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 3jxu_1_A DATA FIRST_RESID 4 DATA SEQUENCE AAAIGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVALNP QNTVFDAKRL IGRKFGDPVV QSDMKHWPFQ VINDGDKPKV DATA SEQUENCE QVSYKGETKA FYPEEISSMV LTKMKEIAEA YLGYPVTNAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGV IAGLNVLRII NEPTAAAIAY GLDRTGKGER NVLIFDLGGG DATA SEQUENCE TFDVSILTID DGIFEVKATA GDTHLGGEDF DNRLVNHFVE EFKRKHKKDI DATA SEQUENCE SQNKRAVRRL RTACERAKRT LSSSTQASLE IDSLFEGIDF YTSITRARFE DATA SEQUENCE ELCSDLFRST LEPVEKALRD AKLDKAQIHD LVLVGGSTRI PKVQKLLQDF DATA SEQUENCE FNGRDLNKSI NPDEAVAYGA AVQAAILM 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.628 177.584 0.073 0.000 1.274 4 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 4 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 5 A N 1.619 124.572 122.820 0.220 0.000 2.401 5 A HA 0.774 5.015 4.320 -0.131 0.000 0.259 5 A C 0.792 178.464 177.584 0.147 0.000 1.103 5 A CA 0.422 52.560 52.037 0.168 0.000 0.789 5 A CB 0.338 19.440 19.000 0.170 0.000 1.035 5 A HN 2.374 nan 8.150 nan 0.000 0.491 6 A N 2.017 124.894 122.820 0.095 0.000 2.271 6 A HA 0.694 4.935 4.320 -0.131 0.000 0.288 6 A C 0.226 177.847 177.584 0.062 0.000 1.094 6 A CA -0.356 51.723 52.037 0.069 0.000 0.828 6 A CB 0.096 19.123 19.000 0.045 0.000 1.091 6 A HN 1.376 nan 8.150 nan 0.000 0.493 7 I N -1.768 118.826 120.570 0.041 0.000 2.797 7 I HA 0.832 4.923 4.170 -0.131 0.000 0.307 7 I C 0.246 176.372 176.117 0.015 0.000 1.033 7 I CA -1.041 60.276 61.300 0.027 0.000 1.071 7 I CB 2.244 40.253 38.000 0.016 0.000 1.255 7 I HN 0.579 nan 8.210 nan 0.000 0.445 8 G N 4.428 113.232 108.800 0.007 0.000 2.368 8 G HA2 0.712 4.593 3.960 -0.131 0.000 0.320 8 G HA3 0.712 4.593 3.960 -0.131 0.000 0.320 8 G C -0.930 173.967 174.900 -0.005 0.000 1.158 8 G CA -0.619 44.481 45.100 0.000 0.000 0.912 8 G HN 0.578 nan 8.290 nan 0.000 0.456 9 I N 1.961 122.527 120.570 -0.007 0.000 2.447 9 I HA 0.189 4.280 4.170 -0.131 0.000 0.287 9 I C -1.103 175.007 176.117 -0.011 0.000 1.023 9 I CA -0.834 60.462 61.300 -0.007 0.000 1.083 9 I CB 2.343 40.339 38.000 -0.006 0.000 1.245 9 I HN 0.376 nan 8.210 nan 0.000 0.434 10 D N 7.203 127.600 120.400 -0.005 0.000 2.380 10 D HA 0.192 4.753 4.640 -0.131 0.000 0.230 10 D C -0.812 175.487 176.300 -0.001 0.000 1.154 10 D CA -0.343 53.652 54.000 -0.009 0.000 0.859 10 D CB 1.224 42.027 40.800 0.006 0.000 1.045 10 D HN 0.280 nan 8.370 nan 0.000 0.495 11 L N 5.066 126.279 121.223 -0.016 0.000 2.352 11 L HA 0.573 4.834 4.340 -0.131 0.000 0.272 11 L C 0.312 177.178 176.870 -0.006 0.000 1.109 11 L CA -0.273 54.564 54.840 -0.006 0.000 0.952 11 L CB 0.496 42.552 42.059 -0.006 0.000 1.314 11 L HN 0.401 nan 8.230 nan 0.000 0.427 12 G N 1.899 110.712 108.800 0.021 0.000 2.504 12 G HA2 0.351 4.232 3.960 -0.131 0.000 0.288 12 G HA3 0.351 4.232 3.960 -0.131 0.000 0.288 12 G C 0.573 175.503 174.900 0.050 0.000 1.182 12 G CA 0.095 45.217 45.100 0.036 0.000 0.894 12 G HN 0.558 nan 8.290 nan 0.000 0.521 13 T N 0.026 114.619 114.554 0.064 0.000 2.652 13 T HA -0.186 4.085 4.350 -0.131 0.000 0.267 13 T C 2.635 177.392 174.700 0.096 0.000 1.039 13 T CA 2.540 64.694 62.100 0.090 0.000 1.153 13 T CB -0.313 68.621 68.868 0.110 0.000 0.863 13 T HN 0.744 nan 8.240 nan 0.000 0.428 14 T N -2.017 112.613 114.554 0.127 0.000 3.071 14 T HA 0.226 4.497 4.350 -0.131 0.000 0.239 14 T C 0.131 174.831 174.700 -0.001 0.000 0.997 14 T CA -0.211 61.967 62.100 0.130 0.000 1.134 14 T CB -0.067 68.940 68.868 0.231 0.000 0.928 14 T HN 0.257 nan 8.240 nan 0.000 0.453 15 Y N 1.079 121.431 120.300 0.086 0.000 2.499 15 Y HA 0.737 5.208 4.550 -0.132 0.000 0.347 15 Y C -0.004 175.919 175.900 0.039 0.000 0.987 15 Y CA -1.065 57.072 58.100 0.063 0.000 1.044 15 Y CB 2.565 41.051 38.460 0.042 0.000 1.245 15 Y HN 0.097 nan 8.280 nan 0.000 0.461 16 S N 0.894 116.690 115.700 0.161 0.000 2.607 16 S HA 0.719 5.110 4.470 -0.131 0.000 0.303 16 S C -1.366 173.288 174.600 0.089 0.000 1.086 16 S CA -0.645 57.610 58.200 0.092 0.000 0.995 16 S CB 1.844 65.068 63.200 0.041 0.000 1.084 16 S HN 0.737 nan 8.310 nan 0.000 0.507 17 C N 2.001 121.330 119.300 0.049 0.000 2.782 17 C HA 0.797 5.178 4.460 -0.131 0.000 0.328 17 C C -0.925 174.069 174.990 0.006 0.000 1.145 17 C CA -0.333 58.703 59.018 0.030 0.000 1.358 17 C CB 0.608 28.370 27.740 0.035 0.000 1.841 17 C HN 0.740 nan 8.230 nan 0.000 0.477 18 V N 5.487 125.392 119.914 -0.015 0.000 2.604 18 V HA 0.976 5.018 4.120 -0.131 0.000 0.305 18 V C 0.167 176.226 176.094 -0.058 0.000 1.043 18 V CA 0.818 63.101 62.300 -0.029 0.000 0.888 18 V CB 1.690 33.495 31.823 -0.030 0.000 0.995 18 V HN 1.306 nan 8.190 nan 0.000 0.429 19 G N 3.496 112.263 108.800 -0.054 0.000 2.605 19 G HA2 0.720 4.601 3.960 -0.131 0.000 0.296 19 G HA3 0.720 4.601 3.960 -0.131 0.000 0.296 19 G C -1.725 173.143 174.900 -0.054 0.000 1.304 19 G CA -0.486 44.562 45.100 -0.088 0.000 0.941 19 G HN 1.276 nan 8.290 nan 0.000 0.475 20 V N 0.395 120.272 119.914 -0.062 0.000 2.851 20 V HA 0.727 4.768 4.120 -0.131 0.000 0.307 20 V C -1.868 174.240 176.094 0.023 0.000 1.129 20 V CA -1.046 61.260 62.300 0.010 0.000 0.932 20 V CB 1.795 33.640 31.823 0.036 0.000 1.024 20 V HN 0.769 nan 8.190 nan 0.000 0.426 21 F N 7.258 127.171 119.950 -0.063 0.000 2.385 21 F HA 0.736 5.187 4.527 -0.127 0.000 0.360 21 F C -0.034 175.743 175.800 -0.039 0.000 1.122 21 F CA 0.138 58.099 58.000 -0.066 0.000 1.090 21 F CB 0.950 39.916 39.000 -0.057 0.000 1.150 21 F HN 0.696 nan 8.300 nan 0.000 0.472 22 Q N 3.533 123.069 119.800 -0.440 0.000 2.391 22 Q HA 0.325 4.586 4.340 -0.131 0.000 0.279 22 Q C -0.954 174.811 176.000 -0.392 0.000 1.028 22 Q CA -1.126 54.471 55.803 -0.343 0.000 0.836 22 Q CB 1.440 30.080 28.738 -0.164 0.000 1.414 22 Q HN 0.798 nan 8.270 nan 0.000 0.397 23 H N 0.958 119.897 119.070 -0.218 0.000 2.557 23 H HA -0.206 4.271 4.556 -0.132 0.000 0.319 23 H C 1.064 176.224 175.328 -0.280 0.000 1.102 23 H CA 1.608 57.550 56.048 -0.178 0.000 1.126 23 H CB -1.511 28.184 29.762 -0.111 0.000 1.498 23 H HN 1.271 nan 8.280 nan 0.000 0.411 24 G N -0.563 107.997 108.800 -0.400 0.000 2.199 24 G HA2 -0.348 3.533 3.960 -0.131 0.000 0.254 24 G HA3 -0.348 3.533 3.960 -0.131 0.000 0.254 24 G C 0.271 174.882 174.900 -0.481 0.000 0.982 24 G CA 0.634 45.548 45.100 -0.310 0.000 0.632 24 G HN 0.868 nan 8.290 nan 0.000 0.529 25 K N -1.160 118.774 120.400 -0.776 0.000 2.522 25 K HA 0.768 5.009 4.320 -0.131 0.000 0.275 25 K C -1.010 175.307 176.600 -0.471 0.000 1.006 25 K CA -1.045 54.991 56.287 -0.419 0.000 0.890 25 K CB 2.107 34.502 32.500 -0.174 0.000 1.475 25 K HN 0.222 nan 8.250 nan 0.000 0.441 26 V N 1.305 121.041 119.914 -0.296 0.000 2.465 26 V HA 0.211 4.253 4.120 -0.131 0.000 0.279 26 V C -0.451 175.438 176.094 -0.340 0.000 1.045 26 V CA -0.303 61.768 62.300 -0.383 0.000 0.938 26 V CB 1.023 32.306 31.823 -0.900 0.000 0.986 26 V HN 0.858 nan 8.190 nan 0.000 0.467 27 E N 5.063 125.109 120.200 -0.257 0.000 2.133 27 E HA 0.399 4.670 4.350 -0.131 0.000 0.274 27 E C -0.963 175.473 176.600 -0.274 0.000 0.930 27 E CA -0.497 55.750 56.400 -0.255 0.000 0.770 27 E CB 0.981 30.520 29.700 -0.269 0.000 1.104 27 E HN 0.441 nan 8.360 nan 0.000 0.403 28 I N 6.449 126.876 120.570 -0.238 0.000 2.312 28 I HA 0.232 4.323 4.170 -0.131 0.000 0.291 28 I C 0.103 176.084 176.117 -0.225 0.000 1.031 28 I CA -0.472 60.720 61.300 -0.181 0.000 1.293 28 I CB 0.374 38.317 38.000 -0.096 0.000 1.403 28 I HN 0.640 nan 8.210 nan 0.000 0.484 29 I N 5.597 126.022 120.570 -0.242 0.000 2.342 29 I HA 0.326 4.417 4.170 -0.131 0.000 0.291 29 I C 0.858 176.871 176.117 -0.173 0.000 1.010 29 I CA -0.444 60.669 61.300 -0.312 0.000 1.308 29 I CB 1.264 39.077 38.000 -0.312 0.000 1.400 29 I HN 0.597 nan 8.210 nan 0.000 0.488 30 A N 5.904 128.632 122.820 -0.154 0.000 2.371 30 A HA 0.325 4.566 4.320 -0.131 0.000 0.257 30 A C 0.181 177.734 177.584 -0.052 0.000 1.089 30 A CA -0.549 51.440 52.037 -0.079 0.000 0.794 30 A CB 0.208 19.172 19.000 -0.061 0.000 1.029 30 A HN 0.852 nan 8.150 nan 0.000 0.488 31 N N 0.660 119.342 118.700 -0.030 0.000 2.374 31 N HA 0.105 4.766 4.740 -0.131 0.000 0.284 31 N C -0.100 175.403 175.510 -0.011 0.000 1.280 31 N CA -0.143 52.897 53.050 -0.018 0.000 0.963 31 N CB -0.016 38.464 38.487 -0.011 0.000 1.141 31 N HN 0.454 nan 8.380 nan 0.000 0.565 32 D N -1.177 119.218 120.400 -0.009 0.000 2.263 32 D HA -0.107 4.454 4.640 -0.131 0.000 0.208 32 D C 0.788 177.083 176.300 -0.008 0.000 0.971 32 D CA 1.335 55.331 54.000 -0.007 0.000 0.867 32 D CB -0.162 40.633 40.800 -0.009 0.000 0.929 32 D HN 0.536 nan 8.370 nan 0.000 0.492 33 Q N -0.879 118.915 119.800 -0.010 0.000 2.280 33 Q HA 0.366 4.627 4.340 -0.131 0.000 0.201 33 Q C 1.241 177.235 176.000 -0.010 0.000 0.890 33 Q CA 0.441 56.238 55.803 -0.010 0.000 0.947 33 Q CB 0.651 29.383 28.738 -0.011 0.000 1.081 33 Q HN 0.221 nan 8.270 nan 0.000 0.502 34 G N 0.395 109.189 108.800 -0.011 0.000 2.143 34 G HA2 -0.246 3.635 3.960 -0.131 0.000 0.249 34 G HA3 -0.246 3.635 3.960 -0.131 0.000 0.249 34 G C -0.269 174.621 174.900 -0.017 0.000 0.981 34 G CA -0.137 44.954 45.100 -0.015 0.000 0.665 34 G HN 0.277 nan 8.290 nan 0.000 0.528 35 N N -0.215 118.478 118.700 -0.012 0.000 2.456 35 N HA 0.445 5.106 4.740 -0.131 0.000 0.288 35 N C 1.182 176.686 175.510 -0.010 0.000 1.059 35 N CA -0.501 52.545 53.050 -0.007 0.000 0.946 35 N CB 1.066 39.561 38.487 0.015 0.000 1.150 35 N HN 0.284 nan 8.380 nan 0.000 0.479 36 R N -0.341 120.148 120.500 -0.019 0.000 2.310 36 R HA 0.049 4.310 4.340 -0.131 0.000 0.202 36 R C 0.336 176.633 176.300 -0.005 0.000 0.933 36 R CA 0.482 56.566 56.100 -0.027 0.000 1.054 36 R CB 0.153 30.431 30.300 -0.037 0.000 0.985 36 R HN 0.681 nan 8.270 nan 0.000 0.489 37 T N -3.512 111.058 114.554 0.026 0.000 2.883 37 T HA 0.473 4.744 4.350 -0.131 0.000 0.296 37 T C -0.429 174.382 174.700 0.186 0.000 1.117 37 T CA -0.739 61.417 62.100 0.095 0.000 1.006 37 T CB 2.757 71.673 68.868 0.079 0.000 1.191 37 T HN -0.234 nan 8.240 nan 0.000 0.508 38 T N 3.040 117.732 114.554 0.229 0.000 2.928 38 T HA 0.574 4.845 4.350 -0.131 0.000 0.296 38 T C -2.955 171.757 174.700 0.021 0.000 1.000 38 T CA -1.011 61.165 62.100 0.128 0.000 0.989 38 T CB 1.744 70.634 68.868 0.038 0.000 1.005 38 T HN 0.470 nan 8.240 nan 0.000 0.442 39 P HA 0.123 nan 4.420 nan 0.000 0.266 39 P C -0.160 177.096 177.300 -0.074 0.000 1.195 39 P CA -0.140 62.665 63.100 -0.492 0.000 0.768 39 P CB 0.311 31.668 31.700 -0.572 0.000 0.838 40 S N 2.087 117.787 115.700 0.001 0.000 3.864 40 S HA 0.140 4.531 4.470 -0.131 0.000 0.202 40 S C -0.408 174.194 174.600 0.004 0.000 1.402 40 S CA 0.210 58.417 58.200 0.013 0.000 1.072 40 S CB -1.340 61.850 63.200 -0.017 0.000 1.383 40 S HN 0.310 nan 8.310 nan 0.000 0.458 41 Y N 0.008 120.224 120.300 -0.140 0.000 2.409 41 Y HA 0.572 5.042 4.550 -0.132 0.000 0.343 41 Y C -0.064 175.730 175.900 -0.177 0.000 0.973 41 Y CA -1.077 56.953 58.100 -0.117 0.000 1.064 41 Y CB 1.560 39.951 38.460 -0.114 0.000 1.207 41 Y HN -0.001 nan 8.280 nan 0.000 0.452 42 V N 3.028 122.864 119.914 -0.130 0.000 2.525 42 V HA 0.804 4.845 4.120 -0.131 0.000 0.299 42 V C -0.657 