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 2art_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLKVP XXXXXXXXXX STRERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 E N 0.021 120.163 120.200 -0.096 0.000 2.191 2 E HA 0.709 5.060 4.350 0.002 0.000 0.274 2 E C -0.302 176.225 176.600 -0.123 0.000 0.948 2 E CA -0.363 55.976 56.400 -0.102 0.000 0.802 2 E CB 1.825 31.498 29.700 -0.046 0.000 1.137 2 E HN 0.347 nan 8.360 nan 0.000 0.397 3 G N 2.424 111.133 108.800 -0.152 0.000 2.798 3 G HA2 0.472 4.434 3.960 0.002 0.000 0.286 3 G HA3 0.472 4.434 3.960 0.002 0.000 0.286 3 G C -1.176 173.857 174.900 0.222 0.000 1.389 3 G CA -0.847 44.230 45.100 -0.038 0.000 0.894 3 G HN 0.437 nan 8.290 nan 0.000 0.488 4 R N -0.113 120.610 120.500 0.372 0.000 2.295 4 R HA 0.371 4.712 4.340 0.002 0.000 0.324 4 R C -1.293 175.179 176.300 0.287 0.000 0.968 4 R CA -0.726 55.543 56.100 0.282 0.000 0.837 4 R CB 1.997 32.406 30.300 0.182 0.000 1.133 4 R HN 0.302 nan 8.270 nan 0.000 0.450 5 L N 5.319 126.666 121.223 0.207 0.000 2.262 5 L HA 0.361 4.702 4.340 0.002 0.000 0.288 5 L C -1.159 175.755 176.870 0.075 0.000 1.035 5 L CA -0.103 54.799 54.840 0.104 0.000 0.820 5 L CB 0.764 42.904 42.059 0.135 0.000 1.204 5 L HN 0.515 nan 8.230 nan 0.000 0.424 6 L N 6.860 128.108 121.223 0.042 0.000 2.294 6 L HA 0.363 4.705 4.340 0.002 0.000 0.283 6 L C -0.095 176.805 176.870 0.051 0.000 1.015 6 L CA -0.436 54.418 54.840 0.023 0.000 0.831 6 L CB 1.265 43.315 42.059 -0.016 0.000 1.217 6 L HN 0.593 nan 8.230 nan 0.000 0.420 7 L N 4.979 126.230 121.223 0.047 0.000 2.796 7 L HA 0.188 4.529 4.340 0.002 0.000 0.235 7 L C -0.119 176.750 176.870 -0.001 0.000 1.344 7 L CA -0.296 54.583 54.840 0.065 0.000 1.245 7 L CB 0.073 42.153 42.059 0.035 0.000 1.556 7 L HN 0.453 nan 8.230 nan 0.000 0.423 8 L N 1.412 122.606 121.223 -0.048 0.000 2.295 8 L HA 0.312 4.654 4.340 0.002 0.000 0.288 8 L C -0.002 176.791 176.870 -0.129 0.000 1.079 8 L CA 0.486 55.215 54.840 -0.184 0.000 0.830 8 L CB 0.605 42.464 42.059 -0.333 0.000 1.200 8 L HN 0.284 nan 8.230 nan 0.000 0.438 9 E N 2.128 122.280 120.200 -0.080 0.000 2.288 9 E HA 0.610 4.961 4.350 0.002 0.000 0.268 9 E C -0.996 175.630 176.600 0.043 0.000 0.885 9 E CA -0.519 55.894 56.400 0.022 0.000 0.767 9 E CB 1.751 31.478 29.700 0.045 0.000 1.220 9 E HN 0.524 nan 8.360 nan 0.000 0.427 10 T N 3.522 118.148 114.554 0.120 0.000 4.003 10 T HA 0.268 4.620 4.350 0.002 0.000 0.239 10 T C -2.644 172.142 174.700 0.143 0.000 0.992 10 T CA -0.788 61.393 62.100 0.134 0.000 1.317 10 T CB 0.658 69.641 68.868 0.191 0.000 0.940 10 T HN 0.269 nan 8.240 nan 0.000 0.593 11 P HA 0.322 nan 4.420 nan 0.000 0.270 11 P C 1.279 178.635 177.300 0.094 0.000 1.227 11 P CA 1.135 64.310 63.100 0.125 0.000 0.788 11 P CB 0.328 32.074 31.700 0.077 0.000 0.926 12 G N 0.131 108.984 108.800 0.088 0.000 2.363 12 G HA2 -0.237 3.724 3.960 0.002 0.000 0.238 12 G HA3 -0.237 3.724 3.960 0.002 0.000 0.238 12 G C 0.445 175.379 174.900 0.057 0.000 1.062 12 G CA 0.200 45.337 45.100 0.062 0.000 0.629 12 G HN 0.673 nan 8.290 nan 0.000 0.514 13 N N 0.604 119.340 118.700 0.061 0.000 2.750 13 N HA 0.361 5.102 4.740 0.002 0.000 0.253 13 N C 1.277 176.811 175.510 0.040 0.000 1.408 13 N CA 0.611 53.683 53.050 0.037 0.000 0.780 13 N CB 0.482 38.951 38.487 -0.031 0.000 1.191 13 N HN 0.127 nan 8.380 nan 0.000 0.511 14 T N 1.041 115.606 114.554 0.018 0.000 2.699 14 T HA -0.138 4.213 4.350 0.002 0.000 0.268 14 T C 1.797 176.448 174.700 -0.082 0.000 1.036 14 T CA 1.265 63.288 62.100 -0.129 0.000 1.147 14 T CB 0.168 68.866 68.868 -0.283 0.000 0.862 14 T HN 0.448 nan 8.240 nan 0.000 0.446 15 R N 0.204 120.732 120.500 0.047 0.000 2.105 15 R HA -0.020 4.322 4.340 0.002 0.000 0.239 15 R C 2.396 178.740 176.300 0.073 0.000 1.135 15 R CA 1.481 57.682 56.100 0.169 0.000 0.967 15 R CB -0.350 30.166 30.300 0.359 0.000 0.861 15 R HN 0.292 nan 8.270 nan 0.000 0.442 16 M N 0.121 119.680 119.600 -0.068 0.000 2.288 16 M HA -0.037 4.445 4.480 0.002 0.000 0.266 16 M C 2.171 178.275 176.300 -0.327 0.000 1.072 16 M CA 1.469 56.531 55.300 -0.398 0.000 1.132 16 M CB -0.129 32.069 32.600 -0.669 0.000 1.386 16 M HN -0.018 nan 8.290 nan 0.000 0.432 17 S N -0.034 115.623 115.700 -0.072 0.000 2.356 17 S HA -0.098 4.373 4.470 0.002 0.000 0.223 17 S C 1.871 176.445 174.600 -0.044 0.000 1.032 17 S CA 1.449 59.712 58.200 0.104 0.000 1.005 17 S CB -0.457 62.952 63.200 0.348 0.000 0.867 17 S HN 0.612 nan 8.310 nan 0.000 0.449 18 L N 0.985 122.119 121.223 -0.148 0.000 2.141 18 L HA -0.023 4.318 4.340 0.002 0.000 0.209 18 L C 2.924 179.471 176.870 -0.539 0.000 1.094 18 L CA 1.027 55.728 54.840 -0.231 0.000 0.763 18 L CB -0.697 41.249 42.059 -0.189 0.000 0.908 18 L HN 0.423 nan 8.230 nan 0.000 0.437 19 A N -0.649 121.692 122.820 -0.798 0.000 1.933 19 A HA -0.226 4.096 4.320 0.002 0.000 0.218 19 A C 2.022 179.441 177.584 -0.275 0.000 1.175 19 A CA 1.307 52.938 52.037 -0.678 0.000 0.628 19 A CB -0.685 18.080 19.000 -0.392 0.000 0.814 19 A HN 0.311 nan 8.150 nan 0.000 0.444 20 Y N 0.034 120.208 120.300 -0.209 0.000 2.181 20 Y HA -0.193 4.358 4.550 0.002 0.000 0.288 20 Y C 2.266 178.094 175.900 -0.120 0.000 1.146 20 Y CA 1.413 59.423 58.100 -0.150 0.000 1.164 20 Y CB -0.821 37.533 38.460 -0.176 0.000 0.982 20 Y HN 0.435 nan 8.280 nan 0.000 0.515 21 D N -0.217 120.205 120.400 0.038 0.000 2.087 21 D HA -0.216 4.426 4.640 0.002 0.000 0.192 21 D C 2.166 178.562 176.300 0.160 0.000 0.993 21 D CA 1.700 55.757 54.000 0.095 0.000 0.828 21 D CB -0.152 40.763 40.800 0.192 0.000 0.968 21 D HN 0.405 nan 8.370 nan 0.000 0.448 22 E N -0.701 119.532 120.200 0.055 0.000 2.153 22 E HA -0.171 4.180 4.350 0.002 0.000 0.194 22 E C 1.887 178.445 176.600 -0.071 0.000 0.988 22 E CA 0.829 57.057 56.400 -0.287 0.000 0.811 22 E CB -0.077 29.382 29.700 -0.402 0.000 0.746 22 E HN 0.308 nan 8.360 nan 0.000 0.466 23 A N 1.678 124.494 122.820 -0.006 0.000 1.873 23 A HA -0.154 4.167 4.320 0.002 0.000 0.215 23 A C 2.238 179.860 177.584 0.063 0.000 1.186 23 A CA 1.456 53.506 52.037 0.021 0.000 0.616 23 A CB -0.826 18.202 19.000 0.047 0.000 0.823 23 A HN 0.516 nan 8.150 nan 0.000 0.442 24 I N -3.475 117.158 120.570 0.105 0.000 2.394 24 I HA -0.184 3.988 4.170 0.002 0.000 0.251 24 I C 2.418 178.658 176.117 0.205 0.000 1.136 24 I CA 2.051 63.435 61.300 0.140 0.000 1.425 24 I CB -0.579 37.494 38.000 0.122 0.000 1.079 24 I HN 0.345 nan 8.210 nan 0.000 0.425 25 Y N 2.565 122.883 120.300 0.030 0.000 2.153 25 Y HA -0.055 4.497 4.550 0.003 0.000 0.289 25 Y C 2.662 178.585 175.900 0.038 0.000 1.127 25 Y CA 1.396 59.503 58.100 0.012 0.000 1.131 25 Y CB -0.464 37.968 38.460 -0.047 0.000 0.995 25 Y HN -0.020 nan 8.280 nan 0.000 0.505 26 R N -0.486 119.876 120.500 -0.230 0.000 2.189 26 R HA -0.063 4.279 4.340 0.002 0.000 0.223 26 R C 2.265 178.493 176.300 -0.120 0.000 1.092 26 R CA 1.202 57.117 56.100 -0.308 0.000 0.989 26 R CB -0.168 29.996 30.300 -0.227 0.000 0.876 26 R HN 0.247 nan 8.270 nan 0.000 0.457 27 S N 0.231 115.922 115.700 -0.015 0.000 2.446 27 S HA -0.012 4.460 4.470 0.002 0.000 0.225 27 S C 0.365 174.995 174.600 0.050 0.000 1.016 27 S CA -0.064 58.144 58.200 0.013 0.000 0.943 27 S CB -0.093 63.123 63.200 0.027 0.000 0.786 27 S HN 0.184 nan 8.310 nan 0.000 0.508 28 F N 3.410 123.336 119.950 -0.040 0.000 2.623 28 F HA 0.014 4.542 4.527 0.003 0.000 0.383 28 F C 0.557 176.351 175.800 -0.009 0.000 1.077 28 F CA 0.430 58.426 58.000 -0.006 0.000 1.268 28 F CB 0.286 39.305 39.000 0.031 0.000 1.053 28 F HN 0.120 nan 8.300 nan 0.000 0.571 29 Q N 4.699 124.292 119.800 -0.346 0.000 2.348 29 Q HA 0.170 4.511 4.340 0.002 0.000 0.271 29 Q C -1.333 174.583 176.000 -0.141 0.000 1.067 29 Q CA -1.257 54.480 55.803 -0.109 0.000 0.839 29 Q CB 2.133 30.803 28.738 -0.114 0.000 1.354 29 Q HN 0.660 nan 8.270 nan 0.000 0.447 30 Y N 0.484 120.800 120.300 0.026 0.000 2.805 30 Y HA 0.082 4.633 4.550 0.002 0.000 0.331 30 Y C 1.208 177.100 175.900 -0.013 0.000 1.241 30 Y CA 2.421 60.579 58.100 0.098 0.000 1.546 30 Y CB 0.066 38.576 38.460 0.082 0.000 1.248 30 Y HN 0.919 nan 8.280 nan 0.000 0.559 31 G N 3.341 111.886 108.800 -0.425 0.000 2.232 31 G HA2 -0.270 3.692 3.960 0.002 0.000 0.226 31 G HA3 -0.270 3.692 3.960 0.002 0.000 0.226 31 G C 0.083 174.834 174.900 -0.249 0.000 0.996 31 G CA -0.016 44.900 45.100 -0.307 0.000 0.626 31 G HN 0.615 nan 8.290 nan 0.000 0.509 32 D N 1.100 121.232 120.400 -0.446 0.000 2.352 32 D HA 0.386 5.028 4.640 0.002 0.000 0.238 32 D C 0.991 177.178 176.300 -0.188 0.000 1.286 32 D CA 0.183 53.891 54.000 -0.487 0.000 0.923 32 D CB 0.350 40.521 40.800 -1.049 0.000 1.146 32 D HN 0.364 nan 8.370 nan 0.000 0.471 33 K N 1.185 121.543 120.400 -0.069 0.000 2.350 33 K HA 0.214 4.535 4.320 0.002 0.000 0.279 33 K C -2.207 174.565 176.600 0.286 0.000 1.027 33 K CA -1.180 55.153 56.287 0.075 0.000 0.969 33 K CB 0.293 32.827 32.500 0.058 0.000 0.954 33 K HN 0.174 nan 8.250 nan 0.000 0.474 34 P HA 0.031 nan 4.420 nan 0.000 0.268 34 P C -0.611 176.947 177.300 0.431 0.000 1.208 34 P CA 0.279 63.587 63.100 0.347 0.000 0.777 34 P CB 0.497 32.319 31.700 0.203 0.000 0.875 35 I N 1.914 122.706 120.570 0.371 0.000 2.509 35 I HA 0.438 4.610 4.170 0.002 0.000 0.293 35 I C -0.708 175.457 176.117 0.080 0.000 1.020 35 I CA -0.933 60.530 61.300 0.273 0.000 1.088 35 I CB 1.881 40.000 38.000 0.198 0.000 1.267 35 I HN 0.119 nan 8.210 nan 0.000 0.430 36 L N 6.860 127.980 121.223 -0.172 0.000 2.404 36 L HA 0.574 4.915 4.340 0.002 0.000 0.272 36 L C -0.863 175.786 176.870 -0.368 0.000 0.980 36 L CA -0.221 54.303 54.840 -0.527 0.000 0.836 36 L CB 1.364 42.649 42.059 -1.290 0.000 1.238 36 L HN 0.631 nan 8.230 nan 0.000 0.408 37 R N 4.170 124.471 120.500 -0.332 0.000 2.670 37 R HA 0.629 4.970 4.340 0.002 0.000 0.289 37 R C -1.839 174.323 176.300 -0.229 0.000 0.965 37 R CA -0.519 55.484 56.100 -0.162 0.000 0.899 37 R CB 1.238 31.514 30.300 -0.040 0.000 1.173 37 R HN 0.563 nan 8.270 nan 0.000 0.456 38 F N 4.508 124.538 119.950 0.134 0.000 2.495 38 F HA 0.484 5.012 4.527 0.002 0.000 0.327 38 F C -0.751 175.181 175.800 0.220 0.000 1.103 38 F CA -0.414 57.652 58.000 0.110 0.000 0.949 38 F CB 1.604 40.575 39.000 -0.049 0.000 1.142 38 F HN 0.452 nan 8.300 nan 0.000 0.457 39 Y N -0.275 120.048 120.300 0.039 0.000 2.624 39 Y HA 0.813 5.364 4.550 0.003 0.000 0.334 39 Y C -1.367 174.394 175.900 -0.232 0.000 1.155 39 Y CA -2.090 55.954 58.100 -0.093 0.000 1.046 39 Y CB 1.273 39.658 38.460 -0.125 0.000 1.316 39 Y HN 0.514 nan 8.280 nan 0.000 0.457 40 R N 0.944 121.335 120.500 -0.183 0.000 2.807 40 R HA 0.606 4.948 4.340 0.002 0.000 0.276 40 R C -1.464 174.672 176.300 -0.274 0.000 0.979 40 R CA -1.136 54.775 56.100 -0.314 0.000 0.928 40 R CB 1.945 32.156 30.300 -0.148 0.000 1.191 40 R HN 0.727 nan 8.270 nan 0.000 0.471 41 H N -0.178 118.894 119.070 0.004 0.000 2.690 41 H HA 0.236 4.793 4.556 0.002 0.000 0.368 41 H C -0.718 174.609 175.328 -0.002 0.000 1.150 41 H CA -0.764 55.313 56.048 0.048 0.000 1.174 41 H CB 1.777 31.605 29.762 0.111 0.000 1.684 41 H HN 0.507 nan 8.280 nan 0.000 0.538 42 D N 0.718 121.202 120.400 0.140 0.000 2.411 42 D HA 0.073 4.715 4.640 0.002 0.000 0.251 42 D C -0.095 176.223 176.300 0.031 0.000 1.201 42 D CA -0.548 53.491 54.000 0.065 0.000 0.996 42 D CB 0.945 41.783 40.800 0.064 0.000 1.101 42 D HN 0.406 nan 8.370 nan 0.000 0.504 43 R N 0.577 121.085 120.500 0.013 0.000 3.209 43 R HA 0.012 4.354 4.340 0.002 0.000 0.307 43 R C -0.290 176.002 176.300 -0.013 0.000 0.723 43 R CA 0.565 56.661 56.100 -0.008 0.000 1.087 43 R CB -0.338 30.048 30.300 0.143 0.000 0.904 43 R HN 0.164 nan 8.270 nan 0.000 0.383 44 S N 1.005 116.614 115.700 -0.152 0.000 2.579 44 S HA 0.500 4.972 4.470 0.002 0.000 0.272 44 S C -0.973 173.563 174.600 -0.106 0.000 1.141 44 S CA -0.891 57.260 58.200 -0.081 0.000 0.843 44 S CB 2.540 65.680 63.200 -0.099 0.000 1.122 44 S HN 0.218 nan 8.310 nan 0.000 0.468 45 V N 2.355 122.248 119.914 -0.036 0.000 2.483 45 V HA 0.542 4.663 4.120 0.002 0.000 0.297 45 V C -1.005 175.016 176.094 -0.121 0.000 1.027 45 V CA -0.457 61.831 62.300 -0.021 0.000 0.855 45 V CB 1.334 33.207 31.823 0.084 0.000 0.995 45 V HN 0.749 nan 8.190 nan 0.000 0.424 46 I N 6.413 126.853 120.570 -0.218 0.000 2.382 46 I HA 0.525 4.696 4.170 0.002 0.000 0.286 46 I C -0.021 176.017 176.117 -0.132 0.000 1.002 46 I CA -0.498 60.679 61.300 -0.205 0.000 1.135 46 I CB 1.562 39.358 38.000 -0.340 0.000 1.288 46 I HN 0.597 nan 8.210 nan 0.000 0.448 47 I N 2.241 122.755 120.570 -0.092 0.000 2.664 47 I HA 0.803 4.974 4.170 0.002 0.000 0.308 47 I C 0.670 176.745 176.117 -0.071 0.000 0.984 47 I CA -0.537 60.715 61.300 -0.080 0.000 1.213 47 I CB 1.369 39.313 38.000 -0.093 0.000 1.379 47 I HN 0.521 nan 8.210 nan 0.000 0.501 48 G N 1.427 110.203 108.800 -0.041 0.000 2.599 48 G HA2 0.102 4.063 3.960 0.002 0.000 0.264 48 G HA3 0.102 4.063 3.960 0.002 0.000 0.264 48 G C -0.010 174.860 174.900 -0.051 0.000 1.200 48 G CA -0.358 44.745 45.100 0.006 0.000 0.896 48 G HN 0.844 nan 8.290 nan 0.000 0.536 49 Y N 0.223 120.422 120.300 -0.169 0.000 2.114 49 Y HA -0.151 4.400 4.550 0.002 0.000 0.282 49 Y C 1.965 177.593 175.900 -0.454 0.000 1.165 49 Y CA 1.727 59.596 58.100 -0.386 0.000 1.148 49 Y CB -0.210 37.950 38.460 -0.500 0.000 0.972 49 Y HN 0.358 nan 8.280 nan 0.000 0.504 50 F N 0.597 120.492 119.950 -0.091 0.000 2.731 50 F HA 0.156 4.684 4.527 0.002 0.000 0.304 50 F C 0.700 176.400 175.800 -0.167 0.000 1.133 50 F CA -0.041 57.862 58.000 -0.162 0.000 1.380 50 F CB -0.366 38.628 39.000 -0.009 0.000 1.079 50 F HN 0.007 nan 8.300 nan 0.000 0.550 51 Q N 0.164 119.921 119.800 -0.072 0.000 2.215 51 Q HA 0.569 4.911 4.340 0.002 0.000 0.256 51 Q C -0.745 175.168 176.000 -0.145 0.000 0.972 51 Q CA -0.874 54.884 55.803 -0.076 0.000 0.889 51 Q CB 3.016 31.721 28.738 -0.055 0.000 1.281 51 Q HN -0.095 nan 8.270 nan 0.000 0.456 52 V N 1.686 121.539 119.914 -0.102 0.000 2.384 52 V HA 0.205 4.326 4.120 0.002 0.000 0.287 52 V C 0.743 176.786 176.094 -0.084 0.000 1.020 52 V CA -0.070 62.166 62.300 -0.107 0.000 0.850 52 V CB 0.932 32.708 31.823 -0.079 0.000 0.987 52 V HN 1.040 nan 8.190 nan 0.000 0.436 53 A N 4.582 127.346 122.820 -0.092 0.000 1.884 53 A HA -0.197 4.124 4.320 0.002 0.000 0.219 53 A C 2.001 179.561 177.584 -0.041 0.000 1.197 53 A CA 2.168 54.167 52.037 -0.064 0.000 0.637 53 A CB -0.319 18.645 19.000 -0.061 0.000 0.827 53 A HN 0.944 nan 8.150 nan 0.000 0.450 54 E N 0.448 120.625 120.200 -0.038 0.000 2.401 54 E HA -0.203 4.148 4.350 0.002 0.000 0.199 54 E C 1.182 177.766 176.600 -0.026 0.000 1.023 54 E CA 1.431 57.816 56.400 -0.026 0.000 0.859 54 E CB -0.482 29.204 29.700 -0.024 0.000 0.780 54 E HN 0.828 nan 8.360 nan 0.000 0.523 55 E N 0.078 120.259 120.200 -0.032 0.000 2.400 55 E HA 0.011 4.363 4.350 0.002 0.000 0.195 55 E C 1.158 177.741 176.600 -0.028 0.000 1.012 55 E CA 0.361 56.743 56.400 -0.029 0.000 0.875 55 E CB 0.299 29.980 29.700 -0.032 0.000 0.859 55 E HN 0.122 nan 8.360 nan 0.000 0.498 56 E N -0.087 120.096 120.200 -0.029 0.000 2.399 56 E HA 0.027 4.378 4.350 0.002 0.000 0.205 56 E C 0.127 176.715 176.600 -0.021 0.000 0.906 56 E CA 0.076 56.460 56.400 -0.026 0.000 0.998 56 E CB 1.299 30.983 29.700 -0.028 0.000 1.002 56 E HN 0.089 nan 8.360 nan 0.000 0.501 57 V N -1.609 118.296 119.914 -0.015 0.000 3.160 57 V HA 0.566 4.688 4.120 0.002 0.000 0.310 57 V C -1.122 174.976 176.094 0.007 0.000 1.181 57 V CA -1.255 61.045 62.300 -0.001 0.000 1.047 57 V CB 1.964 33.800 31.823 0.022 0.000 1.068 57 V HN -0.095 nan 8.190 nan 0.000 0.441 58 D N 1.002 121.418 120.400 0.027 0.000 2.396 58 D HA 0.405 5.047 4.640 0.002 0.000 0.225 58 D C 1.046 177.389 176.300 0.072 0.000 1.121 58 D CA -0.322 53.704 54.000 0.044 0.000 0.853 58 D CB 0.864 41.696 40.800 0.053 0.000 1.043 58 D HN 0.614 nan 8.370 nan 0.000 0.500 59 L N 2.403 123.652 121.223 0.044 0.000 2.651 59 L HA -0.078 4.264 4.340 0.002 0.000 0.236 59 L C 0.603 177.500 176.870 0.046 0.000 1.173 59 L CA 0.879 55.742 54.840 0.039 0.000 0.843 59 L CB -0.336 41.735 42.059 0.020 0.000 0.964 59 L HN 0.440 nan 8.230 nan 0.000 0.454 60 D N -1.499 118.939 120.400 0.064 0.000 2.468 60 D HA -0.138 4.503 4.640 0.002 0.000 0.243 60 D C 1.881 178.228 176.300 0.078 0.000 0.994 60 D CA 0.335 54.370 54.000 0.059 0.000 0.932 60 D CB -0.198 40.637 40.800 0.058 0.000 1.078 60 D HN 0.094 nan 8.370 nan 0.000 0.473 61 Y N 1.375 121.673 120.300 -0.003 0.000 2.139 61 Y HA -0.291 4.261 4.550 0.002 0.000 0.282 61 Y C 2.034 177.938 175.900 0.007 0.000 1.179 61 Y CA 1.651 59.748 58.100 -0.005 0.000 1.161 61 Y CB -0.195 38.255 38.460 -0.018 0.000 0.970 61 Y HN -0.077 nan 8.280 nan 0.000 0.511 62 M N -0.665 119.001 119.600 0.110 0.000 2.132 62 M HA -0.179 4.302 4.480 0.002 0.000 0.263 62 M C 2.222 178.514 176.300 -0.013 0.000 1.065 62 M CA 1.888 57.218 55.300 0.050 0.000 1.122 62 M CB -0.300 32.359 32.600 0.100 0.000 1.365 62 M HN 0.036 nan 8.290 nan 0.000 0.411 63 K N 1.098 121.498 120.400 -0.001 0.000 1.991 63 K HA -0.170 4.152 4.320 0.002 0.000 0.212 63 K C 1.692 178.268 176.600 -0.042 0.000 1.049 63 K CA 1.762 58.043 56.287 -0.010 0.000 0.932 