 120.499 119.070 0.198 0.000 3.034 77 H HA 0.159 4.715 4.556 0.000 0.000 0.324 77 H C 1.080 176.478 175.328 0.116 0.000 1.015 77 H CA 1.421 57.536 56.048 0.112 0.000 1.429 77 H CB 0.397 30.209 29.762 0.084 0.000 1.429 77 H HN 0.896 nan 8.280 nan 0.000 0.585 78 G N 2.043 110.947 108.800 0.174 0.000 2.313 78 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 78 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 78 G C 0.935 175.895 174.900 0.100 0.000 1.023 78 G CA 0.165 45.337 45.100 0.121 0.000 0.626 78 G HN 1.309 nan 8.290 nan 0.000 0.503 79 G N -0.835 108.039 108.800 0.122 0.000 2.175 79 G HA2 -0.099 3.862 3.960 0.000 0.000 0.182 79 G HA3 -0.099 3.862 3.960 0.000 0.000 0.182 79 G C 0.237 175.235 174.900 0.163 0.000 1.003 79 G CA 0.929 46.098 45.100 0.114 0.000 0.666 79 G HN 0.891 nan 8.290 nan 0.000 0.506 80 R N 1.744 122.365 120.500 0.203 0.000 2.484 80 R HA 0.222 4.563 4.340 0.000 0.000 0.293 80 R C -2.024 174.479 176.300 0.338 0.000 1.023 80 R CA -0.885 55.345 56.100 0.218 0.000 1.037 80 R CB 0.270 30.609 30.300 0.066 0.000 0.951 80 R HN 0.245 nan 8.270 nan 0.000 0.418 81 P HA 0.015 nan 4.420 nan 0.000 0.269 81 P C 0.194 177.545 177.300 0.085 0.000 1.209 81 P CA -0.030 63.302 63.100 0.387 0.000 0.776 81 P CB 0.711 32.834 31.700 0.705 0.000 0.876 82 S N 1.142 116.531 115.700 -0.519 0.000 2.372 82 S HA -0.117 4.353 4.470 0.000 0.000 0.227 82 S C 0.526 174.680 174.600 -0.743 0.000 1.044 82 S CA 1.215 58.870 58.200 -0.909 0.000 1.050 82 S CB -0.320 61.826 63.200 -1.756 0.000 0.901 82 S HN 0.568 nan 8.310 nan 0.000 0.447 83 W N -0.526 120.463 121.300 -0.518 0.000 3.031 83 W HA 0.636 5.296 4.660 0.000 0.000 0.337 83 W C 0.176 176.768 176.519 0.123 0.000 1.187 83 W CA -0.913 56.314 57.345 -0.197 0.000 1.166 83 W CB 1.371 30.674 29.460 -0.260 0.000 1.437 83 W HN 0.195 nan 8.180 nan 0.000 0.551 84 G N 0.810 109.821 108.800 0.351 0.000 2.576 84 G HA2 0.120 4.080 3.960 0.000 0.000 0.290 84 G HA3 0.120 4.080 3.960 0.000 0.000 0.290 84 G C 0.023 175.093 174.900 0.284 0.000 1.442 84 G CA -0.633 44.702 45.100 0.391 0.000 0.792 84 G HN 0.347 nan 8.290 nan 0.000 0.491 85 N N 0.256 119.161 118.700 0.341 0.000 2.270 85 N HA -0.107 4.633 4.740 0.000 0.000 0.181 85 N C 1.958 177.637 175.510 0.281 0.000 1.016 85 N CA 1.367 54.603 53.050 0.310 0.000 0.870 85 N CB 0.119 38.803 38.487 0.329 0.000 0.979 85 N HN 0.863 nan 8.380 nan 0.000 0.431 86 E N 1.310 121.670 120.200 0.268 0.000 2.401 86 E HA -0.115 4.235 4.350 0.000 0.000 0.199 86 E C 0.806 177.537 176.600 0.218 0.000 1.023 86 E CA 1.135 57.667 56.400 0.221 0.000 0.859 86 E CB -0.398 29.418 29.700 0.193 0.000 0.780 86 E HN 0.300 nan 8.360 nan 0.000 0.523 87 T N -2.092 112.614 114.554 0.253 0.000 3.169 87 T HA 0.070 4.420 4.350 0.000 0.000 0.250 87 T C 0.500 175.400 174.700 0.332 0.000 1.111 87 T CA 0.341 62.612 62.100 0.285 0.000 1.010 87 T CB 0.425 69.468 68.868 0.291 0.000 0.984 87 T HN 0.081 nan 8.240 nan 0.000 0.537 88 T N 0.160 114.872 114.554 0.264 0.000 3.193 88 T HA 0.267 4.617 4.350 0.000 0.000 0.332 88 T C 0.373 175.214 174.700 0.234 0.000 1.208 88 T CA -0.570 61.623 62.100 0.155 0.000 1.080 88 T CB 1.711 70.520 68.868 -0.098 0.000 1.180 88 T HN -0.112 nan 8.240 nan 0.000 0.469 89 E N 2.728 123.087 120.200 0.264 0.000 2.085 89 E HA -0.017 4.334 4.350 0.000 0.000 0.194 89 E C 0.878 177.663 176.600 0.309 0.000 0.994 89 E CA 0.863 57.431 56.400 0.279 0.000 0.801 89 E CB -0.165 29.687 29.700 0.253 0.000 0.743 89 E HN 0.640 nan 8.360 nan 0.000 0.453 90 L N 2.059 123.442 121.223 0.266 0.000 2.485 90 L HA -0.003 4.337 4.340 0.000 0.000 0.275 90 L C 0.820 177.856 176.870 0.278 0.000 1.207 90 L CA 0.406 55.394 54.840 0.246 0.000 0.855 90 L CB 0.191 42.376 42.059 0.210 0.000 1.114 90 L HN -0.125 nan 8.230 nan 0.000 0.485 91 R N 1.344 121.906 120.500 0.102 0.000 2.740 91 R HA 0.672 5.013 4.340 0.000 0.000 0.282 91 R C -0.526 175.344 176.300 -0.717 0.000 0.969 91 R CA -0.566 55.325 56.100 -0.348 0.000 0.918 91 R CB 2.190 32.080 30.300 -0.684 0.000 1.175 91 R HN 0.653 nan 8.270 nan 0.000 0.464 92 T N -0.904 113.107 114.554 -0.906 0.000 2.821 92 T HA 0.212 4.562 4.350 0.000 0.000 0.306 92 T C 0.517 174.941 174.700 -0.460 0.000 1.313 92 T CA -0.514 61.151 62.100 -0.725 0.000 1.012 92 T CB 1.623 69.929 68.868 -0.937 0.000 1.298 92 T HN 0.112 nan 8.240 nan 0.000 0.502 93 V N 1.335 121.162 119.914 -0.145 0.000 2.871 93 V HA 0.238 4.358 4.120 0.000 0.000 0.256 93 V C 0.388 176.472 176.094 -0.016 0.000 1.082 93 V CA 1.508 63.819 62.300 0.018 0.000 1.105 93 V CB -0.151 31.730 31.823 0.095 0.000 0.713 93 V HN 0.835 nan 8.190 nan 0.000 0.473 94 D N -2.659 117.676 120.400 -0.108 0.000 2.484 94 D HA 0.082 4.722 4.640 0.000 0.000 0.206 94 D C -0.277 175.991 176.300 -0.054 0.000 1.322 94 D CA -0.542 53.472 54.000 0.023 0.000 0.913 94 D CB 0.386 41.253 40.800 0.113 0.000 1.559 94 D HN 0.100 nan 8.370 nan 0.000 0.565 95 W N 2.326 123.617 121.300 -0.015 0.000 2.611 95 W HA 0.053 4.714 4.660 0.000 0.000 0.251 95 W C 1.410 177.719 176.519 -0.349 0.000 1.265 95 W CA 0.013 57.237 57.345 -0.202 0.000 1.295 95 W CB 0.005 29.266 29.460 -0.331 0.000 1.129 95 W HN 0.378 nan 8.180 nan 0.000 0.630 96 F N 0.013 120.037 119.950 0.125 0.000 2.692 96 F HA 0.132 4.659 4.527 0.000 0.000 0.303 96 F C 1.760 177.514 175.800 -0.077 0.000 1.114 96 F CA 0.408 58.386 58.000 -0.038 0.000 1.361 96 F CB -0.384 38.495 39.000 -0.201 0.000 1.063 96 F HN -0.205 nan 8.300 nan 0.000 0.550 97 K N -0.524 119.930 120.400 0.091 0.000 2.155 97 K HA -0.107 4.213 4.320 0.000 0.000 0.203 97 K C 0.919 177.555 176.600 0.060 0.000 1.052 97 K CA 0.297 56.605 56.287 0.036 0.000 0.948 97 K CB -0.257 32.246 32.500 0.005 0.000 0.728 97 K HN 0.345 nan 8.250 nan 0.000 0.448 98 H N 1.312 120.369 119.070 -0.022 0.000 3.092 98 H HA -0.049 4.507 4.556 0.000 0.000 0.332 98 H C -0.504 174.845 175.328 0.036 0.000 1.029 98 H CA 0.241 56.291 56.048 0.003 0.000 1.376 98 H CB 0.502 30.272 29.762 0.015 0.000 1.329 98 H HN -0.091 nan 8.280 nan 0.000 0.598 99 R N 3.528 124.146 120.500 0.196 0.000 2.510 99 R HA 0.056 4.397 4.340 0.000 0.000 0.287 99 R C -1.385 175.043 176.300 0.213 0.000 1.084 99 R CA -0.869 55.304 56.100 0.122 0.000 0.934 99 R CB 1.363 31.689 30.300 0.043 0.000 1.201 99 R HN 0.762 nan 8.270 nan 0.000 0.431 100 D N 4.113 124.590 120.400 0.129 0.000 2.358 100 D HA 0.124 4.764 4.640 0.000 0.000 0.258 100 D C -1.469 174.924 176.300 0.155 0.000 1.223 100 D CA -1.891 52.185 54.000 0.128 0.000 0.886 100 D CB 1.375 42.154 40.800 -0.036 0.000 1.120 100 D HN 0.110 nan 8.370 nan 0.000 0.482 101 P HA -0.119 nan 4.420 nan 0.000 0.218 101 P C 1.030 178.347 177.300 0.028 0.000 1.146 101 P CA 1.046 64.284 63.100 0.230 0.000 0.813 101 P CB 0.159 31.972 31.700 0.188 0.000 0.778 102 L N -1.943 119.264 121.223 -0.025 0.000 2.591 102 L HA 0.175 4.515 4.340 0.000 0.000 0.228 102 L C 0.488 177.215 176.870 -0.239 0.000 1.133 102 L CA -0.053 54.725 54.840 -0.103 0.000 0.880 102 L CB -0.654 41.388 42.059 -0.028 0.000 1.033 102 L HN -0.126 nan 8.230 nan 0.000 0.450 103 R N 0.757 120.978 120.500 -0.465 0.000 3.251 103 R HA -0.194 4.147 4.340 0.000 0.000 0.249 103 R C -0.393 175.586 176.300 -0.535 0.000 0.949 103 R CA 0.344 55.861 56.100 -0.973 0.000 0.645 103 R CB -1.853 28.170 30.300 -0.461 0.000 1.065 103 R HN 0.390 nan 8.270 nan 0.000 0.452 104 R N 1.782 122.083 120.500 -0.331 0.000 2.205 104 R HA 0.200 4.540 4.340 0.000 0.000 0.342 104 R C 0.526 177.134 176.300 0.513 0.000 1.058 104 R CA -0.428 55.736 56.100 0.106 0.000 0.904 104 R CB 0.477 30.866 30.300 0.147 0.000 1.089 104 R HN 0.300 nan 8.270 nan 0.000 0.471 105 W N 1.957 123.458 121.300 0.334 0.000 2.568 105 W HA 0.263 4.923 4.660 0.000 0.000 0.396 105 W C 1.190 177.934 176.519 0.374 0.000 1.554 105 W CA -0.922 56.657 57.345 0.390 0.000 1.605 105 W CB -0.336 29.304 29.460 0.300 0.000 1.543 105 W HN 0.469 nan 8.180 nan 0.000 0.692 106 H N 0.857 120.225 119.070 0.498 0.000 2.319 106 H HA -0.209 4.347 4.556 0.000 0.000 0.297 106 H C 2.110 177.365 175.328 -0.121 0.000 1.097 106 H CA 3.299 59.492 56.048 0.241 0.000 1.285 106 H CB -0.436 29.476 29.762 0.250 0.000 1.368 106 H HN 0.531 nan 8.280 nan 0.000 0.495 107 A N 1.364 123.940 122.820 -0.406 0.000 1.842 107 A HA -0.167 4.153 4.320 0.000 0.000 0.217 107 A C -0.034 177.208 177.584 -0.570 0.000 1.206 107 A CA 2.202 53.845 52.037 -0.655 0.000 0.630 107 A CB -1.659 16.558 19.000 -1.305 0.000 0.839 107 A HN 0.419 nan 8.150 nan 0.000 0.447 108 P HA -0.183 nan 4.420 nan 0.000 0.216 108 P C 1.462 178.561 177.300 -0.334 0.000 1.150 108 P CA 1.407 64.248 63.100 -0.432 0.000 0.837 108 P CB -0.194 31.271 31.700 -0.392 0.000 0.786 109 Y N 1.109 121.115 120.300 -0.491 0.000 2.097 109 Y HA -0.225 4.326 4.550 0.000 0.000 0.282 109 Y C 2.052 177.654 175.900 -0.497 0.000 1.152 109 Y CA 1.788 59.530 58.100 -0.597 0.000 1.136 109 Y CB -1.055 36.791 38.460 -1.023 0.000 0.975 109 Y HN -0.169 nan 8.280 nan 0.000 0.498 110 V N -0.923 118.685 119.914 -0.510 0.000 2.667 110 V HA -0.137 3.983 4.120 0.000 0.000 0.252 110 V C 2.208 178.124 176.094 -0.296 0.000 1.065 110 V CA 1.969 64.010 62.300 -0.430 0.000 1.083 110 V CB -0.897 30.777 31.823 -0.247 0.000 0.692 110 V HN 0.389 nan 8.190 nan 0.000 0.468 111 K N 0.606 120.847 120.400 -0.265 0.000 2.057 111 K HA -0.221 4.099 4.320 0.000 0.000 0.207 111 K C 1.794 178.288 176.600 -0.177 0.000 1.049 111 K CA 2.197 58.374 56.287 -0.182 0.000 0.931 111 K CB -0.255 32.139 32.500 -0.177 0.000 0.714 111 K HN 0.514 nan 8.250 nan 0.000 0.440 112 D N 0.423 120.674 120.400 -0.247 0.000 2.097 112 D HA -0.138 4.503 4.640 0.000 0.000 0.197 112 D C 1.744 177.925 176.300 -0.200 0.000 0.984 112 D CA 1.141 55.013 54.000 -0.213 0.000 0.826 112 D CB -0.031 40.623 40.800 -0.244 0.000 0.973 112 D HN 0.224 nan 8.370 nan 0.000 0.460 113 K N 0.412 120.617 120.400 -0.325 0.000 2.148 113 K HA -0.025 4.295 4.320 0.000 0.000 0.204 113 K C 1.900 178.459 176.600 -0.068 0.000 1.050 113 K CA 1.036 57.173 56.287 -0.250 0.000 0.942 113 K CB 0.014 32.243 32.500 -0.452 0.000 0.724 113 K HN 0.045 nan 8.250 nan 0.000 0.446 114 A N 1.281 124.060 122.820 -0.068 0.000 1.930 114 A HA -0.157 4.163 4.320 0.000 0.000 0.217 114 A C 1.751 179.406 177.584 0.119 0.000 1.175 114 A CA 1.459 53.536 52.037 0.066 0.000 0.627 114 A CB -0.345 18.668 19.000 0.022 0.000 0.815 114 A HN 0.442 nan 8.150 nan 0.000 0.443 115 E N -0.129 120.099 120.200 0.046 0.000 2.072 115 E HA -0.198 4.152 4.350 0.000 0.000 0.191 115 E C 1.949 178.625 176.600 0.127 0.000 0.985 115 E CA 1.362 57.801 56.400 0.065 0.000 0.801 115 E CB -0.200 29.507 29.700 0.011 0.000 0.750 115 E HN 0.748 nan 8.360 nan 0.000 0.452 116 E N 0.489 120.750 120.200 0.101 0.000 2.110 116 E HA -0.176 4.174 4.350 0.000 0.000 0.193 116 E C 1.742 178.534 176.600 0.319 0.000 0.988 116 E CA 0.780 57.261 56.400 0.136 0.000 0.804 116 E CB -0.245 29.501 29.700 0.076 0.000 0.745 116 E HN 0.432 nan 8.360 nan 0.000 0.458 117 W N 1.895 123.236 121.300 0.068 0.000 2.355 117 W HA -0.207 4.453 4.660 0.000 0.000 