175.202 176.094 -0.392 0.000 1.034 42 V CA -0.914 61.192 62.300 -0.324 0.000 0.863 42 V CB 1.546 33.109 31.823 -0.434 0.000 0.999 42 V HN 0.856 nan 8.190 nan 0.000 0.423 43 A N 4.918 127.469 122.820 -0.448 0.000 2.337 43 A HA 0.952 5.193 4.320 -0.131 0.000 0.329 43 A C -1.226 176.024 177.584 -0.558 0.000 1.146 43 A CA -0.352 51.496 52.037 -0.315 0.000 0.800 43 A CB 0.837 19.780 19.000 -0.094 0.000 1.220 43 A HN 0.642 nan 8.150 nan 0.000 0.472 44 F N 1.352 121.294 119.950 -0.014 0.000 2.477 44 F HA 0.563 5.011 4.527 -0.132 0.000 0.335 44 F C 0.939 176.845 175.800 0.176 0.000 1.130 44 F CA -0.151 57.888 58.000 0.066 0.000 0.948 44 F CB 2.551 41.582 39.000 0.051 0.000 1.154 44 F HN 0.720 nan 8.300 nan 0.000 0.439 45 T N -2.410 112.379 114.554 0.391 0.000 2.807 45 T HA 0.303 4.574 4.350 -0.131 0.000 0.277 45 T C 0.617 175.438 174.700 0.201 0.000 1.006 45 T CA -0.721 61.526 62.100 0.244 0.000 1.006 45 T CB 1.394 70.351 68.868 0.147 0.000 1.274 45 T HN 0.343 nan 8.240 nan 0.000 0.569 46 D N 0.687 121.142 120.400 0.092 0.000 2.218 46 D HA -0.016 4.545 4.640 -0.131 0.000 0.204 46 D C 1.927 178.197 176.300 -0.050 0.000 0.976 46 D CA 2.112 56.117 54.000 0.009 0.000 0.853 46 D CB -0.157 40.650 40.800 0.011 0.000 0.939 46 D HN 0.836 nan 8.370 nan 0.000 0.481 47 T N -3.484 111.074 114.554 0.007 0.000 2.969 47 T HA 0.130 4.401 4.350 -0.131 0.000 0.258 47 T C 0.509 175.254 174.700 0.075 0.000 0.962 47 T CA -0.384 61.714 62.100 -0.003 0.000 0.903 47 T CB 0.981 69.859 68.868 0.016 0.000 1.177 47 T HN 0.287 nan 8.240 nan 0.000 0.511 48 E N 0.271 120.599 120.200 0.213 0.000 2.437 48 E HA 0.448 4.719 4.350 -0.131 0.000 0.280 48 E C -1.561 175.239 176.600 0.333 0.000 1.044 48 E CA -1.236 55.337 56.400 0.288 0.000 0.826 48 E CB 1.631 31.401 29.700 0.118 0.000 1.358 48 E HN 0.150 nan 8.360 nan 0.000 0.459 49 R N 1.836 122.397 120.500 0.101 0.000 2.338 49 R HA 0.502 4.763 4.340 -0.131 0.000 0.317 49 R C -1.097 175.077 176.300 -0.209 0.000 0.968 49 R CA -0.516 55.442 56.100 -0.236 0.000 0.849 49 R CB 0.754 30.818 30.300 -0.393 0.000 1.128 49 R HN 0.533 nan 8.270 nan 0.000 0.448 50 L N 5.912 126.975 121.223 -0.267 0.000 2.346 50 L HA 0.607 4.869 4.340 -0.131 0.000 0.274 50 L C -0.459 176.274 176.870 -0.228 0.000 1.007 50 L CA -0.982 53.748 54.840 -0.183 0.000 0.818 50 L CB 2.020 44.013 42.059 -0.111 0.000 1.284 50 L HN 0.580 nan 8.230 nan 0.000 0.424 51 I N 0.899 121.373 120.570 -0.160 0.000 2.730 51 I HA 0.718 4.809 4.170 -0.131 0.000 0.298 51 I C 0.657 176.721 176.117 -0.088 0.000 1.089 51 I CA -0.260 60.954 61.300 -0.144 0.000 1.041 51 I CB 2.006 39.916 38.000 -0.150 0.000 1.235 51 I HN 0.810 nan 8.210 nan 0.000 0.423 52 G N 3.957 112.721 108.800 -0.061 0.000 2.509 52 G HA2 -0.261 3.620 3.960 -0.131 0.000 0.259 52 G HA3 -0.261 3.620 3.960 -0.131 0.000 0.259 52 G C 0.459 175.303 174.900 -0.094 0.000 1.169 52 G CA 0.406 45.471 45.100 -0.059 0.000 0.953 52 G HN 0.584 nan 8.290 nan 0.000 0.563 53 D N 0.753 121.103 120.400 -0.083 0.000 2.123 53 D HA -0.026 4.535 4.640 -0.131 0.000 0.196 53 D C 2.847 179.091 176.300 -0.092 0.000 0.992 53 D CA 2.406 56.351 54.000 -0.093 0.000 0.833 53 D CB -0.760 40.011 40.800 -0.048 0.000 0.954 53 D HN 0.845 nan 8.370 nan 0.000 0.455 54 A N 1.070 123.848 122.820 -0.069 0.000 1.940 54 A HA -0.090 4.151 4.320 -0.131 0.000 0.219 54 A C 2.318 179.865 177.584 -0.062 0.000 1.176 54 A CA 2.318 54.320 52.037 -0.058 0.000 0.631 54 A CB -0.574 18.396 19.000 -0.051 0.000 0.814 54 A HN 0.262 nan 8.150 nan 0.000 0.446 55 A N -0.314 122.464 122.820 -0.071 0.000 1.854 55 A HA -0.112 4.129 4.320 -0.131 0.000 0.214 55 A C 2.134 179.687 177.584 -0.052 0.000 1.192 55 A CA 1.881 53.894 52.037 -0.040 0.000 0.611 55 A CB -0.453 18.544 19.000 -0.006 0.000 0.832 55 A HN 0.520 nan 8.150 nan 0.000 0.442 56 K N -0.322 119.953 120.400 -0.209 0.000 2.147 56 K HA -0.141 4.100 4.320 -0.131 0.000 0.205 56 K C 1.084 177.549 176.600 -0.226 0.000 1.049 56 K CA 1.460 57.476 56.287 -0.452 0.000 0.936 56 K CB -0.156 31.861 32.500 -0.805 0.000 0.722 56 K HN 0.376 nan 8.250 nan 0.000 0.446 57 N N 1.131 119.746 118.700 -0.143 0.000 2.550 57 N HA -0.117 4.545 4.740 -0.131 0.000 0.186 57 N C 0.638 176.123 175.510 -0.040 0.000 1.110 57 N CA 0.822 53.824 53.050 -0.081 0.000 0.912 57 N CB 0.315 38.766 38.487 -0.061 0.000 0.968 57 N HN 0.477 nan 8.380 nan 0.000 0.448 58 Q N -1.468 118.316 119.800 -0.025 0.000 2.139 58 Q HA 0.260 4.522 4.340 -0.131 0.000 0.219 58 Q C 1.222 177.247 176.000 0.042 0.000 0.805 58 Q CA -0.121 55.689 55.803 0.011 0.000 1.024 58 Q CB -0.243 28.506 28.738 0.018 0.000 1.163 58 Q HN -0.062 nan 8.270 nan 0.000 0.485 59 V N 0.801 120.740 119.914 0.041 0.000 2.370 59 V HA -0.309 3.732 4.120 -0.131 0.000 0.252 59 V C 2.063 178.223 176.094 0.110 0.000 1.068 59 V CA 2.450 64.814 62.300 0.107 0.000 1.061 59 V CB -0.607 31.278 31.823 0.103 0.000 0.656 59 V HN 0.603 nan 8.190 nan 0.000 0.455 60 A N -1.029 121.833 122.820 0.070 0.000 2.066 60 A HA -0.032 4.210 4.320 -0.131 0.000 0.218 60 A C 2.114 179.742 177.584 0.073 0.000 1.157 60 A CA 1.690 53.768 52.037 0.070 0.000 0.670 60 A CB -0.424 18.604 19.000 0.046 0.000 0.804 60 A HN 0.641 nan 8.150 nan 0.000 0.453 61 L N -1.700 119.565 121.223 0.070 0.000 2.477 61 L HA 0.214 4.475 4.340 -0.131 0.000 0.220 61 L C 0.545 177.465 176.870 0.082 0.000 1.106 61 L CA 0.811 55.691 54.840 0.066 0.000 0.851 61 L CB 0.298 42.389 42.059 0.052 0.000 0.994 61 L HN 0.381 nan 8.230 nan 0.000 0.462 62 N N -0.783 117.979 118.700 0.104 0.000 2.620 62 N HA 0.163 4.824 4.740 -0.131 0.000 0.277 62 N C -2.145 173.463 175.510 0.163 0.000 1.726 62 N CA -1.114 52.010 53.050 0.123 0.000 0.840 62 N CB 0.552 39.108 38.487 0.116 0.000 1.379 62 N HN -0.033 nan 8.380 nan 0.000 0.506 63 P HA -0.110 nan 4.420 nan 0.000 0.219 63 P C 0.796 178.250 177.300 0.257 0.000 1.150 63 P CA 1.141 64.377 63.100 0.226 0.000 0.814 63 P CB 0.522 32.339 31.700 0.194 0.000 0.787 64 Q N -0.638 119.286 119.800 0.206 0.000 2.378 64 Q HA 0.014 4.276 4.340 -0.131 0.000 0.205 64 Q C 1.018 177.154 176.000 0.227 0.000 0.954 64 Q CA 0.800 56.730 55.803 0.212 0.000 0.901 64 Q CB -0.182 28.648 28.738 0.152 0.000 0.981 64 Q HN 0.327 nan 8.270 nan 0.000 0.483 65 N N -0.535 118.292 118.700 0.212 0.000 2.197 65 N HA 0.061 4.722 4.740 -0.131 0.000 0.228 65 N C -0.746 174.906 175.510 0.237 0.000 1.212 65 N CA 0.170 53.355 53.050 0.225 0.000 0.883 65 N CB 1.409 40.038 38.487 0.237 0.000 1.107 65 N HN -0.071 nan 8.380 nan 0.000 0.519 66 T N 1.537 116.213 114.554 0.203 0.000 2.781 66 T HA 0.334 4.605 4.350 -0.131 0.000 0.305 66 T C 0.377 175.113 174.700 0.060 0.000 1.001 66 T CA -0.294 61.908 62.100 0.170 0.000 0.950 66 T CB 1.634 70.660 68.868 0.262 0.000 0.955 66 T HN -0.232 nan 8.240 nan 0.000 0.471 67 V N 5.974 125.771 119.914 -0.194 0.000 2.509 67 V HA 0.698 4.739 4.120 -0.131 0.000 0.284 67 V C -0.159 175.589 176.094 -0.577 0.000 1.047 67 V CA -0.567 61.298 62.300 -0.725 0.000 0.952 67 V CB 0.132 31.567 31.823 -0.647 0.000 0.988 67 V HN 0.840 nan 8.190 nan 0.000 0.469 68 F N 0.409 119.910 119.950 -0.748 0.000 2.754 68 F HA 0.732 5.180 4.527 -0.132 0.000 0.320 68 F C 0.155 175.656 175.800 -0.498 0.000 1.156 68 F CA -1.370 56.196 58.000 -0.724 0.000 0.950 68 F CB 0.926 39.261 39.000 -1.107 0.000 1.388 68 F HN 0.393 nan 8.300 nan 0.000 0.485 69 D N -0.382 119.972 120.400 -0.078 0.000 3.059 69 D HA -0.209 4.352 4.640 -0.131 0.000 0.220 69 D C 1.372 177.579 176.300 -0.155 0.000 1.169 69 D CA 1.079 55.073 54.000 -0.010 0.000 0.902 69 D CB -1.178 39.711 40.800 0.147 0.000 1.116 69 D HN 0.929 nan 8.370 nan 0.000 0.417 70 A N 0.177 122.860 122.820 -0.228 0.000 1.978 70 A HA -0.250 3.991 4.320 -0.131 0.000 0.220 70 A C 2.050 179.629 177.584 -0.008 0.000 1.170 70 A CA 2.151 54.084 52.037 -0.172 0.000 0.636 70 A CB -0.326 18.572 19.000 -0.170 0.000 0.810 70 A HN 0.357 nan 8.150 nan 0.000 0.448 71 K N -0.269 120.162 120.400 0.050 0.000 2.211 71 K HA -0.134 4.107 4.320 -0.131 0.000 0.204 71 K C 2.008 178.743 176.600 0.225 0.000 1.047 71 K CA 1.254 57.636 56.287 0.157 0.000 0.935 71 K CB -0.128 32.467 32.500 0.159 0.000 0.728 71 K HN 0.505 nan 8.250 nan 0.000 0.452 72 R N -0.103 120.530 120.500 0.222 0.000 2.235 72 R HA -0.021 4.240 4.340 -0.131 0.000 0.213 72 R C 1.845 178.301 176.300 0.260 0.000 1.059 72 R CA 0.685 56.958 56.100 0.288 0.000 0.997 72 R CB 0.042 30.603 30.300 0.435 0.000 0.884 72 R HN 0.237 nan 8.270 nan 0.000 0.462 73 L N 0.056 121.397 121.223 0.198 0.000 2.470 73 L HA 0.208 4.469 4.340 -0.131 0.000 0.219 73 L C 1.159 178.079 176.870 0.084 0.000 1.071 73 L CA -0.240 54.698 54.840 0.163 0.000 0.850 73 L CB 0.273 42.425 42.059 0.154 0.000 1.040 73 L HN 0.092 nan 8.230 nan 0.000 0.475 74 I N 1.592 122.196 120.570 0.056 0.000 2.741 74 I HA -0.058 4.034 4.170 -0.131 0.000 0.288 74 I C 1.247 177.317 176.117 -0.079 0.000 1.192 74 I CA 1.072 62.381 61.300 0.014 0.000 1.426 74 I CB 0.398 38.426 38.000 0.047 0.000 1.367 74 I HN 0.455 nan 8.210 nan 0.000 0.563 75 G N 6.026 114.793 108.800 -0.054 0.000 2.153 75 G HA2 -0.282 3.599 3.960 -0.131 0.000 0.252 75 G HA3 -0.282 3.599 3.960 -0.131 0.000 0.252 75 G C 0.267 175.121 174.900 -0.077 0.000 0.994 75 G CA -0.014 45.031 45.100 -0.092 0.000 0.698 75 G HN 0.661 nan 8.290 nan 0.000 0.521 76 R N -0.414 120.073 120.500 -0.022 0.000 2.787 76 R HA 0.578 4.839 4.340 -0.131 0.000 0.271 76 R C 0.158 176.490 176.300 0.053 0.000 0.993 76 R CA -0.907 55.196 56.100 0.005 0.000 0.993 76 R CB 1.347 31.659 30.300 0.021 0.000 1.155 76 R HN 0.158 nan 8.270 nan 0.000 0.486 77 K N 0.989 121.423 120.400 0.057 0.000 2.118 77 K HA 0.118 4.359 4.320 -0.131 0.000 0.264 77 K C 0.710 177.392 176.600 0.138 0.000 1.000 77 K CA -0.312 56.035 56.287 0.101 0.000 0.929 77 K CB 0.741 33.287 32.500 0.077 0.000 1.021 77 K HN 0.418 nan 8.250 nan 0.000 0.463 78 F N 1.786 121.767 119.950 0.053 0.000 2.126 78 F HA -0.151 4.297 4.527 -0.131 0.000 0.299 78 F C 1.872 177.696 175.800 0.041 0.000 1.096 78 F CA 2.173 60.206 58.000 0.056 0.000 1.255 78 F CB -0.336 38.695 39.000 0.051 0.000 0.997 78 F HN 0.785 nan 8.300 nan 0.000 0.479 79 G N -0.591 108.295 108.800 0.143 0.000 2.471 79 G HA2 -0.220 3.661 3.960 -0.131 0.000 0.219 79 G HA3 -0.220 3.661 3.960 -0.131 0.000 0.219 79 G C 0.399 175.275 174.900 -0.039 0.000 1.125 79 G CA 0.353 45.478 45.100 0.042 0.000 0.775 79 G HN 0.294 nan 8.290 nan 0.000 0.548 80 D N 1.000 121.383 120.400 -0.029 0.000 2.581 80 D HA 0.002 4.563 4.640 -0.131 0.000 0.238 80 D C -1.045 175.215 176.300 -0.068 0.000 1.145 80 D CA -1.110 52.871 54.000 -0.031 0.000 0.866 80 D CB 1.588 42.383 40.800 -0.008 0.000 1.151 80 D HN 0.081 nan 8.370 nan 0.000 0.500 81 P HA -0.159 nan 4.420 nan 0.000 0.218 81 P C 1.622 178.884 177.300 -0.063 0.000 1.148 81 P CA 0.776 63.838 63.100 -0.063 0.000 0.822 81 P CB 0.004 31.679 31.700 -0.041 0.000 0.784 82 V N -2.313 117.583 119.914 -0.030 0.000 2.343 82 V HA -0.198 3.843 4.120 -0.131 0.000 0.247 82 V C 2.026 178.101 176.094 -0.031 0.000 1.051 82 V CA 1.884 64.182 62.300 -0.003 0.000 1.036 82 V CB -1.614 30.242 31.823 0.054 0.000 0.654 82 V HN -0.056 nan 8.190 nan 0.000 0.451 83 