63 K CB -0.021 32.480 32.500 0.002 0.000 0.717 63 K HN -0.068 nan 8.250 nan 0.000 0.441 64 K N 0.662 121.021 120.400 -0.069 0.000 2.280 64 K HA -0.005 4.317 4.320 0.002 0.000 0.202 64 K C 0.985 177.496 176.600 -0.149 0.000 1.047 64 K CA 1.086 57.315 56.287 -0.097 0.000 0.942 64 K CB -0.013 32.428 32.500 -0.097 0.000 0.739 64 K HN 0.236 nan 8.250 nan 0.000 0.457 65 N N -0.387 118.184 118.700 -0.215 0.000 2.214 65 N HA 0.087 4.828 4.740 0.002 0.000 0.214 65 N C 0.093 175.548 175.510 -0.092 0.000 1.132 65 N CA 0.668 53.585 53.050 -0.222 0.000 0.856 65 N CB 1.180 39.391 38.487 -0.459 0.000 1.020 65 N HN 0.245 nan 8.380 nan 0.000 0.509 66 G N 1.571 110.340 108.800 -0.051 0.000 2.305 66 G HA2 -0.243 3.719 3.960 0.002 0.000 0.287 66 G HA3 -0.243 3.719 3.960 0.002 0.000 0.287 66 G C -0.043 174.873 174.900 0.027 0.000 1.036 66 G CA -0.123 44.974 45.100 -0.005 0.000 0.887 66 G HN 0.224 nan 8.290 nan 0.000 0.505 67 I N 0.630 121.222 120.570 0.037 0.000 2.352 67 I HA 0.295 4.466 4.170 0.002 0.000 0.290 67 I C 1.248 177.408 176.117 0.071 0.000 1.036 67 I CA -0.508 60.848 61.300 0.095 0.000 1.336 67 I CB 0.759 38.854 38.000 0.159 0.000 1.407 67 I HN 0.140 nan 8.210 nan 0.000 0.497 68 M N 6.162 125.798 119.600 0.059 0.000 2.238 68 M HA 0.213 4.694 4.480 0.002 0.000 0.347 68 M C -0.345 175.974 176.300 0.032 0.000 1.173 68 M CA -0.341 54.984 55.300 0.041 0.000 1.147 68 M CB 1.027 33.644 32.600 0.029 0.000 1.547 68 M HN 0.365 nan 8.290 nan 0.000 0.455 69 L N 3.198 124.440 121.223 0.032 0.000 2.329 69 L HA 0.901 5.242 4.340 0.002 0.000 0.279 69 L C -1.048 175.840 176.870 0.030 0.000 1.014 69 L CA -0.010 54.843 54.840 0.022 0.000 0.814 69 L CB 1.511 43.583 42.059 0.022 0.000 1.257 69 L HN 0.804 nan 8.230 nan 0.000 0.424 70 A N 4.719 127.547 122.820 0.013 0.000 2.589 70 A HA 0.731 5.053 4.320 0.002 0.000 0.296 70 A C -1.399 176.212 177.584 0.046 0.000 1.062 70 A CA -0.773 51.308 52.037 0.074 0.000 0.686 70 A CB 1.292 20.332 19.000 0.067 0.000 1.282 70 A HN 0.761 nan 8.150 nan 0.000 0.404 71 R N 1.361 121.931 120.500 0.117 0.000 2.387 71 R HA 0.581 4.922 4.340 0.002 0.000 0.314 71 R C 0.169 176.666 176.300 0.327 0.000 0.958 71 R CA -0.584 55.511 56.100 -0.007 0.000 0.846 71 R CB 0.976 31.007 30.300 -0.449 0.000 1.147 71 R HN 0.929 nan 8.270 nan 0.000 0.447 72 R N 2.898 123.535 120.500 0.228 0.000 2.546 72 R HA 0.138 4.480 4.340 0.002 0.000 0.266 72 R C 0.245 176.839 176.300 0.489 0.000 1.086 72 R CA -0.440 55.883 56.100 0.371 0.000 1.160 72 R CB 0.123 30.450 30.300 0.045 0.000 1.138 72 R HN 0.776 nan 8.270 nan 0.000 0.567 73 Y N -1.740 118.902 120.300 0.571 0.000 2.544 73 Y HA 0.133 4.685 4.550 0.003 0.000 0.286 73 Y C 0.364 176.384 175.900 0.200 0.000 1.141 73 Y CA -0.198 58.192 58.100 0.483 0.000 1.299 73 Y CB -0.227 38.482 38.460 0.416 0.000 1.030 73 Y HN 0.583 nan 8.280 nan 0.000 0.543 74 T N -1.175 113.294 114.554 -0.143 0.000 2.934 74 T HA 0.674 5.026 4.350 0.002 0.000 0.283 74 T C 0.861 175.612 174.700 0.086 0.000 1.005 74 T CA -0.317 61.742 62.100 -0.069 0.000 1.041 74 T CB 1.591 70.371 68.868 -0.146 0.000 1.042 74 T HN 0.414 nan 8.240 nan 0.000 0.505 75 G N -0.473 108.429 108.800 0.169 0.000 2.525 75 G HA2 0.570 4.531 3.960 0.002 0.000 0.276 75 G HA3 0.570 4.531 3.960 0.002 0.000 0.276 75 G C 0.527 175.546 174.900 0.200 0.000 1.388 75 G CA -0.236 45.049 45.100 0.307 0.000 1.050 75 G HN 1.770 nan 8.290 nan 0.000 0.520 76 G N -2.669 106.248 108.800 0.195 0.000 2.498 76 G HA2 0.471 4.432 3.960 0.002 0.000 0.651 76 G HA3 0.471 4.432 3.960 0.002 0.000 0.651 76 G C 0.223 175.166 174.900 0.072 0.000 1.284 76 G CA -0.013 45.148 45.100 0.102 0.000 0.950 76 G HN 1.643 nan 8.290 nan 0.000 0.511 77 G N -0.766 108.055 108.800 0.035 0.000 2.543 77 G HA2 0.808 4.770 3.960 0.002 0.000 0.290 77 G HA3 0.808 4.770 3.960 0.002 0.000 0.290 77 G C 0.479 175.378 174.900 -0.002 0.000 1.310 77 G CA 0.622 45.732 45.100 0.016 0.000 1.025 77 G HN 2.077 nan 8.290 nan 0.000 0.502 78 A N -0.857 121.957 122.820 -0.009 0.000 2.328 78 A HA 0.616 4.937 4.320 0.002 0.000 0.284 78 A C 0.127 177.704 177.584 -0.010 0.000 1.160 78 A CA -0.241 51.783 52.037 -0.023 0.000 0.818 78 A CB 0.463 19.452 19.000 -0.020 0.000 1.087 78 A HN 1.731 nan 8.150 nan 0.000 0.504 79 V N 0.141 120.032 119.914 -0.039 0.000 3.001 79 V HA 0.713 4.834 4.120 0.002 0.000 0.314 79 V C -0.858 175.235 176.094 -0.003 0.000 1.099 79 V CA -1.003 61.300 62.300 0.005 0.000 0.989 79 V CB 1.441 33.279 31.823 0.025 0.000 1.040 79 V HN 0.829 nan 8.190 nan 0.000 0.434 80 Y N 1.751 122.052 120.300 0.002 0.000 2.341 80 Y HA 0.668 5.219 4.550 0.002 0.000 0.337 80 Y C -0.097 175.930 175.900 0.212 0.000 1.014 80 Y CA -0.330 57.793 58.100 0.038 0.000 1.111 80 Y CB 1.194 39.689 38.460 0.058 0.000 1.194 80 Y HN 0.876 nan 8.280 nan 0.000 0.462 81 H N 4.216 122.881 119.070 -0.675 0.000 2.679 81 H HA 0.470 5.027 4.556 0.002 0.000 0.367 81 H C -1.168 173.750 175.328 -0.683 0.000 1.162 81 H CA -1.048 54.706 56.048 -0.491 0.000 1.181 81 H CB 1.979 31.653 29.762 -0.145 0.000 1.693 81 H HN 0.753 nan 8.280 nan 0.000 0.538 82 D N 0.698 120.945 120.400 -0.255 0.000 2.677 82 D HA 0.046 4.687 4.640 0.002 0.000 0.298 82 D C 0.319 176.552 176.300 -0.112 0.000 1.250 82 D CA -0.838 53.070 54.000 -0.153 0.000 0.888 82 D CB 0.517 41.285 40.800 -0.055 0.000 1.397 82 D HN 0.384 nan 8.370 nan 0.000 0.461 83 L N -0.021 121.168 121.223 -0.057 0.000 2.549 83 L HA 0.145 4.486 4.340 0.002 0.000 0.230 83 L C 1.920 178.668 176.870 -0.203 0.000 1.162 83 L CA 1.330 56.127 54.840 -0.072 0.000 0.834 83 L CB -0.483 41.585 42.059 0.016 0.000 0.947 83 L HN 0.680 nan 8.230 nan 0.000 0.452 84 G N -1.449 107.164 108.800 -0.312 0.000 3.042 84 G HA2 -0.091 3.870 3.960 0.002 0.000 0.212 84 G HA3 -0.091 3.870 3.960 0.002 0.000 0.212 84 G C 0.233 174.850 174.900 -0.471 0.000 1.166 84 G CA -0.175 44.451 45.100 -0.791 0.000 0.767 84 G HN 0.260 nan 8.290 nan 0.000 0.546 85 D N 0.414 120.629 120.400 -0.308 0.000 2.192 85 D HA 0.332 4.974 4.640 0.002 0.000 0.246 85 D C -1.096 175.020 176.300 -0.306 0.000 1.042 85 D CA -0.637 53.193 54.000 -0.283 0.000 0.847 85 D CB 2.108 42.705 40.800 -0.338 0.000 1.186 85 D HN -0.072 nan 8.370 nan 0.000 0.461 86 L N 3.951 125.039 121.223 -0.225 0.000 2.294 86 L HA 0.427 4.768 4.340 0.002 0.000 0.283 86 L C -1.043 175.729 176.870 -0.165 0.000 1.015 86 L CA -0.427 54.322 54.840 -0.151 0.000 0.831 86 L CB 0.724 42.782 42.059 -0.001 0.000 1.217 86 L HN 0.301 nan 8.230 nan 0.000 0.420 87 N N 4.900 123.328 118.700 -0.453 0.000 2.472 87 N HA 0.814 5.556 4.740 0.002 0.000 0.289 87 N C -1.440 173.716 175.510 -0.591 0.000 1.156 87 N CA -0.343 52.258 53.050 -0.747 0.000 0.940 87 N CB 1.317 39.061 38.487 -1.238 0.000 1.200 87 N HN 0.478 nan 8.380 nan 0.000 0.511 88 F N -2.460 117.103 119.950 -0.645 0.000 2.650 88 F HA 0.649 5.177 4.527 0.002 0.000 0.310 88 F C -1.138 174.489 175.800 -0.287 0.000 1.112 88 F CA -0.991 56.682 58.000 -0.545 0.000 0.986 88 F CB 1.129 39.608 39.000 -0.867 0.000 1.285 88 F HN 0.204 nan 8.300 nan 0.000 0.440 89 S N 1.356 117.060 115.700 0.007 0.000 2.566 89 S HA 0.865 5.337 4.470 0.002 0.000 0.298 89 S C -1.137 173.459 174.600 -0.007 0.000 1.083 89 S CA -0.847 57.376 58.200 0.038 0.000 0.978 89 S CB 2.246 65.529 63.200 0.138 0.000 1.073 89 S HN 0.591 nan 8.310 nan 0.000 0.491 90 V N 2.379 122.352 119.914 0.098 0.000 2.531 90 V HA 0.590 4.711 4.120 0.002 0.000 0.301 90 V C -0.984 175.137 176.094 0.045 0.000 1.034 90 V CA -0.597 61.763 62.300 0.099 0.000 0.865 90 V CB 1.779 33.752 31.823 0.249 0.000 0.995 90 V HN 0.685 nan 8.190 nan 0.000 0.424 91 V N 5.974 125.885 119.914 -0.005 0.000 2.525 91 V HA 0.679 4.800 4.120 0.002 0.000 0.299 91 V C -0.258 175.633 176.094 -0.339 0.000 1.034 91 V CA -0.684 61.516 62.300 -0.166 0.000 0.863 91 V CB 1.887 33.626 31.823 -0.140 0.000 0.999 91 V HN 0.916 nan 8.190 nan 0.000 0.423 92 R N 2.107 122.352 120.500 -0.424 0.000 2.836 92 R HA 0.634 4.975 4.340 0.002 0.000 0.269 92 R C -0.689 175.415 176.300 -0.327 0.000 1.010 92 R CA -0.871 55.038 56.100 -0.319 0.000 0.930 92 R CB 1.992 32.262 30.300 -0.048 0.000 1.218 92 R HN 0.568 nan 8.270 nan 0.000 0.473 93 S N 0.735 116.441 115.700 0.009 0.000 2.579 93 S HA 0.131 4.602 4.470 0.002 0.000 0.275 93 S C 0.017 174.698 174.600 0.136 0.000 1.345 93 S CA -0.062 58.230 58.200 0.154 0.000 1.031 93 S CB 0.892 63.999 63.200 -0.156 0.000 0.892 93 S HN 0.493 nan 8.310 nan 0.000 0.529 94 S N 0.231 116.103 115.700 0.285 0.000 2.521 94 S HA 0.376 4.848 4.470 0.002 0.000 0.295 94 S C -0.688 174.086 174.600 