0.309 117 W C 1.886 178.473 176.519 0.113 0.000 1.206 117 W CA 0.924 58.321 57.345 0.086 0.000 1.284 117 W CB 0.079 29.560 29.460 0.036 0.000 1.145 117 W HN -0.031 nan 8.180 nan 0.000 0.502 118 R N -0.887 119.661 120.500 0.080 0.000 2.148 118 R HA -0.173 4.167 4.340 0.000 0.000 0.223 118 R C 2.094 178.398 176.300 0.007 0.000 1.088 118 R CA 1.361 57.401 56.100 -0.100 0.000 0.985 118 R CB -1.049 29.229 30.300 -0.036 0.000 0.880 118 R HN 0.328 nan 8.270 nan 0.000 0.451 119 Y N 1.832 122.142 120.300 0.016 0.000 2.163 119 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 119 Y C 2.324 178.294 175.900 0.116 0.000 1.136 119 Y CA 1.808 59.944 58.100 0.060 0.000 1.147 119 Y CB -0.173 38.334 38.460 0.077 0.000 0.987 119 Y HN -0.109 nan 8.280 nan 0.000 0.509 120 T N -0.129 114.679 114.554 0.424 0.000 2.684 120 T HA -0.252 4.098 4.350 0.000 0.000 0.267 120 T C 1.391 176.120 174.700 0.048 0.000 1.036 120 T CA 1.876 64.215 62.100 0.399 0.000 1.148 120 T CB -0.539 68.645 68.868 0.527 0.000 0.863 120 T HN 0.522 nan 8.240 nan 0.000 0.436 121 D N 0.375 120.665 120.400 -0.183 0.000 2.117 121 D HA -0.083 4.557 4.640 0.000 0.000 0.197 121 D C 2.386 178.549 176.300 -0.227 0.000 0.987 121 D CA 1.014 54.821 54.000 -0.323 0.000 0.829 121 D CB 0.061 40.554 40.800 -0.511 0.000 0.961 121 D HN 0.250 nan 8.370 nan 0.000 0.460 122 R N -0.899 119.488 120.500 -0.188 0.000 2.075 122 R HA -0.071 4.269 4.340 0.000 0.000 0.232 122 R C 2.260 178.435 176.300 -0.209 0.000 1.126 122 R CA 1.047 57.033 56.100 -0.189 0.000 0.963 122 R CB -0.585 29.597 30.300 -0.197 0.000 0.858 122 R HN 0.284 nan 8.270 nan 0.000 0.435 123 F N 2.006 121.727 119.950 -0.381 0.000 2.091 123 F HA -0.211 4.316 4.527 0.000 0.000 0.299 123 F C 1.840 177.389 175.800 -0.418 0.000 1.103 123 F CA 1.538 59.258 58.000 -0.465 0.000 1.228 123 F CB -0.317 38.233 39.000 -0.750 0.000 0.984 123 F HN -0.100 nan 8.300 nan 0.000 0.477 124 L N -0.167 120.693 121.223 -0.604 0.000 2.131 124 L HA -0.222 4.118 4.340 0.000 0.000 0.210 124 L C 2.472 179.157 176.870 -0.309 0.000 1.092 124 L CA 1.384 55.771 54.840 -0.755 0.000 0.759 124 L CB -0.887 40.686 42.059 -0.810 0.000 0.903 124 L HN 0.284 nan 8.230 nan 0.000 0.435 125 Q N -0.358 119.307 119.800 -0.223 0.000 2.230 125 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 125 Q C 2.264 178.197 176.000 -0.111 0.000 0.963 125 Q CA 1.142 56.884 55.803 -0.101 0.000 0.866 125 Q CB -0.069 28.607 28.738 -0.103 0.000 0.931 125 Q HN 0.605 nan 8.270 nan 0.000 0.452 126 G N -0.118 108.565 108.800 -0.194 0.000 2.395 126 G HA2 -0.269 3.692 3.960 0.000 0.000 0.214 126 G HA3 -0.269 3.692 3.960 0.000 0.000 0.214 126 G C 1.170 175.960 174.900 -0.183 0.000 1.177 126 G CA 0.288 45.281 45.100 -0.178 0.000 0.794 126 G HN 0.343 nan 8.290 nan 0.000 0.532 127 Y N 2.888 122.924 120.300 -0.440 0.000 2.114 127 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 127 Y C 3.185 179.003 175.900 -0.137 0.000 1.165 127 Y CA 2.519 60.392 58.100 -0.379 0.000 1.148 127 Y CB -0.181 37.883 38.460 -0.660 0.000 0.972 127 Y HN 0.324 nan 8.280 nan 0.000 0.504 128 S N 0.077 115.880 115.700 0.171 0.000 2.383 128 S HA -0.148 4.322 4.470 0.000 0.000 0.227 128 S C 2.157 176.720 174.600 -0.061 0.000 1.026 128 S CA 0.853 59.109 58.200 0.094 0.000 0.981 128 S CB -1.028 62.292 63.200 0.200 0.000 0.818 128 S HN 0.519 nan 8.310 nan 0.000 0.472 129 A N 1.400 124.181 122.820 -0.066 0.000 2.016 129 A HA 0.052 4.372 4.320 0.000 0.000 0.217 129 A C 1.812 179.328 177.584 -0.113 0.000 1.162 129 A CA 1.378 53.367 52.037 -0.081 0.000 0.662 129 A CB -0.655 18.303 19.000 -0.070 0.000 0.812 129 A HN 0.492 nan 8.150 nan 0.000 0.450 130 D N -1.143 119.161 120.400 -0.159 0.000 2.340 130 D HA 0.229 4.869 4.640 0.000 0.000 0.220 130 D C 1.289 177.461 176.300 -0.212 0.000 1.039 130 D CA 0.901 54.798 54.000 -0.172 0.000 0.866 130 D CB -0.251 40.439 40.800 -0.184 0.000 0.913 130 D HN 0.440 nan 8.370 nan 0.000 0.523 131 G N 1.178 109.835 108.800 -0.238 0.000 2.296 131 G HA2 -0.412 3.548 3.960 0.000 0.000 0.282 131 G HA3 -0.412 3.548 3.960 0.000 0.000 0.282 131 G C 0.994 175.707 174.900 -0.312 0.000 1.014 131 G CA 0.735 45.693 45.100 -0.237 0.000 0.812 131 G HN 0.446 nan 8.290 nan 0.000 0.508 132 Q N -1.171 118.305 119.800 -0.540 0.000 2.291 132 Q HA -0.036 4.304 4.340 0.000 0.000 0.206 132 Q C 2.576 178.345 176.000 -0.384 0.000 0.976 132 Q CA 1.177 56.660 55.803 -0.532 0.000 0.875 132 Q CB -0.086 28.202 28.738 -0.751 0.000 0.927 132 Q HN 0.696 nan 8.270 nan 0.000 0.450 133 I N 1.094 121.428 120.570 -0.392 0.000 2.530 133 I HA -0.270 3.900 4.170 0.000 0.000 0.257 133 I C 1.775 177.894 176.117 0.003 0.000 1.179 133 I CA 1.311 62.603 61.300 -0.014 0.000 1.440 133 I CB -0.073 37.950 38.000 0.038 0.000 1.087 133 I HN 0.032 nan 8.210 nan 0.000 0.440 134 R N 0.498 120.963 120.500 -0.058 0.000 2.127 134 R HA -0.051 4.290 4.340 0.000 0.000 0.238 134 R C 1.711 178.012 176.300 0.001 0.000 1.134 134 R CA 1.275 57.358 56.100 -0.027 0.000 0.975 134 R CB -0.494 29.775 30.300 -0.052 0.000 0.865 134 R HN 0.458 nan 8.270 nan 0.000 0.447 135 A N 0.415 123.234 122.820 -0.002 0.000 2.476 135 A HA 0.171 4.491 4.320 0.000 0.000 0.263 135 A C 0.351 177.967 177.584 0.054 0.000 1.342 135 A CA -0.231 51.814 52.037 0.013 0.000 0.926 135 A CB -0.119 18.876 19.000 -0.009 0.000 1.019 135 A HN 0.143 nan 8.150 nan 0.000 0.515 136 M N 1.098 120.757 119.600 0.099 0.000 2.205 136 M HA 0.228 4.708 4.480 0.000 0.000 0.344 136 M C -0.380 176.036 176.300 0.193 0.000 1.085 136 M CA -0.660 54.739 55.300 0.165 0.000 1.001 136 M CB 0.795 33.536 32.600 0.235 0.000 1.626 136 M HN 0.326 nan 8.290 nan 0.000 0.442 137 N N 6.117 124.953 118.700 0.228 0.000 2.414 137 N HA 0.014 4.754 4.740 0.000 0.000 0.268 137 N C -2.105 173.607 175.510 0.337 0.000 1.286 137 N CA -0.652 52.565 53.050 0.277 0.000 0.896 137 N CB 1.002 39.720 38.487 0.386 0.000 1.093 137 N HN 0.449 nan 8.380 nan 0.000 0.480 138 P HA -0.117 nan 4.420 nan 0.000 0.216 138 P C 1.074 178.548 177.300 0.290 0.000 1.153 138 P CA 1.550 64.798 63.100 0.247 0.000 0.858 138 P CB 0.239 32.048 31.700 0.181 0.000 0.789 139 T N -1.396 113.348 114.554 0.317 0.000 2.668 139 T HA -0.192 4.158 4.350 0.000 0.000 0.262 139 T C 1.427 176.409 174.700 0.470 0.000 1.045 139 T CA 1.034 63.350 62.100 0.360 0.000 1.152 139 T CB -1.138 67.951 68.868 0.368 0.000 0.864 139 T HN 0.267 nan 8.240 nan 0.000 0.419 140 W N 3.281 124.738 121.300 0.261 0.000 2.305 140 W HA -0.217 4.443 4.660 0.000 0.000 0.308 140 W C 2.349 179.046 176.519 0.296 0.000 1.226 140 W CA 1.690 59.115 57.345 0.134 0.000 1.253 140 W CB -0.408 28.962 29.460 -0.150 0.000 1.146 140 W HN 0.208 nan 8.180 nan 0.000 0.507 141 R N 0.624 121.378 120.500 0.423 0.000 2.064 141 R HA -0.161 4.179 4.340 0.000 0.000 0.228 141 R C 1.895 178.389 176.300 0.323 0.000 1.144 141 R CA 2.174 58.491 56.100 0.361 0.000 0.932 141 R CB -0.954 29.582 30.300 0.394 0.000 0.833 141 R HN -0.035 nan 8.270 nan 0.000 0.429 142 D N -0.129 120.443 120.400 0.286 0.000 2.264 142 D HA -0.110 4.530 4.640 0.000 0.000 0.208 142 D C 1.424 177.769 176.300 0.074 0.000 0.966 142 D CA 0.942 55.035 54.000 0.155 0.000 0.864 142 D CB 0.240 41.114 40.800 0.122 0.000 0.933 142 D HN 0.360 nan 8.370 nan 0.000 0.499 143 E N -0.840 119.442 120.200 0.138 0.000 2.306 143 E HA 0.067 4.417 4.350 0.000 0.000 0.201 143 E C 1.692 178.250 176.600 -0.070 0.000 0.874 143 E CA 0.108 56.516 56.400 0.014 0.000 0.972 143 E CB -0.038 29.681 29.700 0.032 0.000 0.957 143 E HN 0.231 nan 8.360 nan 0.000 0.492 144 F N 0.060 119.983 119.950 -0.044 0.000 2.530 144 F HA 0.109 4.636 4.527 0.000 0.000 0.292 144 F C 2.102 177.871 175.800 -0.052 0.000 1.109 144 F CA 0.201 58.133 58.000 -0.112 0.000 1.450 144 F CB 0.063 38.608 39.000 -0.759 0.000 1.114 144 F HN -0.031 nan 8.300 nan 0.000 0.560 145 I N 0.073 120.637 120.570 -0.010 0.000 2.494 145 I HA -0.106 4.064 4.170 0.000 0.000 0.250 145 I C 2.153 178.469 176.117 0.332 0.000 1.112 145 I CA 0.968 62.378 61.300 0.183 0.000 1.438 145 I CB -0.531 37.550 38.000 0.136 0.000 1.111 145 I HN 0.016 nan 8.210 nan 0.000 0.431 146 N N 0.109 118.956 118.700 0.245 0.000 2.135 146 N HA -0.171 4.569 4.740 0.000 0.000 0.186 146 N C 2.101 177.645 175.510 0.056 0.000 1.027 146 N CA 1.413 54.565 53.050 0.170 0.000 0.849 146 N CB 0.024 38.498 38.487 -0.022 0.000 1.002 146 N HN 0.157 nan 8.380 nan 0.000 0.425 147 R N -1.364 119.119 120.500 -0.029 0.000 2.041 147 R HA -0.002 4.338 4.340 0.000 0.000 0.221 147 R C 1.844 178.065 176.300 -0.133 0.000 1.196 147 R CA 1.068 57.048 56.100 -0.200 0.000 0.969 147 R CB -0.518 29.481 30.300 -0.502 0.000 0.858 147 R HN 0.257 nan 8.270 nan 0.000 0.444 148 Y N -0.582 119.850 120.300 0.220 0.000 2.200 148 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 148 Y C 2.261 178.546 175.900 0.642 0.000 1.137 148 Y CA 1.414 59.795 58.100 0.468 0.000 1.163 148 Y CB -0.483 38.196 38.460 0.365 0.000 0.988 148 Y HN 0.361 nan 8.280 nan 0.000 0.518 149 W N 0.880 122.418 121.300 0.397 0.000 2.409 149 W HA -0.097 4.563 4.660 0.000 0.000 0.299 149 W C 2.144 178.687 176.519 0.039 0.000 1.203 149 W CA 1.266 58.566 57.345 -0.075 0.000 1.298 149 W CB -0.492 28.806 29.460 -0.270 0.000 1.127 149 W HN 0.164 nan 8.180 nan 0.000 0.528 150 G N 0.630 109.485 108.800 0.092 0.000 2.450 150 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 150 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 150 G C 1.582 176.473 174.900 -0.016 0.000 1.130 150 G CA 1.290 46.363 45.100 -0.046 0.000 0.760 150 G HN 0.359 nan 8.290 nan 0.000 0.557 151 A N 0.158 123.055 122.820 0.129 0.000 2.016 151 A HA 0.205 4.525 4.320 0.000 0.000 0.217 151 A C 2.009 179.590 177.584 -0.004 0.000 1.162 151 A CA 1.004 53.175 52.037 0.224 0.000 0.662 151 A CB -0.423 18.780 19.000 0.338 0.000 0.812 151 A HN 0.378 nan 8.150 nan 0.000 0.450 152 F N 0.724 120.473 119.950 -0.335 0.000 2.546 152 F HA -0.067 4.460 4.527 0.000 0.000 0.298 152 F C 1.649 177.051 175.800 -0.664 0.000 1.120 152 F CA 0.784 58.428 58.000 -0.594 0.000 1.456 152 F CB -0.174 38.513 39.000 -0.522 0.000 1.088 152 F HN 0.281 nan 8.300 nan 0.000 0.572 153 L N -0.723 120.092 121.223 -0.680 0.000 2.042 153 L HA -0.258 4.083 4.340 0.000 0.000 0.210 153 L C 1.957 178.268 176.870 -0.932 0.000 1.076 153 L CA 1.875 56.215 54.840 -0.833 0.000 0.749 153 L CB -0.657 40.901 42.059 -0.836 0.000 0.893 153 L HN 0.070 nan 8.230 nan 0.000 0.432 154 F N 0.164 119.548 119.950 -0.944 0.000 2.407 154 F HA -0.133 4.394 4.527 0.000 0.000 0.299 154 F C 2.508 177.629 175.800 -1.132 0.000 1.097 154 F CA 1.125 58.480 58.000 -1.075 0.000 1.422 154 F CB -0.951 37.011 39.000 -1.729 0.000 1.067 154 F HN 0.288 nan 8.300 nan 0.000 0.539 155 N N 0.888 118.867 118.700 -1.202 0.000 2.062 155 N HA -0.180 4.561 4.740 0.000 0.000 0.191 155 N C 1.795 177.016 175.510 -0.482 0.000 1.042 155 N CA 1.560 54.181 53.050 -0.715 0.000 0.845 155 N CB -0.023 38.060 38.487 -0.673 0.000 1.024 155 N HN 0.142 nan 8.380 nan 0.000 0.424 156 E N 0.385 120.138 120.200 -0.745 