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 1vk6_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXDRIIEKLD HGWWVVSHEQ KLWLPKGELP YGEAANFDLV GQRALQIGEW DATA SEQUENCE QGEPVWLVQQ QRRHDXGSVR QVIDLDVGLF QLAGRGVQLA EFYRSHKYCG DATA SEQUENCE YCGHEXYPSK TEWAXLCSHC RERYYPQIAP CIIVAIRRDD SILLAQHTRH DATA SEQUENCE RNGVHTVLAG FVEVGETLEQ AVAREVXEES GIKVKNLRYV TSQPWPFPQS DATA SEQUENCE LXTAFXAEYD SGDIVIDPKE LLEANWYRYD DLPLLPPPGT VARRLIEDTV DATA SEQUENCE AXCRAEY 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.324 175.328 -0.007 0.000 0.993 0 H CA 0.000 56.008 56.048 -0.066 0.000 1.023 0 H CB 0.000 29.648 29.762 -0.190 0.000 1.292 3 R N 0.047 120.644 120.500 0.162 0.000 2.690 3 R HA 0.585 4.925 4.340 -0.000 0.000 0.269 3 R C -1.105 175.221 176.300 0.042 0.000 1.037 3 R CA -1.166 54.993 56.100 0.098 0.000 0.877 3 R CB 0.814 31.180 30.300 0.110 0.000 1.255 3 R HN 0.427 nan 8.270 nan 0.000 0.467 4 I N 2.954 123.534 120.570 0.016 0.000 2.587 4 I HA 0.049 4.219 4.170 -0.000 0.000 0.284 4 I C 0.576 176.658 176.117 -0.057 0.000 1.134 4 I CA -0.390 60.899 61.300 -0.017 0.000 1.410 4 I CB 0.413 38.406 38.000 -0.011 0.000 1.392 4 I HN 0.431 nan 8.210 nan 0.000 0.545 5 I N 6.959 127.469 120.570 -0.100 0.000 2.683 5 I HA -0.010 4.159 4.170 -0.000 0.000 0.286 5 I C 0.920 176.981 176.117 -0.094 0.000 1.175 5 I CA 0.584 61.798 61.300 -0.144 0.000 1.429 5 I CB -0.254 37.626 38.000 -0.200 0.000 1.371 5 I HN 0.577 nan 8.210 nan 0.000 0.569 6 E N 5.971 126.133 120.200 -0.062 0.000 2.284 6 E HA 0.281 4.631 4.350 -0.000 0.000 0.255 6 E C 0.902 177.488 176.600 -0.023 0.000 1.052 6 E CA -0.747 55.635 56.400 -0.030 0.000 0.904 6 E CB 1.206 30.905 29.700 -0.000 0.000 1.217 6 E HN 0.341 nan 8.360 nan 0.000 0.438 7 K N 0.292 120.683 120.400 -0.014 0.000 2.057 7 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 7 K C 1.861 178.474 176.600 0.021 0.000 1.050 7 K CA 1.034 57.312 56.287 -0.014 0.000 0.935 7 K CB -0.060 32.431 32.500 -0.015 0.000 0.715 7 K HN 0.300 nan 8.250 nan 0.000 0.439 8 L N 1.426 122.678 121.223 0.047 0.000 2.591 8 L HA 0.041 4.381 4.340 -0.000 0.000 0.228 8 L C -0.036 176.928 176.870 0.156 0.000 1.133 8 L CA -0.196 54.696 54.840 0.087 0.000 0.880 8 L CB -0.343 41.757 42.059 0.068 0.000 1.033 8 L HN 0.029 nan 8.230 nan 0.000 0.450 9 D N 0.268 120.767 120.400 0.165 0.000 2.472 9 D HA 0.076 4.716 4.640 -0.000 0.000 0.237 9 D C -0.241 176.342 176.300 0.472 0.000 1.141 9 D CA 0.767 54.935 54.000 0.280 0.000 0.875 9 D CB 0.700 41.616 40.800 0.195 0.000 1.192 9 D HN 0.178 nan 8.370 nan 0.000 0.450 10 H N -0.912 118.386 119.070 0.379 0.000 3.012 10 H HA 0.623 5.179 4.556 -0.000 0.000 0.367 10 H C 0.109 175.506 175.328 0.115 0.000 1.211 10 H CA -0.052 56.160 56.048 0.274 0.000 1.139 10 H CB 1.627 31.447 29.762 0.097 0.000 1.838 10 H HN 0.529 nan 8.280 nan 0.000 0.550 11 G N 1.071 109.700 108.800 -0.284 0.000 2.291 11 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.249 11 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.249 11 G C -1.877 172.600 174.900 -0.704 0.000 1.340 11 G CA -0.669 44.231 45.100 -0.333 0.000 1.017 11 G HN 0.520 nan 8.290 nan 0.000 0.470 12 W N 0.053 121.124 121.300 -0.382 0.000 2.520 12 W HA 0.711 5.371 4.660 -0.000 0.000 0.323 12 W C -0.947 175.325 176.519 -0.412 0.000 1.062 12 W CA -0.421 56.775 57.345 -0.247 0.000 1.215 12 W CB 1.373 30.808 29.460 -0.041 0.000 1.340 12 W HN 0.466 nan 8.180 nan 0.000 0.516 13 W N 3.172 124.624 121.300 0.254 0.000 2.362 13 W HA 0.549 5.209 4.660 -0.000 0.000 0.316 13 W C -1.009 175.592 176.519 0.137 0.000 1.024 13 W CA -1.033 56.421 57.345 0.183 0.000 1.270 13 W CB 1.000 30.483 29.460 0.037 0.000 1.273 13 W HN -0.159 nan 8.180 nan 0.000 0.424 14 V N 5.163 125.273 119.914 0.327 0.000 2.304 14 V HA 0.262 4.382 4.120 -0.000 0.000 0.269 14 V C -0.219 176.017 176.094 0.237 0.000 1.036 14 V CA -0.791 61.627 62.300 0.198 0.000 0.840 14 V CB 0.539 32.404 31.823 0.070 0.000 1.036 14 V HN 0.304 nan 8.190 nan 0.000 0.466 15 V N 4.310 124.384 119.914 0.265 0.000 2.313 15 V HA 0.487 4.607 4.120 -0.000 0.000 0.278 15 V C 0.189 176.400 176.094 0.196 0.000 1.017 15 V CA -0.055 62.396 62.300 0.252 0.000 0.823 15 V CB 1.529 33.551 31.823 0.332 0.000 1.010 15 V HN 0.773 nan 8.190 nan 0.000 0.443 16 S N 4.031 119.811 115.700 0.134 0.000 2.500 16 S HA 0.663 5.133 4.470 -0.000 0.000 0.301 16 S C -1.123 173.564 174.600 0.145 0.000 1.092 16 S CA -0.482 57.778 58.200 0.100 0.000 1.030 16 S CB 1.032 64.245 63.200 0.021 0.000 1.031 16 S HN 0.906 nan 8.310 nan 0.000 0.483 17 H N 2.442 121.516 119.070 0.006 0.000 3.026 17 H HA 0.233 4.789 4.556 -0.000 0.000 0.352 17 H C -0.940 174.390 175.328 0.004 0.000 1.090 17 H CA -0.224 55.824 56.048 0.000 0.000 1.268 17 H CB 1.008 30.765 29.762 -0.009 0.000 1.816 17 H HN 0.947 nan 8.280 nan 0.000 0.518 18 E N 4.236 124.189 120.200 -0.413 0.000 2.252 18 E HA -0.262 4.088 4.350 -0.000 0.000 0.218 18 E C -0.032 176.501 176.600 -0.112 0.000 1.253 18 E CA 1.009 57.217 56.400 -0.320 0.000 0.705 18 E CB -0.754 28.680 29.700 -0.444 0.000 1.172 18 E HN 0.821 nan 8.360 nan 0.000 0.369 19 Q N -3.068 116.678 119.800 -0.090 0.000 2.452 19 Q HA -0.269 4.070 4.340 -0.000 0.000 0.248 19 Q C -0.211 175.775 176.000 -0.025 0.000 0.874 19 Q CA 1.684 57.446 55.803 -0.068 0.000 1.208 19 Q CB -0.993 27.835 28.738 0.150 0.000 1.569 19 Q HN 0.432 nan 8.270 nan 0.000 0.579 20 K N 0.601 120.993 120.400 -0.013 0.000 2.295 20 K HA 0.832 5.152 4.320 -0.000 0.000 0.239 20 K C -0.287 176.344 176.600 0.051 0.000 0.991 20 K CA -0.779 55.535 56.287 0.045 0.000 0.845 20 K CB 1.667 34.216 32.500 0.082 0.000 1.197 20 K HN 0.192 nan 8.250 nan 0.000 0.441 21 L N -2.089 119.188 121.223 0.089 0.000 2.350 21 L HA 0.645 4.985 4.340 -0.000 0.000 0.260 21 L C -1.410 175.596 176.870 0.227 0.000 1.015 21 L CA -0.945 53.975 54.840 0.133 0.000 0.821 21 L CB 1.367 43.469 42.059 0.072 0.000 1.370 21 L HN 0.681 nan 8.230 nan 0.000 0.416 22 W N 3.686 125.012 121.300 0.044 0.000 2.345 22 W HA 0.551 5.211 4.660 -0.000 0.000 0.308 22 W C -1.247 175.302 176.519 0.049 0.000 1.273 22 W CA -0.865 56.511 57.345 0.051 0.000 1.243 22 W CB 0.781 30.269 29.460 0.047 0.000 1.260 22 W HN 0.398 nan 8.180 nan 0.000 0.509 23 L N 10.449 131.565 121.223 -0.178 0.000 2.529 23 L HA 0.246 4.585 4.340 -0.000 0.000 0.246 23 L C -1.975 174.698 176.870 -0.328 0.000 1.394 23 L CA -1.845 52.840 54.840 -0.257 0.000 0.906 23 L CB 0.879 42.897 42.059 -0.067 0.000 1.170 23 L HN 0.196 nan 8.230 nan 0.000 0.501 24 P HA 0.044 nan 4.420 nan 0.000 0.268 24 P C -0.057 177.144 177.300 -0.166 0.000 1.204 24 P CA 0.140 63.019 63.100 -0.369 0.000 0.768 24 P CB 0.752 32.127 31.700 -0.542 0.000 0.842 25 K N 1.743 122.109 120.400 -0.057 0.000 3.274 25 K HA -0.245 4.074 4.320 -0.000 0.000 0.305 25 K C 0.997 177.584 176.600 -0.022 0.000 1.225 25 K CA 0.857 57.131 56.287 -0.021 0.000 0.904 25 K CB -2.508 29.990 32.500 -0.004 0.000 1.227 25 K HN 0.918 nan 8.250 nan 0.000 0.453 26 G N 0.180 108.957 108.800 -0.039 0.000 2.143 26 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.249 26 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.249 26 G C -0.233 174.648 174.900 -0.032 0.000 0.981 26 G CA 0.791 45.876 45.100 -0.025 0.000 0.665 26 G HN 0.502 nan 8.290 nan 0.000 0.528 27 E N -0.914 119.254 120.200 -0.053 0.000 2.244 27 E HA 0.638 4.988 4.350 -0.000 0.000 0.266 27 E C -0.436 176.130 176.600 -0.058 0.000 0.914 27 E CA -1.235 55.153 56.400 -0.021 0.000 0.794 27 E CB 2.074 31.788 29.700 0.024 0.000 1.210 27 E HN 0.120 nan 8.360 nan 0.000 0.414 28 L N 3.264 124.500 121.223 0.022 0.000 2.360 28 L HA 0.251 4.590 4.340 -0.000 0.000 0.276 28 L C -2.441 174.479 176.870 0.084 0.000 1.121 28 L CA -1.540 53.329 54.840 0.048 0.000 0.845 28 L CB 0.204 42.325 42.059 0.103 0.000 1.143 28 L HN 0.281 nan 8.230 nan 0.000 0.452 29 P HA 0.029 nan 4.420 nan 0.000 0.263 29 P C -1.905 175.327 177.300 -0.114 0.000 1.195 29 P CA 0.527 63.321 63.100 -0.509 0.000 0.762 29 P CB 0.053 31.216 31.700 -0.897 0.000 0.799 30 Y N 3.338 123.513 120.300 -0.209 0.000 2.386 30 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 30 Y C 0.276 176.225 175.900 0.081 0.000 1.002 30 Y CA 0.258 58.181 58.100 -0.296 0.000 1.068 30 Y CB 1.549 39.571 38.460 -0.731 0.000 1.203 30 Y HN 