V N 0.359 120.250 119.914 -0.039 0.000 2.220 83 V HA -0.254 3.787 4.120 -0.131 0.000 0.246 83 V C 2.954 178.940 176.094 -0.180 0.000 1.049 83 V CA 2.514 64.779 62.300 -0.058 0.000 1.003 83 V CB -1.094 30.691 31.823 -0.064 0.000 0.634 83 V HN 0.533 nan 8.190 nan 0.000 0.444 84 Q N 0.016 119.671 119.800 -0.240 0.000 2.062 84 Q HA -0.254 4.008 4.340 -0.131 0.000 0.209 84 Q C 2.579 178.445 176.000 -0.223 0.000 0.996 84 Q CA 2.451 58.096 55.803 -0.262 0.000 0.859 84 Q CB -1.074 27.530 28.738 -0.224 0.000 0.920 84 Q HN 0.653 nan 8.270 nan 0.000 0.415 85 S N 0.645 116.237 115.700 -0.181 0.000 2.343 85 S HA -0.157 4.234 4.470 -0.131 0.000 0.219 85 S C 1.459 175.922 174.600 -0.227 0.000 1.033 85 S CA 1.454 59.553 58.200 -0.170 0.000 1.014 85 S CB -0.185 62.942 63.200 -0.122 0.000 0.915 85 S HN 0.265 nan 8.310 nan 0.000 0.435 86 D N 0.988 121.215 120.400 -0.289 0.000 2.158 86 D HA -0.128 4.434 4.640 -0.131 0.000 0.197 86 D C 1.936 177.579 176.300 -1.095 0.000 0.995 86 D CA 1.180 54.821 54.000 -0.598 0.000 0.846 86 D CB -0.386 40.041 40.800 -0.622 0.000 0.941 86 D HN 0.481 nan 8.370 nan 0.000 0.456 87 M N 0.237 119.393 119.600 -0.739 0.000 2.149 87 M HA -0.173 4.229 4.480 -0.131 0.000 0.261 87 M C 1.932 177.965 176.300 -0.444 0.000 1.064 87 M CA 1.330 56.331 55.300 -0.498 0.000 1.102 87 M CB -0.113 32.370 32.600 -0.196 0.000 1.369 87 M HN -0.102 nan 8.290 nan 0.000 0.408 88 K N -0.790 119.327 120.400 -0.470 0.000 2.360 88 K HA -0.127 4.114 4.320 -0.131 0.000 0.201 88 K C 1.121 177.307 176.600 -0.690 0.000 1.046 88 K CA 0.724 56.685 56.287 -0.542 0.000 0.945 88 K CB -0.105 32.019 32.500 -0.628 0.000 0.750 88 K HN 0.543 nan 8.250 nan 0.000 0.464 89 H N -1.931 116.915 119.070 -0.374 0.000 2.755 89 H HA 0.070 4.547 4.556 -0.131 0.000 0.273 89 H C -0.135 175.083 175.328 -0.182 0.000 1.055 89 H CA -0.171 55.721 56.048 -0.261 0.000 1.191 89 H CB 0.383 29.997 29.762 -0.246 0.000 1.536 89 H HN 0.069 nan 8.280 nan 0.000 0.529 90 W N 3.503 124.672 121.300 -0.218 0.000 2.365 90 W HA 0.239 4.819 4.660 -0.133 0.000 0.316 90 W C -1.460 174.782 176.519 -0.461 0.000 1.164 90 W CA -2.685 54.327 57.345 -0.555 0.000 1.204 90 W CB 0.487 29.128 29.460 -1.365 0.000 1.213 90 W HN 0.009 nan 8.180 nan 0.000 0.539 91 P HA -0.052 nan 4.420 nan 0.000 0.242 91 P C -0.195 177.140 177.300 0.058 0.000 1.197 91 P CA 0.612 63.741 63.100 0.049 0.000 0.765 91 P CB -0.038 31.782 31.700 0.200 0.000 0.936 92 F N -1.569 118.443 119.950 0.103 0.000 2.507 92 F HA 0.610 5.058 4.527 -0.132 0.000 0.327 92 F C 0.210 176.055 175.800 0.076 0.000 1.068 92 F CA -2.079 55.949 58.000 0.047 0.000 0.965 92 F CB 0.459 39.429 39.000 -0.050 0.000 1.192 92 F HN -0.364 nan 8.300 nan 0.000 0.476 93 Q N 1.954 121.920 119.800 0.276 0.000 2.296 93 Q HA 0.452 4.713 4.340 -0.131 0.000 0.262 93 Q C -0.973 175.191 176.000 0.274 0.000 0.981 93 Q CA -0.463 55.461 55.803 0.202 0.000 0.905 93 Q CB 1.533 30.347 28.738 0.126 0.000 1.186 93 Q HN 0.684 nan 8.270 nan 0.000 0.399 94 V N 5.519 125.598 119.914 0.275 0.000 2.547 94 V HA 0.559 4.600 4.120 -0.131 0.000 0.299 94 V C 0.207 176.471 176.094 0.283 0.000 1.040 94 V CA -0.563 61.917 62.300 0.301 0.000 0.913 94 V CB 1.345 33.397 31.823 0.381 0.000 0.992 94 V HN 0.695 nan 8.190 nan 0.000 0.449 95 I N 0.516 121.218 120.570 0.221 0.000 3.239 95 I HA 0.707 4.799 4.170 -0.131 0.000 0.314 95 I C -0.912 175.134 176.117 -0.119 0.000 1.126 95 I CA -0.988 60.358 61.300 0.076 0.000 0.973 95 I CB 2.537 40.514 38.000 -0.038 0.000 1.252 95 I HN 0.500 nan 8.210 nan 0.000 0.463 96 N N 1.900 120.251 118.700 -0.583 0.000 2.444 96 N HA 0.285 4.946 4.740 -0.131 0.000 0.262 96 N C -1.684 173.603 175.510 -0.372 0.000 0.974 96 N CA -0.112 52.408 53.050 -0.883 0.000 0.933 96 N CB 1.079 38.623 38.487 -1.571 0.000 1.137 96 N HN 0.654 nan 8.380 nan 0.000 0.498 97 D N 2.702 122.991 120.400 -0.184 0.000 2.464 97 D HA 0.349 4.910 4.640 -0.131 0.000 0.243 97 D C 0.220 176.513 176.300 -0.011 0.000 1.104 97 D CA -0.192 53.757 54.000 -0.084 0.000 0.883 97 D CB 0.104 40.874 40.800 -0.051 0.000 1.050 97 D HN 0.791 nan 8.370 nan 0.000 0.524 98 G N 4.399 113.174 108.800 -0.042 0.000 2.372 98 G HA2 -0.317 3.564 3.960 -0.131 0.000 0.297 98 G HA3 -0.317 3.564 3.960 -0.131 0.000 0.297 98 G C 0.670 175.581 174.900 0.020 0.000 1.005 98 G CA 0.660 45.754 45.100 -0.009 0.000 1.173 98 G HN 0.735 nan 8.290 nan 0.000 0.511 99 D N -2.048 118.357 120.400 0.008 0.000 3.018 99 D HA -0.188 4.374 4.640 -0.131 0.000 0.224 99 D C 0.698 177.094 176.300 0.159 0.000 1.185 99 D CA 2.176 56.238 54.000 0.102 0.000 0.858 99 D CB -0.429 40.431 40.800 0.100 0.000 1.112 99 D HN 0.844 nan 8.370 nan 0.000 0.415 100 K N 0.531 121.016 120.400 0.143 0.000 2.206 100 K HA 0.473 4.714 4.320 -0.131 0.000 0.264 100 K C -2.437 174.315 176.600 0.253 0.000 0.967 100 K CA -1.757 54.657 56.287 0.211 0.000 0.844 100 K CB 1.822 34.473 32.500 0.252 0.000 1.099 100 K HN -0.039 nan 8.250 nan 0.000 0.441 101 P HA 0.150 nan 4.420 nan 0.000 0.279 101 P C -1.255 176.172 177.300 0.212 0.000 1.239 101 P CA -0.369 62.942 63.100 0.350 0.000 0.789 101 P CB 0.952 32.858 31.700 0.344 0.000 0.933 102 K N 1.469 121.932 120.400 0.105 0.000 2.371 102 K HA 0.476 4.717 4.320 -0.131 0.000 0.251 102 K C -0.856 175.758 176.600 0.024 0.000 0.934 102 K CA -1.154 55.111 56.287 -0.037 0.000 0.798 102 K CB 2.400 34.748 32.500 -0.253 0.000 1.204 102 K HN 0.144 nan 8.250 nan 0.000 0.427 103 V N 2.820 122.739 119.914 0.008 0.000 2.432 103 V HA 0.133 4.174 4.120 -0.131 0.000 0.275 103 V C -0.056 176.026 176.094 -0.021 0.000 1.043 103 V CA -0.360 61.949 62.300 0.014 0.000 0.925 103 V CB 1.148 32.898 31.823 -0.122 0.000 0.985 103 V HN 0.699 nan 8.190 nan 0.000 0.466 104 Q N 4.617 124.419 119.800 0.003 0.000 2.322 104 Q HA 0.712 4.973 4.340 -0.131 0.000 0.265 104 Q C -0.973 175.014 176.000 -0.022 0.000 0.985 104 Q CA -0.466 55.306 55.803 -0.051 0.000 0.849 104 Q CB 1.993 30.708 28.738 -0.040 0.000 1.274 104 Q HN 0.740 nan 8.270 nan 0.000 0.449 105 V N 0.143 120.008 119.914 -0.082 0.000 3.156 105 V HA 0.804 4.845 4.120 -0.131 0.000 0.310 105 V C -0.831 175.242 176.094 -0.034 0.000 1.234 105 V CA -0.717 61.555 62.300 -0.047 0.000 1.065 105 V CB 1.757 33.500 31.823 -0.133 0.000 1.088 105 V HN 0.816 nan 8.190 nan 0.000 0.451 106 S N 0.615 116.342 115.700 0.044 0.000 2.472 106 S HA 0.802 5.194 4.470 -0.131 0.000 0.303 106 S C -1.198 173.522 174.600 0.199 0.000 1.099 106 S CA -0.475 57.772 58.200 0.077 0.000 1.077 106 S CB 1.341 64.582 63.200 0.068 0.000 1.031 106 S HN 1.572 nan 8.310 nan 0.000 0.487 107 Y N 1.873 122.197 120.300 0.039 0.000 2.421 107 Y HA 0.422 4.894 4.550 -0.131 0.000 0.339 107 Y C -0.070 175.881 175.900 0.085 0.000 0.996 107 Y CA -1.253 56.920 58.100 0.121 0.000 1.046 107 Y CB 1.335 39.904 38.460 0.182 0.000 1.226 107 Y HN 0.952 nan 8.280 nan 0.000 0.445 108 K N 4.662 124.776 120.400 -0.477 0.000 3.177 108 K HA -0.240 4.001 4.320 -0.131 0.000 0.266 108 K C 0.889 177.389 176.600 -0.167 0.000 0.937 108 K CA 1.188 57.233 56.287 -0.404 0.000 0.702 108 K CB -1.582 30.545 32.500 -0.622 0.000 1.365 108 K HN 1.393 nan 8.250 nan 0.000 0.466 109 G N -0.723 108.035 108.800 -0.071 0.000 2.179 109 G HA2 -0.282 3.600 3.960 -0.131 0.000 0.260 109 G HA3 -0.282 3.600 3.960 -0.131 0.000 0.260 109 G C -0.228 174.661 174.900 -0.019 0.000 0.977 109 G CA 0.546 45.627 45.100 -0.032 0.000 0.641 109 G HN 0.367 nan 8.290 nan 0.000 0.533 110 E N 0.441 120.631 120.200 -0.016 0.000 2.256 110 E HA 0.488 4.759 4.350 -0.131 0.000 0.267 110 E C -0.350 176.244 176.600 -0.010 0.000 0.892 110 E CA -0.443 55.947 56.400 -0.016 0.000 0.775 110 E CB 1.393 31.078 29.700 -0.024 0.000 1.207 110 E HN 0.087 nan 8.360 nan 0.000 0.420 111 T N 3.264 117.800 114.554 -0.031 0.000 2.769 111 T HA 0.211 4.482 4.350 -0.131 0.000 0.293 111 T C 0.118 174.753 174.700 -0.108 0.000 0.931 111 T CA 0.182 62.249 62.100 -0.055 0.000 1.139 111 T CB 0.254 69.090 68.868 -0.053 0.000 0.881 111 T HN 0.087 nan 8.240 nan 0.000 0.532 112 K N 1.473 121.776 120.400 -0.162 0.000 2.395 112 K HA 0.804 5.045 4.320 -0.131 0.000 0.247 112 K C -0.912 175.418 176.600 -0.450 0.000 0.973 112 K CA -1.035 55.055 56.287 -0.328 0.000 0.828 112 K CB 2.430 34.717 32.500 -0.356 0.000 1.272 112 K HN 0.559 nan 8.250 nan 0.000 0.439 113 A N 1.885 124.318 122.820 -0.646 0.000 2.393 113 A HA 0.789 5.030 4.320 -0.131 0.000 0.306 113 A C -1.555 175.554 177.584 -0.791 0.000 1.050 113 A CA -0.613 51.099 52.037 -0.542 0.000 0.724 113 A CB 0.541 19.326 19.000 -0.358 0.000 1.248 113 A HN 0.552 nan 8.150 nan 0.000 0.424 114 F N 0.512 120.286 119.950 -0.295 0.000 2.551 114 F HA 0.559 5.007 4.527 -0.131 0.000 0.316 114 F C -0.421 175.235 175.800 -0.240 0.000 1.089 114 F CA -0.490 57.359 58.000 -0.253 0.000 0.915 114 F CB 1.541 40.438 39.000 -0.172 0.000 1.186 114 F HN 0.552 nan 8.300 nan 0.000 0.456 115 Y N 2.611 122.994 120.300 0.139 0.000 2.379 115 Y HA 0.156 4.627 4.550 -0.131 0.000 0.337 115 Y C -1.406 174.534 175.900 0.066 0.000 1.238 115 Y CA -1.532 56.615 58.100 0.079 0.000 1.405 115 Y CB 0.034 38.526 38.460 0.054 0.000 1.310 115 Y HN 0.376 nan 8.280 nan 0.000 0.569 116 P HA -0.232 nan 4.420 nan 0.000 0.216 116 P C 1.218 178.562 177.300 0.072 0.000 1.150 116 P CA 2.015 65.165 63.100 0.084 0.000 0.843 116 P CB 0.191 31.936 31.700 0.075 0.000 0.787 117 E N 0.761 121.022 120.200 0.102 0.000 2.150 117 E HA -0.213 4.059 4.350 -0.131 0.000 0.193 117 E C 1.592 178.234 176.600 0.071 0.000 0.985 117 E CA 1.275 57.714 56.400 0.066 0.000 0.814 117 E CB -0.969 28.755 29.700 0.039 0.000 0.752 117 E HN 0.370 nan 8.360 nan 0.000 0.466 118 E N 0.629 120.908 120.200 0.132 0.000 2.072 118 E HA -0.111 4.160 4.350 -0.131 0.000 0.191 118 E C 2.262 178.862 176.600 0.001 0.000 0.985 118 E CA 0.948 57.419 56.400 0.117 0.000 0.801 118 E CB -0.028 29.830 29.700 0.263 0.000 0.750 118 E HN 0.262 nan 8.360 nan 0.000 0.452 119 I N 1.043 121.596 120.570 -0.029 0.000 2.179 119 I HA -0.202 3.889 4.170 -0.131 0.000 0.242 119 I C 2.298 178.354 176.117 -0.102 0.000 1.088 119 I CA 1.181 62.409 61.300 -0.121 0.000 1.357 119 I CB -1.050 36.862 38.000 -0.146 0.000 1.051 119 I HN -0.012 nan 8.210 nan 0.000 0.409 120 S N 1.053 116.720 115.700 -0.056 0.000 2.419 120 S HA -0.132 4.259 4.470 -0.131 0.000 0.233 120 S C 2.126 176.707 174.600 -0.033 0.000 1.016 120 S CA 1.470 59.646 58.200 -0.039 0.000 0.974 120 S CB -0.288 62.909 63.200 -0.005 0.000 0.786 120 S HN 0.646 nan 8.310 nan 0.000 0.492 121 S N 1.730 117.415 115.700 -0.025 0.000 2.402 121 S HA -0.029 4.363 4.470 -0.131 0.000 0.229 121 S C 1.813 176.386 174.600 -0.045 0.000 1.021 121 S CA 0.846 59.034 58.200 -0.020 0.000 0.974 121 S CB -0.480 62.721 63.200 0.001 0.000 0.800 121 S HN 0.458 nan 8.310 nan 0.000 0.484 122 M N 1.060 120.611 119.600 -0.081 0.000 2.175 122 M HA -0.004 4.397 4.480 -0.131 0.000 0.264 122 M C 2.241 178.480 176.300 -0.101 0.000 1.063 122 M CA 1.181 56.412 55.300 -0.115 0.000 1.119 122 M CB -0.646 31.837 32.600 -0.194 0.000 1.377 122 M HN 0.213 nan 8.290 nan 0.000 0.415 123 V N 0.890 120.750 119.914 -0.091 0.000 2.343 123 V HA -0.246 3.796 4.120 -0.131 0.000 0.247 123 V C 