0.000 2.070 156 E HA -0.218 4.133 4.350 0.000 0.000 0.197 156 E C 1.840 178.293 176.600 -0.246 0.000 1.004 156 E CA 0.889 57.021 56.400 -0.446 0.000 0.805 156 E CB -0.928 28.471 29.700 -0.502 0.000 0.744 156 E HN 0.542 nan 8.360 nan 0.000 0.451 157 Y N 1.340 121.389 120.300 -0.419 0.000 2.151 157 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 157 Y C 2.362 178.144 175.900 -0.197 0.000 1.166 157 Y CA 2.091 60.016 58.100 -0.291 0.000 1.163 157 Y CB -0.677 37.542 38.460 -0.402 0.000 0.974 157 Y HN 0.053 nan 8.280 nan 0.000 0.511 158 G N -0.003 108.667 108.800 -0.217 0.000 2.408 158 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 158 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 158 G C 1.607 176.286 174.900 -0.369 0.000 1.150 158 G CA 1.015 45.938 45.100 -0.295 0.000 0.776 158 G HN 0.458 nan 8.290 nan 0.000 0.542 159 L N -0.365 120.756 121.223 -0.170 0.000 2.291 159 L HA 0.080 4.421 4.340 0.000 0.000 0.214 159 L C 2.479 179.335 176.870 -0.024 0.000 1.120 159 L CA 0.488 55.273 54.840 -0.091 0.000 0.799 159 L CB -0.393 41.688 42.059 0.038 0.000 0.925 159 L HN 0.293 nan 8.230 nan 0.000 0.446 160 F N 1.761 121.554 119.950 -0.261 0.000 2.074 160 F HA -0.146 4.381 4.527 0.000 0.000 0.293 160 F C 2.004 177.624 175.800 -0.301 0.000 1.116 160 F CA 1.704 59.575 58.000 -0.216 0.000 1.212 160 F CB -0.608 38.157 39.000 -0.393 0.000 0.998 160 F HN 0.007 nan 8.300 nan 0.000 0.471 161 N N 0.634 118.525 118.700 -1.349 0.000 2.348 161 N HA -0.099 4.641 4.740 0.000 0.000 0.185 161 N C 1.703 176.502 175.510 -1.186 0.000 1.019 161 N CA 1.076 53.141 53.050 -1.641 0.000 0.880 161 N CB -0.421 36.727 38.487 -2.231 0.000 0.965 161 N HN 0.460 nan 8.380 nan 0.000 0.437 162 A N -0.466 121.834 122.820 -0.867 0.000 2.248 162 A HA -0.094 4.226 4.320 0.000 0.000 0.210 162 A C 0.970 178.286 177.584 -0.447 0.000 1.174 162 A CA 1.087 52.830 52.037 -0.489 0.000 0.750 162 A CB -0.494 18.267 19.000 -0.398 0.000 0.780 162 A HN 0.391 nan 8.150 nan 0.000 0.478 163 H N -1.064 117.787 119.070 -0.365 0.000 2.622 163 H HA 0.046 4.603 4.556 0.000 0.000 0.269 163 H C 2.400 177.599 175.328 -0.216 0.000 0.977 163 H CA 0.702 56.631 56.048 -0.197 0.000 1.179 163 H CB 0.315 30.013 29.762 -0.106 0.000 1.458 163 H HN 0.624 nan 8.280 nan 0.000 0.531 164 S N 0.428 115.996 115.700 -0.220 0.000 2.359 164 S HA -0.352 4.119 4.470 0.000 0.000 0.222 164 S C 2.097 176.643 174.600 -0.090 0.000 1.038 164 S CA 1.731 59.832 58.200 -0.164 0.000 1.051 164 S CB -0.301 62.803 63.200 -0.159 0.000 0.944 164 S HN 0.563 nan 8.310 nan 0.000 0.433 165 Q N 1.556 121.309 119.800 -0.080 0.000 2.061 165 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 165 Q C 2.342 178.312 176.000 -0.051 0.000 0.984 165 Q CA 1.696 57.462 55.803 -0.061 0.000 0.846 165 Q CB -1.052 27.641 28.738 -0.075 0.000 0.902 165 Q HN 0.710 nan 8.270 nan 0.000 0.421 166 G N 0.219 109.010 108.800 -0.014 0.000 2.442 166 G HA2 -0.285 3.676 3.960 0.000 0.000 0.219 166 G HA3 -0.285 3.676 3.960 0.000 0.000 0.219 166 G C 1.425 176.223 174.900 -0.169 0.000 1.141 166 G CA 0.880 45.975 45.100 -0.007 0.000 0.763 166 G HN 0.514 nan 8.290 nan 0.000 0.554 167 A N 0.255 123.010 122.820 -0.109 0.000 2.070 167 A HA 0.067 4.388 4.320 0.000 0.000 0.220 167 A C 2.288 179.790 177.584 -0.138 0.000 1.159 167 A CA 2.016 53.970 52.037 -0.139 0.000 0.656 167 A CB -0.230 18.716 19.000 -0.089 0.000 0.800 167 A HN 0.349 nan 8.150 nan 0.000 0.453 168 R N -0.593 119.840 120.500 -0.111 0.000 2.225 168 R HA 0.114 4.455 4.340 0.000 0.000 0.194 168 R C 1.134 177.433 176.300 -0.001 0.000 0.957 168 R CA 1.175 57.255 56.100 -0.033 0.000 1.042 168 R CB -0.016 30.273 30.300 -0.018 0.000 1.004 168 R HN 0.347 nan 8.270 nan 0.000 0.509 169 E N 0.424 120.483 120.200 -0.235 0.000 2.447 169 E HA 0.287 4.637 4.350 0.000 0.000 0.204 169 E C 0.080 175.989 176.600 -1.152 0.000 0.977 169 E CA 0.481 56.638 56.400 -0.404 0.000 0.950 169 E CB 0.316 29.840 29.700 -0.293 0.000 0.975 169 E HN 0.300 nan 8.360 nan 0.000 0.496 170 A N 1.701 123.625 122.820 -1.493 0.000 2.603 170 A HA -0.075 4.245 4.320 0.000 0.000 0.235 170 A C 1.016 177.651 177.584 -1.582 0.000 1.035 170 A CA 0.411 51.188 52.037 -2.100 0.000 0.755 170 A CB -0.067 18.195 19.000 -1.230 0.000 0.954 170 A HN 0.244 nan 8.150 nan 0.000 0.511 171 L N 2.058 122.408 121.223 -1.455 0.000 2.627 171 L HA 0.134 4.475 4.340 0.000 0.000 0.232 171 L C 0.744 177.031 176.870 -0.972 0.000 1.150 171 L CA 0.704 54.852 54.840 -1.153 0.000 0.917 171 L CB -0.987 40.205 42.059 -1.445 0.000 1.104 171 L HN 0.867 nan 8.230 nan 0.000 0.445 172 S N -3.520 111.646 115.700 -0.891 0.000 2.567 172 S HA 0.193 4.663 4.470 0.000 0.000 0.270 172 S C -0.065 174.202 174.600 -0.557 0.000 1.152 172 S CA -0.668 57.021 58.200 -0.852 0.000 0.835 172 S CB 1.456 64.062 63.200 -0.990 0.000 1.115 172 S HN 0.133 nan 8.310 nan 0.000 0.459 173 D N 1.842 122.044 120.400 -0.331 0.000 2.097 173 D HA -0.153 4.487 4.640 0.000 0.000 0.195 173 D C 2.173 178.310 176.300 -0.272 0.000 0.989 173 D CA 1.756 55.607 54.000 -0.249 0.000 0.827 173 D CB -1.068 39.665 40.800 -0.112 0.000 0.966 173 D HN 0.673 nan 8.370 nan 0.000 0.456 174 V N -0.154 119.619 119.914 -0.235 0.000 2.392 174 V HA -0.258 3.862 4.120 0.000 0.000 0.249 174 V C 2.433 178.376 176.094 -0.252 0.000 1.059 174 V CA 2.385 64.527 62.300 -0.265 0.000 1.051 174 V CB -1.910 29.761 31.823 -0.252 0.000 0.658 174 V HN 0.468 nan 8.190 nan 0.000 0.455 175 T N -1.331 113.143 114.554 -0.133 0.000 2.942 175 T HA -0.135 4.215 4.350 0.000 0.000 0.265 175 T C 2.050 176.583 174.700 -0.278 0.000 1.062 175 T CA 1.277 63.379 62.100 0.003 0.000 1.139 175 T CB -0.433 68.501 68.868 0.110 0.000 0.883 175 T HN 0.559 nan 8.240 nan 0.000 0.468 176 R N 0.732 120.996 120.500 -0.392 0.000 2.092 176 R HA 0.002 4.342 4.340 0.000 0.000 0.231 176 R C 2.190 178.191 176.300 -0.498 0.000 1.119 176 R CA 1.175 57.005 56.100 -0.449 0.000 0.970 176 R CB -0.481 29.550 30.300 -0.448 0.000 0.864 176 R HN 0.346 nan 8.270 nan 0.000 0.440 177 V N 0.223 119.819 119.914 -0.531 0.000 2.283 177 V HA -0.182 3.939 4.120 0.000 0.000 0.243 177 V C 2.278 177.737 176.094 -1.058 0.000 1.039 177 V CA 1.970 63.792 62.300 -0.797 0.000 1.016 177 V CB -0.413 31.037 31.823 -0.621 0.000 0.650 177 V HN 0.348 nan 8.190 nan 0.000 0.449 178 S N 0.079 115.332 115.700 -0.745 0.000 2.365 178 S HA -0.242 4.229 4.470 0.000 0.000 0.225 178 S C 1.910 175.611 174.600 -1.497 0.000 1.039 178 S CA 2.072 59.784 58.200 -0.812 0.000 1.033 178 S CB -0.484 62.459 63.200 -0.427 0.000 0.887 178 S HN 0.415 nan 8.310 nan 0.000 0.447 179 L N 1.540 122.012 121.223 -1.251 0.000 2.046 179 L HA -0.034 4.306 4.340 0.000 0.000 0.208 179 L C 2.356 178.976 176.870 -0.417 0.000 1.077 179 L CA 1.947 56.255 54.840 -0.886 0.000 0.747 179 L CB -0.932 40.905 42.059 -0.371 0.000 0.896 179 L HN 0.270 nan 8.230 nan 0.000 0.432 180 A N -1.289 121.259 122.820 -0.454 0.000 1.969 180 A HA -0.172 4.148 4.320 0.000 0.000 0.218 180 A C 2.238 179.756 177.584 -0.109 0.000 1.169 180 A CA 1.608 53.483 52.037 -0.270 0.000 0.635 180 A CB -0.985 17.804 19.000 -0.352 0.000 0.810 180 A HN 0.526 nan 8.150 nan 0.000 0.445 181 F N -1.892 117.828 119.950 -0.384 0.000 2.206 181 F HA -0.197 4.330 4.527 0.000 0.000 0.298 181 F C 2.224 178.026 175.800 0.003 0.000 1.090 181 F CA 0.046 57.834 58.000 -0.353 0.000 1.323 181 F CB -0.213 38.461 39.000 -0.545 0.000 1.028 181 F HN 0.339 nan 8.300 nan 0.000 0.492 182 W N 0.709 122.023 121.300 0.024 0.000 2.363 182 W HA -0.041 4.619 4.660 0.000 0.000 0.296 182 W C 2.479 178.869 176.519 -0.214 0.000 1.212 182 W CA 1.032 58.315 57.345 -0.103 0.000 1.260 182 W CB -1.798 27.571 29.460 -0.151 0.000 1.131 182 W HN -0.032 nan 8.180 nan 0.000 0.530 183 G N -0.793 107.887 108.800 -0.201 0.000 2.394 183 G HA2 -0.251 3.710 3.960 0.000 0.000 0.215 183 G HA3 -0.251 3.710 3.960 0.000 0.000 0.215 183 G C 1.460 176.493 174.900 0.221 0.000 1.165 183 G CA 0.477 45.416 45.100 -0.269 0.000 0.784 183 G HN 0.103 nan 8.290 nan 0.000 0.535 184 F N 1.924 121.913 119.950 0.065 0.000 2.171 184 F HA -0.016 4.511 4.527 0.000 0.000 0.300 184 F C 2.158 177.923 175.800 -0.059 0.000 1.090 184 F CA 1.411 59.420 58.000 0.015 0.000 1.293 184 F CB -0.098 38.962 39.000 0.100 0.000 1.013 184 F HN 0.082 nan 8.300 nan 0.000 0.486 185 D N -0.177 120.257 120.400 0.057 0.000 2.144 185 D HA -0.139 4.502 4.640 0.000 0.000 0.199 185 D C 2.273 178.550 176.300 -0.038 0.000 0.984 185 D CA 0.900 54.834 54.000 -0.110 0.000 0.834 185 D CB -0.087 40.659 40.800 -0.091 0.000 0.955 185 D HN 0.109 nan 8.370 nan 0.000 0.465 186 K N 0.359 120.759 120.400 0.000 0.000 2.025 186 K HA -0.073 4.247 4.320 0.000 0.000 0.207 186 K C 2.168 178.657 176.600 -0.184 0.000 1.049 186 K CA 0.282 56.567 56.287 -0.003 0.000 0.933 186 K CB -0.568 31.989 32.500 0.096 0.000 0.714 186 K HN 0.210 nan 8.250 nan 0.000 0.438 187 I N 2.092 122.418 120.570 -0.407 0.000 2.361 187 I HA -0.258 3.912 4.170 0.000 0.000 0.251 187 I C 1.883 177.692 176.117 -0.513 0.000 1.133 187 I CA 1.536 62.437 61.300 -0.665 0.000 1.413 187 I CB -0.299 36.916 38.000 -1.308 0.000 1.073 187 I HN 0.106 nan 8.210 nan 0.000 0.424 188 D N 0.761 120.869 120.400 -0.487 0.000 2.088 188 D HA -0.230 4.410 4.640 0.000 0.000 0.191 188 D C 2.183 178.351 176.300 -0.220 0.000 0.992 188 D CA 2.263 56.034 54.000 -0.380 0.000 0.831 188 D CB -0.323 40.309 40.800 -0.280 0.000 0.973 188 D HN 0.474 nan 8.370 nan 0.000 0.447 189 I N 0.862 121.374 120.570 -0.097 0.000 2.145 189 I HA -0.341 3.830 4.170 0.000 0.000 0.244 189 I C 2.611 178.589 176.117 -0.231 0.000 1.075 189 I CA 1.408 62.658 61.300 -0.084 0.000 1.332 189 I CB -0.454 37.539 38.000 -0.011 0.000 1.033 189 I HN 0.023 nan 8.210 nan 0.000 0.410 190 A N 0.390 123.027 122.820 -0.305 0.000 1.892 190 A HA -0.294 4.027 4.320 0.000 0.000 0.218 190 A C 2.263 179.605 177.584 -0.403 0.000 1.188 190 A CA 1.961 53.752 52.037 -0.409 0.000 0.631 190 A CB -0.758 18.016 19.000 -0.376 0.000 0.822 190 A HN 0.549 nan 8.150 nan 0.000 0.447 191 Q N -1.383 118.202 119.800 -0.359 0.000 2.224 191 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 191 Q C 2.044 177.862 176.000 -0.303 0.000 0.970 191 Q CA 1.204 56.807 55.803 -0.333 0.000 0.865 191 Q CB -0.231 28.302 28.738 -0.342 0.000 0.922 191 Q HN 0.543 nan 8.270 nan 0.000 0.445 192 M N 0.022 119.444 119.600 -0.297 0.000 2.254 192 M HA -0.062 4.418 4.480 0.000 0.000 0.265 192 M C 2.072 178.073 176.300 -0.497 0.000 1.066 192 M CA 1.214 56.295 55.300 -0.364 0.000 1.123 192 M CB -0.467 32.003 32.600 -0.216 0.000 1.388 192 M HN 0.257 nan 8.290 nan 0.000 0.425 193 I N -0.143 120.207 120.570 -0.367 0.000 2.315 193 I HA -0.292 3.878 4.170 0.000 0.000 0.248 193 I C 2.502 178.467 176.117 -0.254 0.000 1.117 193 I CA 1.113 62.218 61.300 -0.324 0.000 1.404 193 I CB -0.401 37.242 38.000 -0.596 0.000 1.071 193 I HN 0.279 nan 8.210 nan 0.000 0.419 194 Q N 1.219 120.851 119.800 -0.279 0.000 2.230 194 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 194 Q C 1.978 177.909 176.000 -0.116 0.000 0.963 194 Q CA 1.400 57.092 55.803 -0.186 0.000 0.866 194 Q CB -0.302 28.300 28.738 -0.227 0.000 0.931 194 Q HN 0.468 nan 8.270 nan 0.000 0.452 195 L N 0.477 121.592 121.223 -0.179 0.000 2.017 195 L HA -0.124 4.217 4.340 0.000 0.000 0.208 195 L C 2.252 179.096 176.870 -0.044 0.000 1.073 195 L CA 2.349 57.130 54.840 -0.099 0.000 0.745 195 L CB -0.564 41.417 42.059 -0.130 0.000 0.894 195 L HN 0.430 nan 8.230 nan 0.000 0.432 196 E N -0.495 119.592 120.200 -0.188 0.000 2.051 196 E HA -0.271 4.079 4.350 0.000 0.000 0.192 196 E C 2.304 178.983 176.600 0.132 0.000 0.991 196 E CA 1.335 57.764 56.400 0.048 0.000 0.799 196 E CB -0.119 29.625 29.700 0.073 0.000 0.748 196 E HN 0.476 nan 8.360 nan 0.000 0.449 197 R N -0.365 120.203 120.500 0.113 0.000 2.096 197 R HA -0.082 4.259 4.340 0.000 0.000 0.235 197 R C 2.496 178.887 176.300 0.152 0.000 1.127 197 R CA 1.073 57.297 56.100 0.206 0.000 0.968 197 R CB -0.387 30.071 30.300 0.263 0.000 0.861 197 R HN 0.283 nan 8.270 nan 0.000 0.440 198 G N 0.365 109.235 108.800 0.118 0.000 2.421 198 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 198 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 198 G C 1.124 176.099 174.900 0.126 0.000 1.143 198 G CA 0.052 45.222 45.100 0.118 0.000 0.784 198 G HN 0.195 nan 8.290 nan 0.000 0.541 199 F N 1.388 121.316 119.950 -0.037 0.000 2.060 199 F HA 0.081 4.608 4.527 0.000 0.000 0.295 199 F C 2.509 178.225 175.800 -0.140 0.000 1.120 199 F CA 0.933 58.903 58.000 -0.049 0.000 1.205 199 F CB -0.642 38.351 39.000 -0.011 0.000 0.986 199 F HN 0.023 nan 8.300 nan 0.000 0.470 200 L N 0.182 121.226 121.223 -0.298 0.000 2.051 200 L HA -0.330 4.010 4.340 0.000 0.000 0.214 200 L C 2.732 179.195 176.870 -0.679 0.000 1.076 200 L CA 1.486 55.911 54.840 -0.691 0.000 0.758 200 L CB -1.274 40.050 42.059 -1.226 0.000 0.890 200 L HN 0.302 nan 8.230 nan 0.000 0.433 201 A N -0.235 122.311 122.820 -0.456 0.000 1.940 201 A HA -0.241 4.080 4.320 0.000 0.000 0.219 201 A C 2.320 179.871 177.584 -0.056 0.000 1.176 201 A CA 1.885 53.908 52.037 -0.024 0.000 0.631 201 A CB -0.359 18.751 19.000 0.183 0.000 0.814 201 A HN 0.377 nan 8.150 nan 0.000 0.446 202 K N -0.518 119.808 120.400 -0.123 0.000 2.155 202 K HA 0.016 4.336 4.320 0.000 0.000 0.203 202 K C 1.645 178.140 176.600 -0.174 0.000 1.052 202 K CA 1.501 57.721 56.287 -0.113 0.000 0.948 202 K CB -0.223 32.230 32.500 -0.079 0.000 0.728 202 K HN 0.823 nan 8.250 nan 0.000 0.448 203 I N -3.066 117.321 120.570 -0.305 0.000 4.057 203 I HA 0.114 4.284 4.170 0.000 0.000 0.334 203 I C -0.026 175.995 176.117 -0.161 0.000 1.308 203 I CA -0.122 61.020 61.300 -0.263 0.000 1.125 203 I CB 0.936 38.694 38.000 -0.404 0.000 1.034 203 I HN -0.312 nan 8.210 nan 0.000 0.401 204 V N 5.125 124.957 119.914 -0.136 0.000 2.315 204 V HA 0.366 4.486 4.120 0.000 0.000 0.265 204 V C -2.291 173.842 176.094 0.064 0.000 1.019 204 V CA -1.461 60.822 62.300 -0.028 0.000 0.824 204 V CB 0.622 32.430 31.823 -0.025 0.000 1.072 204 V HN 0.147 nan 8.190 nan 0.000 0.448 205 P HA 0.090 nan 4.420 nan 0.000 0.261 205 P C 0.992 178.350 177.300 0.097 0.000 1.173 205 P CA 1.620 64.758 63.100 0.062 0.000 0.760 205 P CB 0.915 32.636 31.700 0.035 0.000 0.783 206 G N 2.427 111.289 108.800 0.103 0.000 2.195 206 G HA2 -0.256 3.705 3.960 0.000 0.000 0.224 206 G HA3 -0.256 3.705 3.960 0.000 0.000 0.224 206 G C -0.239 174.734 174.900 0.122 0.000 0.990 206 G CA -0.322 44.834 45.100 0.092 0.000 0.639 206 G HN 0.551 nan 8.290 nan 0.000 0.514 207 F N 2.720 122.683 119.950 0.022 0.000 2.424 207 F HA 0.566 5.093 4.527 0.000 0.000 0.356 207 F C 0.023 175.837 175.800 0.023 0.000 1.110 207 F CA -0.871 57.146 58.000 0.028 0.000 1.161 207 F CB 0.900 39.919 39.000 0.032 0.000 1.115 207 F HN 0.001 nan 8.300 nan 0.000 0.507 208 D N 5.141 125.459 120.400 -0.137 0.000 2.249 208 D HA 0.042 4.682 4.640 0.000 0.000 0.246 208 D C 0.712 177.024 176.300 0.021 0.000 1.114 208 D CA -0.063 53.919 54.000 -0.030 0.000 0.854 208 D CB 1.359 42.100 40.800 -0.098 0.000 1.132 208 D HN 0.816 nan 8.370 nan 0.000 0.461 209 E N 1.441 121.743 120.200 0.169 0.000 2.435 209 E HA -0.026 4.324 4.350 0.000 0.000 0.195 209 E C 0.609 177.258 176.600 0.081 0.000 1.029 209 E CA -0.324 56.197 56.400 0.201 0.000 0.865 209 E CB 0.181 29.986 29.700 0.174 0.000 0.833 209 E HN 0.151 nan 8.360 nan 0.000 0.510 210 S N 1.123 116.844 115.700 0.035 0.000 2.573 210 S HA -0.069 4.401 4.470 0.000 0.000 0.297 210 S C 1.194 175.801 174.600 0.011 0.000 1.280 210 S CA 0.592 58.800 58.200 0.013 0.000 1.061 210 S CB 0.842 64.040 63.200 -0.002 0.000 0.812 210 S HN 0.441 nan 8.310 nan 0.000 0.500 211 T N 3.345 117.914 114.554 0.025 0.000 3.085 211 T HA 0.127 4.478 4.350 0.000 0.000 0.263 211 T C 1.965 176.707 174.700 0.071 0.000 1.127 211 T CA 0.645 62.789 62.100 0.073 0.000 1.103 211 T CB -0.557 68.378 68.868 0.112 0.000 0.921 211 T HN 0.774 nan 8.240 nan 0.000 0.510 212 A N 2.141 124.975 122.820 0.023 0.000 1.873 212 A HA -0.172 4.148 4.320 0.000 0.000 0.219 212 A C 2.541 180.110 177.584 -0.024 0.000 1.269 212 A CA 2.551 54.587 52.037 -0.003 0.000 0.671 212 A CB -1.504 17.487 19.000 -0.016 0.000 0.842 212 A HN 0.410 nan 8.150 nan 0.000 0.460 213 V N 0.590 120.480 119.914 -0.040 0.000 2.220 213 V HA -0.206 3.914 4.120 0.000 0.000 0.246 213 V C 0.078 176.138 176.094 -0.057 0.000 1.049 213 V CA 2.658 64.919 62.300 -0.065 0.000 1.003 213 V CB -1.916 29.848 31.823 -0.098 0.000 0.634 213 V HN 0.430 nan 8.190 nan 0.000 0.444 214 P HA -0.179 nan 4.420 nan 0.000 0.216 214 P C 1.668 178.957 177.300 -0.018 0.000 1.150 214 P CA 1.540 64.666 63.100 0.044 0.000 0.837 214 P CB -0.022 31.769 31.700 0.151 0.000 0.786 215 K N -0.088 120.251 120.400 -0.101 0.000 2.002 215 K HA -0.135 4.185 4.320 0.000 0.000 0.209 215 K C 2.046 178.498 176.600 -0.247 0.000 1.048 215 K CA 1.618 57.631 56.287 -0.458 0.000 0.930 215 K CB -0.702 31.676 32.500 -0.204 0.000 0.714 215 K HN -0.040 nan 8.250 nan 0.000 0.438 216 A N 0.993 123.741 122.820 -0.119 0.000 1.978 216 A HA -0.200 4.120 4.320 0.000 0.000 0.220 216 A C 1.911 179.463 177.584 -0.053 0.000 1.170 216 A CA 1.976 53.966 52.037 -0.079 0.000 0.636 216 A CB -0.530 18.433 19.000 -0.062 0.000 0.810 216 A HN 0.513 nan 8.150 nan 0.000 0.448 217 E N -1.017 119.163 120.200 -0.033 0.000 2.268 217 E HA -0.149 4.201 4.350 0.000 0.000 0.195 217 E C 1.647 178.340 176.600 0.156 0.000 0.995 217 E CA 1.042 57.457 56.400 0.025 0.000 0.836 217 E CB -0.283 29.401 29.700 -0.026 0.000 0.763 217 E HN 0.784 nan 8.360 nan 0.000 0.491 218 W N 0.457 121.683 121.300 -0.123 0.000 2.601 218 W HA -0.081 4.579 4.660 0.000 0.000 0.292 218 W C 1.723 178.172 176.519 -0.116 0.000 1.153 218 W CA 1.951 59.221 57.345 -0.126 0.000 1.448 218 W CB -0.526 28.675 29.460 -0.432 0.000 1.113 218 W HN 0.200 nan 8.180 nan 0.000 0.548 219 T N -0.256 114.201 114.554 -0.162 0.000 2.737 219 T HA -0.157 4.193 4.350 0.000 0.000 0.265 219 T C 0.744 175.344 174.700 -0.168 0.000 1.038 219 T CA 1.539 63.519 62.100 -0.199 0.000 1.144 219 T CB -0.706 68.105 68.868 -0.096 0.000 0.866 219 T HN 0.064 nan 8.240 nan 0.000 0.434 220 N N 1.343 119.979 118.700 -0.107 0.000 2.416 220 N HA 0.464 5.204 4.740 0.000 0.000 0.267 220 N C 0.303 175.781 175.510 -0.054 0.000 1.294 220 N CA -0.222 52.780 53.050 -0.079 0.000 0.891 220 N CB 1.067 39.519 38.487 -0.058 0.000 1.238 220 N HN 0.582 nan 8.380 nan 0.000 0.508 221 G N -0.442 108.331 108.800 -0.045 0.000 2.532 221 G HA2 0.240 4.200 3.960 0.000 0.000 0.291 221 G HA3 0.240 4.200 3.960 0.000 0.000 0.291 221 G C 0.450 175.354 174.900 0.006 0.000 1.349 221 G CA -0.126 44.978 45.100 0.007 0.000 1.038 221 G HN -0.000 nan 8.290 nan 0.000 0.518 222 E N -1.499 118.725 120.200 0.039 0.000 2.354 222 E HA 0.036 4.386 4.350 0.000 0.000 0.203 222 E C 2.842 179.466 176.600 0.039 0.000 0.841 222 E CA 0.195 56.610 56.400 0.024 0.000 1.046 222 E CB -0.107 29.602 29.700 0.015 0.000 1.040 222 E HN 0.178 nan 8.360 nan 0.000 0.504 223 V N 0.694 120.638 119.914 0.049 0.000 2.282 223 V HA -0.242 3.879 4.120 0.000 0.000 0.249 223 V C 1.359 177.464 176.094 0.018 0.000 1.057 223 V CA 1.748 64.026 62.300 -0.036 0.000 1.032 223 V CB -0.590 31.183 31.823 -0.084 0.000 0.645 223 V HN 0.265 nan 8.190 nan 0.000 0.447 224 Y N -0.810 119.641 120.300 0.251 0.000 2.751 224 Y HA 0.279 4.830 4.550 0.000 0.000 0.289 224 Y C 1.777 177.623 175.900 -0.090 0.000 1.110 224 Y CA -0.252 57.983 58.100 0.225 0.000 1.251 224 Y CB 0.258 38.978 38.460 0.435 0.000 1.178 224 Y HN 0.102 nan 8.280 nan 0.000 0.540 225 K N 0.061 120.485 120.400 0.039 0.000 2.005 225 K HA -0.132 4.189 4.320 0.000 0.000 0.206 225 K C 2.365 178.903 176.600 -0.105 0.000 1.044 225 K CA 1.378 57.613 56.287 -0.088 0.000 0.942 225 K CB -0.112 32.356 32.500 -0.053 0.000 0.727 225 K HN 0.171 nan 8.250 nan 0.000 0.439 226 S N -0.294 115.381 115.700 -0.041 0.000 2.474 226 S HA -0.038 4.433 4.470 0.000 0.000 0.235 226 S C 1.666 176.212 174.600 -0.090 0.000 0.997 226 S CA 0.954 59.123 58.200 -0.052 0.000 0.949 226 S CB -0.185 63.007 63.200 -0.013 0.000 0.766 226 S HN 0.451 nan 8.310 nan 0.000 0.517 227 A N 1.858 124.628 122.820 -0.084 0.000 1.855 227 A HA 0.056 4.376 4.320 0.000 0.000 0.213 227 A C 2.130 179.639 177.584 -0.124 0.000 1.195 227 A CA 1.309 53.256 52.037 -0.149 0.000 0.610 227 A CB -0.765 18.280 19.000 0.076 0.000 0.837 227 A HN 0.587 nan 8.150 nan 0.000 0.444 228 R N -0.114 120.179 120.500 -0.345 0.000 2.105 228 R HA -0.086 4.255 4.340 0.000 0.000 0.239 228 R C 1.860 178.043 176.300 -0.194 0.000 1.135 228 R CA 1.535 57.338 56.100 -0.495 0.000 0.967 228 R CB -0.458 29.199 30.300 -1.072 0.000 0.861 228 R HN 0.520 nan 8.270 nan 0.000 0.442 229 L N 0.053 121.165 121.223 -0.184 0.000 2.083 229 L HA -0.123 4.217 4.340 0.000 0.000 0.209 229 L C 2.661 179.479 176.870 -0.086 0.000 1.083 229 L CA 1.272 56.045 54.840 -0.113 0.000 0.752 229 L CB -0.578 41.423 42.059 -0.097 0.000 0.899 229 L HN 0.352 nan 8.230 nan 0.000 0.433 230 A N -0.494 122.234 122.820 -0.153 0.000 1.929 230 A HA -0.084 4.236 4.320 0.000 0.000 0.216 230 A C 2.311 179.678 177.584 -0.362 0.000 1.176 230 A CA 1.270 53.163 52.037 -0.240 0.000 0.628 230 A CB -0.517 18.197 19.000 -0.477 0.000 0.816 230 A HN 0.185 nan 8.150 nan 0.000 0.444 231 V N 0.357 120.099 119.914 -0.285 0.000 2.283 231 V HA -0.228 3.892 4.120 0.000 0.000 0.243 231 V C 2.239 178.370 176.094 0.060 0.000 1.039 231 V CA 2.071 64.305 62.300 -0.110 0.000 1.016 231 V CB -0.926 31.017 31.823 0.201 0.000 0.650 231 V HN 0.648 nan 8.190 nan 0.000 0.449 232 E N 0.460 120.716 120.200 0.094 0.000 2.331 232 E HA -0.157 4.193 4.350 0.000 0.000 0.199 232 E C 2.146 178.749 176.600 0.006 0.000 1.008 232 E CA 1.124 57.564 56.400 0.067 0.000 0.843 232 E CB -0.326 29.373 29.700 -0.001 0.000 0.761 232 E HN 0.675 nan 8.360 nan 0.000 0.507 233 G N 1.030 109.848 108.800 0.029 0.000 2.437 233 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 233 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 233 G C 1.545 176.484 174.900 0.065 0.000 1.174 