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 1aip_1_E DATA FIRST_RESID 9 DATA SEQUENCE KPHVNVGTIG HVDHGKTTLT AALTYVTAAE NPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXAHV EYETAKRHYS HVDCPGHADY IKNMITGAAQ MDGAILVVSA DATA SEQUENCE ADGPMPQTRE HILLARQVGV PYIVVFMNKV DMVDDPELLD LVEMEVRDLL DATA SEQUENCE NQYEFPGDEV PVIRGSALLA LEQMHRNPKT RRGENEWVDK IWELLDAIDE DATA SEQUENCE YIPTPVRDVD KPFLMPVEDV FTITGRGTVA TGRIERGKVK VGDEVEIVGL DATA SEQUENCE APETRRTVVT GVEMHRKTLQ EGIAGDNVGV LLRGVSREEV ERGQVLAKPG DATA SEQUENCE SITPHTKFEA SVYVLKKEEG GRHTGFFSGY RPQFYFRTTD VTGVVQLPPG DATA SEQUENCE VEMVMPGDNV TFTVELIKPV ALEEGLRFAI REGGRTVGAG VVTKILE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.601 176.600 0.002 0.000 0.988 9 K CA 0.000 56.292 56.287 0.009 0.000 0.838 9 K CB 0.000 32.514 32.500 0.024 0.000 1.064 10 P HA -0.096 nan 4.420 nan 0.000 0.267 10 P C -1.171 176.111 177.300 -0.029 0.000 1.175 10 P CA 0.240 63.332 63.100 -0.013 0.000 0.763 10 P CB 0.235 31.918 31.700 -0.029 0.000 0.795 11 H N 1.301 120.315 119.070 -0.094 0.000 2.538 11 H HA 0.586 5.142 4.556 -0.001 0.000 0.353 11 H C -1.370 173.903 175.328 -0.092 0.000 1.109 11 H CA -0.606 55.382 56.048 -0.100 0.000 1.192 11 H CB 1.409 31.119 29.762 -0.086 0.000 1.555 11 H HN 0.077 nan 8.280 nan 0.000 0.518 12 V N 4.305 124.033 119.914 -0.310 0.000 2.925 12 V HA 0.231 4.350 4.120 -0.001 0.000 0.311 12 V C -0.690 175.427 176.094 0.038 0.000 1.104 12 V CA -0.982 61.301 62.300 -0.028 0.000 0.954 12 V CB 2.372 34.196 31.823 0.000 0.000 1.022 12 V HN 0.785 nan 8.190 nan 0.000 0.427 13 N N 1.450 120.231 118.700 0.134 0.000 2.408 13 N HA 0.704 5.444 4.740 -0.001 0.000 0.280 13 N C -0.876 174.678 175.510 0.073 0.000 1.002 13 N CA -0.453 52.663 53.050 0.110 0.000 0.907 13 N CB 2.103 40.649 38.487 0.099 0.000 1.161 13 N HN 0.642 nan 8.380 nan 0.000 0.488 14 V N -1.053 118.866 119.914 0.008 0.000 2.962 14 V HA 1.014 5.133 4.120 -0.001 0.000 0.313 14 V C 0.192 176.098 176.094 -0.313 0.000 1.099 14 V CA -0.791 61.457 62.300 -0.087 0.000 0.971 14 V CB 1.555 33.346 31.823 -0.053 0.000 1.028 14 V HN 0.594 nan 8.190 nan 0.000 0.430 15 G N 1.036 109.648 108.800 -0.312 0.000 2.658 15 G HA2 0.769 4.728 3.960 -0.001 0.000 0.292 15 G HA3 0.769 4.728 3.960 -0.001 0.000 0.292 15 G C -0.588 174.116 174.900 -0.328 0.000 1.320 15 G CA -0.239 44.626 45.100 -0.393 0.000 0.933 15 G HN 1.318 nan 8.290 nan 0.000 0.476 16 T N -0.528 113.881 114.554 -0.241 0.000 2.792 16 T HA 0.648 4.998 4.350 -0.001 0.000 0.280 16 T C -0.136 174.466 174.700 -0.163 0.000 0.990 16 T CA -0.681 61.346 62.100 -0.122 0.000 0.960 16 T CB 1.523 70.406 68.868 0.027 0.000 0.939 16 T HN 0.948 nan 8.240 nan 0.000 0.439 17 I N -0.780 119.668 120.570 -0.205 0.000 2.608 17 I HA 0.980 5.149 4.170 -0.001 0.000 0.295 17 I C -0.042 175.850 176.117 -0.376 0.000 1.049 17 I CA -0.786 60.320 61.300 -0.323 0.000 1.063 17 I CB 1.215 38.998 38.000 -0.361 0.000 1.248 17 I HN 1.176 nan 8.210 nan 0.000 0.424 18 G N 3.373 111.804 108.800 -0.615 0.000 2.361 18 G HA2 0.053 4.012 3.960 -0.001 0.000 0.305 18 G HA3 0.053 4.012 3.960 -0.001 0.000 0.305 18 G C -1.562 173.232 174.900 -0.178 0.000 1.367 18 G CA -0.941 43.910 45.100 -0.415 0.000 0.951 18 G HN 1.116 nan 8.290 nan 0.000 0.615 19 H N 0.471 119.497 119.070 -0.072 0.000 2.964 19 H HA 0.212 4.767 4.556 -0.001 0.000 0.328 19 H C 1.969 177.229 175.328 -0.112 0.000 1.030 19 H CA 0.972 56.931 56.048 -0.149 0.000 1.445 19 H CB 1.385 30.836 29.762 -0.518 0.000 1.449 19 H HN 0.367 nan 8.280 nan 0.000 0.581 20 V N 3.690 123.600 119.914 -0.006 0.000 2.490 20 V HA -0.200 3.919 4.120 -0.001 0.000 0.250 20 V C 1.484 177.690 176.094 0.186 0.000 1.061 20 V CA 1.750 64.090 62.300 0.066 0.000 1.064 20 V CB -0.211 31.601 31.823 -0.020 0.000 0.670 20 V HN 0.660 nan 8.190 nan 0.000 0.461 21 D N -0.937 119.695 120.400 0.386 0.000 2.352 21 D HA -0.020 4.619 4.640 -0.001 0.000 0.232 21 D C 1.608 178.064 176.300 0.260 0.000 1.055 21 D CA 0.687 54.827 54.000 0.233 0.000 0.891 21 D CB -0.291 40.610 40.800 0.167 0.000 0.897 21 D HN 0.635 nan 8.370 nan 0.000 0.529 22 H N -1.065 118.058 119.070 0.087 0.000 2.622 22 H HA 0.222 4.777 4.556 -0.001 0.000 0.269 22 H C 1.184 176.528 175.328 0.027 0.000 0.977 22 H CA 0.168 56.233 56.048 0.029 0.000 1.179 22 H CB 1.057 30.849 29.762 0.050 0.000 1.458 22 H HN 0.181 nan 8.280 nan 0.000 0.531 23 G N 2.251 111.134 108.800 0.138 0.000 2.131 23 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.223 23 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.223 23 G C 1.330 176.238 174.900 0.012 0.000 0.990 23 G CA 0.471 45.601 45.100 0.049 0.000 0.671 23 G HN 0.510 nan 8.290 nan 0.000 0.521 24 K N -0.517 119.901 120.400 0.029 0.000 2.103 24 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 24 K C 2.018 178.588 176.600 -0.050 0.000 1.048 24 K CA 1.984 58.263 56.287 -0.013 0.000 0.930 24 K CB -0.708 31.785 32.500 -0.013 0.000 0.716 24 K HN 0.270 nan 8.250 nan 0.000 0.444 25 T N 1.327 115.857 114.554 -0.042 0.000 2.708 25 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 25 T C 1.941 176.574 174.700 -0.112 0.000 1.037 25 T CA 2.060 64.123 62.100 -0.061 0.000 1.146 25 T CB -0.514 68.328 68.868 -0.042 0.000 0.865 25 T HN 0.408 nan 8.240 nan 0.000 0.435 26 T N 2.649 117.139 114.554 -0.108 0.000 2.674 26 T HA -0.066 4.283 4.350 -0.001 0.000 0.265 26 T C 1.933 176.498 174.700 -0.225 0.000 1.039 26 T CA 1.088 63.096 62.100 -0.153 0.000 1.150 26 T CB -0.598 68.199 68.868 -0.119 0.000 0.864 26 T HN 0.138 nan 8.240 nan 0.000 0.427 27 L N 1.229 122.316 121.223 -0.226 0.000 2.013 27 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 27 L C 2.458 179.092 176.870 -0.393 0.000 1.073 27 L CA 1.987 56.618 54.840 -0.348 0.000 0.753 27 L CB -1.404 40.428 42.059 -0.378 0.000 0.890 27 L HN 0.201 nan 8.230 nan 0.000 0.432 28 T N 0.038 114.393 114.554 -0.332 0.000 2.635 28 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 28 T C 1.901 176.348 174.700 -0.422 0.000 1.040 28 T CA 1.812 63.650 62.100 -0.437 0.000 1.156 28 T CB -0.706 67.968 68.868 -0.324 0.000 0.863 28 T HN 0.600 nan 8.240 nan 0.000 0.430 29 A N 1.412 124.023 122.820 -0.347 0.000 1.908 29 A HA 0.051 4.370 4.320 -0.001 0.000 0.218 29 A C 2.665 179.963 177.584 -0.477 0.000 1.181 29 A CA 2.116 53.914 52.037 -0.399 0.000 0.627 29 A CB -1.211 17.553 19.000 -0.393 0.000 0.818 29 A HN 0.541 nan 8.150 nan 0.000 0.445 30 A N -0.377 122.177 122.820 -0.442 0.000 1.908 30 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 30 A C 2.164 179.487 177.584 -0.435 0.000 1.181 30 A CA 1.629 53.418 52.037 -0.414 0.000 0.627 30 A CB -0.642 18.131 19.000 -0.379 0.000 0.818 30 A HN 0.487 nan 8.150 nan 0.000 0.445 31 L N -0.425 120.467 121.223 -0.552 0.000 2.046 31 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 31 L C 2.837 179.318 176.870 -0.648 0.000 1.077 31 L CA 1.824 56.222 54.840 -0.737 0.000 0.747 31 L CB -0.885 40.546 42.059 -1.047 0.000 0.896 31 L HN 0.436 nan 8.230 nan 0.000 0.432 32 T N -1.955 112.344 114.554 -0.425 0.000 2.701 32 T HA -0.189 4.161 4.350 -0.001 0.000 0.263 32 T C 1.778 176.510 174.700 0.054 0.000 1.040 32 T CA 1.191 63.221 62.100 -0.117 0.000 1.147 32 T CB -0.473 68.421 68.868 0.043 0.000 0.865 32 T HN 0.098 nan 8.240 nan 0.000 0.426 33 Y N 1.175 121.361 120.300 -0.190 0.000 2.274 33 Y HA 0.015 4.564 4.550 -0.001 0.000 0.290 33 Y C 2.622 178.436 175.900 -0.144 0.000 1.145 33 Y CA -0.697 57.325 58.100 -0.131 0.000 1.203 33 Y CB -1.105 37.273 38.460 -0.138 0.000 0.984 33 Y HN 0.040 nan 8.280 nan 0.000 0.533 34 V N -1.385 118.474 119.914 -0.093 0.000 2.548 34 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 34 V C 2.358 178.319 176.094 -0.221 0.000 1.055 34 V CA 2.268 64.440 62.300 -0.213 0.000 1.065 34 V CB -0.634 30.902 31.823 -0.479 0.000 0.681 34 V HN 0.392 nan 8.190 nan 0.000 0.462 35 T N -0.853 113.554 114.554 -0.245 0.000 3.035 35 T HA 0.067 4.416 4.350 -0.001 0.000 0.259 35 T C 1.955 176.711 174.700 0.094 0.000 1.078 35 T CA 1.103 63.158 62.100 -0.075 0.000 1.132 35 T CB -0.090 68.743 68.868 -0.059 0.000 0.900 35 T HN 0.479 nan 8.240 nan 0.000 0.480 36 A N 1.601 124.447 122.820 0.043 0.000 1.915 36 A HA -0.001 4.318 4.320 -0.001 0.000 0.220 36 A C 2.418 180.044 177.584 0.071 0.000 1.198 36 A CA 2.084 54.149 52.037 0.047 0.000 0.647 36 A CB -1.329 17.661 19.000 -0.016 0.000 0.825 36 A HN 0.687 nan 8.150 nan 0.000 0.456 37 A N -1.572 121.302 122.820 0.090 0.000 2.247 37 A HA 0.154 4.473 4.320 -0.001 0.000 0.205 37 A C 1.299 178.975 177.584 0.153 0.000 1.261 37 A CA 1.099 53.201 52.037 0.109 0.000 0.853 37 A CB -0.282 18.787 19.000 0.115 0.000 0.793 37 A HN 0.542 nan 8.150 nan 0.000 0.487 38 E N -1.436 118.873 120.200 0.181 0.000 2.633 38 E HA 0.051 4.401 4.350 -0.001 0.000 0.214 38 E C -0.849 175.836 176.600 0.141 0.000 0.898 38 E CA 0.021 56.527 56.400 0.176 0.000 1.422 38 E CB 0.199 30.074 29.700 0.292 0.000 1.398 38 E HN 0.577 nan 8.360 nan 0.000 0.752 39 N N 2.998 121.782 118.700 0.139 0.000 2.623 39 N HA 0.208 4.947 4.740 -0.001 0.000 0.256 39 N C -2.391 173.171 175.510 0.086 0.000 1.045 39 N CA -0.909 52.209 53.050 0.114 0.000 0.863 39 N CB 1.766 40.335 38.487 0.136 0.000 1.182 39 N HN -0.013 nan 8.380 nan 0.000 0.523 67 H N -1.289 117.818 119.070 0.063 0.000 2.573 67 H HA 0.863 5.419 4.556 -0.001 0.000 0.351 67 H C -0.722 174.664 175.328 0.097 0.000 1.163 67 H CA -1.015 55.089 56.048 0.093 0.000 1.205 67 H CB 1.534 31.353 29.762 0.095 0.000 1.605 67 H HN 0.556 nan 8.280 nan 0.000 0.525 68 V N 1.469 121.491 119.914 0.181 0.000 2.960 68 V HA 0.418 4.537 4.120 -0.001 0.000 0.315 68 V C -0.190 176.028 176.094 0.207 0.000 1.087 68 V CA -0.943 61.426 62.300 0.114 0.000 0.982 68 V CB 1.789 33.660 31.823 0.079 0.000 1.039 68 V HN 0.909 nan 8.190 nan 0.000 0.437 69 E N 0.825 121.120 120.200 0.157 0.000 2.336 69 E HA 0.795 5.144 4.350 -0.001 0.000 0.267 69 E C -1.947 174.694 176.600 0.070 0.000 0.906 69 E CA -0.579 55.860 56.400 0.064 0.000 0.781 69 E CB 2.636 32.423 29.700 0.145 0.000 1.261 69 E HN 0.720 nan 8.360 nan 0.000 0.436 70 Y N -0.967 119.267 120.300 -0.110 0.000 2.620 70 Y HA 0.464 5.013 4.550 -0.001 0.000 0.331 70 Y C -1.741 174.072 175.900 -0.145 0.000 1.173 70 Y CA -1.209 56.826 58.100 -0.108 0.000 1.076 70 Y CB 0.795 39.206 38.460 -0.081 0.000 1.336 70 Y HN 0.457 nan 8.280 nan 0.000 0.459 71 E N 0.559 120.827 120.200 0.114 0.000 2.331 71 E HA 0.646 4.995 4.350 -0.001 0.000 0.275 71 E C -1.013 175.740 176.600 0.254 0.000 0.895 71 E CA -0.985 55.474 56.400 0.098 0.000 0.753 71 E CB 2.692 32.353 29.700 -0.065 0.000 1.216 71 E HN 0.839 nan 8.360 nan 0.000 0.434 72 T N -0.636 114.112 114.554 0.323 0.000 2.924 72 T HA 0.558 4.907 4.350 -0.001 0.000 0.301 72 T C 1.260 176.098 174.700 0.229 0.000 1.120 72 T CA -0.071 62.230 62.100 0.335 0.000 0.940 72 T CB 0.732 69.841 68.868 0.402 0.000 1.591 72 T HN 0.593 nan 8.240 nan 0.000 0.578 73 A N 0.576 123.524 122.820 0.212 0.000 1.874 73 A HA 0.053 4.372 4.320 -0.001 0.000 0.214 73 A C 2.394 180.042 177.584 0.107 0.000 1.189 73 A CA 0.835 52.954 52.037 0.136 0.000 0.615 73 A CB -0.719 18.345 19.000 0.106 0.000 0.830 73 A HN 0.760 nan 8.150 nan 0.000 0.443 74 K N -0.274 120.198 120.400 0.120 0.000 1.984 74 K HA -0.027 4.293 4.320 -0.001 0.000 0.209 74 K C 0.617 177.235 176.600 0.030 0.000 1.046 74 K CA 0.930 57.265 56.287 0.081 0.000 0.934 74 K CB -0.113 32.448 32.500 0.101 0.000 0.717 74 K HN 0.455 nan 8.250 nan 0.000 0.438 75 R N -0.349 120.144 120.500 -0.013 0.000 2.950 75 R HA 0.356 4.695 4.340 -0.001 0.000 0.253 75 R C -0.699 175.383 176.300 -0.362 0.000 1.168 75 R CA -0.821 55.148 56.100 -0.219 0.000 1.014 75 R CB 1.169 31.222 30.300 -0.411 0.000 1.228 75 R HN 0.131 nan 8.270 nan 0.000 0.487 76 H N 0.115 118.837 119.070 -0.580 0.000 2.459 76 H HA 0.411 4.967 4.556 -0.001 0.000 0.332 76 H C -1.402 173.330 175.328 -0.993 0.000 1.094 76 H CA -0.415 55.309 56.048 -0.541 0.000 1.224 76 H CB 0.755 30.360 29.762 -0.262 0.000 1.449 76 H HN 0.384 nan 8.280 nan 0.000 0.484 77 Y N 1.825 121.669 120.300 -0.760 0.000 2.485 77 Y HA 0.423 4.973 4.550 -0.001 0.000 0.345 77 Y C -0.285 175.226 175.900 -0.647 0.000 0.998 77 Y CA -0.921 56.731 58.100 -0.748 0.000 1.059 77 Y CB 2.303 40.229 38.460 -0.891 0.000 1.234 77 Y HN 0.678 nan 8.280 nan 0.000 0.461 78 S N 0.515 116.129 115.700 -0.144 0.000 2.521 78 S HA 0.434 4.903 4.470 -0.001 0.000 0.295 78 S C -1.491 173.186 174.600 0.128 0.000 1.098 78 S CA -0.901 57.344 58.200 0.075 0.000 0.999 78 S CB 1.263 64.594 63.200 0.217 0.000 1.034 78 S HN 0.764 nan 8.310 nan 0.000 0.483 79 H N 1.528 120.651 119.070 0.087 0.000 2.517 79 H HA 0.546 5.101 4.556 -0.001 0.000 0.317 79 H C -0.420 174.975 175.328 0.112 0.000 1.080 79 H CA -0.304 55.807 56.048 0.104 0.000 1.301 79 H CB 1.441 31.285 29.762 0.136 0.000 1.425 79 H HN 0.500 nan 8.280 nan 0.000 0.471 80 V N 3.335 123.195 119.914 -0.090 0.000 3.096 80 V HA 0.164 4.284 4.120 -0.001 0.000 0.319 80 V C -0.024 176.054 176.094 -0.027 0.000 1.082 80 V CA -0.657 61.639 62.300 -0.008 0.000 1.022 80 V CB 1.935 33.757 31.823 -0.001 0.000 1.103 