2.312 178.381 176.094 -0.042 0.000 1.051 123 V CA 1.640 63.901 62.300 -0.065 0.000 1.036 123 V CB -0.718 31.072 31.823 -0.054 0.000 0.654 123 V HN 0.463 nan 8.190 nan 0.000 0.451 124 L N -0.353 120.850 121.223 -0.034 0.000 2.093 124 L HA -0.160 4.101 4.340 -0.131 0.000 0.208 124 L C 2.654 179.512 176.870 -0.021 0.000 1.085 124 L CA 1.853 56.681 54.840 -0.020 0.000 0.755 124 L CB -0.949 41.103 42.059 -0.011 0.000 0.904 124 L HN 0.352 nan 8.230 nan 0.000 0.435 125 T N -0.608 113.929 114.554 -0.028 0.000 2.720 125 T HA -0.229 4.042 4.350 -0.131 0.000 0.268 125 T C 1.892 176.574 174.700 -0.029 0.000 1.037 125 T CA 1.600 63.685 62.100 -0.026 0.000 1.144 125 T CB -0.121 68.727 68.868 -0.032 0.000 0.864 125 T HN 0.098 nan 8.240 nan 0.000 0.444 126 K N 1.180 121.556 120.400 -0.039 0.000 2.057 126 K HA -0.021 4.220 4.320 -0.131 0.000 0.207 126 K C 2.056 178.641 176.600 -0.026 0.000 1.049 126 K CA 1.418 57.682 56.287 -0.038 0.000 0.931 126 K CB -0.442 32.028 32.500 -0.049 0.000 0.714 126 K HN 0.133 nan 8.250 nan 0.000 0.440 127 M N 0.891 120.478 119.600 -0.022 0.000 2.175 127 M HA -0.046 4.356 4.480 -0.131 0.000 0.264 127 M C 2.097 178.388 176.300 -0.015 0.000 1.063 127 M CA 1.619 56.910 55.300 -0.016 0.000 1.119 127 M CB -1.016 31.577 32.600 -0.012 0.000 1.377 127 M HN 0.234 nan 8.290 nan 0.000 0.415 128 K N 0.702 121.095 120.400 -0.012 0.000 2.032 128 K HA -0.183 4.058 4.320 -0.131 0.000 0.209 128 K C 1.794 178.388 176.600 -0.009 0.000 1.048 128 K CA 1.690 57.972 56.287 -0.007 0.000 0.927 128 K CB 0.036 32.535 32.500 -0.002 0.000 0.712 128 K HN 0.395 nan 8.250 nan 0.000 0.441 129 E N 0.408 120.601 120.200 -0.012 0.000 2.106 129 E HA -0.150 4.122 4.350 -0.131 0.000 0.192 129 E C 2.068 178.662 176.600 -0.010 0.000 0.984 129 E CA 1.134 57.527 56.400 -0.011 0.000 0.806 129 E CB -0.089 29.603 29.700 -0.013 0.000 0.750 129 E HN 0.333 nan 8.360 nan 0.000 0.458 130 I N 1.463 122.026 120.570 -0.012 0.000 2.091 130 I HA -0.349 3.742 4.170 -0.131 0.000 0.239 130 I C 2.602 178.720 176.117 0.002 0.000 1.061 130 I CA 1.302 62.596 61.300 -0.009 0.000 1.317 130 I CB -0.399 37.589 38.000 -0.019 0.000 1.031 130 I HN 0.106 nan 8.210 nan 0.000 0.401 131 A N 0.358 123.173 122.820 -0.007 0.000 1.865 131 A HA -0.276 3.965 4.320 -0.131 0.000 0.217 131 A C 2.206 179.788 177.584 -0.003 0.000 1.191 131 A CA 2.114 54.153 52.037 0.003 0.000 0.623 131 A CB -0.783 18.209 19.000 -0.012 0.000 0.826 131 A HN 0.496 nan 8.150 nan 0.000 0.444 132 E N -0.377 119.801 120.200 -0.037 0.000 2.085 132 E HA -0.123 4.149 4.350 -0.131 0.000 0.194 132 E C 2.292 178.851 176.600 -0.068 0.000 0.994 132 E CA 0.956 57.308 56.400 -0.080 0.000 0.801 132 E CB -0.330 29.346 29.700 -0.040 0.000 0.743 132 E HN 0.632 nan 8.360 nan 0.000 0.453 133 A N 0.679 123.488 122.820 -0.017 0.000 1.940 133 A HA -0.233 4.008 4.320 -0.131 0.000 0.219 133 A C 2.018 179.608 177.584 0.011 0.000 1.176 133 A CA 1.551 53.586 52.037 -0.003 0.000 0.631 133 A CB -0.627 18.382 19.000 0.014 0.000 0.814 133 A HN 0.444 nan 8.150 nan 0.000 0.446 134 Y N -0.005 120.236 120.300 -0.098 0.000 2.231 134 Y HA 0.054 4.526 4.550 -0.131 0.000 0.294 134 Y C 1.885 177.700 175.900 -0.141 0.000 1.120 134 Y CA 1.486 59.526 58.100 -0.100 0.000 1.141 134 Y CB -0.220 38.186 38.460 -0.090 0.000 1.022 134 Y HN 0.165 nan 8.280 nan 0.000 0.523 135 L N -0.266 120.785 121.223 -0.287 0.000 2.141 135 L HA 0.025 4.286 4.340 -0.131 0.000 0.209 135 L C 1.878 178.455 176.870 -0.488 0.000 1.094 135 L CA 1.190 55.700 54.840 -0.549 0.000 0.763 135 L CB -0.890 40.683 42.059 -0.810 0.000 0.908 135 L HN 0.545 nan 8.230 nan 0.000 0.437 136 G N -0.631 107.980 108.800 -0.316 0.000 2.147 136 G HA2 -0.304 3.578 3.960 -0.131 0.000 0.244 136 G HA3 -0.304 3.578 3.960 -0.131 0.000 0.244 136 G C -0.060 174.833 174.900 -0.012 0.000 1.005 136 G CA 0.412 45.432 45.100 -0.134 0.000 0.713 136 G HN 0.523 nan 8.290 nan 0.000 0.515 137 Y N -3.413 116.875 120.300 -0.020 0.000 2.689 137 Y HA 0.784 5.255 4.550 -0.132 0.000 0.333 137 Y C -2.917 172.982 175.900 -0.000 0.000 1.190 137 Y CA -3.036 55.057 58.100 -0.011 0.000 1.063 137 Y CB 0.211 38.663 38.460 -0.013 0.000 1.294 137 Y HN 0.031 nan 8.280 nan 0.000 0.466 138 P HA 0.240 nan 4.420 nan 0.000 0.275 138 P C -1.014 176.422 177.300 0.226 0.000 1.227 138 P CA -0.260 62.937 63.100 0.161 0.000 0.781 138 P CB 1.297 33.062 31.700 0.109 0.000 0.906 139 V N 2.802 122.789 119.914 0.121 0.000 2.398 139 V HA 0.295 4.336 4.120 -0.131 0.000 0.286 139 V C 1.140 177.280 176.094 0.076 0.000 1.026 139 V CA 0.072 62.440 62.300 0.114 0.000 0.868 139 V CB 1.246 33.101 31.823 0.055 0.000 0.982 139 V HN 0.768 nan 8.190 nan 0.000 0.443 140 T N -0.197 114.401 114.554 0.073 0.000 2.975 140 T HA 0.262 4.533 4.350 -0.131 0.000 0.261 140 T C 0.461 175.182 174.700 0.036 0.000 0.984 140 T CA -0.203 61.925 62.100 0.046 0.000 0.911 140 T CB 0.171 69.062 68.868 0.039 0.000 1.127 140 T HN 0.458 nan 8.240 nan 0.000 0.514 141 N N 1.574 120.299 118.700 0.041 0.000 2.321 141 N HA 0.729 5.390 4.740 -0.131 0.000 0.299 141 N C -1.348 174.179 175.510 0.029 0.000 1.048 141 N CA -0.317 52.751 53.050 0.030 0.000 0.836 141 N CB 2.200 40.704 38.487 0.029 0.000 1.269 141 N HN 0.496 nan 8.380 nan 0.000 0.486 142 A N 1.155 123.986 122.820 0.018 0.000 2.549 142 A HA 0.579 4.820 4.320 -0.131 0.000 0.297 142 A C -1.057 176.529 177.584 0.004 0.000 1.061 142 A CA -0.568 51.476 52.037 0.012 0.000 0.690 142 A CB 1.270 20.276 19.000 0.010 0.000 1.287 142 A HN 0.324 nan 8.150 nan 0.000 0.402 143 V N 2.647 122.561 119.914 -0.001 0.000 2.427 143 V HA 0.483 4.525 4.120 -0.131 0.000 0.286 143 V C -0.291 175.795 176.094 -0.014 0.000 1.034 143 V CA -0.143 62.151 62.300 -0.011 0.000 0.893 143 V CB 1.207 33.019 31.823 -0.018 0.000 0.982 143 V HN 0.678 nan 8.190 nan 0.000 0.452 144 I N 4.006 124.566 120.570 -0.018 0.000 2.530 144 I HA 0.500 4.591 4.170 -0.131 0.000 0.297 144 I C 0.286 176.378 176.117 -0.041 0.000 1.011 144 I CA -0.435 60.852 61.300 -0.022 0.000 1.107 144 I CB 2.505 40.499 38.000 -0.010 0.000 1.285 144 I HN 0.671 nan 8.210 nan 0.000 0.436 145 T N 2.915 117.434 114.554 -0.059 0.000 2.929 145 T HA 0.772 5.043 4.350 -0.131 0.000 0.284 145 T C -0.308 174.296 174.700 -0.160 0.000 1.014 145 T CA -0.687 61.353 62.100 -0.101 0.000 1.051 145 T CB 1.876 70.684 68.868 -0.100 0.000 1.028 145 T HN 0.481 nan 8.240 nan 0.000 0.485 146 V N -1.832 117.938 119.914 -0.241 0.000 3.078 146 V HA 0.790 4.831 4.120 -0.131 0.000 0.311 146 V C -3.228 172.512 176.094 -0.590 0.000 1.138 146 V CA -3.380 58.628 62.300 -0.487 0.000 1.007 146 V CB 1.508 33.126 31.823 -0.341 0.000 1.045 146 V HN 0.678 nan 8.190 nan 0.000 0.432 147 P HA 0.246 nan 4.420 nan 0.000 0.267 147 P C 0.766 177.689 177.300 -0.628 0.000 1.200 147 P CA 0.655 63.243 63.100 -0.852 0.000 0.772 147 P CB 0.924 31.758 31.700 -1.443 0.000 0.855 148 A N 3.257 125.873 122.820 -0.338 0.000 1.978 148 A HA -0.224 4.017 4.320 -0.131 0.000 0.220 148 A C 1.640 179.203 177.584 -0.035 0.000 1.170 148 A CA 1.808 53.768 52.037 -0.128 0.000 0.636 148 A CB -1.759 17.227 19.000 -0.023 0.000 0.810 148 A HN 0.766 nan 8.150 nan 0.000 0.448 149 Y N -3.931 116.401 120.300 0.053 0.000 2.529 149 Y HA 0.422 4.893 4.550 -0.133 0.000 0.290 149 Y C 0.258 176.296 175.900 0.230 0.000 1.177 149 Y CA -1.448 56.718 58.100 0.111 0.000 1.305 149 Y CB -0.644 37.870 38.460 0.090 0.000 1.047 149 Y HN 0.069 nan 8.280 nan 0.000 0.522 150 F N 4.460 124.250 119.950 -0.266 0.000 2.602 150 F HA 0.041 4.491 4.527 -0.128 0.000 0.385 150 F C 0.728 176.513 175.800 -0.025 0.000 1.063 150 F CA -0.990 56.929 58.000 -0.135 0.000 1.233 150 F CB -0.217 38.669 39.000 -0.189 0.000 1.067 150 F HN 0.324 nan 8.300 nan 0.000 0.564 151 N N 1.710 120.444 118.700 0.058 0.000 2.379 151 N HA 0.050 4.711 4.740 -0.131 0.000 0.260 151 N C 0.577 176.084 175.510 -0.006 0.000 1.254 151 N CA -0.384 52.681 53.050 0.025 0.000 0.958 151 N CB 0.295 38.785 38.487 0.006 0.000 1.208 151 N HN 0.372 nan 8.380 nan 0.000 0.532 152 D N -0.867 119.533 120.400 0.001 0.000 2.158 152 D HA -0.195 4.366 4.640 -0.131 0.000 0.197 152 D C 1.464 177.749 176.300 -0.025 0.000 0.995 152 D CA 1.553 55.551 54.000 -0.003 0.000 0.846 152 D CB -0.358 40.442 40.800 -0.001 0.000 0.941 152 D HN 0.620 nan 8.370 nan 0.000 0.456 153 S N -0.496 115.174 115.700 -0.051 0.000 2.446 153 S HA -0.079 4.312 4.470 -0.131 0.000 0.225 153 S C 1.732 176.266 174.600 -0.110 0.000 1.016 153 S CA 0.628 58.788 58.200 -0.066 0.000 0.943 153 S CB 0.067 63.231 63.200 -0.059 0.000 0.786 153 S HN 0.218 nan 8.310 nan 0.000 0.508 154 Q N 0.150 119.831 119.800 -0.198 0.000 2.187 154 Q HA 0.099 4.360 4.340 -0.131 0.000 0.199 154 Q C 2.411 178.350 176.000 -0.103 0.000 0.957 154 Q CA 0.879 56.465 55.803 -0.362 0.000 0.857 154 Q CB -0.050 28.058 28.738 -1.050 0.000 0.929 154 Q HN 0.488 nan 8.270 nan 0.000 0.453 155 R N 0.480 120.984 120.500 0.007 0.000 2.066 155 R HA -0.169 4.092 4.340 -0.131 0.000 0.232 155 R C 2.320 178.645 176.300 0.042 0.000 1.131 155 R CA 1.494 57.651 56.100 0.094 0.000 0.955 155 R CB -0.161 30.185 30.300 0.077 0.000 0.851 155 R HN 0.161 nan 8.270 nan 0.000 0.432 156 Q N 0.915 120.718 119.800 0.006 0.000 2.045 156 Q HA -0.190 4.071 4.340 -0.131 0.000 0.206 156 Q C 1.943 177.938 176.000 -0.009 0.000 0.991 156 Q CA 2.338 58.137 55.803 -0.006 0.000 0.851 156 Q CB -0.302 28.423 28.738 -0.021 0.000 0.911 156 Q HN 0.355 nan 8.270 nan 0.000 0.418 157 A N -0.775 122.033 122.820 -0.021 0.000 1.972 157 A HA -0.153 4.088 4.320 -0.131 0.000 0.219 157 A C 2.255 179.847 177.584 0.014 0.000 1.169 157 A CA 1.833 53.858 52.037 -0.019 0.000 0.635 157 A CB -0.872 18.107 19.000 -0.036 0.000 0.810 157 A HN 0.534 nan 8.150 nan 0.000 0.446 158 T N -0.510 114.070 114.554 0.044 0.000 2.812 158 T HA -0.094 4.177 4.350 -0.131 0.000 0.264 158 T C 1.969 176.692 174.700 0.038 0.000 1.042 158 T CA 1.523 63.665 62.100 0.069 0.000 1.140 158 T CB -0.138 68.809 68.868 0.131 0.000 0.870 158 T HN 0.630 nan 8.240 nan 0.000 0.445 159 K N 1.021 121.439 120.400 0.029 0.000 2.032 159 K HA -0.199 4.043 4.320 -0.131 0.000 0.209 159 K C 1.792 178.398 176.600 0.010 0.000 1.048 159 K CA 1.904 58.201 56.287 0.016 0.000 0.927 159 K CB -0.172 32.334 32.500 0.011 0.000 0.712 159 K HN 0.118 nan 8.250 nan 0.000 0.441 160 D N 0.368 120.770 120.400 0.004 0.000 2.123 160 D HA -0.174 4.387 4.640 -0.131 0.000 0.196 160 D C 1.791 178.096 176.300 0.008 0.000 0.992 160 D CA 1.464 55.464 54.000 -0.001 0.000 0.833 160 D CB -0.344 40.447 40.800 -0.016 0.000 0.954 160 D HN 0.412 nan 8.370 nan 0.000 0.455 161 A N 0.667 123.496 122.820 0.014 0.000 1.908 161 A HA -0.069 4.172 4.320 -0.131 0.000 0.218 161 A C 2.402 179.993 177.584 0.012 0.000 1.181 161 A CA 2.219 54.267 52.037 0.017 0.000 0.627 161 A CB -1.138 17.875 19.000 0.021 0.000 0.818 161 A HN 0.318 nan 8.150 nan 0.000 0.445 162 G N -0.586 108.221 108.800 0.012 0.000 2.421 162 G HA2 -0.123 3.758 3.960 -0.131 0.000 0.216 162 G HA3 -0.123 3.758 3.960 -0.131 0.000 0.216 162 G C 1.504 176.410 174.900 0.009 0.000 1.171 162 G CA 1.338 46.444 45.100 0.009 0.000 0.775 162 G HN 0.350 nan 8.290 nan 0.000 0.543 163 V N 1.297 