0.771 nan 8.280 nan 0.000 0.443 31 G N 4.149 112.491 108.800 -0.764 0.000 2.293 31 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.282 31 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.282 31 G C -1.483 173.279 174.900 -0.229 0.000 1.299 31 G CA -1.079 43.609 45.100 -0.687 0.000 1.018 31 G HN 0.645 nan 8.290 nan 0.000 0.478 32 E N 0.399 120.544 120.200 -0.090 0.000 2.360 32 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 32 E C 1.527 178.188 176.600 0.101 0.000 1.022 32 E CA 0.240 56.699 56.400 0.098 0.000 0.887 32 E CB 1.419 31.151 29.700 0.054 0.000 0.990 32 E HN 0.873 nan 8.360 nan 0.000 0.426 33 A N 3.609 126.473 122.820 0.074 0.000 1.948 33 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 33 A C 2.132 179.569 177.584 -0.246 0.000 1.177 33 A CA 2.068 53.891 52.037 -0.357 0.000 0.636 33 A CB -0.583 18.170 19.000 -0.413 0.000 0.815 33 A HN 0.712 nan 8.150 nan 0.000 0.449 34 A N 0.001 122.732 122.820 -0.149 0.000 2.019 34 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 34 A C 1.715 179.183 177.584 -0.194 0.000 1.164 34 A CA 1.573 53.525 52.037 -0.143 0.000 0.644 34 A CB -0.506 18.438 19.000 -0.094 0.000 0.805 34 A HN 0.548 nan 8.150 nan 0.000 0.449 35 N N -1.168 117.353 118.700 -0.299 0.000 2.515 35 N HA 0.023 4.763 4.740 -0.000 0.000 0.185 35 N C -0.008 175.063 175.510 -0.732 0.000 1.109 35 N CA 0.771 53.513 53.050 -0.513 0.000 0.903 35 N CB -0.172 37.943 38.487 -0.621 0.000 0.969 35 N HN 0.515 nan 8.380 nan 0.000 0.450 36 F N 0.054 119.942 119.950 -0.103 0.000 2.683 36 F HA 0.205 4.732 4.527 -0.000 0.000 0.306 36 F C 0.478 176.246 175.800 -0.054 0.000 1.102 36 F CA -0.888 57.116 58.000 0.006 0.000 1.244 36 F CB 0.107 39.091 39.000 -0.027 0.000 1.029 36 F HN -0.192 nan 8.300 nan 0.000 0.545 37 D N 1.142 121.522 120.400 -0.033 0.000 2.708 37 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 37 D C 0.621 176.837 176.300 -0.141 0.000 1.146 37 D CA 0.617 54.564 54.000 -0.088 0.000 0.662 37 D CB -1.042 39.716 40.800 -0.071 0.000 1.059 37 D HN 0.391 nan 8.370 nan 0.000 0.428 38 L N -0.741 120.356 121.223 -0.209 0.000 2.664 38 L HA 0.194 4.533 4.340 -0.000 0.000 0.233 38 L C 0.802 177.512 176.870 -0.267 0.000 1.113 38 L CA -0.275 54.387 54.840 -0.296 0.000 0.896 38 L CB 0.530 42.248 42.059 -0.568 0.000 1.163 38 L HN -0.053 nan 8.230 nan 0.000 0.497 39 V N 1.259 121.047 119.914 -0.210 0.000 2.617 39 V HA 0.146 4.266 4.120 -0.000 0.000 0.304 39 V C 1.414 177.438 176.094 -0.118 0.000 1.040 39 V CA 1.388 63.596 62.300 -0.153 0.000 1.149 39 V CB 0.321 32.077 31.823 -0.112 0.000 0.914 39 V HN 0.650 nan 8.190 nan 0.000 0.487 40 G N 3.166 111.907 108.800 -0.098 0.000 2.217 40 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.246 40 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.246 40 G C 0.211 175.070 174.900 -0.067 0.000 0.990 40 G CA -0.131 44.926 45.100 -0.071 0.000 0.627 40 G HN 0.595 nan 8.290 nan 0.000 0.522 41 Q N 0.237 119.985 119.800 -0.087 0.000 2.368 41 Q HA 0.429 4.769 4.340 -0.000 0.000 0.237 41 Q C 0.584 176.564 176.000 -0.033 0.000 0.987 41 Q CA -0.294 55.471 55.803 -0.063 0.000 0.896 41 Q CB 0.902 29.591 28.738 -0.080 0.000 1.241 41 Q HN 0.564 nan 8.270 nan 0.000 0.485 42 R N 0.191 120.695 120.500 0.006 0.000 2.254 42 R HA 0.577 4.917 4.340 -0.000 0.000 0.318 42 R C -1.129 175.229 176.300 0.096 0.000 1.031 42 R CA -0.045 56.082 56.100 0.045 0.000 0.905 42 R CB 0.590 30.924 30.300 0.055 0.000 1.050 42 R HN 0.668 nan 8.270 nan 0.000 0.456 43 A N 4.030 126.926 122.820 0.126 0.000 2.430 43 A HA 0.668 4.988 4.320 -0.000 0.000 0.300 43 A C -1.847 175.958 177.584 0.368 0.000 1.124 43 A CA -0.781 51.403 52.037 0.246 0.000 0.766 43 A CB 1.744 20.861 19.000 0.195 0.000 1.328 43 A HN 0.584 nan 8.150 nan 0.000 0.424 44 L N 0.153 121.674 121.223 0.496 0.000 2.409 44 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 44 L C -0.218 176.957 176.870 0.508 0.000 0.980 44 L CA -0.116 55.021 54.840 0.496 0.000 0.826 44 L CB 2.023 44.328 42.059 0.411 0.000 1.268 44 L HN 0.829 nan 8.230 nan 0.000 0.407 45 Q N 4.511 124.544 119.800 0.388 0.000 2.296 45 Q HA 0.302 4.642 4.340 -0.000 0.000 0.263 45 Q C 0.612 176.654 176.000 0.069 0.000 1.026 45 Q CA 0.105 55.868 55.803 -0.067 0.000 0.912 45 Q CB 0.682 29.178 28.738 -0.403 0.000 1.198 45 Q HN 0.822 nan 8.270 nan 0.000 0.407 46 I N 0.636 121.181 120.570 -0.041 0.000 4.018 46 I HA 0.558 4.728 4.170 -0.000 0.000 0.337 46 I C 0.519 176.566 176.117 -0.118 0.000 1.327 46 I CA -0.011 61.234 61.300 -0.091 0.000 1.100 46 I CB 0.632 38.498 38.000 -0.222 0.000 1.025 46 I HN 0.598 nan 8.210 nan 0.000 0.396 47 G N 1.873 110.599 108.800 -0.123 0.000 2.325 47 G HA2 0.371 4.331 3.960 -0.000 0.000 0.295 47 G HA3 0.371 4.331 3.960 -0.000 0.000 0.295 47 G C -1.978 172.863 174.900 -0.099 0.000 1.274 47 G CA -0.379 44.669 45.100 -0.086 0.000 0.857 47 G HN 0.461 nan 8.290 nan 0.000 0.499 48 E N -1.279 118.909 120.200 -0.020 0.000 2.340 48 E HA 0.602 4.952 4.350 -0.000 0.000 0.273 48 E C -1.607 175.094 176.600 0.168 0.000 0.891 48 E CA -1.181 55.242 56.400 0.038 0.000 0.757 48 E CB 3.074 32.780 29.700 0.011 0.000 1.231 48 E HN 0.665 nan 8.360 nan 0.000 0.439 49 W N 3.454 124.745 121.300 -0.016 0.000 2.830 49 W HA 0.140 4.800 4.660 -0.000 0.000 0.335 49 W C -0.799 175.790 176.519 0.116 0.000 1.043 49 W CA -0.709 56.605 57.345 -0.051 0.000 1.239 49 W CB 1.633 30.901 29.460 -0.320 0.000 1.378 49 W HN 0.672 nan 8.180 nan 0.000 0.456 50 Q N 3.216 122.721 119.800 -0.492 0.000 2.443 50 Q HA -0.191 4.149 4.340 -0.000 0.000 0.337 50 Q C 0.870 176.840 176.000 -0.050 0.000 1.401 50 Q CA 1.819 57.421 55.803 -0.335 0.000 0.943 50 Q CB -1.758 26.761 28.738 -0.365 0.000 1.177 50 Q HN 1.062 nan 8.270 nan 0.000 0.394 51 G N 0.268 109.046 108.800 -0.037 0.000 2.341 51 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.292 51 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.292 51 G C -0.116 174.829 174.900 0.075 0.000 1.021 51 G CA 0.985 46.093 45.100 0.013 0.000 0.905 51 G HN 0.388 nan 8.290 nan 0.000 0.508 52 E N -0.171 120.121 120.200 0.154 0.000 2.314 52 E HA 0.346 4.695 4.350 -0.000 0.000 0.272 52 E C -2.708 173.986 176.600 0.157 0.000 0.884 52 E CA -1.927 54.593 56.400 0.201 0.000 0.753 52 E CB 2.880 32.803 29.700 0.372 0.000 1.213 52 E HN 0.088 nan 8.360 nan 0.000 0.432 53 P HA 0.086 nan 4.420 nan 0.000 0.271 53 P C -0.352 176.758 177.300 -0.317 0.000 1.218 53 P CA -0.291 62.615 63.100 -0.324 0.000 0.780 53 P CB 0.648 31.911 31.700 -0.728 0.000 0.901 54 V N 3.185 122.880 119.914 -0.365 0.000 2.370 54 V HA 0.310 4.430 4.120 -0.000 0.000 0.283 54 V C -0.437 175.413 176.094 -0.406 0.000 1.023 54 V CA -0.315 61.838 62.300 -0.245 0.000 0.857 54 V CB 0.617 32.362 31.823 -0.130 0.000 0.985 54 V HN 0.541 nan 8.190 nan 0.000 0.443 55 W N 4.669 125.896 121.300 -0.122 0.000 2.573 55 W HA 0.695 5.355 4.660 -0.000 0.000 0.326 55 W C -0.451 176.116 176.519 0.080 0.000 1.049 55 W CA -0.743 56.583 57.345 -0.031 0.000 1.220 55 W CB 1.718 31.119 29.460 -0.099 0.000 1.373 55 W HN 0.390 nan 8.180 nan 0.000 0.507 56 L N 4.405 125.844 121.223 0.361 0.000 2.289 56 L HA 0.765 5.104 4.340 -0.000 0.000 0.285 56 L C -0.834 176.225 176.870 0.315 0.000 1.049 56 L CA -0.599 54.398 54.840 0.262 0.000 0.804 56 L CB 0.984 43.128 42.059 0.141 0.000 1.195 56 L HN 0.237 nan 8.230 nan 0.000 0.428 57 V N 4.565 124.639 119.914 0.267 0.000 2.709 57 V HA 0.427 4.547 4.120 -0.000 0.000 0.308 57 V C -0.652 175.530 176.094 0.146 0.000 1.062 57 V CA -0.708 61.718 62.300 0.211 0.000 0.901 57 V CB 1.826 33.774 31.823 0.209 0.000 1.003 57 V HN 0.715 nan 8.190 nan 0.000 0.425 58 Q N 3.968 123.839 119.800 0.118 0.000 2.430 58 Q HA 0.575 4.915 4.340 -0.000 0.000 0.245 58 Q C -0.723 175.303 176.000 0.042 0.000 1.021 58 Q CA -0.113 55.750 55.803 0.100 0.000 0.867 58 Q CB 1.676 30.486 28.738 0.121 0.000 1.210 58 Q HN 0.700 nan 8.270 nan 0.000 0.487 59 Q N 1.895 121.700 119.800 0.008 0.000 2.386 59 Q HA 0.183 4.523 4.340 -0.000 0.000 0.274 59 Q C -1.767 174.126 176.000 -0.178 0.000 1.011 59 Q CA -0.469 55.269 55.803 -0.110 0.000 0.867 59 Q CB 2.401 31.060 28.738 -0.132 0.000 1.409 59 Q HN 0.577 nan 8.270 nan 0.000 0.395 60 Q N 2.628 122.203 119.800 -0.375 0.000 2.243 60 Q HA 0.380 4.720 4.340 -0.000 0.000 0.252 