80 V HN 0.749 nan 8.190 nan 0.000 0.455 81 D N -0.374 120.044 120.400 0.029 0.000 2.896 81 D HA 0.491 5.130 4.640 -0.001 0.000 0.241 81 D C -1.355 174.949 176.300 0.008 0.000 1.188 81 D CA -0.229 53.779 54.000 0.013 0.000 0.879 81 D CB 1.549 42.377 40.800 0.047 0.000 1.553 81 D HN 0.621 nan 8.370 nan 0.000 0.515 82 C N 6.173 125.437 119.300 -0.061 0.000 2.248 82 C HA 0.413 4.872 4.460 -0.001 0.000 0.320 82 C C -1.102 173.850 174.990 -0.064 0.000 1.065 82 C CA -0.906 58.067 59.018 -0.074 0.000 1.558 82 C CB 0.310 27.916 27.740 -0.223 0.000 1.787 82 C HN 0.558 nan 8.230 nan 0.000 0.426 83 P HA 0.174 nan 4.420 nan 0.000 0.228 83 P C 0.585 177.894 177.300 0.016 0.000 1.166 83 P CA 0.910 64.003 63.100 -0.012 0.000 0.812 83 P CB 0.688 32.387 31.700 -0.001 0.000 0.857 84 G N -0.983 107.846 108.800 0.048 0.000 2.571 84 G HA2 0.272 4.231 3.960 -0.001 0.000 0.304 84 G HA3 0.272 4.231 3.960 -0.001 0.000 0.304 84 G C -0.023 174.963 174.900 0.142 0.000 1.314 84 G CA -0.172 44.980 45.100 0.086 0.000 0.975 84 G HN -0.028 nan 8.290 nan 0.000 0.485 85 H N 2.069 121.172 119.070 0.055 0.000 2.284 85 H HA -0.013 4.542 4.556 -0.001 0.000 0.304 85 H C 2.504 177.889 175.328 0.096 0.000 1.069 85 H CA 2.047 58.139 56.048 0.073 0.000 1.327 85 H CB -0.151 29.640 29.762 0.050 0.000 1.387 85 H HN 0.490 nan 8.280 nan 0.000 0.498 86 A N 0.897 123.944 122.820 0.378 0.000 1.851 86 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 86 A C 2.351 180.008 177.584 0.121 0.000 1.195 86 A CA 2.046 54.232 52.037 0.249 0.000 0.622 86 A CB -1.059 18.027 19.000 0.143 0.000 0.831 86 A HN 0.583 nan 8.150 nan 0.000 0.444 87 D N -1.995 118.456 120.400 0.086 0.000 2.133 87 D HA -0.256 4.383 4.640 -0.001 0.000 0.192 87 D C 1.737 178.034 176.300 -0.004 0.000 1.001 87 D CA 2.063 56.075 54.000 0.019 0.000 0.844 87 D CB -0.291 40.529 40.800 0.032 0.000 0.944 87 D HN 0.551 nan 8.370 nan 0.000 0.447 88 Y N 0.366 120.636 120.300 -0.049 0.000 2.114 88 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 88 Y C 2.095 177.943 175.900 -0.087 0.000 1.143 88 Y CA 1.298 59.351 58.100 -0.077 0.000 1.135 88 Y CB -0.335 38.068 38.460 -0.095 0.000 0.980 88 Y HN -0.016 nan 8.280 nan 0.000 0.499 89 I N 1.415 121.983 120.570 -0.003 0.000 2.113 89 I HA -0.406 3.763 4.170 -0.001 0.000 0.242 89 I C 2.498 178.503 176.117 -0.187 0.000 1.057 89 I CA 1.986 63.248 61.300 -0.063 0.000 1.314 89 I CB -1.547 36.487 38.000 0.055 0.000 1.022 89 I HN 0.344 nan 8.210 nan 0.000 0.408 90 K N 1.091 121.386 120.400 -0.176 0.000 2.059 90 K HA -0.247 4.073 4.320 -0.001 0.000 0.212 90 K C 1.789 178.182 176.600 -0.344 0.000 1.050 90 K CA 2.416 58.523 56.287 -0.300 0.000 0.927 90 K CB -0.266 31.980 32.500 -0.424 0.000 0.714 90 K HN 0.490 nan 8.250 nan 0.000 0.447 91 N N 0.351 118.839 118.700 -0.354 0.000 2.244 91 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 91 N C 1.854 177.144 175.510 -0.366 0.000 1.016 91 N CA 0.975 53.822 53.050 -0.338 0.000 0.866 91 N CB -0.101 38.195 38.487 -0.318 0.000 0.980 91 N HN 0.209 nan 8.380 nan 0.000 0.430 92 M N 0.939 120.236 119.600 -0.505 0.000 2.202 92 M HA -0.107 4.372 4.480 -0.001 0.000 0.262 92 M C 1.530 177.695 176.300 -0.226 0.000 1.063 92 M CA 1.518 56.568 55.300 -0.416 0.000 1.097 92 M CB -0.255 32.073 32.600 -0.455 0.000 1.382 92 M HN 0.211 nan 8.290 nan 0.000 0.413 93 I N -0.021 120.423 120.570 -0.211 0.000 2.339 93 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 93 I C 1.633 177.652 176.117 -0.163 0.000 1.096 93 I CA 1.435 62.637 61.300 -0.163 0.000 1.408 93 I CB -0.279 37.637 38.000 -0.140 0.000 1.092 93 I HN 0.332 nan 8.210 nan 0.000 0.423 94 T N -0.952 113.492 114.554 -0.183 0.000 3.565 94 T HA 0.172 4.521 4.350 -0.001 0.000 0.248 94 T C 1.506 176.126 174.700 -0.134 0.000 1.033 94 T CA 0.338 62.345 62.100 -0.154 0.000 0.952 94 T CB -0.667 68.097 68.868 -0.174 0.000 1.072 94 T HN 0.588 nan 8.240 nan 0.000 0.609 95 G N 0.617 109.339 108.800 -0.130 0.000 2.262 95 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.269 95 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.269 95 G C 1.280 176.115 174.900 -0.108 0.000 0.984 95 G CA 0.570 45.607 45.100 -0.105 0.000 0.649 95 G HN 1.117 nan 8.290 nan 0.000 0.548 96 A N 0.827 123.569 122.820 -0.130 0.000 1.827 96 A HA 0.442 4.761 4.320 -0.001 0.000 0.215 96 A C 2.103 179.616 177.584 -0.119 0.000 1.212 96 A CA 2.407 54.372 52.037 -0.120 0.000 0.624 96 A CB -1.044 17.878 19.000 -0.130 0.000 0.853 96 A HN 2.119 nan 8.150 nan 0.000 0.450 97 A N -2.071 120.649 122.820 -0.168 0.000 2.425 97 A HA 0.496 4.815 4.320 -0.001 0.000 0.242 97 A C 0.156 177.690 177.584 -0.083 0.000 1.077 97 A CA 0.326 52.279 52.037 -0.139 0.000 0.781 97 A CB 0.259 19.082 19.000 -0.295 0.000 1.020 97 A HN 0.425 nan 8.150 nan 0.000 0.494 98 Q N 1.159 120.968 119.800 0.015 0.000 4.160 98 Q HA 0.127 4.467 4.340 -0.001 0.000 0.159 98 Q C -1.050 175.002 176.000 0.087 0.000 0.806 98 Q CA 0.167 55.998 55.803 0.048 0.000 0.820 98 Q CB 0.222 28.967 28.738 0.012 0.000 1.555 98 Q HN 0.860 nan 8.270 nan 0.000 0.430 99 M N 1.731 121.414 119.600 0.138 0.000 2.427 99 M HA 0.016 4.495 4.480 -0.001 0.000 0.345 99 M C 0.266 176.619 176.300 0.089 0.000 1.653 99 M CA 0.573 55.930 55.300 0.095 0.000 1.138 99 M CB 0.350 32.989 32.600 0.065 0.000 1.995 99 M HN 0.123 nan 8.290 nan 0.000 0.459 100 D N 2.335 122.788 120.400 0.088 0.000 2.363 100 D HA 0.182 4.821 4.640 -0.001 0.000 0.226 100 D C 0.950 177.320 176.300 0.116 0.000 1.020 100 D CA 0.488 54.549 54.000 0.103 0.000 0.892 100 D CB 0.476 41.341 40.800 0.109 0.000 0.900 100 D HN 0.829 nan 8.370 nan 0.000 0.531 101 G N -0.681 108.172 108.800 0.087 0.000 2.338 101 G HA2 0.533 4.492 3.960 -0.001 0.000 0.295 101 G HA3 0.533 4.492 3.960 -0.001 0.000 0.295 101 G C -1.949 172.946 174.900 -0.009 0.000 1.461 101 G CA -0.164 44.983 45.100 0.078 0.000 0.817 101 G HN 0.194 nan 8.290 nan 0.000 0.556 102 A N -0.375 122.405 122.820 -0.066 0.000 2.572 102 A HA 0.836 5.155 4.320 -0.001 0.000 0.295 102 A C -1.023 176.469 177.584 -0.154 0.000 1.072 102 A CA -0.633 51.323 52.037 -0.135 0.000 0.691 102 A CB 1.278 20.170 19.000 -0.181 0.000 1.291 102 A HN 0.980 nan 8.150 nan 0.000 0.404 103 I N 1.623 122.110 120.570 -0.138 0.000 2.354 103 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 103 I C -0.724 175.328 176.117 -0.108 0.000 0.989 103 I CA -0.676 60.560 61.300 -0.106 0.000 1.188 103 I CB 1.566 39.532 38.000 -0.057 0.000 1.342 103 I HN 0.539 nan 8.210 nan 0.000 0.457 104 L N 8.577 129.740 121.223 -0.101 0.000 2.264 104 L HA 0.463 4.802 4.340 -0.001 0.000 0.289 104 L C -0.538 176.337 176.870 0.007 0.000 1.044 104 L CA -0.218 54.574 54.840 -0.079 0.000 0.807 104 L CB 1.340 43.335 42.059 -0.106 0.000 1.192 104 L HN 0.315 nan 8.230 nan 0.000 0.425 105 V N 6.453 126.386 119.914 0.033 0.000 2.328 105 V HA 0.537 4.656 4.120 -0.001 0.000 0.278 105 V C -0.254 175.948 176.094 0.180 0.000 1.021 105 V CA -0.515 61.858 62.300 0.121 0.000 0.838 105 V CB 1.352 33.242 31.823 0.111 0.000 0.999 105 V HN 0.627 nan 8.190 nan 0.000 0.447 106 V N 2.749 122.749 119.914 0.142 0.000 2.735 106 V HA 0.732 4.852 4.120 -0.001 0.000 0.310 106 V C -0.060 175.950 176.094 -0.141 0.000 1.061 106 V CA -0.357 62.044 62.300 0.168 0.000 0.913 106 V CB 2.270 34.162 31.823 0.116 0.000 1.005 106 V HN 0.735 nan 8.190 nan 0.000 0.428 107 S N 3.981 119.289 115.700 -0.653 0.000 2.481 107 S HA 0.560 5.030 4.470 -0.001 0.000 0.276 107 S C 1.403 175.794 174.600 -0.349 0.000 1.247 107 S CA 0.102 57.933 58.200 -0.616 0.000 1.053 107 S CB 0.975 63.591 63.200 -0.973 0.000 0.925 107 S HN 1.713 nan 8.310 nan 0.000 0.491 108 A N 5.099 127.779 122.820 -0.234 0.000 2.019 108 A HA 0.095 4.414 4.320 -0.001 0.000 0.219 108 A C 2.260 179.762 177.584 -0.137 0.000 1.164 108 A CA 1.676 53.616 52.037 -0.161 0.000 0.644 108 A CB -0.972 17.941 19.000 -0.144 0.000 0.805 108 A HN 1.099 nan 8.150 nan 0.000 0.449 109 A N -0.233 122.492 122.820 -0.159 0.000 1.897 109 A HA -0.098 4.221 4.320 -0.001 0.000 0.215 109 A C 1.749 179.271 177.584 -0.103 0.000 1.181 109 A CA 1.768 53.733 52.037 -0.120 0.000 0.620 109 A CB -0.296 18.631 19.000 -0.120 0.000 0.821 109 A HN 0.432 nan 8.150 nan 0.000 0.443 110 D N -1.550 118.768 120.400 -0.137 0.000 2.262 110 D HA 0.350 4.989 4.640 -0.001 0.000 0.212 110 D C 1.323 177.600 176.300 -0.038 0.000 0.964 110 D CA 1.447 55.406 54.000 -0.068 0.000 0.875 110 D CB -0.039 40.750 40.800 -0.018 0.000 0.996 110 D HN 0.641 nan 8.370 nan 0.000 0.497 111 G N 0.758 109.521 108.800 -0.061 0.000 2.660 111 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.247 111 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.247 111 G C -2.624 172.308 174.900 0.052 0.000 1.328 111 G CA -0.933 44.155 45.100 -0.020 0.000 0.884 111 G HN 0.005 nan 8.290 nan 0.000 0.531 112 P HA 0.377 nan 4.420 nan 0.000 0.269 112 P C 0.168 177.518 177.300 0.082 0.000 1.217 112 P CA 0.116 63.269 63.100 0.087 0.000 0.783 112 P CB 0.353 32.084 31.700 0.050 0.000 0.898 113 M N 3.047 122.690 119.600 0.072 0.000 2.578 113 M HA 0.269 4.748 4.480 -0.001 0.000 0.321 113 M C -1.497 174.796 176.300 -0.013 0.000 1.182 113 M CA -2.707 52.608 55.300 0.026 0.000 0.965 113 M CB 1.178 33.787 32.600 0.015 0.000 1.694 113 M HN 0.154 nan 8.290 nan 0.000 0.461 114 P HA -0.202 nan 4.420 nan 0.000 0.216 114 P C 0.696 177.942 177.300 -0.090 0.000 1.154 114 P CA 1.820 64.899 63.100 -0.034 0.000 0.865 114 P CB 0.007 31.694 31.700 -0.022 0.000 0.789 115 Q N -1.080 118.628 119.800 -0.153 0.000 2.439 115 Q HA -0.068 4.271 4.340 -0.001 0.000 0.211 115 Q C 2.076 177.737 176.000 -0.565 0.000 0.978 115 Q CA 1.390 56.995 55.803 -0.330 0.000 0.897 115 Q CB -1.466 27.037 28.738 -0.393 0.000 0.956 115 Q HN 0.235 nan 8.270 nan 0.000 0.483 116 T N 0.458 114.812 114.554 -0.333 0.000 2.803 116 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 116 T C 1.618 176.234 174.700 -0.140 0.000 1.052 116 T CA 1.375 63.367 62.100 -0.181 0.000 1.136 116 T CB -0.133 68.739 68.868 0.007 0.000 0.864 116 T HN 0.363 nan 8.240 nan 0.000 0.467 117 R N 0.900 121.325 120.500 -0.125 0.000 2.083 117 R HA -0.140 4.199 4.340 -0.001 0.000 0.237 117 R C 2.143 178.333 176.300 -0.183 0.000 1.137 117 R CA 1.676 57.711 56.100 -0.109 0.000 0.951 117 R CB -0.091 30.210 30.300 0.002 0.000 0.851 117 R HN 0.242 nan 8.270 nan 0.000 0.434 118 E N -0.531 119.573 120.200 -0.160 0.000 2.150 118 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 118 E C 1.874 178.462 176.600 -0.019 0.000 0.985 118 E CA 1.147 57.490 56.400 -0.095 0.000 0.814 118 E CB -0.123 29.514 29.700 -0.105 0.000 0.752 118 E HN 0.450 nan 8.360 nan 0.000 0.466 119 H N 0.030 119.056 119.070 -0.073 0.000 2.270 119 H HA -0.047 4.508 4.556 -0.001 0.000 0.299 119 H C 2.246 177.493 175.328 -0.135 0.000 1.077 119 H CA 1.326 57.318 56.048 -0.094 0.000 1.294 119 H CB -0.637 29.069 29.762 -0.094 0.000 1.371 119 H HN 0.166 nan 8.280 nan 0.000 0.491 120 I N 0.361 120.910 120.570 -0.034 0.000 2.151 120 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 120 I C 2.567 178.571 176.117 -0.188 0.000 1.080 120 I CA 0.967 62.180 61.300 -0.145 0.000 1.339 120 I CB -0.429 37.406 38.000 -0.274 0.000 1.039 120 I HN 0.090 nan 8.210 nan 0.000 0.409 121 L N -0.032 121.007 121.223 -0.308 0.000 2.021 121 L HA -0.286 4.053 4.340 -0.001 0.000 0.215 121 L C 2.561 179.429 176.870 -0.004 0.000 1.074 121 L CA 1.408 56.145 54.840 -0.171 0.000 0.760 121 L CB -0.499 41.532 42.059 -0.047 0.000 0.889 121 L HN 0.296 nan 8.230 nan 0.000 0.433 122 L N -0.347 120.869 121.223 -0.013 0.000 2.012 122 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 122 L C 2.606 179.427 176.870 -0.081 0.000 1.073 122 L CA 2.133 56.900 54.840 -0.123 0.000 0.748 122 L CB -0.872 41.044 42.059 -0.239 0.000 0.891 122 L HN 0.198 nan 8.230 nan 0.000 0.431 123 A N -0.327 122.466 122.820 -0.045 0.000 1.869 123 A HA -0.323 3.996 4.320 -0.001 0.000 0.218 123 A C 2.442 180.117 177.584 0.151 0.000 1.203 123 A CA 2.244 54.311 52.037 0.050 0.000 0.638 123 A CB -0.812 18.258 19.000 0.117 0.000 0.831 123 A HN 0.497 nan 8.150 nan 0.000 0.450 124 R N -0.123 120.476 120.500 0.165 0.000 2.112 124 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 124 R C 2.340 178.676 176.300 0.060 0.000 1.137 124 R CA 2.409 58.549 56.100 0.066 0.000 0.944 124 R CB -1.180 29.170 30.300 0.084 0.000 0.857 124 R HN 0.740 nan 8.270 nan 0.000 0.435 125 Q N -0.416 119.425 119.800 0.068 0.000 2.045 125 Q HA -0.148 4.192 4.340 -0.001 0.000 0.206 125 Q C 1.907 177.949 176.000 0.070 0.000 0.991 125 Q CA 2.617 58.462 55.803 0.070 0.000 0.851 125 Q CB -0.168 28.614 28.738 0.072 0.000 0.911 125 Q HN 0.369 nan 8.270 nan 0.000 0.418 126 V N -2.294 117.664 119.914 0.073 0.000 3.041 126 V HA 0.197 4.316 4.120 -0.001 0.000 0.260 126 V C 0.889 177.048 176.094 0.107 0.000 1.105 126 V CA 1.173 63.544 62.300 0.117 0.000 1.125 126 V CB -0.553 31.401 31.823 0.217 0.000 0.730 126 V HN 0.529 nan 8.190 nan 0.000 0.479 127 G N 0.565 109.423 108.800 0.097 0.000 2.368 127 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.290 127 