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 1ws3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.562 177.584 -0.037 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 V N 3.821 123.700 119.914 -0.059 0.000 2.326 3 V HA 0.086 4.206 4.120 0.000 0.000 0.249 3 V C 1.241 177.274 176.094 -0.102 0.000 1.114 3 V CA 0.215 62.445 62.300 -0.117 0.000 1.028 3 V CB 0.091 31.802 31.823 -0.185 0.000 1.170 3 V HN 0.868 nan 8.190 nan 0.000 0.494 4 K N 3.138 123.489 120.400 -0.082 0.000 2.288 4 K HA 0.221 4.541 4.320 0.000 0.000 0.201 4 K C 0.653 177.210 176.600 -0.072 0.000 1.048 4 K CA 0.966 57.215 56.287 -0.062 0.000 0.956 4 K CB 0.362 32.835 32.500 -0.046 0.000 0.746 4 K HN 0.670 nan 8.250 nan 0.000 0.461 5 A N 0.313 123.069 122.820 -0.107 0.000 2.594 5 A HA 0.691 5.011 4.320 0.000 0.000 0.296 5 A C -1.805 175.683 177.584 -0.160 0.000 1.061 5 A CA -0.412 51.566 52.037 -0.099 0.000 0.689 5 A CB 1.781 20.740 19.000 -0.069 0.000 1.280 5 A HN 0.064 nan 8.150 nan 0.000 0.406 6 A N 1.410 124.156 122.820 -0.124 0.000 2.512 6 A HA 0.779 5.099 4.320 0.000 0.000 0.294 6 A C -0.756 176.850 177.584 0.037 0.000 1.054 6 A CA -0.499 51.461 52.037 -0.129 0.000 0.756 6 A CB 1.108 19.853 19.000 -0.425 0.000 1.293 6 A HN 0.982 nan 8.150 nan 0.000 0.395 7 R N 0.453 121.016 120.500 0.104 0.000 2.808 7 R HA 0.855 5.195 4.340 0.000 0.000 0.272 7 R C -1.259 175.174 176.300 0.222 0.000 0.995 7 R CA -0.755 55.414 56.100 0.115 0.000 0.917 7 R CB 2.031 32.340 30.300 0.017 0.000 1.217 7 R HN 1.050 nan 8.270 nan 0.000 0.471 8 Y N -1.978 118.331 120.300 0.015 0.000 2.656 8 Y HA 0.823 5.373 4.550 0.000 0.000 0.334 8 Y C -0.512 175.348 175.900 -0.068 0.000 1.179 8 Y CA -0.577 57.518 58.100 -0.008 0.000 1.050 8 Y CB 1.380 39.845 38.460 0.008 0.000 1.308 8 Y HN 0.845 nan 8.280 nan 0.000 0.456 9 G N 1.588 110.251 108.800 -0.227 0.000 2.399 9 G HA2 0.411 4.371 3.960 0.000 0.000 0.256 9 G HA3 0.411 4.371 3.960 0.000 0.000 0.256 9 G C -2.224 172.599 174.900 -0.128 0.000 1.236 9 G CA -1.132 43.769 45.100 -0.332 0.000 0.914 9 G HN 0.581 nan 8.290 nan 0.000 0.482 10 K N 0.733 121.042 120.400 -0.151 0.000 2.413 10 K HA 0.623 4.943 4.320 0.000 0.000 0.257 10 K C -1.494 175.058 176.600 -0.080 0.000 0.946 10 K CA -0.667 55.566 56.287 -0.090 0.000 0.823 10 K CB 1.636 34.081 32.500 -0.093 0.000 1.109 10 K HN 0.483 nan 8.250 nan 0.000 0.427 11 D N 1.836 122.208 120.400 -0.047 0.000 2.326 11 D HA 0.354 4.994 4.640 0.000 0.000 0.248 11 D C -0.486 175.805 176.300 -0.015 0.000 1.001 11 D CA 0.178 54.158 54.000 -0.034 0.000 0.961 11 D CB 0.770 41.556 40.800 -0.024 0.000 1.183 11 D HN 0.632 nan 8.370 nan 0.000 0.502 12 N N 0.698 119.396 118.700 -0.002 0.000 2.725 12 N HA -0.144 4.596 4.740 0.000 0.000 0.251 12 N C -0.886 174.642 175.510 0.030 0.000 1.031 12 N CA 0.290 53.352 53.050 0.021 0.000 0.720 12 N CB -1.213 37.287 38.487 0.022 0.000 0.930 12 N HN 0.109 nan 8.380 nan 0.000 0.543 13 V N 1.799 121.724 119.914 0.018 0.000 2.353 13 V HA 0.137 4.257 4.120 0.000 0.000 0.264 13 V C 1.060 177.206 176.094 0.087 0.000 1.049 13 V CA -0.461 61.852 62.300 0.021 0.000 0.896 13 V CB 0.610 32.384 31.823 -0.081 0.000 1.025 13 V HN 0.139 nan 8.190 nan 0.000 0.475 14 R N 4.005 124.590 120.500 0.141 0.000 2.389 14 R HA 0.633 4.973 4.340 0.000 0.000 0.295 14 R C -0.997 175.464 176.300 0.267 0.000 1.075 14 R CA -0.461 55.748 56.100 0.182 0.000 1.005 14 R CB 0.980 31.367 30.300 0.145 0.000 0.987 14 R HN 0.412 nan 8.270 nan 0.000 0.452 15 V N 3.485 123.554 119.914 0.259 0.000 2.709 15 V HA 0.299 4.419 4.120 0.000 0.000 0.308 15 V C -1.322 174.938 176.094 0.276 0.000 1.062 15 V CA -0.976 61.504 62.300 0.300 0.000 0.901 15 V CB 1.698 33.660 31.823 0.232 0.000 1.003 15 V HN 0.722 nan 8.190 nan 0.000 0.425 16 Y N 4.013 124.383 120.300 0.117 0.000 2.425 16 Y HA 0.757 5.307 4.550 0.000 0.000 0.344 16 Y C -0.567 175.366 175.900 0.054 0.000 0.969 16 Y CA -0.948 57.206 58.100 0.090 0.000 1.052 16 Y CB 1.810 40.311 38.460 0.069 0.000 1.215 16 Y HN 0.629 nan 8.280 nan 0.000 0.451 17 K N 6.056 126.149 120.400 -0.511 0.000 2.535 17 K HA 0.601 4.921 4.320 0.000 0.000 0.250 17 K C -2.362 173.952 176.600 -0.478 0.000 0.948 17 K CA -0.798 55.289 56.287 -0.333 0.000 0.796 17 K CB 2.046 34.465 32.500 -0.135 0.000 1.216 17 K HN 0.635 nan 8.250 nan 0.000 0.432 18 V N 4.490 124.230 119.914 -0.290 0.000 2.532 18 V HA 0.409 4.529 4.120 0.000 0.000 0.295 18 V C -1.059 175.064 176.094 0.049 0.000 1.041 18 V CA -0.333 61.881 62.300 -0.143 0.000 0.926 18 V CB 1.441 33.272 31.823 0.012 0.000 0.992 18 V HN 0.893 nan 8.190 nan 0.000 0.457 19 H N 6.014 125.084 119.070 -0.001 0.000 2.505 19 H HA 0.508 5.064 4.556 0.000 0.000 0.338 19 H C -1.079 174.278 175.328 0.048 0.000 1.057 19 H CA -0.838 55.239 56.048 0.048 0.000 1.202 19 H CB 1.547 31.376 29.762 0.111 0.000 1.466 19 H HN 0.666 nan 8.280 nan 0.000 0.499 20 K N 4.056 124.113 120.400 -0.572 0.000 2.307 20 K HA 0.117 4.437 4.320 0.000 0.000 0.263 20 K C -0.809 175.497 176.600 -0.490 0.000 0.973 20 K CA -0.883 55.170 56.287 -0.390 0.000 0.846 20 K CB 1.803 34.203 32.500 -0.167 0.000 1.100 20 K HN 0.472 nan 8.250 nan 0.000 0.438 21 D N 3.571 123.801 120.400 -0.283 0.000 2.380 21 D HA 0.026 4.666 4.640 0.000 0.000 0.230 21 D C 0.456 176.721 176.300 -0.060 0.000 1.154 21 D CA 0.102 54.032 54.000 -0.116 0.000 0.859 21 D CB 0.839 41.644 40.800 0.009 0.000 1.045 21 D HN 0.499 nan 8.370 nan 0.000 0.495 22 E N 2.750 122.920 120.200 -0.050 0.000 2.153 22 E HA -0.182 4.168 4.350 0.000 0.000 0.194 22 E C 1.432 178.025 176.600 -0.013 0.000 0.988 22 E CA 0.922 57.305 56.400 -0.029 0.000 0.811 22 E CB 0.419 30.106 29.700 -0.021 0.000 0.746 22 E HN 0.503 nan 8.360 nan 0.000 0.466 23 K N 0.440 120.838 120.400 -0.003 0.000 1.963 23 K HA -0.118 4.202 4.320 0.000 0.000 0.216 23 K C 2.622 179.222 176.600 -0.000 0.000 1.045 23 K CA 1.907 58.195 56.287 0.002 0.000 0.954 23 K CB -0.767 31.740 32.500 0.012 0.000 0.732 23 K HN 0.190 nan 8.250 nan 0.000 0.442 24 T N -1.972 112.585 114.554 0.004 0.000 2.915 24 T HA -0.001 4.349 4.350 0.000 0.000 0.269 24 T C 1.630 176.325 174.700 -0.008 0.000 1.071 24 T CA 1.542 63.642 62.100 0.000 0.000 1.132 24 T CB -0.201 68.674 68.868 0.012 0.000 0.878 24 T HN 0.554 nan 8.240 nan 0.000 0.479 25 G N 0.299 109.095 108.800 -0.006 0.000 2.217 25 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 25 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 25 G C 0.175 175.082 174.900 0.012 0.000 0.990 25 G CA -0.011 45.088 45.100 -0.002 0.000 0.627 25 G HN 0.802 nan 8.290 nan 0.000 0.522 26 V N 2.698 122.617 119.914 0.009 0.000 2.493 26 V HA 0.267 4.387 4.120 0.000 0.000 0.292 26 V C 0.834 176.967 176.094 0.064 0.000 1.016 26 V CA 0.678 62.997 62.300 0.031 0.000 1.097 26 V CB 0.982 32.828 31.823 0.038 0.000 0.947 26 V HN 0.529 nan 8.190 nan 0.000 0.479 27 Q N 2.998 122.870 119.800 0.120 0.000 2.215 27 Q HA 0.637 4.978 4.340 0.000 0.000 0.256 27 Q C -0.548 175.620 176.000 0.280 0.000 0.972 27 Q CA -0.612 55.288 55.803 0.162 0.000 0.889 27 Q CB 2.014 30.865 28.738 0.189 0.000 1.281 27 Q HN 0.717 nan 8.270 nan 0.000 0.456 28 T N 0.904 115.564 114.554 0.177 0.000 2.971 28 T HA 0.458 4.808 4.350 0.000 0.000 0.304 28 T C -0.701 173.781 174.700 -0.364 0.000 1.038 28 T CA -0.671 61.422 62.100 -0.013 0.000 1.007 28 T CB 1.369 70.242 68.868 0.007 0.000 1.055 28 T HN 0.471 nan 8.240 nan 0.000 0.451 29 V N 0.976 120.410 119.914 -0.800 0.000 2.881 29 V HA 0.856 4.976 4.120 0.000 0.000 0.316 29 V C -1.734 173.778 176.094 -0.969 0.000 1.070 29 V CA -0.997 60.795 62.300 -0.847 0.000 0.976 29 V CB 1.440 32.763 31.823 -0.834 0.000 1.038 29 V HN 0.828 nan 8.190 nan 0.000 0.446 30 Y N 0.511 120.577 120.300 -0.391 0.000 2.354 30 Y HA 0.688 5.238 4.550 0.000 0.000 0.330 30 Y C -0.194 175.629 175.900 -0.129 0.000 1.011 30 Y CA -0.530 57.442 58.100 -0.214 0.000 1.099 30 Y CB 1.987 40.303 38.460 -0.240 0.000 1.179 30 Y HN 0.914 nan 8.280 nan 0.000 0.442 31 E N 5.598 125.930 120.200 0.221 0.000 2.224 31 E HA 0.749 5.099 4.350 0.000 0.000 0.265 31 E C -1.209 175.548 176.600 0.263 0.000 0.878 31 E CA -0.816 55.769 56.400 0.308 0.000 0.759 31 E CB 1.254 31.272 29.700 0.529 0.000 1.164 31 E HN 0.707 nan 8.360 nan 0.000 0.414 32 M N 1.156 120.888 119.600 0.221 0.000 2.618 32 M HA 0.574 5.054 4.480 0.000 0.000 0.281 32 M C -1.347 175.070 176.300 0.195 0.000 1.267 32 M CA -0.833 54.544 55.300 0.129 0.000 0.845 32 M CB 2.301 34.901 32.600 -0.000 0.000 1.732 32 M HN 0.226 nan 8.290 nan 0.000 0.461 33 T N 1.714 116.358 114.554 0.150 0.000 2.779 33 T HA 0.657 5.007 4.350 0.000 0.000 0.280 33 T C -0.709 174.029 174.700 0.063 0.000 0.987 33 T CA -0.513 61.678 62.100 0.152 0.000 0.966 33 T CB 1.733 70.725 68.868 0.205 0.000 0.933 33 T HN 0.496 nan 8.240 nan 0.000 0.442 34 V N 2.450 122.398 119.914 0.057 0.000 2.555 34 V HA 0.630 4.750 4.120 0.000 0.000 0.302 34 V C -0.212 175.874 176.094 -0.013 0.000 1.038 34 V CA -0.845 61.474 62.300 0.030 0.000 0.887 34 V CB 1.755 33.616 31.823 0.064 0.000 0.991 34 V HN 1.092 nan 8.190 nan 0.000 0.434 35 C N 5.479 124.757 119.300 -0.036 0.000 2.482 35 C HA 0.862 5.322 4.460 0.000 0.000 0.317 35 C C -0.804 174.126 174.990 -0.101 0.000 1.197 35 C CA -0.186 58.793 59.018 -0.065 0.000 1.432 35 C CB 0.831 28.539 27.740 -0.054 0.000 2.062 35 C HN 0.713 nan 8.230 nan 0.000 0.471 36 V N 7.232 127.052 119.914 -0.157 0.000 2.483 36 V HA 0.523 4.643 4.120 0.000 0.000 0.297 36 V C -0.492 175.426 176.094 -0.293 0.000 1.027 36 V CA -0.327 61.825 62.300 -0.246 0.000 0.855 36 V CB 1.588 33.185 31.823 -0.376 0.000 0.995 36 V HN 0.821 nan 8.190 nan 0.000 0.424 37 L N 6.029 127.110 121.223 -0.236 0.000 2.356 37 L HA 0.618 4.958 4.340 0.000 0.000 0.277 37 L C -0.763 175.964 176.870 -0.239 0.000 0.996 37 L CA -0.507 54.195 54.840 -0.229 0.000 0.822 37 L CB 2.031 44.037 42.059 -0.088 0.000 1.256 37 L HN 0.418 nan 8.230 nan 0.000 0.413 38 L N 2.767 123.738 121.223 -0.420 0.000 2.334 38 L HA 0.563 4.903 4.340 0.000 0.000 0.275 38 L C -0.178 176.594 176.870 -0.163 0.000 1.036 38 L CA -0.575 54.040 54.840 -0.375 0.000 0.807 38 L CB 1.804 43.521 42.059 -0.570 0.000 1.231 38 L HN 0.581 nan 8.230 nan 0.000 0.438 39 E N 0.470 120.619 120.200 -0.085 0.000 2.293 39 E HA 0.739 5.089 4.350 0.000 0.000 0.270 39 E C -0.533 176.055 176.600 -0.019 