60 Q C -0.959 174.839 176.000 -0.337 0.000 0.909 60 Q CA -0.504 55.050 55.803 -0.414 0.000 0.922 60 Q CB 0.899 29.210 28.738 -0.712 0.000 1.215 60 Q HN 0.390 nan 8.270 nan 0.000 0.427 61 R N 2.455 122.770 120.500 -0.309 0.000 2.664 61 R HA 0.246 4.586 4.340 -0.000 0.000 0.286 61 R C 0.578 176.746 176.300 -0.219 0.000 0.967 61 R CA -0.448 55.410 56.100 -0.403 0.000 0.933 61 R CB 1.021 30.824 30.300 -0.829 0.000 1.146 61 R HN 0.782 nan 8.270 nan 0.000 0.468 62 R N 0.541 120.911 120.500 -0.217 0.000 2.083 62 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 62 R C -0.056 176.038 176.300 -0.343 0.000 1.137 62 R CA 1.711 57.645 56.100 -0.278 0.000 0.951 62 R CB 0.119 30.235 30.300 -0.307 0.000 0.851 62 R HN 0.589 nan 8.270 nan 0.000 0.434 63 H N -0.410 118.712 119.070 0.088 0.000 2.771 63 H HA 0.293 4.849 4.556 -0.000 0.000 0.367 63 H C -0.637 174.867 175.328 0.293 0.000 1.172 63 H CA -0.499 55.646 56.048 0.163 0.000 1.186 63 H CB 1.375 31.233 29.762 0.160 0.000 1.790 63 H HN 0.130 nan 8.280 nan 0.000 0.556 67 S N -1.333 114.431 115.700 0.105 0.000 2.579 67 S HA 0.222 4.692 4.470 -0.000 0.000 0.275 67 S C 1.444 176.121 174.600 0.129 0.000 1.345 67 S CA 0.304 58.584 58.200 0.133 0.000 1.031 67 S CB 1.394 64.678 63.200 0.141 0.000 0.892 67 S HN 1.456 nan 8.310 nan 0.000 0.529 68 V N 5.638 125.650 119.914 0.165 0.000 3.141 68 V HA -0.004 4.116 4.120 -0.000 0.000 0.265 68 V C 2.323 178.569 176.094 0.254 0.000 1.126 68 V CA 1.453 63.847 62.300 0.157 0.000 1.141 68 V CB -0.726 31.144 31.823 0.080 0.000 0.743 68 V HN 0.881 nan 8.190 nan 0.000 0.492 69 R N -0.452 120.189 120.500 0.235 0.000 2.127 69 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 69 R C 2.218 178.501 176.300 -0.027 0.000 1.134 69 R CA 1.823 57.989 56.100 0.108 0.000 0.975 69 R CB -0.298 30.085 30.300 0.139 0.000 0.865 69 R HN 0.622 nan 8.270 nan 0.000 0.447 70 Q N 0.074 119.888 119.800 0.023 0.000 2.234 70 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 70 Q C 2.016 177.989 176.000 -0.045 0.000 0.980 70 Q CA 1.391 57.187 55.803 -0.011 0.000 0.869 70 Q CB -0.016 28.731 28.738 0.015 0.000 0.912 70 Q HN 0.207 nan 8.270 nan 0.000 0.436 71 V N 0.689 120.593 119.914 -0.017 0.000 2.626 71 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 71 V C 2.022 178.035 176.094 -0.133 0.000 1.067 71 V CA 1.152 63.432 62.300 -0.034 0.000 1.081 71 V CB -0.520 31.327 31.823 0.040 0.000 0.686 71 V HN 0.366 nan 8.190 nan 0.000 0.468 72 I N 1.063 121.420 120.570 -0.355 0.000 2.145 72 I HA -0.336 3.834 4.170 -0.000 0.000 0.244 72 I C 2.050 178.011 176.117 -0.259 0.000 1.075 72 I CA 2.206 63.184 61.300 -0.537 0.000 1.332 72 I CB -0.474 37.102 38.000 -0.707 0.000 1.033 72 I HN 0.371 nan 8.210 nan 0.000 0.410 73 D N 0.272 120.565 120.400 -0.178 0.000 2.277 73 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 73 D C 2.185 178.437 176.300 -0.080 0.000 0.962 73 D CA 0.725 54.661 54.000 -0.108 0.000 0.865 73 D CB 0.027 40.781 40.800 -0.077 0.000 0.939 73 D HN 0.298 nan 8.370 nan 0.000 0.510 74 L N -0.491 120.680 121.223 -0.087 0.000 2.022 74 L HA 0.080 4.420 4.340 -0.000 0.000 0.204 74 L C 0.738 177.559 176.870 -0.083 0.000 1.076 74 L CA 0.795 55.593 54.840 -0.070 0.000 0.749 74 L CB 0.149 42.165 42.059 -0.072 0.000 0.903 74 L HN 0.044 nan 8.230 nan 0.000 0.439 75 D N -1.245 119.075 120.400 -0.132 0.000 2.931 75 D HA 0.118 4.758 4.640 -0.000 0.000 0.215 75 D C 0.482 176.679 176.300 -0.172 0.000 1.297 75 D CA -0.112 53.803 54.000 -0.142 0.000 0.892 75 D CB 2.471 43.154 40.800 -0.195 0.000 1.642 75 D HN -0.056 nan 8.370 nan 0.000 0.560 76 V N 2.340 122.184 119.914 -0.116 0.000 2.548 76 V HA 0.139 4.259 4.120 -0.000 0.000 0.249 76 V C 1.970 178.019 176.094 -0.076 0.000 1.055 76 V CA 1.994 64.246 62.300 -0.081 0.000 1.065 76 V CB -0.610 31.180 31.823 -0.054 0.000 0.681 76 V HN 0.538 nan 8.190 nan 0.000 0.462 77 G N 0.112 108.811 108.800 -0.169 0.000 2.394 77 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 77 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 77 G C 1.587 176.005 174.900 -0.803 0.000 1.176 77 G CA 0.938 45.848 45.100 -0.316 0.000 0.786 77 G HN 0.475 nan 8.290 nan 0.000 0.533 78 L N -0.439 120.095 121.223 -1.149 0.000 2.141 78 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 78 L C 2.540 179.024 176.870 -0.643 0.000 1.094 78 L CA 0.752 54.867 54.840 -1.209 0.000 0.763 78 L CB -0.310 41.000 42.059 -1.248 0.000 0.908 78 L HN 0.275 nan 8.230 nan 0.000 0.437 79 F N 0.826 120.443 119.950 -0.554 0.000 2.087 79 F HA -0.354 4.172 4.527 -0.000 0.000 0.299 79 F C 2.620 178.166 175.800 -0.424 0.000 1.100 79 F CA 1.812 59.554 58.000 -0.429 0.000 1.226 79 F CB -0.308 38.464 39.000 -0.381 0.000 0.983 79 F HN 0.125 nan 8.300 nan 0.000 0.479 80 Q N 0.538 119.977 119.800 -0.602 0.000 2.050 80 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 80 Q C 2.538 178.210 176.000 -0.546 0.000 0.980 80 Q CA 2.024 57.448 55.803 -0.631 0.000 0.840 80 Q CB -0.859 27.669 28.738 -0.350 0.000 0.898 80 Q HN 0.502 nan 8.270 nan 0.000 0.424 81 L N 0.207 121.142 121.223 -0.480 0.000 1.994 81 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 81 L C 2.555 179.191 176.870 -0.391 0.000 1.071 81 L CA 1.365 55.961 54.840 -0.407 0.000 0.745 81 L CB -0.735 41.078 42.059 -0.410 0.000 0.892 81 L HN 0.140 nan 8.230 nan 0.000 0.431 82 A N 0.135 122.712 122.820 -0.405 0.000 1.883 82 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 82 A C 2.387 179.766 177.584 -0.342 0.000 1.186 82 A CA 1.950 53.799 52.037 -0.312 0.000 0.624 82 A CB -1.456 17.391 19.000 -0.256 0.000 0.822 82 A HN 0.473 nan 8.150 nan 0.000 0.444 83 G N -1.011 107.496 108.800 -0.489 0.000 2.432 83 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 83 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 83 G C 1.746 176.426 174.900 -0.368 0.000 1.135 83 G CA 0.790 45.611 45.100 -0.466 0.000 0.767 83 G HN 0.549 nan 8.290 nan 0.000 0.550 84 R N 0.121 120.383 120.500 -0.397 0.000 2.092 84 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 84 R C 2.901 178.984 176.300 -0.362 0.000 1.119 84 R CA 0.873 56.759 56.100 -0.356 0.000 0.970 84 R CB -0.535 29.533 30.300 -0.387 0.000 0.864 84 R HN 0.360 nan 8.270 nan 0.000 0.440 85 G N 0.735 109.336 108.800 -0.332 0.000 2.491 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 85 G C 1.459 176.197 174.900 -0.270 0.000 1.180 85 G CA 0.953 45.892 45.100 -0.269 0.000 0.774 85 G HN 0.136 nan 8.290 nan 0.000 0.562 86 V N 0.709 120.429 119.914 -0.323 0.000 2.343 86 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 86 V C 2.783 178.539 176.094 -0.563 0.000 1.051 86 V CA 2.366 64.390 62.300 -0.461 0.000 1.036 86 V CB -0.489 30.964 31.823 -0.616 0.000 0.654 86 V HN 0.463 nan 8.190 nan 0.000 0.451 87 Q N 0.023 119.563 119.800 -0.434 0.000 2.050 87 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 87 Q C 1.990 177.912 176.000 -0.129 0.000 0.980 87 Q CA 2.038 57.762 55.803 -0.132 0.000 0.840 87 Q CB -0.634 28.131 28.738 0.045 0.000 0.898 87 Q HN 0.530 nan 8.270 nan 0.000 0.424 88 L N 0.140 121.205 121.223 -0.264 0.000 2.042 88 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 88 L C 2.130 178.777 176.870 -0.371 0.000 1.076 88 L CA 2.247 56.867 54.840 -0.366 0.000 0.749 88 L CB -1.072 40.680 42.059 -0.512 0.000 0.893 88 L HN 0.279 nan 8.230 nan 0.000 0.432 89 A N -1.049 121.636 122.820 -0.225 0.000 1.940 89 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 89 A C 2.177 179.758 177.584 -0.005 0.000 1.176 89 A CA 1.726 53.722 52.037 -0.068 0.000 0.631 89 A CB -0.548 18.426 19.000 -0.045 0.000 0.814 89 A HN 0.515 nan 8.150 nan 0.000 0.446 90 E N -1.069 119.112 120.200 -0.032 0.000 2.107 90 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 90 E C 1.691 178.371 176.600 0.134 0.000 0.982 90 E CA 0.840 57.276 56.400 0.060 0.000 0.809 90 E CB -0.457 29.322 29.700 0.131 0.000 0.756 90 E HN 0.690 nan 8.360 nan 0.000 0.459 91 F N 0.939 120.892 119.950 0.005 0.000 2.102 91 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 91 F C 2.001 177.959 175.800 0.264 0.000 1.105 91 F CA 1.311 59.377 58.000 0.109 0.000 1.239 91 F CB -0.401 38.597 39.000 -0.003 0.000 0.991 91 F HN -0.036 nan 8.300 nan 0.000 0.474 92 Y N 0.699 121.028 120.300 0.047 0.000 2.165 92 