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.290 127 G C -0.191 174.798 174.900 0.149 0.000 1.098 127 G CA 0.093 45.254 45.100 0.101 0.000 1.073 127 G HN 0.938 nan 8.290 nan 0.000 0.511 128 V N 1.343 121.380 119.914 0.204 0.000 2.585 128 V HA 0.111 4.231 4.120 -0.001 0.000 0.296 128 V C 0.263 176.531 176.094 0.290 0.000 1.035 128 V CA -0.299 62.121 62.300 0.199 0.000 1.084 128 V CB 1.105 33.005 31.823 0.127 0.000 0.953 128 V HN 0.365 nan 8.190 nan 0.000 0.483 129 P HA -0.142 nan 4.420 nan 0.000 0.213 129 P C -0.399 177.162 177.300 0.434 0.000 1.176 129 P CA 1.613 64.874 63.100 0.269 0.000 0.919 129 P CB 0.124 31.945 31.700 0.202 0.000 0.791 130 Y N -2.366 118.028 120.300 0.158 0.000 2.597 130 Y HA 0.568 5.117 4.550 -0.001 0.000 0.340 130 Y C -1.037 174.833 175.900 -0.050 0.000 1.097 130 Y CA -1.536 56.635 58.100 0.118 0.000 1.037 130 Y CB 1.318 39.862 38.460 0.140 0.000 1.305 130 Y HN -0.300 nan 8.280 nan 0.000 0.463 131 I N 3.600 123.682 120.570 -0.814 0.000 2.608 131 I HA 0.603 4.772 4.170 -0.001 0.000 0.295 131 I C -1.237 174.491 176.117 -0.648 0.000 1.049 131 I CA -1.132 59.763 61.300 -0.676 0.000 1.063 131 I CB 2.081 39.582 38.000 -0.832 0.000 1.248 131 I HN 0.261 nan 8.210 nan 0.000 0.424 132 V N 5.838 125.549 119.914 -0.340 0.000 2.769 132 V HA 0.519 4.638 4.120 -0.001 0.000 0.312 132 V C -0.411 175.585 176.094 -0.163 0.000 1.061 132 V CA -0.688 61.473 62.300 -0.231 0.000 0.931 132 V CB 2.600 34.364 31.823 -0.098 0.000 1.010 132 V HN 0.378 nan 8.190 nan 0.000 0.433 133 V N 3.617 123.457 119.914 -0.123 0.000 2.628 133 V HA 0.536 4.655 4.120 -0.001 0.000 0.306 133 V C -1.020 175.097 176.094 0.040 0.000 1.045 133 V CA -0.596 61.669 62.300 -0.059 0.000 0.905 133 V CB 1.772 33.538 31.823 -0.095 0.000 0.997 133 V HN 0.704 nan 8.190 nan 0.000 0.436 134 F N 4.810 124.710 119.950 -0.084 0.000 2.496 134 F HA 0.592 5.118 4.527 -0.001 0.000 0.341 134 F C -0.057 175.709 175.800 -0.056 0.000 1.134 134 F CA -0.715 57.245 58.000 -0.066 0.000 0.968 134 F CB 1.632 40.590 39.000 -0.069 0.000 1.205 134 F HN 0.400 nan 8.300 nan 0.000 0.436 135 M N 5.621 124.878 119.600 -0.572 0.000 2.319 135 M HA 0.144 4.624 4.480 -0.001 0.000 0.343 135 M C -0.059 175.875 176.300 -0.611 0.000 1.364 135 M CA -0.183 54.861 55.300 -0.426 0.000 1.292 135 M CB -0.052 32.368 32.600 -0.300 0.000 1.432 135 M HN 0.586 nan 8.290 nan 0.000 0.448 136 N N 2.290 120.785 118.700 -0.342 0.000 2.347 136 N HA 0.151 4.891 4.740 -0.001 0.000 0.253 136 N C -0.295 175.114 175.510 -0.168 0.000 1.274 136 N CA 0.312 53.272 53.050 -0.149 0.000 0.941 136 N CB 0.608 39.184 38.487 0.149 0.000 1.200 136 N HN 0.487 nan 8.380 nan 0.000 0.514 137 K N -1.068 119.256 120.400 -0.127 0.000 3.035 137 K HA -0.166 4.154 4.320 -0.001 0.000 0.262 137 K C 0.476 176.982 176.600 -0.157 0.000 1.024 137 K CA 0.285 56.475 56.287 -0.161 0.000 0.748 137 K CB -1.699 30.707 32.500 -0.156 0.000 1.247 137 K HN 0.262 nan 8.250 nan 0.000 0.482 138 V N 1.175 121.002 119.914 -0.145 0.000 2.970 138 V HA -0.192 3.928 4.120 -0.001 0.000 0.260 138 V C 2.207 178.289 176.094 -0.021 0.000 1.100 138 V CA 2.152 64.407 62.300 -0.075 0.000 1.122 138 V CB -0.196 31.610 31.823 -0.028 0.000 0.721 138 V HN 0.547 nan 8.190 nan 0.000 0.483 139 D N -0.499 119.839 120.400 -0.104 0.000 2.312 139 D HA -0.162 4.478 4.640 -0.001 0.000 0.211 139 D C 1.350 177.620 176.300 -0.050 0.000 0.964 139 D CA 0.695 54.659 54.000 -0.059 0.000 0.877 139 D CB -0.088 40.530 40.800 -0.304 0.000 0.924 139 D HN 0.462 nan 8.370 nan 0.000 0.515 140 M N 1.653 121.204 119.600 -0.082 0.000 3.057 140 M HA 0.227 4.706 4.480 -0.001 0.000 0.246 140 M C -0.198 176.072 176.300 -0.050 0.000 1.289 140 M CA -0.206 55.054 55.300 -0.067 0.000 1.161 140 M CB 0.950 33.499 32.600 -0.086 0.000 1.302 140 M HN -0.072 nan 8.290 nan 0.000 0.483 141 V N -0.129 119.767 119.914 -0.030 0.000 2.653 141 V HA 0.215 4.334 4.120 -0.001 0.000 0.298 141 V C -0.385 175.705 176.094 -0.007 0.000 1.097 141 V CA -0.616 61.669 62.300 -0.026 0.000 0.908 141 V CB 1.569 33.369 31.823 -0.038 0.000 1.024 141 V HN 0.481 nan 8.190 nan 0.000 0.435 142 D N 3.940 124.336 120.400 -0.007 0.000 2.077 142 D HA -0.054 4.585 4.640 -0.001 0.000 0.197 142 D C 0.755 177.054 176.300 -0.001 0.000 0.983 142 D CA 1.150 55.150 54.000 0.000 0.000 0.841 142 D CB -0.254 40.545 40.800 -0.002 0.000 0.992 142 D HN 0.652 nan 8.370 nan 0.000 0.450 143 D N 0.540 120.936 120.400 -0.007 0.000 2.401 143 D HA 0.060 4.700 4.640 -0.001 0.000 0.254 143 D C -1.778 174.515 176.300 -0.010 0.000 1.192 143 D CA -1.879 52.117 54.000 -0.008 0.000 0.885 143 D CB 1.346 42.140 40.800 -0.009 0.000 1.147 143 D HN -0.036 nan 8.370 nan 0.000 0.478 144 P HA 0.047 nan 4.420 nan 0.000 0.245 144 P C 0.684 177.976 177.300 -0.014 0.000 1.212 144 P CA 0.395 63.488 63.100 -0.012 0.000 0.774 144 P CB 0.374 32.068 31.700 -0.009 0.000 0.999 145 E N -0.318 119.875 120.200 -0.013 0.000 2.170 145 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 145 E C 1.752 178.343 176.600 -0.015 0.000 0.981 145 E CA 0.397 56.789 56.400 -0.012 0.000 0.830 145 E CB -0.307 29.387 29.700 -0.010 0.000 0.775 145 E HN 0.203 nan 8.360 nan 0.000 0.470 146 L N 0.760 121.973 121.223 -0.018 0.000 2.017 146 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 146 L C 2.448 179.301 176.870 -0.028 0.000 1.073 146 L CA 0.969 55.796 54.840 -0.022 0.000 0.745 146 L CB -0.659 41.386 42.059 -0.024 0.000 0.894 146 L HN 0.198 nan 8.230 nan 0.000 0.432 147 L N -0.326 120.878 121.223 -0.032 0.000 1.989 147 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 147 L C 2.363 179.212 176.870 -0.036 0.000 1.071 147 L CA 1.459 56.274 54.840 -0.041 0.000 0.749 147 L CB -0.954 41.079 42.059 -0.042 0.000 0.890 147 L HN 0.355 nan 8.230 nan 0.000 0.431 148 D N 0.312 120.695 120.400 -0.027 0.000 2.158 148 D HA -0.203 4.436 4.640 -0.001 0.000 0.197 148 D C 2.109 178.398 176.300 -0.019 0.000 0.995 148 D CA 1.417 55.404 54.000 -0.022 0.000 0.846 148 D CB -0.028 40.763 40.800 -0.015 0.000 0.941 148 D HN 0.202 nan 8.370 nan 0.000 0.456 149 L N 1.209 122.421 121.223 -0.018 0.000 1.973 149 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 149 L C 2.416 179.277 176.870 -0.016 0.000 1.073 149 L CA 1.461 56.293 54.840 -0.014 0.000 0.746 149 L CB -0.925 41.126 42.059 -0.013 0.000 0.891 149 L HN -0.144 nan 8.230 nan 0.000 0.433 150 V N 0.470 120.370 119.914 -0.023 0.000 2.250 150 V HA -0.411 3.709 4.120 -0.001 0.000 0.253 150 V C 2.676 178.755 176.094 -0.025 0.000 1.065 150 V CA 2.383 64.667 62.300 -0.026 0.000 1.039 150 V CB -1.176 30.620 31.823 -0.044 0.000 0.647 150 V HN 0.718 nan 8.190 nan 0.000 0.446 151 E N -0.493 119.687 120.200 -0.033 0.000 2.085 151 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 151 E C 2.226 178.816 176.600 -0.017 0.000 0.994 151 E CA 1.832 58.212 56.400 -0.033 0.000 0.801 151 E CB -0.161 29.515 29.700 -0.040 0.000 0.743 151 E HN 0.604 nan 8.360 nan 0.000 0.453 152 M N 0.549 120.143 119.600 -0.010 0.000 2.065 152 M HA -0.194 4.285 4.480 -0.001 0.000 0.259 152 M C 2.186 178.490 176.300 0.008 0.000 1.069 152 M CA 1.743 57.044 55.300 0.001 0.000 1.110 152 M CB -0.245 32.356 32.600 0.002 0.000 1.328 152 M HN 0.107 nan 8.290 nan 0.000 0.405 153 E N -0.304 119.900 120.200 0.007 0.000 2.045 153 E HA -0.272 4.078 4.350 -0.001 0.000 0.212 153 E C 1.889 178.504 176.600 0.025 0.000 1.039 153 E CA 2.206 58.616 56.400 0.016 0.000 0.860 153 E CB -0.539 29.169 29.700 0.012 0.000 0.776 153 E HN 0.313 nan 8.360 nan 0.000 0.467 154 V N 1.324 121.247 119.914 0.015 0.000 2.231 154 V HA -0.338 3.781 4.120 -0.001 0.000 0.250 154 V C 2.357 178.464 176.094 0.023 0.000 1.058 154 V CA 2.192 64.501 62.300 0.015 0.000 1.022 154 V CB -0.742 31.076 31.823 -0.009 0.000 0.640 154 V HN 0.279 nan 8.190 nan 0.000 0.445 155 R N 0.085 120.592 120.500 0.011 0.000 2.134 155 R HA -0.306 4.034 4.340 -0.001 0.000 0.248 155 R C 2.144 178.475 176.300 0.052 0.000 1.143 155 R CA 2.412 58.525 56.100 0.022 0.000 0.957 155 R CB -0.881 29.429 30.300 0.015 0.000 0.867 155 R HN 0.750 nan 8.270 nan 0.000 0.441 156 D N 0.521 120.951 120.400 0.050 0.000 2.097 156 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 156 D C 2.057 178.415 176.300 0.097 0.000 0.989 156 D CA 0.932 54.969 54.000 0.062 0.000 0.827 156 D CB -0.103 40.725 40.800 0.046 0.000 0.966 156 D HN 0.122 nan 8.370 nan 0.000 0.456 157 L N -0.336 120.952 121.223 0.108 0.000 2.021 157 L HA -0.226 4.113 4.340 -0.001 0.000 0.215 157 L C 2.485 179.522 176.870 0.278 0.000 1.074 157 L CA 1.106 56.051 54.840 0.176 0.000 0.760 157 L CB -0.351 41.784 42.059 0.126 0.000 0.889 157 L HN 0.245 nan 8.230 nan 0.000 0.433 158 L N -0.829 120.518 121.223 0.207 0.000 2.056 158 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 158 L C 2.302 179.364 176.870 0.320 0.000 1.078 158 L CA 1.099 56.113 54.840 0.290 0.000 0.749 158 L CB -0.850 41.309 42.059 0.168 0.000 0.901 158 L HN 0.264 nan 8.230 nan 0.000 0.433 159 N N 0.216 119.035 118.700 0.198 0.000 2.094 159 N HA -0.241 4.498 4.740 -0.001 0.000 0.191 159 N C 1.854 177.424 175.510 0.101 0.000 1.023 159 N CA 1.347 54.480 53.050 0.138 0.000 0.857 159 N CB -0.322 38.218 38.487 0.087 0.000 1.013 159 N HN 0.512 nan 8.380 nan 0.000 0.426 160 Q N -0.735 119.123 119.800 0.096 0.000 2.376 160 Q HA -0.146 4.193 4.340 -0.001 0.000 0.211 160 Q C 0.170 175.980 176.000 -0.316 0.000 0.986 160 Q CA 1.101 56.842 55.803 -0.103 0.000 0.886 160 Q CB -0.071 28.597 28.738 -0.117 0.000 0.927 160 Q HN 0.558 nan 8.270 nan 0.000 0.457 161 Y N -0.565 119.767 120.300 0.053 0.000 2.699 161 Y HA 0.139 4.688 4.550 -0.001 0.000 0.282 161 Y C -0.059 175.762 175.900 -0.132 0.000 1.058 161 Y CA -0.397 57.704 58.100 0.001 0.000 1.194 161 Y CB 0.479 38.981 38.460 0.070 0.000 1.193 161 Y HN 0.000 nan 8.280 nan 0.000 0.562 162 E N -2.351 117.846 120.200 -0.004 0.000 4.005 162 E HA -0.261 4.089 4.350 -0.001 0.000 0.349 162 E C -0.412 176.151 176.600 -0.062 0.000 0.635 162 E CA 0.778 57.132 56.400 -0.077 0.000 1.238 162 E CB -1.853 27.750 29.700 -0.162 0.000 1.698 162 E HN 0.341 nan 8.360 nan 0.000 0.418 163 F N 2.707 122.724 119.950 0.112 0.000 2.471 163 F HA 0.209 4.736 4.527 -0.001 0.000 0.353 163 F C -1.318 174.537 175.800 0.091 0.000 1.113 163 F CA -1.820 56.236 58.000 0.093 0.000 1.262 163 F CB 0.120 39.147 39.000 0.045 0.000 1.146 163 F HN -0.263 nan 8.300 nan 0.000 0.578 164 P HA 0.032 nan 4.420 nan 0.000 0.244 164 P C 0.942 178.351 177.300 0.183 0.000 1.723 164 P CA 0.310 63.563 63.100 0.255 0.000 1.110 164 P CB -0.229 31.669 31.700 0.331 0.000 1.972 165 G N 2.193 111.083 108.800 0.149 0.000 2.499 165 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.221 165 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.221 165 G C 0.960 175.896 174.900 0.060 0.000 1.109 165 G CA 0.586 45.739 45.100 0.088 0.000 0.749 165 G HN 0.326 nan 8.290 nan 0.000 0.568 166 D N -0.154 120.294 120.400 0.080 0.000 2.262 166 D HA -0.010 4.629 4.640 -0.001 0.000 0.212 166 D C 2.035 178.384 176.300 0.081 0.000 0.964 166 D CA 0.275 54.314 54.000 0.065 0.000 0.875 166 D CB -0.070 40.769 40.800 0.065 0.000 0.996 166 D HN 0.371 nan 8.370 nan 0.000 0.497 167 E N 1.205 121.482 120.200 0.129 0.000 2.031 167 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 167 E C 0.533 177.230 176.600 0.162 0.000 0.994 167 E CA 0.306 56.817 56.400 0.186 0.000 0.800 167 E CB 0.235 30.096 29.700 0.268 0.000 0.752 167 E HN -0.090 nan 8.360 nan 0.000 0.447 168 V N 3.658 123.648 119.914 0.128 0.000 2.832 168 V HA -0.104 4.016 4.120 -0.001 0.000 0.299 168 V C -2.028 173.965 176.094 -0.168 0.000 1.201 168 V CA -0.065 62.199 62.300 -0.062 0.000 1.325 168 V CB 0.215 31.918 31.823 -0.200 0.000 0.871 168 V HN 0.287 nan 8.190 nan 0.000 0.509 169 P HA 0.307 nan 4.420 nan 0.000 0.285 169 P C -1.082 176.111 177.300 -0.179 0.000 1.259 169 P CA -0.218 62.702 63.100 -0.300 0.000 0.794 169 P CB 1.356 32.752 31.700 -0.507 0.000 0.940 170 V N 5.300 125.145 119.914 -0.114 0.000 2.349 170 V HA 0.210 4.329 4.120 -0.001 0.000 0.284 170 V C 0.262 176.307 176.094 -0.083 0.000 1.014 170 V CA -0.585 61.658 62.300 -0.094 0.000 0.826 170 V CB 1.026 32.796 31.823 -0.088 0.000 1.009 170 V HN 0.376 nan 8.190 nan 0.000 0.431 171 I N 5.045 125.572 120.570 -0.070 0.000 2.428 171 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 171 I C 0.603 176.543 176.117 -0.295 0.000 1.019 171 I CA -0.125 61.133 61.300 -0.069 0.000 1.351 171 I CB 1.033 39.108 38.000 0.126 0.000 1.412 171 I HN 0.450 nan 8.210 nan 0.000 0.513 172 R N 3.865 124.223 120.500 -0.236 0.000 2.387 172 R HA 0.798 5.138 4.340 -0.001 0.000 0.314 172 R C 0.054 176.231 176.300 -0.206 0.000 0.958 172 R CA -0.511 55.411 56.100 -0.297 0.000 0.846 172 R CB 1.727 31.946 30.300 -0.135 0.000 1.147 172 R HN 0.919 nan 8.270 nan 0.000 0.447 173 G N -0.138 108.464 108.800 -0.329 0.000 2.500 173 G HA2 0.318 4.277 3.960 -0.001 0.000 0.299 173 G HA3 0.318 4.277 3.960 -0.001 0.000 0.299 173 G C -1.563 173.375 174.900 0.063 0.000 1.242 173 G CA -0.398 44.774 45.100 0.121 0.000 0.859 173 G HN 0.368 nan 8.290 nan 0.000 0.481 174 S N -1.042 114.764 115.700 