121.217 119.914 0.009 0.000 2.358 163 V HA -0.116 3.925 4.120 -0.131 0.000 0.246 163 V C 2.774 178.875 176.094 0.013 0.000 1.047 163 V CA 1.345 63.651 62.300 0.010 0.000 1.035 163 V CB -0.419 31.408 31.823 0.007 0.000 0.658 163 V HN 0.388 nan 8.190 nan 0.000 0.452 164 I N 0.898 121.478 120.570 0.015 0.000 2.335 164 I HA -0.233 3.858 4.170 -0.131 0.000 0.251 164 I C 2.416 178.543 176.117 0.017 0.000 1.129 164 I CA 1.550 62.863 61.300 0.022 0.000 1.402 164 I CB -0.483 37.536 38.000 0.031 0.000 1.069 164 I HN 0.309 nan 8.210 nan 0.000 0.424 165 A N 0.382 123.208 122.820 0.011 0.000 2.235 165 A HA 0.264 4.505 4.320 -0.131 0.000 0.208 165 A C 1.769 179.358 177.584 0.009 0.000 1.172 165 A CA 0.812 52.852 52.037 0.005 0.000 0.786 165 A CB -0.654 18.346 19.000 -0.001 0.000 0.804 165 A HN 0.599 nan 8.150 nan 0.000 0.479 166 G N -1.338 107.470 108.800 0.013 0.000 2.149 166 G HA2 -0.182 3.699 3.960 -0.131 0.000 0.235 166 G HA3 -0.182 3.699 3.960 -0.131 0.000 0.235 166 G C -0.155 174.755 174.900 0.016 0.000 1.018 166 G CA 0.261 45.370 45.100 0.015 0.000 0.728 166 G HN 0.458 nan 8.290 nan 0.000 0.508 167 L N 0.096 121.327 121.223 0.014 0.000 2.329 167 L HA 0.476 4.737 4.340 -0.131 0.000 0.279 167 L C 0.339 177.217 176.870 0.013 0.000 1.014 167 L CA -1.227 53.622 54.840 0.015 0.000 0.814 167 L CB 1.752 43.819 42.059 0.013 0.000 1.257 167 L HN 0.194 nan 8.230 nan 0.000 0.424 168 N N 1.958 120.667 118.700 0.014 0.000 2.430 168 N HA 0.163 4.824 4.740 -0.131 0.000 0.265 168 N C -0.895 174.620 175.510 0.009 0.000 1.100 168 N CA -0.284 52.773 53.050 0.011 0.000 0.961 168 N CB 1.166 39.660 38.487 0.011 0.000 1.075 168 N HN 0.295 nan 8.380 nan 0.000 0.478 169 V N 6.529 126.447 119.914 0.007 0.000 2.322 169 V HA 0.072 4.113 4.120 -0.131 0.000 0.258 169 V C 1.623 177.719 176.094 0.002 0.000 1.074 169 V CA -0.296 62.007 62.300 0.005 0.000 0.909 169 V CB 0.017 31.843 31.823 0.005 0.000 1.090 169 V HN 0.779 nan 8.190 nan 0.000 0.486 170 L N 2.812 124.036 121.223 0.002 0.000 2.042 170 L HA -0.065 4.196 4.340 -0.131 0.000 0.210 170 L C 1.319 178.186 176.870 -0.004 0.000 1.076 170 L CA 1.493 56.333 54.840 -0.001 0.000 0.749 170 L CB -0.138 41.921 42.059 -0.001 0.000 0.893 170 L HN 0.578 nan 8.230 nan 0.000 0.432 171 R N -0.975 119.520 120.500 -0.008 0.000 2.663 171 R HA 0.428 4.689 4.340 -0.131 0.000 0.267 171 R C -1.735 174.555 176.300 -0.015 0.000 1.038 171 R CA -0.480 55.613 56.100 -0.012 0.000 0.886 171 R CB 1.126 31.416 30.300 -0.018 0.000 1.249 171 R HN -0.173 nan 8.270 nan 0.000 0.463 172 I N 5.988 126.550 120.570 -0.015 0.000 2.328 172 I HA 0.380 4.471 4.170 -0.131 0.000 0.287 172 I C 0.257 176.351 176.117 -0.038 0.000 1.012 172 I CA -0.525 60.764 61.300 -0.019 0.000 1.195 172 I CB 0.567 38.568 38.000 0.001 0.000 1.350 172 I HN 0.629 nan 8.210 nan 0.000 0.464 173 I N 3.807 124.339 120.570 -0.062 0.000 2.863 173 I HA 0.588 4.680 4.170 -0.131 0.000 0.311 173 I C -0.072 175.971 176.117 -0.123 0.000 1.026 173 I CA -0.918 60.326 61.300 -0.092 0.000 1.077 173 I CB 1.714 39.648 38.000 -0.109 0.000 1.262 173 I HN 0.246 nan 8.210 nan 0.000 0.461 174 N N 2.834 121.446 118.700 -0.146 0.000 2.520 174 N HA 0.097 4.758 4.740 -0.131 0.000 0.273 174 N C 0.543 175.950 175.510 -0.172 0.000 1.155 174 N CA -0.027 52.924 53.050 -0.165 0.000 0.967 174 N CB 1.294 39.694 38.487 -0.145 0.000 1.092 174 N HN 0.698 nan 8.380 nan 0.000 0.457 175 E N 2.259 122.352 120.200 -0.178 0.000 2.058 175 E HA -0.171 4.101 4.350 -0.131 0.000 0.194 175 E C -0.794 175.745 176.600 -0.101 0.000 0.997 175 E CA 1.301 57.619 56.400 -0.138 0.000 0.801 175 E CB -0.475 29.136 29.700 -0.148 0.000 0.746 175 E HN 0.591 nan 8.360 nan 0.000 0.450 176 P HA -0.132 nan 4.420 nan 0.000 0.217 176 P C 1.183 178.428 177.300 -0.090 0.000 1.150 176 P CA 1.458 64.526 63.100 -0.054 0.000 0.832 176 P CB -0.044 31.639 31.700 -0.030 0.000 0.787 177 T N 0.299 114.725 114.554 -0.214 0.000 2.746 177 T HA -0.069 4.202 4.350 -0.131 0.000 0.267 177 T C 2.102 176.587 174.700 -0.358 0.000 1.039 177 T CA 1.682 63.479 62.100 -0.505 0.000 1.142 177 T CB -0.828 67.594 68.868 -0.745 0.000 0.866 177 T HN 0.085 nan 8.240 nan 0.000 0.444 178 A N 1.499 124.193 122.820 -0.210 0.000 1.902 178 A HA 0.140 4.381 4.320 -0.131 0.000 0.217 178 A C 2.645 180.206 177.584 -0.039 0.000 1.181 178 A CA 1.833 53.802 52.037 -0.112 0.000 0.623 178 A CB -1.092 17.860 19.000 -0.079 0.000 0.818 178 A HN 0.508 nan 8.150 nan 0.000 0.443 179 A N -0.123 122.690 122.820 -0.013 0.000 1.902 179 A HA 0.161 4.402 4.320 -0.131 0.000 0.217 179 A C 2.507 180.177 177.584 0.143 0.000 1.181 179 A CA 2.066 54.141 52.037 0.063 0.000 0.623 179 A CB -1.027 18.025 19.000 0.087 0.000 0.818 179 A HN 1.081 nan 8.150 nan 0.000 0.443 180 A N -0.058 122.837 122.820 0.126 0.000 1.933 180 A HA -0.102 4.139 4.320 -0.131 0.000 0.218 180 A C 2.087 179.802 177.584 0.219 0.000 1.175 180 A CA 1.571 53.739 52.037 0.220 0.000 0.628 180 A CB -0.624 18.584 19.000 0.347 0.000 0.814 180 A HN 0.516 nan 8.150 nan 0.000 0.444 181 I N -0.313 120.328 120.570 0.117 0.000 2.315 181 I HA -0.246 3.845 4.170 -0.131 0.000 0.248 181 I C 2.896 179.052 176.117 0.065 0.000 1.117 181 I CA 0.883 62.248 61.300 0.108 0.000 1.404 181 I CB -0.295 37.721 38.000 0.027 0.000 1.071 181 I HN 0.349 nan 8.210 nan 0.000 0.419 182 A N 0.105 122.923 122.820 -0.004 0.000 1.933 182 A HA -0.218 4.023 4.320 -0.131 0.000 0.218 182 A C 1.894 179.231 177.584 -0.412 0.000 1.175 182 A CA 1.565 53.465 52.037 -0.229 0.000 0.628 182 A CB -0.807 17.945 19.000 -0.415 0.000 0.814 182 A HN 0.468 nan 8.150 nan 0.000 0.444 183 Y N -0.712 119.522 120.300 -0.110 0.000 2.466 183 Y HA 0.335 4.797 4.550 -0.148 0.000 0.272 183 Y C 1.769 177.657 175.900 -0.020 0.000 1.169 183 Y CA 0.162 58.212 58.100 -0.084 0.000 1.285 183 Y CB -0.077 38.347 38.460 -0.060 0.000 1.078 183 Y HN 0.447 nan 8.280 nan 0.000 0.523 184 G N 0.413 109.281 108.800 0.113 0.000 2.176 184 G HA2 -0.298 3.584 3.960 -0.131 0.000 0.252 184 G HA3 -0.298 3.584 3.960 -0.131 0.000 0.252 184 G C 0.810 175.766 174.900 0.094 0.000 1.024 184 G CA 0.576 45.733 45.100 0.095 0.000 0.755 184 G HN 0.466 nan 8.290 nan 0.000 0.507 185 L N 0.581 121.880 121.223 0.126 0.000 2.492 185 L HA 0.093 4.354 4.340 -0.131 0.000 0.223 185 L C 2.551 179.430 176.870 0.014 0.000 1.132 185 L CA 1.016 55.898 54.840 0.070 0.000 0.850 185 L CB -0.261 41.853 42.059 0.092 0.000 0.966 185 L HN 0.474 nan 8.230 nan 0.000 0.454 186 D N 1.436 121.901 120.400 0.108 0.000 2.264 186 D HA -0.228 4.333 4.640 -0.131 0.000 0.208 186 D C 1.670 177.953 176.300 -0.029 0.000 0.966 186 D CA 0.733 54.765 54.000 0.053 0.000 0.864 186 D CB -0.113 40.880 40.800 0.321 0.000 0.933 186 D HN 0.486 nan 8.370 nan 0.000 0.499 187 R N 0.380 120.876 120.500 -0.007 0.000 2.388 187 R HA 0.133 4.394 4.340 -0.131 0.000 0.247 187 R C 0.966 177.242 176.300 -0.041 0.000 0.931 187 R CA -0.254 55.835 56.100 -0.019 0.000 1.082 187 R CB -0.465 29.837 30.300 0.004 0.000 1.135 187 R HN -0.051 nan 8.270 nan 0.000 0.525 188 T N -0.289 114.222 114.554 -0.071 0.000 2.640 188 T HA 0.426 4.697 4.350 -0.131 0.000 0.316 188 T C 0.237 174.885 174.700 -0.086 0.000 1.036 188 T CA 0.523 62.572 62.100 -0.085 0.000 1.009 188 T CB 0.964 69.759 68.868 -0.122 0.000 1.017 188 T HN 0.518 nan 8.240 nan 0.000 0.530 189 G N -0.979 107.771 108.800 -0.083 0.000 2.732 189 G HA2 0.593 4.474 3.960 -0.131 0.000 0.296 189 G HA3 0.593 4.474 3.960 -0.131 0.000 0.296 189 G C 0.116 174.979 174.900 -0.063 0.000 1.448 189 G CA 0.348 45.407 45.100 -0.068 0.000 0.911 189 G HN 1.222 nan 8.290 nan 0.000 0.528 190 K N -0.605 119.762 120.400 -0.054 0.000 10.660 190 K HA -0.133 4.108 4.320 -0.131 0.000 0.523 190 K C 2.058 178.626 176.600 -0.053 0.000 0.379 190 K CA 2.477 58.738 56.287 -0.045 0.000 1.947 190 K CB -1.812 30.668 32.500 -0.034 0.000 0.758 190 K HN 2.588 nan 8.250 nan 0.000 1.189 191 G N 1.556 110.318 108.800 -0.063 0.000 2.491 191 G HA2 0.433 4.314 3.960 -0.131 0.000 0.242 191 G HA3 0.433 4.314 3.960 -0.131 0.000 0.242 191 G C -0.107 174.735 174.900 -0.096 0.000 1.266 191 G CA 0.328 45.385 45.100 -0.070 0.000 0.844 191 G HN 0.746 nan 8.290 nan 0.000 0.571 192 E N 1.055 121.212 120.200 -0.070 0.000 2.299 192 E HA 0.121 4.392 4.350 -0.131 0.000 0.272 192 E C 0.031 176.550 176.600 -0.135 0.000 1.043 192 E CA -0.126 56.230 56.400 -0.073 0.000 0.895 192 E CB 0.695 30.388 29.700 -0.011 0.000 1.011 192 E HN 0.137 nan 8.360 nan 0.000 0.432 193 R N 2.480 122.861 120.500 -0.199 0.000 2.474 193 R HA 0.349 4.610 4.340 -0.131 0.000 0.295 193 R C -0.370 175.931 176.300 0.002 0.000 0.980 193 R CA -0.893 55.021 56.100 -0.311 0.000 0.934 193 R CB 0.715 30.793 30.300 -0.370 0.000 1.101 193 R HN 0.448 nan 8.270 nan 0.000 0.469 194 N N 1.403 120.296 118.700 0.322 0.000 2.419 194 N HA 0.320 4.981 4.740 -0.131 0.000 0.277 194 N C -0.822 174.784 175.510 0.161 0.000 1.006 194 N CA -0.351 52.828 53.050 0.215 0.000 0.923 194 N CB 2.156 40.759 38.487 0.194 0.000 1.140 194 N HN 0.113 nan 8.380 nan 0.000 0.488 195 V N 2.555 122.527 119.914 0.097 0.000 2.540 195 V HA 0.446 4.487 4.120 -0.131 0.000 0.302 195 V C -0.080 176.052 176.094 0.064 0.000 1.035 195 V CA -0.923 61.417 62.300 0.066 0.000 0.873 195 V CB 2.248 34.119 31.823 0.080 0.000 0.992 195 V HN 0.486 nan 8.190 nan 0.000 0.428 196 L N 5.705 126.941 121.223 0.022 0.000 2.305 196 L HA 0.635 4.896 4.340 -0.131 0.000 0.284 196 L C -0.932 175.967 176.870 0.048 0.000 1.013 196 L CA -0.355 54.513 54.840 0.047 0.000 0.819 196 L CB 1.006 43.093 42.059 0.046 0.000 1.227 196 L HN 0.469 nan 8.230 nan 0.000 0.417 197 I N 5.242 125.859 120.570 0.079 0.000 2.336 197 I HA 0.249 4.340 4.170 -0.131 0.000 0.292 197 I C -0.690 175.512 176.117 0.142 0.000 0.991 197 I CA -0.260 61.095 61.300 0.092 0.000 1.227 197 I CB 1.052 39.087 38.000 0.059 0.000 1.366 197 I HN 0.538 nan 8.210 nan 0.000 0.466 198 F N 6.376 126.355 119.950 0.048 0.000 2.382 198 F HA 0.413 4.857 4.527 -0.138 0.000 0.361 198 F C -0.411 175.489 175.800 0.168 0.000 1.109 198 F CA -0.493 57.585 58.000 0.130 0.000 1.031 198 F CB 0.721 39.812 39.000 0.152 0.000 1.234 198 F HN 0.388 nan 8.300 nan 0.000 0.445 199 D N 6.940 127.314 120.400 -0.043 0.000 2.446 199 D HA 0.212 4.773 4.640 -0.131 0.000 0.251 199 D C -1.715 174.668 176.300 0.138 0.000 1.137 199 D CA -0.280 53.756 54.000 0.060 0.000 0.890 199 D CB 1.170 41.974 40.800 0.006 0.000 1.071 199 D HN 0.531 nan 8.370 nan 0.000 0.528 200 L N 4.315 125.652 121.223 0.188 0.000 2.313 200 L HA 0.664 4.925 4.340 -0.131 0.000 0.273 200 L C 0.501 177.470 176.870 0.166 0.000 1.028 200 L CA -0.206 54.757 54.840 0.205 0.000 0.871 200 L CB 1.138 43.282 42.059 0.142 0.000 1.242 200 L HN 0.374 nan 8.230 nan 0.000 0.434 201 G N 2.031 110.912 108.800 0.135 0.000 2.773 201 G HA2 0.410 4.291 3.960 -0.131 0.000 0.186 201 G HA3 0.410 4.291 3.960 -0.131 0.000 0.186 201 G C 0.705 175.659 174.900 0.091 0.000 1.411 201 G CA 0.025 45.191 45.100 0.110 0.000 1.054 201 G HN 0.618 nan 8.290 nan 0.000 0.579 202 G N -1.114 107.753 108.800 0.111 0.000 2.426 202 G HA2 0.300 4.182 3.960 -0.131 0.000 0.214 202 G HA3 0.300 4.182 3.960 -0.131 0.000 0.214 