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 92 Y C 2.808 178.644 175.900 -0.108 0.000 1.155 92 Y CA 1.558 59.617 58.100 -0.068 0.000 1.164 92 Y CB -1.399 37.099 38.460 0.062 0.000 0.978 92 Y HN 0.123 nan 8.280 nan 0.000 0.513 93 R N 0.389 120.952 120.500 0.106 0.000 2.096 93 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 93 R C 2.192 178.445 176.300 -0.079 0.000 1.127 93 R CA 1.598 57.710 56.100 0.019 0.000 0.968 93 R CB -0.251 30.064 30.300 0.026 0.000 0.861 93 R HN 0.406 nan 8.270 nan 0.000 0.440 94 S N -1.415 114.187 115.700 -0.163 0.000 2.607 94 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 94 S C 0.274 174.441 174.600 -0.721 0.000 0.969 94 S CA 0.433 58.414 58.200 -0.365 0.000 0.927 94 S CB -0.043 62.935 63.200 -0.369 0.000 0.772 94 S HN 0.511 nan 8.310 nan 0.000 0.533 95 H N -0.212 118.678 119.070 -0.300 0.000 2.637 95 H HA 0.398 4.954 4.556 -0.000 0.000 0.245 95 H C 1.179 176.350 175.328 -0.261 0.000 1.190 95 H CA -0.404 55.413 56.048 -0.385 0.000 0.934 95 H CB 0.506 29.879 29.762 -0.649 0.000 1.950 95 H HN 0.263 nan 8.280 nan 0.000 0.614 96 K N 0.306 120.617 120.400 -0.150 0.000 2.097 96 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 96 K C -0.466 175.864 176.600 -0.450 0.000 1.049 96 K CA 1.285 57.405 56.287 -0.277 0.000 0.933 96 K CB 0.269 32.589 32.500 -0.300 0.000 0.717 96 K HN 0.229 nan 8.250 nan 0.000 0.442 97 Y N -0.754 119.528 120.300 -0.029 0.000 2.487 97 Y HA 0.265 4.815 4.550 -0.000 0.000 0.337 97 Y C -0.273 175.653 175.900 0.043 0.000 1.076 97 Y CA -1.458 56.650 58.100 0.014 0.000 1.115 97 Y CB 1.274 39.726 38.460 -0.012 0.000 1.235 97 Y HN -0.066 nan 8.280 nan 0.000 0.468 98 C N 2.339 121.822 119.300 0.306 0.000 2.566 98 C HA 0.379 4.839 4.460 -0.000 0.000 0.393 98 C C 1.761 176.946 174.990 0.324 0.000 1.309 98 C CA 0.267 59.500 59.018 0.358 0.000 1.801 98 C CB -0.898 27.084 27.740 0.403 0.000 2.493 98 C HN 1.106 nan 8.230 nan 0.000 0.575 99 G N 3.398 112.391 108.800 0.323 0.000 2.471 99 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 99 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 99 G C 0.964 175.940 174.900 0.127 0.000 1.125 99 G CA 0.932 46.135 45.100 0.171 0.000 0.775 99 G HN 0.885 nan 8.290 nan 0.000 0.548 100 Y N -0.140 120.319 120.300 0.266 0.000 2.206 100 Y HA -0.002 4.548 4.550 -0.000 0.000 0.292 100 Y C 2.870 178.868 175.900 0.163 0.000 1.123 100 Y CA 1.294 59.502 58.100 0.180 0.000 1.142 100 Y CB -0.166 38.381 38.460 0.145 0.000 1.006 100 Y HN 0.370 nan 8.280 nan 0.000 0.518 101 C N -3.183 116.339 119.300 0.371 0.000 3.724 101 C HA 0.737 5.197 4.460 -0.000 0.000 0.327 101 C C 1.853 177.011 174.990 0.280 0.000 1.490 101 C CA 0.010 59.218 59.018 0.317 0.000 1.825 101 C CB 0.511 28.476 27.740 0.376 0.000 2.613 101 C HN 0.732 nan 8.230 nan 0.000 0.692 102 G N 0.733 109.679 108.800 0.244 0.000 2.176 102 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.253 102 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.253 102 G C 0.000 174.986 174.900 0.142 0.000 0.979 102 G CA 0.622 45.799 45.100 0.130 0.000 0.641 102 G HN 0.820 nan 8.290 nan 0.000 0.530 103 H N 0.794 119.966 119.070 0.169 0.000 2.544 103 H HA 0.368 4.924 4.556 -0.000 0.000 0.365 103 H C 0.799 176.261 175.328 0.224 0.000 1.268 103 H CA 0.059 56.211 56.048 0.174 0.000 1.400 103 H CB 0.696 30.526 29.762 0.112 0.000 1.538 103 H HN 0.463 nan 8.280 nan 0.000 0.597 107 P HA 0.212 nan 4.420 nan 0.000 0.276 107 P C -0.092 177.182 177.300 -0.042 0.000 1.230 107 P CA -0.067 62.975 63.100 -0.097 0.000 0.776 107 P CB 1.513 33.137 31.700 -0.128 0.000 0.888 108 S N 2.095 117.775 115.700 -0.033 0.000 2.568 108 S HA 0.025 4.495 4.470 -0.000 0.000 0.282 108 S C 1.021 175.607 174.600 -0.024 0.000 1.338 108 S CA -0.080 58.094 58.200 -0.044 0.000 1.045 108 S CB 0.104 63.275 63.200 -0.050 0.000 0.873 108 S HN 0.306 nan 8.310 nan 0.000 0.516 109 K N 1.651 121.983 120.400 -0.113 0.000 2.379 109 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 109 K C 1.511 177.709 176.600 -0.670 0.000 1.031 109 K CA 0.947 57.051 56.287 -0.305 0.000 1.037 109 K CB 0.048 32.453 32.500 -0.158 0.000 0.824 109 K HN 0.833 nan 8.250 nan 0.000 0.516 110 T N -2.156 112.147 114.554 -0.418 0.000 3.010 110 T HA 0.206 4.556 4.350 -0.000 0.000 0.257 110 T C 0.300 174.868 174.700 -0.219 0.000 1.020 110 T CA -0.315 61.575 62.100 -0.350 0.000 0.938 110 T CB 0.387 69.159 68.868 -0.161 0.000 1.049 110 T HN -0.017 nan 8.240 nan 0.000 0.522 111 E N -0.615 119.510 120.200 -0.125 0.000 2.449 111 E HA 0.344 4.694 4.350 -0.000 0.000 0.278 111 E C -1.677 174.943 176.600 0.033 0.000 0.992 111 E CA -1.108 55.296 56.400 0.006 0.000 0.807 111 E CB 1.298 31.078 29.700 0.134 0.000 1.350 111 E HN 0.340 nan 8.360 nan 0.000 0.462 112 W N 1.650 123.083 121.300 0.222 0.000 2.081 112 W HA 0.496 5.156 4.660 -0.000 0.000 0.433 112 W C 0.095 176.641 176.519 0.044 0.000 0.876 112 W CA -0.186 57.218 57.345 0.099 0.000 1.631 112 W CB 0.373 29.798 29.460 -0.058 0.000 1.757 112 W HN 0.400 nan 8.180 nan 0.000 0.298 116 C N 0.517 119.777 119.300 -0.067 0.000 2.350 116 C HA 0.432 4.892 4.460 -0.000 0.000 0.348 116 C C 1.786 176.955 174.990 0.299 0.000 1.260 116 C CA 0.320 59.420 59.018 0.138 0.000 1.966 116 C CB 1.128 28.959 27.740 0.152 0.000 2.380 116 C HN 0.963 nan 8.230 nan 0.000 0.535 117 S N 2.610 118.527 115.700 0.362 0.000 2.481 117 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 117 S C 1.436 176.143 174.600 0.179 0.000 0.996 117 S CA 1.458 59.832 58.200 0.290 0.000 0.942 117 S CB -0.437 62.889 63.200 0.209 0.000 0.768 117 S HN 0.976 nan 8.310 nan 0.000 0.520 118 H N 0.003 119.081 119.070 0.013 0.000 2.326 118 H HA 0.225 4.781 4.556 -0.000 0.000 0.272 118 H C 1.165 176.433 175.328 -0.100 0.000 0.949 118 H CA 0.988 56.939 56.048 -0.161 0.000 1.175 118 H CB 0.701 30.112 29.762 -0.584 0.000 1.462 118 H HN 0.609 nan 8.280 nan 0.000 0.514 119 C N 0.357 119.639 119.300 -0.029 0.000 2.548 119 C HA 0.543 5.003 4.460 -0.000 0.000 0.412 119 C C 1.582 176.527 174.990 -0.074 0.000 1.588 119 C CA -0.797 58.165 59.018 -0.094 0.000 1.861 119 C CB 1.443 29.191 27.740 0.013 0.000 1.983 119 C HN 0.470 nan 8.230 nan 0.000 0.497 120 R N 0.276 120.710 120.500 -0.111 0.000 2.334 120 R HA 0.198 4.538 4.340 -0.000 0.000 0.216 120 R C 0.238 176.440 176.300 -0.163 0.000 0.905 120 R CA 0.023 56.055 56.100 -0.114 0.000 1.064 120 R CB 0.063 30.299 30.300 -0.108 0.000 1.046 120 R HN 0.721 nan 8.270 nan 0.000 0.508 121 E N 2.027 122.083 120.200 -0.240 0.000 2.345 121 E HA 0.149 4.499 4.350 -0.000 0.000 0.259 121 E C 0.199 176.654 176.600 -0.242 0.000 1.117 121 E CA -0.069 56.095 56.400 -0.394 0.000 0.913 121 E CB 1.030 30.178 29.700 -0.920 0.000 1.057 121 E HN 0.196 nan 8.360 nan 0.000 0.432 122 R N -0.269 120.053 120.500 -0.298 0.000 2.734 122 R HA 0.508 4.848 4.340 -0.000 0.000 0.271 122 R C -1.513 174.568 176.300 -0.365 0.000 1.021 122 R CA -0.764 55.196 56.100 -0.234 0.000 0.893 122 R CB 0.813 30.975 30.300 -0.229 0.000 1.244 122 R HN 0.410 nan 8.270 nan 0.000 0.464 123 Y N -0.038 120.171 120.300 -0.152 0.000 2.499 123 Y HA 0.527 5.077 4.550 -0.000 0.000 0.347 123 Y C -1.007 174.834 175.900 -0.097 0.000 0.987 123 Y CA -0.720 57.343 58.100 -0.061 0.000 1.044 123 Y CB 2.307 40.590 38.460 -0.295 0.000 1.245 123 Y HN 0.442 nan 8.280 nan 0.000 0.461 124 Y N 1.828 122.326 120.300 0.329 0.000 2.485 124 Y HA 0.541 5.091 4.550 -0.000 0.000 0.345 124 Y C -2.282 173.586 175.900 -0.053 0.000 0.998 124 Y CA -2.695 55.464 58.100 0.098 0.000 1.059 124 Y CB 1.408 39.902 38.460 0.055 0.000 1.234 124 Y HN 0.380 nan 8.280 nan 0.000 0.461 125 P HA 0.238 nan 4.420 nan 0.000 0.271 125 P C -0.658 176.639 177.300 -0.004 0.000 1.218 125 P CA -0.148 62.730 63.100 -0.370 0.000 0.780 125 P CB 0.481 31.786 31.700 -0.659 0.000 0.901 126 Q N 1.805 121.659 119.800 0.090 0.000 2.205 126 Q HA 0.622 4.961 4.340 -0.000 0.000 0.249 126 Q C -0.377 175.661 176.000 0.062 0.000 0.948 126 Q CA -0.607 55.254 55.803 0.097 0.000 0.895 126 Q CB 0.768 29.582 28.738 0.126 0.000 1.249 126 Q HN 0.550 nan 8.270 nan 0.000 0.458 127 I N 1.383 121.990 120.570 0.061 0.000 2.411 127 I HA 0.559 4.729 4.170 -0.000 0.000 0.284 127 I C 0.072 176.242 176.117 0.089 0.000 1.012 127 I CA -1.030 60.312 61.300 0.072 0.000 1.119 127 I CB 1.861 