0.176 0.000 2.736 174 S HA 0.588 5.058 4.470 -0.001 0.000 0.285 174 S C 0.966 175.577 174.600 0.018 0.000 1.163 174 S CA 0.728 58.878 58.200 -0.083 0.000 1.025 174 S CB 1.124 63.961 63.200 -0.605 0.000 1.030 174 S HN 1.710 nan 8.310 nan 0.000 0.486 175 A N 4.825 127.682 122.820 0.063 0.000 1.898 175 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 175 A C 1.913 179.409 177.584 -0.148 0.000 1.181 175 A CA 1.272 53.258 52.037 -0.084 0.000 0.620 175 A CB -0.687 18.235 19.000 -0.129 0.000 0.819 175 A HN 0.776 nan 8.150 nan 0.000 0.442 176 L N 0.240 121.372 121.223 -0.152 0.000 1.943 176 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 176 L C 2.420 179.178 176.870 -0.188 0.000 1.074 176 L CA 2.026 56.766 54.840 -0.166 0.000 0.759 176 L CB -1.108 40.856 42.059 -0.158 0.000 0.888 176 L HN 0.447 nan 8.230 nan 0.000 0.433 177 L N -0.538 120.522 121.223 -0.272 0.000 2.013 177 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 177 L C 2.664 179.466 176.870 -0.113 0.000 1.073 177 L CA 1.490 56.164 54.840 -0.276 0.000 0.753 177 L CB -1.173 40.474 42.059 -0.687 0.000 0.890 177 L HN 0.429 nan 8.230 nan 0.000 0.432 178 A N -0.043 122.735 122.820 -0.071 0.000 1.917 178 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 178 A C 2.231 179.765 177.584 -0.084 0.000 1.182 178 A CA 1.944 53.991 52.037 0.016 0.000 0.633 178 A CB -0.680 18.325 19.000 0.008 0.000 0.819 178 A HN 0.326 nan 8.150 nan 0.000 0.448 179 L N 0.156 121.270 121.223 -0.181 0.000 2.027 179 L HA -0.108 4.232 4.340 -0.001 0.000 0.206 179 L C 2.214 178.887 176.870 -0.328 0.000 1.074 179 L CA 2.321 56.966 54.840 -0.325 0.000 0.745 179 L CB -1.063 40.760 42.059 -0.394 0.000 0.898 179 L HN 0.546 nan 8.230 nan 0.000 0.433 180 E N -0.896 119.206 120.200 -0.162 0.000 2.114 180 E HA -0.355 3.994 4.350 -0.001 0.000 0.199 180 E C 2.067 178.692 176.600 0.041 0.000 1.008 180 E CA 1.569 57.962 56.400 -0.013 0.000 0.810 180 E CB -0.195 29.508 29.700 0.005 0.000 0.739 180 E HN 0.520 nan 8.360 nan 0.000 0.456 181 Q N 0.394 120.210 119.800 0.027 0.000 2.084 181 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 181 Q C 1.948 177.992 176.000 0.073 0.000 0.978 181 Q CA 1.492 57.338 55.803 0.071 0.000 0.844 181 Q CB -0.030 28.768 28.738 0.099 0.000 0.898 181 Q HN 0.138 nan 8.270 nan 0.000 0.426 182 M N -0.345 119.276 119.600 0.035 0.000 2.296 182 M HA -0.097 4.382 4.480 -0.001 0.000 0.265 182 M C 1.794 178.194 176.300 0.167 0.000 1.064 182 M CA 1.402 56.748 55.300 0.078 0.000 1.109 182 M CB -1.109 31.539 32.600 0.079 0.000 1.396 182 M HN 0.309 nan 8.290 nan 0.000 0.430 183 H N -0.050 119.101 119.070 0.135 0.000 2.326 183 H HA 0.034 4.589 4.556 -0.001 0.000 0.301 183 H C 2.300 177.668 175.328 0.067 0.000 1.081 183 H CA 1.403 57.525 56.048 0.124 0.000 1.334 183 H CB -0.165 29.652 29.762 0.092 0.000 1.385 183 H HN 0.324 nan 8.280 nan 0.000 0.504 184 R N 0.111 120.727 120.500 0.194 0.000 2.070 184 R HA -0.087 4.252 4.340 -0.001 0.000 0.233 184 R C 0.462 176.811 176.300 0.083 0.000 1.137 184 R CA 1.322 57.488 56.100 0.111 0.000 0.945 184 R CB -0.043 30.312 30.300 0.091 0.000 0.845 184 R HN 0.089 nan 8.270 nan 0.000 0.430 185 N N 0.076 118.826 118.700 0.082 0.000 2.776 185 N HA 0.162 4.902 4.740 -0.001 0.000 0.245 185 N C -2.352 173.191 175.510 0.055 0.000 1.121 185 N CA -2.298 50.788 53.050 0.060 0.000 0.852 185 N CB 1.446 39.967 38.487 0.056 0.000 1.142 185 N HN -0.217 nan 8.380 nan 0.000 0.514 186 P HA -0.113 nan 4.420 nan 0.000 0.222 186 P C 0.699 178.000 177.300 0.000 0.000 1.142 186 P CA 1.510 64.605 63.100 -0.008 0.000 0.788 186 P CB 0.251 31.916 31.700 -0.058 0.000 0.767 187 K N -1.230 119.183 120.400 0.022 0.000 2.387 187 K HA 0.181 4.500 4.320 -0.001 0.000 0.198 187 K C 0.812 177.447 176.600 0.058 0.000 1.022 187 K CA 0.293 56.599 56.287 0.033 0.000 1.128 187 K CB -1.345 31.169 32.500 0.024 0.000 0.853 187 K HN 0.113 nan 8.250 nan 0.000 0.523 188 T N 2.235 116.831 114.554 0.069 0.000 2.934 188 T HA 0.161 4.510 4.350 -0.001 0.000 0.321 188 T C 0.371 175.148 174.700 0.128 0.000 1.080 188 T CA 0.367 62.521 62.100 0.090 0.000 1.132 188 T CB 0.224 69.152 68.868 0.101 0.000 1.039 188 T HN 0.615 nan 8.240 nan 0.000 0.543 189 R N 0.441 121.011 120.500 0.117 0.000 2.922 189 R HA 0.638 4.977 4.340 -0.001 0.000 0.256 189 R C -0.555 175.797 176.300 0.087 0.000 1.138 189 R CA -1.350 54.825 56.100 0.124 0.000 0.995 189 R CB 0.736 31.061 30.300 0.042 0.000 1.226 189 R HN 0.293 nan 8.270 nan 0.000 0.481 190 R N 0.449 120.901 120.500 -0.080 0.000 2.583 190 R HA 0.097 4.437 4.340 -0.001 0.000 0.274 190 R C 0.887 177.119 176.300 -0.114 0.000 0.998 190 R CA 2.031 57.977 56.100 -0.256 0.000 1.081 190 R CB -0.409 29.508 30.300 -0.637 0.000 0.940 190 R HN 0.836 nan 8.270 nan 0.000 0.413 191 G N 2.780 111.543 108.800 -0.062 0.000 2.363 191 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.238 191 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.238 191 G C 0.971 175.863 174.900 -0.015 0.000 1.062 191 G CA 0.479 45.553 45.100 -0.043 0.000 0.629 191 G HN 0.635 nan 8.290 nan 0.000 0.514 192 E N 0.515 120.719 120.200 0.007 0.000 2.001 192 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 192 E C 1.232 177.847 176.600 0.025 0.000 1.002 192 E CA 0.964 57.376 56.400 0.020 0.000 0.819 192 E CB -0.077 29.646 29.700 0.038 0.000 0.769 192 E HN 0.530 nan 8.360 nan 0.000 0.454 193 N N 0.604 119.337 118.700 0.055 0.000 2.473 193 N HA -0.051 4.688 4.740 -0.001 0.000 0.291 193 N C 0.531 176.044 175.510 0.006 0.000 1.083 193 N CA 0.070 53.150 53.050 0.050 0.000 0.951 193 N CB 1.697 40.248 38.487 0.107 0.000 1.164 193 N HN 0.116 nan 8.380 nan 0.000 0.480 194 E N 3.048 123.181 120.200 -0.112 0.000 2.058 194 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 194 E C 0.869 177.279 176.600 -0.318 0.000 0.997 194 E CA 1.538 57.754 56.400 -0.307 0.000 0.801 194 E CB -0.011 29.339 29.700 -0.583 0.000 0.746 194 E HN 0.733 nan 8.360 nan 0.000 0.450 195 W N 0.047 121.373 121.300 0.044 0.000 2.467 195 W HA -0.056 4.603 4.660 -0.001 0.000 0.275 195 W C 2.247 178.798 176.519 0.053 0.000 1.239 195 W CA 0.074 57.445 57.345 0.044 0.000 1.266 195 W CB -0.104 29.371 29.460 0.025 0.000 1.112 195 W HN -0.035 nan 8.180 nan 0.000 0.576 196 V N 0.400 120.461 119.914 0.246 0.000 2.358 196 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 196 V C 1.721 177.962 176.094 0.245 0.000 1.047 196 V CA 2.006 64.415 62.300 0.182 0.000 1.035 196 V CB -0.849 31.090 31.823 0.194 0.000 0.658 196 V HN 0.013 nan 8.190 nan 0.000 0.452 197 D N 0.133 120.678 120.400 0.242 0.000 2.190 197 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 197 D C 2.224 178.663 176.300 0.232 0.000 0.992 197 D CA 0.984 55.141 54.000 0.261 0.000 0.854 197 D CB -0.172 40.686 40.800 0.097 0.000 0.936 197 D HN 0.341 nan 8.370 nan 0.000 0.462 198 K N 0.281 120.789 120.400 0.180 0.000 2.097 198 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 198 K C 2.064 178.795 176.600 0.218 0.000 1.050 198 K CA 0.321 56.727 56.287 0.198 0.000 0.938 198 K CB -0.146 32.502 32.500 0.247 0.000 0.718 198 K HN 0.229 nan 8.250 nan 0.000 0.442 199 I N -0.566 120.085 120.570 0.135 0.000 2.286 199 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 199 I C 2.108 178.150 176.117 -0.127 0.000 1.115 199 I CA 1.114 62.368 61.300 -0.076 0.000 1.392 199 I CB -1.147 36.692 38.000 -0.268 0.000 1.065 199 I HN 0.205 nan 8.210 nan 0.000 0.418 200 W N 1.610 122.918 121.300 0.014 0.000 2.379 200 W HA -0.122 4.538 4.660 -0.001 0.000 0.307 200 W C 2.622 179.160 176.519 0.031 0.000 1.200 200 W CA 0.720 58.072 57.345 0.010 0.000 1.297 200 W CB -0.342 29.127 29.460 0.015 0.000 1.140 200 W HN 0.133 nan 8.180 nan 0.000 0.507 201 E N 0.063 120.430 120.200 0.279 0.000 2.114 201 E HA -0.307 4.042 4.350 -0.001 0.000 0.199 201 E C 1.966 178.663 176.600 0.162 0.000 1.008 201 E CA 1.774 58.289 56.400 0.192 0.000 0.810 201 E CB -0.495 29.294 29.700 0.150 0.000 0.739 201 E HN 0.208 nan 8.360 nan 0.000 0.456 202 L N 0.553 121.857 121.223 0.135 0.000 2.044 202 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 202 L C 2.082 178.972 176.870 0.035 0.000 1.075 202 L CA 1.335 56.225 54.840 0.083 0.000 0.747 202 L CB -0.262 41.824 42.059 0.045 0.000 0.903 202 L HN 0.080 nan 8.230 nan 0.000 0.435 203 L N -0.304 120.918 121.223 -0.002 0.000 2.012 203 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 203 L C 2.313 179.264 176.870 0.136 0.000 1.073 203 L CA 1.533 56.372 54.840 -0.002 0.000 0.748 203 L CB -0.887 41.150 42.059 -0.037 0.000 0.891 203 L HN 0.317 nan 8.230 nan 0.000 0.431 204 D N 0.102 120.629 120.400 0.213 0.000 2.087 204 D HA -0.220 4.419 4.640 -0.001 0.000 0.192 204 D C 2.245 178.675 176.300 0.217 0.000 0.993 204 D CA 1.647 55.778 54.000 0.218 0.000 0.828 204 D CB -0.320 40.605 40.800 0.208 0.000 0.968 204 D HN 0.336 nan 8.370 nan 0.000 0.448 205 A N 1.073 124.016 122.820 0.206 0.000 1.915 205 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 205 A C 2.444 180.220 177.584 0.320 0.000 1.198 205 A CA 1.522 53.715 52.037 0.260 0.000 0.647 205 A CB -0.961 18.106 19.000 0.112 0.000 0.825 205 A HN 0.250 nan 8.150 nan 0.000 0.456 206 I N -0.455 120.228 120.570 0.187 0.000 2.099 206 I HA -0.279 3.890 4.170 -0.001 0.000 0.239 206 I C 2.122 178.382 176.117 0.237 0.000 1.066 206 I CA 1.735 63.136 61.300 0.167 0.000 1.324 206 I CB -0.673 37.324 38.000 -0.004 0.000 1.037 206 I HN 0.271 nan 8.210 nan 0.000 0.401 207 D N 0.609 121.149 120.400 0.234 0.000 2.170 207 D HA -0.231 4.408 4.640 -0.001 0.000 0.193 207 D C 2.086 178.490 176.300 0.173 0.000 1.004 207 D CA 1.552 55.700 54.000 0.247 0.000 0.860 207 D CB -0.209 40.727 40.800 0.226 0.000 0.931 207 D HN 0.336 nan 8.370 nan 0.000 0.448 208 E N -0.661 119.640 120.200 0.168 0.000 2.016 208 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 208 E C 2.169 178.701 176.600 -0.114 0.000 0.985 208 E CA 0.813 57.213 56.400 0.000 0.000 0.802 208 E CB -0.452 29.210 29.700 -0.063 0.000 0.762 208 E HN 0.435 nan 8.360 nan 0.000 0.448 209 Y N 0.186 120.543 120.300 0.095 0.000 2.337 209 Y HA 0.105 4.654 4.550 -0.001 0.000 0.293 209 Y C 0.712 176.660 175.900 0.080 0.000 1.123 209 Y CA 0.314 58.460 58.100 0.077 0.000 1.201 209 Y CB 0.062 38.698 38.460 0.292 0.000 1.011 209 Y HN -0.059 nan 8.280 nan 0.000 0.545 210 I N 3.564 124.306 120.570 0.287 0.000 2.337 210 I HA 0.169 4.339 4.170 -0.001 0.000 0.291 210 I C -2.324 173.878 176.117 0.141 0.000 1.046 210 I CA -2.060 59.382 61.300 0.236 0.000 1.324 210 I CB 0.746 38.892 38.000 0.244 0.000 1.409 210 I HN -0.131 nan 8.210 nan 0.000 0.494 211 P HA 0.147 nan 4.420 nan 0.000 0.278 211 P C -0.321 177.021 177.300 0.070 0.000 1.238 211 P CA -0.323 62.809 63.100 0.053 0.000 0.794 211 P CB 0.495 32.208 31.700 0.022 0.000 0.955 212 T N 4.795 119.380 114.554 0.051 0.000 2.888 212 T HA 0.192 4.541 4.350 -0.001 0.000 0.301 212 T C -1.935 172.793 174.700 0.046 0.000 1.001 212 T CA -0.556 61.572 62.100 0.046 0.000 1.147 212 T CB -0.528 68.356 68.868 0.027 0.000 0.931 212 T HN 0.385 nan 8.240 nan 0.000 0.541 213 P HA 0.114 nan 4.420 nan 0.000 0.267 213 P C -0.293 177.028 177.300 0.035 0.000 1.205 213 P CA -0.339 62.790 63.100 0.049 0.000 0.765 213 P CB 0.260 31.992 31.700 0.054 0.000 0.828 214 V N 4.588 124.521 119.914 0.031 0.000 2.644 214 V HA -0.059 4.060 4.120 -0.001 0.000 0.305 214 V C 1.616 177.724 176.094 0.023 0.000 1.053 214 V CA 0.290 62.605 62.300 0.025 0.000 1.186 214 V CB -0.546 31.291 31.823 0.024 0.000 0.895 214 V HN 0.586 nan 8.190 nan 0.000 0.490 215 R N 3.000 123.512 120.500 0.020 0.000 2.641 215 R HA 0.041 4.381 4.340 -0.001 0.000 0.269 215 R C 0.864 177.175 176.300 0.018 0.000 1.074 215 R CA -0.573 55.537 56.100 0.017 0.000 1.133 215 R CB 0.526 30.835 30.300 0.014 0.000 1.029 215 R HN 0.787 nan 8.270 nan 0.000 0.488 216 D N 1.851 122.260 120.400 0.015 0.000 2.108 216 D HA -0.200 4.440 4.640 -0.001 0.000 0.190 216 D C 1.732 178.050 176.300 0.028 0.000 0.995 216 D CA 2.146 56.157 54.000 0.017 0.000 0.834 216 D CB -0.407 40.401 40.800 0.012 0.000 0.967 216 D HN 0.502 nan 8.370 nan 0.000 0.446 217 V N 0.043 119.976 119.914 0.031 0.000 2.546 217 V HA -0.211 3.908 4.120 -0.001 0.000 0.254 217 V C 1.318 177.438 176.094 0.043 0.000 1.076 217 V CA 2.117 64.443 62.300 0.043 0.000 1.087 217 V CB -0.429 31.413 31.823 0.033 0.000 0.674 217 V HN -0.041 nan 8.190 nan 0.000 0.470 218 D N -0.045 120.374 120.400 0.033 0.000 2.289 218 D HA 0.076 4.716 4.640 -0.001 0.000 0.207 218 D C 1.021 177.342 176.300 0.035 0.000 0.966 218 D CA 0.640 54.658 54.000 0.031 0.000 0.868 218 D CB 0.025 40.838 40.800 0.023 0.000 0.943 218 D HN 0.577 nan 8.370 nan 0.000 0.514 219 K N 1.032 121.453 120.400 0.036 0.000 2.138 219 K HA 0.233 4.553 4.320 -0.001 0.000 0.251 219 K C -2.437 174.194 176.600 0.051 0.000 1.015 219 K CA -1.448 54.860 56.287 0.034 0.000 0.917 219 K CB 0.201 32.715 32.500 0.022 0.000 1.021 219 K HN -0.165 nan 8.250 nan 0.000 0.485 220 P HA -0.126 nan 4.420 nan 0.000 0.265 220 P C -0.592 176.761 177.300 0.088 0.000 1.187 220 P CA 0.076 63.217 63.100 0.069 0.000 0.766 220 