0.000 0.879 39 E CA -0.507 55.904 56.400 0.019 0.000 0.756 39 E CB 2.856 32.616 29.700 0.099 0.000 1.208 39 E HN 0.801 nan 8.360 nan 0.000 0.428 40 G N 1.451 110.271 108.800 0.034 0.000 2.360 40 G HA2 0.009 3.969 3.960 0.000 0.000 0.276 40 G HA3 0.009 3.969 3.960 0.000 0.000 0.276 40 G C -1.317 173.650 174.900 0.111 0.000 1.256 40 G CA -0.904 44.202 45.100 0.010 0.000 0.890 40 G HN 0.428 nan 8.290 nan 0.000 0.486 41 E N 1.052 121.334 120.200 0.136 0.000 1.775 41 E HA 0.302 4.652 4.350 0.000 0.000 0.266 41 E C 0.931 177.656 176.600 0.209 0.000 1.191 41 E CA 0.094 56.611 56.400 0.195 0.000 1.048 41 E CB -0.214 29.633 29.700 0.245 0.000 1.081 41 E HN 0.474 nan 8.360 nan 0.000 0.434 42 I N -1.748 118.929 120.570 0.178 0.000 4.225 42 I HA 0.207 4.377 4.170 0.000 0.000 0.327 42 I C 0.876 177.125 176.117 0.219 0.000 1.422 42 I CA -0.318 61.106 61.300 0.207 0.000 1.150 42 I CB 0.449 38.595 38.000 0.243 0.000 1.192 42 I HN 0.021 nan 8.210 nan 0.000 0.440 43 E N 2.369 122.657 120.200 0.148 0.000 2.114 43 E HA -0.232 4.118 4.350 0.000 0.000 0.199 43 E C 2.197 178.914 176.600 0.195 0.000 1.008 43 E CA 3.012 59.489 56.400 0.129 0.000 0.810 43 E CB -0.435 29.295 29.700 0.050 0.000 0.739 43 E HN 0.732 nan 8.360 nan 0.000 0.456 44 T N -1.348 113.282 114.554 0.128 0.000 2.849 44 T HA -0.209 4.141 4.350 0.000 0.000 0.270 44 T C 1.987 176.729 174.700 0.070 0.000 1.066 44 T CA 1.344 63.495 62.100 0.086 0.000 1.130 44 T CB -0.577 68.321 68.868 0.050 0.000 0.864 44 T HN 0.247 nan 8.240 nan 0.000 0.481 45 S N 0.875 116.618 115.700 0.071 0.000 2.382 45 S HA -0.146 4.324 4.470 0.000 0.000 0.228 45 S C 1.797 176.332 174.600 -0.108 0.000 1.027 45 S CA 0.788 58.949 58.200 -0.065 0.000 0.991 45 S CB -0.939 62.157 63.200 -0.173 0.000 0.823 45 S HN 0.611 nan 8.310 nan 0.000 0.469 46 Y N 2.812 123.089 120.300 -0.039 0.000 2.206 46 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 46 Y C 3.343 179.230 175.900 -0.021 0.000 1.123 46 Y CA 1.303 59.385 58.100 -0.031 0.000 1.142 46 Y CB -1.129 37.319 38.460 -0.019 0.000 1.006 46 Y HN 0.527 nan 8.280 nan 0.000 0.518 47 T N -2.068 112.582 114.554 0.160 0.000 2.978 47 T HA 0.015 4.365 4.350 0.000 0.000 0.262 47 T C 0.990 175.715 174.700 0.042 0.000 1.063 47 T CA 0.699 62.850 62.100 0.084 0.000 1.140 47 T CB -0.066 68.844 68.868 0.070 0.000 0.886 47 T HN 0.199 nan 8.240 nan 0.000 0.470 48 K N 1.220 121.638 120.400 0.031 0.000 2.676 48 K HA 0.662 4.982 4.320 0.000 0.000 0.205 48 K C 0.645 177.239 176.600 -0.009 0.000 1.084 48 K CA 0.027 56.320 56.287 0.010 0.000 1.057 48 K CB 0.743 33.249 32.500 0.011 0.000 0.791 48 K HN 0.310 nan 8.250 nan 0.000 0.484 49 A N 2.240 125.046 122.820 -0.024 0.000 2.715 49 A HA -0.213 4.107 4.320 0.000 0.000 0.301 49 A C -0.105 177.448 177.584 -0.052 0.000 1.515 49 A CA 1.350 53.356 52.037 -0.053 0.000 0.816 49 A CB -1.770 17.202 19.000 -0.047 0.000 1.004 49 A HN 0.570 nan 8.150 nan 0.000 0.483 50 D N -0.112 120.262 120.400 -0.042 0.000 2.380 50 D HA 0.367 5.007 4.640 0.000 0.000 0.230 50 D C 0.861 177.128 176.300 -0.056 0.000 1.154 50 D CA -0.408 53.570 54.000 -0.037 0.000 0.859 50 D CB 0.182 40.972 40.800 -0.016 0.000 1.045 50 D HN 0.259 nan 8.370 nan 0.000 0.495 51 N N 1.600 120.263 118.700 -0.062 0.000 2.398 51 N HA -0.088 4.652 4.740 0.000 0.000 0.188 51 N C 1.448 176.928 175.510 -0.049 0.000 1.122 51 N CA 0.195 53.200 53.050 -0.075 0.000 0.866 51 N CB 0.214 38.655 38.487 -0.076 0.000 0.970 51 N HN 0.428 nan 8.380 nan 0.000 0.462 52 S N -0.212 115.465 115.700 -0.039 0.000 2.447 52 S HA -0.088 4.382 4.470 0.000 0.000 0.233 52 S C 1.843 176.413 174.600 -0.050 0.000 1.006 52 S CA 0.841 59.020 58.200 -0.036 0.000 0.957 52 S CB -0.652 62.525 63.200 -0.039 0.000 0.773 52 S HN 0.197 nan 8.310 nan 0.000 0.507 53 V N -1.829 118.061 119.914 -0.040 0.000 3.623 53 V HA 0.482 4.602 4.120 0.000 0.000 0.271 53 V C 0.283 176.481 176.094 0.173 0.000 1.248 53 V CA -0.287 62.008 62.300 -0.009 0.000 1.156 53 V CB -1.040 30.819 31.823 0.060 0.000 0.870 53 V HN 0.325 nan 8.190 nan 0.000 0.453 54 I N 0.776 121.375 120.570 0.050 0.000 2.339 54 I HA 0.353 4.523 4.170 0.000 0.000 0.290 54 I C -0.137 176.019 176.117 0.065 0.000 0.994 54 I CA -0.280 61.021 61.300 0.001 0.000 1.191 54 I CB 1.843 39.722 38.000 -0.201 0.000 1.343 54 I HN -0.092 nan 8.210 nan 0.000 0.458 55 V N 7.600 127.596 119.914 0.137 0.000 2.372 55 V HA 0.405 4.525 4.120 0.000 0.000 0.261 55 V C 0.721 176.900 176.094 0.142 0.000 1.055 55 V CA -0.683 61.651 62.300 0.057 0.000 0.930 55 V CB 0.802 32.521 31.823 -0.173 0.000 1.031 55 V HN 0.876 nan 8.190 nan 0.000 0.479 56 A N 4.517 127.393 122.820 0.093 0.000 2.603 56 A HA 0.121 4.442 4.320 0.000 0.000 0.235 56 A C 1.749 179.398 177.584 0.109 0.000 1.035 56 A CA 0.735 52.825 52.037 0.090 0.000 0.755 56 A CB 0.053 19.088 19.000 0.059 0.000 0.954 56 A HN 1.121 nan 8.150 nan 0.000 0.511 57 T N -0.390 114.234 114.554 0.116 0.000 2.759 57 T HA -0.215 4.135 4.350 0.000 0.000 0.269 57 T C 1.428 176.149 174.700 0.035 0.000 1.042 57 T CA 1.746 63.889 62.100 0.070 0.000 1.140 57 T CB -0.435 68.477 68.868 0.073 0.000 0.864 57 T HN 0.754 nan 8.240 nan 0.000 0.455 58 D N 1.354 121.781 120.400 0.046 0.000 2.133 58 D HA -0.144 4.496 4.640 0.000 0.000 0.195 58 D C 2.097 178.432 176.300 0.059 0.000 0.997 58 D CA 1.701 55.729 54.000 0.048 0.000 0.840 58 D CB -0.149 40.683 40.800 0.052 0.000 0.947 58 D HN 0.508 nan 8.370 nan 0.000 0.452 59 S N 0.242 115.987 115.700 0.075 0.000 2.406 59 S HA -0.059 4.411 4.470 0.000 0.000 0.228 59 S C 2.206 176.882 174.600 0.126 0.000 1.020 59 S CA 0.328 58.590 58.200 0.104 0.000 0.965 59 S CB -0.114 63.159 63.200 0.122 0.000 0.798 59 S HN 0.368 nan 8.310 nan 0.000 0.488 60 I N 2.058 122.688 120.570 0.099 0.000 2.226 60 I HA -0.229 3.942 4.170 0.000 0.000 0.245 60 I C 2.570 178.712 176.117 0.042 0.000 1.100 60 I CA 1.312 62.676 61.300 0.108 0.000 1.374 60 I CB -0.381 37.552 38.000 -0.110 0.000 1.057 60 I HN 0.293 nan 8.210 nan 0.000 0.413 61 K N 1.369 121.751 120.400 -0.029 0.000 2.057 61 K HA -0.221 4.100 4.320 0.000 0.000 0.207 61 K C 1.907 178.406 176.600 -0.168 0.000 1.049 61 K CA 1.849 58.051 56.287 -0.142 0.000 0.931 61 K CB -0.114 32.330 32.500 -0.093 0.000 0.714 61 K HN 0.228 nan 8.250 nan 0.000 0.440 62 N N 0.448 119.158 118.700 0.017 0.000 2.120 62 N HA -0.116 4.624 4.740 0.000 0.000 0.188 62 N C 1.684 177.235 175.510 0.067 0.000 1.024 62 N CA 1.913 55.028 53.050 0.108 0.000 0.852 62 N CB -0.797 37.761 38.487 0.118 0.000 1.003 62 N HN 0.277 nan 8.380 nan 0.000 0.424 63 T N 1.637 116.216 114.554 0.041 0.000 2.720 63 T HA -0.043 4.307 4.350 0.000 0.000 0.268 63 T C 2.089 176.763 174.700 -0.044 0.000 1.037 63 T CA 0.818 62.899 62.100 -0.032 0.000 1.144 63 T CB -0.250 68.600 68.868 -0.030 0.000 0.864 63 T HN 0.186 nan 8.240 nan 0.000 0.444 64 I N -0.106 120.443 120.570 -0.035 0.000 2.163 64 I HA -0.211 3.959 4.170 0.000 0.000 0.243 64 I C 2.230 178.390 176.117 0.071 0.000 1.085 64 I CA 1.478 62.767 61.300 -0.018 0.000 1.347 64 I CB -0.487 37.429 38.000 -0.139 0.000 1.044 64 I HN 0.181 nan 8.210 nan 0.000 0.408 65 Y N 0.719 121.077 120.300 0.097 0.000 2.097 65 Y HA -0.223 4.328 4.550 0.000 0.000 0.282 65 Y C 2.458 178.393 175.900 0.058 0.000 1.152 65 Y CA 1.141 59.287 58.100 0.077 0.000 1.136 65 Y CB -0.966 37.529 38.460 0.059 0.000 0.975 65 Y HN 0.086 nan 8.280 nan 0.000 0.498 66 I N -0.634 120.048 120.570 0.186 0.000 2.127 66 I HA -0.363 3.807 4.170 0.000 0.000 0.241 66 I C 2.195 178.351 176.117 0.064 0.000 1.075 66 I CA 2.037 63.390 61.300 0.089 0.000 1.334 66 I CB -0.805 37.214 38.000 0.032 0.000 1.040 66 I HN 0.203 nan 8.210 nan 0.000 0.405 67 T N 0.835 115.412 114.554 0.039 0.000 2.720 67 T HA -0.209 4.142 4.350 0.000 0.000 0.268 67 T C 2.023 176.862 174.700 0.231 0.000 1.037 67 T CA 1.464 63.608 62.100 0.073 0.000 1.144 67 T CB -0.436 68.418 68.868 -0.024 0.000 0.864 67 T HN 0.505 nan 8.240 nan 0.000 0.444 68 A N 1.626 124.612 122.820 0.275 0.000 1.972 68 A HA -0.109 4.211 4.320 0.000 0.000 0.219 68 A C 2.205 179.810 177.584 0.034 0.000 1.169 68 A CA 1.948 54.043 52.037 0.097 0.000 0.635 68 A CB -0.471 18.556 19.000 0.046 0.000 0.810 68 A HN 0.372 nan 8.150 nan 0.000 0.446 69 K N 0.322 120.766 120.400 0.073 0.000 2.097 69 K HA -0.079 4.241 4.320 0.000 0.000 0.205 69 K C 1.557 178.176 176.600 0.032 0.000 1.050 69 K CA 1.793 58.107 56.287 0.046 0.000 0.938 69 K CB -0.313 32.220 32.500 0.055 0.000 0.718 69 K HN 0.587 nan 8.250 nan 0.000 0.442 70 Q N 0.185 120.009 119.800 0.039 0.000 2.204 70 Q HA 0.226 4.566 4.340 0.000 0.000 0.209 70 Q C -0.593 175.424 176.000 0.028 0.000 0.861 70 Q CA -0.205 55.614 55.803 0.027 0.000 0.971 70 Q CB 0.486 29.235 28.738 0.019 0.000 1.095 70 Q HN 0.190 nan 8.270 nan 0.000 0.486 71 N N 0.376 119.098 118.700 0.036 0.000 2.825 71 N HA 0.357 5.097 4.740 0.000 0.000 0.253 71 N C -3.009 172.492 175.510 -0.016 0.000 1.426 71 N CA -1.519 51.553 53.050 0.038 0.000 0.851 71 N CB 1.922 40.476 38.487 0.112 0.000 1.470 71 N HN -0.228 nan 8.380 nan 0.000 0.517 72 P HA 0.077 nan 4.420 nan 0.000 0.271 72 P C 0.850 178.028 177.300 -0.204 0.000 1.216 72 P CA -0.250 62.767 63.100 -0.139 0.000 0.776 72 P CB 0.651 32.287 31.700 -0.107 0.000 0.881 73 V N -0.508 119.132 119.914 -0.456 0.000 3.542 73 V HA 0.240 4.360 4.120 0.000 0.000 0.296 73 V C 0.472 176.249 176.094 -0.529 0.000 1.364 73 V CA 0.317 62.199 62.300 -0.698 0.000 1.118 73 V CB -0.273 31.019 31.823 -0.884 0.000 0.972 73 V HN 0.543 nan 8.190 nan 0.000 0.430 74 T N 2.285 116.561 114.554 -0.462 0.000 2.893 74 T HA 0.633 4.983 4.350 0.000 0.000 0.293 74 T C -2.998 171.605 174.700 -0.163 0.000 1.027 74 T CA -1.571 60.319 62.100 -0.350 0.000 0.988 74 T CB 2.216 70.775 68.868 -0.514 0.000 1.043 74 T HN 0.288 nan 8.240 nan 0.000 0.461 75 P HA 0.316 nan 4.420 nan 0.000 0.276 75 P C -2.110 175.128 177.300 -0.103 0.000 1.244 75 P CA -1.528 61.532 63.100 -0.067 0.000 0.801 75 P CB 0.431 32.165 31.700 0.057 0.000 1.006 76 P HA -0.199 nan 4.420 nan 0.000 0.216 76 P C 1.174 178.401 177.300 -0.121 0.000 1.150 76 P CA 1.628 64.682 63.100 -0.077 0.000 0.843 76 P CB 0.099 31.739 31.700 -0.101 0.000 0.787 77 E N -0.490 119.536 120.200 -0.290 0.000 2.097 77 E HA -0.174 4.176 4.350 0.000 0.000 0.196 77 E C 2.003 178.362 176.600 -0.401 0.000 1.000 77 E