39.896 38.000 0.059 0.000 1.261 127 I HN 0.788 nan 8.210 nan 0.000 0.448 128 A N 8.959 131.849 122.820 0.117 0.000 2.354 128 A HA 0.581 4.901 4.320 -0.000 0.000 0.281 128 A C -2.418 175.300 177.584 0.223 0.000 1.174 128 A CA -1.359 50.763 52.037 0.142 0.000 0.828 128 A CB -0.342 18.705 19.000 0.078 0.000 1.099 128 A HN 0.347 nan 8.150 nan 0.000 0.516 129 P HA 0.271 nan 4.420 nan 0.000 0.271 129 P C -0.583 176.843 177.300 0.210 0.000 1.216 129 P CA -0.111 63.091 63.100 0.171 0.000 0.771 129 P CB 0.700 32.477 31.700 0.129 0.000 0.864 130 C N 4.227 123.603 119.300 0.127 0.000 2.797 130 C HA 0.682 5.142 4.460 -0.000 0.000 0.306 130 C C -0.175 174.825 174.990 0.017 0.000 1.207 130 C CA -0.445 58.572 59.018 -0.001 0.000 1.507 130 C CB 0.609 28.275 27.740 -0.123 0.000 2.028 130 C HN 0.614 nan 8.230 nan 0.000 0.475 131 I N 2.708 123.259 120.570 -0.032 0.000 2.607 131 I HA 0.806 4.976 4.170 -0.000 0.000 0.305 131 I C -0.606 175.496 176.117 -0.027 0.000 0.995 131 I CA -0.340 60.973 61.300 0.023 0.000 1.148 131 I CB 1.256 39.226 38.000 -0.050 0.000 1.323 131 I HN 0.658 nan 8.210 nan 0.000 0.461 132 I N 5.243 125.845 120.570 0.055 0.000 2.569 132 I HA 0.721 4.891 4.170 -0.000 0.000 0.290 132 I C -1.824 174.343 176.117 0.084 0.000 1.088 132 I CA -0.887 60.420 61.300 0.011 0.000 1.047 132 I CB 1.881 39.856 38.000 -0.042 0.000 1.237 132 I HN 0.662 nan 8.210 nan 0.000 0.421 133 V N 7.301 127.245 119.914 0.049 0.000 2.623 133 V HA 0.824 4.944 4.120 -0.000 0.000 0.304 133 V C -0.519 175.615 176.094 0.066 0.000 1.054 133 V CA -0.182 62.169 62.300 0.085 0.000 0.882 133 V CB 1.814 33.676 31.823 0.064 0.000 1.002 133 V HN 0.869 nan 8.190 nan 0.000 0.424 134 A N 7.791 130.659 122.820 0.079 0.000 2.252 134 A HA 0.782 5.101 4.320 -0.000 0.000 0.309 134 A C -0.443 177.213 177.584 0.120 0.000 1.285 134 A CA -0.383 51.705 52.037 0.085 0.000 0.900 134 A CB 0.126 19.166 19.000 0.067 0.000 1.157 134 A HN 0.833 nan 8.150 nan 0.000 0.536 135 I N 2.968 123.632 120.570 0.156 0.000 2.312 135 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 135 I C 0.697 177.008 176.117 0.325 0.000 1.008 135 I CA -0.248 61.196 61.300 0.239 0.000 1.226 135 I CB 1.101 39.275 38.000 0.289 0.000 1.371 135 I HN 0.682 nan 8.210 nan 0.000 0.468 136 R N 6.643 127.287 120.500 0.240 0.000 2.312 136 R HA 0.469 4.809 4.340 -0.000 0.000 0.311 136 R C -0.471 175.902 176.300 0.122 0.000 1.004 136 R CA -0.685 55.525 56.100 0.184 0.000 0.902 136 R CB 1.020 31.377 30.300 0.095 0.000 1.073 136 R HN 0.607 nan 8.270 nan 0.000 0.457 137 R N 4.828 125.313 120.500 -0.026 0.000 2.352 137 R HA 0.137 4.476 4.340 -0.000 0.000 0.304 137 R C -0.625 175.547 176.300 -0.214 0.000 1.104 137 R CA -0.261 55.656 56.100 -0.304 0.000 0.991 137 R CB 0.299 29.925 30.300 -1.123 0.000 1.140 137 R HN 0.908 nan 8.270 nan 0.000 0.540 138 D N 1.563 121.901 120.400 -0.103 0.000 4.230 138 D HA -0.278 4.362 4.640 -0.000 0.000 0.138 138 D C 0.301 176.590 176.300 -0.018 0.000 0.772 138 D CA 2.130 56.090 54.000 -0.067 0.000 1.136 138 D CB -0.630 40.111 40.800 -0.098 0.000 0.547 138 D HN 0.780 nan 8.370 nan 0.000 0.537 139 D N 0.686 121.106 120.400 0.033 0.000 2.342 139 D HA 0.248 4.888 4.640 -0.000 0.000 0.221 139 D C 0.021 176.482 176.300 0.268 0.000 1.101 139 D CA 0.099 54.225 54.000 0.210 0.000 0.837 139 D CB 0.278 41.244 40.800 0.278 0.000 0.938 139 D HN 0.137 nan 8.370 nan 0.000 0.508 140 S N -0.208 115.565 115.700 0.123 0.000 2.568 140 S HA 0.679 5.149 4.470 -0.000 0.000 0.302 140 S C -0.914 173.847 174.600 0.269 0.000 1.082 140 S CA -0.874 57.430 58.200 0.174 0.000 1.009 140 S CB 1.296 64.527 63.200 0.052 0.000 1.069 140 S HN 0.291 nan 8.310 nan 0.000 0.500 141 I N 3.485 124.281 120.570 0.377 0.000 2.608 141 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 141 I C -1.331 175.057 176.117 0.452 0.000 1.049 141 I CA -1.216 60.325 61.300 0.402 0.000 1.063 141 I CB 1.545 39.695 38.000 0.249 0.000 1.248 141 I HN 0.591 nan 8.210 nan 0.000 0.424 142 L N 8.268 129.689 121.223 0.331 0.000 2.313 142 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 142 L C -1.512 175.375 176.870 0.028 0.000 1.092 142 L CA 0.295 55.093 54.840 -0.070 0.000 0.831 142 L CB 0.313 42.084 42.059 -0.481 0.000 1.159 142 L HN 0.469 nan 8.230 nan 0.000 0.442 143 L N 5.498 126.774 121.223 0.090 0.000 2.381 143 L HA 0.923 5.263 4.340 -0.000 0.000 0.268 143 L C -0.322 176.597 176.870 0.082 0.000 0.997 143 L CA -0.752 54.133 54.840 0.074 0.000 0.818 143 L CB 1.781 43.842 42.059 0.003 0.000 1.310 143 L HN 0.753 nan 8.230 nan 0.000 0.416 144 A N 2.062 124.889 122.820 0.011 0.000 2.413 144 A HA 0.730 5.050 4.320 -0.000 0.000 0.307 144 A C -1.128 176.388 177.584 -0.113 0.000 1.087 144 A CA -0.620 51.363 52.037 -0.089 0.000 0.750 144 A CB 1.623 20.471 19.000 -0.254 0.000 1.296 144 A HN 0.711 nan 8.150 nan 0.000 0.423 145 Q N 1.035 120.717 119.800 -0.196 0.000 2.257 145 Q HA 0.426 4.766 4.340 -0.000 0.000 0.255 145 Q C -1.233 174.667 176.000 -0.165 0.000 0.920 145 Q CA -0.447 55.248 55.803 -0.181 0.000 0.927 145 Q CB 1.293 29.866 28.738 -0.275 0.000 1.229 145 Q HN 0.776 nan 8.270 nan 0.000 0.433 146 H N 0.334 119.328 119.070 -0.126 0.000 2.472 146 H HA 0.140 4.696 4.556 -0.000 0.000 0.335 146 H C 0.775 176.057 175.328 -0.077 0.000 1.136 146 H CA -0.131 55.860 56.048 -0.096 0.000 1.264 146 H CB 1.361 31.064 29.762 -0.098 0.000 1.486 146 H HN 0.601 nan 8.280 nan 0.000 0.517 147 T N 1.889 116.458 114.554 0.024 0.000 2.777 147 T HA -0.125 4.224 4.350 -0.000 0.000 0.266 147 T C 2.016 176.730 174.700 0.023 0.000 1.040 147 T CA 0.875 62.979 62.100 0.006 0.000 1.141 147 T CB 0.081 68.943 68.868 -0.009 0.000 0.868 147 T HN 0.466 nan 8.240 nan 0.000 0.444 148 R N 0.916 121.440 120.500 0.041 0.000 2.096 148 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 148 R C 2.266 178.578 176.300 0.019 0.000 1.139 148 R CA 1.607 57.724 56.100 0.027 0.000 0.952 148 R CB -0.806 29.505 30.300 0.018 0.000 0.854 148 R HN 0.579 nan 8.270 nan 0.000 0.436 149 H N -0.550 118.530 119.070 0.016 0.000 2.344 149 H HA 0.056 4.612 4.556 -0.000 0.000 0.307 149 H C 0.847 176.176 175.328 0.003 0.000 1.057 149 H CA 0.790 56.840 56.048 0.002 0.000 1.373 149 H CB -0.209 29.538 29.762 -0.026 0.000 1.421 149 H HN -0.071 nan 8.280 nan 0.000 0.532 150 R N 1.604 122.103 120.500 -0.001 0.000 3.651 150 R HA -0.128 4.212 4.340 -0.000 0.000 0.292 150 R C 0.485 176.775 176.300 -0.016 0.000 1.161 150 R CA 0.720 56.813 56.100 -0.011 0.000 0.787 150 R CB -2.857 27.441 30.300 -0.003 0.000 1.249 150 R HN 0.851 nan 8.270 nan 0.000 0.476 151 N N -0.822 117.864 118.700 -0.024 0.000 2.270 151 N HA 0.210 4.950 4.740 -0.000 0.000 0.198 151 N C 1.404 176.897 175.510 -0.028 0.000 1.117 151 N CA 0.919 53.956 53.050 -0.021 0.000 0.845 151 N CB 0.521 38.995 38.487 -0.021 0.000 0.980 151 N HN 0.939 nan 8.380 nan 0.000 0.486 152 G N -0.719 108.051 108.800 -0.050 0.000 2.184 152 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 152 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 152 G C -0.308 174.553 174.900 -0.066 0.000 0.975 152 G CA 0.433 45.502 45.100 -0.053 0.000 0.642 152 G HN 0.317 nan 8.290 nan 0.000 0.536 153 V N 2.711 122.577 119.914 -0.080 0.000 2.461 153 V HA 0.352 4.472 4.120 -0.000 0.000 0.275 153 V C 0.517 176.536 176.094 -0.124 0.000 1.047 153 V CA -0.706 61.568 62.300 -0.044 0.000 0.955 153 V CB 1.153 32.953 31.823 -0.038 0.000 0.988 153 V HN 0.347 nan 8.190 nan 0.000 0.471 154 H N 3.047 122.068 119.070 -0.081 0.000 2.552 154 H HA 0.455 5.010 4.556 -0.000 0.000 0.311 154 H C 0.121 175.400 175.328 -0.081 0.000 1.071 154 H CA -0.017 55.966 56.048 -0.109 0.000 1.307 154 H CB 1.876 31.478 29.762 -0.266 0.000 1.416 154 H HN 0.679 nan 8.280 nan 0.000 0.464 155 T N 1.822 116.413 114.554 0.062 0.000 2.716 155 T HA 0.412 4.762 4.350 -0.000 0.000 0.286 155 T C -0.023 174.722 174.700 0.074 0.000 1.052 155 T CA -0.569 61.557 62.100 0.043 0.000 1.024 155 T CB 1.089 69.945 68.868 -0.021 0.000 1.349 155 T HN 0.373 nan 8.240 nan 0.000 0.525 156 V N 0.436 120.376 119.914 0.043 0.000 3.556 156 V HA 0.665 4.785 4.120 -0.000 0.000 0.292 156 V C 0.001 176.134 176.094 0.065 0.000 1.030 156 V CA -0.800 61.525 62.300 0.042 0.000 1.009 156 V CB -0.007 31.830 31.823 0.023 0.000 1.242 156 V HN 0.763 nan 8.190 