202 G C 1.245 176.181 174.900 0.060 0.000 1.156 202 G CA 1.465 46.632 45.100 0.112 0.000 0.802 202 G HN 1.033 nan 8.290 nan 0.000 0.534 203 G N -0.911 107.933 108.800 0.073 0.000 2.815 203 G HA2 0.379 4.261 3.960 -0.131 0.000 0.215 203 G HA3 0.379 4.261 3.960 -0.131 0.000 0.215 203 G C 0.427 175.341 174.900 0.025 0.000 1.054 203 G CA 0.978 46.110 45.100 0.053 0.000 0.832 203 G HN 0.712 nan 8.290 nan 0.000 0.557 204 T N -2.193 112.392 114.554 0.052 0.000 2.903 204 T HA 0.659 4.930 4.350 -0.131 0.000 0.299 204 T C -1.713 173.072 174.700 0.142 0.000 1.093 204 T CA -0.903 61.236 62.100 0.066 0.000 1.002 204 T CB 2.639 71.547 68.868 0.066 0.000 1.127 204 T HN 0.092 nan 8.240 nan 0.000 0.488 205 F N 1.992 121.916 119.950 -0.043 0.000 2.460 205 F HA 0.576 5.024 4.527 -0.131 0.000 0.341 205 F C -1.419 174.329 175.800 -0.087 0.000 1.130 205 F CA -1.539 56.408 58.000 -0.087 0.000 0.962 205 F CB 1.181 40.124 39.000 -0.094 0.000 1.171 205 F HN 0.598 nan 8.300 nan 0.000 0.436 206 D N 6.003 126.121 120.400 -0.469 0.000 2.492 206 D HA 0.395 4.956 4.640 -0.131 0.000 0.248 206 D C -0.977 174.955 176.300 -0.614 0.000 1.101 206 D CA -0.165 53.566 54.000 -0.447 0.000 0.840 206 D CB 2.831 43.561 40.800 -0.118 0.000 1.209 206 D HN 0.222 nan 8.370 nan 0.000 0.524 207 V N 1.904 121.463 119.914 -0.590 0.000 2.417 207 V HA 0.422 4.463 4.120 -0.131 0.000 0.291 207 V C -0.057 175.959 176.094 -0.129 0.000 1.024 207 V CA -0.365 61.734 62.300 -0.335 0.000 0.861 207 V CB 1.698 33.342 31.823 -0.298 0.000 0.985 207 V HN 0.483 nan 8.190 nan 0.000 0.436 208 S N 5.535 121.213 115.700 -0.038 0.000 2.521 208 S HA 0.709 5.100 4.470 -0.131 0.000 0.295 208 S C -0.619 174.013 174.600 0.053 0.000 1.098 208 S CA -0.491 57.716 58.200 0.011 0.000 0.999 208 S CB 1.822 65.031 63.200 0.015 0.000 1.034 208 S HN 0.526 nan 8.310 nan 0.000 0.483 209 I N 3.208 123.818 120.570 0.066 0.000 2.362 209 I HA 0.392 4.483 4.170 -0.131 0.000 0.289 209 I C -0.880 175.293 176.117 0.093 0.000 0.994 209 I CA -0.462 60.890 61.300 0.086 0.000 1.158 209 I CB 0.949 39.005 38.000 0.093 0.000 1.315 209 I HN 0.344 nan 8.210 nan 0.000 0.451 210 L N 5.571 126.862 121.223 0.113 0.000 2.331 210 L HA 0.603 4.864 4.340 -0.131 0.000 0.275 210 L C -0.177 176.755 176.870 0.103 0.000 1.022 210 L CA -0.617 54.309 54.840 0.144 0.000 0.812 210 L CB 1.890 44.100 42.059 0.251 0.000 1.257 210 L HN 0.451 nan 8.230 nan 0.000 0.435 211 T N 3.239 117.839 114.554 0.076 0.000 2.797 211 T HA 0.630 4.901 4.350 -0.131 0.000 0.279 211 T C -0.221 174.432 174.700 -0.078 0.000 0.991 211 T CA -0.272 61.838 62.100 0.016 0.000 0.979 211 T CB 1.227 70.109 68.868 0.023 0.000 0.943 211 T HN 0.282 nan 8.240 nan 0.000 0.444 212 I N 3.054 123.517 120.570 -0.179 0.000 2.418 212 I HA 0.447 4.538 4.170 -0.131 0.000 0.287 212 I C -0.685 175.287 176.117 -0.242 0.000 1.008 212 I CA -0.728 60.349 61.300 -0.373 0.000 1.104 212 I CB 1.702 39.357 38.000 -0.575 0.000 1.264 212 I HN 0.475 nan 8.210 nan 0.000 0.438 213 D N 6.388 126.664 120.400 -0.207 0.000 2.788 213 D HA 0.110 4.671 4.640 -0.131 0.000 0.247 213 D C -0.387 175.841 176.300 -0.119 0.000 1.236 213 D CA -0.198 53.722 54.000 -0.132 0.000 0.898 213 D CB 1.628 42.379 40.800 -0.081 0.000 1.401 213 D HN 0.517 nan 8.370 nan 0.000 0.549 214 D N 3.249 123.587 120.400 -0.104 0.000 2.829 214 D HA -0.195 4.366 4.640 -0.131 0.000 0.219 214 D C 1.179 177.430 176.300 -0.082 0.000 1.239 214 D CA 2.107 56.060 54.000 -0.079 0.000 0.685 214 D CB -0.960 39.809 40.800 -0.051 0.000 0.950 214 D HN 0.900 nan 8.370 nan 0.000 0.398 215 G N 0.046 108.770 108.800 -0.126 0.000 2.257 215 G HA2 -0.337 3.544 3.960 -0.131 0.000 0.267 215 G HA3 -0.337 3.544 3.960 -0.131 0.000 0.267 215 G C 0.658 175.498 174.900 -0.101 0.000 0.984 215 G CA 0.396 45.430 45.100 -0.110 0.000 0.626 215 G HN 0.590 nan 8.290 nan 0.000 0.540 216 I N 0.991 121.496 120.570 -0.108 0.000 2.342 216 I HA 0.469 4.560 4.170 -0.131 0.000 0.291 216 I C 0.140 176.207 176.117 -0.083 0.000 1.010 216 I CA -0.824 60.463 61.300 -0.022 0.000 1.308 216 I CB 0.698 38.698 38.000 -0.000 0.000 1.400 216 I HN -0.043 nan 8.210 nan 0.000 0.488 217 F N 4.950 124.901 119.950 0.002 0.000 2.384 217 F HA 0.343 4.860 4.527 -0.017 0.000 0.338 217 F C 0.602 176.408 175.800 0.009 0.000 1.103 217 F CA -0.161 57.842 58.000 0.005 0.000 1.157 217 F CB 0.934 39.937 39.000 0.004 0.000 1.167 217 F HN 0.423 nan 8.300 nan 0.000 0.529 218 E N 2.327 122.633 120.200 0.178 0.000 2.246 218 E HA 0.374 4.645 4.350 -0.131 0.000 0.266 218 E C -1.618 175.059 176.600 0.127 0.000 0.880 218 E CA -0.688 55.786 56.400 0.124 0.000 0.762 218 E CB 1.952 31.694 29.700 0.070 0.000 1.180 218 E HN 0.368 nan 8.360 nan 0.000 0.416 219 V N 5.694 125.672 119.914 0.106 0.000 2.397 219 V HA 0.033 4.074 4.120 -0.131 0.000 0.262 219 V C 1.119 177.256 176.094 0.072 0.000 1.047 219 V CA 0.144 62.497 62.300 0.088 0.000 1.003 219 V CB 0.706 32.570 31.823 0.067 0.000 1.037 219 V HN 0.653 nan 8.190 nan 0.000 0.480 220 K N 3.475 123.919 120.400 0.073 0.000 2.262 220 K HA 0.444 4.685 4.320 -0.131 0.000 0.200 220 K C 0.492 177.126 176.600 0.056 0.000 1.049 220 K CA 0.941 57.266 56.287 0.062 0.000 0.979 220 K CB 0.439 32.979 32.500 0.065 0.000 0.773 220 K HN 0.852 nan 8.250 nan 0.000 0.474 221 A N -0.628 122.226 122.820 0.057 0.000 2.594 221 A HA 0.534 4.775 4.320 -0.131 0.000 0.296 221 A C -1.191 176.417 177.584 0.039 0.000 1.056 221 A CA -0.570 51.495 52.037 0.047 0.000 0.693 221 A CB 0.953 19.982 19.000 0.048 0.000 1.278 221 A HN 0.115 nan 8.150 nan 0.000 0.408 222 T N -1.034 113.536 114.554 0.027 0.000 2.912 222 T HA 0.992 5.263 4.350 -0.131 0.000 0.299 222 T C -0.353 174.328 174.700 -0.030 0.000 1.052 222 T CA -0.003 62.102 62.100 0.008 0.000 0.996 222 T CB 1.602 70.500 68.868 0.049 0.000 1.070 222 T HN 2.470 nan 8.240 nan 0.000 0.465 223 A N 0.595 123.362 122.820 -0.089 0.000 2.581 223 A HA 1.073 5.315 4.320 -0.131 0.000 0.290 223 A C 0.174 177.612 177.584 -0.244 0.000 1.119 223 A CA -0.156 51.806 52.037 -0.124 0.000 0.670 223 A CB 1.018 19.966 19.000 -0.085 0.000 1.280 223 A HN 2.392 nan 8.150 nan 0.000 0.425 224 G N -0.666 108.003 108.800 -0.219 0.000 2.247 224 G HA2 0.440 4.322 3.960 -0.131 0.000 0.229 224 G HA3 0.440 4.322 3.960 -0.131 0.000 0.229 224 G C -2.017 172.838 174.900 -0.076 0.000 1.345 224 G CA 0.301 45.222 45.100 -0.297 0.000 1.100 224 G HN 1.363 nan 8.290 nan 0.000 0.473 225 D N -0.247 120.148 120.400 -0.008 0.000 2.613 225 D HA 0.469 5.030 4.640 -0.131 0.000 0.230 225 D C 1.429 177.759 176.300 0.051 0.000 1.365 225 D CA 0.518 54.558 54.000 0.067 0.000 0.976 225 D CB 1.222 42.120 40.800 0.164 0.000 1.415 225 D HN 0.737 nan 8.370 nan 0.000 0.589 226 T N 0.433 114.984 114.554 -0.004 0.000 3.113 226 T HA -0.055 4.216 4.350 -0.131 0.000 0.263 226 T C 0.561 175.103 174.700 -0.264 0.000 1.143 226 T CA 0.939 62.979 62.100 -0.099 0.000 1.090 226 T CB -0.273 68.514 68.868 -0.134 0.000 0.922 226 T HN 0.396 nan 8.240 nan 0.000 0.521 227 H N 0.035 119.120 119.070 0.026 0.000 2.551 227 H HA 0.654 5.132 4.556 -0.131 0.000 0.238 227 H C -1.097 174.234 175.328 0.005 0.000 1.345 227 H CA -0.752 55.303 56.048 0.013 0.000 1.105 227 H CB 0.399 30.146 29.762 -0.026 0.000 1.805 227 H HN 0.168 nan 8.280 nan 0.000 0.553 228 L N 0.611 121.883 121.223 0.082 0.000 2.476 228 L HA 0.795 5.056 4.340 -0.131 0.000 0.269 228 L C -0.237 176.616 176.870 -0.029 0.000 0.965 228 L CA -0.011 54.848 54.840 0.031 0.000 0.845 228 L CB 1.452 43.568 42.059 0.095 0.000 1.259 228 L HN 0.425 nan 8.230 nan 0.000 0.403 229 G N 1.949 110.617 108.800 -0.220 0.000 2.428 229 G HA2 0.390 4.271 3.960 -0.131 0.000 0.304 229 G HA3 0.390 4.271 3.960 -0.131 0.000 0.304 229 G C 0.245 174.747 174.900 -0.665 0.000 1.303 229 G CA -0.094 44.843 45.100 -0.270 0.000 0.825 229 G HN 0.851 nan 8.290 nan 0.000 0.484 230 G N -0.665 107.912 108.800 -0.372 0.000 2.470 230 G HA2 -0.030 3.851 3.960 -0.131 0.000 0.220 230 G HA3 -0.030 3.851 3.960 -0.131 0.000 0.220 230 G C 1.173 175.968 174.900 -0.175 0.000 1.121 230 G CA 1.613 46.552 45.100 -0.269 0.000 0.766 230 G HN 0.643 nan 8.290 nan 0.000 0.553 231 E N 0.485 120.606 120.200 -0.131 0.000 2.150 231 E HA -0.082 4.190 4.350 -0.131 0.000 0.193 231 E C 1.862 178.429 176.600 -0.054 0.000 0.985 231 E CA 0.925 57.306 56.400 -0.032 0.000 0.814 231 E CB 0.035 29.744 29.700 0.016 0.000 0.752 231 E HN 0.380 nan 8.360 nan 0.000 0.466 232 D N 0.007 120.286 120.400 -0.200 0.000 2.219 232 D HA -0.126 4.435 4.640 -0.131 0.000 0.205 232 D C 1.538 177.874 176.300 0.059 0.000 0.970 232 D CA 0.875 54.801 54.000 -0.123 0.000 0.851 232 D CB 0.005 40.693 40.800 -0.186 0.000 0.943 232 D HN 0.187 nan 8.370 nan 0.000 0.488 233 F N 1.791 121.827 119.950 0.142 0.000 2.187 233 F HA -0.019 4.428 4.527 -0.133 0.000 0.295 233 F C 2.118 178.072 175.800 0.258 0.000 1.091 233 F CA 0.173 58.303 58.000 0.218 0.000 1.308 233 F CB -1.042 38.207 39.000 0.415 0.000 1.030 233 F HN -0.184 nan 8.300 nan 0.000 0.487 234 D N 0.367 120.970 120.400 0.339 0.000 2.133 234 D HA -0.210 4.351 4.640 -0.131 0.000 0.192 234 D C 1.960 178.381 176.300 0.202 0.000 1.001 234 D CA 1.258 55.397 54.000 0.232 0.000 0.844 234 D CB -0.617 40.273 40.800 0.149 0.000 0.944 234 D HN 0.237 nan 8.370 nan 0.000 0.447 235 N N 0.442 119.236 118.700 0.157 0.000 2.120 235 N HA -0.104 4.557 4.740 -0.131 0.000 0.188 235 N C 1.812 177.400 175.510 0.131 0.000 1.024 235 N CA 0.649 53.773 53.050 0.123 0.000 0.852 235 N CB 0.067 38.603 38.487 0.081 0.000 1.003 235 N HN 0.124 nan 8.380 nan 0.000 0.424 236 R N 1.119 121.705 120.500 0.143 0.000 2.091 236 R HA -0.047 4.214 4.340 -0.131 0.000 0.238 236 R C 2.362 178.740 176.300 0.130 0.000 1.136 236 R CA 0.588 56.750 56.100 0.104 0.000 0.959 236 R CB -1.034 29.299 30.300 0.055 0.000 0.856 236 R HN 0.328 nan 8.270 nan 0.000 0.437 237 L N 0.121 121.466 121.223 0.204 0.000 2.056 237 L HA -0.138 4.123 4.340 -0.131 0.000 0.207 237 L C 2.503 179.558 176.870 0.308 0.000 1.078 237 L CA 0.832 55.812 54.840 0.234 0.000 0.749 237 L CB -0.469 41.791 42.059 0.335 0.000 0.901 237 L HN -0.074 nan 8.230 nan 0.000 0.433 238 V N 0.164 120.238 119.914 0.268 0.000 2.255 238 V HA -0.303 3.739 4.120 -0.131 0.000 0.247 238 V C 2.250 178.458 176.094 0.189 0.000 1.051 238 V CA 1.970 64.416 62.300 0.243 0.000 1.018 238 V CB -0.690 31.225 31.823 0.153 0.000 0.641 238 V HN 0.493 nan 8.190 nan 0.000 0.445 239 N N -0.322 118.458 118.700 0.132 0.000 2.120 239 N HA -0.205 4.456 4.740 -0.131 0.000 0.188 239 N C 1.822 177.380 175.510 0.081 0.000 1.024 239 N CA 1.978 55.079 53.050 0.085 0.000 0.852 239 N CB -0.610 37.914 38.487 0.063 0.000 1.003 239 N HN 0.768 nan 8.380 nan 0.000 0.424 240 H N -0.322 118.730 119.070 -0.030 0.000 2.319 240 H HA -0.062 4.416 4.556 -0.131 0.000 0.299 240 H C 1.463 176.729 175.328 -0.104 0.000 1.092 240 H CA 1.782 57.748 56.048 -0.137 0.000 1.302 240 H CB -0.282 29.302 29.762 -0.296 0.000 1.373 240 H HN 0.095 nan 8.280 nan 0.000 0.497 241 F N -0.672 119.382 119.950 0.172 0.000 2.456 241 F HA -0.011 4.437 4.527 -0.132 0.000 0.298 241 F C 2.427 178.273 175.800 0.076 0.000 1.104 241 F CA 0.496 58.619 58.000 0.206 0.000 