CA 0.900 56.985 56.400 -0.525 0.000 0.804 77 E CB -1.064 27.847 29.700 -1.314 0.000 0.740 77 E HN 0.159 nan 8.360 nan 0.000 0.454 78 L N -0.265 120.801 121.223 -0.262 0.000 1.988 78 L HA -0.090 4.250 4.340 0.000 0.000 0.207 78 L C 2.021 178.861 176.870 -0.051 0.000 1.071 78 L CA 1.623 56.395 54.840 -0.114 0.000 0.744 78 L CB -0.767 41.278 42.059 -0.022 0.000 0.893 78 L HN 0.143 nan 8.230 nan 0.000 0.433 79 F N 0.811 120.669 119.950 -0.152 0.000 2.087 79 F HA -0.164 4.363 4.527 0.000 0.000 0.299 79 F C 2.208 177.948 175.800 -0.100 0.000 1.100 79 F CA 1.849 59.775 58.000 -0.123 0.000 1.226 79 F CB -1.147 37.773 39.000 -0.134 0.000 0.983 79 F HN 0.176 nan 8.300 nan 0.000 0.479 80 G N -0.855 107.832 108.800 -0.188 0.000 2.446 80 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 80 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 80 G C 1.832 176.596 174.900 -0.228 0.000 1.168 80 G CA 1.151 46.105 45.100 -0.244 0.000 0.771 80 G HN 0.456 nan 8.290 nan 0.000 0.551 81 S N 0.506 116.099 115.700 -0.178 0.000 2.359 81 S HA -0.067 4.403 4.470 0.000 0.000 0.224 81 S C 2.284 176.810 174.600 -0.124 0.000 1.035 81 S CA 1.033 59.154 58.200 -0.131 0.000 1.018 81 S CB -0.273 62.852 63.200 -0.124 0.000 0.876 81 S HN 0.369 nan 8.310 nan 0.000 0.448 82 I N 0.904 121.385 120.570 -0.148 0.000 2.127 82 I HA -0.212 3.958 4.170 0.000 0.000 0.241 82 I C 2.379 178.399 176.117 -0.162 0.000 1.075 82 I CA 1.046 62.268 61.300 -0.130 0.000 1.334 82 I CB -0.359 37.572 38.000 -0.116 0.000 1.040 82 I HN 0.236 nan 8.210 nan 0.000 0.405 83 L N 1.067 122.097 121.223 -0.322 0.000 2.012 83 L HA -0.145 4.195 4.340 0.000 0.000 0.210 83 L C 2.330 179.211 176.870 0.018 0.000 1.073 83 L CA 2.376 57.048 54.840 -0.279 0.000 0.748 83 L CB -1.174 40.545 42.059 -0.567 0.000 0.891 83 L HN 0.211 nan 8.230 nan 0.000 0.431 84 G N -2.571 106.221 108.800 -0.014 0.000 2.402 84 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 84 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 84 G C 1.501 176.452 174.900 0.085 0.000 1.162 84 G CA 0.989 46.128 45.100 0.065 0.000 0.777 84 G HN 0.390 nan 8.290 nan 0.000 0.539 85 T N 0.035 114.597 114.554 0.013 0.000 2.699 85 T HA -0.193 4.157 4.350 0.000 0.000 0.268 85 T C 2.012 176.707 174.700 -0.008 0.000 1.036 85 T CA 1.853 63.952 62.100 -0.002 0.000 1.147 85 T CB -0.347 68.506 68.868 -0.024 0.000 0.862 85 T HN 0.623 nan 8.240 nan 0.000 0.446 86 H N 0.036 119.034 119.070 -0.120 0.000 2.319 86 H HA -0.121 4.435 4.556 0.000 0.000 0.297 86 H C 1.866 177.052 175.328 -0.236 0.000 1.097 86 H CA 1.973 57.883 56.048 -0.231 0.000 1.285 86 H CB -0.525 29.007 29.762 -0.383 0.000 1.368 86 H HN 0.386 nan 8.280 nan 0.000 0.495 87 F N 0.516 120.497 119.950 0.052 0.000 2.134 87 F HA -0.137 4.390 4.527 0.000 0.000 0.299 87 F C 2.552 178.357 175.800 0.007 0.000 1.097 87 F CA 1.573 59.614 58.000 0.069 0.000 1.264 87 F CB -0.425 38.598 39.000 0.038 0.000 1.001 87 F HN 0.369 nan 8.300 nan 0.000 0.479 88 I N -2.625 118.003 120.570 0.096 0.000 2.761 88 I HA -0.062 4.108 4.170 0.000 0.000 0.261 88 I C 1.879 177.983 176.117 -0.021 0.000 1.198 88 I CA 1.300 62.620 61.300 0.034 0.000 1.482 88 I CB -0.555 37.459 38.000 0.024 0.000 1.100 88 I HN 0.108 nan 8.210 nan 0.000 0.445 89 E N 1.655 121.796 120.200 -0.098 0.000 2.086 89 E HA -0.175 4.175 4.350 0.000 0.000 0.190 89 E C 2.017 178.475 176.600 -0.237 0.000 0.975 89 E CA 0.873 57.187 56.400 -0.143 0.000 0.813 89 E CB 0.109 29.721 29.700 -0.146 0.000 0.768 89 E HN 0.414 nan 8.360 nan 0.000 0.457 90 K N -0.070 120.074 120.400 -0.426 0.000 2.217 90 K HA -0.059 4.261 4.320 0.000 0.000 0.202 90 K C -0.335 175.806 176.600 -0.764 0.000 1.051 90 K CA 0.766 56.663 56.287 -0.650 0.000 0.952 90 K CB 0.126 32.038 32.500 -0.979 0.000 0.736 90 K HN -0.025 nan 8.250 nan 0.000 0.453 91 Y N 0.748 120.986 120.300 -0.102 0.000 2.335 91 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 91 Y C 0.711 176.612 175.900 0.001 0.000 0.977 91 Y CA -1.127 56.969 58.100 -0.006 0.000 1.114 91 Y CB 1.479 39.923 38.460 -0.027 0.000 1.182 91 Y HN -0.063 nan 8.280 nan 0.000 0.463 92 N N 1.153 119.975 118.700 0.203 0.000 2.216 92 N HA -0.169 4.571 4.740 0.000 0.000 0.183 92 N C 1.584 177.183 175.510 0.148 0.000 1.017 92 N CA 1.293 54.440 53.050 0.162 0.000 0.861 92 N CB -0.125 38.448 38.487 0.144 0.000 0.986 92 N HN 0.791 nan 8.380 nan 0.000 0.428 93 H N -0.368 118.681 119.070 -0.035 0.000 2.551 93 H HA 0.145 4.701 4.556 0.000 0.000 0.266 93 H C 0.248 175.263 175.328 -0.522 0.000 0.977 93 H CA -0.069 55.872 56.048 -0.179 0.000 1.163 93 H CB 0.016 29.769 29.762 -0.015 0.000 1.381 93 H HN -0.009 nan 8.280 nan 0.000 0.581 94 I N 3.025 123.197 120.570 -0.664 0.000 2.325 94 I HA 0.084 4.254 4.170 0.000 0.000 0.291 94 I C 0.507 176.331 176.117 -0.487 0.000 1.019 94 I CA -0.429 60.540 61.300 -0.552 0.000 1.302 94 I CB 0.995 38.806 38.000 -0.314 0.000 1.401 94 I HN 0.288 nan 8.210 nan 0.000 0.485 95 H N 4.259 123.310 119.070 -0.032 0.000 2.986 95 H HA 0.522 5.078 4.556 0.000 0.000 0.267 95 H C 0.261 175.558 175.328 -0.051 0.000 1.072 95 H CA -0.001 56.035 56.048 -0.020 0.000 1.202 95 H CB 1.359 31.121 29.762 0.000 0.000 1.535 95 H HN 0.628 nan 8.280 nan 0.000 0.522 96 A N 0.902 123.707 122.820 -0.024 0.000 2.486 96 A HA 0.776 5.096 4.320 0.000 0.000 0.300 96 A C -1.102 176.305 177.584 -0.295 0.000 1.048 96 A CA -0.199 51.738 52.037 -0.167 0.000 0.696 96 A CB 1.645 20.568 19.000 -0.129 0.000 1.278 96 A HN 0.210 nan 8.150 nan 0.000 0.405 97 A N 2.088 124.641 122.820 -0.445 0.000 2.381 97 A HA 0.742 5.062 4.320 0.000 0.000 0.299 97 A C -1.191 176.055 177.584 -0.563 0.000 1.049 97 A CA -0.536 51.262 52.037 -0.398 0.000 0.715 97 A CB 0.866 19.771 19.000 -0.159 0.000 1.222 97 A HN 0.845 nan 8.150 nan 0.000 0.428 98 H N 2.104 121.090 119.070 -0.139 0.000 2.638 98 H HA 0.446 5.002 4.556 0.000 0.000 0.317 98 H C -1.148 174.098 175.328 -0.136 0.000 1.006 98 H CA -0.460 55.520 56.048 -0.115 0.000 1.222 98 H CB 1.556 31.257 29.762 -0.101 0.000 1.419 98 H HN 0.323 nan 8.280 nan 0.000 0.489 99 V N 4.017 123.911 119.914 -0.034 0.000 2.384 99 V HA 0.146 4.266 4.120 0.000 0.000 0.287 99 V C 0.143 176.205 176.094 -0.054 0.000 1.020 99 V CA -0.700 61.557 62.300 -0.072 0.000 0.850 99 V CB 1.625 33.383 31.823 -0.107 0.000 0.987 99 V HN 0.657 nan 8.190 nan 0.000 0.436 100 N N 4.024 122.692 118.700 -0.053 0.000 2.372 100 N HA 0.717 5.457 4.740 0.000 0.000 0.291 100 N C -1.235 174.250 175.510 -0.042 0.000 1.024 100 N CA -0.379 52.641 53.050 -0.051 0.000 0.873 100 N CB 1.407 39.863 38.487 -0.051 0.000 1.206 100 N HN 0.610 nan 8.380 nan 0.000 0.486 101 I N 2.351 122.892 120.570 -0.049 0.000 2.533 101 I HA 0.366 4.536 4.170 0.000 0.000 0.290 101 I C -0.918 175.145 176.117 -0.089 0.000 1.056 101 I CA -1.015 60.263 61.300 -0.038 0.000 1.057 101 I CB 2.103 40.104 38.000 0.002 0.000 1.240 101 I HN 0.123 nan 8.210 nan 0.000 0.423 102 V N 5.003 124.845 119.914 -0.120 0.000 2.417 102 V HA 0.346 4.466 4.120 0.000 0.000 0.291 102 V C -0.489 175.382 176.094 -0.371 0.000 1.024 102 V CA -0.471 61.694 62.300 -0.226 0.000 0.861 102 V CB 1.659 33.346 31.823 -0.226 0.000 0.985 102 V HN 0.796 nan 8.190 nan 0.000 0.436 103 C N 4.577 123.658 119.300 -0.364 0.000 2.303 103 C HA 0.563 5.023 4.460 0.000 0.000 0.326 103 C C 0.211 174.935 174.990 -0.444 0.000 1.285 103 C CA -0.903 57.901 59.018 -0.355 0.000 1.675 103 C CB -0.310 27.301 27.740 -0.214 0.000 2.289 103 C HN 0.904 nan 8.230 nan 0.000 0.512 104 H N 0.898 119.907 119.070 -0.101 0.000 2.487 104 H HA 0.410 4.966 4.556 0.000 0.000 0.333 104 H C 0.175 175.359 175.328 -0.241 0.000 1.114 104 H CA -0.225 55.708 56.048 -0.191 0.000 1.310 104 H CB 0.651 30.259 29.762 -0.256 0.000 1.462 104 H HN 0.500 nan 8.280 nan 0.000 0.516 105 R N 2.162 122.575 120.500 -0.145 0.000 2.347 105 R HA 0.068 4.408 4.340 0.000 0.000 0.304 105 R C -0.827 175.353 176.300 -0.200 0.000 1.072 105 R CA 0.129 56.160 56.100 -0.115 0.000 0.980 105 R CB 0.610 30.890 30.300 -0.033 0.000 0.986 105 R HN 0.683 nan 8.270 nan 0.000 0.448 106 W N 2.390 123.675 121.300 -0.025 0.000 2.148 106 W HA 0.168 4.828 4.660 0.000 0.000 0.288 106 W C -0.402 176.123 176.519 0.010 0.000 0.920 106 W CA -0.684 56.632 57.345 -0.048 0.000 1.904 106 W CB 1.730 31.042 29.460 -0.247 0.000 2.083 106 W HN 0.439 nan 8.180 nan 0.000 0.398 107 T N 2.290 117.072 114.554 0.380 0.000 2.901 107 T HA 0.111 4.461 4.350 0.000 0.000 0.301 107 T C 0.513 175.481 174.700 0.447 0.000 1.012 107 T CA -0.230 62.065 62.100 0.325 0.000 1.135 107 T CB 0.647 69.646 68.868 0.218 0.000 0.936 107 T HN 0.205 nan 8.240 nan 0.000 0.539 108 R N 3.284 124.040 120.500 0.427 0.000 2.570 108 R HA 0.155 4.495 4.340 0.000 0.000 0.277 108 R C 0.222 176.592 176.300 0.116 0.000 1.039 108 R CA -0.064 56.205 56.100 0.281 0.000 1.065 108 R CB 0.261 30.681 30.300 0.200 0.000 0.964 108 R HN 0.617 nan 8.270 nan 0.000 0.428 109 M N 2.951 122.550 119.600 -0.001 0.000 2.233 109 M HA 0.034 4.514 4.480 0.000 0.000 0.350 109 M C -0.528 175.779 176.300 0.011 0.000 1.176 109 M CA 0.320 55.618 55.300 -0.004 0.000 1.150 109 M CB 0.907 33.455 32.600 -0.088 0.000 1.530 109 M HN 0.434 nan 8.290 nan 0.000 0.459 110 D N 3.515 123.930 120.400 0.024 0.000 2.412 110 D HA 0.335 4.975 4.640 0.000 0.000 0.224 110 D C -0.881 175.430 176.300 0.018 0.000 1.093 110 D CA -0.118 53.897 54.000 0.025 0.000 0.850 110 D CB 0.695 41.513 40.800 0.030 0.000 1.046 110 D HN 0.203 nan 8.370 nan 0.000 0.507 111 I N 2.973 123.558 120.570 0.024 0.000 2.328 111 I HA 0.153 4.324 4.170 0.000 0.000 0.287 111 I C 0.178 176.306 176.117 0.018 0.000 1.012 111 I CA -0.618 60.696 61.300 0.023 0.000 1.195 111 I CB 0.772 38.807 38.000 0.058 0.000 1.350 111 I HN 0.327 nan 8.210 nan 0.000 0.464 112 D N 5.378 125.786 120.400 0.012 0.000 2.835 112 D HA -0.176 4.464 4.640 0.000 0.000 0.230 112 D C 1.281 177.585 176.300 0.007 0.000 1.130 112 D CA 1.409 55.414 54.000 0.008 0.000 0.738 112 D CB -1.037 39.767 40.800 0.006 0.000 1.090 112 D HN 1.073 nan 8.370 nan 0.000 0.433 113 G N -0.674 108.132 108.800 0.010 0.000 2.184 113 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 113 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 113 G C 0.184 175.088 174.900 0.007 0.000 0.975 113 G CA 0.978 46.084 45.100 0.010 0.000 0.642 113 G HN 0.509 