nan 0.000 0.431 157 L N 1.433 122.674 121.223 0.031 0.000 2.334 157 L HA 0.797 5.137 4.340 -0.000 0.000 0.277 157 L C 0.176 177.035 176.870 -0.018 0.000 1.075 157 L CA -0.117 54.738 54.840 0.025 0.000 0.804 157 L CB 1.167 43.217 42.059 -0.015 0.000 1.174 157 L HN 1.024 nan 8.230 nan 0.000 0.438 158 A N 1.685 124.479 122.820 -0.044 0.000 2.549 158 A HA 0.934 5.254 4.320 -0.000 0.000 0.297 158 A C -0.551 176.922 177.584 -0.184 0.000 1.061 158 A CA -0.155 51.798 52.037 -0.139 0.000 0.690 158 A CB 2.056 20.917 19.000 -0.232 0.000 1.287 158 A HN 0.794 nan 8.150 nan 0.000 0.402 159 G N -0.352 108.308 108.800 -0.234 0.000 2.646 159 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 159 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 159 G C -1.336 173.385 174.900 -0.299 0.000 1.445 159 G CA -0.671 44.268 45.100 -0.268 0.000 0.814 159 G HN 0.488 nan 8.290 nan 0.000 0.495 160 F N 0.506 120.428 119.950 -0.048 0.000 2.529 160 F HA 0.325 4.852 4.527 -0.000 0.000 0.365 160 F C 1.263 177.050 175.800 -0.022 0.000 1.102 160 F CA -0.173 57.807 58.000 -0.033 0.000 1.271 160 F CB 1.173 40.154 39.000 -0.031 0.000 1.120 160 F HN 0.119 nan 8.300 nan 0.000 0.579 161 V N 3.734 123.763 119.914 0.192 0.000 2.655 161 V HA 0.034 4.154 4.120 -0.000 0.000 0.300 161 V C 0.301 176.457 176.094 0.105 0.000 1.044 161 V CA -0.326 62.039 62.300 0.108 0.000 1.095 161 V CB 0.575 32.453 31.823 0.091 0.000 0.952 161 V HN 0.706 nan 8.190 nan 0.000 0.485 162 E N 1.719 121.956 120.200 0.063 0.000 2.239 162 E HA 0.495 4.845 4.350 -0.000 0.000 0.261 162 E C -0.526 176.093 176.600 0.031 0.000 1.016 162 E CA -0.877 55.550 56.400 0.045 0.000 0.882 162 E CB 1.930 31.650 29.700 0.034 0.000 1.190 162 E HN 0.670 nan 8.360 nan 0.000 0.415 163 V N -0.396 119.532 119.914 0.022 0.000 2.763 163 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 163 V C 1.005 177.108 176.094 0.016 0.000 1.059 163 V CA 0.594 62.906 62.300 0.019 0.000 1.138 163 V CB 0.050 31.882 31.823 0.015 0.000 0.940 163 V HN 0.944 nan 8.190 nan 0.000 0.489 164 G N 2.399 111.209 108.800 0.016 0.000 2.168 164 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.263 164 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.263 164 G C 0.035 174.941 174.900 0.011 0.000 0.977 164 G CA 0.618 45.725 45.100 0.013 0.000 0.659 164 G HN 1.016 nan 8.290 nan 0.000 0.533 165 E N 0.832 121.040 120.200 0.013 0.000 2.214 165 E HA 0.514 4.864 4.350 -0.000 0.000 0.274 165 E C 0.887 177.494 176.600 0.011 0.000 0.977 165 E CA -0.041 56.364 56.400 0.008 0.000 0.827 165 E CB 1.155 30.858 29.700 0.006 0.000 1.130 165 E HN 0.365 nan 8.360 nan 0.000 0.394 166 T N -0.812 113.745 114.554 0.004 0.000 2.788 166 T HA 0.180 4.530 4.350 -0.000 0.000 0.287 166 T C 1.458 176.156 174.700 -0.003 0.000 1.007 166 T CA -0.580 61.526 62.100 0.010 0.000 1.005 166 T CB 0.481 69.354 68.868 0.008 0.000 1.012 166 T HN 0.399 nan 8.240 nan 0.000 0.530 167 L N 0.124 121.359 121.223 0.020 0.000 2.046 167 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 167 L C 2.947 179.692 176.870 -0.208 0.000 1.077 167 L CA 1.570 56.399 54.840 -0.018 0.000 0.747 167 L CB -0.696 41.471 42.059 0.181 0.000 0.896 167 L HN 0.700 nan 8.230 nan 0.000 0.432 168 E N 0.011 120.118 120.200 -0.153 0.000 2.077 168 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 168 E C 2.232 178.740 176.600 -0.153 0.000 0.989 168 E CA 1.108 57.388 56.400 -0.200 0.000 0.800 168 E CB -0.167 29.501 29.700 -0.054 0.000 0.746 168 E HN 0.459 nan 8.360 nan 0.000 0.452 169 Q N -0.304 119.443 119.800 -0.088 0.000 2.167 169 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 169 Q C 2.131 178.086 176.000 -0.076 0.000 0.970 169 Q CA 1.220 56.984 55.803 -0.065 0.000 0.855 169 Q CB -0.121 28.597 28.738 -0.034 0.000 0.911 169 Q HN 0.305 nan 8.270 nan 0.000 0.438 170 A N 0.229 122.996 122.820 -0.088 0.000 1.930 170 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 170 A C 2.292 179.804 177.584 -0.119 0.000 1.175 170 A CA 1.170 53.159 52.037 -0.080 0.000 0.627 170 A CB -0.602 18.364 19.000 -0.057 0.000 0.815 170 A HN 0.197 nan 8.150 nan 0.000 0.443 171 V N 0.015 119.805 119.914 -0.206 0.000 2.237 171 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 171 V C 3.084 179.102 176.094 -0.127 0.000 1.046 171 V CA 2.094 64.263 62.300 -0.219 0.000 1.007 171 V CB -1.440 30.150 31.823 -0.388 0.000 0.638 171 V HN 0.608 nan 8.190 nan 0.000 0.445 172 A N 0.045 122.798 122.820 -0.112 0.000 1.883 172 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 172 A C 2.433 179.986 177.584 -0.051 0.000 1.186 172 A CA 2.341 54.338 52.037 -0.068 0.000 0.624 172 A CB -0.672 18.293 19.000 -0.058 0.000 0.822 172 A HN 0.492 nan 8.150 nan 0.000 0.444 173 R N -0.513 119.956 120.500 -0.051 0.000 2.080 173 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 173 R C 2.159 178.438 176.300 -0.035 0.000 1.137 173 R CA 2.097 58.175 56.100 -0.036 0.000 0.943 173 R CB -0.334 29.948 30.300 -0.029 0.000 0.846 173 R HN 0.505 nan 8.270 nan 0.000 0.431 174 E N 0.268 120.441 120.200 -0.045 0.000 2.085 174 E HA -0.083 4.266 4.350 -0.000 0.000 0.194 174 E C 0.629 177.203 176.600 -0.043 0.000 0.994 174 E CA 0.959 57.332 56.400 -0.045 0.000 0.801 174 E CB -0.143 29.521 29.700 -0.059 0.000 0.743 174 E HN 0.137 nan 8.360 nan 0.000 0.453 178 E N 0.751 120.925 120.200 -0.044 0.000 2.158 178 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 178 E C 1.657 178.213 176.600 -0.073 0.000 0.982 178 E CA 1.689 58.050 56.400 -0.065 0.000 0.823 178 E CB 0.238 29.889 29.700 -0.082 0.000 0.766 178 E HN 0.181 nan 8.360 nan 0.000 0.468 179 S N -2.048 113.616 115.700 -0.059 0.000 2.649 179 S HA 0.269 4.739 4.470 -0.000 0.000 0.246 179 S C 1.434 176.021 174.600 -0.023 0.000 1.057 179 S CA 0.291 58.453 58.200 -0.065 0.000 1.051 179 S CB 1.123 64.266 63.200 -0.095 0.000 1.018 179 S HN 0.279 nan 8.310 nan 0.000 0.569 180 G N 1.980 110.776 108.800 -0.007 0.000 2.153 180 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 180 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 180 G C 0.235 175.164 174.900 0.048 0.000 0.994 180 G CA 0.547 45.656 45.100 0.015 0.000 0.698 180 G HN 1.720 nan 8.290 nan 0.000 0.521 181 I N -2.666 117.943 120.570 0.065 0.000 2.577 181 I HA 0.888 5.057 4.170 -0.000 0.000 0.305 181 I C 0.173 176.314 176.117 0.040 0.000 0.986 181 I CA -1.528 59.840 61.300 0.114 0.000 1.189 181 I CB 1.677 39.857 38.000 0.301 0.000 1.355 181 I HN 0.346 nan 8.210 nan 0.000 0.476 182 K N 3.616 124.001 120.400 -0.025 0.000 2.185 182 K HA 0.733 5.053 4.320 -0.000 0.000 0.269 182 K C -0.492 176.051 176.600 -0.096 0.000 0.987 182 K CA -0.587 55.660 56.287 -0.066 0.000 0.865 182 K CB 1.678 34.121 32.500 -0.094 0.000 1.090 182 K HN 1.010 nan 8.250 nan 0.000 0.450 183 V N -0.324 119.563 119.914 -0.045 0.000 3.096 183 V HA 0.765 4.885 4.120 -0.000 0.000 0.319 183 V C -0.629 175.448 176.094 -0.028 0.000 1.103 183 V CA -0.774 61.514 62.300 -0.021 0.000 1.016 183 V CB 1.448 33.294 31.823 0.038 0.000 1.090 183 V HN 0.782 nan 8.190 nan 0.000 0.449 184 K N -0.098 120.298 120.400 -0.007 0.000 2.283 184 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 184 K C 0.095 176.714 176.600 0.032 0.000 1.066 184 K CA -0.161 56.127 56.287 0.001 0.000 0.891 184 K CB 0.402 32.893 32.500 -0.016 0.000 1.438 184 K HN 1.346 nan 8.250 nan 0.000 0.464 185 N N -0.046 118.676 118.700 0.036 0.000 2.727 185 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 185 N C -0.663 174.897 175.510 0.085 0.000 1.048 185 N CA 0.506 53.588 53.050 0.053 0.000 0.714 185 N CB -0.759 37.755 38.487 0.045 0.000 0.959 185 N HN 0.604 nan 8.380 nan 0.000 0.544 186 L N 1.747 123.029 121.223 0.098 0.000 2.513 186 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 186 L C 0.910 177.917 176.870 0.229 0.000 1.187 186 L CA 0.894 55.835 54.840 0.168 0.000 0.895 186 L CB 0.338 42.473 42.059 0.127 0.000 1.147 186 L HN 0.172 nan 8.230 nan 0.000 0.483 187 R N 4.290 124.955 120.500 0.275 0.000 2.574 187 R HA 0.247 4.586 4.340 -0.000 0.000 0.288 187 R C -1.266 175.077 176.300 0.072 0.000 1.004 187 R CA -0.946 55.274 56.100 0.200 0.000 0.895 187 R CB 0.682 31.039 30.300 0.095 0.000 1.191 187 R HN 0.482 nan 8.270 nan 0.000 0.444 188 Y N 3.019 123.170 120.300 -0.248 0.000 2.442 188 Y HA 0.114 