1.435 241 F CB -0.354 38.888 39.000 0.403 0.000 1.078 241 F HN 0.082 nan 8.300 nan 0.000 0.546 242 V N -0.322 119.689 119.914 0.162 0.000 2.358 242 V HA -0.251 3.790 4.120 -0.131 0.000 0.246 242 V C 2.428 178.553 176.094 0.051 0.000 1.047 242 V CA 1.991 64.311 62.300 0.033 0.000 1.035 242 V CB -0.387 31.430 31.823 -0.011 0.000 0.658 242 V HN 0.160 nan 8.190 nan 0.000 0.452 243 E N 0.412 120.624 120.200 0.020 0.000 2.072 243 E HA -0.237 4.034 4.350 -0.131 0.000 0.191 243 E C 2.208 178.816 176.600 0.014 0.000 0.985 243 E CA 1.708 58.106 56.400 -0.004 0.000 0.801 243 E CB -0.230 29.440 29.700 -0.050 0.000 0.750 243 E HN 0.684 nan 8.360 nan 0.000 0.452 244 E N -1.125 119.086 120.200 0.019 0.000 2.077 244 E HA -0.195 4.076 4.350 -0.131 0.000 0.193 244 E C 1.882 178.616 176.600 0.224 0.000 0.989 244 E CA 0.965 57.437 56.400 0.119 0.000 0.800 244 E CB -0.329 29.512 29.700 0.236 0.000 0.746 244 E HN 0.354 nan 8.360 nan 0.000 0.452 245 F N 1.660 121.636 119.950 0.043 0.000 2.134 245 F HA -0.152 4.296 4.527 -0.131 0.000 0.299 245 F C 2.300 178.131 175.800 0.051 0.000 1.097 245 F CA 1.710 59.674 58.000 -0.060 0.000 1.264 245 F CB -0.017 38.724 39.000 -0.433 0.000 1.001 245 F HN -0.103 nan 8.300 nan 0.000 0.479 246 K N 0.002 120.516 120.400 0.189 0.000 2.057 246 K HA -0.187 4.054 4.320 -0.131 0.000 0.207 246 K C 2.349 178.962 176.600 0.022 0.000 1.049 246 K CA 1.269 57.622 56.287 0.110 0.000 0.931 246 K CB -0.112 32.432 32.500 0.073 0.000 0.714 246 K HN 0.214 nan 8.250 nan 0.000 0.440 247 R N 0.339 120.840 120.500 0.001 0.000 2.081 247 R HA -0.096 4.165 4.340 -0.131 0.000 0.235 247 R C 2.068 178.304 176.300 -0.106 0.000 1.131 247 R CA 1.494 57.573 56.100 -0.034 0.000 0.960 247 R CB 0.011 30.299 30.300 -0.019 0.000 0.856 247 R HN 0.152 nan 8.270 nan 0.000 0.436 248 K N -1.045 119.232 120.400 -0.206 0.000 2.314 248 K HA 0.009 4.250 4.320 -0.131 0.000 0.198 248 K C 0.877 177.054 176.600 -0.705 0.000 1.045 248 K CA 0.706 56.720 56.287 -0.455 0.000 0.988 248 K CB 0.363 32.519 32.500 -0.574 0.000 0.783 248 K HN 0.364 nan 8.250 nan 0.000 0.484 249 H N -0.153 118.770 119.070 -0.246 0.000 3.230 249 H HA 0.221 4.698 4.556 -0.132 0.000 0.259 249 H C -0.470 174.814 175.328 -0.074 0.000 1.195 249 H CA -0.117 55.802 56.048 -0.215 0.000 1.112 249 H CB 0.709 30.207 29.762 -0.439 0.000 1.638 249 H HN 0.002 nan 8.280 nan 0.000 0.624 250 K N 1.659 122.079 120.400 0.034 0.000 3.035 250 K HA -0.197 4.044 4.320 -0.131 0.000 0.262 250 K C -0.428 176.250 176.600 0.130 0.000 1.024 250 K CA 0.789 57.115 56.287 0.066 0.000 0.748 250 K CB -0.930 31.599 32.500 0.049 0.000 1.247 250 K HN 0.349 nan 8.250 nan 0.000 0.482 251 K N 0.855 121.376 120.400 0.203 0.000 2.443 251 K HA 0.187 4.428 4.320 -0.131 0.000 0.252 251 K C -1.145 175.584 176.600 0.215 0.000 0.933 251 K CA -0.971 55.487 56.287 0.285 0.000 0.792 251 K CB 1.854 34.662 32.500 0.513 0.000 1.185 251 K HN -0.041 nan 8.250 nan 0.000 0.425 252 D N 3.731 124.154 120.400 0.039 0.000 2.359 252 D HA 0.135 4.696 4.640 -0.131 0.000 0.230 252 D C 0.977 177.025 176.300 -0.420 0.000 1.118 252 D CA -0.572 53.364 54.000 -0.106 0.000 0.844 252 D CB 0.704 41.471 40.800 -0.055 0.000 1.059 252 D HN 0.581 nan 8.370 nan 0.000 0.493 253 I N 0.659 120.878 120.570 -0.585 0.000 3.564 253 I HA -0.027 4.064 4.170 -0.131 0.000 0.294 253 I C 1.460 177.300 176.117 -0.462 0.000 1.289 253 I CA -0.195 60.567 61.300 -0.896 0.000 1.325 253 I CB 0.007 37.417 38.000 -0.984 0.000 1.039 253 I HN 0.044 nan 8.210 nan 0.000 0.474 254 S N 1.730 117.266 115.700 -0.273 0.000 2.393 254 S HA -0.239 4.152 4.470 -0.131 0.000 0.234 254 S C 1.883 176.416 174.600 -0.111 0.000 1.064 254 S CA 2.065 60.178 58.200 -0.145 0.000 1.088 254 S CB -0.274 62.874 63.200 -0.087 0.000 0.939 254 S HN 0.633 nan 8.310 nan 0.000 0.448 255 Q N 0.460 120.193 119.800 -0.112 0.000 2.408 255 Q HA 0.208 4.469 4.340 -0.131 0.000 0.205 255 Q C 0.479 176.465 176.000 -0.024 0.000 0.919 255 Q CA -0.046 55.730 55.803 -0.046 0.000 0.932 255 Q CB -0.438 28.289 28.738 -0.018 0.000 1.058 255 Q HN 0.427 nan 8.270 nan 0.000 0.517 256 N N 2.090 120.755 118.700 -0.059 0.000 2.421 256 N HA -0.007 4.654 4.740 -0.131 0.000 0.260 256 N C 0.448 175.956 175.510 -0.004 0.000 1.173 256 N CA 0.124 53.180 53.050 0.011 0.000 0.960 256 N CB 0.520 39.052 38.487 0.075 0.000 1.273 256 N HN 0.072 nan 8.380 nan 0.000 0.497 257 K N 2.273 122.687 120.400 0.024 0.000 2.160 257 K HA -0.202 4.039 4.320 -0.131 0.000 0.206 257 K C 1.829 178.450 176.600 0.035 0.000 1.047 257 K CA 1.279 57.585 56.287 0.032 0.000 0.930 257 K CB 0.169 32.700 32.500 0.052 0.000 0.720 257 K HN 0.434 nan 8.250 nan 0.000 0.450 258 R N 0.565 121.090 120.500 0.042 0.000 2.073 258 R HA -0.045 4.216 4.340 -0.131 0.000 0.229 258 R C 2.192 178.507 176.300 0.025 0.000 1.120 258 R CA 1.225 57.350 56.100 0.042 0.000 0.967 258 R CB -0.193 30.137 30.300 0.050 0.000 0.862 258 R HN 0.173 nan 8.270 nan 0.000 0.436 259 A N 0.214 123.042 122.820 0.014 0.000 1.908 259 A HA -0.128 4.114 4.320 -0.131 0.000 0.218 259 A C 2.227 179.772 177.584 -0.064 0.000 1.181 259 A CA 1.762 53.778 52.037 -0.035 0.000 0.627 259 A CB -0.676 18.270 19.000 -0.089 0.000 0.818 259 A HN 0.226 nan 8.150 nan 0.000 0.445 260 V N -0.338 119.540 119.914 -0.060 0.000 2.407 260 V HA -0.209 3.833 4.120 -0.131 0.000 0.248 260 V C 2.666 178.764 176.094 0.005 0.000 1.055 260 V CA 2.322 64.599 62.300 -0.038 0.000 1.049 260 V CB -0.761 31.046 31.823 -0.026 0.000 0.662 260 V HN 0.579 nan 8.190 nan 0.000 0.455 261 R N 0.306 120.816 120.500 0.017 0.000 2.090 261 R HA -0.007 4.254 4.340 -0.131 0.000 0.228 261 R C 2.365 178.678 176.300 0.023 0.000 1.110 261 R CA 1.357 57.475 56.100 0.030 0.000 0.973 261 R CB -0.342 29.984 30.300 0.042 0.000 0.869 261 R HN 0.432 nan 8.270 nan 0.000 0.440 262 R N -0.389 120.121 120.500 0.018 0.000 2.115 262 R HA -0.061 4.200 4.340 -0.131 0.000 0.226 262 R C 2.017 178.332 176.300 0.025 0.000 1.100 262 R CA 1.132 57.243 56.100 0.019 0.000 0.980 262 R CB -0.476 29.837 30.300 0.022 0.000 0.875 262 R HN 0.140 nan 8.270 nan 0.000 0.445 263 L N 1.370 122.606 121.223 0.022 0.000 1.994 263 L HA -0.150 4.111 4.340 -0.131 0.000 0.208 263 L C 2.443 179.355 176.870 0.071 0.000 1.071 263 L CA 1.734 56.602 54.840 0.047 0.000 0.745 263 L CB -0.516 41.561 42.059 0.029 0.000 0.892 263 L HN -0.007 nan 8.230 nan 0.000 0.431 264 R N -1.116 119.423 120.500 0.064 0.000 2.112 264 R HA -0.217 4.044 4.340 -0.131 0.000 0.242 264 R C 2.070 178.404 176.300 0.057 0.000 1.137 264 R CA 2.465 58.609 56.100 0.074 0.000 0.944 264 R CB -0.677 29.657 30.300 0.058 0.000 0.857 264 R HN 0.461 nan 8.270 nan 0.000 0.435 265 T N 0.555 115.128 114.554 0.031 0.000 2.635 265 T HA -0.195 4.076 4.350 -0.131 0.000 0.267 265 T C 1.838 176.546 174.700 0.014 0.000 1.040 265 T CA 1.684 63.792 62.100 0.014 0.000 1.156 265 T CB -0.496 68.371 68.868 -0.002 0.000 0.863 265 T HN 0.536 nan 8.240 nan 0.000 0.430 266 A N 0.519 123.347 122.820 0.013 0.000 1.940 266 A HA -0.169 4.072 4.320 -0.131 0.000 0.219 266 A C 2.737 180.322 177.584 0.000 0.000 1.176 266 A CA 1.793 53.826 52.037 -0.006 0.000 0.631 266 A CB -1.385 17.607 19.000 -0.014 0.000 0.814 266 A HN 0.665 nan 8.150 nan 0.000 0.446 267 C N -1.130 118.200 119.300 0.051 0.000 2.432 267 C HA -0.084 4.297 4.460 -0.131 0.000 0.277 267 C C 2.657 177.675 174.990 0.047 0.000 1.249 267 C CA 1.161 60.239 59.018 0.099 0.000 1.725 267 C CB -1.201 26.657 27.740 0.196 0.000 2.028 267 C HN 0.785 nan 8.230 nan 0.000 0.477 268 E N 0.687 120.915 120.200 0.048 0.000 2.085 268 E HA -0.270 4.002 4.350 -0.131 0.000 0.194 268 E C 2.411 179.007 176.600 -0.007 0.000 0.994 268 E CA 1.220 57.641 56.400 0.036 0.000 0.801 268 E CB -0.182 29.548 29.700 0.050 0.000 0.743 268 E HN 0.573 nan 8.360 nan 0.000 0.453 269 R N -0.018 120.472 120.500 -0.015 0.000 2.073 269 R HA -0.082 4.179 4.340 -0.131 0.000 0.229 269 R C 2.252 178.517 176.300 -0.057 0.000 1.120 269 R CA 1.206 57.285 56.100 -0.035 0.000 0.967 269 R CB -0.284 29.997 30.300 -0.033 0.000 0.862 269 R HN 0.178 nan 8.270 nan 0.000 0.436 270 A N 1.937 124.722 122.820 -0.060 0.000 1.851 270 A HA -0.265 3.976 4.320 -0.131 0.000 0.216 270 A C 2.104 179.600 177.584 -0.147 0.000 1.195 270 A CA 1.912 53.902 52.037 -0.080 0.000 0.622 270 A CB -0.763 18.209 19.000 -0.045 0.000 0.831 270 A HN 0.472 nan 8.150 nan 0.000 0.444 271 K N -0.507 119.765 120.400 -0.213 0.000 2.077 271 K HA -0.273 3.968 4.320 -0.131 0.000 0.213 271 K C 2.249 178.705 176.600 -0.239 0.000 1.051 271 K CA 2.065 58.102 56.287 -0.416 0.000 0.929 271 K CB -0.258 32.044 32.500 -0.331 0.000 0.715 271 K HN 0.428 nan 8.250 nan 0.000 0.451 272 R N -0.306 120.122 120.500 -0.120 0.000 2.096 272 R HA -0.079 4.182 4.340 -0.131 0.000 0.235 272 R C 2.314 178.573 176.300 -0.069 0.000 1.127 272 R CA 2.050 58.106 56.100 -0.072 0.000 0.968 272 R CB -0.287 29.979 30.300 -0.056 0.000 0.861 272 R HN 0.321 nan 8.270 nan 0.000 0.440 273 T N 1.104 115.611 114.554 -0.078 0.000 2.867 273 T HA -0.044 4.227 4.350 -0.131 0.000 0.268 273 T C 1.565 176.231 174.700 -0.057 0.000 1.057 273 T CA 0.840 62.904 62.100 -0.060 0.000 1.136 273 T CB -0.013 68.820 68.868 -0.059 0.000 0.874 273 T HN 0.167 nan 8.240 nan 0.000 0.466 274 L N 0.962 122.131 121.223 -0.089 0.000 2.551 274 L HA 0.041 4.302 4.340 -0.131 0.000 0.228 274 L C 2.384 179.249 176.870 -0.009 0.000 1.153 274 L CA 0.427 55.234 54.840 -0.056 0.000 0.851 274 L CB -0.427 41.566 42.059 -0.110 0.000 0.959 274 L HN 0.194 nan 8.230 nan 0.000 0.451 275 S N -0.669 115.019 115.700 -0.019 0.000 2.489 275 S HA -0.056 4.335 4.470 -0.131 0.000 0.228 275 S C 1.742 176.341 174.600 -0.002 0.000 0.995 275 S CA 1.173 59.375 58.200 0.003 0.000 0.934 275 S CB 0.092 63.293 63.200 0.001 0.000 0.771 275 S HN 0.625 nan 8.310 nan 0.000 0.522 276 S N -1.022 114.673 115.700 -0.008 0.000 2.787 276 S HA 0.369 4.760 4.470 -0.131 0.000 0.255 276 S C 0.227 174.823 174.600 -0.007 0.000 1.051 276 S CA -0.547 57.648 58.200 -0.008 0.000 1.124 276 S CB 0.625 63.818 63.200 -0.011 0.000 1.104 276 S HN 0.096 nan 8.310 nan 0.000 0.623 277 S N 1.599 117.295 115.700 -0.007 0.000 2.568 277 S HA 0.541 4.933 4.470 -0.131 0.000 0.293 277 S C 0.666 175.270 174.600 0.006 0.000 1.089 277 S CA -0.261 57.937 58.200 -0.004 0.000 0.945 277 S CB 1.871 65.064 63.200 -0.012 0.000 1.077 277 S HN 0.455 nan 8.310 nan 0.000 0.485 278 T N -1.227 113.333 114.554 0.011 0.000 3.107 278 T HA 0.255 4.526 4.350 -0.131 0.000 0.249 278 T C 0.300 175.016 174.700 0.027 0.000 1.096 278 T CA 0.190 62.304 62.100 0.023 0.000 1.012 278 T CB -0.028 68.852 68.868 0.020 0.000 0.977 278 T HN 0.532 nan 8.240 nan 0.000 0.527 279 Q N -0.368 119.442 119.800 0.016 0.000 2.462 279 Q HA 0.682 4.944 4.340 -0.131 0.000 0.285 279 Q C -2.197 173.804 176.000 0.002 0.000 1.035 279 Q CA -1.008 54.806 55.803 0.019 0.000 0.799 279 Q CB 2.305 31.055 28.738 0.020 0.000 1.452 279 Q HN 0.364 nan 8.270 nan 0.000 0.404 280 A N 1.158 123.980 122.820 0.004 0.000 2.486 280 A HA 0.722 4.963 4.320 -0.131 0.000 0.300 280 A C -1.236 176.330 177.584 -0.030 0.000 1.048 280 A CA -0.524 51.500 52.037 -0.021 0.000 0.696 280 A CB 