nan 8.290 nan 0.000 0.536 114 K N 0.954 121.355 120.400 0.002 0.000 2.292 114 K HA 0.568 4.888 4.320 0.000 0.000 0.257 114 K C -2.849 173.745 176.600 -0.010 0.000 0.940 114 K CA -2.303 53.978 56.287 -0.010 0.000 0.811 114 K CB 2.360 34.844 32.500 -0.027 0.000 1.120 114 K HN -0.028 nan 8.250 nan 0.000 0.428 115 P HA -0.071 nan 4.420 nan 0.000 0.267 115 P C -0.819 176.448 177.300 -0.054 0.000 1.209 115 P CA 0.040 63.135 63.100 -0.009 0.000 0.763 115 P CB 0.363 32.062 31.700 -0.000 0.000 0.816 116 H N 6.436 125.413 119.070 -0.155 0.000 2.683 116 H HA 0.075 4.631 4.556 0.000 0.000 0.339 116 H C -1.230 173.910 175.328 -0.314 0.000 1.081 116 H CA -1.458 54.436 56.048 -0.257 0.000 1.432 116 H CB 1.007 30.582 29.762 -0.311 0.000 1.462 116 H HN 0.303 nan 8.280 nan 0.000 0.557 117 P HA -0.113 nan 4.420 nan 0.000 0.220 117 P C 0.338 177.529 177.300 -0.183 0.000 1.148 117 P CA 1.572 64.470 63.100 -0.336 0.000 0.803 117 P CB 0.317 31.774 31.700 -0.405 0.000 0.782 118 H N -4.230 114.823 119.070 -0.027 0.000 3.204 118 H HA 0.495 5.052 4.556 0.000 0.000 0.240 118 H C -0.820 174.216 175.328 -0.487 0.000 1.259 118 H CA -0.379 55.556 56.048 -0.189 0.000 0.991 118 H CB -0.063 29.699 29.762 -0.000 0.000 2.583 118 H HN -0.205 nan 8.280 nan 0.000 0.638 119 S N 1.222 116.469 115.700 -0.755 0.000 2.532 119 S HA 0.614 5.084 4.470 0.000 0.000 0.299 119 S C -1.117 172.939 174.600 -0.908 0.000 1.105 119 S CA -0.461 57.304 58.200 -0.725 0.000 1.018 119 S CB 1.025 63.815 63.200 -0.683 0.000 1.021 119 S HN 0.313 nan 8.310 nan 0.000 0.483 120 F N 2.218 122.132 119.950 -0.061 0.000 2.593 120 F HA 0.683 5.210 4.527 0.000 0.000 0.320 120 F C -0.173 175.735 175.800 0.180 0.000 1.060 120 F CA -0.998 57.030 58.000 0.046 0.000 0.940 120 F CB 1.274 40.292 39.000 0.031 0.000 1.268 120 F HN 0.384 nan 8.300 nan 0.000 0.475 121 I N 1.510 122.383 120.570 0.505 0.000 2.545 121 I HA 0.538 4.708 4.170 0.000 0.000 0.292 121 I C -0.604 175.768 176.117 0.425 0.000 1.040 121 I CA -1.052 60.505 61.300 0.430 0.000 1.068 121 I CB 1.548 39.680 38.000 0.221 0.000 1.251 121 I HN 0.638 nan 8.210 nan 0.000 0.424 122 R N 5.877 126.536 120.500 0.265 0.000 2.441 122 R HA 0.113 4.453 4.340 0.000 0.000 0.300 122 R C 0.390 176.695 176.300 0.007 0.000 1.284 122 R CA 0.030 56.076 56.100 -0.091 0.000 1.069 122 R CB -0.192 29.907 30.300 -0.334 0.000 1.087 122 R HN 0.685 nan 8.270 nan 0.000 0.519 123 D N 1.171 121.601 120.400 0.051 0.000 2.319 123 D HA 0.016 4.656 4.640 0.000 0.000 0.230 123 D C -0.640 175.682 176.300 0.037 0.000 1.094 123 D CA -0.059 53.978 54.000 0.062 0.000 0.856 123 D CB 0.231 41.088 40.800 0.095 0.000 0.915 123 D HN 0.296 nan 8.370 nan 0.000 0.517 124 S N -0.704 114.999 115.700 0.005 0.000 2.715 124 S HA 0.086 4.557 4.470 0.000 0.000 0.290 124 S C -0.951 173.640 174.600 -0.015 0.000 1.008 124 S CA -0.546 57.658 58.200 0.007 0.000 0.850 124 S CB 1.288 64.509 63.200 0.035 0.000 1.059 124 S HN -0.078 nan 8.310 nan 0.000 0.455 125 E N 1.792 121.987 120.200 -0.009 0.000 2.445 125 E HA 0.184 4.534 4.350 0.000 0.000 0.189 125 E C 0.351 176.956 176.600 0.008 0.000 1.069 125 E CA 0.067 56.461 56.400 -0.011 0.000 0.871 125 E CB 0.227 29.919 29.700 -0.013 0.000 0.991 125 E HN 0.549 nan 8.360 nan 0.000 0.481 126 E N 1.275 121.488 120.200 0.022 0.000 2.360 126 E HA 0.017 4.367 4.350 0.000 0.000 0.269 126 E C -0.453 176.172 176.600 0.042 0.000 1.022 126 E CA -0.034 56.393 56.400 0.045 0.000 0.887 126 E CB 0.485 30.231 29.700 0.076 0.000 0.990 126 E HN -0.134 nan 8.360 nan 0.000 0.426 127 K N 3.548 123.969 120.400 0.034 0.000 2.221 127 K HA 0.384 4.704 4.320 0.000 0.000 0.243 127 K C -0.403 176.217 176.600 0.033 0.000 0.968 127 K CA -0.903 55.375 56.287 -0.015 0.000 0.846 127 K CB 1.883 34.341 32.500 -0.069 0.000 1.141 127 K HN 0.497 nan 8.250 nan 0.000 0.434 128 R N 1.762 122.234 120.500 -0.047 0.000 2.409 128 R HA 0.302 4.642 4.340 0.000 0.000 0.313 128 R C -1.146 175.081 176.300 -0.123 0.000 0.953 128 R CA -0.256 55.816 56.100 -0.048 0.000 0.849 128 R CB 0.489 30.632 30.300 -0.261 0.000 1.171 128 R HN 0.639 nan 8.270 nan 0.000 0.458 129 N N 1.873 120.509 118.700 -0.106 0.000 2.453 129 N HA 0.594 5.334 4.740 0.000 0.000 0.290 129 N C -1.457 173.963 175.510 -0.149 0.000 1.250 129 N CA -0.816 52.154 53.050 -0.134 0.000 0.815 129 N CB 2.384 40.795 38.487 -0.126 0.000 1.381 129 N HN 0.363 nan 8.380 nan 0.000 0.510 130 V N -2.578 117.257 119.914 -0.132 0.000 2.888 130 V HA 0.574 4.695 4.120 0.000 0.000 0.309 130 V C -1.377 174.655 176.094 -0.102 0.000 1.114 130 V CA -0.757 61.465 62.300 -0.130 0.000 0.940 130 V CB 1.818 33.564 31.823 -0.129 0.000 1.021 130 V HN 0.706 nan 8.190 nan 0.000 0.426 131 Q N 2.394 122.140 119.800 -0.091 0.000 2.327 131 Q HA 0.745 5.086 4.340 0.000 0.000 0.270 131 Q C -1.927 174.052 176.000 -0.035 0.000 1.022 131 Q CA -0.618 55.149 55.803 -0.059 0.000 0.773 131 Q CB 2.276 30.979 28.738 -0.058 0.000 1.251 131 Q HN 0.854 nan 8.270 nan 0.000 0.457 132 V N 4.823 124.719 119.914 -0.030 0.000 2.349 132 V HA 0.272 4.392 4.120 0.000 0.000 0.284 132 V C -0.887 175.203 176.094 -0.007 0.000 1.014 132 V CA -0.773 61.512 62.300 -0.025 0.000 0.826 132 V CB 1.612 33.393 31.823 -0.070 0.000 1.009 132 V HN 0.751 nan 8.190 nan 0.000 0.431 133 D N 4.122 124.539 120.400 0.028 0.000 2.274 133 D HA 0.382 5.022 4.640 0.000 0.000 0.239 133 D C -0.457 175.823 176.300 -0.033 0.000 1.104 133 D CA -0.110 53.904 54.000 0.023 0.000 0.840 133 D CB 2.656 43.537 40.800 0.134 0.000 1.100 133 D HN 0.234 nan 8.370 nan 0.000 0.477 134 V N 3.264 123.107 119.914 -0.119 0.000 2.304 134 V HA 0.185 4.305 4.120 0.000 0.000 0.278 134 V C 0.081 176.113 176.094 -0.103 0.000 1.018 134 V CA -0.671 61.582 62.300 -0.079 0.000 0.814 134 V CB 1.709 33.495 31.823 -0.062 0.000 1.021 134 V HN 0.259 nan 8.190 nan 0.000 0.440 135 V N 4.231 124.118 119.914 -0.044 0.000 2.417 135 V HA 0.328 4.449 4.120 0.000 0.000 0.291 135 V C 0.446 176.546 176.094 0.010 0.000 1.024 135 V CA -0.737 61.550 62.300 -0.022 0.000 0.861 135 V CB 1.825 33.650 31.823 0.004 0.000 0.985 135 V HN 0.878 nan 8.190 nan 0.000 0.436 136 E N 3.060 123.279 120.200 0.032 0.000 2.493 136 E HA 0.235 4.585 4.350 0.000 0.000 0.255 136 E C 1.302 177.914 176.600 0.020 0.000 0.999 136 E CA 1.139 57.564 56.400 0.042 0.000 0.934 136 E CB 0.317 30.075 29.700 0.097 0.000 0.940 136 E HN 1.064 nan 8.360 nan 0.000 0.473 137 G N 4.354 113.164 108.800 0.018 0.000 2.205 137 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 137 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 137 G C 0.956 175.865 174.900 0.014 0.000 0.980 137 G CA 0.685 45.791 45.100 0.011 0.000 0.632 137 G HN 0.590 nan 8.290 nan 0.000 0.533 138 K N -0.000 120.411 120.400 0.018 0.000 2.355 138 K HA 0.496 4.816 4.320 0.000 0.000 0.198 138 K C 1.548 178.167 176.600 0.032 0.000 1.039 138 K CA 1.073 57.373 56.287 0.021 0.000 1.075 138 K CB 0.609 33.120 32.500 0.018 0.000 0.870 138 K HN 1.479 nan 8.250 nan 0.000 0.540 139 G N 1.064 109.887 108.800 0.038 0.000 2.508 139 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 139 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 139 G C -0.807 174.132 174.900 0.066 0.000 1.287 139 G CA -0.604 44.532 45.100 0.061 0.000 0.916 139 G HN 0.085 nan 8.290 nan 0.000 0.574 140 I N 1.498 122.134 120.570 0.111 0.000 2.439 140 I HA 0.323 4.493 4.170 0.000 0.000 0.285 140 I C -1.208 174.999 176.117 0.150 0.000 1.021 140 I CA -0.639 60.734 61.300 0.123 0.000 1.091 140 I CB 1.929 40.020 38.000 0.152 0.000 1.242 140 I HN 0.321 nan 8.210 nan 0.000 0.439 141 D N 8.206 128.663 120.400 0.095 0.000 2.280 141 D HA 0.500 5.140 4.640 0.000 0.000 0.236 141 D C -0.301 176.063 176.300 0.107 0.000 1.082 141 D CA -0.024 54.031 54.000 0.091 0.000 0.834 141 D CB 2.306 43.141 40.800 0.058 0.000 1.100 141 D HN 0.293 nan 8.370 nan 0.000 0.486 142 I N 1.996 122.670 120.570 0.172 0.000 2.389 142 I HA 0.239 4.409 4.170 0.000 0.000 0.288 142 I C 0.085 176.349 176.117 0.245 0.000 0.999 142 I CA -0.734 60.674 61.300 0.180 0.000 1.129 142 I CB 1.560 39.668 38.000 0.181 0.000 1.288 142 I HN -0.112 nan 8.210 nan 0.000 0.444 143 K N 3.947 124.393 120.400 0.076 0.000 2.235 143 K HA 0.542 4.862 4.320 0.000 0.000 0.266 143 K C -0.760 175.744 176.600 -0.159 0.000 0.980 143 K CA -0.263 55.998 56.287 -0.042 0.000 0.849 143 K CB 1.888 34.334 32.500 -0.091 0.000 1.098 143 K HN 0.478 nan 8.250 nan 0.000 0.445 144 S N 0.897 116.351 115.700 -0.411 0.000 2.532 144 S HA 0.685 5.155 4.470 0.000 0.000 0.301 144 S C -1.118 172.713 174.600 -1.281 0.000 1.083 144 S CA -0.797 57.011 58.200 -0.653 0.000 1.025 144 S CB 1.546 64.516 63.200 -0.383 0.000 1.056 144 S HN 0.707 nan 8.310 nan 0.000 0.494 145 S N 0.948 116.117 115.700 -0.884 0.000 2.611 145 S HA 0.751 5.222 4.470 0.000 0.000 0.268 145 S C -1.725 172.758 174.600 -0.194 0.000 1.156 145 S CA -1.073 56.664 58.200 -0.770 0.000 0.817 145 S CB 0.580 63.522 63.200 -0.430 0.000 1.122 145 S HN 0.743 nan 8.310 nan 0.000 0.466 146 L N -0.446 120.786 121.223 0.015 0.000 2.386 146 L HA 1.019 5.360 4.340 0.000 0.000 0.271 146 L C -0.480 176.438 176.870 0.081 0.000 0.993 146 L CA -0.479 54.480 54.840 0.199 0.000 0.819 146 L CB 1.934 44.224 42.059 0.384 0.000 1.294 146 L HN 1.025 nan 8.230 nan 0.000 0.414 147 S N -0.024 115.715 115.700 0.065 0.000 2.618 147 S HA 0.837 5.307 4.470 0.000 0.000 0.277 147 S C 0.423 175.039 174.600 0.027 0.000 1.138 147 S CA -0.338 57.876 58.200 0.025 0.000 0.844 147 S CB 1.255 64.448 63.200 -0.012 0.000 1.127 147 S HN 2.190 nan 8.310 nan 0.000 0.474 148 G N -0.164 108.641 108.800 0.010 0.000 2.198 148 G HA2 -0.178 3.782 3.960 0.000 0.000 0.257 148 G HA3 -0.178 3.782 3.960 0.000 0.000 0.257 148 G C -0.407 174.499 174.900 0.009 0.000 1.042 148 G CA 0.307 45.410 45.100 0.005 0.000 0.791 148 G HN 1.391 nan 8.290 nan 0.000 0.502 149 L N 1.571 122.799 121.223 0.007 0.000 2.255 149 L HA 0.760 5.100 4.340 0.000 0.000 0.289 149 L C 0.226 177.065 176.870 -0.052 0.000 1.046 149 L CA -0.318 54.518 54.840 -0.007 0.000 0.816 149 L CB 1.225 43.287 42.059 0.006 0.000 1.197 149 L HN 0.063 nan 8.230 nan 0.000 0.427 150 T N 5.454 119.975 114.554 -0.055 0.000 2.795 150 T HA 0.715 5.065 4.350 0.000 0.000 0.282 150 T C -0.554 174.078 174.700 -0.114 0.000 0.980 150 T CA -0.264 61.788 62.100 -0.079 0.000 1.012 