4.663 4.550 -0.000 0.000 0.330 188 Y C 0.978 176.657 175.900 -0.368 0.000 1.129 188 Y CA 0.448 58.104 58.100 -0.741 0.000 1.365 188 Y CB 1.180 39.276 38.460 -0.607 0.000 1.233 188 Y HN 0.537 nan 8.280 nan 0.000 0.529 189 V N 1.317 120.639 119.914 -0.987 0.000 3.219 189 V HA 0.352 4.472 4.120 -0.000 0.000 0.240 189 V C 0.330 176.006 176.094 -0.697 0.000 1.222 189 V CA 0.944 62.891 62.300 -0.589 0.000 1.181 189 V CB 0.433 32.071 31.823 -0.308 0.000 0.941 189 V HN 0.796 nan 8.190 nan 0.000 0.471 190 T N -0.140 113.785 114.554 -1.050 0.000 2.658 190 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 190 T C -1.512 172.952 174.700 -0.394 0.000 1.551 190 T CA 0.365 62.137 62.100 -0.546 0.000 0.985 190 T CB 1.562 70.300 68.868 -0.217 0.000 1.731 190 T HN 1.226 nan 8.240 nan 0.000 0.486 191 S N 1.380 117.058 115.700 -0.038 0.000 2.569 191 S HA 0.887 5.357 4.470 -0.000 0.000 0.280 191 S C -1.750 172.884 174.600 0.057 0.000 1.111 191 S CA -0.765 57.471 58.200 0.060 0.000 0.887 191 S CB 2.293 65.601 63.200 0.181 0.000 1.095 191 S HN 0.670 nan 8.310 nan 0.000 0.476 192 Q N 1.045 120.892 119.800 0.079 0.000 2.377 192 Q HA 0.554 4.894 4.340 -0.000 0.000 0.279 192 Q C -2.968 173.109 176.000 0.129 0.000 1.049 192 Q CA -1.611 54.248 55.803 0.093 0.000 0.825 192 Q CB 2.395 31.195 28.738 0.102 0.000 1.401 192 Q HN 0.650 nan 8.270 nan 0.000 0.404 193 P HA 0.172 nan 4.420 nan 0.000 0.274 193 P C -0.756 176.666 177.300 0.204 0.000 1.231 193 P CA -0.297 62.874 63.100 0.119 0.000 0.790 193 P CB 1.155 32.876 31.700 0.035 0.000 0.951 194 W N 5.334 126.648 121.300 0.024 0.000 2.656 194 W HA 0.269 4.929 4.660 -0.000 0.000 0.327 194 W C -2.236 174.261 176.519 -0.036 0.000 1.041 194 W CA -2.674 54.696 57.345 0.042 0.000 1.229 194 W CB 2.503 32.007 29.460 0.073 0.000 1.397 194 W HN 0.316 nan 8.180 nan 0.000 0.479 195 P HA 0.037 nan 4.420 nan 0.000 0.222 195 P C -0.365 176.878 177.300 -0.095 0.000 1.157 195 P CA 0.807 63.665 63.100 -0.404 0.000 0.816 195 P CB 0.927 32.174 31.700 -0.755 0.000 0.813 196 F N 2.165 121.993 119.950 -0.203 0.000 2.787 196 F HA 0.442 4.969 4.527 -0.000 0.000 0.340 196 F C -2.787 173.237 175.800 0.373 0.000 1.232 196 F CA -2.924 55.103 58.000 0.046 0.000 1.051 196 F CB 1.338 40.303 39.000 -0.058 0.000 1.330 196 F HN -0.276 nan 8.300 nan 0.000 0.522 197 P HA 0.025 nan 4.420 nan 0.000 0.268 197 P C -0.921 176.498 177.300 0.199 0.000 1.204 197 P CA -0.103 62.882 63.100 -0.192 0.000 0.768 197 P CB 1.017 32.637 31.700 -0.133 0.000 0.842 198 Q N 1.952 121.856 119.800 0.173 0.000 2.255 198 Q HA 0.214 4.554 4.340 -0.000 0.000 0.280 198 Q C -0.744 175.370 176.000 0.190 0.000 1.068 198 Q CA 0.549 56.447 55.803 0.159 0.000 0.911 198 Q CB 0.120 28.900 28.738 0.071 0.000 1.157 198 Q HN 0.440 nan 8.270 nan 0.000 0.380 199 S N 3.027 118.874 115.700 0.244 0.000 2.607 199 S HA 0.634 5.104 4.470 -0.000 0.000 0.273 199 S C -1.541 173.181 174.600 0.204 0.000 1.148 199 S CA -0.811 57.540 58.200 0.251 0.000 0.833 199 S CB 1.435 64.815 63.200 0.300 0.000 1.130 199 S HN 0.615 nan 8.310 nan 0.000 0.470 203 A N 3.107 125.854 122.820 -0.122 0.000 2.276 203 A HA 0.882 5.202 4.320 -0.000 0.000 0.316 203 A C -0.886 176.514 177.584 -0.307 0.000 1.229 203 A CA -0.616 51.351 52.037 -0.117 0.000 0.851 203 A CB 0.217 19.118 19.000 -0.165 0.000 1.165 203 A HN 0.664 nan 8.150 nan 0.000 0.513 207 E N -0.063 120.200 120.200 0.105 0.000 2.195 207 E HA 0.485 4.835 4.350 -0.000 0.000 0.271 207 E C -1.138 175.548 176.600 0.144 0.000 0.923 207 E CA -0.664 55.805 56.400 0.115 0.000 0.790 207 E CB 1.795 31.537 29.700 0.070 0.000 1.155 207 E HN 0.662 nan 8.360 nan 0.000 0.402 208 Y N 2.221 122.550 120.300 0.049 0.000 2.717 208 Y HA -0.082 4.468 4.550 -0.000 0.000 0.330 208 Y C 0.516 176.424 175.900 0.012 0.000 1.217 208 Y CA 0.986 59.116 58.100 0.050 0.000 1.506 208 Y CB 0.616 39.018 38.460 -0.097 0.000 1.268 208 Y HN 0.693 nan 8.280 nan 0.000 0.561 209 D N 2.109 122.138 120.400 -0.617 0.000 2.840 209 D HA 0.114 4.754 4.640 -0.000 0.000 0.277 209 D C -0.488 175.326 176.300 -0.811 0.000 1.066 209 D CA 0.986 54.677 54.000 -0.514 0.000 0.979 209 D CB 0.393 41.044 40.800 -0.249 0.000 1.157 209 D HN 0.518 nan 8.370 nan 0.000 0.466 210 S N -1.679 113.481 115.700 -0.900 0.000 2.587 210 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 210 S C -0.192 174.292 174.600 -0.194 0.000 1.154 210 S CA -0.144 57.749 58.200 -0.512 0.000 0.824 210 S CB 1.398 64.482 63.200 -0.193 0.000 1.118 210 S HN 0.834 nan 8.310 nan 0.000 0.462 211 G N 0.867 109.728 108.800 0.101 0.000 2.515 211 G HA2 0.244 4.203 3.960 -0.000 0.000 0.686 211 G HA3 0.244 4.203 3.960 -0.000 0.000 0.686 211 G C -2.089 172.999 174.900 0.313 0.000 1.274 211 G CA -0.612 44.595 45.100 0.178 0.000 0.874 211 G HN 0.849 nan 8.290 nan 0.000 0.631 212 D N -0.171 120.349 120.400 0.200 0.000 2.248 212 D HA 0.519 5.158 4.640 -0.000 0.000 0.246 212 D C 0.680 177.057 176.300 0.128 0.000 1.027 212 D CA -0.358 53.750 54.000 0.180 0.000 0.853 212 D CB 1.876 42.742 40.800 0.111 0.000 1.243 212 D HN 0.485 nan 8.370 nan 0.000 0.462 213 I N 1.489 122.119 120.570 0.101 0.000 2.587 213 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 213 I C 0.314 176.425 176.117 -0.009 0.000 1.134 213 I CA 0.090 61.393 61.300 0.006 0.000 1.410 213 I CB 0.664 38.599 38.000 -0.107 0.000 1.392 213 I HN -0.112 nan 8.210 nan 0.000 0.545 214 V N 8.956 128.861 119.914 -0.016 0.000 2.419 214 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 214 V C -0.207 175.864 176.094 -0.039 0.000 1.017 214 V CA -0.710 61.577 62.300 -0.022 0.000 0.844 214 V CB 1.411 33.231 31.823 -0.006 0.000 1.011 214 V HN 0.560 nan 8.190 nan 0.000 0.429 215 I N 3.191 123.729 120.570 -0.053 0.000 2.474 215 I HA 0.541 4.711 4.170 -0.000 0.000 0.287 215 I C 0.184 176.267 176.117 -0.056 0.000 1.048 215 I CA 0.133 61.391 61.300 -0.070 0.000 1.383 215 I CB 0.658 38.605 38.000 -0.088 0.000 1.412 215 I HN 0.548 nan 8.210 nan 0.000 0.531 216 D N 7.400 127.764 120.400 -0.060 0.000 2.346 216 D HA 0.226 4.865 4.640 -0.000 0.000 0.260 216 D C -1.757 174.510 176.300 -0.055 0.000 1.252 216 D CA -2.196 51.774 54.000 -0.049 0.000 0.895 216 D CB 1.251 42.024 40.800 -0.045 0.000 1.097 216 D HN 0.356 nan 8.370 nan 0.000 0.489 217 P HA -0.074 nan 4.420 nan 0.000 0.223 217 P C 1.097 178.375 177.300 -0.036 0.000 1.151 217 P CA 1.248 64.323 63.100 -0.041 0.000 0.787 217 P CB 0.119 31.801 31.700 -0.030 0.000 0.788 218 K N 0.405 120.787 120.400 -0.029 0.000 2.211 218 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 218 K C 1.892 178.478 176.600 -0.024 0.000 1.050 218 K CA 1.358 57.633 56.287 -0.021 0.000 0.945 218 K CB -0.963 31.529 32.500 -0.014 0.000 0.732 218 K HN 0.185 nan 8.250 nan 0.000 0.451 219 E N -1.181 118.994 120.200 -0.042 0.000 2.206 219 E HA 0.278 4.628 4.350 -0.000 0.000 0.195 219 E C 0.093 176.628 176.600 -0.108 0.000 0.935 219 E CA 0.265 56.633 56.400 -0.054 0.000 0.875 219 E CB 0.442 30.103 29.700 -0.065 0.000 0.841 219 E HN 0.509 nan 8.360 nan 0.000 0.477 220 L N 1.073 122.214 121.223 -0.138 0.000 2.401 220 L HA 0.361 4.701 4.340 -0.000 0.000 0.266 220 L C 1.115 177.909 176.870 -0.126 0.000 0.991 220 L CA -0.438 54.282 54.840 -0.200 0.000 0.818 220 L CB 2.227 44.130 42.059 -0.259 0.000 1.321 220 L HN -0.101 nan 8.230 nan 0.000 0.413 221 L N 0.013 121.165 121.223 -0.119 0.000 2.102 221 L HA 0.215 4.555 4.340 -0.000 0.000 0.202 221 L C 0.805 177.630 176.870 -0.074 0.000 1.076 221 L CA 1.084 55.877 54.840 -0.079 0.000 0.761 221 L CB 0.061 42.080 42.059 -0.067 0.000 0.921 221 L HN 0.619 nan 8.230 nan 0.000 0.444 222 E N -0.018 120.127 120.200 -0.091 0.000 2.383 222 E HA 0.646 4.996 4.350 -0.000 0.000 0.275 222 E C -1.982 174.576 176.600 -0.070 0.000 0.918 222 E CA -0.567 55.800 56.400 -0.055 0.000 0.764 222 E CB 2.831 32.528 29.700 -0.004 0.000 1.252 222 E HN -0.004 nan 8.360 nan 0.000 0.449 223 A N 3.313 126.098 122.820 -0.059 0.000 2.517 223 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 223 A C -1.237 176.273 177.584 -0.123 0.000 1.050 223 A CA -0.693 51.295 52.037 -0.082 0.000 0.694 223 A CB 1.592 20.491 19.000 -0.169 0.000 1.277 223 A HN 0.551 nan 8.150 nan 0.000 0.400 224 N N -0.153 118.478 118.700 -0.114 0.000 2.927 224 N HA 0.472 5.212 4.740 -0.000 0.000 0.248 224 