0.291 0.000 1.098 94 S CA -0.778 57.559 58.200 0.229 0.000 0.999 94 S CB 0.907 64.201 63.200 0.157 0.000 1.034 94 S HN 0.657 nan 8.310 nan 0.000 0.483 95 D N 2.316 122.841 120.400 0.207 0.000 2.431 95 D HA 0.208 4.849 4.640 0.002 0.000 0.213 95 D C -0.431 175.920 176.300 0.085 0.000 1.130 95 D CA 0.171 54.262 54.000 0.151 0.000 0.834 95 D CB 0.579 41.476 40.800 0.161 0.000 0.985 95 D HN 0.772 nan 8.370 nan 0.000 0.504 96 D N -1.186 119.265 120.400 0.086 0.000 2.768 96 D HA 0.176 4.818 4.640 0.002 0.000 0.327 96 D C -0.020 176.324 176.300 0.072 0.000 1.302 96 D CA -0.598 53.442 54.000 0.066 0.000 0.897 96 D CB 0.507 41.342 40.800 0.059 0.000 1.420 96 D HN -0.232 nan 8.370 nan 0.000 0.494 97 M N -0.508 119.132 119.600 0.067 0.000 2.405 97 M HA 0.196 4.677 4.480 0.002 0.000 0.292 97 M C 0.071 176.420 176.300 0.081 0.000 1.111 97 M CA -0.417 54.928 55.300 0.076 0.000 0.979 97 M CB 0.414 33.055 32.600 0.068 0.000 1.426 97 M HN 0.239 nan 8.290 nan 0.000 0.509 98 D N 2.084 122.529 120.400 0.074 0.000 2.385 98 D HA 0.075 4.717 4.640 0.002 0.000 0.260 98 D C 0.842 177.204 176.300 0.104 0.000 1.326 98 D CA 0.335 54.382 54.000 0.077 0.000 1.023 98 D CB 0.338 41.175 40.800 0.061 0.000 1.083 98 D HN 0.376 nan 8.370 nan 0.000 0.517 99 I N 1.797 122.450 120.570 0.139 0.000 2.252 99 I HA -0.243 3.929 4.170 0.002 0.000 0.245 99 I C 2.248 178.555 176.117 0.316 0.000 1.102 99 I CA 0.696 62.137 61.300 0.235 0.000 1.385 99 I CB -0.251 37.906 38.000 0.262 0.000 1.064 99 I HN 0.282 nan 8.210 nan 0.000 0.414 100 T N 0.251 114.925 114.554 0.200 0.000 2.720 100 T HA -0.174 4.177 4.350 0.002 0.000 0.268 100 T C 2.139 176.936 174.700 0.160 0.000 1.037 100 T CA 1.927 64.131 62.100 0.173 0.000 1.144 100 T CB -0.226 68.692 68.868 0.083 0.000 0.864 100 T HN 0.283 nan 8.240 nan 0.000 0.444 101 S N 0.871 116.631 115.700 0.100 0.000 2.382 101 S HA -0.014 4.458 4.470 0.002 0.000 0.228 101 S C 1.985 176.588 174.600 0.004 0.000 1.027 101 S CA 1.059 59.287 58.200 0.045 0.000 0.991 101 S CB -0.367 62.850 63.200 0.029 0.000 0.823 101 S HN 0.464 nan 8.310 nan 0.000 0.469 102 M N 0.393 119.997 119.600 0.008 0.000 2.059 102 M HA -0.136 4.345 4.480 0.002 0.000 0.259 102 M C 1.570 177.699 176.300 -0.285 0.000 1.072 102 M CA 1.805 57.018 55.300 -0.145 0.000 1.117 102 M CB -0.300 32.206 32.600 -0.156 0.000 1.320 102 M HN 0.266 nan 8.290 nan 0.000 0.408 103 F N 0.009 119.908 119.950 -0.086 0.000 2.126 103 F HA -0.188 4.341 4.527 0.002 0.000 0.299 103 F C 2.689 178.418 175.800 -0.118 0.000 1.096 103 F CA 1.919 59.884 58.000 -0.059 0.000 1.255 103 F CB -0.602 38.467 39.000 0.114 0.000 0.997 103 F HN 0.182 nan 8.300 nan 0.000 0.479 104 R N -0.191 120.365 120.500 0.093 0.000 2.073 104 R HA -0.136 4.205 4.340 0.002 0.000 0.234 104 R C 2.123 178.368 176.300 -0.091 0.000 1.134 104 R CA 2.019 58.129 56.100 0.016 0.000 0.952 104 R CB -0.577 29.736 30.300 0.023 0.000 0.850 104 R HN 0.139 nan 8.270 nan 0.000 0.433 105 T N 0.796 115.260 114.554 -0.149 0.000 2.821 105 T HA -0.085 4.266 4.350 0.002 0.000 0.267 105 T C 1.699 176.177 174.700 -0.371 0.000 1.046 105 T CA 1.188 63.159 62.100 -0.216 0.000 1.139 105 T CB -0.002 68.755 68.868 -0.184 0.000 0.871 105 T HN 0.150 nan 8.240 nan 0.000 0.454 106 M N 1.579 120.851 119.600 -0.547 0.000 2.175 106 M HA 0.017 4.498 4.480 0.002 0.000 0.264 106 M C 1.908 177.875 176.300 -0.554 0.000 1.063 106 M CA 1.099 55.884 55.300 -0.858 0.000 1.119 106 M CB -1.228 30.229 32.600 -1.905 0.000 1.377 106 M HN 0.164 nan 8.290 nan 0.000 0.415 107 N N 0.616 119.157 118.700 -0.266 0.000 2.188 107 N HA -0.165 4.576 4.740 0.002 0.000 0.184 107 N C 1.631 177.075 175.510 -0.111 0.000 1.018 107 N CA 1.064 54.086 53.050 -0.048 0.000 0.858 107 N CB -0.328 38.191 38.487 0.054 0.000 0.989 107 N HN 0.527 nan 8.380 nan 0.000 0.426 108 E N 0.619 120.714 120.200 -0.174 0.000 2.110 108 E HA -0.111 4.240 4.350 0.002 0.000 0.193 108 E C 1.692 178.152 176.600 -0.234 0.000 0.988 108 E CA 1.033 57.334 56.400 -0.165 0.000 0.804 108 E CB 0.026 29.630 29.700 -0.159 0.000 0.745 108 E HN 0.316 nan 8.360 nan 0.000 0.458 109 A N 0.454 123.022 122.820 -0.420 0.000 1.897 109 A HA -0.086 4.236 4.320 0.002 0.000 0.215 109 A C 2.383 179.742 177.584 -0.375 0.000 1.181 109 A CA 1.200 52.873 52.037 -0.605 0.000 0.620 109 A CB -0.537 17.605 19.000 -1.430 0.000 0.821 109 A HN 0.215 nan 8.150 nan 0.000 0.443 110 V N -0.302 119.484 119.914 -0.213 0.000 2.343 110 V HA -0.226 3.896 4.120 0.002 0.000 0.247 110 V C 2.578 178.696 176.094 0.040 0.000 1.051 110 V CA 1.987 64.347 62.300 0.100 0.000 1.036 110 V CB -0.744 31.251 31.823 0.288 0.000 0.654 110 V HN 0.364 nan 8.190 nan 0.000 0.451 111 V N 0.798 120.705 119.914 -0.011 0.000 2.343 111 V HA -0.236 3.885 4.120 0.002 0.000 0.247 111 V C 2.284 178.359 176.094 -0.032 0.000 1.051 111 V CA 2.154 64.444 62.300 -0.017 0.000 1.036 111 V CB -0.836 30.970 31.823 -0.028 0.000 0.654 111 V HN 0.593 nan 8.190 nan 0.000 0.451 112 N N 0.031 118.695 118.700 -0.060 0.000 2.309 112 N HA -0.097 4.645 4.740 0.002 0.000 0.182 112 N C 2.040 177.532 175.510 -0.030 0.000 1.018 112 N CA 1.516 54.533 53.050 -0.054 0.000 0.876 112 N CB -0.252 38.184 38.487 -0.085 0.000 0.972 112 N HN 0.417 nan 8.380 nan 0.000 0.434 113 S N 1.144 116.835 115.700 -0.016 0.000 2.345 113 S HA 0.099 4.571 4.470 0.002 0.000 0.219 113 S C 2.103 176.710 174.600 0.011 0.000 1.031 113 S CA 0.467 58.678 58.200 0.018 0.000 0.984 113 S CB -0.196 63.047 63.200 0.072 0.000 0.874 113 S HN 0.223 nan 8.310 nan 0.000 0.451 114 L N 1.145 122.376 121.223 0.013 0.000 2.191 114 L HA -0.049 4.292 4.340 0.002 0.000 0.212 114 L C 2.646 179.509 176.870 -0.012 0.000 1.103 114 L CA 1.002 55.843 54.840 0.001 0.000 0.769 114 L CB -0.414 41.643 42.059 -0.004 0.000 0.908 114 L HN 0.249 nan 8.230 nan 0.000 0.438 115 R N 0.884 121.375 120.500 -0.015 0.000 2.120 115 R HA -0.140 4.202 4.340 0.002 0.000 0.234 115 R C 2.227 178.521 176.300 -0.009 0.000 1.123 115 R CA 1.196 57.287 56.100 -0.016 0.000 0.975 115 R CB -0.179 30.110 30.300 -0.018 0.000 0.866 115 R HN 0.309 nan 8.270 nan 0.000 0.446 116 I N 0.680 121.246 120.570 -0.007 0.000 2.361 116 I HA -0.263 3.908 4.170 0.002 0.000 0.251 116 I C 1.420 177.535 176.117 -0.002 0.000 1.133 116 I CA 1.103 62.400 61.300 -0.004 0.000 1.413 116 I CB -0.033 37.965 38.000 -0.004 0.000 1.073 116 I HN 0.230 nan 8.210 nan 0.000 0.424 117 L N 0.299 121.521 121.223 -0.001 0.000 2.611 117 L HA 0.261 4.603 4.340 0.002 0.000 0.229 117 L C 1.494 178.371 176.870 0.011 0.000 1.137 117 L CA 0.394 55.236 54.840 0.005 0.000 0.901 117 L CB -0.235 41.828 42.059 0.006 0.000 1.098 117 L HN 0.461 nan 8.230 nan 0.000 0.456 118 G N 0.956 109.759 108.800 0.005 0.000 2.159 118 G HA2 -0.296 3.666 3.960 0.002 0.000 0.256 118 G HA3 -0.296 3.666 3.960 0.002 0.000 0.256 118 G C -0.166 174.737 174.900 0.004 0.000 0.977 118 G CA 0.042 45.148 45.100 0.010 0.000 0.652 118 G HN 0.197 nan 8.290 nan 0.000 0.531 119 L N 1.662 122.875 121.223 -0.017 0.000 2.262 119 L HA 0.700 5.041 4.340 0.002 0.000 0.288 119 L C -0.218 176.600 176.870 -0.086 0.000 1.035 119 L CA -1.286 53.514 54.840 -0.068 0.000 0.820 119 L CB 1.346 43.348 42.059 -0.095 0.000 1.204 119 L HN 0.186 nan 8.230 nan 0.000 0.424 120 D N 4.812 125.156 120.400 -0.093 0.000 2.411 120 D HA 0.581 5.222 4.640 0.002 0.000 0.225 120 D C -0.552 175.683 176.300 -0.108 0.000 1.156 120 D CA -0.013 53.942 54.000 -0.074 0.000 0.874 120 D CB 0.972 41.747 40.800 -0.040 0.000 1.034 120 D HN 0.699 nan 8.370 nan 0.000 0.502 121 A N 4.039 126.805 122.820 -0.089 0.000 2.346 121 A HA 0.969 5.291 4.320 0.002 0.000 0.313 121 A C -0.399 177.165 177.584 -0.035 0.000 1.140 121 A CA -0.908 51.078 52.037 -0.083 0.000 0.826 121 A CB 1.325 20.274 19.000 -0.084 0.000 1.332 121 A HN 0.693 nan 8.150 nan 0.000 0.457 122 R N -0.306 120.185 120.500 -0.016 0.000 2.739 122 R HA 0.647 4.988 4.340 0.002 0.000 0.271 122 R C -3.317 172.997 176.300 0.024 0.000 1.010 122 R CA -1.742 54.360 56.100 0.003 0.000 0.897 122 R CB 1.678 31.978 30.300 0.000 0.000 1.236 122 R HN 0.461 nan 8.270 nan 0.000 0.466 123 P HA 0.128 nan 4.420 nan 0.000 0.277 123 P C 0.038 177.361 177.300 0.039 0.000 1.240 123 P CA -0.022 63.109 63.100 0.053 0.000 0.798 123 P CB 0.972 32.707 31.700 0.058 0.000 0.979 124 G N 1.235 110.061 108.800 0.044 0.000 2.647 124 G HA2 0.065 4.026 3.960 0.002 0.000 0.271 124 G HA3 0.065 4.026 3.960 0.002 0.000 0.271 124 G C 0.655 175.566 174.900 0.018 0.000 1.300 124 G CA -0.262 44.855 45.100 0.028 0.000 0.997 124 G HN 0.658 nan 8.290 nan 0.000 0.533 125 E N -1.656 118.550 120.200 0.011 0.000 2.485 125 E HA 0.153 4.504 4.350 0.002 0.000 0.213 125 E C 0.400 176.998 176.600 -0.003 0.000 0.923 125 E CA -0.254 56.149 56.400 0.005 0.000 1.054 125 E CB 0.154 29.857 29.700 0.006 0.000 1.077 125 E HN 0.286 nan 8.360 nan 0.000 0.509 126 L N 1.864 123.083 121.223 -0.007 0.000 2.357 126 L HA 0.356 4.698 4.340 0.002 0.000 0.273 126 L C 0.031 176.885 176.870 -0.027 0.000 1.080 126 L CA -0.870 53.961 54.840 -0.014 0.000 0.803 126 L CB 0.715 42.767 42.059 -0.012 0.000 1.174 126 L HN -0.033 nan 8.230 nan 0.000 0.443 127 N N 2.191 120.873 118.700 -0.030 0.000 3.194 127 N HA 0.164 4.906 4.740 0.002 0.000 0.271 127 N C -1.223 174.262 175.510 -0.042 0.000 1.308 127 N CA 0.014 53.038 53.050 -0.044 0.000 1.042 127 N CB 0.295 38.759 38.487 -0.038 0.000 1.310 127 N HN 0.481 nan 8.380 nan 0.000 0.502 128 D N 1.048 121.422 120.400 -0.043 0.000 2.323 128 D HA 0.097 4.738 4.640 0.002 0.000 0.242 128 D C 0.923 177.198 176.300 -0.042 0.000 1.347 128 D CA -0.432 53.545 54.000 -0.039 0.000 0.988 128 D CB 1.204 41.987 40.800 -0.028 0.000 1.314 128 D HN -0.119 nan 8.370 nan 0.000 0.564 129 V N 2.596 122.481 119.914 -0.049 0.000 2.688 129 V HA -0.191 3.930 4.120 0.002 0.000 0.256 129 V C 2.291 178.367 176.094 -0.030 0.000 1.084 129 V CA 2.264 64.537 62.300 -0.045 0.000 1.103 129 V CB -0.485 31.308 31.823 -0.049 0.000 0.688 129 V HN 0.653 nan 8.190 nan 0.000 0.480 130 S N 0.353 116.035 115.700 -0.030 0.000 2.527 130 S HA 0.122 4.594 4.470 0.002 0.000 0.222 130 S C 0.907 175.497 174.600 -0.017 0.000 0.985 130 S CA -0.041 58.144 58.200 -0.024 0.000 0.921 130 S CB -0.576 62.608 63.200 -0.027 0.000 0.772 130 S HN 0.682 nan 8.310 nan 0.000 0.529 131 I N -0.632 119.928 120.570 -0.017 0.000 2.428 131 I HA 0.410 4.582 4.170 0.002 0.000 0.289 131 I C -1.468 174.645 176.117 -0.006 0.000 1.019 131 I CA -2.505 58.788 61.300 -0.011 0.000 1.351 131 I CB 1.278 39.272 38.000 -0.010 0.000 1.412 131 I HN -0.177 nan 8.210 nan 0.000 0.513 132 P HA -0.120 nan 4.420 nan 0.000 0.217 132 P C 0.555 177.862 177.300 0.012 0.000 1.150 132 P CA 1.380 64.483 63.100 0.005 0.000 0.832 132 P CB 0.004 31.706 31.700 0.005 0.000 0.787 133 V N -5.519 114.402 119.914 0.012 0.000 3.156 133 V HA 0.487 4.609 4.120 0.002 0.000 0.311 133 V C 0.642 176.745 176.094 0.015 0.000 1.208 133 V CA -0.600 61.711 62.300 0.020 0.000 1.063 133 V CB 0.757 32.597 31.823 0.027 0.000 1.098 133 V HN 0.230 nan 8.190 nan 0.000 0.452 134 N N -0.515 118.198 118.700 0.022 0.000 2.782 134 N HA -0.173 4.568 4.740 0.002 0.000 0.251 134 N C 0.041 175.557 175.510 0.010 0.000 1.101 134 N CA 0.953 54.014 53.050 0.018 0.000 0.764 134 N CB -0.585 37.910 38.487 0.014 0.000 1.122 134 N HN 0.853 nan 8.380 nan 0.000 0.561 135 K N 0.515 120.919 120.400 0.007 0.000 2.090 135 K HA 0.213 4.535 4.320 0.002 0.000 0.250 135 K C 0.991 177.590 176.600 -0.002 0.000 1.004 135 K CA -0.575 55.706 56.287 -0.010 0.000 0.919 135 K CB 0.586 33.069 32.500 -0.027 0.000 1.045 135 K HN 0.071 nan 8.250 nan 0.000 0.471 136 K N 0.522 120.907 120.400 -0.024 0.000 2.442 136 K HA -0.084 4.238 4.320 0.002 0.000 0.198 136 K C 1.434 178.050 176.600 0.028 0.000 1.042 136 K CA 1.350 57.636 56.287 -0.003 0.000 0.958 136 K CB -0.029 32.457 32.500 -0.023 0.000 0.766 136 K HN 0.693 nan 8.250 nan 0.000 0.474 137 T N -1.746 112.800 114.554 -0.014 0.000 3.107 137 T HA 0.056 4.407 4.350 0.002 0.000 0.249 137 T C 0.311 175.119 174.700 0.180 0.000 1.096 137 T CA -0.245 61.909 62.100 0.090 0.000 1.012 137 T CB 0.149 68.950 68.868 -0.111 0.000 0.977 137 T HN -0.126 nan 8.240 nan 0.000 0.527 138 D N 1.292 121.756 120.400 0.107 0.000 2.229 138 D HA 0.421 5.062 4.640 0.002 0.000 0.249 138 D C -0.397 175.971 176.300 0.114 0.000 1.027 138 D CA -0.587 53.474 54.000 0.103 0.000 0.923 138 D CB 1.547 42.383 40.800 0.061 0.000 1.174 138 D HN 0.123 nan 8.370 nan 0.000 0.443 139 I N 2.376 123.015 120.570 0.114 0.000 2.389 139 I HA 0.236 4.407 4.170 0.002 0.000 0.288 139 I C 0.009 176.162 176.117 0.061 0.000 0.999 139 I CA -0.494 60.865 61.300 0.099 0.000 1.129 139 I CB 1.134 39.214 38.000 0.134 0.000 1.288 139 I HN 0.146 nan 8.210 nan 0.000 0.444 140 M N 5.064 124.685 119.600 0.036 0.000 2.537 140 M HA 0.652 5.134 4.480 0.002 0.000 0.324 140 M C -0.122 176.159 176.300 -0.032 0.000 1.187 140 M CA -0.737 54.575 55.300 0.020 0.000 0.993 140 M CB 1.883 34.501 32.600 0.029 0.000 1.666 140 M HN 0.568 nan 8.290 nan 0.000 0.461 141 A N 1.181 123.964 122.820 -0.061 0.000 2.332 141 A HA 0.741 5.063 4.320 0.002 0.000 0.300 141 A C 0.557 178.127 177.584 -0.024 0.000 1.153 141 A CA 0.176 52.081 52.037 -0.219 0.000 0.764 141 A CB 0.628 19.239 19.000 -0.648 0.000 1.174 141 A HN 1.184 nan 8.150 nan 0.000 0.467 142 G N 1.948 110.757 108.800 0.014 0.000 2.556 142 G HA2 -0.242 3.719 3.960 0.002 0.000 0.283 142 G HA3 -0.242 3.719 3.960 0.002 0.000 0.283 142 G C 0.289 175.244 174.900 0.091 0.000 1.177 142 G CA 0.548 45.718 45.100 0.118 0.000 0.978 142 G HN 0.805 nan 8.290 nan 0.000 0.554 143 E N 1.346 121.613 120.200 0.112 0.000 2.501 143 E HA 0.203 4.555 4.350 0.002 0.000 0.200 143 E C 0.492 177.144 176.600 0.086 0.000 1.016 143 E CA 0.267 56.714 56.400 0.078 0.000 0.921 143 E CB 0.604 30.341 29.700 0.062 0.000 1.034 143 E HN 0.398 nan 8.360 nan 0.000 0.468 144 K N 1.040 121.516 120.400 0.125 0.000 2.156 144 K HA 0.354 4.676 4.320 0.002 0.000 0.250 144 K C 0.082 176.746 176.600 0.107 0.000 0.955 144 K CA -0.659 55.705 56.287 0.128 0.000 0.855 144 K CB 2.103 34.720 32.500 0.196 0.000 1.101 144 K HN -0.139 nan 8.250 nan 0.000 0.434 145 K N 2.589 123.044 120.400 0.092 0.000 2.183 145 K HA 0.266 4.587 4.320 0.002 0.000 0.274 145 K C 0.744 177.399 176.600 0.093 0.000 1.009 145 K CA -0.242 56.092 56.287 0.078 0.000 0.888 145 K CB 0.415 32.952 32.500 0.063 0.000 1.078 145 K HN 0.705 nan 8.250 nan 0.000 0.459 146 I N 1.152 121.772 120.570 0.084 0.000 4.288 146 I HA 0.311 4.482 4.170 0.002 0.000 0.331 146 I C -0.071 176.094 176.117 0.080 0.000 1.322 146 I CA -0.437 60.918 61.300 0.091 0.000 1.149 146 I CB 0.636 38.683 38.000 0.078 0.000 1.112 146 I HN 0.487 nan 8.210 nan 0.000 0.403 147 M N 1.805 121.452 119.600 0.078 0.000 2.365 147 M HA 0.630 5.111 4.480 0.002 0.000 0.288 147 M C -1.543 174.793 176.300 0.060 0.000 1.152 147 M CA -0.311 55.030 55.300 0.068 0.000 0.948 147 M CB 2.341 35.015 32.600 0.124 0.000 1.729 147 M HN 0.134 nan 8.290 nan 0.000 0.487 148 G N 2.209 111.017 108.800 0.013 0.000 2.511 148 G HA2 0.933 4.895 3.960 0.002 0.000 0.318 148 G HA3 0.933 4.895 3.960 0.002 0.000 0.318 148 G C -1.765 173.107 174.900 -0.047 0.000 1.210 148 G CA -0.409 44.702 45.100 0.018 0.000 0.969 148 G HN 0.953 nan 8.290 nan 0.000 0.484 149 A N -0.870 121.958 122.820 0.014 0.000 2.593 149 A HA 1.042 5.363 4.320 0.002 0.000 0.290 149 A C -0.495 177.164 177.584 0.125 0.000 1.126 149 A CA -0.062 51.929 52.037 -0.076 0.000 0.695 149 A CB 1.532 20.487 19.000 -0.075 0.000 1.290 149 A HN 2.330 nan 8.150 nan 0.000 0.414 150 A N -0.990 121.861 122.820 0.052 0.000 2.602 150 A HA 0.989 5.311 4.320 0.002 0.000 0.290 150 A C -0.214 177.356 177.584 -0.023 0.000 1.114 150 A CA -0.096 52.072 52.037 0.218 0.000 0.683 150 A CB 1.265 20.369 19.000 0.173 0.000 1.281 150 A HN 2.538 nan 8.150 nan 0.000 0.416 151 G N -1.588 107.274 108.800 0.103 0.000 2.608 151 G HA2 0.871 4.832 3.960 0.002 0.000 0.291 151 G HA3 0.871 4.832 3.960 0.002 0.000 0.291 151 G C -1.027 173.841 174.900 -0.053 0.000 1.425 151 G CA 0.276 45.292 45.100 -0.140 0.000 0.787 151 G HN 2.109 nan 8.290 nan 0.000 0.484 152 A N -0.118 122.618 122.820 -0.140 0.000 2.549 152 A HA 0.883 5.204 4.320 0.002 0.000 0.297 152 A C -0.800 176.805 177.584 0.034 0.000 1.061 152 A CA -0.574 51.444 52.037 -0.032 0.000 0.690 152 A CB 1.616 20.582 19.000 -0.057 0.000 1.287 152 A HN 0.721 nan 8.150 nan 0.000 0.402 153 M N 1.684 121.380 119.600 0.160 0.000 2.386 153 M HA 0.578 5.059 4.480 0.002 0.000 0.293 153 M C -0.344 176.086 176.300 0.216 0.000 1.120 153 M CA -0.472 54.943 55.300 0.193 0.000 0.909 153 M CB 2.776 35.458 32.600 0.137 0.000 1.661 153 M HN 0.939 nan 8.290 nan 0.000 0.452 154 R N 0.335 120.961 120.500 0.210 0.000 2.781 154 R HA 0.558 4.899 4.340 0.002 0.000 0.269 154 R C -1.193 175.168 176.300 0.102 0.000 1.025 154 R CA -1.204 54.975 56.100 0.131 0.000 0.914 154 R CB 1.753 32.101 30.300 0.080 0.000 1.236 154 R HN 0.565 nan 8.270 nan 0.000 0.465 155 K N 0.353 120.792 120.400 0.066 0.000 2.466 155 K HA 0.064 4.385 4.320 0.002 0.000 0.278 155 K C 0.570 177.220 176.600 0.085 0.000 1.048 155 K CA 