150 T CB 1.282 70.125 68.868 -0.042 0.000 0.936 150 T HN 0.609 nan 8.240 nan 0.000 0.457 151 V N 1.920 121.719 119.914 -0.191 0.000 3.049 151 V HA 0.889 5.009 4.120 0.000 0.000 0.309 151 V C -1.321 174.681 176.094 -0.152 0.000 1.148 151 V CA -1.169 60.990 62.300 -0.235 0.000 0.990 151 V CB 2.072 33.566 31.823 -0.548 0.000 1.039 151 V HN 0.848 nan 8.190 nan 0.000 0.430 152 L N 2.545 123.776 121.223 0.012 0.000 2.493 152 L HA 0.733 5.074 4.340 0.000 0.000 0.265 152 L C -0.956 176.011 176.870 0.161 0.000 0.954 152 L CA -0.523 54.363 54.840 0.077 0.000 0.844 152 L CB 1.979 43.996 42.059 -0.070 0.000 1.302 152 L HN 1.053 nan 8.230 nan 0.000 0.405 153 K N 1.957 122.454 120.400 0.161 0.000 2.376 153 K HA 0.435 4.755 4.320 0.000 0.000 0.257 153 K C 0.192 176.742 176.600 -0.084 0.000 0.939 153 K CA -0.217 56.079 56.287 0.014 0.000 0.809 153 K CB 1.919 34.346 32.500 -0.122 0.000 1.121 153 K HN 0.590 nan 8.250 nan 0.000 0.425 154 S N 1.690 117.328 115.700 -0.103 0.000 2.423 154 S HA -0.086 4.384 4.470 0.000 0.000 0.231 154 S C 0.907 175.445 174.600 -0.103 0.000 1.014 154 S CA 0.930 59.043 58.200 -0.146 0.000 0.965 154 S CB -0.172 62.959 63.200 -0.114 0.000 0.785 154 S HN 0.785 nan 8.310 nan 0.000 0.495 155 T N -0.037 114.478 114.554 -0.066 0.000 2.647 155 T HA 0.481 4.831 4.350 0.000 0.000 0.295 155 T C -1.518 173.158 174.700 -0.040 0.000 1.126 155 T CA -0.539 61.546 62.100 -0.026 0.000 1.040 155 T CB 0.708 69.576 68.868 0.000 0.000 1.472 155 T HN 0.104 nan 8.240 nan 0.000 0.500 156 N N 0.425 119.122 118.700 -0.005 0.000 2.780 156 N HA -0.112 4.629 4.740 0.000 0.000 0.247 156 N C -1.293 174.195 175.510 -0.036 0.000 1.076 156 N CA 1.285 54.326 53.050 -0.016 0.000 0.688 156 N CB -1.225 37.230 38.487 -0.053 0.000 0.957 156 N HN 0.618 nan 8.380 nan 0.000 0.551 157 S N -0.448 115.259 115.700 0.012 0.000 2.563 157 S HA 0.646 5.117 4.470 0.000 0.000 0.279 157 S C -1.364 173.286 174.600 0.082 0.000 1.155 157 S CA -0.651 57.561 58.200 0.020 0.000 0.928 157 S CB 1.001 64.195 63.200 -0.010 0.000 1.107 157 S HN 0.252 nan 8.310 nan 0.000 0.462 158 Q N 1.997 121.854 119.800 0.096 0.000 2.528 158 Q HA 0.765 5.106 4.340 0.000 0.000 0.289 158 Q C -1.711 174.366 176.000 0.129 0.000 1.091 158 Q CA -0.814 55.058 55.803 0.115 0.000 0.797 158 Q CB 2.028 30.856 28.738 0.150 0.000 1.466 158 Q HN 0.554 nan 8.270 nan 0.000 0.436 159 F N 2.322 122.222 119.950 -0.083 0.000 2.787 159 F HA 0.632 5.159 4.527 0.000 0.000 0.340 159 F C -2.032 173.764 175.800 -0.008 0.000 1.232 159 F CA -0.228 57.718 58.000 -0.090 0.000 1.051 159 F CB 1.083 40.075 39.000 -0.014 0.000 1.330 159 F HN 0.663 nan 8.300 nan 0.000 0.522 160 W N 3.389 124.351 121.300 -0.563 0.000 3.005 160 W HA 0.572 5.232 4.660 0.000 0.000 0.343 160 W C 0.261 176.415 176.519 -0.608 0.000 1.243 160 W CA -1.347 55.609 57.345 -0.648 0.000 1.186 160 W CB 0.942 29.825 29.460 -0.962 0.000 1.453 160 W HN 1.213 nan 8.180 nan 0.000 0.575 161 G N 0.717 109.316 108.800 -0.335 0.000 2.148 161 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 161 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 161 G C -0.318 174.333 174.900 -0.414 0.000 0.981 161 G CA 0.451 45.382 45.100 -0.282 0.000 0.670 161 G HN 0.948 nan 8.290 nan 0.000 0.528 162 F N -0.732 119.024 119.950 -0.323 0.000 2.378 162 F HA 0.751 5.278 4.527 0.000 0.000 0.319 162 F C 0.909 176.670 175.800 -0.066 0.000 1.155 162 F CA -1.895 55.966 58.000 -0.231 0.000 1.157 162 F CB 0.602 39.469 39.000 -0.222 0.000 1.252 162 F HN 0.092 nan 8.300 nan 0.000 0.550 163 L N 2.428 123.777 121.223 0.209 0.000 2.525 163 L HA 0.203 4.543 4.340 0.000 0.000 0.278 163 L C -0.341 176.662 176.870 0.221 0.000 1.218 163 L CA 0.163 55.092 54.840 0.149 0.000 0.878 163 L CB 0.254 42.388 42.059 0.125 0.000 1.127 163 L HN 0.768 nan 8.230 nan 0.000 0.492 164 R N 3.735 124.311 120.500 0.126 0.000 2.476 164 R HA 0.425 4.765 4.340 0.000 0.000 0.305 164 R C -1.389 174.979 176.300 0.112 0.000 0.965 164 R CA -0.806 55.378 56.100 0.140 0.000 0.867 164 R CB 1.683 32.032 30.300 0.083 0.000 1.176 164 R HN 0.675 nan 8.270 nan 0.000 0.447 165 D N 0.444 120.926 120.400 0.136 0.000 2.958 165 D HA -0.023 4.617 4.640 0.000 0.000 0.306 165 D C 0.601 176.947 176.300 0.077 0.000 1.226 165 D CA -0.699 53.370 54.000 0.115 0.000 1.032 165 D CB 0.062 40.962 40.800 0.167 0.000 1.400 165 D HN 0.383 nan 8.370 nan 0.000 0.587 166 E N -0.469 119.732 120.200 0.001 0.000 2.478 166 E HA -0.147 4.203 4.350 0.000 0.000 0.198 166 E C 0.354 176.768 176.600 -0.311 0.000 1.046 166 E CA 0.824 57.121 56.400 -0.171 0.000 0.870 166 E CB -0.478 29.073 29.700 -0.248 0.000 0.818 166 E HN 0.564 nan 8.360 nan 0.000 0.527 167 Y N 1.007 121.327 120.300 0.035 0.000 2.458 167 Y HA 0.234 4.785 4.550 0.000 0.000 0.256 167 Y C 0.519 176.442 175.900 0.038 0.000 1.159 167 Y CA 0.082 58.200 58.100 0.030 0.000 1.261 167 Y CB 0.787 39.264 38.460 0.027 0.000 1.119 167 Y HN -0.160 nan 8.280 nan 0.000 0.524 168 T N 0.002 114.652 114.554 0.160 0.000 2.795 168 T HA 0.301 4.651 4.350 0.000 0.000 0.282 168 T C 0.999 175.766 174.700 0.111 0.000 0.980 168 T CA -0.005 62.187 62.100 0.153 0.000 1.012 168 T CB 1.291 70.283 68.868 0.207 0.000 0.936 168 T HN 0.345 nan 8.240 nan 0.000 0.457 169 T N 0.159 114.772 114.554 0.099 0.000 3.080 169 T HA 0.215 4.565 4.350 0.000 0.000 0.280 169 T C 0.323 175.071 174.700 0.079 0.000 0.926 169 T CA -0.441 61.701 62.100 0.070 0.000 0.883 169 T CB -0.102 68.784 68.868 0.030 0.000 1.194 169 T HN 0.311 nan 8.240 nan 0.000 0.541 170 L N 3.014 124.299 121.223 0.104 0.000 2.455 170 L HA 0.428 4.768 4.340 0.000 0.000 0.272 170 L C -0.029 176.999 176.870 0.264 0.000 1.174 170 L CA -0.016 54.889 54.840 0.109 0.000 0.869 170 L CB 0.260 42.316 42.059 -0.005 0.000 1.130 170 L HN 0.078 nan 8.230 nan 0.000 0.474 171 K N 4.542 125.063 120.400 0.202 0.000 2.218 171 K HA 0.233 4.553 4.320 0.000 0.000 0.276 171 K C -0.237 176.564 176.600 0.335 0.000 1.022 171 K CA -0.492 55.938 56.287 0.238 0.000 0.946 171 K CB 0.683 33.281 32.500 0.162 0.000 1.000 171 K HN 0.640 nan 8.250 nan 0.000 0.468 172 E N 0.907 121.287 120.200 0.300 0.000 2.418 172 E HA 0.011 4.361 4.350 0.000 0.000 0.261 172 E C -0.203 176.455 176.600 0.098 0.000 1.070 172 E CA 0.300 56.813 56.400 0.188 0.000 0.931 172 E CB 0.958 30.641 29.700 -0.028 0.000 0.954 172 E HN 0.326 nan 8.360 nan 0.000 0.439 173 T N 1.183 115.657 114.554 -0.133 0.000 2.993 173 T HA 0.209 4.559 4.350 0.000 0.000 0.312 173 T C -0.603 173.984 174.700 -0.189 0.000 1.115 173 T CA -0.661 61.448 62.100 0.015 0.000 1.027 173 T CB 0.538 69.511 68.868 0.175 0.000 1.116 173 T HN 0.559 nan 8.240 nan 0.000 0.464 174 W N 2.053 123.465 121.300 0.187 0.000 3.278 174 W HA 0.260 4.921 4.660 0.000 0.000 0.308 174 W C 0.261 176.869 176.519 0.149 0.000 1.253 174 W CA -0.243 57.199 57.345 0.161 0.000 1.759 174 W CB 0.531 30.008 29.460 0.029 0.000 1.093 174 W HN 0.572 nan 8.180 nan 0.000 0.648 175 D N 0.402 120.968 120.400 0.277 0.000 2.970 175 D HA 0.281 4.921 4.640 0.000 0.000 0.230 175 D C -0.862 175.548 176.300 0.184 0.000 1.276 175 D CA -0.247 53.873 54.000 0.199 0.000 0.910 175 D CB 1.493 42.404 40.800 0.186 0.000 1.590 175 D HN -0.006 nan 8.370 nan 0.000 0.551 176 R N 2.488 123.070 120.500 0.137 0.000 2.663 176 R HA 0.569 4.910 4.340 0.000 0.000 0.267 176 R C -1.025 175.304 176.300 0.048 0.000 1.038 176 R CA -0.826 55.355 56.100 0.135 0.000 0.886 176 R CB 0.511 30.905 30.300 0.157 0.000 1.249 176 R HN 0.235 nan 8.270 nan 0.000 0.463 177 I N 2.225 122.789 120.570 -0.010 0.000 2.634 177 I HA 0.192 4.362 4.170 0.000 0.000 0.284 177 I C -0.427 175.672 176.117 -0.030 0.000 1.124 177 I CA -0.613 60.610 61.300 -0.128 0.000 1.417 177 I CB 1.062 38.850 38.000 -0.353 0.000 1.396 177 I HN 0.519 nan 8.210 nan 0.000 0.571 178 L N 6.205 127.416 121.223 -0.020 0.000 2.404 178 L HA 0.508 4.848 4.340 0.000 0.000 0.272 178 L C -0.587 176.380 176.870 0.162 0.000 0.980 178 L CA 0.322 55.211 54.840 0.082 0.000 0.836 178 L CB 1.609 43.721 42.059 0.089 0.000 1.238 178 L HN 0.591 nan 8.230 nan 0.000 0.408 179 S N 3.261 119.024 115.700 0.104 0.000 2.548 179 S HA 0.918 5.389 4.470 0.000 0.000 0.286 179 S C -0.893 173.711 174.600 0.007 0.000 1.098 179 S CA -0.087 58.152 58.200 0.065 0.000 0.930 179 S CB 1.732 64.976 63.200 0.073 0.000 1.070 179 S HN 0.892 nan 8.310 nan 0.000 0.480 180 T N 2.066 116.575 114.554 -0.075 0.000 2.907 180 T HA 0.316 4.666 4.350 0.000 0.000 0.344 180 T C -2.416 172.209 174.700 -0.125 0.000 1.675 180 T CA -0.651 61.391 62.100 -0.097 0.000 1.076 180 T CB 1.200 70.015 68.868 -0.088 0.000 1.483 180 T HN 0.635 nan 8.240 nan 0.000 0.487 181 D N 2.074 122.424 120.400 -0.083 0.000 2.210 181 D HA 0.499 5.139 4.640 0.000 0.000 0.249 181 D C -0.235 176.036 176.300 -0.049 0.000 1.062 181 D CA -0.109 53.851 54.000 -0.067 0.000 0.891 181 D CB 1.954 42.728 40.800 -0.042 0.000 1.186 181 D HN 0.308 nan 8.370 nan 0.000 0.432 182 V N 2.350 122.242 119.914 -0.036 0.000 2.398 182 V HA 0.188 4.308 4.120 0.000 0.000 0.286 182 V C -0.008 176.114 176.094 0.047 0.000 1.026 182 V CA -0.612 61.704 62.300 0.027 0.000 0.868 182 V CB 1.910 33.761 31.823 0.046 0.000 0.982 182 V HN 0.432 nan 8.190 nan 0.000 0.443 183 D N 3.933 124.368 120.400 0.058 0.000 2.454 183 D HA 0.629 5.269 4.640 0.000 0.000 0.247 183 D C -0.563 175.707 176.300 -0.051 0.000 1.129 183 D CA -0.049 53.955 54.000 0.006 0.000 0.877 183 D CB 1.897 42.693 40.800 -0.007 0.000 1.082 183 D HN 0.699 nan 8.370 nan 0.000 0.537 184 A N 2.791 125.543 122.820 -0.113 0.000 2.330 184 A HA 0.695 5.015 4.320 0.000 0.000 0.313 184 A C -0.340 177.132 177.584 -0.187 0.000 1.124 184 A CA -0.502 51.328 52.037 -0.345 0.000 0.774 184 A CB 1.311 20.040 19.000 -0.452 0.000 1.198 184 A HN 0.349 nan 8.150 nan 0.000 0.465 185 T N 2.018 116.431 114.554 -0.236 0.000 2.861 185 T HA 0.633 4.984 4.350 0.000 0.000 0.287 185 T C -0.935 173.726 174.700 -0.065 0.000 1.003 185 T CA -0.177 61.755 62.100 -0.281 0.000 0.977 185 T CB 0.821 69.532 68.868 -0.262 0.000 0.996 185 T HN 0.788 nan 8.240 nan 0.000 0.448 186 W N 1.857 123.044 121.300 -0.190 0.000 2.600 186 W HA 0.723 5.383 4.660 0.000 0.000 0.325 186 W C -0.454 175.903 176.519 -0.269 0.000 1.034 186 W CA -1.204 55.986 57.345 -0.258 0.000 1.226 186 W CB 0.842 30.099 29.460 -0.338 0.000 1.379 186 W HN 