233 G CA -0.078 45.095 45.100 0.123 0.000 0.811 233 G HN 0.059 nan 8.290 nan 0.000 0.537 234 L N -0.852 120.249 121.223 -0.203 0.000 2.141 234 L HA 0.007 4.347 4.340 0.000 0.000 0.209 234 L C 2.554 179.317 176.870 -0.179 0.000 1.094 234 L CA 0.793 55.348 54.840 -0.476 0.000 0.763 234 L CB -0.264 41.405 42.059 -0.650 0.000 0.908 234 L HN 0.403 nan 8.230 nan 0.000 0.437 235 W N 0.770 121.912 121.300 -0.263 0.000 2.519 235 W HA -0.078 4.582 4.660 0.000 0.000 0.313 235 W C 2.359 178.750 176.519 -0.214 0.000 1.156 235 W CA 1.061 58.265 57.345 -0.235 0.000 1.394 235 W CB -0.341 29.011 29.460 -0.181 0.000 1.154 235 W HN 0.020 nan 8.180 nan 0.000 0.498 236 Q N 0.078 119.711 119.800 -0.278 0.000 2.376 236 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 236 Q C 1.742 177.637 176.000 -0.175 0.000 0.921 236 Q CA 0.959 56.512 55.803 -0.417 0.000 0.911 236 Q CB 0.050 28.438 28.738 -0.584 0.000 1.032 236 Q HN 0.529 nan 8.270 nan 0.000 0.510 237 E N 0.168 120.353 120.200 -0.025 0.000 2.447 237 E HA 0.074 4.424 4.350 0.000 0.000 0.195 237 E C -0.129 176.622 176.600 0.252 0.000 1.028 237 E CA -0.051 56.434 56.400 0.142 0.000 0.876 237 E CB 0.923 30.709 29.700 0.144 0.000 0.885 237 E HN -0.053 nan 8.360 nan 0.000 0.500 238 V N 1.162 121.149 119.914 0.121 0.000 2.439 238 V HA 0.113 4.233 4.120 0.000 0.000 0.282 238 V C -0.102 176.033 176.094 0.068 0.000 1.039 238 V CA 0.009 62.392 62.300 0.139 0.000 0.913 238 V CB 1.082 32.888 31.823 -0.028 0.000 0.983 238 V HN 0.122 nan 8.190 nan 0.000 0.460 239 F N 0.535 120.495 119.950 0.016 0.000 2.728 239 F HA 0.287 4.814 4.527 0.000 0.000 0.314 239 F C 0.996 176.833 175.800 0.062 0.000 1.094 239 F CA -0.398 57.622 58.000 0.033 0.000 1.217 239 F CB 0.600 39.620 39.000 0.034 0.000 1.056 239 F HN 0.439 nan 8.300 nan 0.000 0.577 240 D N 1.123 121.628 120.400 0.175 0.000 2.359 240 D HA -0.029 4.611 4.640 0.000 0.000 0.230 240 D C 1.292 177.594 176.300 0.003 0.000 1.118 240 D CA -0.383 53.676 54.000 0.099 0.000 0.844 240 D CB 0.584 41.417 40.800 0.055 0.000 1.059 240 D HN 0.322 nan 8.370 nan 0.000 0.493 241 W N 4.720 126.010 121.300 -0.016 0.000 2.325 241 W HA -0.182 4.478 4.660 0.000 0.000 0.299 241 W C 0.702 177.218 176.519 -0.006 0.000 1.215 241 W CA 0.222 57.539 57.345 -0.046 0.000 1.244 241 W CB -0.875 28.555 29.460 -0.050 0.000 1.140 241 W HN 0.312 nan 8.180 nan 0.000 0.523 242 N N 1.242 119.568 118.700 -0.623 0.000 2.396 242 N HA -0.161 4.579 4.740 0.000 0.000 0.180 242 N C 1.735 177.008 175.510 -0.396 0.000 1.028 242 N CA 1.578 54.377 53.050 -0.418 0.000 0.893 242 N CB -0.335 37.907 38.487 -0.409 0.000 0.967 242 N HN 0.499 nan 8.380 nan 0.000 0.440 243 E N 0.320 120.086 120.200 -0.723 0.000 2.158 243 E HA -0.001 4.350 4.350 0.000 0.000 0.191 243 E C 1.474 177.675 176.600 -0.666 0.000 0.982 243 E CA 0.513 56.160 56.400 -1.255 0.000 0.823 243 E CB 0.285 29.204 29.700 -1.302 0.000 0.766 243 E HN 0.122 nan 8.360 nan 0.000 0.468 244 S N 0.757 116.207 115.700 -0.417 0.000 2.338 244 S HA -0.125 4.345 4.470 0.000 0.000 0.218 244 S C 2.100 176.492 174.600 -0.346 0.000 1.032 244 S CA 0.998 58.967 58.200 -0.385 0.000 0.999 244 S CB -0.333 62.701 63.200 -0.277 0.000 0.905 244 S HN 0.458 nan 8.310 nan 0.000 0.439 245 A N 1.395 124.150 122.820 -0.109 0.000 1.873 245 A HA -0.141 4.179 4.320 0.000 0.000 0.218 245 A C 1.948 179.541 177.584 0.014 0.000 1.193 245 A CA 1.866 54.001 52.037 0.164 0.000 0.629 245 A CB -1.057 18.342 19.000 0.665 0.000 0.826 245 A HN 0.486 nan 8.150 nan 0.000 0.447 246 F N 1.281 121.001 119.950 -0.383 0.000 2.031 246 F HA -0.178 4.349 4.527 0.000 0.000 0.295 246 F C 2.628 178.222 175.800 -0.344 0.000 1.133 246 F CA 2.179 59.812 58.000 -0.611 0.000 1.188 246 F CB -0.617 37.892 39.000 -0.818 0.000 0.974 246 F HN 0.203 nan 8.300 nan 0.000 0.473 247 S N 0.226 115.722 115.700 -0.339 0.000 2.365 247 S HA -0.223 4.247 4.470 0.000 0.000 0.225 247 S C 2.145 176.450 174.600 -0.491 0.000 1.039 247 S CA 1.619 59.526 58.200 -0.488 0.000 1.033 247 S CB -0.839 61.849 63.200 -0.853 0.000 0.887 247 S HN 0.294 nan 8.310 nan 0.000 0.447 248 V N 1.785 121.400 119.914 -0.499 0.000 2.237 248 V HA -0.175 3.945 4.120 0.000 0.000 0.245 248 V C 2.183 178.086 176.094 -0.318 0.000 1.046 248 V CA 1.761 63.817 62.300 -0.406 0.000 1.007 248 V CB -0.736 30.743 31.823 -0.574 0.000 0.638 248 V HN 0.561 nan 8.190 nan 0.000 0.445 249 H N -0.293 118.678 119.070 -0.165 0.000 2.502 249 H HA 0.236 4.792 4.556 0.000 0.000 0.283 249 H C 1.837 177.023 175.328 -0.237 0.000 1.015 249 H CA 1.281 57.220 56.048 -0.182 0.000 1.298 249 H CB 0.049 29.638 29.762 -0.288 0.000 1.411 249 H HN 0.479 nan 8.280 nan 0.000 0.556 250 A N 0.109 122.744 122.820 -0.309 0.000 2.503 250 A HA 0.413 4.733 4.320 0.000 0.000 0.263 250 A C 1.292 178.628 177.584 -0.412 0.000 1.258 250 A CA -0.018 51.727 52.037 -0.486 0.000 0.936 250 A CB 0.559 19.295 19.000 -0.440 0.000 1.070 250 A HN 0.130 nan 8.150 nan 0.000 0.522 251 V N -2.571 117.174 119.914 -0.283 0.000 5.048 251 V HA 0.043 4.163 4.120 0.000 0.000 0.133 251 V C 1.577 177.603 176.094 -0.114 0.000 1.124 251 V CA 0.546 62.771 62.300 -0.126 0.000 1.228 251 V CB -1.210 30.578 31.823 -0.059 0.000 1.711 251 V HN 0.451 nan 8.190 nan 0.000 0.586 252 Y N 1.627 121.829 120.300 -0.164 0.000 2.006 252 Y HA -0.358 4.193 4.550 0.000 0.000 0.266 252 Y C 2.429 178.352 175.900 0.038 0.000 1.133 252 Y CA 2.743 60.801 58.100 -0.070 0.000 1.098 252 Y CB -0.165 38.230 38.460 -0.107 0.000 0.969 252 Y HN 0.487 nan 8.280 nan 0.000 0.482 253 D N -0.275 120.094 120.400 -0.052 0.000 2.263 253 D HA -0.154 4.486 4.640 0.000 0.000 0.208 253 D C 1.876 178.235 176.300 0.098 0.000 0.971 253 D CA 1.131 55.138 54.000 0.012 0.000 0.867 253 D CB -0.229 40.707 40.800 0.226 0.000 0.929 253 D HN 0.459 nan 8.370 nan 0.000 0.492 254 A N -0.829 122.039 122.820 0.079 0.000 2.067 254 A HA 0.082 4.402 4.320 0.000 0.000 0.217 254 A C 1.968 179.514 177.584 -0.063 0.000 1.156 254 A CA 0.583 52.689 52.037 0.115 0.000 0.683 254 A CB -0.115 18.855 19.000 -0.049 0.000 0.808 254 A HN 0.287 nan 8.150 nan 0.000 0.455 255 L N -3.114 118.001 121.223 -0.180 0.000 2.471 255 L HA 0.195 4.535 4.340 0.000 0.000 0.186 255 L C 2.234 179.058 176.870 -0.077 0.000 1.191 255 L CA 0.611 55.333 54.840 -0.197 0.000 0.835 255 L CB -0.897 40.934 42.059 -0.380 0.000 1.092 255 L HN 0.341 nan 8.230 nan 0.000 0.495 256 F N 1.478 121.266 119.950 -0.270 0.000 2.046 256 F HA -0.145 4.382 4.527 0.000 0.000 0.297 256 F C 2.173 177.859 175.800 -0.191 0.000 1.123 256 F CA 1.866 59.716 58.000 -0.250 0.000 1.199 256 F CB -0.834 37.902 39.000 -0.440 0.000 0.972 256 F HN 0.037 nan 8.300 nan 0.000 0.474 257 G N -0.312 108.345 108.800 -0.238 0.000 2.446 257 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 257 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 257 G C 1.509 176.273 174.900 -0.228 0.000 1.168 257 G CA 0.811 45.809 45.100 -0.170 0.000 0.771 257 G HN 0.383 nan 8.290 nan 0.000 0.551 258 Q N -0.609 119.044 119.800 -0.246 0.000 2.170 258 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 258 Q C 2.205 178.120 176.000 -0.142 0.000 0.976 258 Q CA 0.742 56.374 55.803 -0.285 0.000 0.858 258 Q CB -0.354 28.188 28.738 -0.326 0.000 0.907 258 Q HN 0.582 nan 8.270 nan 0.000 0.433 259 F N 0.405 120.224 119.950 -0.218 0.000 2.163 259 F HA -0.154 4.373 4.527 0.000 0.000 0.297 259 F C 2.114 177.837 175.800 -0.127 0.000 1.094 259 F CA 0.769 58.698 58.000 -0.119 0.000 1.290 259 F CB -0.055 38.893 39.000 -0.086 0.000 1.017 259 F HN -0.205 nan 8.300 nan 0.000 0.483 260 V N 0.941 120.652 119.914 -0.338 0.000 2.270 260 V HA -0.265 3.855 4.120 0.000 0.000 0.245 260 V C 2.503 178.554 176.094 -0.071 0.000 1.043 260 V CA 2.186 64.211 62.300 -0.458 0.000 1.014 260 V CB -0.677 30.436 31.823 -1.184 0.000 0.645 260 V HN 0.230 nan 8.190 nan 0.000 0.447 261 R N -0.433 119.947 120.500 -0.199 0.000 2.070 261 R HA -0.155 4.185 4.340 0.000 0.000 0.232 261 R C 2.577 178.892 176.300 0.024 0.000 1.138 261 R CA 1.972 58.077 56.100 0.007 0.000 0.936 261 R CB -0.367 29.950 30.300 0.028 0.000 0.839 261 R HN 0.390 nan 8.270 nan 0.000 0.429 262 R N 0.590 121.048 120.500 -0.071 0.000 2.057 262 R HA -0.048 4.292 4.340 0.000 0.000 0.224 262 R C 1.468 177.699 176.300 -0.116 0.000 1.136 262 R CA 0.950 57.002 56.100 -0.081 0.000 0.968 262 R CB 0.221 30.462 30.300 -0.098 0.000 0.863 262 R HN 0.069 nan 8.270 nan 0.000 0.433 263 E N -0.472 119.579 120.200 -0.247 0.000 2.511 263 E HA -0.095 4.255 4.350 0.000 0.000 0.196 263 E C 0.650 177.057 176.600 -0.321 0.000 1.066 263 E CA 0.509 56.672 56.400 -0.395 0.000 0.871 263 E CB 0.228 29.440 29.700 -0.814 0.000 0.863 263 E HN 0.321 nan 8.360 nan 0.000 0.520 264 F N -1.486 118.287 119.950 -0.296 0.000 2.268 264 F HA 0.138 4.665 4.527 0.000 0.000 0.262 264 F C 1.398 177.086 175.800 -0.186 0.000 0.910 264 F CA -0.003 57.865 58.000 -0.219 0.000 1.142 264 F CB -0.101 38.780 39.000 -0.197 0.000 1.229 264 F HN -0.175 nan 8.300 nan 0.000 0.781 265 F N 1.027 121.055 119.950 0.131 0.000 2.118 265 F HA -0.026 4.501 4.527 0.000 0.000 0.293 265 F C 2.529 178.287 175.800 -0.070 0.000 1.102 265 F CA 1.467 59.490 58.000 0.038 0.000 1.247 265 F CB -1.032 37.857 39.000 -0.185 0.000 1.017 265 F HN 0.020 nan 8.300 nan 0.000 0.475 266 Q N 0.637 120.484 119.800 0.077 0.000 2.368 266 Q HA -0.178 4.162 4.340 0.000 0.000 0.210 266 Q C 2.040 178.012 176.000 -0.045 0.000 0.982 266 Q CA 1.436 57.233 55.803 -0.011 0.000 0.884 266 Q CB -0.165 28.553 28.738 -0.033 0.000 0.933 266 Q HN 0.312 nan 8.270 nan 0.000 0.460 267 R N -1.400 119.055 120.500 -0.075 0.000 2.195 267 R HA 0.191 4.531 4.340 0.000 0.000 0.197 267 R C 1.452 177.659 176.300 -0.155 0.000 0.990 267 R CA 0.327 56.362 56.100 -0.108 0.000 1.048 267 R CB 0.296 30.530 30.300 -0.110 0.000 0.997 267 R HN 0.330 nan 8.270 nan 0.000 0.502 268 L N -0.348 120.740 121.223 -0.226 0.000 2.408 268 L HA 0.269 4.609 4.340 0.000 0.000 0.215 268 L C 2.391 178.959 176.870 -0.503 0.000 1.081 268 L CA 0.537 55.191 54.840 -0.311 0.000 0.840 268 L CB -0.135 41.648 42.059 -0.460 0.000 1.002 268 L HN 0.155 nan 8.230 nan 0.000 0.468 269 A N 1.244 123.816 122.820 -0.414 0.000 1.948 269 A HA -0.156 4.165 4.320 0.000 0.000 0.220 269 A C -0.231 177.129 177.584 -0.374 0.000 1.177 269 A CA 1.816 53.565 52.037 -0.481 0.000 0.636 269 A CB -1.648 17.433 19.000 0.134 0.000 0.815 269 A HN 0.249 nan 8.150 nan 0.000 0.449 270 P HA -0.160 nan 4.420 nan 0.000 0.214 270 P C 1.237 178.415 177.300 -0.203 0.000 1.163 270 P CA 1.318 64.328 63.100 -0.150 0.000 0.883 270 P CB -0.176 31.456 31.700 -0.113 0.000 0.788 271 R N -1.758 118.588 120.500 -0.255 0.000 2.303 271 R HA -0.084 4.256 4.340 0.000 0.000 0.225 271 R C 0.760 176.694 176.300 -0.611 0.000 1.114 271 R CA 0.944 56.810 56.100 -0.389 0.000 1.007 271 R CB -0.691 29.345 30.300 -0.440 0.000 0.861 271 R HN 0.284 nan 8.270 nan 0.000 0.471 272 F N -0.399 119.213 119.950 -0.563 0.000 2.668 272 F HA 0.313 4.840 4.527 0.000 0.000 0.301 272 F C 1.088 176.697 175.800 -0.319 0.000 