P CB 0.247 31.971 31.700 0.040 0.000 0.820 221 F N 4.843 124.792 119.950 -0.001 0.000 2.586 221 F HA 0.340 4.866 4.527 -0.002 0.000 0.344 221 F C -0.108 175.690 175.800 -0.003 0.000 1.188 221 F CA 0.328 58.327 58.000 -0.003 0.000 1.359 221 F CB 0.071 39.067 39.000 -0.006 0.000 1.129 221 F HN 0.234 nan 8.300 nan 0.000 0.609 222 L N 6.868 127.197 121.223 -1.490 0.000 2.781 222 L HA 0.386 4.725 4.340 -0.001 0.000 0.256 222 L C -2.041 174.245 176.870 -0.974 0.000 0.930 222 L CA -0.484 53.675 54.840 -1.134 0.000 0.967 222 L CB 1.461 43.254 42.059 -0.444 0.000 1.551 222 L HN 0.846 nan 8.230 nan 0.000 0.445 223 M N 6.731 125.943 119.600 -0.646 0.000 2.255 223 M HA 0.511 4.990 4.480 -0.001 0.000 0.275 223 M C -2.981 173.248 176.300 -0.119 0.000 1.050 223 M CA -1.315 53.833 55.300 -0.253 0.000 0.978 223 M CB 3.073 35.651 32.600 -0.037 0.000 1.761 223 M HN 0.283 nan 8.290 nan 0.000 0.479 224 P HA 0.211 nan 4.420 nan 0.000 0.281 224 P C -0.738 176.559 177.300 -0.005 0.000 1.252 224 P CA -0.276 62.807 63.100 -0.029 0.000 0.778 224 P CB 0.998 32.694 31.700 -0.006 0.000 0.895 225 V N 4.633 124.545 119.914 -0.004 0.000 2.508 225 V HA 0.029 4.149 4.120 -0.001 0.000 0.281 225 V C 1.522 177.624 176.094 0.015 0.000 1.041 225 V CA 0.584 62.887 62.300 0.005 0.000 1.016 225 V CB 0.233 32.053 31.823 -0.004 0.000 0.984 225 V HN 0.591 nan 8.190 nan 0.000 0.478 226 E N 2.240 122.456 120.200 0.027 0.000 2.110 226 E HA 0.137 4.486 4.350 -0.001 0.000 0.194 226 E C -0.234 176.393 176.600 0.046 0.000 0.944 226 E CA 0.096 56.518 56.400 0.036 0.000 0.899 226 E CB 0.399 30.126 29.700 0.044 0.000 0.907 226 E HN 0.693 nan 8.360 nan 0.000 0.473 227 D N -0.007 120.434 120.400 0.069 0.000 2.450 227 D HA 0.506 5.146 4.640 -0.001 0.000 0.238 227 D C -0.834 175.527 176.300 0.101 0.000 1.020 227 D CA -0.463 53.599 54.000 0.104 0.000 1.010 227 D CB 2.819 43.713 40.800 0.156 0.000 1.342 227 D HN -0.161 nan 8.370 nan 0.000 0.530 228 V N 0.429 120.421 119.914 0.130 0.000 3.147 228 V HA 0.708 4.828 4.120 -0.001 0.000 0.306 228 V C -1.198 174.989 176.094 0.155 0.000 1.209 228 V CA -0.871 61.432 62.300 0.006 0.000 1.023 228 V CB 2.280 34.081 31.823 -0.038 0.000 1.059 228 V HN 0.654 nan 8.190 nan 0.000 0.435 229 F N -0.970 118.982 119.950 0.003 0.000 2.765 229 F HA 0.666 5.192 4.527 -0.001 0.000 0.313 229 F C -0.842 174.960 175.800 0.002 0.000 1.136 229 F CA -0.706 57.296 58.000 0.003 0.000 0.952 229 F CB 1.065 40.068 39.000 0.004 0.000 1.268 229 F HN 0.312 nan 8.300 nan 0.000 0.441 230 T N 3.325 117.989 114.554 0.182 0.000 2.875 230 T HA 0.589 4.938 4.350 -0.001 0.000 0.284 230 T C -0.678 174.151 174.700 0.216 0.000 0.995 230 T CA -0.357 61.800 62.100 0.095 0.000 1.060 230 T CB 1.267 70.169 68.868 0.057 0.000 0.967 230 T HN 0.498 nan 8.240 nan 0.000 0.476 231 I N 4.554 125.217 120.570 0.154 0.000 2.503 231 I HA 0.158 4.327 4.170 -0.001 0.000 0.277 231 I C 0.949 177.115 176.117 0.082 0.000 1.078 231 I CA -0.676 60.722 61.300 0.164 0.000 1.184 231 I CB 0.009 38.135 38.000 0.210 0.000 1.353 231 I HN 0.819 nan 8.210 nan 0.000 0.490 232 T N 1.879 116.472 114.554 0.065 0.000 2.581 232 T HA 0.135 4.484 4.350 -0.001 0.000 0.227 232 T C 1.370 176.090 174.700 0.032 0.000 1.023 232 T CA 0.739 62.863 62.100 0.040 0.000 1.158 232 T CB 0.290 69.178 68.868 0.033 0.000 1.013 232 T HN 1.090 nan 8.240 nan 0.000 0.462 233 G N 3.706 112.519 108.800 0.022 0.000 2.358 233 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.224 233 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.224 233 G C 1.214 176.122 174.900 0.013 0.000 1.073 233 G CA 0.358 45.468 45.100 0.016 0.000 0.635 233 G HN 0.733 nan 8.290 nan 0.000 0.509 234 R N 0.763 121.273 120.500 0.018 0.000 2.062 234 R HA 0.501 4.841 4.340 -0.001 0.000 0.218 234 R C 1.458 177.756 176.300 -0.003 0.000 1.161 234 R CA 1.605 57.712 56.100 0.011 0.000 0.994 234 R CB -0.277 30.036 30.300 0.021 0.000 0.888 234 R HN 1.526 nan 8.270 nan 0.000 0.442 235 G N 0.144 108.941 108.800 -0.004 0.000 2.339 235 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.275 235 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.275 235 G C -1.143 173.726 174.900 -0.052 0.000 1.323 235 G CA -0.378 44.708 45.100 -0.024 0.000 0.927 235 G HN 0.200 nan 8.290 nan 0.000 0.486 236 T N -1.399 113.107 114.554 -0.081 0.000 2.817 236 T HA 0.671 5.020 4.350 -0.001 0.000 0.293 236 T C -0.132 174.427 174.700 -0.235 0.000 0.964 236 T CA -0.527 61.488 62.100 -0.142 0.000 1.085 236 T CB 1.642 70.448 68.868 -0.105 0.000 0.921 236 T HN 1.082 nan 8.240 nan 0.000 0.502 237 V N 1.865 121.495 119.914 -0.473 0.000 2.715 237 V HA 0.848 4.967 4.120 -0.001 0.000 0.310 237 V C 0.037 175.752 176.094 -0.632 0.000 1.054 237 V CA -1.075 60.878 62.300 -0.578 0.000 0.928 237 V CB 1.817 33.188 31.823 -0.753 0.000 1.007 237 V HN 1.294 nan 8.190 nan 0.000 0.437 238 A N 1.939 124.561 122.820 -0.330 0.000 2.374 238 A HA 0.812 5.131 4.320 -0.001 0.000 0.305 238 A C -0.139 177.411 177.584 -0.057 0.000 1.053 238 A CA -0.244 51.687 52.037 -0.176 0.000 0.726 238 A CB 1.692 20.634 19.000 -0.097 0.000 1.229 238 A HN 0.958 nan 8.150 nan 0.000 0.431 239 T N -0.183 114.383 114.554 0.021 0.000 2.912 239 T HA 0.889 5.239 4.350 -0.001 0.000 0.280 239 T C 0.300 175.029 174.700 0.047 0.000 0.989 239 T CA 0.104 62.243 62.100 0.065 0.000 0.995 239 T CB 1.615 70.560 68.868 0.128 0.000 1.077 239 T HN 2.416 nan 8.240 nan 0.000 0.531 240 G N 0.403 109.229 108.800 0.043 0.000 2.336 240 G HA2 0.361 4.320 3.960 -0.001 0.000 0.300 240 G HA3 0.361 4.320 3.960 -0.001 0.000 0.300 240 G C -1.643 173.275 174.900 0.030 0.000 1.375 240 G CA -1.121 43.999 45.100 0.035 0.000 0.885 240 G HN 0.827 nan 8.290 nan 0.000 0.599 241 R N 0.626 121.140 120.500 0.023 0.000 2.255 241 R HA 0.528 4.868 4.340 -0.001 0.000 0.326 241 R C 0.331 176.645 176.300 0.024 0.000 0.986 241 R CA -0.774 55.339 56.100 0.021 0.000 0.847 241 R CB 0.430 30.739 30.300 0.015 0.000 1.111 241 R HN 0.487 nan 8.270 nan 0.000 0.452 242 I N 4.145 124.746 120.570 0.052 0.000 2.741 242 I HA -0.138 4.031 4.170 -0.001 0.000 0.288 242 I C 1.529 177.651 176.117 0.009 0.000 1.192 242 I CA 0.638 61.976 61.300 0.064 0.000 1.426 242 I CB 0.701 38.799 38.000 0.163 0.000 1.367 242 I HN 0.783 nan 8.210 nan 0.000 0.563 243 E N 6.606 126.774 120.200 -0.053 0.000 2.102 243 E HA 0.000 4.349 4.350 -0.001 0.000 0.190 243 E C 0.286 176.866 176.600 -0.033 0.000 0.971 243 E CA 0.488 56.860 56.400 -0.047 0.000 0.821 243 E CB 0.521 30.177 29.700 -0.073 0.000 0.777 243 E HN 0.713 nan 8.360 nan 0.000 0.460 244 R N -2.017 118.452 120.500 -0.052 0.000 2.712 244 R HA 0.541 4.880 4.340 -0.001 0.000 0.272 244 R C -0.254 176.088 176.300 0.071 0.000 1.032 244 R CA -0.488 55.611 56.100 -0.001 0.000 0.874 244 R CB 0.842 31.129 30.300 -0.021 0.000 1.256 244 R HN 0.122 nan 8.270 nan 0.000 0.468 245 G N 1.023 109.892 108.800 0.115 0.000 2.760 245 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.246 245 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.246 245 G C -1.205 173.834 174.900 0.231 0.000 1.359 245 G CA -0.165 45.053 45.100 0.197 0.000 0.861 245 G HN 0.741 nan 8.290 nan 0.000 0.541 246 K N -1.682 118.818 120.400 0.168 0.000 2.279 246 K HA 0.868 5.187 4.320 -0.001 0.000 0.238 246 K C -0.992 175.538 176.600 -0.118 0.000 1.084 246 K CA -0.740 55.581 56.287 0.056 0.000 0.885 246 K CB 2.774 35.282 32.500 0.014 0.000 1.319 246 K HN 1.352 nan 8.250 nan 0.000 0.494 247 V N 1.893 121.687 119.914 -0.200 0.000 2.854 247 V HA 0.125 4.244 4.120 -0.001 0.000 0.274 247 V C -1.365 174.596 176.094 -0.221 0.000 1.423 247 V CA -0.633 61.450 62.300 -0.361 0.000 0.925 247 V CB 1.380 32.707 31.823 -0.827 0.000 1.116 247 V HN 0.833 nan 8.190 nan 0.000 0.459 248 K N 5.132 125.433 120.400 -0.165 0.000 2.651 248 K HA 0.751 5.070 4.320 -0.001 0.000 0.283 248 K C -0.252 176.282 176.600 -0.111 0.000 1.018 248 K CA -0.438 55.784 56.287 -0.109 0.000 1.127 248 K CB 1.083 33.539 32.500 -0.073 0.000 1.501 248 K HN 0.434 nan 8.250 nan 0.000 0.608 249 V N -0.364 119.505 119.914 -0.076 0.000 3.036 249 V HA 0.333 4.452 4.120 -0.001 0.000 0.308 249 V C 1.384 177.441 176.094 -0.062 0.000 1.070 249 V CA 0.536 62.796 62.300 -0.067 0.000 1.056 249 V CB 0.297 32.092 31.823 -0.046 0.000 1.084 249 V HN 1.076 nan 8.190 nan 0.000 0.471 250 G N 1.480 110.246 108.800 -0.056 0.000 2.220 250 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.269 250 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.269 250 G C -0.028 174.840 174.900 -0.054 0.000 0.977 250 G CA 0.306 45.378 45.100 -0.047 0.000 0.634 250 G HN 0.720 nan 8.290 nan 0.000 0.539 251 D N 0.945 121.299 120.400 -0.077 0.000 2.425 251 D HA 0.432 5.072 4.640 -0.001 0.000 0.247 251 D C 0.659 176.917 176.300 -0.071 0.000 1.147 251 D CA 0.097 54.045 54.000 -0.087 0.000 0.879 251 D CB 1.032 41.744 40.800 -0.148 0.000 1.179 251 D HN 0.570 nan 8.370 nan 0.000 0.456 252 E N 1.204 121.377 120.200 -0.045 0.000 2.338 252 E HA 0.379 4.728 4.350 -0.001 0.000 0.272 252 E C -1.076 175.519 176.600 -0.010 0.000 1.029 252 E CA -0.407 55.978 56.400 -0.024 0.000 0.872 252 E CB 0.868 30.561 29.700 -0.013 0.000 1.015 252 E HN 0.118 nan 8.360 nan 0.000 0.417 253 V N 3.283 123.200 119.914 0.005 0.000 3.160 253 V HA 0.458 4.577 4.120 -0.001 0.000 0.310 253 V C -1.274 174.846 176.094 0.043 0.000 1.181 253 V CA -0.603 61.726 62.300 0.048 0.000 1.047 253 V CB 2.315 34.179 31.823 0.068 0.000 1.068 253 V HN 0.883 nan 8.190 nan 0.000 0.441 254 E N 1.727 121.963 120.200 0.061 0.000 2.277 254 E HA 0.607 4.956 4.350 -0.001 0.000 0.266 254 E C -1.418 175.195 176.600 0.021 0.000 0.901 254 E CA -0.694 55.722 56.400 0.027 0.000 0.782 254 E CB 2.206 31.915 29.700 0.015 0.000 1.228 254 E HN 0.568 nan 8.360 nan 0.000 0.424 255 I N 3.400 123.968 120.570 -0.003 0.000 2.428 255 I HA 0.230 4.400 4.170 -0.001 0.000 0.279 255 I C -0.860 175.237 176.117 -0.034 0.000 1.040 255 I CA -0.663 60.629 61.300 -0.014 0.000 1.171 255 I CB 1.073 39.062 38.000 -0.017 0.000 1.312 255 I HN 0.128 nan 8.210 nan 0.000 0.470 256 V N 4.610 124.497 119.914 -0.045 0.000 2.539 256 V HA 0.920 5.040 4.120 -0.001 0.000 0.292 256 V C 0.608 176.655 176.094 -0.078 0.000 1.045 256 V CA -0.550 61.709 62.300 -0.067 0.000 0.945 256 V CB 1.043 32.820 31.823 -0.078 0.000 0.993 256 V HN 0.980 nan 8.190 nan 0.000 0.464 257 G N 2.394 111.139 108.800 -0.091 0.000 2.674 257 G HA2 0.107 4.066 3.960 -0.001 0.000 0.686 257 G HA3 0.107 4.066 3.960 -0.001 0.000 0.686 257 G C -0.260 174.595 174.900 -0.074 0.000 1.195 257 G CA -0.407 44.636 45.100 -0.095 0.000 0.776 257 G HN 1.324 nan 8.290 nan 0.000 0.654 258 L N -1.504 119.674 121.223 -0.075 0.000 3.530 258 L HA -0.299 4.040 4.340 -0.001 0.000 0.357 258 L C 2.122 178.963 176.870 -0.050 0.000 2.051 258 L CA 2.271 57.078 54.840 -0.055 0.000 2.804 258 L CB -1.788 40.245 42.059 -0.044 0.000 1.640 258 L HN 2.443 nan 8.230 nan 0.000 0.757 259 A N 1.115 123.905 122.820 -0.049 0.000 2.406 259 A HA 0.418 4.738 4.320 -0.001 0.000 0.243 259 A C -0.766 176.788 177.584 -0.049 0.000 1.082 259 A CA 0.024 52.035 52.037 -0.044 0.000 0.786 259 A CB -0.235 18.741 19.000 -0.041 0.000 1.029 259 A HN 0.345 nan 8.150 nan 0.000 0.495 260 P HA -0.005 nan 4.420 nan 0.000 0.223 260 P C 0.022 177.294 177.300 -0.047 0.000 1.151 260 P CA 1.143 64.218 63.100 -0.041 0.000 0.787 260 P CB 0.300 31.981 31.700 -0.031 0.000 0.788 261 E N -1.456 118.717 120.200 -0.045 0.000 2.356 261 E HA 0.270 4.619 4.350 -0.001 0.000 0.275 261 E C -0.833 175.738 176.600 -0.048 0.000 0.904 261 E CA -0.624 55.748 56.400 -0.047 0.000 0.757 261 E CB 1.717 31.396 29.700 -0.036 0.000 1.232 261 E HN -0.302 nan 8.360 nan 0.000 0.442 262 T N 2.302 116.824 114.554 -0.053 0.000 2.752 262 T HA 0.139 4.488 4.350 -0.001 0.000 0.295 262 T C 0.245 174.924 174.700 -0.035 0.000 0.923 262 T CA 0.061 62.132 62.100 -0.049 0.000 1.112 262 T CB 0.067 68.901 68.868 -0.055 0.000 0.884 262 T HN 0.313 nan 8.240 nan 0.000 0.525 263 R N 2.862 123.344 120.500 -0.030 0.000 2.577 263 R HA 0.527 4.866 4.340 -0.001 0.000 0.269 263 R C -0.086 176.203 176.300 -0.017 0.000 1.084 263 R CA -0.643 55.443 56.100 -0.023 0.000 1.163 263 R CB 0.731 31.017 30.300 -0.023 0.000 1.100 263 R HN 0.464 nan 8.270 nan 0.000 0.547 264 R N 1.368 121.859 120.500 -0.014 0.000 2.548 264 R HA 0.332 4.672 4.340 -0.001 0.000 0.280 264 R C -1.521 174.773 176.300 -0.010 0.000 1.061 264 R CA -0.072 56.022 56.100 -0.009 0.000 0.915 264 R CB 1.833 32.128 30.300 -0.008 0.000 1.210 264 R HN 1.085 nan 8.270 nan 0.000 0.442 265 T N -1.284 113.266 114.554 -0.008 0.000 2.606 265 T HA 0.553 4.902 4.350 -0.001 0.000 0.289 265 T C -1.121 173.570 174.700 -0.015 0.000 1.113 265 T CA -0.537 61.555 62.100 -0.013 0.000 1.106 265 T CB 1.302 70.160 68.868 -0.017 0.000 1.611 265 T HN 0.201 nan 8.240 nan 0.000 0.471 266 V N 0.929 120.830 119.914 -0.022 0.000 2.789 266 V HA 0.568 4.687 4.120 -0.001 0.000 0.311 266 V C -0.296 175.776 176.094 -0.038 0.000 1.073 266 V CA -0.943 61.339 62.300 -0.029 0.000 0.921 266 V CB 2.191 33.998 31.823 -0.027 0.000 1.009 266 V HN 0.898 nan 8.190 nan 0.000 