1.906 58.225 56.287 0.055 0.000 1.088 155 K CB -0.043 32.470 32.500 0.022 0.000 0.884 155 K HN 0.859 nan 8.250 nan 0.000 0.478 156 G N 1.926 110.801 108.800 0.125 0.000 2.241 156 G HA2 -0.256 3.705 3.960 0.002 0.000 0.244 156 G HA3 -0.256 3.705 3.960 0.002 0.000 0.244 156 G C -0.109 175.007 174.900 0.359 0.000 0.998 156 G CA 0.071 45.334 45.100 0.272 0.000 0.621 156 G HN 1.002 nan 8.290 nan 0.000 0.519 157 A N -0.526 122.429 122.820 0.226 0.000 2.606 157 A HA 0.839 5.161 4.320 0.002 0.000 0.293 157 A C -0.604 177.095 177.584 0.192 0.000 1.082 157 A CA 0.199 52.335 52.037 0.164 0.000 0.685 157 A CB 1.351 20.427 19.000 0.125 0.000 1.284 157 A HN 1.201 nan 8.150 nan 0.000 0.408 158 K N 1.226 121.696 120.400 0.116 0.000 2.469 158 K HA 0.821 5.142 4.320 0.002 0.000 0.254 158 K C -1.597 174.994 176.600 -0.016 0.000 0.939 158 K CA -0.755 55.589 56.287 0.094 0.000 0.812 158 K CB 2.352 34.872 32.500 0.035 0.000 1.301 158 K HN 0.590 nan 8.250 nan 0.000 0.433 159 L N 2.668 123.781 121.223 -0.183 0.000 2.401 159 L HA 0.600 4.941 4.340 0.002 0.000 0.266 159 L C -2.169 174.546 176.870 -0.259 0.000 0.991 159 L CA -0.284 54.359 54.840 -0.329 0.000 0.818 159 L CB 1.836 43.388 42.059 -0.845 0.000 1.321 159 L HN 1.053 nan 8.230 nan 0.000 0.413 160 W N 6.191 127.241 121.300 -0.417 0.000 3.132 160 W HA 0.557 5.218 4.660 0.002 0.000 0.337 160 W C -1.495 174.840 176.519 -0.306 0.000 1.082 160 W CA -0.262 56.816 57.345 -0.446 0.000 1.242 160 W CB 0.775 29.993 29.460 -0.402 0.000 1.354 160 W HN 0.752 nan 8.180 nan 0.000 0.461 161 H N 3.495 122.061 119.070 -0.841 0.000 2.851 161 H HA 0.943 5.500 4.556 0.002 0.000 0.372 161 H C -1.283 173.319 175.328 -1.210 0.000 1.158 161 H CA -1.197 54.323 56.048 -0.879 0.000 1.159 161 H CB 1.161 30.693 29.762 -0.383 0.000 1.757 161 H HN 0.546 nan 8.280 nan 0.000 0.546 162 A N 1.087 123.194 122.820 -1.188 0.000 2.485 162 A HA 0.915 5.237 4.320 0.002 0.000 0.292 162 A C -1.136 175.944 177.584 -0.839 0.000 1.147 162 A CA -0.589 50.837 52.037 -1.020 0.000 0.750 162 A CB 1.364 19.683 19.000 -1.135 0.000 1.331 162 A HN 1.277 nan 8.150 nan 0.000 0.419 163 A N 0.864 123.394 122.820 -0.483 0.000 2.311 163 A HA 0.677 4.998 4.320 0.002 0.000 0.306 163 A C -0.582 176.885 177.584 -0.196 0.000 1.189 163 A CA -0.214 51.605 52.037 -0.364 0.000 0.791 163 A CB 0.513 19.430 19.000 -0.138 0.000 1.172 163 A HN 1.101 nan 8.150 nan 0.000 0.481 164 M N 4.085 123.607 119.600 -0.130 0.000 2.167 164 M HA 0.506 4.987 4.480 0.002 0.000 0.333 164 M C -1.611 174.678 176.300 -0.019 0.000 1.030 164 M CA -0.691 54.620 55.300 0.019 0.000 0.963 164 M CB 0.776 33.495 32.600 0.198 0.000 1.589 164 M HN 0.620 nan 8.290 nan 0.000 0.431 165 L N 6.007 127.238 121.223 0.015 0.000 2.385 165 L HA 0.170 4.511 4.340 0.002 0.000 0.281 165 L C 0.496 177.387 176.870 0.035 0.000 1.106 165 L CA -0.528 54.321 54.840 0.016 0.000 0.856 165 L CB 0.560 42.658 42.059 0.065 0.000 1.186 165 L HN 0.698 nan 8.230 nan 0.000 0.453 166 V N 1.843 121.745 119.914 -0.020 0.000 2.599 166 V HA -0.044 4.078 4.120 0.002 0.000 0.237 166 V C 0.644 176.800 176.094 0.103 0.000 1.081 166 V CA 0.815 63.131 62.300 0.028 0.000 1.107 166 V CB -0.211 31.600 31.823 -0.019 0.000 0.808 166 V HN 1.078 nan 8.190 nan 0.000 0.486 167 H N -1.924 117.172 119.070 0.043 0.000 3.074 167 H HA 0.453 5.010 4.556 0.002 0.000 0.227 167 H C -0.159 175.203 175.328 0.057 0.000 1.365 167 H CA -0.348 55.728 56.048 0.047 0.000 1.078 167 H CB -0.979 28.802 29.762 0.033 0.000 2.347 167 H HN 0.121 nan 8.280 nan 0.000 0.567 168 T N 0.892 115.457 114.554 0.019 0.000 2.898 168 T HA -0.023 4.328 4.350 0.002 0.000 0.301 168 T C 0.156 174.946 174.700 0.149 0.000 1.049 168 T CA -0.174 61.969 62.100 0.071 0.000 1.095 168 T CB 0.810 69.729 68.868 0.085 0.000 0.976 168 T HN 0.520 nan 8.240 nan 0.000 0.539 169 D N 2.459 122.978 120.400 0.198 0.000 2.383 169 D HA 0.063 4.704 4.640 0.002 0.000 0.245 169 D C 1.242 177.618 176.300 0.126 0.000 1.263 169 D CA -0.098 53.997 54.000 0.157 0.000 0.936 169 D CB 0.214 41.111 40.800 0.162 0.000 1.053 169 D HN 0.439 nan 8.370 nan 0.000 0.507 170 L N 2.628 123.904 121.223 0.089 0.000 2.131 170 L HA -0.155 4.186 4.340 0.002 0.000 0.210 170 L C 1.733 178.600 176.870 -0.004 0.000 1.092 170 L CA 0.718 55.592 54.840 0.056 0.000 0.759 170 L CB -0.212 41.878 42.059 0.051 0.000 0.903 170 L HN 0.271 nan 8.230 nan 0.000 0.435 171 D N -0.104 120.293 120.400 -0.005 0.000 2.144 171 D HA -0.201 4.441 4.640 0.002 0.000 0.199 171 D C 2.133 178.385 176.300 -0.079 0.000 0.984 171 D CA 1.275 55.256 54.000 -0.031 0.000 0.834 171 D CB -0.025 40.772 40.800 -0.005 0.000 0.955 171 D HN 0.199 nan 8.370 nan 0.000 0.465 172 M N 0.535 120.081 119.600 -0.090 0.000 2.086 172 M HA -0.109 4.373 4.480 0.002 0.000 0.261 172 M C 1.904 177.909 176.300 -0.492 0.000 1.067 172 M CA 0.968 56.150 55.300 -0.195 0.000 1.116 172 M CB -0.314 32.187 32.600 -0.165 0.000 1.348 172 M HN 0.108 nan 8.290 nan 0.000 0.407 173 L N -0.921 119.986 121.223 -0.527 0.000 2.042 173 L HA -0.091 4.250 4.340 0.002 0.000 0.210 173 L C 1.983 178.712 176.870 -0.236 0.000 1.076 173 L CA 2.174 56.739 54.840 -0.457 0.000 0.749 173 L CB -1.597 40.470 42.059 0.014 0.000 0.893 173 L HN 0.266 nan 8.230 nan 0.000 0.432 174 S N 0.440 116.040 115.700 -0.167 0.000 2.368 174 S HA -0.037 4.435 4.470 0.002 0.000 0.224 174 S C 2.146 176.622 174.600 -0.207 0.000 1.029 174 S CA 1.148 59.267 58.200 -0.135 0.000 0.988 174 S CB -0.732 62.414 63.200 -0.090 0.000 0.838 174 S HN 0.752 nan 8.310 nan 0.000 0.462 175 A N 0.482 123.129 122.820 -0.288 0.000 1.972 175 A HA -0.009 4.312 4.320 0.002 0.000 0.219 175 A C 2.265 179.445 177.584 -0.673 0.000 1.169 175 A CA 1.404 53.162 52.037 -0.464 0.000 0.635 175 A CB -0.672 18.012 19.000 -0.526 0.000 0.810 175 A HN 0.371 nan 8.150 nan 0.000 0.446 176 V N -0.463 119.116 119.914 -0.558 0.000 3.052 176 V HA 0.218 4.340 4.120 0.002 0.000 0.254 176 V C 0.666 176.660 176.094 -0.168 0.000 1.100 176 V CA 0.380 62.459 62.300 -0.368 0.000 1.112 176 V CB -0.218 31.556 31.823 -0.082 0.000 0.738 176 V HN 0.428 nan 8.190 nan 0.000 0.469 177 L N 1.932 123.068 121.223 -0.144 0.000 2.281 177 L HA 0.331 4.672 4.340 0.002 0.000 0.285 177 L C 0.139 176.962 176.870 -0.079 0.000 1.074 177 L CA 0.006 54.803 54.840 -0.073 0.000 0.817 177 L CB 0.918 42.954 42.059 -0.038 0.000 1.168 177 L HN 0.086 nan 8.230 nan 0.000 0.434 178 K N 3.101 123.466 120.400 -0.058 0.000 2.285 178 K HA 0.360 4.681 4.320 0.002 0.000 0.286 178 K C -0.185 176.392 176.600 -0.039 0.000 1.072 178 K CA -0.299 55.957 56.287 -0.053 0.000 0.913 178 K CB 1.661 34.136 32.500 -0.042 0.000 1.067 178 K HN 0.416 nan 8.250 nan 0.000 0.479 179 V N 2.005 121.896 119.914 -0.039 0.000 5.036 179 V HA 0.436 4.557 4.120 0.002 0.000 0.136 179 V C -1.342 174.736 176.094 -0.027 0.000 1.061 179 V CA 0.356 62.638 62.300 -0.029 0.000 1.300 179 V CB -1.240 30.568 31.823 -0.025 0.000 1.903 179 V HN 1.022 nan 8.190 nan 0.000 0.543 192 T N 2.297 116.840 114.554 -0.018 0.000 2.788 192 T HA -0.052 4.299 4.350 0.002 0.000 0.268 192 T C 1.767 176.463 174.700 -0.006 0.000 1.044 192 T CA 1.800 63.892 62.100 -0.013 0.000 1.139 192 T CB -0.317 68.535 68.868 -0.027 0.000 0.867 192 T HN 0.299 nan 8.240 nan 0.000 0.454 193 R N 1.715 122.206 120.500 -0.015 0.000 2.152 193 R HA -0.022 4.319 4.340 0.002 0.000 0.232 193 R C 1.782 178.084 176.300 0.003 0.000 1.117 193 R CA 1.380 57.475 56.100 -0.009 0.000 0.981 193 R CB -0.366 29.922 30.300 -0.019 0.000 0.870 193 R HN 0.487 nan 8.270 nan 0.000 0.451 194 E N -0.859 119.342 120.200 0.002 0.000 2.489 194 E HA 0.045 4.397 4.350 0.002 0.000 0.193 194 E C 1.191 177.803 176.600 0.020 0.000 1.057 194 E CA -0.035 56.370 56.400 0.008 0.000 0.866 194 E CB 0.329 30.031 29.700 0.003 0.000 0.916 194 E HN 0.033 nan 8.360 nan 0.000 0.500 195 R N 0.704 121.219 120.500 0.024 0.000 2.404 195 R HA 0.117 4.459 4.340 0.002 0.000 0.237 195 R C 0.459 176.791 176.300 0.053 0.000 0.907 195 R CA 0.224 56.345 56.100 0.035 0.000 1.063 195 R CB 0.765 31.081 30.300 0.026 0.000 1.134 195 R HN 0.091 nan 8.270 nan 0.000 0.529 196 V N -2.545 117.402 119.914 0.055 0.000 3.096 196 V HA 0.983 5.104 4.120 0.002 0.000 0.319 196 V C -0.398 175.752 176.094 0.094 0.000 1.103 196 V CA -1.025 61.320 62.300 0.076 0.000 1.016 196 V CB 1.931 33.795 31.823 0.069 0.000 1.090 196 V HN 0.060 nan 8.190 nan 0.000 0.449 197 A N 1.568 124.467 122.820 0.130 0.000 2.608 197 A HA 0.673 4.994 4.320 0.002 0.000 0.292 197 A C -1.026 176.673 177.584 0.192 0.000 1.066 197 A CA -0.835 51.301 52.037 0.164 