1.106 272 F CA -0.239 57.444 58.000 -0.527 0.000 1.289 272 F CB 0.803 39.207 39.000 -0.992 0.000 1.006 272 F HN 0.037 nan 8.300 nan 0.000 0.535 273 G N 2.031 110.760 108.800 -0.117 0.000 2.333 273 G HA2 -0.285 3.675 3.960 0.000 0.000 0.296 273 G HA3 -0.285 3.675 3.960 0.000 0.000 0.296 273 G C -0.610 174.321 174.900 0.052 0.000 1.059 273 G CA 0.432 45.516 45.100 -0.027 0.000 1.050 273 G HN 0.468 nan 8.290 nan 0.000 0.508 274 D N -0.530 119.888 120.400 0.031 0.000 2.358 274 D HA 0.354 4.995 4.640 0.000 0.000 0.253 274 D C 0.828 177.220 176.300 0.154 0.000 1.288 274 D CA -0.841 53.251 54.000 0.154 0.000 0.950 274 D CB 0.212 41.145 40.800 0.222 0.000 1.197 274 D HN -0.039 nan 8.370 nan 0.000 0.550 275 N N 2.947 121.778 118.700 0.219 0.000 2.280 275 N HA 0.022 4.762 4.740 0.000 0.000 0.192 275 N C 1.319 176.984 175.510 0.259 0.000 1.109 275 N CA -0.030 53.150 53.050 0.216 0.000 0.855 275 N CB 0.513 39.147 38.487 0.244 0.000 0.974 275 N HN 0.439 nan 8.380 nan 0.000 0.482 276 L N 1.130 122.498 121.223 0.243 0.000 1.993 276 L HA -0.020 4.321 4.340 0.000 0.000 0.206 276 L C 2.024 179.037 176.870 0.239 0.000 1.074 276 L CA 1.878 56.812 54.840 0.156 0.000 0.746 276 L CB -1.196 40.886 42.059 0.039 0.000 0.896 276 L HN -0.037 nan 8.230 nan 0.000 0.435 277 T N 0.692 115.401 114.554 0.259 0.000 2.665 277 T HA -0.123 4.228 4.350 0.000 0.000 0.268 277 T C -0.566 174.197 174.700 0.105 0.000 1.035 277 T CA 2.141 64.361 62.100 0.200 0.000 1.151 277 T CB -1.258 67.618 68.868 0.013 0.000 0.862 277 T HN 0.316 nan 8.240 nan 0.000 0.438 278 P HA -0.031 nan 4.420 nan 0.000 0.221 278 P C 1.127 178.399 177.300 -0.047 0.000 1.145 278 P CA 0.590 63.691 63.100 0.000 0.000 0.795 278 P CB -0.187 31.521 31.700 0.014 0.000 0.775 279 F N -0.961 118.852 119.950 -0.228 0.000 2.186 279 F HA -0.110 4.418 4.527 0.000 0.000 0.299 279 F C 1.723 177.229 175.800 -0.491 0.000 1.090 279 F CA 1.499 59.197 58.000 -0.504 0.000 1.307 279 F CB -0.543 37.900 39.000 -0.928 0.000 1.019 279 F HN -0.188 nan 8.300 nan 0.000 0.489 280 F N -0.083 119.840 119.950 -0.046 0.000 2.270 280 F HA 0.031 4.558 4.527 0.000 0.000 0.295 280 F C 2.177 177.905 175.800 -0.120 0.000 1.087 280 F CA 0.653 58.604 58.000 -0.082 0.000 1.365 280 F CB -0.425 38.674 39.000 0.164 0.000 1.056 280 F HN -0.154 nan 8.300 nan 0.000 0.506 281 I N 0.246 120.878 120.570 0.102 0.000 2.567 281 I HA -0.276 3.894 4.170 0.000 0.000 0.257 281 I C 1.911 177.971 176.117 -0.095 0.000 1.184 281 I CA 0.706 62.029 61.300 0.038 0.000 1.451 281 I CB -0.420 37.556 38.000 -0.041 0.000 1.089 281 I HN 0.185 nan 8.210 nan 0.000 0.441 282 N N 0.689 119.263 118.700 -0.211 0.000 2.142 282 N HA -0.176 4.564 4.740 0.000 0.000 0.186 282 N C 1.829 177.128 175.510 -0.352 0.000 1.023 282 N CA 1.273 54.154 53.050 -0.282 0.000 0.852 282 N CB -0.148 38.097 38.487 -0.403 0.000 0.998 282 N HN 0.495 nan 8.380 nan 0.000 0.424 283 Q N 0.428 119.944 119.800 -0.474 0.000 2.016 283 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 283 Q C 2.105 177.534 176.000 -0.951 0.000 0.978 283 Q CA 1.481 56.832 55.803 -0.754 0.000 0.833 283 Q CB -0.212 28.108 28.738 -0.696 0.000 0.895 283 Q HN 0.345 nan 8.270 nan 0.000 0.427 284 A N 0.959 123.493 122.820 -0.477 0.000 2.024 284 A HA -0.210 4.111 4.320 0.000 0.000 0.220 284 A C 2.040 179.625 177.584 0.002 0.000 1.164 284 A CA 1.255 53.190 52.037 -0.171 0.000 0.643 284 A CB -0.224 18.818 19.000 0.070 0.000 0.806 284 A HN 0.235 nan 8.150 nan 0.000 0.451 285 Q N -0.950 118.821 119.800 -0.050 0.000 2.163 285 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 285 Q C 2.113 178.172 176.000 0.098 0.000 0.954 285 Q CA 1.754 57.587 55.803 0.050 0.000 0.851 285 Q CB -0.905 27.823 28.738 -0.017 0.000 0.928 285 Q HN 0.639 nan 8.270 nan 0.000 0.459 286 T N 0.805 115.344 114.554 -0.025 0.000 2.821 286 T HA -0.084 4.266 4.350 0.000 0.000 0.267 286 T C 1.751 176.576 174.700 0.209 0.000 1.046 286 T CA 0.976 63.100 62.100 0.040 0.000 1.139 286 T CB -0.340 68.500 68.868 -0.048 0.000 0.871 286 T HN 0.367 nan 8.240 nan 0.000 0.454 287 Y N -0.130 120.207 120.300 0.061 0.000 2.145 287 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 287 Y C 2.324 178.277 175.900 0.089 0.000 1.145 287 Y CA 0.610 58.751 58.100 0.068 0.000 1.148 287 Y CB -0.418 38.085 38.460 0.071 0.000 0.981 287 Y HN 0.129 nan 8.280 nan 0.000 0.507 288 F N 1.645 121.711 119.950 0.193 0.000 2.091 288 F HA -0.325 4.202 4.527 0.000 0.000 0.299 288 F C 2.379 178.232 175.800 0.087 0.000 1.103 288 F CA 1.713 59.787 58.000 0.123 0.000 1.228 288 F CB -0.302 38.766 39.000 0.114 0.000 0.984 288 F HN 0.034 nan 8.300 nan 0.000 0.477 289 Q N -0.001 119.949 119.800 0.251 0.000 2.224 289 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 289 Q C 2.403 178.427 176.000 0.039 0.000 0.970 289 Q CA 0.932 56.823 55.803 0.145 0.000 0.865 289 Q CB -0.361 28.482 28.738 0.175 0.000 0.922 289 Q HN 0.452 nan 8.270 nan 0.000 0.445 290 I N 0.637 121.245 120.570 0.063 0.000 2.163 290 I HA -0.184 3.986 4.170 0.000 0.000 0.240 290 I C 2.286 178.407 176.117 0.007 0.000 1.081 290 I CA 1.205 62.543 61.300 0.062 0.000 1.353 290 I CB -1.495 36.570 38.000 0.108 0.000 1.054 290 I HN 0.034 nan 8.210 nan 0.000 0.407 291 A N 1.137 123.887 122.820 -0.117 0.000 1.851 291 A HA -0.288 4.033 4.320 0.000 0.000 0.216 291 A C 2.432 179.713 177.584 -0.505 0.000 1.195 291 A CA 2.281 54.062 52.037 -0.427 0.000 0.622 291 A CB -0.821 17.731 19.000 -0.747 0.000 0.831 291 A HN 0.435 nan 8.150 nan 0.000 0.444 292 K N -0.430 119.683 120.400 -0.479 0.000 2.127 292 K HA -0.319 4.001 4.320 0.000 0.000 0.212 292 K C 2.119 178.618 176.600 -0.168 0.000 1.050 292 K CA 2.201 58.289 56.287 -0.332 0.000 0.929 292 K CB -0.294 32.068 32.500 -0.230 0.000 0.715 292 K HN 0.658 nan 8.250 nan 0.000 0.457 293 Q N -0.882 118.875 119.800 -0.072 0.000 2.124 293 Q HA -0.100 4.241 4.340 0.000 0.000 0.202 293 Q C 2.160 178.210 176.000 0.083 0.000 0.977 293 Q CA 1.413 57.230 55.803 0.023 0.000 0.850 293 Q CB -0.074 28.704 28.738 0.067 0.000 0.901 293 Q HN 0.607 nan 8.270 nan 0.000 0.429 294 G N -0.293 108.586 108.800 0.132 0.000 2.396 294 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 294 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 294 G C 1.440 176.468 174.900 0.213 0.000 1.166 294 G CA 0.355 45.682 45.100 0.379 0.000 0.793 294 G HN 0.186 nan 8.290 nan 0.000 0.533 295 V N 0.704 120.521 119.914 -0.162 0.000 2.594 295 V HA -0.210 3.910 4.120 0.000 0.000 0.253 295 V C 2.792 178.811 176.094 -0.126 0.000 1.069 295 V CA 1.922 64.084 62.300 -0.229 0.000 1.082 295 V CB -0.415 31.124 31.823 -0.473 0.000 0.680 295 V HN 0.427 nan 8.190 nan 0.000 0.469 296 Q N -0.535 119.170 119.800 -0.157 0.000 2.096 296 Q HA -0.166 4.174 4.340 0.000 0.000 0.197 296 Q C 2.219 178.145 176.000 -0.124 0.000 0.964 296 Q CA 1.426 57.100 55.803 -0.215 0.000 0.838 296 Q CB -0.277 28.464 28.738 0.005 0.000 0.906 296 Q HN 0.658 nan 8.270 nan 0.000 0.444 297 D N 0.655 121.047 120.400 -0.014 0.000 2.218 297 D HA -0.165 4.475 4.640 0.000 0.000 0.204 297 D C 1.860 178.093 176.300 -0.112 0.000 0.976 297 D CA 0.689 54.707 54.000 0.030 0.000 0.853 297 D CB 0.305 41.209 40.800 0.172 0.000 0.939 297 D HN 0.121 nan 8.370 nan 0.000 0.481 298 L N -0.076 120.947 121.223 -0.333 0.000 2.034 298 L HA -0.078 4.262 4.340 0.000 0.000 0.203 298 L C 1.914 178.487 176.870 -0.494 0.000 1.074 298 L CA 1.548 56.036 54.840 -0.588 0.000 0.748 298 L CB -1.162 40.380 42.059 -0.861 0.000 0.905 298 L HN -0.015 nan 8.230 nan 0.000 0.439 299 Y N -2.168 118.030 120.300 -0.169 0.000 2.561 299 Y HA -0.065 4.485 4.550 0.000 0.000 0.291 299 Y C 1.413 177.309 175.900 -0.006 0.000 1.141 299 Y CA 1.144 59.167 58.100 -0.128 0.000 1.303 299 Y CB -0.159 38.250 38.460 -0.085 0.000 1.015 299 Y HN 0.248 nan 8.280 nan 0.000 0.547 300 Y N -2.009 118.388 120.300 0.161 0.000 2.687 300 Y HA -0.010 4.540 4.550 0.000 0.000 0.246 300 Y C 2.249 178.178 175.900 0.050 0.000 1.061 300 Y CA -0.106 58.058 58.100 0.106 0.000 1.400 300 Y CB -0.644 37.872 38.460 0.095 0.000 1.325 300 Y HN -0.141 nan 8.280 nan 0.000 0.498 301 N N 0.224 119.042 118.700 0.197 0.000 2.091 301 N HA -0.225 4.515 4.740 0.000 0.000 0.193 301 N C 1.383 176.926 175.510 0.055 0.000 1.021 301 N CA 1.826 54.940 53.050 0.105 0.000 0.862 301 N CB -0.092 38.445 38.487 0.082 0.000 1.018 301 N HN 0.303 nan 8.380 nan 0.000 0.429 302 C N -0.057 119.253 119.300 0.017 0.000 3.529 302 C HA 0.134 4.594 4.460 0.000 0.000 0.288 302 C C 2.717 177.687 174.990 -0.032 0.000 1.353 302 C CA -0.194 58.807 59.018 -0.027 0.000 1.705 302 C CB -1.220 26.475 27.740 -0.075 0.000 2.156 302 C HN 0.418 nan 8.230 nan 0.000 0.555 303 L N 1.305 122.494 121.223 -0.057 0.000 1.961 303 L HA -0.009 4.331 4.340 0.000 0.000 0.210 303 L C 2.837 179.743 176.870 0.060 0.000 1.072 303 L CA 2.036 56.855 54.840 -0.035 0.000 0.749 303 L CB -1.575 40.464 42.059 -0.032 0.000 0.889 303 L HN 0.599 nan 8.230 nan 0.000 0.432 304 G N -0.532 108.352 108.800 0.141 0.000 2.485 304 G HA2 -0.226 3.734 3.960 0.000 0.000 0.221 304 G HA3 -0.226 3.734 3.960 0.000 0.000 0.221 304 G C 0.634 175.600 174.900 0.110 0.000 1.115 304 G CA 0.993 46.190 45.100 0.163 0.000 0.751 304 G HN 0.355 nan 8.290 nan 0.000 0.567 305 D N 0.238 120.696 120.400 0.097 0.000 2.559 305 D HA 0.120 4.760 4.640 0.000 0.000 0.234 305 D C -0.201 176.131 176.300 0.052 0.000 1.226 305 D CA -0.386 53.654 54.000 0.067 0.000 0.830 305 D CB 0.231 41.070 40.800 0.065 0.000 1.028 305 D HN 0.181 nan 8.370 nan 0.000 0.492 306 D N 2.092 122.529 120.400 0.063 0.000 2.401 306 D HA -0.014 4.626 4.640 0.000 0.000 0.254 306 D C -1.181 175.163 176.300 0.072 0.000 1.192 306 D CA -1.315 52.727 54.000 0.071 0.000 0.885 306 D CB 1.764 42.635 40.800 0.118 0.000 1.147 306 D HN 0.004 nan 8.370 nan 0.000 0.478 307 P HA -0.134 nan 4.420 nan 0.000 0.227 307 P C 0.378 177.668 177.300 -0.017 0.000 1.145 307 P CA 1.152 64.263 63.100 0.019 0.000 0.769 307 P CB 0.434 32.146 31.700 0.020 0.000 0.769 308 E N -2.887 117.306 120.200 -0.013 0.000 2.603 308 E HA 0.154 4.504 4.350 0.000 0.000 0.218 308 E C 0.287 176.535 176.600 -0.588 0.000 0.878 308 E CA 0.014 56.256 56.400 -0.262 0.000 1.348 308 E CB 0.478 30.018 29.700 -0.266 0.000 1.318 308 E HN 0.171 nan 8.360 nan 0.000 0.673 309 F N -0.229 119.723 119.950 0.003 0.000 2.791 309 F HA 0.260 4.788 4.527 0.000 0.000 0.316 309 F C 1.688 177.531 175.800 0.071 0.000 1.134 309 F CA -0.170 57.861 58.000 0.052 0.000 1.222 309 F CB 0.705 39.742 39.000 0.061 0.000 1.034 309 F HN -0.127 nan 8.300 nan 0.000 0.516 310 S N 1.033 116.812 115.700 0.132 0.000 2.369 310 S HA -0.270 4.200 4.470 0.000 0.000 0.225 310 S C 1.742 176.391 174.600 0.082 0.000 1.043 310 S CA 2.719 60.973 58.200 0.090 0.000 1.074 310 S CB -0.206 63.021 63.200 0.045 0.000 0.962 310 S HN 0.441 nan 8.310 nan 0.000 0.433 311 D N -0.768 119.672 120.400 0.067 0.000 2.123 311 D HA -0.096 4.545 4.640 0.000 0.000 0.196 311 D C 1.630 177.980 176.300 0.083 0.000 0.992 311 D CA 1.486 55.520 54.000 0.056 0.000 0.833 