0.426 267 V N 3.404 123.287 119.914 -0.052 0.000 2.479 267 V HA 0.129 4.248 4.120 -0.001 0.000 0.281 267 V C 1.122 177.185 176.094 -0.052 0.000 1.031 267 V CA 0.413 62.676 62.300 -0.062 0.000 1.038 267 V CB 0.810 32.576 31.823 -0.096 0.000 0.981 267 V HN 1.063 nan 8.190 nan 0.000 0.478 268 T N 2.662 117.189 114.554 -0.045 0.000 3.092 268 T HA 0.487 4.836 4.350 -0.001 0.000 0.258 268 T C 0.572 175.252 174.700 -0.032 0.000 1.031 268 T CA 0.481 62.559 62.100 -0.036 0.000 0.925 268 T CB 0.240 69.090 68.868 -0.031 0.000 1.036 268 T HN 1.125 nan 8.240 nan 0.000 0.544 269 G N 0.272 109.048 108.800 -0.039 0.000 2.368 269 G HA2 0.419 4.378 3.960 -0.001 0.000 0.301 269 G HA3 0.419 4.378 3.960 -0.001 0.000 0.301 269 G C -1.998 172.882 174.900 -0.034 0.000 1.640 269 G CA -0.750 44.332 45.100 -0.031 0.000 0.941 269 G HN 0.103 nan 8.290 nan 0.000 0.695 270 V N 0.483 120.380 119.914 -0.028 0.000 2.789 270 V HA 0.870 4.989 4.120 -0.001 0.000 0.311 270 V C -0.263 175.828 176.094 -0.006 0.000 1.073 270 V CA -0.651 61.634 62.300 -0.026 0.000 0.921 270 V CB 2.039 33.836 31.823 -0.043 0.000 1.009 270 V HN 1.019 nan 8.190 nan 0.000 0.426 271 E N 3.417 123.619 120.200 0.003 0.000 2.311 271 E HA 0.544 4.894 4.350 -0.001 0.000 0.281 271 E C -1.500 175.103 176.600 0.006 0.000 0.905 271 E CA -0.584 55.826 56.400 0.016 0.000 0.778 271 E CB 2.036 31.759 29.700 0.037 0.000 1.240 271 E HN 0.738 nan 8.360 nan 0.000 0.410 272 M N 4.371 123.972 119.600 0.003 0.000 2.227 272 M HA 0.358 4.837 4.480 -0.001 0.000 0.335 272 M C -0.790 175.519 176.300 0.016 0.000 1.053 272 M CA -0.098 55.168 55.300 -0.057 0.000 0.973 272 M CB 0.624 33.191 32.600 -0.055 0.000 1.623 272 M HN 0.907 nan 8.290 nan 0.000 0.434 273 H N 2.346 121.435 119.070 0.031 0.000 2.776 273 H HA -0.165 4.391 4.556 -0.001 0.000 0.300 273 H C -0.176 175.164 175.328 0.020 0.000 1.161 273 H CA 1.051 57.112 56.048 0.022 0.000 1.147 273 H CB -1.233 28.539 29.762 0.016 0.000 1.366 273 H HN 0.802 nan 8.280 nan 0.000 0.397 274 R N -1.840 118.722 120.500 0.102 0.000 3.336 274 R HA -0.207 4.132 4.340 -0.001 0.000 0.260 274 R C -0.485 175.856 176.300 0.068 0.000 1.032 274 R CA 1.427 57.573 56.100 0.076 0.000 0.693 274 R CB -1.344 28.992 30.300 0.061 0.000 1.134 274 R HN 0.685 nan 8.270 nan 0.000 0.433 275 K N 0.055 120.496 120.400 0.068 0.000 2.793 275 K HA 0.259 4.579 4.320 -0.001 0.000 0.269 275 K C -0.158 176.467 176.600 0.043 0.000 1.124 275 K CA 0.129 56.448 56.287 0.053 0.000 1.074 275 K CB 0.720 33.256 32.500 0.061 0.000 1.322 275 K HN 0.173 nan 8.250 nan 0.000 0.532 276 T N 1.895 116.468 114.554 0.031 0.000 2.391 276 T HA -0.128 4.221 4.350 -0.001 0.000 0.185 276 T C 0.276 174.986 174.700 0.017 0.000 1.011 276 T CA 0.634 62.746 62.100 0.020 0.000 1.215 276 T CB -0.259 68.617 68.868 0.014 0.000 0.974 276 T HN 0.554 nan 8.240 nan 0.000 0.416 277 L N 3.627 124.855 121.223 0.008 0.000 2.341 277 L HA 0.233 4.573 4.340 -0.001 0.000 0.278 277 L C 1.683 178.549 176.870 -0.007 0.000 1.005 277 L CA -0.899 53.943 54.840 0.004 0.000 0.818 277 L CB 1.608 43.669 42.059 0.002 0.000 1.259 277 L HN 0.787 nan 8.230 nan 0.000 0.418 278 Q N 2.010 121.806 119.800 -0.006 0.000 1.975 278 Q HA -0.102 4.238 4.340 -0.001 0.000 0.205 278 Q C 0.079 176.065 176.000 -0.024 0.000 0.990 278 Q CA 1.351 57.146 55.803 -0.013 0.000 0.845 278 Q CB 0.123 28.855 28.738 -0.009 0.000 0.913 278 Q HN 0.553 nan 8.270 nan 0.000 0.420 279 E N -0.462 119.725 120.200 -0.022 0.000 2.314 279 E HA 0.493 4.842 4.350 -0.001 0.000 0.272 279 E C -1.444 175.142 176.600 -0.024 0.000 0.884 279 E CA -0.513 55.866 56.400 -0.034 0.000 0.753 279 E CB 2.068 31.750 29.700 -0.030 0.000 1.213 279 E HN 0.246 nan 8.360 nan 0.000 0.432 280 G N 3.101 111.879 108.800 -0.036 0.000 2.379 280 G HA2 0.638 4.597 3.960 -0.001 0.000 0.327 280 G HA3 0.638 4.597 3.960 -0.001 0.000 0.327 280 G C -0.455 174.451 174.900 0.011 0.000 1.145 280 G CA -0.552 44.542 45.100 -0.010 0.000 0.905 280 G HN 0.514 nan 8.290 nan 0.000 0.466 281 I N -0.753 119.840 120.570 0.037 0.000 3.042 281 I HA 0.840 5.009 4.170 -0.001 0.000 0.310 281 I C 0.543 176.704 176.117 0.074 0.000 1.117 281 I CA -1.587 59.748 61.300 0.059 0.000 1.003 281 I CB 2.082 40.104 38.000 0.037 0.000 1.228 281 I HN 0.682 nan 8.210 nan 0.000 0.443 282 A N 2.378 125.248 122.820 0.083 0.000 2.615 282 A HA 0.327 4.646 4.320 -0.001 0.000 0.240 282 A C 1.397 179.005 177.584 0.040 0.000 1.003 282 A CA 1.148 53.222 52.037 0.062 0.000 0.778 282 A CB -1.290 17.736 19.000 0.045 0.000 0.907 282 A HN 2.228 nan 8.150 nan 0.000 0.507 283 G N 2.039 110.859 108.800 0.033 0.000 2.176 283 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.253 283 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.253 283 G C -0.172 174.741 174.900 0.022 0.000 0.979 283 G CA 0.342 45.455 45.100 0.022 0.000 0.641 283 G HN 0.893 nan 8.290 nan 0.000 0.530 284 D N 0.614 121.031 120.400 0.028 0.000 2.175 284 D HA 0.373 5.013 4.640 -0.001 0.000 0.248 284 D C -0.077 176.221 176.300 -0.003 0.000 1.047 284 D CA -0.419 53.588 54.000 0.012 0.000 0.883 284 D CB 0.676 41.486 40.800 0.017 0.000 1.180 284 D HN 0.049 nan 8.370 nan 0.000 0.438 285 N N 1.577 120.247 118.700 -0.049 0.000 2.469 285 N HA 0.199 4.938 4.740 -0.001 0.000 0.239 285 N C -0.222 175.226 175.510 -0.104 0.000 1.053 285 N CA -0.138 52.870 53.050 -0.070 0.000 0.937 285 N CB 1.001 39.428 38.487 -0.101 0.000 1.163 285 N HN 0.243 nan 8.380 nan 0.000 0.509 286 V N -0.319 119.574 119.914 -0.035 0.000 3.184 286 V HA 1.009 5.128 4.120 -0.001 0.000 0.308 286 V C 0.274 176.377 176.094 0.015 0.000 1.243 286 V CA -0.896 61.391 62.300 -0.023 0.000 1.058 286 V CB 1.539 33.361 31.823 -0.001 0.000 1.183 286 V HN 0.407 nan 8.190 nan 0.000 0.471 287 G N -0.652 108.162 108.800 0.024 0.000 2.701 287 G HA2 0.675 4.634 3.960 -0.001 0.000 0.300 287 G HA3 0.675 4.634 3.960 -0.001 0.000 0.300 287 G C -1.676 173.227 174.900 0.005 0.000 1.410 287 G CA -0.561 44.563 45.100 0.041 0.000 1.014 287 G HN 1.114 nan 8.290 nan 0.000 0.509 288 V N 1.809 121.704 119.914 -0.032 0.000 2.841 288 V HA 0.657 4.777 4.120 -0.001 0.000 0.310 288 V C -0.192 175.848 176.094 -0.090 0.000 1.090 288 V CA -0.819 61.452 62.300 -0.047 0.000 0.930 288 V CB 1.757 33.564 31.823 -0.027 0.000 1.014 288 V HN 0.892 nan 8.190 nan 0.000 0.425 289 L N 3.137 124.314 121.223 -0.077 0.000 2.334 289 L HA 0.875 5.214 4.340 -0.001 0.000 0.273 289 L C -1.095 175.736 176.870 -0.065 0.000 1.013 289 L CA -0.733 54.053 54.840 -0.090 0.000 0.816 289 L CB 1.549 43.564 42.059 -0.073 0.000 1.278 289 L HN 0.272 nan 8.230 nan 0.000 0.431 290 L N 0.925 122.110 121.223 -0.064 0.000 2.301 290 L HA 0.640 4.979 4.340 -0.001 0.000 0.264 290 L C -0.182 176.664 176.870 -0.040 0.000 1.016 290 L CA -0.774 54.038 54.840 -0.046 0.000 0.821 290 L CB 1.505 43.539 42.059 -0.040 0.000 1.346 290 L HN 0.712 nan 8.230 nan 0.000 0.429 291 R N -0.051 120.430 120.500 -0.032 0.000 2.265 291 R HA 0.515 4.854 4.340 -0.001 0.000 0.319 291 R C 0.505 176.791 176.300 -0.023 0.000 1.006 291 R CA 0.268 56.353 56.100 -0.026 0.000 0.880 291 R CB 1.038 31.324 30.300 -0.023 0.000 1.077 291 R HN 0.971 nan 8.270 nan 0.000 0.454 292 G N 1.596 110.383 108.800 -0.022 0.000 2.256 292 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.272 292 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.272 292 G C -0.256 174.631 174.900 -0.022 0.000 1.076 292 G CA 0.229 45.317 45.100 -0.020 0.000 0.882 292 G HN 0.523 nan 8.290 nan 0.000 0.497 293 V N -1.671 118.227 119.914 -0.027 0.000 2.482 293 V HA 0.870 4.989 4.120 -0.001 0.000 0.295 293 V C 0.497 176.572 176.094 -0.032 0.000 1.026 293 V CA -0.449 61.833 62.300 -0.030 0.000 0.856 293 V CB 1.111 32.911 31.823 -0.037 0.000 1.001 293 V HN 1.374 nan 8.190 nan 0.000 0.424 294 S N 4.393 120.077 115.700 -0.026 0.000 2.593 294 S HA 0.318 4.787 4.470 -0.001 0.000 0.269 294 S C 1.099 175.683 174.600 -0.027 0.000 1.334 294 S CA -0.293 57.894 58.200 -0.022 0.000 1.015 294 S CB 1.345 64.535 63.200 -0.016 0.000 0.912 294 S HN 0.922 nan 8.310 nan 0.000 0.541 295 R N 1.039 121.526 120.500 -0.022 0.000 2.159 295 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 295 R C 2.045 178.335 176.300 -0.017 0.000 1.131 295 R CA 2.048 58.134 56.100 -0.022 0.000 0.982 295 R CB -1.199 29.099 30.300 -0.004 0.000 0.868 295 R HN 0.964 nan 8.270 nan 0.000 0.453 296 E N 0.557 120.749 120.200 -0.013 0.000 2.442 296 E HA -0.039 4.310 4.350 -0.001 0.000 0.195 296 E C 1.319 177.910 176.600 -0.016 0.000 1.030 296 E CA 0.541 56.934 56.400 -0.011 0.000 0.869 296 E CB -0.194 29.502 29.700 -0.007 0.000 0.857 296 E HN 0.632 nan 8.360 nan 0.000 0.505 297 E N -0.610 119.578 120.200 -0.021 0.000 2.476 297 E HA 0.245 4.594 4.350 -0.001 0.000 0.191 297 E C -0.535 176.048 176.600 -0.027 0.000 1.064 297 E CA -0.070 56.316 56.400 -0.023 0.000 0.866 297 E CB 0.806 30.492 29.700 -0.024 0.000 0.952 297 E HN 0.283 nan 8.360 nan 0.000 0.492 298 V N 1.179 121.076 119.914 -0.029 0.000 2.969 298 V HA 0.293 4.412 4.120 -0.001 0.000 0.304 298 V C -1.240 174.838 176.094 -0.027 0.000 1.192 298 V CA -0.949 61.332 62.300 -0.032 0.000 0.962 298 V CB 2.352 34.149 31.823 -0.043 0.000 1.045 298 V HN 0.184 nan 8.190 nan 0.000 0.428 299 E N 1.536 121.723 120.200 -0.022 0.000 2.422 299 E HA 0.473 4.823 4.350 -0.001 0.000 0.280 299 E C -0.690 175.904 176.600 -0.010 0.000 1.091 299 E CA -1.159 55.233 56.400 -0.013 0.000 0.849 299 E CB 0.757 30.451 29.700 -0.009 0.000 1.353 299 E HN 0.654 nan 8.360 nan 0.000 0.449 300 R N 0.245 120.744 120.500 -0.001 0.000 2.619 300 R HA 0.269 4.608 4.340 -0.001 0.000 0.268 300 R C 0.803 177.098 176.300 -0.009 0.000 0.990 300 R CA 1.860 57.960 56.100 0.001 0.000 1.092 300 R CB -0.421 29.884 30.300 0.008 0.000 0.935 300 R HN 1.040 nan 8.270 nan 0.000 0.415 301 G N 1.705 110.501 108.800 -0.007 0.000 2.308 301 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.221 301 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.221 301 G C 0.186 175.077 174.900 -0.016 0.000 1.032 301 G CA 0.203 45.298 45.100 -0.010 0.000 0.623 301 G HN 0.646 nan 8.290 nan 0.000 0.506 302 Q N -0.244 119.542 119.800 -0.023 0.000 2.526 302 Q HA 0.623 4.962 4.340 -0.001 0.000 0.207 302 Q C -0.435 175.545 176.000 -0.033 0.000 1.078 302 Q CA 0.452 56.235 55.803 -0.034 0.000 1.041 302 Q CB 1.696 30.415 28.738 -0.032 0.000 1.228 302 Q HN 0.559 nan 8.270 nan 0.000 0.603 303 V N 1.157 121.045 119.914 -0.044 0.000 3.048 303 V HA 0.441 4.560 4.120 -0.001 0.000 0.303 303 V C -1.740 174.324 176.094 -0.051 0.000 1.214 303 V CA -0.768 61.500 62.300 -0.054 0.000 0.984 303 V CB 2.087 33.866 31.823 -0.074 0.000 1.054 303 V HN 0.593 nan 8.190 nan 0.000 0.430 304 L N 3.778 124.973 121.223 -0.046 0.000 2.346 304 L HA 1.097 5.436 4.340 -0.001 0.000 0.276 304 L C -0.531 176.315 176.870 -0.039 0.000 1.006 304 L CA -0.408 54.442 54.840 0.016 0.000 0.817 304 L CB 1.444 43.568 42.059 0.108 0.000 1.272 304 L HN 0.847 nan 8.230 nan 0.000 0.421 305 A N 2.710 125.550 122.820 0.032 0.000 2.581 305 A HA 0.466 4.785 4.320 -0.001 0.000 0.290 305 A C -0.891 176.813 177.584 0.200 0.000 1.119 305 A CA -0.919 51.127 52.037 0.015 0.000 0.670 305 A CB 1.372 20.263 19.000 -0.182 0.000 1.280 305 A HN 0.832 nan 8.150 nan 0.000 0.425 306 K N 0.823 121.380 120.400 0.262 0.000 2.477 306 K HA 0.106 4.425 4.320 -0.001 0.000 0.275 306 K C -2.315 174.337 176.600 0.087 0.000 1.054 306 K CA -0.388 56.005 56.287 0.177 0.000 1.135 306 K CB -0.136 32.450 32.500 0.142 0.000 0.854 306 K HN 0.301 nan 8.250 nan 0.000 0.484 307 P HA -0.063 nan 4.420 nan 0.000 0.263 307 P C 0.502 177.816 177.300 0.023 0.000 1.175 307 P CA 1.196 64.316 63.100 0.034 0.000 0.761 307 P CB 0.649 32.363 31.700 0.024 0.000 0.794 308 G N 2.522 111.329 108.800 0.012 0.000 2.234 308 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 308 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 308 G C 1.464 176.370 174.900 0.011 0.000 0.987 308 G CA 0.771 45.876 45.100 0.009 0.000 0.625 308 G HN 0.610 nan 8.290 nan 0.000 0.532 309 S N -0.532 115.176 115.700 0.013 0.000 2.383 309 S HA 0.261 4.730 4.470 -0.001 0.000 0.229 309 S C 1.132 175.733 174.600 0.001 0.000 1.030 309 S CA 1.479 59.684 58.200 0.009 0.000 1.002 309 S CB 0.296 63.500 63.200 0.008 0.000 0.829 309 S HN 1.424 nan 8.310 nan 0.000 0.467 310 I N 0.678 121.244 120.570 -0.007 0.000 3.006 310 I HA 0.455 4.624 4.170 -0.001 0.000 0.306 310 I C -1.285 174.823 176.117 -0.015 0.000 1.250 310 I CA -0.605 60.692 61.300 -0.005 0.000 0.996 310 I CB 2.167 40.150 38.000 -0.028 0.000 1.261 310 I HN 0.389 nan 8.210 nan 0.000 0.442 311 T N 2.377 116.936 114.554 0.009 0.000 2.916 311 T HA 0.674 5.024 4.350 -0.001 0.000 0.292 311 T C -2.939 171.597 174.700 -0.274 0.000 1.064 311 T CA -1.934 60.103 62.100 -0.106 0.000 1.011 311 T CB 1.697 70.503 68.868 -0.104 0.000 1.152 311 T HN 0.325 nan 8.240 nan 0.000 0.510 312 P HA 0.588 nan 4.420 nan 0.000 0.288 312 P C -1.313 175.512 177.300 -0.790 0.000 1.267 312 P CA -0.234 62.606 63.100 -0.433 0.000 0.815 312 P CB 0.616 32.157 31.700 -0.265 0.000 0.989 313 H N -0.671 118.326 119.070 -0.121 0.000 2.960 313 H HA 0.509 5.065 4.556 -0.001 0.000 0.323 313 H C 0.607 175.885 175.328 -0.083 0.000 1.326 313 H CA -0.475 55.522 56.048 -0.085 0.000 1.124 313 H CB 1.582 31.302 29.762 -0.070 0.000 1.853 313 H HN 0.330 nan 8.280 nan 0.000 0.536 314 T N -3.571 111.052 114.554 0.115 0.000 2.992 314 T HA 0.369 4.718 4.350 -0.001 0.000 0.255 314 T C 0.513 175.275 174.700 0.103 0.000 0.938 314 T CA 0.219 62.357 62.100 0.062 0.000 0.895 314 T CB 0.134 69.009 68.868 0.012 0.000 1.221 314 T HN 0.610 nan 8.240 nan 0.000 0.512 315 K N 1.282 121.754 120.400 0.120 0.000 2.292 315 K HA 0.786 5.105 4.320 -0.001 0.000 0.257 315 K C -0.866 175.821 176.600 0.145 0.000 0.940 315 K CA -1.147 55.167 56.287 0.045 0.000 0.811 315 K CB 0.965 33.465 32.500 0.000 0.000 1.120 315 K HN 0.564 nan 8.250 nan 0.000 0.428 316 F N -1.561 118.360 119.950 -0.049 0.000 2.779 316 F HA 0.703 5.229 4.527 -0.002 0.000 0.316 316 F C -0.465 175.351 175.800 0.026 0.000 1.164 316 F CA -1.214 56.763 58.000 -0.037 0.000 0.924 316 F CB 1.269 40.227 39.000 -0.070 0.000 1.348 316 F HN 0.535 nan 8.300 nan 0.000 0.467 317 E N 0.862 121.184 120.200 0.204 0.000 2.207 317 E HA 0.807 5.157 4.350 -0.001 0.000 0.270 317 E C -1.460 175.331 176.600 0.318 0.000 0.927 317 E CA -1.202 55.278 56.400 0.134 0.000 0.799 317 E CB 2.083 31.850 29.700 0.111 0.000 1.172 317 E HN 1.047 nan 8.360 nan 0.000 0.404 318 A N 1.896 124.836 122.820 0.199 0.000 2.604 318 A HA 0.444 4.763 4.320 -0.001 0.000 0.295 318 A C -1.274 176.332 177.584 0.036 0.000 1.067 318 A CA -0.620 51.579 52.037 0.271 0.000 0.683 318 A CB 1.915 21.295 19.000 0.635 0.000 1.281 318 A HN 0.398 nan 8.150 nan 0.000 0.407 319 S N 0.742 116.483 115.700 0.068 0.000 2.438 319 S HA 0.661 5.131 4.470 -0.001 0.000 0.293 319 S C -0.409 174.162 174.600 -0.048 0.000 1.141 319 S CA -0.344 57.848 58.200 -0.014 0.000 1.080 319 S CB 0.081 63.300 63.200 0.030 0.000 0.978 319 S HN 1.136 nan 8.310 nan 0.000 0.479 320 V N 4.589 124.441 119.914 -0.105 0.000 3.113 320 V HA 0.640 4.759 4.120 -0.001 0.000 0.316 320 V C -1.269 174.866 176.094 0.068 0.000 1.125 320 V CA -0.961 61.306 62.300 -0.055 0.000 1.026 320 V CB 1.827 33.603 31.823 -0.077 0.000 1.080 320 V HN 0.857 nan 8.190 nan 0.000 0.444 321 Y N 0.485 120.765 120.300 -0.034 0.000 2.361 321 Y HA 0.703 5.252 4.550 -0.001 0.000 0.328 321 Y C -0.971 174.946 175.900 0.028 0.000 1.044 321 Y CA -0.777 57.318 58.100 -0.009 0.000 1.085 321 Y CB 1.752 40.184 38.460 -0.047 0.000 1.194 321 Y HN 0.385 nan 8.280 nan 0.000 0.438 322 V N 7.317 126.858 119.914 -0.622 0.000 2.465 322 V HA 0.233 4.352 4.120 -0.001 0.000 0.279 322 V C -0.076 175.524 176.094 -0.823 0.000 1.045 322 V CA -0.685 61.342 62.300 -0.454 0.000 0.938 322 V CB 0.995 32.731 31.823 -0.145 0.000 0.986 322 V HN 0.648 nan 8.190 nan 0.000 0.467 323 L N 5.964 126.933 121.223 -0.423 0.000 2.453 323 L HA 0.182 4.521 4.340 -0.001 0.000 0.272 323 L C 0.868 177.628 176.870 -0.183 0.000 1.182 323 L CA 0.654 55.350 54.840 -0.240 0.000 0.858 323 L CB 0.050 42.070 42.059 -0.064 0.000 1.120 323 L HN 0.566 nan 8.230 nan 0.000 0.474 324 K N 2.760 123.101 120.400 -0.099 0.000 2.276 324 K HA -0.013 4.306 4.320 -0.001 0.000 0.259 324 K C 0.967 177.508 176.600 -0.098 0.000 1.001 324 K CA -0.364 55.876 56.287 -0.079 0.000 0.927 324 K CB 0.584 33.076 32.500 -0.014 0.000 0.969 324 K HN 0.415 nan 8.250 nan 0.000 0.490 325 K N 1.672 121.993 120.400 -0.131 0.000 2.113 325 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 325 K C 1.284 177.784 176.600 -0.167 0.000 1.047 325 K CA 1.927 58.083 56.287 -0.219 0.000 0.928 325 K CB 0.140 32.487 32.500 -0.255 0.000 0.716 325 K HN 0.462 nan 8.250 nan 0.000 0.446 326 E N 0.694 120.838 120.200 -0.093 0.000 2.072 326 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 326 E C 1.249 177.825 176.600 -0.040 0.000 0.985 326 E CA 1.470 57.836 56.400 -0.056 0.000 0.801 326 E CB -0.007 29.676 29.700 -0.029 0.000 0.750 326 E HN 0.417 nan 8.360 nan 0.000 0.452 327 E N -0.275 119.909 120.200 -0.028 0.000 2.526 327 E HA 0.057 4.406 4.350 -0.001 0.000 0.198 327 E C 0.761 177.345 176.600 -0.027 0.000 1.091 327 E CA 0.348 56.743 56.400 -0.009 0.000 0.880 327 E CB -0.018 29.701 29.700 0.032 0.000 0.873 327 E HN 0.404 nan 8.360 nan 0.000 0.527 328 G N 0.668 109.434 108.800 -0.056 0.000 2.175 328 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 328 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 328 G C 0.632 175.487 174.900 -0.076 0.000 0.982 328 G CA -0.283 44.781 45.100 -0.060 0.000 0.641 328 G HN 0.535 nan 8.290 nan 0.000 0.527 329 G N -0.347 108.398 108.800 -0.092 0.000 2.583 329 G HA2 0.472 4.432 3.960 -0.001 0.000 0.275 329 G HA3 0.472 4.432 3.960 -0.001 0.000 0.275 329 G C 0.602 175.438 174.900 -0.107 0.000 1.342 329 G CA -0.088 44.959 45.100 -0.088 0.000 1.030 329 G HN 0.604 nan 8.290 nan 0.000 0.520 330 R N -1.512 118.956 120.500 -0.054 0.000 2.924 330 R HA 0.057 4.397 4.340 -0.001 0.000 0.272 330 R C 1.202 177.450 176.300 -0.087 0.000 1.012 330 R CA 0.016 56.117 56.100 0.000 0.000 1.171 330 R CB 0.199 30.515 30.300 0.027 0.000 1.086 330 R HN 0.667 nan 8.270 nan 0.000 0.489 331 H N -0.800 118.260 119.070 -0.017 0.000 2.516 331 H HA 0.053 4.609 4.556 -0.001 0.000 0.284 331 H C 0.558 175.870 175.328 -0.026 0.000 0.999 331 H CA 1.082 57.119 56.048 -0.018 0.000 1.303 331 H CB 0.802 30.558 29.762 -0.010 0.000 1.452 331 H HN 0.600 nan 8.280 nan 0.000 0.530 332 T N -1.511 113.094 114.554 0.084 0.000 2.762 332 T HA 0.583 4.932 4.350 -0.001 0.000 0.272 332 T C 0.791 175.457 174.700 -0.056 0.000 0.982 332 T CA -0.660 61.446 62.100 0.010 0.000 1.013 332 T CB 1.857 70.739 68.868 0.023 0.000 1.309 332 T HN 0.161 nan 8.240 nan 0.000 0.572 333 G N -0.576 108.137 108.800 -0.145 0.000 2.642 333 G HA2 0.729 4.688 3.960 -0.001 0.000 0.291 333 G HA3 0.729 4.688 3.960 -0.001 0.000 0.291 333 G C -1.244 173.419 174.900 -0.395 0.000 1.345 333 G CA -1.140 43.770 45.100 -0.316 0.000 1.043 333 G HN 0.887 nan 8.290 nan 0.000 0.528 334 F N -2.841 116.671 119.950 -0.730 0.000 2.685 334 F HA 0.840 5.366 4.527 -0.001 0.000 0.315 334 F C -1.656 173.549 175.800 -0.991 0.000 1.126 334 F CA -1.974 55.523 58.000 -0.838 0.000 0.950 334 F CB 1.279 39.737 39.000 -0.902 0.000 1.360 334 F HN 0.379 nan 8.300 nan 0.000 0.469 335 F N -0.649 119.357 119.950 0.093 0.000 2.691 335 F HA 0.680 5.206 4.527 -0.001 0.000 0.334 335 F C 0.367 176.257 175.800 0.150 0.000 1.107 335 F CA -1.568 56.458 58.000 0.042 0.000 0.991 335 F CB 0.962 39.967 39.000 0.008 0.000 1.400 335 F HN 0.531 nan 8.300 nan 0.000 0.503 336 S N 0.167 116.038 115.700 0.286 0.000 2.559 336 S HA 0.336 4.806 4.470 -0.001 0.000 0.282 336 S C 1.024 175.737 174.600 0.189 0.000 1.336 336 S CA 1.100 59.405 58.200 0.174 0.000 1.037 336 S CB 0.108 63.377 63.200 0.114 0.000 0.853 336 S HN 1.238 nan 8.310 nan 0.000 0.523 337 G N 0.993 109.874 108.800 0.135 0.000 2.258 337 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.233 337 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.233 337 G C 0.064 175.065 174.900 0.168 0.000 1.006 337 G CA 0.101 45.276 45.100 0.125 0.000 0.620 337 G HN 0.783 nan 8.290 nan 0.000 0.511 338 Y N 2.540 122.871 120.300 0.053 0.000 2.895 338 Y HA 0.303 4.852 4.550 -0.001 0.000 0.334 338 Y C 0.929 176.809 175.900 -0.034 0.000 1.261 338 Y CA 0.528 58.618 58.100 -0.017 0.000 1.560 338 Y CB 0.291 38.667 38.460 -0.140 0.000 1.253 338 Y HN 0.414 nan 8.280 nan 0.000 0.582 339 R N 8.515 128.870 120.500 -0.243 0.000 2.494 339 R HA 0.393 4.732 4.340 -0.001 0.000 0.284 339 R C -2.826 173.242 176.300 -0.386 0.000 1.525 339 R CA -1.623 54.337 56.100 -0.235 0.000 1.460 339 R CB 0.537 30.803 30.300 -0.056 0.000 1.134 339 R HN 0.489 nan 8.270 nan 0.000 0.592 340 P HA 0.308 nan 4.420 nan 0.000 0.338 340 P C -1.199 175.933 177.300 -0.280 0.000 1.273 340 P CA -0.553 62.216 63.100 -0.552 0.000 0.778 340 P CB 0.984 32.126 31.700 -0.930 0.000 1.452 341 Q N -0.416 119.194 119.800 -0.315 0.000 2.322 341 Q HA 0.460 4.799 4.340 -0.001 0.000 0.265 341 Q C -1.121 174.765 176.000 -0.189 0.000 0.985 341 Q CA -0.171 55.605 55.803 -0.044 0.000 0.849 341 Q CB 1.032 29.889 28.738 0.197 0.000 1.274 341 Q HN 0.353 nan 8.270 nan 0.000 0.449 342 F N 2.243 122.323 119.950 0.218 0.000 2.388 342 F HA 0.312 4.839 4.527 -0.001 0.000 0.358 342 F C -0.404 175.514 175.800 0.196 0.000 1.122 342 F CA -0.862 57.247 58.000 0.181 0.000 1.056 342 F CB 0.726 39.797 39.000 0.118 0.000 1.155 342 F HN 0.329 nan 8.300 nan 0.000 0.461 343 Y N 3.385 123.653 120.300 -0.053 0.000 2.367 343 Y HA 0.366 4.915 4.550 -0.001 0.000 0.342 343 Y C -0.611 175.185 175.900 -0.174 0.000 0.979 343 Y CA -1.439 56.641 58.100 -0.033 0.000 1.161 343 Y CB 0.414 38.866 38.460 -0.013 0.000 1.155 343 Y HN 0.392 nan 8.280 nan 0.000 0.503 344 F N 4.445 124.506 119.950 0.186 0.000 2.363 344 F HA 0.449 4.976 4.527 -0.001 0.000 0.366 344 F C 0.707 176.551 175.800 0.074 0.000 1.083 344 F CA -0.788 57.286 58.000 0.123 0.000 1.176 344 F CB 0.403 39.420 39.000 0.028 0.000 1.432 344 F HN 0.589 nan 8.300 nan 0.000 0.482 345 R N -0.763 119.866 120.500 0.214 0.000 2.376 345 R HA -0.249 4.090 4.340 -0.001 0.000 0.082 345 R C 1.675 178.043 176.300 0.113 0.000 0.917 345 R CA 1.895 58.077 56.100 0.138 0.000 1.718 345 R CB -1.478 28.889 30.300 0.111 0.000 0.497 345 R HN 0.531 nan 8.270 nan 0.000 0.695 346 T N -1.618 112.986 114.554 0.083 0.000 3.015 346 T HA 0.092 4.441 4.350 -0.001 0.000 0.250 346 T C 1.056 175.761 174.700 0.008 0.000 1.057 346 T CA 0.788 62.919 62.100 0.052 0.000 1.066 346 T CB 0.198 69.086 68.868 0.033 0.000 0.959 346 T HN 0.615 nan 8.240 nan 0.000 0.488 347 T N 1.086 115.642 114.554 0.003 0.000 2.729 347 T HA 0.383 4.732 4.350 -0.001 0.000 0.298 347 T C -0.886 173.609 174.700 -0.341 0.000 1.013 347 T CA -0.277 61.774 62.100 -0.083 0.000 0.957 347 T CB 0.883 69.755 68.868 0.008 0.000 1.130 347 T HN 0.267 nan 8.240 nan 0.000 0.526 348 D N 0.186 120.352 120.400 -0.390 0.000 2.354 348 D HA 0.407 5.046 4.640 -0.001 0.000 0.230 348 D C -1.494 174.692 176.300 -0.190 0.000 1.361 348 D CA -0.452 53.124 54.000 -0.707 0.000 0.992 348 D CB 0.870 41.166 40.800 -0.839 0.000 1.409 348 D HN 0.473 nan 8.370 nan 0.000 0.573 349 V N 2.456 122.390 119.914 0.032 0.000 2.769 349 V HA 0.606 4.725 4.120 -0.001 0.000 0.312 349 V C 0.442 176.698 176.094 0.270 0.000 1.061 349 V CA -0.610 61.773 62.300 0.139 0.000 0.931 349 V CB 2.200 34.124 31.823 0.168 0.000 1.010 349 V HN 0.583 nan 8.190 nan 0.000 0.433 350 T N 2.823 117.489 114.554 0.186 0.000 2.882 350 T HA 0.712 5.062 4.350 -0.001 0.000 0.287 350 T C 0.222 175.040 174.700 0.197 0.000 0.992 350 T CA 0.003 62.232 62.100 0.215 0.000 1.076 350 T CB 1.385 70.312 68.868 0.097 0.000 0.961 350 T HN 1.097 nan 8.240 nan 0.000 0.490 351 G N 0.475 109.445 108.800 0.283 0.000 2.660 351 G HA2 0.606 4.565 3.960 -0.001 0.000 0.290 351 G HA3 0.606 4.565 3.960 -0.001 0.000 0.290 351 G C -1.238 173.712 174.900 0.084 0.000 1.432 351 G CA -0.756 44.365 45.100 0.035 0.000 0.807 351 G HN 0.812 nan 8.290 nan 0.000 0.485 352 V N -1.135 118.752 119.914 -0.045 0.000 2.555 352 V HA 0.783 4.903 4.120 -0.001 0.000 0.302 352 V C 0.198 176.247 176.094 -0.075 0.000 1.038 352 V CA -1.079 61.204 62.300 -0.029 0.000 0.887 352 V CB 1.222 33.033 31.823 -0.019 0.000 0.991 352 V HN 0.625 nan 8.190 nan 0.000 0.434 353 V N 3.348 123.223 119.914 -0.064 0.000 2.649 353 V HA 0.439 4.558 4.120 -0.001 0.000 0.292 353 V C 0.056 176.086 176.094 -0.107 0.000 1.055 353 V CA -0.065 62.119 62.300 -0.194 0.000 1.023 353 V CB 1.286 32.919 31.823 -0.317 0.000 0.992 353 V HN 1.003 nan 8.190 nan 0.000 0.480 354 Q N 3.983 123.717 119.800 -0.110 0.000 2.558 354 Q HA 0.444 4.783 4.340 -0.001 0.000 0.252 354 Q C -0.968 175.067 176.000 0.057 0.000 1.015 354 Q CA -0.205 55.595 55.803 -0.005 0.000 0.720 354 Q CB 0.870 29.611 28.738 0.006 0.000 1.215 354 Q HN 0.717 nan 8.270 nan 0.000 0.500 355 L N 5.626 126.886 121.223 0.062 0.000 2.499 355 L HA 0.291 4.630 4.340 -0.001 0.000 0.273 355 L C -1.661 175.278 176.870 0.115 0.000 1.195 355 L CA -1.237 53.677 54.840 0.123 0.000 0.882 355 L CB 0.084 42.199 42.059 0.093 0.000 1.133 355 L HN 0.470 nan 8.230 nan 0.000 0.483 356 P HA 0.310 nan 4.420 nan 0.000 0.279 356 P C -2.673 174.671 177.300 0.073 0.000 1.276 356 P CA -1.971 61.187 63.100 0.096 0.000 0.801 356 P CB -0.197 31.566 31.700 0.104 0.000 1.127 357 P HA 0.134 nan 4.420 nan 0.000 0.267 357 P C 0.973 178.299 177.300 0.043 0.000 1.205 357 P CA 1.175 64.301 63.100 0.045 0.000 0.765 357 P CB -0.205 31.517 31.700 0.036 0.000 0.828 358 G N 1.365 110.188 108.800 0.038 0.000 2.279 358 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.223 358 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.223 358 G C -0.140 174.781 174.900 0.034 0.000 1.015 358 G CA -0.180 44.940 45.100 0.032 0.000 0.621 358 G HN 0.550 nan 8.290 nan 0.000 0.506 359 V N 1.387 121.328 119.914 0.045 0.000 2.347 359 V HA 0.537 4.657 4.120 -0.001 0.000 0.280 359 V C 0.812 176.935 176.094 0.048 0.000 1.021 359 V CA 0.218 62.544 62.300 0.042 0.000 0.847 359 V CB 