0.000 0.676 197 A CB 1.052 20.214 19.000 0.270 0.000 1.277 197 A HN 0.963 nan 8.150 nan 0.000 0.413 198 N N -0.253 118.556 118.700 0.180 0.000 2.487 198 N HA 0.415 5.156 4.740 0.002 0.000 0.292 198 N C 1.057 176.739 175.510 0.287 0.000 1.108 198 N CA -0.744 52.414 53.050 0.180 0.000 0.956 198 N CB 1.783 40.352 38.487 0.136 0.000 1.176 198 N HN 0.310 nan 8.380 nan 0.000 0.484 199 V N 0.767 120.818 119.914 0.229 0.000 2.469 199 V HA -0.235 3.886 4.120 0.002 0.000 0.251 199 V C 2.178 178.444 176.094 0.288 0.000 1.064 199 V CA 2.056 64.504 62.300 0.246 0.000 1.066 199 V CB -0.828 31.073 31.823 0.130 0.000 0.667 199 V HN 0.910 nan 8.190 nan 0.000 0.461 200 T N -3.382 111.294 114.554 0.203 0.000 3.118 200 T HA -0.103 4.248 4.350 0.002 0.000 0.260 200 T C 1.329 176.089 174.700 0.100 0.000 1.139 200 T CA 0.875 63.064 62.100 0.148 0.000 1.085 200 T CB -0.298 68.645 68.868 0.124 0.000 0.934 200 T HN 0.378 nan 8.240 nan 0.000 0.518 201 D N 0.311 120.758 120.400 0.078 0.000 2.312 201 D HA 0.107 4.749 4.640 0.002 0.000 0.211 201 D C 1.018 177.153 176.300 -0.274 0.000 0.964 201 D CA 0.669 54.585 54.000 -0.139 0.000 0.877 201 D CB -0.074 40.558 40.800 -0.280 0.000 0.924 201 D HN 0.487 nan 8.370 nan 0.000 0.515 202 F N -0.054 119.914 119.950 0.030 0.000 2.390 202 F HA 0.061 4.589 4.527 0.001 0.000 0.281 202 F C 1.045 176.858 175.800 0.022 0.000 1.016 202 F CA -0.054 57.962 58.000 0.025 0.000 1.286 202 F CB 0.126 39.143 39.000 0.028 0.000 1.134 202 F HN -0.281 nan 8.300 nan 0.000 0.597 203 V N -1.579 118.479 119.914 0.240 0.000 2.656 203 V HA 0.453 4.575 4.120 0.002 0.000 0.307 203 V C -1.295 174.854 176.094 0.091 0.000 1.051 203 V CA -1.054 61.324 62.300 0.131 0.000 0.893 203 V CB 1.730 33.617 31.823 0.108 0.000 0.999 203 V HN 0.084 nan 8.190 nan 0.000 0.426 204 D N 3.465 123.899 120.400 0.057 0.000 2.470 204 D HA 0.436 5.077 4.640 0.002 0.000 0.226 204 D C -0.053 176.265 176.300 0.030 0.000 1.196 204 D CA 0.185 54.207 54.000 0.037 0.000 0.979 204 D CB 0.379 41.191 40.800 0.019 0.000 1.059 204 D HN 0.920 nan 8.370 nan 0.000 0.515 205 V N 0.665 120.602 119.914 0.040 0.000 3.001 205 V HA 0.786 4.908 4.120 0.002 0.000 0.314 205 V C 0.152 176.266 176.094 0.033 0.000 1.099 205 V CA -0.904 61.413 62.300 0.028 0.000 0.989 205 V CB 1.487 33.327 31.823 0.029 0.000 1.040 205 V HN 0.390 nan 8.190 nan 0.000 0.434 206 S N 2.511 118.221 115.700 0.016 0.000 2.713 206 S HA 0.530 5.002 4.470 0.002 0.000 0.283 206 S C 1.036 175.651 174.600 0.026 0.000 1.161 206 S CA -0.803 57.412 58.200 0.025 0.000 0.999 206 S CB 1.268 64.466 63.200 -0.003 0.000 1.039 206 S HN 0.708 nan 8.310 nan 0.000 0.548 207 I N 1.260 121.861 120.570 0.052 0.000 2.151 207 I HA -0.191 3.981 4.170 0.002 0.000 0.243 207 I C 1.882 177.953 176.117 -0.078 0.000 1.080 207 I CA 1.668 62.968 61.300 0.000 0.000 1.339 207 I CB -1.296 36.710 38.000 0.010 0.000 1.039 207 I HN 0.716 nan 8.210 nan 0.000 0.409 208 D N 0.515 120.870 120.400 -0.075 0.000 2.117 208 D HA -0.187 4.454 4.640 0.002 0.000 0.197 208 D C 2.076 178.299 176.300 -0.128 0.000 0.987 208 D CA 1.109 55.036 54.000 -0.121 0.000 0.829 208 D CB -0.134 40.613 40.800 -0.088 0.000 0.961 208 D HN 0.468 nan 8.370 nan 0.000 0.460 209 E N 0.261 120.413 120.200 -0.079 0.000 2.077 209 E HA -0.120 4.231 4.350 0.002 0.000 0.193 209 E C 2.320 178.869 176.600 -0.085 0.000 0.989 209 E CA 0.628 56.988 56.400 -0.068 0.000 0.800 209 E CB 0.159 29.839 29.700 -0.033 0.000 0.746 209 E HN 0.085 nan 8.360 nan 0.000 0.452 210 V N 1.151 121.016 119.914 -0.082 0.000 2.307 210 V HA -0.255 3.867 4.120 0.002 0.000 0.245 210 V C 2.445 178.427 176.094 -0.187 0.000 1.045 210 V CA 1.998 64.245 62.300 -0.088 0.000 1.024 210 V CB -0.525 31.270 31.823 -0.046 0.000 0.651 210 V HN 0.218 nan 8.190 nan 0.000 0.449 211 R N 0.676 120.995 120.500 -0.302 0.000 2.083 211 R HA -0.195 4.146 4.340 0.002 0.000 0.237 211 R C 2.105 178.075 176.300 -0.550 0.000 1.137 211 R CA 2.144 57.856 56.100 -0.648 0.000 0.951 211 R CB -0.336 29.491 30.300 -0.789 0.000 0.851 211 R HN 0.514 nan 8.270 nan 0.000 0.434 212 N N 0.510 119.016 118.700 -0.323 0.000 2.309 212 N HA -0.113 4.628 4.740 0.002 0.000 0.182 212 N C 1.471 176.910 175.510 -0.118 0.000 1.018 212 N CA 1.360 54.288 53.050 -0.203 0.000 0.876 212 N CB -0.256 38.151 38.487 -0.132 0.000 0.972 212 N HN 0.377 nan 8.380 nan 0.000 0.434 213 A N 0.922 123.680 122.820 -0.103 0.000 1.897 213 A HA 0.022 4.343 4.320 0.002 0.000 0.215 213 A C 2.320 179.905 177.584 0.000 0.000 1.181 213 A CA 0.699 52.712 52.037 -0.041 0.000 0.620 213 A CB -0.611 18.370 19.000 -0.032 0.000 0.821 213 A HN 0.180 nan 8.150 nan 0.000 0.443 214 L N -0.433 120.774 121.223 -0.027 0.000 2.083 214 L HA -0.162 4.180 4.340 0.002 0.000 0.209 214 L C 2.431 179.421 176.870 0.200 0.000 1.083 214 L CA 1.082 55.978 54.840 0.092 0.000 0.752 214 L CB -0.518 41.488 42.059 -0.088 0.000 0.899 214 L HN 0.368 nan 8.230 nan 0.000 0.433 215 I N -0.532 120.081 120.570 0.072 0.000 2.163 215 I HA -0.325 3.846 4.170 0.002 0.000 0.243 215 I C 2.813 179.044 176.117 0.190 0.000 1.085 215 I CA 1.393 62.770 61.300 0.127 0.000 1.347 215 I CB -0.327 37.687 38.000 0.024 0.000 1.044 215 I HN 0.215 nan 8.210 nan 0.000 0.408 216 R N 0.533 121.101 120.500 0.113 0.000 2.062 216 R HA -0.106 4.236 4.340 0.002 0.000 0.231 216 R C 2.464 178.830 176.300 0.110 0.000 1.136 216 R CA 1.517 57.676 56.100 0.099 0.000 0.948 216 R CB -0.857 29.471 30.300 0.046 0.000 0.845 216 R HN 0.459 nan 8.270 nan 0.000 0.430 217 G N 0.715 109.581 108.800 0.110 0.000 2.491 217 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 217 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 217 G C 1.165 176.078 174.900 0.023 0.000 1.180 217 G CA 0.813 45.941 45.100 0.047 0.000 0.774 217 G HN 0.170 nan 8.290 nan 0.000 0.562 218 F N 1.544 121.520 119.950 0.044 0.000 2.186 218 F HA -0.021 4.507 4.527 0.002 0.000 0.299 218 F C 3.135 179.040 175.800 0.175 0.000 1.090 218 F CA 1.427 59.487 58.000 0.101 0.000 1.307 218 F CB -0.308 38.765 39.000 0.122 0.000 1.019 218 F HN 0.087 nan 8.300 nan 0.000 0.489 219 S N -0.334 115.595 115.700 0.382 0.000 2.356 219 S HA -0.182 4.290 4.470 0.002 0.000 0.223 219 S C 1.903 176.519 174.600 0.027 0.000 1.032 219 S CA 1.475 59.814 58.200 0.232 0.000 1.005 219 S CB -0.332 63.005 63.200 0.228 0.000 0.867 219 S HN 0.447 nan 8.310 nan 0.000 0.449 220 E N 0.472 120.664 120.200 -0.013 0.000 2.072 220 E HA -0.077 4.274 4.350 0.002 0.000 0.191 220 E C 2.169 178.559 176.600 -0.351 0.000 0.985 220 E CA 1.403 57.731 56.400 -0.121 0.000 0.801 220 E CB -0.288 29.372 29.700 -0.066 0.000 0.750 220 E HN 0.352 nan 8.360 nan 0.000 0.452 221 T N 1.408 115.790 114.554 -0.287 0.000 2.737 221 T HA -0.045 4.306 4.350 0.002 0.000 0.265 221 T C 1.805 176.249 174.700 -0.426 0.000 1.038 221 T CA 0.824 62.707 62.100 -0.361 0.000 1.144 221 T CB -0.043 68.633 68.868 -0.320 0.000 0.866 221 T HN 0.066 nan 8.240 nan 0.000 0.434 222 L N -0.426 120.642 121.223 -0.259 0.000 2.558 222 L HA 0.229 4.570 4.340 0.002 0.000 0.225 222 L C 0.132 176.961 176.870 -0.069 0.000 1.128 222 L CA 0.237 55.004 54.840 -0.122 0.000 0.868 222 L CB -0.564 41.516 42.059 0.034 0.000 1.006 222 L HN 0.446 nan 8.230 nan 0.000 0.454 223 H N -0.531 118.521 119.070 -0.031 0.000 2.756 223 H HA -0.115 4.443 4.556 0.002 0.000 0.315 223 H C -0.381 174.886 175.328 -0.102 0.000 1.210 223 H CA 0.132 56.149 56.048 -0.050 0.000 1.150 223 H CB -1.676 28.059 29.762 -0.044 0.000 1.463 223 H HN 0.257 nan 8.280 nan 0.000 0.427 224 I N 0.638 121.145 120.570 -0.105 0.000 2.466 224 I HA 0.121 4.292 4.170 0.002 0.000 0.289 224 I C 0.023 175.922 176.117 -0.364 0.000 1.026 224 I CA -0.691 60.409 61.300 -0.335 0.000 1.078 224 I CB 1.700 39.264 38.000 -0.728 0.000 1.249 224 I HN 0.137 nan 8.210 nan 0.000 0.429 225 D N 6.678 126.925 120.400 -0.255 0.000 2.494 225 D HA 0.200 4.841 4.640 0.002 0.000 0.217 225 D C -0.733 175.502 176.300 -0.108 0.000 1.153 225 D CA -0.213 53.717 54.000 -0.116 0.000 0.954 225 D CB 0.074 40.847 40.800 -0.045 0.000 1.034 225 D HN 0.058 nan 8.370 nan 0.000 0.518 226 F N 3.087 123.076 119.950 0.064 0.000 2.487 226 F HA 0.230 4.759 4.527 0.002 0.000 0.364 226 F C 1.162 176.994 175.800 0.054 0.000 1.126 226 F CA -0.109 57.931 58.000 0.067 0.000 1.135 226 F CB 0.343 39.395 39.000 0.087 0.000 1.127 226 F HN 0.041 nan 8.300 nan 0.000 0.559 227 R N 2.394 123.021 120.500 0.211 0.000 2.294 227 R HA 0.214 4.555 4.340 0.002 0.000 0.319 227 R C -0.097 176.278 176.300 0.124 0.000 0.984 227 R CA -0.983 55.196 56.100 0.131 0.000 0.861 227 R CB 