0.606 nan 8.180 nan 0.000 0.466 187 Q N 3.061 122.795 119.800 -0.110 0.000 2.278 187 Q HA 0.342 4.682 4.340 0.000 0.000 0.257 187 Q C -1.006 174.928 176.000 -0.111 0.000 0.928 187 Q CA -0.457 55.289 55.803 -0.095 0.000 0.932 187 Q CB 1.007 29.718 28.738 -0.044 0.000 1.221 187 Q HN 0.645 nan 8.270 nan 0.000 0.434 188 W N 3.096 124.426 121.300 0.050 0.000 2.215 188 W HA 0.254 4.914 4.660 0.000 0.000 0.342 188 W C 0.304 176.720 176.519 -0.172 0.000 1.237 188 W CA -0.468 56.880 57.345 0.006 0.000 1.283 188 W CB 0.580 30.112 29.460 0.120 0.000 1.131 188 W HN 0.451 nan 8.180 nan 0.000 0.606 189 K N 3.576 123.958 120.400 -0.030 0.000 2.350 189 K HA -0.035 4.285 4.320 0.000 0.000 0.279 189 K C 0.423 176.773 176.600 -0.415 0.000 1.027 189 K CA -0.474 55.709 56.287 -0.173 0.000 0.969 189 K CB 0.424 32.837 32.500 -0.144 0.000 0.954 189 K HN 0.588 nan 8.250 nan 0.000 0.474 190 N N 3.593 122.152 118.700 -0.235 0.000 2.225 190 N HA -0.131 4.609 4.740 0.000 0.000 0.257 190 N C -1.217 174.122 175.510 -0.286 0.000 1.252 190 N CA 0.636 53.565 53.050 -0.201 0.000 0.833 190 N CB 0.091 38.542 38.487 -0.061 0.000 1.068 190 N HN 0.312 nan 8.380 nan 0.000 0.468 191 F N 0.721 120.720 119.950 0.082 0.000 2.425 191 F HA 0.190 4.717 4.527 0.000 0.000 0.331 191 F C 1.843 177.676 175.800 0.055 0.000 1.085 191 F CA -0.707 57.340 58.000 0.078 0.000 1.028 191 F CB 1.568 40.618 39.000 0.084 0.000 1.177 191 F HN 0.559 nan 8.300 nan 0.000 0.487 192 S N 0.554 116.404 115.700 0.250 0.000 2.406 192 S HA 0.389 4.859 4.470 0.000 0.000 0.228 192 S C 0.750 175.416 174.600 0.110 0.000 1.020 192 S CA 0.666 58.949 58.200 0.138 0.000 0.965 192 S CB -0.337 62.930 63.200 0.111 0.000 0.798 192 S HN 1.004 nan 8.310 nan 0.000 0.488 193 G N -0.594 108.277 108.800 0.118 0.000 2.488 193 G HA2 0.470 4.430 3.960 0.000 0.000 0.301 193 G HA3 0.470 4.430 3.960 0.000 0.000 0.301 193 G C -0.070 174.848 174.900 0.029 0.000 1.339 193 G CA -0.383 44.753 45.100 0.061 0.000 0.803 193 G HN 0.175 nan 8.290 nan 0.000 0.482 194 L N -0.460 120.761 121.223 -0.003 0.000 2.129 194 L HA -0.164 4.176 4.340 0.000 0.000 0.212 194 L C 2.989 179.828 176.870 -0.052 0.000 1.087 194 L CA 1.979 56.797 54.840 -0.035 0.000 0.757 194 L CB -0.016 42.022 42.059 -0.035 0.000 0.896 194 L HN 0.725 nan 8.230 nan 0.000 0.434 195 Q N -0.150 119.629 119.800 -0.035 0.000 2.016 195 Q HA -0.256 4.084 4.340 0.000 0.000 0.200 195 Q C 2.016 177.974 176.000 -0.070 0.000 0.978 195 Q CA 1.835 57.609 55.803 -0.048 0.000 0.833 195 Q CB -0.045 28.675 28.738 -0.030 0.000 0.895 195 Q HN 0.373 nan 8.270 nan 0.000 0.427 196 E N -0.979 119.206 120.200 -0.025 0.000 2.070 196 E HA -0.230 4.120 4.350 0.000 0.000 0.197 196 E C 1.794 178.307 176.600 -0.145 0.000 1.004 196 E CA 1.699 58.103 56.400 0.006 0.000 0.805 196 E CB 0.017 29.835 29.700 0.198 0.000 0.744 196 E HN 0.228 nan 8.360 nan 0.000 0.451 197 V N 1.187 120.938 119.914 -0.272 0.000 2.233 197 V HA -0.320 3.800 4.120 0.000 0.000 0.247 197 V C 2.400 178.364 176.094 -0.217 0.000 1.050 197 V CA 2.228 64.268 62.300 -0.433 0.000 1.010 197 V CB -0.673 30.961 31.823 -0.316 0.000 0.637 197 V HN 0.303 nan 8.190 nan 0.000 0.444 198 R N 0.928 121.342 120.500 -0.144 0.000 2.119 198 R HA -0.215 4.126 4.340 0.000 0.000 0.246 198 R C 2.526 178.728 176.300 -0.163 0.000 1.146 198 R CA 1.956 57.989 56.100 -0.112 0.000 0.962 198 R CB -0.993 29.254 30.300 -0.089 0.000 0.863 198 R HN 0.705 nan 8.270 nan 0.000 0.442 199 S N -0.295 115.266 115.700 -0.231 0.000 2.474 199 S HA -0.136 4.334 4.470 0.000 0.000 0.235 199 S C 1.192 175.506 174.600 -0.477 0.000 0.997 199 S CA 1.070 59.069 58.200 -0.335 0.000 0.949 199 S CB -0.175 62.788 63.200 -0.396 0.000 0.766 199 S HN 0.518 nan 8.310 nan 0.000 0.517 200 H N -0.804 118.084 119.070 -0.305 0.000 2.755 200 H HA 0.420 4.977 4.556 0.000 0.000 0.273 200 H C 1.672 176.584 175.328 -0.693 0.000 1.055 200 H CA 0.194 55.961 56.048 -0.467 0.000 1.191 200 H CB 0.482 29.898 29.762 -0.576 0.000 1.536 200 H HN 0.154 nan 8.280 nan 0.000 0.529 201 V N 1.912 121.622 119.914 -0.339 0.000 2.265 201 V HA -0.309 3.811 4.120 0.000 0.000 0.259 201 V C -0.562 175.411 176.094 -0.201 0.000 1.084 201 V CA 2.465 64.654 62.300 -0.186 0.000 1.076 201 V CB -0.943 30.860 31.823 -0.034 0.000 0.680 201 V HN 0.407 nan 8.190 nan 0.000 0.452 202 P HA -0.127 nan 4.420 nan 0.000 0.220 202 P C 1.513 178.779 177.300 -0.057 0.000 1.148 202 P CA 1.271 64.334 63.100 -0.061 0.000 0.803 202 P CB -0.111 31.564 31.700 -0.043 0.000 0.782 203 K N -1.725 118.548 120.400 -0.212 0.000 2.211 203 K HA -0.085 4.235 4.320 0.000 0.000 0.203 203 K C 1.763 178.426 176.600 0.106 0.000 1.050 203 K CA 1.114 57.344 56.287 -0.096 0.000 0.945 203 K CB -0.544 31.846 32.500 -0.183 0.000 0.732 203 K HN 0.167 nan 8.250 nan 0.000 0.451 204 F N 2.432 122.477 119.950 0.158 0.000 2.031 204 F HA -0.188 4.339 4.527 0.000 0.000 0.295 204 F C 2.155 178.173 175.800 0.364 0.000 1.133 204 F CA 1.167 59.321 58.000 0.258 0.000 1.188 204 F CB -1.080 37.957 39.000 0.062 0.000 0.974 204 F HN 0.009 nan 8.300 nan 0.000 0.473 205 D N 0.204 120.868 120.400 0.441 0.000 2.123 205 D HA -0.161 4.479 4.640 0.000 0.000 0.196 205 D C 2.323 178.880 176.300 0.428 0.000 0.992 205 D CA 1.541 55.784 54.000 0.404 0.000 0.833 205 D CB -0.748 40.209 40.800 0.260 0.000 0.954 205 D HN 0.241 nan 8.370 nan 0.000 0.455 206 A N 0.510 123.507 122.820 0.295 0.000 1.908 206 A HA -0.179 4.141 4.320 0.000 0.000 0.218 206 A C 2.376 180.056 177.584 0.159 0.000 1.181 206 A CA 2.303 54.459 52.037 0.199 0.000 0.627 206 A CB -0.852 18.231 19.000 0.138 0.000 0.818 206 A HN 0.272 nan 8.150 nan 0.000 0.445 207 T N -1.970 112.726 114.554 0.237 0.000 2.812 207 T HA -0.151 4.199 4.350 0.000 0.000 0.264 207 T C 1.500 176.127 174.700 -0.122 0.000 1.042 207 T CA 1.211 63.335 62.100 0.041 0.000 1.140 207 T CB -0.384 68.589 68.868 0.175 0.000 0.870 207 T HN 0.743 nan 8.240 nan 0.000 0.445 208 W N 2.657 124.027 121.300 0.118 0.000 2.317 208 W HA -0.138 4.522 4.660 0.000 0.000 0.318 208 W C 2.562 179.088 176.519 0.013 0.000 1.227 208 W CA 1.377 58.838 57.345 0.193 0.000 1.269 208 W CB -0.771 28.916 29.460 0.379 0.000 1.155 208 W HN 0.245 nan 8.180 nan 0.000 0.484 209 A N -0.074 122.674 122.820 -0.119 0.000 1.883 209 A HA -0.228 4.092 4.320 0.000 0.000 0.217 209 A C 1.946 179.309 177.584 -0.367 0.000 1.186 209 A CA 2.791 54.604 52.037 -0.373 0.000 0.624 209 A CB -1.451 17.549 19.000 -0.001 0.000 0.822 209 A HN 0.366 nan 8.150 nan 0.000 0.444 210 T N 0.370 114.768 114.554 -0.261 0.000 2.708 210 T HA -0.030 4.320 4.350 0.000 0.000 0.266 210 T C 2.255 176.755 174.700 -0.335 0.000 1.037 210 T CA 1.701 63.648 62.100 -0.255 0.000 1.146 210 T CB -0.586 68.156 68.868 -0.209 0.000 0.865 210 T HN 0.631 nan 8.240 nan 0.000 0.435 211 A N 1.644 124.154 122.820 -0.517 0.000 1.917 211 A HA -0.204 4.116 4.320 0.000 0.000 0.219 211 A C 2.342 179.729 177.584 -0.329 0.000 1.182 211 A CA 1.917 53.618 52.037 -0.559 0.000 0.633 211 A CB -0.622 17.679 19.000 -1.164 0.000 0.819 211 A HN 0.385 nan 8.150 nan 0.000 0.448 212 R N -0.784 119.460 120.500 -0.427 0.000 2.062 212 R HA -0.148 4.192 4.340 0.000 0.000 0.231 212 R C 2.399 178.574 176.300 -0.210 0.000 1.136 212 R CA 1.621 57.520 56.100 -0.335 0.000 0.948 212 R CB -0.308 29.640 30.300 -0.586 0.000 0.845 212 R HN 0.786 nan 8.270 nan 0.000 0.430 213 E N 0.008 120.072 120.200 -0.228 0.000 2.085 213 E HA -0.172 4.178 4.350 0.000 0.000 0.194 213 E C 1.833 178.379 176.600 -0.090 0.000 0.994 213 E CA 1.473 57.791 56.400 -0.137 0.000 0.801 213 E CB 0.084 29.704 29.700 -0.133 0.000 0.743 213 E HN 0.155 nan 8.360 nan 0.000 0.453 214 V N 0.933 120.784 119.914 -0.105 0.000 2.343 214 V HA -0.245 3.875 4.120 0.000 0.000 0.247 214 V C 2.371 178.451 176.094 -0.023 0.000 1.051 214 V CA 2.182 64.442 62.300 -0.067 0.000 1.036 214 V CB -0.649 31.125 31.823 -0.082 0.000 0.654 214 V HN 0.407 nan 8.190 nan 0.000 0.451 215 T N 0.175 114.726 114.554 -0.005 0.000 2.737 215 T HA -0.107 4.243 4.350 0.000 0.000 0.265 215 T C 1.874 176.610 174.700 0.059 0.000 1.038 215 T CA 1.174 63.303 62.100 0.049 0.000 1.144 215 T CB -0.269 68.661 68.868 0.103 0.000 0.866 215 T HN 0.120 nan 8.240 nan 0.000 0.434 216 L N 1.403 122.642 121.223 0.027 0.000 1.970 216 L HA -0.036 4.304 4.340 0.000 0.000 0.212 216 L C 2.464 179.390 176.870 0.093 0.000 1.071 216 L CA 1.768 56.642 54.840 0.057 0.000 0.751 216 L CB -1.159 40.906 42.059 0.010 0.000 0.889 216 L HN 0.216 nan 8.230 nan 0.000 0.432 217 K N -1.054 119.368 120.400 0.037 0.000 2.020 217 K HA -0.201 4.119 4.320 0.000 0.000 0.212 217 K C 1.909 178.524 176.600 0.025 0.000 1.050 217 K CA 2.234 58.534 56.287 0.022 0.000 0.929 217 K CB -0.155 32.342 32.500 -0.006 0.000 0.714 217 K HN 0.336 nan 8.250 nan 0.000 0.443 218 T N 0.463 115.032 114.554 0.025 0.000 2.746 218 T HA -0.143 4.207 4.350 0.000 0.000 0.267 218 T C 1.438 176.150 174.700 0.021 0.000 1.039 218 T CA 1.357 63.462 62.100 0.009 0.000 1.142 218 T CB -0.408 68.454 68.868 -0.009 0.000 0.866 218 T HN 0.289 nan 8.240 nan 0.000 0.444 219 F N 2.302 122.222 119.950 -0.051 0.000 2.102 219 F HA 0.028 4.555 4.527 0.000 0.000 0.298 219 F C 2.460 178.240 175.800 -0.032 0.000 1.105 219 F CA 0.956 58.929 58.000 -0.045 0.000 1.239 219 F CB -0.703 38.273 39.000 -0.040 0.000 0.991 219 F HN 0.141 nan 8.300 nan 0.000 0.474 220 A N 0.043 122.858 122.820 -0.009 0.000 1.858 220 A HA -0.180 4.140 4.320 0.000 0.000 0.216 220 A C 2.140 179.649 177.584 -0.125 0.000 1.190 220 A CA 1.928 53.923 52.037 -0.069 0.000 0.617 220 A CB -0.854 18.166 19.000 0.034 0.000 0.827 220 A HN 0.549 nan 8.150 nan 0.000 0.443 221 E N -0.292 119.862 120.200 -0.078 0.000 2.076 221 E HA -0.069 4.281 4.350 0.000 0.000 0.190 221 E C -0.029 176.523 176.600 -0.080 0.000 0.979 221 E CA 0.260 56.621 56.400 -0.065 0.000 0.807 221 E CB -0.123 29.557 29.700 -0.034 0.000 0.761 221 E HN 0.510 nan 8.360 nan 0.000 0.454 222 D N 1.561 121.903 120.400 -0.097 0.000 2.451 222 D HA -0.061 4.579 4.640 0.000 0.000 0.254 222 D C -0.478 175.757 176.300 -0.109 0.000 1.204 222 D CA 0.276 54.222 54.000 -0.090 0.000 0.896 222 D CB 0.196 40.947 40.800 -0.083 0.000 1.136 222 D HN -0.075 nan 8.370 nan 0.000 0.499 223 N N 2.656 121.321 118.700 -0.057 0.000 2.801 223 N HA 0.128 4.868 4.740 0.000 0.000 0.235 223 N C -1.366 