N C -1.919 173.375 175.510 -0.361 0.000 1.443 224 N CA -0.460 52.406 53.050 -0.307 0.000 0.870 224 N CB 1.112 39.390 38.487 -0.349 0.000 1.444 224 N HN 0.644 nan 8.380 nan 0.000 0.519 225 W N 1.030 122.223 121.300 -0.178 0.000 2.351 225 W HA 0.438 5.098 4.660 -0.000 0.000 0.311 225 W C -0.448 175.911 176.519 -0.267 0.000 1.168 225 W CA -0.399 56.880 57.345 -0.109 0.000 1.200 225 W CB 0.463 29.847 29.460 -0.128 0.000 1.221 225 W HN 0.266 nan 8.180 nan 0.000 0.519 226 Y N 2.080 122.508 120.300 0.215 0.000 2.364 226 Y HA 0.348 4.898 4.550 -0.000 0.000 0.340 226 Y C 0.628 176.589 175.900 0.101 0.000 0.975 226 Y CA -1.645 56.514 58.100 0.098 0.000 1.089 226 Y CB 1.309 39.785 38.460 0.026 0.000 1.192 226 Y HN 0.297 nan 8.280 nan 0.000 0.454 227 R N 2.341 122.933 120.500 0.154 0.000 2.585 227 R HA -0.080 4.260 4.340 -0.000 0.000 0.275 227 R C 0.823 177.166 176.300 0.072 0.000 1.018 227 R CA 0.245 56.389 56.100 0.072 0.000 1.072 227 R CB 0.261 30.536 30.300 -0.043 0.000 0.953 227 R HN 0.899 nan 8.270 nan 0.000 0.419 228 Y N 2.478 122.821 120.300 0.072 0.000 2.256 228 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 228 Y C 1.138 177.061 175.900 0.038 0.000 1.155 228 Y CA 1.554 59.689 58.100 0.059 0.000 1.203 228 Y CB -0.135 38.351 38.460 0.044 0.000 0.980 228 Y HN 0.671 nan 8.280 nan 0.000 0.530 229 D N -1.198 118.862 120.400 -0.568 0.000 2.349 229 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 229 D C -0.421 175.781 176.300 -0.164 0.000 1.063 229 D CA 0.255 54.047 54.000 -0.348 0.000 0.847 229 D CB -0.137 40.350 40.800 -0.521 0.000 0.933 229 D HN 0.428 nan 8.370 nan 0.000 0.513 230 D N 0.479 120.811 120.400 -0.113 0.000 2.468 230 D HA 0.267 4.907 4.640 -0.000 0.000 0.272 230 D C -0.959 175.343 176.300 0.003 0.000 1.221 230 D CA -0.395 53.575 54.000 -0.049 0.000 0.860 230 D CB 0.079 40.849 40.800 -0.050 0.000 1.190 230 D HN 0.040 nan 8.370 nan 0.000 0.509 231 L N 2.556 123.766 121.223 -0.022 0.000 2.334 231 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 231 L C -1.287 175.493 176.870 -0.151 0.000 1.036 231 L CA -1.440 53.356 54.840 -0.072 0.000 0.807 231 L CB 1.301 43.325 42.059 -0.057 0.000 1.231 231 L HN 0.219 nan 8.230 nan 0.000 0.438 232 P HA 0.098 nan 4.420 nan 0.000 0.329 232 P C -0.743 176.423 177.300 -0.223 0.000 1.319 232 P CA -0.638 62.240 63.100 -0.371 0.000 0.742 232 P CB 0.584 31.731 31.700 -0.921 0.000 1.564 233 L N -0.306 120.848 121.223 -0.116 0.000 2.462 233 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 233 L C -0.365 176.514 176.870 0.015 0.000 1.166 233 L CA 0.352 55.191 54.840 -0.002 0.000 0.880 233 L CB -0.951 41.144 42.059 0.060 0.000 1.142 233 L HN 0.134 nan 8.230 nan 0.000 0.473 234 L N 6.073 127.288 121.223 -0.013 0.000 2.304 234 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 234 L C -1.963 174.897 176.870 -0.016 0.000 1.010 234 L CA -2.167 52.663 54.840 -0.015 0.000 0.813 234 L CB 1.331 43.374 42.059 -0.027 0.000 1.315 234 L HN 0.528 nan 8.230 nan 0.000 0.445 235 P HA 0.194 nan 4.420 nan 0.000 0.272 235 P C -2.634 174.644 177.300 -0.036 0.000 1.240 235 P CA -1.356 61.722 63.100 -0.036 0.000 0.791 235 P CB -0.543 31.131 31.700 -0.043 0.000 0.978 236 P HA 0.195 nan 4.420 nan 0.000 0.269 236 P C -2.364 174.912 177.300 -0.039 0.000 1.209 236 P CA -1.040 62.030 63.100 -0.049 0.000 0.776 236 P CB -1.155 30.501 31.700 -0.075 0.000 0.876 237 P HA 0.048 nan 4.420 nan 0.000 0.266 237 P C 1.038 178.324 177.300 -0.023 0.000 1.195 237 P CA 1.308 64.395 63.100 -0.021 0.000 0.768 237 P CB 0.093 31.784 31.700 -0.015 0.000 0.838 238 G N 1.091 109.882 108.800 -0.014 0.000 2.234 238 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 238 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 238 G C 0.362 175.258 174.900 -0.007 0.000 0.997 238 G CA 0.308 45.402 45.100 -0.009 0.000 0.623 238 G HN 0.802 nan 8.290 nan 0.000 0.514 239 T N -1.058 113.488 114.554 -0.013 0.000 2.882 239 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 239 T C 1.603 176.312 174.700 0.015 0.000 1.014 239 T CA 0.084 62.188 62.100 0.008 0.000 1.049 239 T CB 2.081 70.950 68.868 0.001 0.000 1.001 239 T HN 0.532 nan 8.240 nan 0.000 0.525 240 V N 1.863 121.799 119.914 0.037 0.000 2.287 240 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 240 V C 3.083 179.174 176.094 -0.005 0.000 1.053 240 V CA 2.371 64.680 62.300 0.015 0.000 1.027 240 V CB -1.670 30.172 31.823 0.032 0.000 0.646 240 V HN 1.103 nan 8.190 nan 0.000 0.447 241 A N 0.285 123.099 122.820 -0.009 0.000 1.892 241 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 241 A C 2.317 179.892 177.584 -0.015 0.000 1.188 241 A CA 2.499 54.522 52.037 -0.024 0.000 0.631 241 A CB -0.564 18.408 19.000 -0.047 0.000 0.822 241 A HN 0.470 nan 8.150 nan 0.000 0.447 242 R N -0.249 120.243 120.500 -0.013 0.000 2.075 242 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 242 R C 2.230 178.526 176.300 -0.006 0.000 1.126 242 R CA 1.712 57.806 56.100 -0.011 0.000 0.963 242 R CB -0.500 29.791 30.300 -0.015 0.000 0.858 242 R HN 0.551 nan 8.270 nan 0.000 0.435 243 R N -0.355 120.140 120.500 -0.009 0.000 2.096 243 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 243 R C 2.248 178.540 176.300 -0.014 0.000 1.127 243 R CA 1.515 57.608 56.100 -0.012 0.000 0.968 243 R CB -0.363 29.928 30.300 -0.016 0.000 0.861 243 R HN 0.227 nan 8.270 nan 0.000 0.440 244 L N 0.211 121.425 121.223 -0.015 0.000 2.093 244 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 244 L C 2.212 179.086 176.870 0.008 0.000 1.085 244 L CA 1.177 56.010 54.840 -0.011 0.000 0.755 244 L CB -0.245 41.808 42.059 -0.010 0.000 0.904 244 L HN 0.207 nan 8.230 nan 0.000 0.435 245 I N -0.637 119.941 120.570 0.013 0.000 2.252 245 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 245 I C 2.478 178.613 176.117 0.029 0.000 1.102 245 I CA 1.035 62.352 61.300 0.029 0.000 1.385 245 I CB -0.279 37.734 38.000 0.022 0.000 1.064 245 I HN 0.231 nan 8.210 nan 0.000 0.414 246 E N 0.717 120.928 120.200 0.017 0.000 2.150 246 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 246 E C 1.627 178.232 176.600 0.008 0.000 0.985 246 E CA 1.040 57.451 56.400 0.018 0.000 0.814 246 E CB -0.315 29.392 29.700 0.010 0.000 0.752 246 E HN 0.503 nan 8.360 nan 0.000 0.466 247 D N 0.104 120.503 120.400 -0.002 0.000 2.178 247 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 247 D C 1.810 178.099 176.300 -0.017 0.000 0.974 247 D CA 1.055 55.047 54.000 -0.013 0.000 0.841 247 D CB -0.327 40.460 40.800 -0.021 0.000 0.953 247 D HN 0.112 nan 8.370 nan 0.000 0.478 248 T N 0.609 115.162 114.554 -0.002 0.000 2.708 248 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 248 T C 2.284 176.961 174.700 -0.039 0.000 1.037 248 T CA 0.735 62.833 62.100 -0.003 0.000 1.146 248 T CB -0.348 68.544 68.868 0.040 0.000 0.865 248 T HN -0.031 nan 8.240 nan 0.000 0.435 249 V N 1.747 121.663 119.914 0.003 0.000 2.332 249 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 249 V C 1.853 177.899 176.094 -0.079 0.000 1.055 249 V CA 1.161 63.469 62.300 0.013 0.000 1.038 249 V CB -1.204 30.684 31.823 0.108 0.000 0.651 249 V HN 0.587 nan 8.190 nan 0.000 0.450 253 R N 2.041 122.291 120.500 -0.416 0.000 2.105 253 R HA -0.052 4.288 4.340 -0.000 0.000 0.239 253 R C 2.227 178.482 176.300 -0.075 0.000 1.135 253 R CA 1.819 57.841 56.100 -0.131 0.000 0.967 253 R CB -0.258 30.027 30.300 -0.024 0.000 0.861 253 R HN 0.626 nan 8.270 nan 0.000 0.442 254 A N 0.834 123.598 122.820 -0.093 0.000 1.933 254 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 254 A C 1.203 178.757 177.584 -0.050 0.000 1.175 254 A CA 1.465 53.468 52.037 -0.057 0.000 0.628 254 A CB -0.185 18.782 19.000 -0.055 0.000 0.814 254 A HN 0.363 nan 8.150 nan 0.000 0.444 255 E N -1.954 118.202 120.200 -0.074 0.000 2.201 255 E HA 0.536 4.886 4.350 -0.000 0.000 0.272 255 E C -0.433 176.152 176.600 -0.025 0.000 1.228 255 E CA 0.064 56.435 56.400 -0.049 0.000 1.305 255 E CB -1.800 27.869 29.700 -0.052 0.000 1.381 255 E HN 1.249 nan 8.360 nan 0.000 0.475 256 Y N 0.000 120.300 120.300 0.000 0.000 2.660 256 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 256 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 256 Y CB 0.000 38.519 38.460 0.099 0.000 1.050 256 Y HN 0.000 nan 8.280 nan 0.000 0.758