1.360 33.222 31.823 0.065 0.000 0.990 359 V HN 0.465 nan 8.190 nan 0.000 0.444 360 E N 3.950 124.175 120.200 0.041 0.000 2.372 360 E HA 0.327 4.677 4.350 -0.001 0.000 0.201 360 E C 0.328 177.017 176.600 0.147 0.000 0.938 360 E CA 0.194 56.650 56.400 0.093 0.000 0.944 360 E CB 1.110 30.863 29.700 0.088 0.000 0.937 360 E HN 0.662 nan 8.360 nan 0.000 0.495 361 M N 0.609 120.192 119.600 -0.027 0.000 2.520 361 M HA 0.386 4.866 4.480 -0.001 0.000 0.280 361 M C -2.117 173.916 176.300 -0.445 0.000 1.232 361 M CA -0.736 54.375 55.300 -0.314 0.000 0.892 361 M CB 2.238 34.698 32.600 -0.234 0.000 1.728 361 M HN -0.246 nan 8.290 nan 0.000 0.475 362 V N 3.778 123.210 119.914 -0.804 0.000 2.588 362 V HA 0.578 4.697 4.120 -0.001 0.000 0.304 362 V C -0.575 175.100 176.094 -0.699 0.000 1.042 362 V CA -0.536 61.311 62.300 -0.754 0.000 0.877 362 V CB 1.892 33.063 31.823 -1.088 0.000 0.996 362 V HN 0.961 nan 8.190 nan 0.000 0.425 363 M N 5.000 124.370 119.600 -0.382 0.000 2.664 363 M HA 0.565 5.045 4.480 -0.001 0.000 0.314 363 M C -2.732 173.459 176.300 -0.182 0.000 1.200 363 M CA -1.984 53.160 55.300 -0.259 0.000 0.916 363 M CB 1.909 34.401 32.600 -0.179 0.000 1.717 363 M HN 0.296 nan 8.290 nan 0.000 0.470 364 P HA 0.047 nan 4.420 nan 0.000 0.265 364 P C 0.768 177.979 177.300 -0.149 0.000 1.187 364 P CA 1.107 64.124 63.100 -0.137 0.000 0.766 364 P CB 0.403 32.036 31.700 -0.113 0.000 0.820 365 G N 1.414 110.070 108.800 -0.239 0.000 2.241 365 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.244 365 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.244 365 G C 0.072 174.918 174.900 -0.090 0.000 0.998 365 G CA -0.074 44.938 45.100 -0.146 0.000 0.621 365 G HN 0.519 nan 8.290 nan 0.000 0.519 366 D N 0.966 121.286 120.400 -0.134 0.000 2.378 366 D HA 0.377 5.016 4.640 -0.001 0.000 0.238 366 D C 0.529 176.843 176.300 0.024 0.000 1.180 366 D CA 0.310 54.282 54.000 -0.046 0.000 0.895 366 D CB 0.259 41.013 40.800 -0.077 0.000 1.192 366 D HN 0.454 nan 8.370 nan 0.000 0.438 367 N N -0.087 118.666 118.700 0.089 0.000 2.372 367 N HA 0.486 5.225 4.740 -0.001 0.000 0.285 367 N C -1.165 174.388 175.510 0.072 0.000 1.008 367 N CA -0.579 52.549 53.050 0.130 0.000 0.880 367 N CB 1.780 40.356 38.487 0.148 0.000 1.239 367 N HN 0.030 nan 8.380 nan 0.000 0.484 368 V N 0.533 120.476 119.914 0.048 0.000 3.182 368 V HA 0.565 4.684 4.120 -0.001 0.000 0.308 368 V C -0.474 175.580 176.094 -0.066 0.000 1.240 368 V CA -0.688 61.631 62.300 0.032 0.000 1.063 368 V CB 2.310 34.204 31.823 0.118 0.000 1.076 368 V HN 0.550 nan 8.190 nan 0.000 0.446 369 T N 2.982 117.513 114.554 -0.038 0.000 2.949 369 T HA 0.764 5.113 4.350 -0.001 0.000 0.300 369 T C -1.149 173.565 174.700 0.024 0.000 0.988 369 T CA -0.209 61.836 62.100 -0.091 0.000 0.993 369 T CB 0.796 69.672 68.868 0.013 0.000 0.984 369 T HN 0.692 nan 8.240 nan 0.000 0.442 370 F N -0.568 119.457 119.950 0.124 0.000 2.643 370 F HA 0.832 5.358 4.527 -0.001 0.000 0.314 370 F C 0.087 175.899 175.800 0.019 0.000 1.096 370 F CA -1.499 56.552 58.000 0.086 0.000 0.953 370 F CB 0.277 39.352 39.000 0.124 0.000 1.345 370 F HN 0.426 nan 8.300 nan 0.000 0.468 371 T N -0.347 114.396 114.554 0.315 0.000 2.899 371 T HA 0.785 5.134 4.350 -0.001 0.000 0.284 371 T C -0.716 173.964 174.700 -0.033 0.000 1.004 371 T CA -0.659 61.475 62.100 0.056 0.000 1.043 371 T CB 1.634 70.502 68.868 0.000 0.000 1.013 371 T HN 0.716 nan 8.240 nan 0.000 0.518 372 V N 0.927 120.585 119.914 -0.427 0.000 2.888 372 V HA 0.562 4.681 4.120 -0.001 0.000 0.309 372 V C -0.679 175.100 176.094 -0.525 0.000 1.114 372 V CA -0.880 61.091 62.300 -0.549 0.000 0.940 372 V CB 2.023 33.325 31.823 -0.867 0.000 1.021 372 V HN 1.069 nan 8.190 nan 0.000 0.426 373 E N 3.321 123.332 120.200 -0.314 0.000 2.224 373 E HA 0.687 5.036 4.350 -0.001 0.000 0.265 373 E C -1.745 174.761 176.600 -0.156 0.000 0.878 373 E CA -0.563 55.730 56.400 -0.178 0.000 0.759 373 E CB 1.769 31.407 29.700 -0.102 0.000 1.164 373 E HN 0.579 nan 8.360 nan 0.000 0.414 374 L N 4.362 125.526 121.223 -0.098 0.000 2.332 374 L HA 0.470 4.809 4.340 -0.001 0.000 0.269 374 L C 1.682 178.535 176.870 -0.028 0.000 1.016 374 L CA -0.612 54.188 54.840 -0.067 0.000 0.809 374 L CB 0.953 42.988 42.059 -0.041 0.000 1.280 374 L HN 0.660 nan 8.230 nan 0.000 0.447 375 I N -2.123 118.443 120.570 -0.007 0.000 2.353 375 I HA 0.007 4.176 4.170 -0.001 0.000 0.248 375 I C 0.421 176.531 176.117 -0.012 0.000 1.119 375 I CA 1.177 62.474 61.300 -0.004 0.000 1.417 375 I CB -0.342 37.662 38.000 0.008 0.000 1.078 375 I HN 0.459 nan 8.210 nan 0.000 0.421 376 K N 1.307 121.698 120.400 -0.015 0.000 2.328 376 K HA 0.533 4.853 4.320 -0.001 0.000 0.246 376 K C -2.643 173.927 176.600 -0.049 0.000 0.955 376 K CA -2.058 54.211 56.287 -0.029 0.000 0.817 376 K CB 1.579 34.063 32.500 -0.026 0.000 1.208 376 K HN -0.143 nan 8.250 nan 0.000 0.432 377 P HA 0.180 nan 4.420 nan 0.000 0.272 377 P C -0.923 176.300 177.300 -0.128 0.000 1.223 377 P CA -0.430 62.613 63.100 -0.095 0.000 0.784 377 P CB 0.706 32.344 31.700 -0.104 0.000 0.923 378 V N 0.703 120.509 119.914 -0.181 0.000 3.049 378 V HA 0.569 4.688 4.120 -0.001 0.000 0.309 378 V C -0.245 175.698 176.094 -0.252 0.000 1.148 378 V CA -1.234 60.922 62.300 -0.241 0.000 0.990 378 V CB 2.101 33.686 31.823 -0.396 0.000 1.039 378 V HN 0.605 nan 8.190 nan 0.000 0.430 379 A N 4.502 127.191 122.820 -0.218 0.000 2.489 379 A HA 0.583 4.902 4.320 -0.001 0.000 0.289 379 A C -0.458 177.000 177.584 -0.210 0.000 1.216 379 A CA 0.357 52.292 52.037 -0.169 0.000 0.883 379 A CB -0.689 18.236 19.000 -0.126 0.000 1.110 379 A HN 0.682 nan 8.150 nan 0.000 0.523 380 L N 2.571 123.715 121.223 -0.132 0.000 2.333 380 L HA 0.713 5.052 4.340 -0.001 0.000 0.269 380 L C 0.141 176.961 176.870 -0.084 0.000 1.010 380 L CA -0.590 54.131 54.840 -0.198 0.000 0.818 380 L CB 2.039 43.915 42.059 -0.305 0.000 1.306 380 L HN 0.913 nan 8.230 nan 0.000 0.430 381 E N 0.433 120.566 120.200 -0.111 0.000 2.363 381 E HA 0.323 4.672 4.350 -0.001 0.000 0.281 381 E C -1.444 175.132 176.600 -0.040 0.000 0.953 381 E CA -0.946 55.418 56.400 -0.059 0.000 0.778 381 E CB 1.713 31.397 29.700 -0.027 0.000 1.220 381 E HN 0.420 nan 8.360 nan 0.000 0.431 382 E N 0.267 120.454 120.200 -0.022 0.000 2.442 382 E HA 0.217 4.567 4.350 -0.001 0.000 0.262 382 E C 0.941 177.562 176.600 0.035 0.000 1.004 382 E CA 2.197 58.605 56.400 0.014 0.000 0.928 382 E CB 0.449 30.160 29.700 0.017 0.000 0.937 382 E HN 0.844 nan 8.360 nan 0.000 0.446 383 G N 2.702 111.540 108.800 0.063 0.000 2.268 383 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.240 383 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.240 383 G C 0.036 174.987 174.900 0.085 0.000 1.010 383 G CA 0.106 45.246 45.100 0.066 0.000 0.618 383 G HN 0.516 nan 8.290 nan 0.000 0.516 384 L N 2.789 124.071 121.223 0.099 0.000 2.615 384 L HA 0.515 4.854 4.340 -0.001 0.000 0.271 384 L C 0.945 177.974 176.870 0.265 0.000 1.183 384 L CA 0.055 54.986 54.840 0.152 0.000 0.933 384 L CB -0.015 42.124 42.059 0.133 0.000 1.199 384 L HN 0.387 nan 8.230 nan 0.000 0.487 385 R N 4.259 124.872 120.500 0.189 0.000 2.577 385 R HA 0.626 4.965 4.340 -0.001 0.000 0.269 385 R C -0.777 175.661 176.300 0.231 0.000 1.084 385 R CA 0.011 56.186 56.100 0.125 0.000 1.163 385 R CB 0.694 30.997 30.300 0.005 0.000 1.100 385 R HN 0.759 nan 8.270 nan 0.000 0.547 386 F N -1.634 118.278 119.950 -0.063 0.000 3.122 386 F HA 0.726 5.253 4.527 -0.001 0.000 0.325 386 F C -1.929 173.788 175.800 -0.137 0.000 1.162 386 F CA -1.201 56.666 58.000 -0.221 0.000 0.876 386 F CB 0.882 39.483 39.000 -0.665 0.000 1.429 386 F HN 0.546 nan 8.300 nan 0.000 0.484 387 A N 0.667 123.534 122.820 0.078 0.000 2.556 387 A HA 0.885 5.205 4.320 -0.001 0.000 0.294 387 A C -1.729 175.872 177.584 0.027 0.000 1.091 387 A CA -0.869 51.143 52.037 -0.041 0.000 0.704 387 A CB 1.566 20.494 19.000 -0.121 0.000 1.300 387 A HN 0.780 nan 8.150 nan 0.000 0.406 388 I N 0.797 121.308 120.570 -0.099 0.000 2.569 388 I HA 0.715 4.884 4.170 -0.001 0.000 0.296 388 I C 0.120 176.076 176.117 -0.268 0.000 1.028 388 I CA -0.543 60.615 61.300 -0.236 0.000 1.082 388 I CB 2.198 40.065 38.000 -0.222 0.000 1.264 388 I HN 0.885 nan 8.210 nan 0.000 0.429 389 R N 2.984 123.301 120.500 -0.305 0.000 2.710 389 R HA 0.565 4.904 4.340 -0.001 0.000 0.270 389 R C -1.549 174.654 176.300 -0.162 0.000 1.021 389 R CA -0.934 55.024 56.100 -0.236 0.000 0.889 389 R CB 1.747 31.846 30.300 -0.335 0.000 1.243 389 R HN 0.471 nan 8.270 nan 0.000 0.464 390 E N 1.127 121.271 120.200 -0.093 0.000 2.376 390 E HA 0.256 4.606 4.350 -0.001 0.000 0.236 390 E C -0.493 176.094 176.600 -0.022 0.000 0.962 390 E CA -0.265 56.109 56.400 -0.042 0.000 0.768 390 E CB 1.400 31.107 29.700 0.012 0.000 1.236 390 E HN 0.947 nan 8.360 nan 0.000 0.431 391 G N 1.626 110.419 108.800 -0.013 0.000 2.531 391 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.283 391 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.283 391 G C 0.894 175.790 174.900 -0.007 0.000 1.068 391 G CA 0.216 45.320 45.100 0.007 0.000 1.273 391 G HN 0.892 nan 8.290 nan 0.000 0.532 392 G N 0.260 109.053 108.800 -0.012 0.000 2.413 392 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.259 392 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.259 392 G C 0.917 175.758 174.900 -0.098 0.000 1.003 392 G CA 1.420 46.492 45.100 -0.047 0.000 0.629 392 G HN 1.382 nan 8.290 nan 0.000 0.548 393 R N 2.065 122.521 120.500 -0.072 0.000 2.248 393 R HA 0.347 4.687 4.340 -0.001 0.000 0.328 393 R C -0.298 175.938 176.300 -0.107 0.000 1.067 393 R CA 0.292 56.351 56.100 -0.068 0.000 0.924 393 R CB -0.129 30.155 30.300 -0.026 0.000 1.013 393 R HN 0.198 nan 8.270 nan 0.000 0.454 394 T N 4.284 118.763 114.554 -0.125 0.000 2.853 394 T HA 0.062 4.411 4.350 -0.001 0.000 0.298 394 T C 1.414 176.059 174.700 -0.092 0.000 0.978 394 T CA -0.248 61.766 62.100 -0.143 0.000 1.152 394 T CB 0.916 69.703 68.868 -0.134 0.000 0.914 394 T HN 0.592 nan 8.240 nan 0.000 0.539 395 V N 0.802 120.661 119.914 -0.092 0.000 3.612 395 V HA 0.649 4.769 4.120 -0.001 0.000 0.268 395 V C 0.734 176.795 176.094 -0.055 0.000 1.365 395 V CA 0.650 62.915 62.300 -0.058 0.000 1.044 395 V CB -0.052 31.754 31.823 -0.029 0.000 0.820 395 V HN 0.910 nan 8.190 nan 0.000 0.444 396 G N -0.826 107.940 108.800 -0.056 0.000 2.663 396 G HA2 0.861 4.820 3.960 -0.001 0.000 0.299 396 G HA3 0.861 4.820 3.960 -0.001 0.000 0.299 396 G C -1.509 173.364 174.900 -0.045 0.000 1.372 396 G CA -0.310 44.771 45.100 -0.031 0.000 0.781 396 G HN 1.283 nan 8.290 nan 0.000 0.491 397 A N -1.343 121.446 122.820 -0.051 0.000 2.547 397 A HA 0.912 5.231 4.320 -0.001 0.000 0.298 397 A C -0.171 177.216 177.584 -0.328 0.000 1.062 397 A CA 0.432 52.350 52.037 -0.198 0.000 0.748 397 A CB 1.313 20.245 19.000 -0.114 0.000 1.288 397 A HN 2.262 nan 8.150 nan 0.000 0.396 398 G N -0.566 107.713 108.800 -0.868 0.000 2.870 398 G HA2 0.918 4.877 3.960 -0.001 0.000 0.299 398 G HA3 0.918 4.877 3.960 -0.001 0.000 0.299 398 G C -0.841 173.511 174.900 -0.914 0.000 1.324 398 G CA 0.100 44.735 45.100 -0.775 0.000 0.808 398 G HN 2.221 nan 8.290 nan 0.000 0.535 399 V N -2.213 117.556 119.914 -0.242 0.000 2.971 399 V HA 0.776 4.895 4.120 -0.001 0.000 0.309 399 V C -0.392 175.944 176.094 0.404 0.000 1.130 399 V CA -1.014 61.356 62.300 0.117 0.000 0.964 399 V CB 1.479 33.326 31.823 0.041 0.000 1.029 399 V HN 0.789 nan 8.190 nan 0.000 0.427 400 V N 4.054 124.223 119.914 0.426 0.000 2.521 400 V HA 0.293 4.412 4.120 -0.001 0.000 0.286 400 V C 1.684 177.898 176.094 0.200 0.000 1.034 400 V CA 0.910 63.392 62.300 0.303 0.000 1.045 400 V CB 0.674 32.530 31.823 0.055 0.000 0.974 400 V HN 1.227 nan 8.190 nan 0.000 0.480 401 T N 1.051 115.732 114.554 0.212 0.000 2.990 401 T HA 0.268 4.617 4.350 -0.001 0.000 0.249 401 T C 0.391 175.153 174.700 0.104 0.000 1.039 401 T CA -0.047 62.134 62.100 0.134 0.000 1.036 401 T CB 0.273 69.214 68.868 0.121 0.000 0.994 401 T HN 0.497 nan 8.240 nan 0.000 0.489 402 K N 0.515 120.993 120.400 0.130 0.000 2.561 402 K HA 0.501 4.820 4.320 -0.001 0.000 0.254 402 K C -1.853 174.798 176.600 0.084 0.000 0.942 402 K CA -0.868 55.467 56.287 0.080 0.000 0.818 402 K CB 1.586 34.128 32.500 0.070 0.000 1.306 402 K HN -0.010 nan 8.250 nan 0.000 0.435 403 I N 6.517 127.079 120.570 -0.013 0.000 2.365 403 I HA 0.184 4.354 4.170 -0.001 0.000 0.291 403 I C 0.823 176.900 176.117 -0.067 0.000 1.004 403 I CA -0.144 61.097 61.300 -0.098 0.000 1.311 403 I CB 1.036 38.828 38.000 -0.348 0.000 1.401 403 I HN 0.760 nan 8.210 nan 0.000 0.491 404 L N 3.784 124.994 121.223 -0.021 0.000 2.435 404 L HA 0.309 4.649 4.340 -0.001 0.000 0.195 404 L C 0.737 177.612 176.870 0.008 0.000 1.072 404 L CA 0.275 55.114 54.840 -0.001 0.000 0.833 404 L CB 0.076 42.146 42.059 0.018 0.000 1.081 404 L HN 0.533 nan 8.230 nan 0.000 0.485 405 E N 0.000 120.225 120.200 0.042 0.000 2.725 405 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 405 E CA 0.000 56.457 56.400 0.095 0.000 0.976 405 E CB 0.000 29.735 29.700 0.059 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440