311 D CB -0.380 40.444 40.800 0.039 0.000 0.954 311 D HN 0.571 nan 8.370 nan 0.000 0.455 312 Y N 1.914 122.231 120.300 0.028 0.000 2.049 312 Y HA -0.256 4.295 4.550 0.000 0.000 0.277 312 Y C 1.897 177.783 175.900 -0.024 0.000 1.143 312 Y CA 1.609 59.732 58.100 0.039 0.000 1.115 312 Y CB -0.507 38.051 38.460 0.163 0.000 0.975 312 Y HN -0.072 nan 8.280 nan 0.000 0.487 313 N N 0.471 119.101 118.700 -0.116 0.000 2.043 313 N HA -0.240 4.500 4.740 0.000 0.000 0.193 313 N C 2.102 177.446 175.510 -0.277 0.000 1.037 313 N CA 1.737 54.622 53.050 -0.275 0.000 0.851 313 N CB -0.702 37.756 38.487 -0.049 0.000 1.027 313 N HN 0.369 nan 8.380 nan 0.000 0.422 314 R N 0.558 120.992 120.500 -0.111 0.000 2.133 314 R HA -0.119 4.221 4.340 0.000 0.000 0.247 314 R C 1.833 178.058 176.300 -0.125 0.000 1.151 314 R CA 1.825 57.883 56.100 -0.069 0.000 0.971 314 R CB -0.167 30.129 30.300 -0.006 0.000 0.866 314 R HN 0.210 nan 8.270 nan 0.000 0.447 315 T N -0.360 114.086 114.554 -0.180 0.000 2.770 315 T HA -0.044 4.306 4.350 0.000 0.000 0.263 315 T C 1.737 176.238 174.700 -0.331 0.000 1.039 315 T CA 1.302 63.290 62.100 -0.187 0.000 1.142 315 T CB 0.007 68.781 68.868 -0.156 0.000 0.868 315 T HN 0.053 nan 8.240 nan 0.000 0.435 316 V N 1.570 121.140 119.914 -0.573 0.000 2.515 316 V HA -0.130 3.990 4.120 0.000 0.000 0.250 316 V C 2.395 177.816 176.094 -1.121 0.000 1.058 316 V CA 1.452 63.224 62.300 -0.880 0.000 1.064 316 V CB -0.721 30.427 31.823 -1.124 0.000 0.675 316 V HN 0.471 nan 8.190 nan 0.000 0.461 317 M N -0.750 118.363 119.600 -0.811 0.000 2.123 317 M HA -0.077 4.403 4.480 0.000 0.000 0.263 317 M C 2.515 178.687 176.300 -0.213 0.000 1.069 317 M CA 1.597 56.479 55.300 -0.697 0.000 1.133 317 M CB -0.436 31.817 32.600 -0.578 0.000 1.356 317 M HN 0.136 nan 8.290 nan 0.000 0.415 318 R N 0.394 120.846 120.500 -0.079 0.000 2.105 318 R HA -0.157 4.183 4.340 0.000 0.000 0.239 318 R C 2.076 178.457 176.300 0.135 0.000 1.135 318 R CA 1.277 57.470 56.100 0.155 0.000 0.967 318 R CB -0.618 29.832 30.300 0.251 0.000 0.861 318 R HN 0.454 nan 8.270 nan 0.000 0.442 319 N N 0.344 119.020 118.700 -0.040 0.000 2.120 319 N HA -0.189 4.552 4.740 0.000 0.000 0.188 319 N C 1.435 177.030 175.510 0.141 0.000 1.024 319 N CA 1.261 54.298 53.050 -0.021 0.000 0.852 319 N CB -0.028 38.336 38.487 -0.205 0.000 1.003 319 N HN 0.270 nan 8.380 nan 0.000 0.424 320 W N 1.283 122.640 121.300 0.095 0.000 2.409 320 W HA 0.060 4.721 4.660 0.000 0.000 0.299 320 W C 2.388 179.130 176.519 0.372 0.000 1.203 320 W CA 0.747 58.253 57.345 0.267 0.000 1.298 320 W CB -1.415 28.221 29.460 0.293 0.000 1.127 320 W HN 0.053 nan 8.180 nan 0.000 0.528 321 T N 0.123 114.998 114.554 0.534 0.000 2.699 321 T HA -0.174 4.177 4.350 0.000 0.000 0.268 321 T C 1.987 176.745 174.700 0.097 0.000 1.036 321 T CA 2.149 64.397 62.100 0.246 0.000 1.147 321 T CB -0.770 67.936 68.868 -0.270 0.000 0.862 321 T HN 0.275 nan 8.240 nan 0.000 0.446 322 G N 0.784 109.676 108.800 0.153 0.000 2.430 322 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 322 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 322 G C 1.432 176.406 174.900 0.123 0.000 1.146 322 G CA 0.659 45.898 45.100 0.231 0.000 0.793 322 G HN 0.474 nan 8.290 nan 0.000 0.537 323 K N -0.710 119.737 120.400 0.079 0.000 2.147 323 K HA -0.088 4.232 4.320 0.000 0.000 0.205 323 K C 1.845 178.170 176.600 -0.457 0.000 1.049 323 K CA 1.047 57.218 56.287 -0.194 0.000 0.936 323 K CB -0.208 32.156 32.500 -0.228 0.000 0.722 323 K HN 0.518 nan 8.250 nan 0.000 0.446 324 W N -0.138 121.218 121.300 0.094 0.000 2.915 324 W HA 0.111 4.771 4.660 0.001 0.000 0.276 324 W C 1.478 178.005 176.519 0.014 0.000 1.215 324 W CA -0.700 56.666 57.345 0.035 0.000 1.514 324 W CB -0.043 29.431 29.460 0.023 0.000 1.017 324 W HN 0.016 nan 8.180 nan 0.000 0.598 325 L N 1.467 122.805 121.223 0.191 0.000 2.189 325 L HA -0.193 4.147 4.340 0.000 0.000 0.214 325 L C 2.045 178.946 176.870 0.051 0.000 1.097 325 L CA 2.084 56.970 54.840 0.077 0.000 0.764 325 L CB -0.803 41.325 42.059 0.115 0.000 0.900 325 L HN -0.033 nan 8.230 nan 0.000 0.436 326 E N -0.381 119.851 120.200 0.052 0.000 2.033 326 E HA -0.058 4.292 4.350 0.000 0.000 0.189 326 E C -0.472 176.138 176.600 0.017 0.000 0.979 326 E CA 1.030 57.443 56.400 0.020 0.000 0.802 326 E CB -0.998 28.697 29.700 -0.008 0.000 0.763 326 E HN 0.296 nan 8.360 nan 0.000 0.449 327 P HA -0.062 nan 4.420 nan 0.000 0.220 327 P C 0.849 178.195 177.300 0.077 0.000 1.148 327 P CA 1.464 64.584 63.100 0.034 0.000 0.803 327 P CB 0.056 31.795 31.700 0.066 0.000 0.782 328 T N -0.307 114.325 114.554 0.130 0.000 2.639 328 T HA -0.098 4.252 4.350 0.000 0.000 0.261 328 T C 1.770 176.514 174.700 0.073 0.000 1.053 328 T CA 1.044 63.244 62.100 0.168 0.000 1.158 328 T CB -0.990 67.945 68.868 0.111 0.000 0.863 328 T HN 0.049 nan 8.240 nan 0.000 0.413 329 I N 1.567 122.148 120.570 0.018 0.000 2.185 329 I HA -0.290 3.881 4.170 0.000 0.000 0.246 329 I C 2.876 179.005 176.117 0.020 0.000 1.088 329 I CA 1.353 62.651 61.300 -0.004 0.000 1.347 329 I CB -0.486 37.505 38.000 -0.015 0.000 1.041 329 I HN 0.235 nan 8.210 nan 0.000 0.415 330 A N 0.462 123.294 122.820 0.021 0.000 1.930 330 A HA -0.106 4.215 4.320 0.000 0.000 0.217 330 A C 2.499 180.102 177.584 0.030 0.000 1.175 330 A CA 1.697 53.744 52.037 0.018 0.000 0.627 330 A CB -0.697 18.303 19.000 0.001 0.000 0.815 330 A HN 0.448 nan 8.150 nan 0.000 0.443 331 A N -0.733 122.098 122.820 0.018 0.000 2.066 331 A HA 0.128 4.448 4.320 0.000 0.000 0.218 331 A C 2.090 179.754 177.584 0.133 0.000 1.157 331 A CA 1.124 53.139 52.037 -0.037 0.000 0.670 331 A CB -0.394 18.469 19.000 -0.229 0.000 0.804 331 A HN 0.465 nan 8.150 nan 0.000 0.453 332 L N -0.451 120.892 121.223 0.201 0.000 2.131 332 L HA -0.121 4.219 4.340 0.000 0.000 0.206 332 L C 2.878 179.882 176.870 0.223 0.000 1.087 332 L CA 1.388 56.404 54.840 0.293 0.000 0.767 332 L CB -0.377 41.741 42.059 0.098 0.000 0.917 332 L HN 0.575 nan 8.230 nan 0.000 0.441 333 R N -0.490 120.083 120.500 0.122 0.000 2.115 333 R HA -0.134 4.207 4.340 0.000 0.000 0.226 333 R C 1.215 177.580 176.300 0.108 0.000 1.100 333 R CA 1.666 57.820 56.100 0.090 0.000 0.980 333 R CB -0.568 29.759 30.300 0.044 0.000 0.875 333 R HN 0.196 nan 8.270 nan 0.000 0.445 334 D N 0.163 120.638 120.400 0.125 0.000 2.269 334 D HA -0.084 4.556 4.640 0.000 0.000 0.208 334 D C 1.192 177.568 176.300 0.127 0.000 0.963 334 D CA 0.729 54.790 54.000 0.102 0.000 0.864 334 D CB -0.085 40.769 40.800 0.091 0.000 0.936 334 D HN 0.194 nan 8.370 nan 0.000 0.505 335 F N 0.697 120.672 119.950 0.042 0.000 2.293 335 F HA -0.051 4.476 4.527 0.000 0.000 0.297 335 F C 1.891 177.610 175.800 -0.134 0.000 1.089 335 F CA 0.759 58.724 58.000 -0.058 0.000 1.377 335 F CB -0.083 38.992 39.000 0.125 0.000 1.051 335 F HN -0.149 nan 8.300 nan 0.000 0.511 336 M N 0.270 119.878 119.600 0.014 0.000 2.195 336 M HA -0.137 4.343 4.480 0.000 0.000 0.260 336 M C 2.403 178.688 176.300 -0.024 0.000 1.066 336 M CA 1.393 56.748 55.300 0.091 0.000 1.089 336 M CB -2.401 30.301 32.600 0.170 0.000 1.377 336 M HN 0.270 nan 8.290 nan 0.000 0.411 337 G N -0.254 108.491 108.800 -0.092 0.000 2.615 337 G HA2 -0.069 3.891 3.960 0.000 0.000 0.213 337 G HA3 -0.069 3.891 3.960 0.000 0.000 0.213 337 G C 1.481 176.255 174.900 -0.210 0.000 1.135 337 G CA 0.335 45.378 45.100 -0.095 0.000 0.772 337 G HN 0.414 nan 8.290 nan 0.000 0.542 338 L N -1.375 119.575 121.223 -0.456 0.000 2.354 338 L HA 0.446 4.786 4.340 0.000 0.000 0.212 338 L C 2.143 178.798 176.870 -0.359 0.000 1.091 338 L CA 0.653 55.096 54.840 -0.661 0.000 0.828 338 L CB -0.324 40.964 42.059 -1.285 0.000 0.973 338 L HN 0.195 nan 8.230 nan 0.000 0.461 339 F N -0.073 119.781 119.950 -0.161 0.000 2.333 339 F HA -0.116 4.411 4.527 0.000 0.000 0.300 339 F C 2.233 178.060 175.800 0.045 0.000 1.083 339 F CA 0.816 58.839 58.000 0.039 0.000 1.395 339 F CB -0.282 38.752 39.000 0.056 0.000 1.056 339 F HN 0.224 nan 8.300 nan 0.000 0.529 340 A N -0.970 121.950 122.820 0.167 0.000 2.251 340 A HA 0.042 4.362 4.320 0.000 0.000 0.209 340 A C 1.966 179.616 177.584 0.111 0.000 1.187 340 A CA 0.303 52.413 52.037 0.121 0.000 0.823 340 A CB -0.205 18.840 19.000 0.075 0.000 0.846 340 A HN 0.055 nan 8.150 nan 0.000 0.486 341 K N -0.362 120.107 120.400 0.116 0.000 2.284 341 K HA 0.233 4.554 4.320 0.000 0.000 0.198 341 K C 0.285 177.130 176.600 0.407 0.000 1.048 341 K CA 0.084 56.465 56.287 0.157 0.000 0.987 341 K CB -0.137 32.326 32.500 -0.062 0.000 0.800 341 K HN 0.445 nan 8.250 nan 0.000 0.486 342 L N 3.385 124.836 121.223 0.381 0.000 2.490 342 L HA 0.065 4.406 4.340 0.000 0.000 0.274 342 L C -2.038 174.965 176.870 0.221 0.000 1.201 342 L CA -1.698 53.298 54.840 0.261 0.000 0.869 342 L CB -0.330 41.833 42.059 0.175 0.000 1.123 342 L HN -0.128 nan 8.230 nan 0.000 0.484 343 P HA -0.069 nan 4.420 nan 0.000 0.263 343 P C -0.504 176.863 177.300 0.112 0.000 1.175 343 P CA -0.056 63.145 63.100 0.169 0.000 0.761 343 P CB 0.437 32.241 31.700 0.173 0.000 0.794 344 A N 3.696 126.568 122.820 0.088 0.000 2.580 344 A HA 0.346 4.666 4.320 0.000 0.000 0.244 344 A C 1.481 179.082 177.584 0.029 0.000 1.045 344 A CA 0.769 52.840 52.037 0.058 0.000 0.761 344 A CB -1.344 17.684 19.000 0.046 0.000 0.962 344 A HN 0.971 nan 8.150 nan 0.000 0.512 345 G N 2.253 111.066 108.800 0.021 0.000 2.182 345 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 345 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 345 G C 0.565 175.447 174.900 -0.029 0.000 1.042 345 G CA 0.696 45.791 45.100 -0.008 0.000 0.775 345 G HN 1.131 nan 8.290 nan 0.000 0.501 346 T N -0.345 114.209 114.554 0.001 0.000 3.040 346 T HA 0.341 4.691 4.350 0.000 0.000 0.252 346 T C 0.819 175.510 174.700 -0.014 0.000 1.064 346 T CA 1.604 63.694 62.100 -0.017 0.000 1.110 346 T CB 0.481 69.406 68.868 0.096 0.000 0.921 346 T HN 0.601 nan 8.240 nan 0.000 0.480 347 T N 2.786 117.344 114.554 0.007 0.000 3.579 347 T HA 0.227 4.577 4.350 0.000 0.000 0.360 347 T C -1.836 172.836 174.700 -0.047 0.000 1.285 347 T CA -1.127 60.961 62.100 -0.019 0.000 1.127 347 T CB 1.972 70.846 68.868 0.009 0.000 1.244 347 T HN 0.265 nan 8.240 nan 0.000 0.476 348 D N 1.825 122.189 120.400 -0.060 0.000 2.294 348 D HA 0.256 4.896 4.640 0.000 0.000 0.250 348 D C 0.930 177.172 176.300 -0.096 0.000 1.058 348 D CA -0.762 53.201 54.000 -0.062 0.000 0.950 348 D CB 1.764 42.539 40.800 -0.041 0.000 1.158 348 D HN 0.452 nan 8.370 nan 0.000 0.453 349 K N -0.023 120.323 120.400 -0.089 0.000 2.280 349 K HA -0.182 4.138 4.320 0.000 0.000 0.202 349 K C 1.244 177.816 176.600 -0.048 0.000 1.047 349 K CA 1.064 57.293 56.287 -0.097 0.000 0.942 349 K CB 0.138 32.600 32.500 -0.064 0.000 0.739 349 K HN 0.271 nan 8.250 nan 0.000 0.457 350 E N 0.925 121.108 120.200 -0.028 0.000 2.118 350 E HA -0.181 4.169 4.350 0.000 0.000 0.195 350 E C 1.550 178.155 176.600 0.008 0.000 0.992 350 E CA 1.438 57.836 56.400 -0.003 0.000 0.804 350 E CB 0.073 29.768 29.700 -0.008 0.000 0.741 350 E HN 0.408 nan 8.360 nan 0.000 0.458 351 