1.234 31.581 30.300 0.078 0.000 1.104 227 R HN 0.575 nan 8.270 nan 0.000 0.451 228 E N 2.292 122.548 120.200 0.093 0.000 2.765 228 E HA -0.178 4.174 4.350 0.002 0.000 0.256 228 E C -0.690 175.945 176.600 0.057 0.000 0.935 228 E CA 0.799 57.240 56.400 0.069 0.000 0.954 228 E CB 0.428 30.153 29.700 0.041 0.000 0.908 228 E HN 0.404 nan 8.360 nan 0.000 0.500 229 D N 1.701 122.133 120.400 0.053 0.000 2.744 229 D HA 0.405 5.046 4.640 0.002 0.000 0.304 229 D C -1.326 174.985 176.300 0.017 0.000 1.179 229 D CA -0.250 53.772 54.000 0.038 0.000 1.024 229 D CB 1.697 42.529 40.800 0.054 0.000 1.453 229 D HN 0.448 nan 8.370 nan 0.000 0.529 230 T N -1.465 113.093 114.554 0.007 0.000 2.924 230 T HA 0.536 4.887 4.350 0.002 0.000 0.291 230 T C 0.306 174.995 174.700 -0.018 0.000 1.045 230 T CA -0.833 61.258 62.100 -0.015 0.000 1.015 230 T CB 0.792 69.650 68.868 -0.017 0.000 1.103 230 T HN 0.446 nan 8.240 nan 0.000 0.496 231 I N 2.749 123.291 120.570 -0.047 0.000 2.754 231 I HA 0.268 4.440 4.170 0.002 0.000 0.285 231 I C 1.062 177.172 176.117 -0.012 0.000 1.166 231 I CA -0.215 61.061 61.300 -0.039 0.000 1.417 231 I CB 1.037 38.979 38.000 -0.097 0.000 1.382 231 I HN 1.075 nan 8.210 nan 0.000 0.588 232 T N 2.393 116.950 114.554 0.006 0.000 2.816 232 T HA 0.229 4.580 4.350 0.002 0.000 0.282 232 T C 0.867 175.577 174.700 0.017 0.000 0.993 232 T CA -0.473 61.632 62.100 0.009 0.000 0.994 232 T CB 1.181 70.054 68.868 0.007 0.000 1.025 232 T HN 0.704 nan 8.240 nan 0.000 0.529 233 E N 0.078 120.286 120.200 0.014 0.000 2.106 233 E HA -0.128 4.224 4.350 0.002 0.000 0.192 233 E C 2.101 178.714 176.600 0.022 0.000 0.984 233 E CA 0.845 57.257 56.400 0.019 0.000 0.806 233 E CB -0.069 29.638 29.700 0.012 0.000 0.750 233 E HN 0.722 nan 8.360 nan 0.000 0.458 234 K N 1.434 121.843 120.400 0.014 0.000 2.002 234 K HA -0.218 4.103 4.320 0.002 0.000 0.209 234 K C 1.896 178.510 176.600 0.023 0.000 1.048 234 K CA 1.669 57.963 56.287 0.012 0.000 0.930 234 K CB 0.080 32.581 32.500 0.002 0.000 0.714 234 K HN 0.061 nan 8.250 nan 0.000 0.438 235 E N 0.176 120.396 120.200 0.034 0.000 2.072 235 E HA -0.229 4.122 4.350 0.002 0.000 0.191 235 E C 1.945 178.597 176.600 0.086 0.000 0.985 235 E CA 1.360 57.793 56.400 0.055 0.000 0.801 235 E CB -0.046 29.691 29.700 0.062 0.000 0.750 235 E HN 0.367 nan 8.360 nan 0.000 0.452 236 E N 0.960 121.215 120.200 0.093 0.000 2.204 236 E HA -0.148 4.204 4.350 0.002 0.000 0.195 236 E C 1.743 178.389 176.600 0.078 0.000 0.990 236 E CA 1.534 58.017 56.400 0.138 0.000 0.821 236 E CB -0.028 29.736 29.700 0.107 0.000 0.750 236 E HN 0.009 nan 8.360 nan 0.000 0.477 237 S N -0.214 115.513 115.700 0.044 0.000 2.377 237 S HA -0.018 4.454 4.470 0.002 0.000 0.223 237 S C 1.591 176.199 174.600 0.012 0.000 1.030 237 S CA 0.703 58.916 58.200 0.022 0.000 0.970 237 S CB -0.339 62.870 63.200 0.015 0.000 0.830 237 S HN 0.322 nan 8.310 nan 0.000 0.473 238 L N 2.253 123.485 121.223 0.013 0.000 2.083 238 L HA 0.042 4.383 4.340 0.002 0.000 0.209 238 L C 2.269 179.135 176.870 -0.006 0.000 1.083 238 L CA 1.705 56.546 54.840 0.001 0.000 0.752 238 L CB -1.060 40.999 42.059 -0.000 0.000 0.899 238 L HN 0.246 nan 8.230 nan 0.000 0.433 239 A N -0.705 122.110 122.820 -0.009 0.000 1.898 239 A HA -0.161 4.160 4.320 0.002 0.000 0.216 239 A C 2.290 179.815 177.584 -0.098 0.000 1.181 239 A CA 1.260 53.242 52.037 -0.091 0.000 0.620 239 A CB -0.464 18.432 19.000 -0.173 0.000 0.819 239 A HN 0.382 nan 8.150 nan 0.000 0.442 240 R N -0.214 120.248 120.500 -0.064 0.000 2.096 240 R HA -0.130 4.211 4.340 0.002 0.000 0.235 240 R C 2.021 178.360 176.300 0.064 0.000 1.127 240 R CA 1.643 57.739 56.100 -0.006 0.000 0.968 240 R CB -0.735 29.564 30.300 -0.002 0.000 0.861 240 R HN 0.859 nan 8.270 nan 0.000 0.440 241 E N 0.503 120.718 120.200 0.025 0.000 2.076 241 E HA -0.054 4.298 4.350 0.002 0.000 0.190 241 E C 2.008 178.611 176.600 0.004 0.000 0.979 241 E CA 0.469 56.876 56.400 0.012 0.000 0.807 241 E CB 0.031 29.727 29.700 -0.008 0.000 0.761 241 E HN 0.195 nan 8.360 nan 0.000 0.454 242 L N 0.315 121.549 121.223 0.018 0.000 2.131 242 L HA -0.129 4.213 4.340 0.002 0.000 0.210 242 L C 2.354 179.288 176.870 0.106 0.000 1.092 242 L CA 0.805 55.663 54.840 0.031 0.000 0.759 242 L CB -0.419 41.694 42.059 0.091 0.000 0.903 242 L HN 0.251 nan 8.230 nan 0.000 0.435 243 F N 1.432 121.371 119.950 -0.019 0.000 2.060 243 F HA -0.212 4.316 4.527 0.002 0.000 0.295 243 F C 2.214 177.998 175.800 -0.027 0.000 1.120 243 F CA 1.783 59.777 58.000 -0.010 0.000 1.205 243 F CB -0.319 38.621 39.000 -0.100 0.000 0.986 243 F HN 0.062 nan 8.300 nan 0.000 0.470 244 D N 0.414 120.748 120.400 -0.110 0.000 2.123 244 D HA -0.173 4.469 4.640 0.002 0.000 0.196 244 D C 2.035 178.207 176.300 -0.213 0.000 0.992 244 D CA 1.592 55.469 54.000 -0.204 0.000 0.833 244 D CB -0.328 40.459 40.800 -0.021 0.000 0.954 244 D HN 0.391 nan 8.370 nan 0.000 0.455 245 K N -0.425 119.880 120.400 -0.158 0.000 2.400 245 K HA 0.071 4.393 4.320 0.002 0.000 0.194 245 K C 1.699 178.168 176.600 -0.218 0.000 1.033 245 K CA 0.373 56.567 56.287 -0.155 0.000 1.021 245 K CB 0.912 33.344 32.500 -0.115 0.000 0.808 245 K HN 0.002 nan 8.250 nan 0.000 0.505 246 K N -0.859 119.356 120.400 -0.308 0.000 2.797 246 K HA 0.074 4.395 4.320 0.002 0.000 0.234 246 K C 1.148 177.434 176.600 -0.524 0.000 1.805 246 K CA -0.182 55.812 56.287 -0.489 0.000 1.052 246 K CB -0.151 31.850 32.500 -0.832 0.000 2.129 246 K HN -0.153 nan 8.250 nan 0.000 0.412 247 Y N 2.110 122.119 120.300 -0.485 0.000 2.446 247 Y HA -0.204 4.348 4.550 0.002 0.000 0.287 247 Y C 2.233 178.024 175.900 -0.181 0.000 1.159 247 Y CA 1.688 59.644 58.100 -0.239 0.000 1.297 247 Y CB -0.018 38.419 38.460 -0.039 0.000 0.974 247 Y HN 0.263 nan 8.280 nan 0.000 0.557 248 S N -1.427 114.034 115.700 -0.399 0.000 2.548 248 S HA 0.019 4.491 4.470 0.002 0.000 0.215 248 S C 0.908 175.379 174.600 -0.215 0.000 0.976 248 S CA 0.067 57.946 58.200 -0.534 0.000 0.908 248 S CB -0.790 61.728 63.200 -1.136 0.000 0.781 248 S HN 0.310 nan 8.310 nan 0.000 0.519 249 T N -0.339 114.141 114.554 -0.124 0.000 2.922 249 T HA 0.438 4.790 4.350 0.002 0.000 0.285 249 T C 0.641 175.366 174.700 0.042 0.000 1.005 249 T CA -0.695 61.382 62.100 -0.039 0.000 1.061 249 T CB 1.394 70.243 68.868 -0.031 0.000 1.007 249 T HN 0.231 nan 8.240 nan 0.000 0.502 250 E N 0.707 120.920 120.200 0.021 0.000 2.107 250 E HA -0.135 4.217 4.350 0.002 0.000 0.191 250 E C 2.224 178.836 176.600 0.020 0.000 0.982 250 E CA 0.991 57.404 56.400 0.023 0.000 0.809 250 E CB 0.051 29.754 29.700 0.005 0.000 0.756 250 E HN 0.887 nan 8.360 nan 0.000 0.459 251 E N 1.484 121.698 120.200 0.024 0.000 2.118 251 E HA -0.233 4.118 4.350 0.002 0.000 0.195 251 E C 1.914 178.522 176.600 0.014 0.000 0.992 251 E CA 0.946 57.352 56.400 0.010 0.000 0.804 251 E CB -0.691 29.021 29.700 0.019 0.000 0.741 251 E HN 0.489 nan 8.360 nan 0.000 0.458 252 W N 2.559 123.798 121.300 -0.102 0.000 2.407 252 W HA -0.021 4.640 4.660 0.002 0.000 0.305 252 W C 1.382 177.841 176.519 -0.101 0.000 1.196 252 W CA 1.296 58.565 57.345 -0.128 0.000 1.311 252 W CB -0.290 29.060 29.460 -0.183 0.000 1.135 252 W HN 0.026 nan 8.180 nan 0.000 0.514 253 N N 0.363 119.048 118.700 -0.023 0.000 2.459 253 N HA -0.124 4.617 4.740 0.002 0.000 0.181 253 N C 1.556 176.981 175.510 -0.141 0.000 1.046 253 N CA 1.122 54.125 53.050 -0.079 0.000 0.904 253 N CB -0.228 38.314 38.487 0.091 0.000 0.964 253 N HN 0.197 nan 8.380 nan 0.000 0.444 254 M N -0.877 118.644 119.600 -0.133 0.000 2.476 254 M HA 0.120 4.601 4.480 0.002 0.000 0.262 254 M C 1.152 177.338 176.300 -0.190 0.000 1.111 254 M CA 0.509 55.736 55.300 -0.121 0.000 1.127 254 M CB -0.380 32.173 32.600 -0.078 0.000 1.376 254 M HN 0.243 nan 8.290 nan 0.000 0.465 255 G N 0.498 109.121 108.800 -0.295 0.000 2.154 255 G HA2 -0.197 3.764 3.960 0.002 0.000 0.186 255 G HA3 -0.197 3.764 3.960 0.002 0.000 0.186 255 G C 0.728 175.439 174.900 -0.315 0.000 1.000 255 G CA 0.355 45.222 45.100 -0.388 0.000 0.664 255 G HN 0.456 nan 8.290 nan 0.000 0.513 256 L N -0.649 120.445 121.223 -0.215 0.000 2.249 256 L HA 0.540 4.881 4.340 0.002 0.000 0.207 256 L C 1.693 178.496 176.870 -0.113 0.000 1.090 256 L CA 0.371 55.128 54.840 -0.138 0.000 0.802 256 L CB -0.111 41.901 42.059 -0.078 0.000 0.947 256 L HN 0.381 nan 8.230 nan 0.000 0.453 257 L N 0.000 121.174 121.223 -0.082 0.000 2.949 257 L HA 0.000 4.341 4.340 0.002 0.000 0.249 257 L CA 0.000 54.869 54.840 0.048 0.000 0.813 257 L CB 0.000 42.209 42.059 0.250 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502