174.141 175.510 -0.006 0.000 1.069 223 N CA -0.319 52.710 53.050 -0.035 0.000 0.946 223 N CB 0.376 38.862 38.487 -0.001 0.000 1.212 223 N HN 0.214 nan 8.380 nan 0.000 0.509 224 S N 1.501 117.186 115.700 -0.025 0.000 2.689 224 S HA 0.795 5.266 4.470 0.000 0.000 0.306 224 S C 0.182 174.780 174.600 -0.004 0.000 1.104 224 S CA -0.468 57.725 58.200 -0.011 0.000 0.973 224 S CB 1.322 64.505 63.200 -0.028 0.000 1.121 224 S HN 0.431 nan 8.310 nan 0.000 0.523 225 A N 1.263 124.052 122.820 -0.052 0.000 2.594 225 A HA 0.605 4.925 4.320 0.000 0.000 0.287 225 A C 0.169 177.681 177.584 -0.119 0.000 1.227 225 A CA -0.280 51.681 52.037 -0.127 0.000 0.952 225 A CB -0.066 18.712 19.000 -0.370 0.000 1.161 225 A HN 0.557 nan 8.150 nan 0.000 0.524 226 S N -0.463 115.212 115.700 -0.041 0.000 2.721 226 S HA 0.308 4.778 4.470 0.000 0.000 0.264 226 S C 0.935 175.551 174.600 0.027 0.000 1.161 226 S CA -0.382 57.819 58.200 0.002 0.000 1.113 226 S CB 1.073 64.239 63.200 -0.056 0.000 1.079 226 S HN 0.145 nan 8.310 nan 0.000 0.479 227 V N 4.637 124.586 119.914 0.058 0.000 2.392 227 V HA -0.199 3.921 4.120 0.000 0.000 0.249 227 V C 2.366 178.478 176.094 0.030 0.000 1.059 227 V CA 1.879 64.205 62.300 0.044 0.000 1.051 227 V CB -0.541 31.310 31.823 0.046 0.000 0.658 227 V HN 0.686 nan 8.190 nan 0.000 0.455 228 Q N 0.297 120.117 119.800 0.034 0.000 2.077 228 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 228 Q C 2.389 178.408 176.000 0.033 0.000 0.989 228 Q CA 2.258 58.080 55.803 0.031 0.000 0.853 228 Q CB -0.811 27.938 28.738 0.018 0.000 0.907 228 Q HN 0.655 nan 8.270 nan 0.000 0.418 229 A N -0.074 122.751 122.820 0.008 0.000 1.883 229 A HA -0.251 4.069 4.320 0.000 0.000 0.217 229 A C 2.289 179.901 177.584 0.047 0.000 1.186 229 A CA 2.194 54.237 52.037 0.011 0.000 0.624 229 A CB -1.197 17.789 19.000 -0.024 0.000 0.822 229 A HN 0.457 nan 8.150 nan 0.000 0.444 230 T N 0.465 115.026 114.554 0.012 0.000 2.708 230 T HA -0.188 4.162 4.350 0.000 0.000 0.266 230 T C 1.958 176.621 174.700 -0.061 0.000 1.037 230 T CA 1.865 63.958 62.100 -0.013 0.000 1.146 230 T CB -0.415 68.447 68.868 -0.010 0.000 0.865 230 T HN 0.490 nan 8.240 nan 0.000 0.435 231 M N -0.122 119.427 119.600 -0.086 0.000 2.065 231 M HA -0.109 4.371 4.480 0.000 0.000 0.259 231 M C 2.240 178.434 176.300 -0.175 0.000 1.069 231 M CA 1.899 57.044 55.300 -0.259 0.000 1.110 231 M CB -0.746 31.770 32.600 -0.140 0.000 1.328 231 M HN 0.189 nan 8.290 nan 0.000 0.405 232 Y N 1.619 121.852 120.300 -0.111 0.000 2.053 232 Y HA -0.312 4.238 4.550 0.000 0.000 0.277 232 Y C 2.362 178.228 175.900 -0.056 0.000 1.159 232 Y CA 1.986 60.054 58.100 -0.053 0.000 1.125 232 Y CB -0.306 38.136 38.460 -0.030 0.000 0.969 232 Y HN 0.076 nan 8.280 nan 0.000 0.492 233 K N -0.481 119.952 120.400 0.055 0.000 2.127 233 K HA -0.281 4.040 4.320 0.000 0.000 0.208 233 K C 2.121 178.654 176.600 -0.112 0.000 1.047 233 K CA 2.219 58.492 56.287 -0.024 0.000 0.927 233 K CB -0.347 32.162 32.500 0.014 0.000 0.716 233 K HN 0.458 nan 8.250 nan 0.000 0.450 234 M N -0.006 119.508 119.600 -0.145 0.000 2.086 234 M HA -0.177 4.303 4.480 0.000 0.000 0.261 234 M C 2.472 178.740 176.300 -0.053 0.000 1.067 234 M CA 1.698 56.918 55.300 -0.134 0.000 1.116 234 M CB -0.392 32.011 32.600 -0.328 0.000 1.348 234 M HN 0.231 nan 8.290 nan 0.000 0.407 235 A N 0.093 122.873 122.820 -0.067 0.000 1.877 235 A HA -0.185 4.136 4.320 0.000 0.000 0.216 235 A C 1.937 179.425 177.584 -0.160 0.000 1.186 235 A CA 1.748 53.775 52.037 -0.016 0.000 0.620 235 A CB -0.760 18.226 19.000 -0.024 0.000 0.822 235 A HN 0.502 nan 8.150 nan 0.000 0.443 236 E N -0.392 119.628 120.200 -0.299 0.000 2.033 236 E HA -0.292 4.058 4.350 0.000 0.000 0.199 236 E C 2.315 178.830 176.600 -0.141 0.000 1.011 236 E CA 1.832 58.083 56.400 -0.249 0.000 0.815 236 E CB -0.246 29.305 29.700 -0.248 0.000 0.755 236 E HN 0.756 nan 8.360 nan 0.000 0.451 237 Q N 0.104 119.834 119.800 -0.116 0.000 2.135 237 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 237 Q C 2.249 178.185 176.000 -0.107 0.000 0.981 237 Q CA 1.190 56.938 55.803 -0.092 0.000 0.856 237 Q CB -0.133 28.559 28.738 -0.077 0.000 0.902 237 Q HN 0.395 nan 8.270 nan 0.000 0.425 238 I N 0.260 120.760 120.570 -0.118 0.000 2.252 238 I HA -0.254 3.916 4.170 0.000 0.000 0.245 238 I C 2.095 178.112 176.117 -0.166 0.000 1.102 238 I CA 0.968 62.168 61.300 -0.166 0.000 1.385 238 I CB -0.183 37.708 38.000 -0.182 0.000 1.064 238 I HN 0.236 nan 8.210 nan 0.000 0.414 239 L N 0.555 121.699 121.223 -0.132 0.000 2.056 239 L HA -0.179 4.161 4.340 0.000 0.000 0.207 239 L C 2.868 179.681 176.870 -0.095 0.000 1.078 239 L CA 1.281 56.052 54.840 -0.116 0.000 0.749 239 L CB -0.642 41.357 42.059 -0.101 0.000 0.901 239 L HN 0.217 nan 8.230 nan 0.000 0.433 240 A N 0.059 122.828 122.820 -0.087 0.000 1.902 240 A HA -0.188 4.132 4.320 0.000 0.000 0.217 240 A C 2.277 179.824 177.584 -0.061 0.000 1.181 240 A CA 1.387 53.386 52.037 -0.064 0.000 0.623 240 A CB -0.434 18.531 19.000 -0.058 0.000 0.818 240 A HN 0.333 nan 8.150 nan 0.000 0.443 241 R N -1.379 119.073 120.500 -0.080 0.000 2.323 241 R HA 0.035 4.375 4.340 0.000 0.000 0.198 241 R C 0.088 176.348 176.300 -0.068 0.000 0.988 241 R CA 0.746 56.802 56.100 -0.073 0.000 1.041 241 R CB 0.045 30.292 30.300 -0.089 0.000 0.926 241 R HN 0.568 nan 8.270 nan 0.000 0.476 242 Q N -0.139 119.613 119.800 -0.080 0.000 2.567 242 Q HA 0.048 4.388 4.340 0.000 0.000 0.233 242 Q C -0.205 175.762 176.000 -0.054 0.000 0.833 242 Q CA -0.177 55.590 55.803 -0.060 0.000 0.844 242 Q CB 1.511 30.188 28.738 -0.102 0.000 1.423 242 Q HN -0.148 nan 8.270 nan 0.000 0.442 243 Q N 2.639 122.435 119.800 -0.008 0.000 2.170 243 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 243 Q C 0.817 176.823 176.000 0.011 0.000 0.976 243 Q CA 1.412 57.215 55.803 0.000 0.000 0.858 243 Q CB 0.131 28.881 28.738 0.019 0.000 0.907 243 Q HN 0.735 nan 8.270 nan 0.000 0.433 244 L N 0.094 121.354 121.223 0.061 0.000 2.456 244 L HA 0.010 4.350 4.340 0.000 0.000 0.224 244 L C -0.016 176.891 176.870 0.062 0.000 1.148 244 L CA 0.699 55.615 54.840 0.126 0.000 0.825 244 L CB -0.459 41.794 42.059 0.322 0.000 0.937 244 L HN 0.203 nan 8.230 nan 0.000 0.450 245 I N -0.590 119.909 120.570 -0.118 0.000 2.441 245 I HA 0.034 4.204 4.170 0.000 0.000 0.287 245 I C 1.586 177.634 176.117 -0.114 0.000 1.049 245 I CA 0.180 61.337 61.300 -0.239 0.000 1.381 245 I CB 0.874 38.678 38.000 -0.327 0.000 1.409 245 I HN 0.199 nan 8.210 nan 0.000 0.523 246 E N 2.550 122.696 120.200 -0.091 0.000 2.162 246 E HA 0.060 4.410 4.350 0.000 0.000 0.193 246 E C -0.199 176.372 176.600 -0.047 0.000 0.953 246 E CA 0.726 57.093 56.400 -0.054 0.000 0.849 246 E CB 0.519 30.195 29.700 -0.039 0.000 0.810 246 E HN 0.789 nan 8.360 nan 0.000 0.470 247 T N -1.472 113.052 114.554 -0.050 0.000 2.883 247 T HA 0.584 4.934 4.350 0.000 0.000 0.301 247 T C -0.642 174.043 174.700 -0.025 0.000 1.158 247 T CA -0.854 61.227 62.100 -0.032 0.000 1.007 247 T CB 2.308 71.164 68.868 -0.019 0.000 1.186 247 T HN -0.185 nan 8.240 nan 0.000 0.499 248 V N 0.955 120.865 119.914 -0.007 0.000 2.735 248 V HA 0.714 4.834 4.120 0.000 0.000 0.310 248 V C -0.634 175.468 176.094 0.013 0.000 1.061 248 V CA -0.704 61.603 62.300 0.011 0.000 0.913 248 V CB 1.818 33.655 31.823 0.023 0.000 1.005 248 V HN 1.068 nan 8.190 nan 0.000 0.428 249 E N 2.649 122.815 120.200 -0.056 0.000 2.246 249 E HA 0.522 4.872 4.350 0.000 0.000 0.266 249 E C -2.147 174.363 176.600 -0.150 0.000 0.880 249 E CA -0.531 55.848 56.400 -0.035 0.000 0.762 249 E CB 1.770 31.443 29.700 -0.044 0.000 1.180 249 E HN 0.614 nan 8.360 nan 0.000 0.416 250 Y N 1.590 121.910 120.300 0.033 0.000 2.377 250 Y HA 0.411 4.962 4.550 0.000 0.000 0.339 250 Y C -0.040 175.872 175.900 0.020 0.000 1.011 250 Y CA -0.464 57.655 58.100 0.033 0.000 1.093 250 Y CB 2.429 40.911 38.460 0.036 0.000 1.201 250 Y HN 0.341 nan 8.280 nan 0.000 0.455 251 S N 4.644 120.442 115.700 0.163 0.000 2.659 251 S HA 0.654 5.124 4.470 0.000 0.000 0.312 251 S C -1.473 173.185 174.600 0.096 0.000 1.114 251 S CA -0.608 57.648 58.200 0.093 0.000 1.063 251 S CB 0.110 63.330 63.200 0.034 0.000 0.996 251 S HN 0.585 nan 8.310 nan 0.000 0.478 252 L N 6.872 128.139 121.223 0.073 0.000 2.345 252 L HA 0.466 4.806 4.340 0.000 0.000 0.274 252 L C -2.415 174.457 176.870 0.004 0.000 0.999 252 L CA -1.930 52.934 54.840 0.040 0.000 0.849 252 L CB 2.133 44.217 42.059 0.042 0.000 1.220 252 L HN 0.438 nan 8.230 nan 0.000 0.422 253 P HA 0.089 nan 4.420 nan 0.000 0.274 253 P C -0.687 176.561 177.300 -0.086 0.000 1.470 253 P CA -0.409 62.665 63.100 -0.044 0.000 1.001 253 P CB 0.193 31.867 31.700 -0.042 0.000 1.332 254 N N 3.013 121.647 118.700 -0.110 0.000 2.440 254 N HA -0.010 4.730 4.740 0.000 0.000 0.265 254 N C -0.522 174.731 175.510 -0.428 0.000 1.239 254 N CA -0.164 52.763 53.050 -0.205 0.000 0.909 254 N CB 0.307 38.726 38.487 -0.114 0.000 1.066 254 N HN 0.137 nan 8.380 nan 0.000 0.474 255 K N 2.861 123.076 120.400 -0.307 0.000 2.253 255 K HA 0.190 4.510 4.320 0.000 0.000 0.277 255 K C -0.576 175.876 176.600 -0.247 0.000 1.053 255 K CA -0.763 55.342 56.287 -0.304 0.000 0.892 255 K CB 0.663 33.105 32.500 -0.096 0.000 1.102 255 K HN 0.601 nan 8.250 nan 0.000 0.469 256 H N 2.140 121.185 119.070 -0.041 0.000 2.511 256 H HA 0.154 4.710 4.556 0.000 0.000 0.346 256 H C -0.707 174.532 175.328 -0.147 0.000 1.128 256 H CA -0.040 56.006 56.048 -0.003 0.000 1.342 256 H CB 0.578 30.330 29.762 -0.016 0.000 1.470 256 H HN 0.445 nan 8.280 nan 0.000 0.546 257 Y N 1.904 122.287 120.300 0.139 0.000 2.332 257 Y HA 0.175 4.725 4.550 0.000 0.000 0.326 257 Y C -0.495 175.685 175.900 0.466 0.000 0.978 257 Y CA -0.718 57.470 58.100 0.147 0.000 1.205 257 Y CB 0.616 39.114 38.460 0.062 0.000 1.131 257 Y HN 0.392 nan 8.280 nan 0.000 0.462 258 F N 1.555 121.701 119.950 0.326 0.000 2.371 258 F HA 0.333 4.860 4.527 0.000 0.000 0.329 258 F C 0.854 176.800 175.800 0.244 0.000 1.107 258 F CA -1.636 56.517 58.000 0.255 0.000 1.137 258 F CB 0.776 39.850 39.000 0.124 0.000 1.214 258 F HN 0.425 nan 8.300 nan 0.000 0.536 259 E N 1.471 121.836 120.200 0.275 0.000 2.373 259 E HA 0.357 4.707 4.350 0.000 0.000 0.263 259 E C -0.774 175.819 176.600 -0.012 0.000 1.073 259 E CA -0.266 56.074 56.400 -0.100 0.000 0.894 259 E CB 1.166 30.799 