E N -0.025 120.166 120.200 -0.014 0.000 2.016 351 E HA -0.129 4.221 4.350 0.000 0.000 0.190 351 E C 1.998 178.621 176.600 0.039 0.000 0.985 351 E CA 0.866 57.267 56.400 0.003 0.000 0.802 351 E CB -0.136 29.549 29.700 -0.025 0.000 0.762 351 E HN 0.158 nan 8.360 nan 0.000 0.448 352 I N 1.601 122.158 120.570 -0.022 0.000 2.181 352 I HA -0.293 3.877 4.170 0.000 0.000 0.247 352 I C 2.297 178.504 176.117 0.150 0.000 1.081 352 I CA 1.617 62.936 61.300 0.032 0.000 1.340 352 I CB -1.861 36.005 38.000 -0.225 0.000 1.036 352 I HN 0.131 nan 8.210 nan 0.000 0.417 353 T N 1.093 115.711 114.554 0.108 0.000 2.821 353 T HA -0.036 4.314 4.350 0.000 0.000 0.267 353 T C 1.988 176.874 174.700 0.310 0.000 1.046 353 T CA 1.476 63.694 62.100 0.196 0.000 1.139 353 T CB -0.187 68.782 68.868 0.167 0.000 0.871 353 T HN 0.508 nan 8.240 nan 0.000 0.454 354 A N 1.455 124.398 122.820 0.205 0.000 1.970 354 A HA 0.001 4.321 4.320 0.000 0.000 0.216 354 A C 2.521 180.243 177.584 0.230 0.000 1.170 354 A CA 1.662 53.813 52.037 0.190 0.000 0.645 354 A CB -0.500 18.557 19.000 0.095 0.000 0.816 354 A HN 0.575 nan 8.150 nan 0.000 0.447 355 S N -0.733 115.115 115.700 0.247 0.000 2.406 355 S HA 0.002 4.473 4.470 0.000 0.000 0.224 355 S C 1.757 176.641 174.600 0.472 0.000 1.030 355 S CA 1.003 59.372 58.200 0.282 0.000 0.958 355 S CB -0.530 62.794 63.200 0.206 0.000 0.811 355 S HN 0.252 nan 8.310 nan 0.000 0.489 356 L N 0.261 121.799 121.223 0.524 0.000 2.191 356 L HA 0.160 4.500 4.340 0.000 0.000 0.212 356 L C 2.065 179.015 176.870 0.133 0.000 1.103 356 L CA 1.510 56.519 54.840 0.282 0.000 0.769 356 L CB -0.797 41.266 42.059 0.007 0.000 0.908 356 L HN 0.314 nan 8.230 nan 0.000 0.438 357 Y N -0.908 119.491 120.300 0.165 0.000 2.475 357 Y HA -0.021 4.529 4.550 0.000 0.000 0.289 357 Y C 2.541 178.536 175.900 0.158 0.000 1.121 357 Y CA 0.827 59.009 58.100 0.137 0.000 1.257 357 Y CB 0.011 38.535 38.460 0.106 0.000 1.026 357 Y HN 0.079 nan 8.280 nan 0.000 0.555 358 R N -1.116 119.575 120.500 0.318 0.000 2.073 358 R HA -0.093 4.248 4.340 0.000 0.000 0.229 358 R C 2.068 178.513 176.300 0.242 0.000 1.120 358 R CA 1.404 57.653 56.100 0.247 0.000 0.967 358 R CB -0.556 29.860 30.300 0.192 0.000 0.862 358 R HN 0.163 nan 8.270 nan 0.000 0.436 359 V N 0.593 120.662 119.914 0.259 0.000 2.427 359 V HA -0.183 3.937 4.120 0.000 0.000 0.248 359 V C 2.295 178.534 176.094 0.242 0.000 1.051 359 V CA 1.414 63.854 62.300 0.234 0.000 1.048 359 V CB -0.162 31.825 31.823 0.272 0.000 0.666 359 V HN 0.098 nan 8.190 nan 0.000 0.456 360 V N -0.087 119.956 119.914 0.215 0.000 2.283 360 V HA -0.182 3.939 4.120 0.000 0.000 0.243 360 V C 2.276 178.609 176.094 0.399 0.000 1.039 360 V CA 1.971 64.433 62.300 0.271 0.000 1.016 360 V CB -0.655 31.237 31.823 0.115 0.000 0.650 360 V HN 0.494 nan 8.190 nan 0.000 0.449 361 D N 0.317 120.915 120.400 0.330 0.000 2.104 361 D HA -0.180 4.460 4.640 0.000 0.000 0.194 361 D C 1.948 178.418 176.300 0.283 0.000 0.994 361 D CA 1.557 55.737 54.000 0.299 0.000 0.830 361 D CB -0.398 40.561 40.800 0.265 0.000 0.959 361 D HN 0.393 nan 8.370 nan 0.000 0.452 362 D N -0.485 120.091 120.400 0.293 0.000 2.097 362 D HA -0.153 4.487 4.640 0.000 0.000 0.195 362 D C 1.906 178.449 176.300 0.406 0.000 0.989 362 D CA 0.584 54.761 54.000 0.295 0.000 0.827 362 D CB -0.511 40.457 40.800 0.281 0.000 0.966 362 D HN 0.317 nan 8.370 nan 0.000 0.456 363 W N 1.937 123.402 121.300 0.274 0.000 2.321 363 W HA -0.183 4.477 4.660 0.000 0.000 0.306 363 W C 2.097 178.840 176.519 0.373 0.000 1.217 363 W CA 1.330 58.881 57.345 0.344 0.000 1.257 363 W CB -0.540 29.015 29.460 0.158 0.000 1.145 363 W HN -0.090 nan 8.180 nan 0.000 0.509 364 I N 0.312 121.012 120.570 0.217 0.000 2.315 364 I HA -0.261 3.909 4.170 0.000 0.000 0.248 364 I C 2.070 178.175 176.117 -0.020 0.000 1.117 364 I CA 1.731 63.016 61.300 -0.025 0.000 1.404 364 I CB -0.578 37.507 38.000 0.141 0.000 1.071 364 I HN 0.058 nan 8.210 nan 0.000 0.419 365 E N 0.291 120.532 120.200 0.068 0.000 2.299 365 E HA -0.124 4.226 4.350 0.000 0.000 0.193 365 E C 1.076 177.664 176.600 -0.021 0.000 0.998 365 E CA 0.633 57.051 56.400 0.031 0.000 0.851 365 E CB 0.137 29.878 29.700 0.069 0.000 0.795 365 E HN 0.456 nan 8.360 nan 0.000 0.492 366 D N -1.167 119.228 120.400 -0.007 0.000 2.392 366 D HA 0.029 4.669 4.640 0.000 0.000 0.206 366 D C 0.668 176.654 176.300 -0.524 0.000 1.046 366 D CA 0.739 54.601 54.000 -0.230 0.000 0.865 366 D CB 0.451 41.111 40.800 -0.233 0.000 0.969 366 D HN 0.206 nan 8.370 nan 0.000 0.509 367 Y N 0.296 120.510 120.300 -0.143 0.000 3.274 367 Y HA 0.338 4.888 4.550 0.000 0.000 0.174 367 Y C 2.250 177.916 175.900 -0.390 0.000 0.880 367 Y CA 0.002 57.990 58.100 -0.186 0.000 1.793 367 Y CB -0.860 37.487 38.460 -0.189 0.000 1.409 367 Y HN -0.172 nan 8.280 nan 0.000 0.368 368 A N 1.006 123.561 122.820 -0.442 0.000 1.896 368 A HA -0.309 4.012 4.320 0.000 0.000 0.220 368 A C 2.249 179.761 177.584 -0.120 0.000 1.206 368 A CA 3.337 55.174 52.037 -0.334 0.000 0.647 368 A CB -1.486 17.172 19.000 -0.570 0.000 0.828 368 A HN 0.578 nan 8.150 nan 0.000 0.455 369 S N -1.033 114.576 115.700 -0.151 0.000 2.500 369 S HA -0.107 4.363 4.470 0.000 0.000 0.239 369 S C 1.829 176.339 174.600 -0.149 0.000 0.989 369 S CA 0.938 59.077 58.200 -0.101 0.000 0.951 369 S CB -0.316 62.837 63.200 -0.078 0.000 0.759 369 S HN 0.555 nan 8.310 nan 0.000 0.523 370 R N 1.742 122.070 120.500 -0.287 0.000 2.075 370 R HA 0.198 4.538 4.340 0.000 0.000 0.226 370 R C 2.171 178.290 176.300 -0.302 0.000 1.114 370 R CA 1.389 57.227 56.100 -0.436 0.000 0.972 370 R CB -0.749 28.893 30.300 -1.097 0.000 0.869 370 R HN 0.762 nan 8.270 nan 0.000 0.437 371 I N -1.181 119.265 120.570 -0.206 0.000 3.855 371 I HA 0.186 4.356 4.170 0.000 0.000 0.327 371 I C -0.885 175.251 176.117 0.032 0.000 1.359 371 I CA -0.050 61.234 61.300 -0.027 0.000 1.142 371 I CB -0.029 38.024 38.000 0.089 0.000 1.041 371 I HN -0.147 nan 8.210 nan 0.000 0.403 372 D N 1.329 121.730 120.400 0.001 0.000 2.911 372 D HA -0.275 4.365 4.640 0.000 0.000 0.227 372 D C -0.218 176.119 176.300 0.062 0.000 1.164 372 D CA 0.960 54.969 54.000 0.015 0.000 0.782 372 D CB -1.649 39.152 40.800 0.001 0.000 1.094 372 D HN 0.594 nan 8.370 nan 0.000 0.425 373 F N 1.187 121.115 119.950 -0.037 0.000 2.472 373 F HA 0.300 4.827 4.527 0.000 0.000 0.364 373 F C 0.762 176.563 175.800 0.000 0.000 1.090 373 F CA -0.788 57.214 58.000 0.002 0.000 1.188 373 F CB 0.691 39.711 39.000 0.033 0.000 1.105 373 F HN -0.322 nan 8.300 nan 0.000 0.536 374 K N 5.734 125.792 120.400 -0.570 0.000 2.338 374 K HA 0.553 4.873 4.320 0.000 0.000 0.290 374 K C -1.106 175.223 176.600 -0.451 0.000 1.069 374 K CA -0.002 56.055 56.287 -0.383 0.000 0.941 374 K CB 0.174 32.510 32.500 -0.273 0.000 1.023 374 K HN 0.657 nan 8.250 nan 0.000 0.477 375 A N 3.920 126.701 122.820 -0.065 0.000 2.350 375 A HA 0.380 4.700 4.320 0.000 0.000 0.324 375 A C -1.212 176.465 177.584 0.155 0.000 1.118 375 A CA -0.812 51.334 52.037 0.182 0.000 0.783 375 A CB 1.006 20.301 19.000 0.492 0.000 1.236 375 A HN 0.774 nan 8.150 nan 0.000 0.457 376 D N 1.326 121.824 120.400 0.164 0.000 2.473 376 D HA 0.260 4.900 4.640 0.000 0.000 0.226 376 D C 1.541 177.936 176.300 0.158 0.000 1.089 376 D CA -0.500 53.580 54.000 0.133 0.000 0.883 376 D CB 0.617 41.470 40.800 0.089 0.000 1.029 376 D HN 0.547 nan 8.370 nan 0.000 0.517 377 R N 2.639 123.255 120.500 0.194 0.000 2.134 377 R HA -0.244 4.096 4.340 0.000 0.000 0.248 377 R C 0.596 176.950 176.300 0.090 0.000 1.143 377 R CA 1.517 57.733 56.100 0.194 0.000 0.957 377 R CB -0.585 29.930 30.300 0.359 0.000 0.867 377 R HN 0.378 nan 8.270 nan 0.000 0.441 378 D N 0.866 121.379 120.400 0.188 0.000 2.084 378 D HA -0.173 4.468 4.640 0.000 0.000 0.194 378 D C 2.198 178.532 176.300 0.057 0.000 0.990 378 D CA 1.478 55.581 54.000 0.173 0.000 0.826 378 D CB -0.342 40.565 40.800 0.179 0.000 0.971 378 D HN 0.461 nan 8.370 nan 0.000 0.453 379 Q N 0.193 120.029 119.800 0.060 0.000 2.135 379 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 379 Q C 2.526 178.531 176.000 0.008 0.000 0.981 379 Q CA 0.832 56.658 55.803 0.038 0.000 0.856 379 Q CB -0.045 28.724 28.738 0.052 0.000 0.902 379 Q HN 0.384 nan 8.270 nan 0.000 0.425 380 I N -0.310 120.260 120.570 -0.000 0.000 2.113 380 I HA -0.279 3.891 4.170 0.000 0.000 0.238 380 I C 2.271 178.316 176.117 -0.120 0.000 1.070 380 I CA 0.971 62.246 61.300 -0.042 0.000 1.332 380 I CB -0.509 37.475 38.000 -0.026 0.000 1.044 380 I HN 0.034 nan 8.210 nan 0.000 0.402 381 V N 1.153 120.931 119.914 -0.226 0.000 2.282 381 V HA -0.293 3.827 4.120 0.000 0.000 0.249 381 V C 2.550 178.559 176.094 -0.143 0.000 1.057 381 V CA 1.775 63.889 62.300 -0.310 0.000 1.032 381 V CB -0.798 30.616 31.823 -0.681 0.000 0.645 381 V HN 0.375 nan 8.190 nan 0.000 0.447 382 K N 0.417 120.774 120.400 -0.072 0.000 2.097 382 K HA -0.078 4.242 4.320 0.000 0.000 0.206 382 K C 2.304 178.891 176.600 -0.020 0.000 1.049 382 K CA 1.578 57.855 56.287 -0.018 0.000 0.933 382 K CB -0.918 31.590 32.500 0.014 0.000 0.717 382 K HN 0.494 nan 8.250 nan 0.000 0.442 383 A N 1.621 124.425 122.820 -0.027 0.000 1.865 383 A HA -0.161 4.159 4.320 0.000 0.000 0.217 383 A C 2.482 180.053 177.584 -0.022 0.000 1.191 383 A CA 2.442 54.468 52.037 -0.017 0.000 0.623 383 A CB -0.929 18.062 19.000 -0.014 0.000 0.826 383 A HN 0.156 nan 8.150 nan 0.000 0.444 384 V N -2.057 117.830 119.914 -0.046 0.000 2.548 384 V HA -0.139 3.981 4.120 0.000 0.000 0.249 384 V C 2.325 178.407 176.094 -0.022 0.000 1.055 384 V CA 1.694 63.970 62.300 -0.040 0.000 1.065 384 V CB -1.072 30.694 31.823 -0.094 0.000 0.681 384 V HN 0.433 nan 8.190 nan 0.000 0.462 385 L N 1.092 122.295 121.223 -0.033 0.000 2.083 385 L HA -0.041 4.299 4.340 0.000 0.000 0.209 385 L C 2.764 179.637 176.870 0.005 0.000 1.083 385 L CA 1.504 56.337 54.840 -0.012 0.000 0.752 385 L CB -0.791 41.260 42.059 -0.014 0.000 0.899 385 L HN 0.427 nan 8.230 nan 0.000 0.433 386 A N -0.198 122.624 122.820 0.004 0.000 2.292 386 A HA 0.006 4.326 4.320 0.000 0.000 0.205 386 A C 1.758 179.350 177.584 0.015 0.000 1.243 386 A CA 1.300 53.342 52.037 0.009 0.000 0.783 386 A CB -0.875 18.130 19.000 0.007 0.000 0.760 386 A HN 0.502 nan 8.150 nan 0.000 0.498 387 G N -1.658 107.155 108.800 0.021 0.000 3.215 387 G HA2 0.375 4.336 3.960 0.000 0.000 0.236 387 G HA3 0.375 4.336 3.960 0.000 0.000 0.236 387 G C 0.183 175.107 174.900 0.040 0.000 1.029 387 G CA -0.053 45.064 45.100 0.028 0.000 0.909 387 G HN 0.357 nan 8.290 nan 0.000 0.543 388 L N 1.707 122.957 121.223 0.045 0.000 2.483 388 L HA 0.413 4.753 4.340 0.000 0.000 0.275 388 L C 0.890 177.791 176.870 0.051 0.000 1.220 388 L CA -0.470 54.409 54.840 0.065 0.000 0.833 388 L CB 0.083 42.166 42.059 0.039 0.000 1.102 388 L HN 0.296 nan 8.230 nan 0.000 0.490 389 K N 0.000 120.443 120.400 0.071 0.000 2.780 389 K HA 0.000 4.320 4.320 0.000 0.000 0.191 389 K CA 0.000 56.321 56.287 0.057 0.000 0.838 389 K CB 0.000 32.530 32.500 0.051 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543