29.700 -0.112 0.000 1.008 259 E HN 0.363 nan 8.360 nan 0.000 0.420 260 I N 2.271 122.786 120.570 -0.092 0.000 2.411 260 I HA 0.080 4.250 4.170 0.000 0.000 0.284 260 I C -0.445 175.684 176.117 0.019 0.000 1.012 260 I CA -0.688 60.624 61.300 0.021 0.000 1.119 260 I CB 1.370 39.394 38.000 0.040 0.000 1.261 260 I HN 0.368 nan 8.210 nan 0.000 0.448 261 D N 7.335 127.784 120.400 0.082 0.000 2.339 261 D HA 0.171 4.811 4.640 0.000 0.000 0.256 261 D C 0.275 176.671 176.300 0.160 0.000 1.214 261 D CA 0.338 54.399 54.000 0.100 0.000 0.877 261 D CB 1.203 42.080 40.800 0.128 0.000 1.111 261 D HN 0.478 nan 8.370 nan 0.000 0.478 262 L N 3.131 124.346 121.223 -0.013 0.000 2.906 262 L HA 0.003 4.343 4.340 0.000 0.000 0.255 262 L C 2.201 178.815 176.870 -0.427 0.000 1.166 262 L CA -0.074 54.603 54.840 -0.271 0.000 0.977 262 L CB 0.103 42.026 42.059 -0.227 0.000 1.313 262 L HN 0.386 nan 8.230 nan 0.000 0.549 263 S N 1.137 116.749 115.700 -0.147 0.000 2.387 263 S HA -0.228 4.242 4.470 0.000 0.000 0.230 263 S C 1.811 176.367 174.600 -0.074 0.000 1.035 263 S CA 1.279 59.433 58.200 -0.077 0.000 1.014 263 S CB -0.585 62.631 63.200 0.027 0.000 0.836 263 S HN 0.688 nan 8.310 nan 0.000 0.466 264 W N 1.535 122.867 121.300 0.053 0.000 2.480 264 W HA 0.072 4.732 4.660 0.000 0.000 0.257 264 W C 0.718 177.289 176.519 0.087 0.000 1.235 264 W CA 0.531 57.909 57.345 0.055 0.000 1.218 264 W CB -1.263 28.228 29.460 0.052 0.000 1.131 264 W HN 0.558 nan 8.180 nan 0.000 0.606 265 H N 1.510 120.176 119.070 -0.674 0.000 2.718 265 H HA 0.250 4.806 4.556 0.000 0.000 0.295 265 H C 0.581 175.719 175.328 -0.317 0.000 1.051 265 H CA -0.742 54.946 56.048 -0.599 0.000 1.260 265 H CB 0.205 29.293 29.762 -1.122 0.000 1.403 265 H HN -0.026 nan 8.280 nan 0.000 0.488 266 K N 3.716 123.870 120.400 -0.409 0.000 3.012 266 K HA -0.216 4.104 4.320 0.000 0.000 0.259 266 K C 0.755 177.265 176.600 -0.149 0.000 0.989 266 K CA 0.698 56.816 56.287 -0.281 0.000 0.728 266 K CB -1.663 30.624 32.500 -0.355 0.000 1.260 266 K HN 1.120 nan 8.250 nan 0.000 0.480 267 G N 0.396 109.127 108.800 -0.115 0.000 2.390 267 G HA2 -0.294 3.666 3.960 0.000 0.000 0.299 267 G HA3 -0.294 3.666 3.960 0.000 0.000 0.299 267 G C 0.022 174.877 174.900 -0.074 0.000 1.002 267 G CA 0.101 45.158 45.100 -0.072 0.000 0.979 267 G HN 0.224 nan 8.290 nan 0.000 0.513 268 L N 0.157 121.317 121.223 -0.104 0.000 2.455 268 L HA 0.294 4.634 4.340 0.000 0.000 0.272 268 L C 0.567 177.393 176.870 -0.073 0.000 1.174 268 L CA 0.094 54.883 54.840 -0.086 0.000 0.869 268 L CB 1.005 42.996 42.059 -0.112 0.000 1.130 268 L HN 0.306 nan 8.230 nan 0.000 0.474 269 Q N 3.727 123.498 119.800 -0.048 0.000 2.390 269 Q HA 0.218 4.558 4.340 0.000 0.000 0.249 269 Q C -0.066 175.912 176.000 -0.037 0.000 0.996 269 Q CA 0.122 55.905 55.803 -0.034 0.000 0.899 269 Q CB 0.713 29.439 28.738 -0.019 0.000 1.216 269 Q HN 0.536 nan 8.270 nan 0.000 0.465 270 N N 0.903 119.575 118.700 -0.047 0.000 2.307 270 N HA 0.021 4.761 4.740 0.000 0.000 0.248 270 N C -0.977 174.476 175.510 -0.096 0.000 1.322 270 N CA 0.088 53.097 53.050 -0.068 0.000 0.861 270 N CB 0.849 39.286 38.487 -0.083 0.000 1.303 270 N HN 0.487 nan 8.380 nan 0.000 0.498 271 T N -4.603 109.919 114.554 -0.053 0.000 2.910 271 T HA 0.766 5.116 4.350 0.000 0.000 0.287 271 T C 1.079 175.781 174.700 0.003 0.000 1.050 271 T CA -0.140 61.934 62.100 -0.044 0.000 1.011 271 T CB 1.386 70.245 68.868 -0.014 0.000 1.195 271 T HN 0.174 nan 8.240 nan 0.000 0.540 272 G N 1.584 110.406 108.800 0.037 0.000 2.660 272 G HA2 -0.400 3.560 3.960 0.000 0.000 0.321 272 G HA3 -0.400 3.560 3.960 0.000 0.000 0.321 272 G C 0.851 175.801 174.900 0.083 0.000 1.246 272 G CA 1.034 46.180 45.100 0.076 0.000 1.000 272 G HN 0.992 nan 8.290 nan 0.000 0.550 273 K N 1.090 121.531 120.400 0.067 0.000 2.283 273 K HA 0.065 4.385 4.320 0.000 0.000 0.202 273 K C 2.146 178.782 176.600 0.059 0.000 1.048 273 K CA 1.764 58.090 56.287 0.066 0.000 0.948 273 K CB -0.306 32.221 32.500 0.045 0.000 0.742 273 K HN 0.528 nan 8.250 nan 0.000 0.458 274 N N -0.250 118.475 118.700 0.041 0.000 2.336 274 N HA 0.122 4.862 4.740 0.000 0.000 0.189 274 N C -0.600 174.923 175.510 0.022 0.000 1.113 274 N CA 0.046 53.113 53.050 0.028 0.000 0.858 274 N CB 0.596 39.088 38.487 0.009 0.000 0.970 274 N HN 0.057 nan 8.380 nan 0.000 0.471 275 A N 1.016 123.849 122.820 0.021 0.000 2.545 275 A HA 0.014 4.334 4.320 0.000 0.000 0.253 275 A C 0.751 178.405 177.584 0.117 0.000 1.074 275 A CA 0.432 52.438 52.037 -0.051 0.000 0.760 275 A CB 0.228 19.146 19.000 -0.137 0.000 1.005 275 A HN 0.305 nan 8.150 nan 0.000 0.506 276 E N 1.688 121.933 120.200 0.075 0.000 2.564 276 E HA 0.119 4.469 4.350 0.000 0.000 0.203 276 E C -0.517 176.259 176.600 0.293 0.000 0.867 276 E CA 0.136 56.657 56.400 0.201 0.000 1.250 276 E CB 0.530 30.289 29.700 0.098 0.000 1.215 276 E HN 0.470 nan 8.360 nan 0.000 0.566 277 V N 2.657 122.646 119.914 0.126 0.000 2.394 277 V HA 0.322 4.443 4.120 0.000 0.000 0.282 277 V C -0.922 175.239 176.094 0.113 0.000 1.031 277 V CA -0.174 62.231 62.300 0.174 0.000 0.881 277 V CB 0.532 32.400 31.823 0.075 0.000 0.982 277 V HN 0.040 nan 8.190 nan 0.000 0.451 278 F N 2.215 122.243 119.950 0.131 0.000 2.577 278 F HA 0.760 5.287 4.527 0.000 0.000 0.318 278 F C 0.343 176.239 175.800 0.159 0.000 1.065 278 F CA -0.940 57.167 58.000 0.178 0.000 0.929 278 F CB 1.941 41.094 39.000 0.255 0.000 1.237 278 F HN 0.450 nan 8.300 nan 0.000 0.468 279 A N 3.243 126.255 122.820 0.320 0.000 2.341 279 A HA 0.671 4.991 4.320 0.000 0.000 0.326 279 A C -2.727 174.836 177.584 -0.036 0.000 1.402 279 A CA -1.701 50.418 52.037 0.137 0.000 0.957 279 A CB -0.336 18.730 19.000 0.109 0.000 1.151 279 A HN 0.336 nan 8.150 nan 0.000 0.533 280 P HA 0.112 nan 4.420 nan 0.000 0.267 280 P C -0.659 176.343 177.300 -0.496 0.000 1.205 280 P CA 0.226 62.906 63.100 -0.701 0.000 0.765 280 P CB 0.585 31.881 31.700 -0.674 0.000 0.828 281 Q N 1.919 121.371 119.800 -0.580 0.000 2.278 281 Q HA 0.210 4.550 4.340 0.000 0.000 0.257 281 Q C 0.884 176.708 176.000 -0.293 0.000 0.928 281 Q CA -0.174 55.368 55.803 -0.434 0.000 0.932 281 Q CB 1.388 29.775 28.738 -0.584 0.000 1.221 281 Q HN 0.373 nan 8.270 nan 0.000 0.434 282 S N 2.051 117.632 115.700 -0.198 0.000 2.383 282 S HA -0.110 4.360 4.470 0.000 0.000 0.227 282 S C 0.142 174.680 174.600 -0.104 0.000 1.026 282 S CA 1.501 59.618 58.200 -0.138 0.000 0.981 282 S CB 0.151 63.293 63.200 -0.097 0.000 0.818 282 S HN 0.802 nan 8.310 nan 0.000 0.472 283 D N -1.164 119.185 120.400 -0.085 0.000 2.671 283 D HA 0.434 5.074 4.640 0.000 0.000 0.273 283 D C -2.952 173.343 176.300 -0.008 0.000 1.264 283 D CA -1.413 52.565 54.000 -0.036 0.000 0.788 283 D CB 0.344 41.129 40.800 -0.025 0.000 1.324 283 D HN -0.077 nan 8.370 nan 0.000 0.424 284 P HA 0.331 nan 4.420 nan 0.000 0.297 284 P C -1.053 176.312 177.300 0.108 0.000 1.303 284 P CA -0.620 62.510 63.100 0.049 0.000 0.753 284 P CB 0.355 32.086 31.700 0.052 0.000 1.281 285 N N -2.297 116.458 118.700 0.091 0.000 2.308 285 N HA 0.286 5.026 4.740 0.000 0.000 0.283 285 N C -0.220 175.356 175.510 0.110 0.000 1.105 285 N CA -0.680 52.428 53.050 0.096 0.000 0.840 285 N CB 1.561 40.002 38.487 -0.077 0.000 1.633 285 N HN 0.459 nan 8.380 nan 0.000 0.476 286 G N 0.159 109.074 108.800 0.191 0.000 2.614 286 G HA2 0.397 4.358 3.960 0.000 0.000 0.239 286 G HA3 0.397 4.358 3.960 0.000 0.000 0.239 286 G C -0.685 174.220 174.900 0.008 0.000 1.240 286 G CA -0.273 44.880 45.100 0.089 0.000 0.842 286 G HN 0.578 nan 8.290 nan 0.000 0.584 287 L N 1.265 122.491 121.223 0.006 0.000 2.491 287 L HA 0.606 4.946 4.340 0.000 0.000 0.267 287 L C -1.295 175.581 176.870 0.009 0.000 0.971 287 L CA -0.577 54.264 54.840 0.001 0.000 0.857 287 L CB 1.715 43.774 42.059 -0.000 0.000 1.226 287 L HN 0.351 nan 8.230 nan 0.000 0.408 288 I N 4.631 125.210 120.570 0.016 0.000 2.404 288 I HA 0.574 4.744 4.170 0.000 0.000 0.293 288 I C -0.173 175.973 176.117 0.049 0.000 0.992 288 I CA -0.140 61.178 61.300 0.029 0.000 1.149 288 I CB 1.771 39.789 38.000 0.030 0.000 1.315 288 I HN 0.522 nan 8.210 nan 0.000 0.446 289 K N 4.449 124.880 120.400 0.052 0.000 2.444 289 K HA 0.935 5.255 4.320 0.000 0.000 0.252 289 K C -1.435 175.214 176.600 0.081 0.000 0.993 289 K CA -0.775 55.554 56.287 0.070 0.000 0.847 289 K CB 2.605 35.133 32.500 0.046 0.000 1.340 289 K HN 0.840 nan 8.250 nan 0.000 0.446 290 C N -1.086 118.276 119.300 0.103 0.000 3.276 290 C HA 0.425 4.885 4.460 0.000 0.000 0.394 290 C C -1.340 173.719 174.990 0.116 0.000 1.065 290 C CA -0.718 58.365 59.018 0.108 0.000 1.159 290 C CB 0.789 28.608 27.740 0.130 0.000 1.527 290 C HN 0.751 nan 8.230 nan 0.000 0.571 291 T N 3.440 118.046 114.554 0.088 0.000 2.770 291 T HA 0.648 4.998 4.350 0.000 0.000 0.283 291 T C -0.167 174.580 174.700 0.078 0.000 0.988 291 T CA -0.383 61.758 62.100 0.069 0.000 0.957 291 T CB 1.401 70.291 68.868 0.038 0.000 0.930 291 T HN 0.894 nan 8.240 nan 0.000 0.443 292 V N 2.602 122.556 119.914 0.067 0.000 2.513 292 V HA 0.902 5.022 4.120 0.000 0.000 0.299 292 V C 0.639 176.741 176.094 0.013 0.000 1.035 292 V CA -0.495 61.835 62.300 0.050 0.000 0.889 292 V CB 1.819 33.629 31.823 -0.022 0.000 0.988 292 V HN 1.044 nan 8.190 nan 0.000 0.440 293 G N 3.260 112.072 108.800 0.019 0.000 3.105 293 G HA2 0.649 4.609 3.960 0.000 0.000 0.277 293 G HA3 0.649 4.609 3.960 0.000 0.000 0.277 293 G C -1.090 173.810 174.900 -0.000 0.000 1.375 293 G CA -1.118 43.983 45.100 0.001 0.000 0.962 293 G HN 0.571 nan 8.290 nan 0.000 0.541 294 R N 0.145 120.642 120.500 -0.005 0.000 2.357 294 R HA 0.493 4.833 4.340 0.000 0.000 0.296 294 R C 0.336 176.643 176.300 0.011 0.000 1.052 294 R CA -0.204 55.895 56.100 -0.003 0.000 0.988 294 R CB 1.308 31.602 30.300 -0.010 0.000 1.025 294 R HN 0.380 nan 8.270 nan 0.000 0.469 295 S N 1.089 116.799 115.700 0.018 0.000 2.573 295 S HA 0.500 4.970 4.470 0.000 0.000 0.277 295 S C 0.133 174.742 174.600 0.015 0.000 1.346 295 S CA 0.587 58.801 58.200 0.024 0.000 1.034 295 S CB 0.760 63.978 63.200 0.030 0.000 0.879 295 S HN 0.763 nan 8.310 nan 0.000 0.528 296 S N 0.000 115.709 115.700 0.015 0.000 2.498 296 S HA 0.000 4.470 4.470 0.000 0.000 0.327 296 S CA 0.000 nan 58.200 nan 0.000 1.107 296 S CB 0.000 nan 63.200 nan 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517