2.235 21.215 19.000 -0.034 0.000 1.278 280 A HN 0.516 nan 8.150 nan 0.000 0.405 281 S N 1.298 116.959 115.700 -0.065 0.000 2.537 281 S HA 0.545 4.936 4.470 -0.131 0.000 0.275 281 S C -0.626 173.885 174.600 -0.147 0.000 1.272 281 S CA -0.344 57.791 58.200 -0.108 0.000 1.050 281 S CB 0.616 63.739 63.200 -0.128 0.000 0.961 281 S HN 0.570 nan 8.310 nan 0.000 0.496 282 L N 4.127 125.226 121.223 -0.207 0.000 2.345 282 L HA 0.506 4.767 4.340 -0.131 0.000 0.274 282 L C -0.843 175.856 176.870 -0.285 0.000 0.999 282 L CA -0.071 54.615 54.840 -0.257 0.000 0.849 282 L CB 1.099 42.910 42.059 -0.412 0.000 1.220 282 L HN 0.740 nan 8.230 nan 0.000 0.422 283 E N 6.259 126.304 120.200 -0.259 0.000 2.279 283 E HA 0.464 4.735 4.350 -0.131 0.000 0.252 283 E C -0.954 175.607 176.600 -0.064 0.000 0.894 283 E CA -0.309 55.884 56.400 -0.344 0.000 0.785 283 E CB 2.315 31.527 29.700 -0.814 0.000 1.237 283 E HN 0.479 nan 8.360 nan 0.000 0.418 284 I N 2.479 123.155 120.570 0.177 0.000 2.389 284 I HA 0.261 4.352 4.170 -0.131 0.000 0.288 284 I C -0.333 175.971 176.117 0.311 0.000 0.999 284 I CA -0.995 60.428 61.300 0.206 0.000 1.129 284 I CB 1.498 39.611 38.000 0.188 0.000 1.288 284 I HN 0.286 nan 8.210 nan 0.000 0.444 285 D N 4.236 124.780 120.400 0.241 0.000 2.345 285 D HA 0.023 4.584 4.640 -0.131 0.000 0.247 285 D C 0.617 176.990 176.300 0.122 0.000 1.108 285 D CA 0.319 54.432 54.000 0.189 0.000 0.894 285 D CB 1.407 42.294 40.800 0.145 0.000 1.203 285 D HN 0.607 nan 8.370 nan 0.000 0.430 286 S N 1.321 117.075 115.700 0.090 0.000 3.356 286 S HA -0.216 4.175 4.470 -0.131 0.000 0.376 286 S C 0.884 175.526 174.600 0.071 0.000 0.924 286 S CA -0.125 58.110 58.200 0.060 0.000 1.316 286 S CB -0.874 62.344 63.200 0.030 0.000 0.922 286 S HN 0.463 nan 8.310 nan 0.000 0.553 287 L N 2.851 124.135 121.223 0.101 0.000 2.044 287 L HA 0.495 4.756 4.340 -0.131 0.000 0.205 287 L C 0.445 177.353 176.870 0.063 0.000 1.075 287 L CA 1.986 56.859 54.840 0.055 0.000 0.747 287 L CB -0.028 42.036 42.059 0.008 0.000 0.903 287 L HN 0.736 nan 8.230 nan 0.000 0.435 288 F N 0.034 119.902 119.950 -0.137 0.000 2.653 288 F HA 0.295 4.743 4.527 -0.131 0.000 0.327 288 F C -0.044 175.736 175.800 -0.033 0.000 1.195 288 F CA -0.866 57.047 58.000 -0.147 0.000 0.993 288 F CB 0.756 39.547 39.000 -0.348 0.000 1.259 288 F HN 0.192 nan 8.300 nan 0.000 0.478 289 E N 3.936 123.801 120.200 -0.559 0.000 2.269 289 E HA -0.237 4.035 4.350 -0.131 0.000 0.223 289 E C 0.950 177.438 176.600 -0.187 0.000 1.244 289 E CA 0.893 57.027 56.400 -0.444 0.000 0.713 289 E CB -1.276 28.048 29.700 -0.627 0.000 1.178 289 E HN 1.277 nan 8.360 nan 0.000 0.370 290 G N 0.041 108.779 108.800 -0.105 0.000 2.203 290 G HA2 -0.324 3.557 3.960 -0.131 0.000 0.263 290 G HA3 -0.324 3.557 3.960 -0.131 0.000 0.263 290 G C 0.250 175.138 174.900 -0.020 0.000 1.012 290 G CA 0.545 45.617 45.100 -0.047 0.000 0.749 290 G HN 0.474 nan 8.290 nan 0.000 0.512 291 I N 1.155 121.734 120.570 0.015 0.000 2.312 291 I HA 0.258 4.350 4.170 -0.131 0.000 0.290 291 I C -0.132 176.051 176.117 0.109 0.000 1.008 291 I CA -1.023 60.295 61.300 0.031 0.000 1.226 291 I CB 0.944 38.956 38.000 0.020 0.000 1.371 291 I HN -0.099 nan 8.210 nan 0.000 0.468 292 D N 5.209 125.640 120.400 0.052 0.000 2.382 292 D HA 0.107 4.668 4.640 -0.131 0.000 0.240 292 D C -0.732 175.752 176.300 0.307 0.000 1.146 292 D CA 0.538 54.588 54.000 0.084 0.000 0.897 292 D CB 0.879 41.542 40.800 -0.228 0.000 1.197 292 D HN 0.226 nan 8.370 nan 0.000 0.432 293 F N 2.634 122.727 119.950 0.238 0.000 2.676 293 F HA 0.224 4.672 4.527 -0.132 0.000 0.371 293 F C -1.666 174.379 175.800 0.407 0.000 1.141 293 F CA -0.829 57.369 58.000 0.329 0.000 1.133 293 F CB 0.280 39.500 39.000 0.367 0.000 1.376 293 F HN 0.081 nan 8.300 nan 0.000 0.491 294 Y N 3.540 123.739 120.300 -0.167 0.000 2.334 294 Y HA 0.625 5.096 4.550 -0.131 0.000 0.336 294 Y C 0.555 176.252 175.900 -0.339 0.000 0.960 294 Y CA -0.885 57.090 58.100 -0.209 0.000 1.164 294 Y CB 1.565 39.980 38.460 -0.074 0.000 1.155 294 Y HN 0.579 nan 8.280 nan 0.000 0.478 295 T N 1.095 115.479 114.554 -0.283 0.000 2.637 295 T HA 0.753 5.024 4.350 -0.131 0.000 0.303 295 T C -1.115 173.489 174.700 -0.160 0.000 1.288 295 T CA -0.221 61.721 62.100 -0.264 0.000 1.040 295 T CB 0.951 69.522 68.868 -0.495 0.000 1.644 295 T HN 0.587 nan 8.240 nan 0.000 0.480 296 S N 0.030 115.719 115.700 -0.018 0.000 2.656 296 S HA 0.882 5.273 4.470 -0.131 0.000 0.273 296 S C -1.509 173.228 174.600 0.228 0.000 1.168 296 S CA -0.751 57.478 58.200 0.049 0.000 0.817 296 S CB 1.547 64.765 63.200 0.030 0.000 1.146 296 S HN 1.067 nan 8.310 nan 0.000 0.475 297 I N 0.974 121.659 120.570 0.192 0.000 2.842 297 I HA 0.559 4.650 4.170 -0.131 0.000 0.297 297 I C -0.756 175.429 176.117 0.113 0.000 1.380 297 I CA -0.206 61.222 61.300 0.212 0.000 1.018 297 I CB 2.334 40.535 38.000 0.335 0.000 1.311 297 I HN 1.106 nan 8.210 nan 0.000 0.439 298 T N 2.451 117.060 114.554 0.092 0.000 2.934 298 T HA 0.394 4.665 4.350 -0.131 0.000 0.283 298 T C 1.018 175.783 174.700 0.108 0.000 1.005 298 T CA -0.505 61.640 62.100 0.076 0.000 1.041 298 T CB 1.780 70.683 68.868 0.058 0.000 1.042 298 T HN 0.801 nan 8.240 nan 0.000 0.505 299 R N 0.757 121.320 120.500 0.106 0.000 2.103 299 R HA -0.136 4.125 4.340 -0.131 0.000 0.242 299 R C 2.417 178.813 176.300 0.160 0.000 1.142 299 R CA 1.727 57.927 56.100 0.167 0.000 0.960 299 R CB -0.987 29.381 30.300 0.114 0.000 0.858 299 R HN 0.847 nan 8.270 nan 0.000 0.439 300 A N 0.538 123.409 122.820 0.084 0.000 1.969 300 A HA -0.159 4.082 4.320 -0.131 0.000 0.218 300 A C 2.126 179.721 177.584 0.019 0.000 1.169 300 A CA 1.405 53.468 52.037 0.043 0.000 0.635 300 A CB -0.397 18.617 19.000 0.025 0.000 0.810 300 A HN 0.270 nan 8.150 nan 0.000 0.445 301 R N -0.893 119.623 120.500 0.027 0.000 2.062 301 R HA -0.060 4.202 4.340 -0.131 0.000 0.229 301 R C 1.759 178.026 176.300 -0.055 0.000 1.128 301 R CA 1.736 57.815 56.100 -0.035 0.000 0.960 301 R CB -0.959 29.308 30.300 -0.054 0.000 0.855 301 R HN 0.484 nan 8.270 nan 0.000 0.432 302 F N 1.629 121.510 119.950 -0.115 0.000 2.126 302 F HA -0.137 4.310 4.527 -0.133 0.000 0.299 302 F C 1.620 177.369 175.800 -0.086 0.000 1.096 302 F CA 1.966 59.906 58.000 -0.100 0.000 1.255 302 F CB -0.365 38.628 39.000 -0.010 0.000 0.997 302 F HN 0.145 nan 8.300 nan 0.000 0.479 303 E N 0.162 120.219 120.200 -0.238 0.000 2.058 303 E HA -0.247 4.024 4.350 -0.131 0.000 0.194 303 E C 2.152 178.566 176.600 -0.309 0.000 0.997 303 E CA 1.787 58.036 56.400 -0.251 0.000 0.801 303 E CB -0.310 29.378 29.700 -0.020 0.000 0.746 303 E HN 0.599 nan 8.360 nan 0.000 0.450 304 E N 0.606 120.684 120.200 -0.203 0.000 2.058 304 E HA -0.191 4.080 4.350 -0.131 0.000 0.194 304 E C 2.238 178.690 176.600 -0.248 0.000 0.997 304 E CA 0.855 57.146 56.400 -0.181 0.000 0.801 304 E CB -0.163 29.469 29.700 -0.114 0.000 0.746 304 E HN 0.263 nan 8.360 nan 0.000 0.450 305 L N 0.040 121.093 121.223 -0.282 0.000 2.191 305 L HA -0.172 4.089 4.340 -0.131 0.000 0.212 305 L C 1.900 178.538 176.870 -0.387 0.000 1.103 305 L CA 0.540 55.218 54.840 -0.270 0.000 0.769 305 L CB -0.068 41.855 42.059 -0.227 0.000 0.908 305 L HN 0.255 nan 8.230 nan 0.000 0.438 306 C N -1.348 117.540 119.300 -0.688 0.000 3.000 306 C HA 0.102 4.483 4.460 -0.131 0.000 0.286 306 C C 2.656 177.014 174.990 -1.053 0.000 1.343 306 C CA 0.098 58.477 59.018 -1.065 0.000 1.742 306 C CB -0.823 25.717 27.740 -2.001 0.000 2.200 306 C HN 0.595 nan 8.230 nan 0.000 0.621 307 S N 2.515 117.872 115.700 -0.571 0.000 2.368 307 S HA -0.210 4.181 4.470 -0.131 0.000 0.225 307 S C 1.585 176.061 174.600 -0.206 0.000 1.030 307 S CA 2.096 60.103 58.200 -0.321 0.000 0.999 307 S CB -0.435 62.660 63.200 -0.174 0.000 0.844 307 S HN 0.755 nan 8.310 nan 0.000 0.459 308 D N 2.380 122.667 120.400 -0.189 0.000 2.144 308 D HA -0.109 4.452 4.640 -0.131 0.000 0.200 308 D C 2.080 178.331 176.300 -0.081 0.000 0.978 308 D CA 0.933 54.872 54.000 -0.102 0.000 0.833 308 D CB -0.714 40.038 40.800 -0.079 0.000 0.961 308 D HN 0.499 nan 8.370 nan 0.000 0.470 309 L N -0.766 120.373 121.223 -0.141 0.000 2.056 309 L HA -0.117 4.145 4.340 -0.131 0.000 0.207 309 L C 2.703 179.620 176.870 0.080 0.000 1.078 309 L CA 0.827 55.658 54.840 -0.015 0.000 0.749 309 L CB -0.523 41.579 42.059 0.073 0.000 0.901 309 L HN -0.114 nan 8.230 nan 0.000 0.433 310 F N 0.562 120.428 119.950 -0.140 0.000 2.069 310 F HA -0.178 4.271 4.527 -0.130 0.000 0.298 310 F C 2.792 178.534 175.800 -0.096 0.000 1.113 310 F CA 1.141 59.039 58.000 -0.170 0.000 1.214 310 F CB -1.073 37.772 39.000 -0.258 0.000 0.978 310 F HN -0.049 nan 8.300 nan 0.000 0.474 311 R N 0.347 120.913 120.500 0.109 0.000 2.103 311 R HA -0.176 4.085 4.340 -0.131 0.000 0.242 311 R C 2.410 178.733 176.300 0.038 0.000 1.142 311 R CA 1.779 57.912 56.100 0.054 0.000 0.960 311 R CB -0.665 29.652 30.300 0.027 0.000 0.858 311 R HN 0.404 nan 8.270 nan 0.000 0.439 312 S N 0.026 115.745 115.700 0.033 0.000 2.465 312 S HA -0.149 4.243 4.470 -0.131 0.000 0.241 312 S C 1.927 176.550 174.600 0.038 0.000 1.000 312 S CA 1.625 59.845 58.200 0.033 0.000 0.964 312 S CB -0.568 62.653 63.200 0.035 0.000 0.763 312 S HN 0.498 nan 8.310 nan 0.000 0.512 313 T N 0.194 114.737 114.554 -0.017 0.000 3.035 313 T HA 0.173 4.444 4.350 -0.131 0.000 0.268 313 T C 1.638 176.452 174.700 0.191 0.000 1.109 313 T CA 0.697 62.743 62.100 -0.091 0.000 1.119 313 T CB -0.630 68.033 68.868 -0.341 0.000 0.900 313 T HN 0.447 nan 8.240 nan 0.000 0.503 314 L N 0.013 121.271 121.223 0.057 0.000 2.395 314 L HA 0.126 4.387 4.340 -0.131 0.000 0.218 314 L C 3.076 179.853 176.870 -0.155 0.000 1.130 314 L CA 0.674 55.431 54.840 -0.138 0.000 0.826 314 L CB -0.398 41.507 42.059 -0.258 0.000 0.941 314 L HN 0.205 nan 8.230 nan 0.000 0.451 315 E N 0.749 120.944 120.200 -0.008 0.000 2.047 315 E HA -0.149 4.122 4.350 -0.131 0.000 0.191 315 E C -0.350 176.269 176.600 0.031 0.000 0.987 315 E CA 1.300 57.706 56.400 0.010 0.000 0.799 315 E CB -1.076 28.647 29.700 0.038 0.000 0.752 315 E HN 0.313 nan 8.360 nan 0.000 0.449 316 P HA -0.105 nan 4.420 nan 0.000 0.219 316 P C 1.655 178.971 177.300 0.028 0.000 1.146 316 P CA 0.854 63.986 63.100 0.052 0.000 0.808 316 P CB 0.031 31.761 31.700 0.050 0.000 0.779 317 V N 0.318 120.258 119.914 0.044 0.000 2.261 317 V HA -0.249 3.793 4.120 -0.131 0.000 0.246 317 V C 2.301 178.398 176.094 0.006 0.000 1.047 317 V CA 1.827 64.144 62.300 0.029 0.000 1.015 317 V CB -1.223 30.557 31.823 -0.073 0.000 0.642 317 V HN 0.182 nan 8.190 nan 0.000 0.446 318 E N 0.187 120.346 120.200 -0.068 0.000 2.097 318 E HA -0.326 3.945 4.350 -0.131 0.000 0.196 318 E C 2.209 178.850 176.600 0.069 0.000 1.000 318 E CA 1.734 58.177 56.400 0.071 0.000 0.804 318 E CB -0.181 29.568 29.700 0.082 0.000 0.740 318 E HN 0.493 nan 8.360 nan 0.000 0.454 319 K N 1.127 121.552 120.400 0.041 0.000 2.002 319 K HA -0.123 4.118 4.320 -0.131 0.000 0.209 319 K C 1.970 178.595 176.600 0.041 0.000 1.048 319 K CA 1.512 57.821 56.287 0.036 0.000 0.930 319 K CB -0.340 32.173 32.500 0.021 0.000 0.714 319 K HN 0.086 nan 8.250 nan 0.000 0.438 320 A N 0.697 123.543 122.820 0.043 0.000 1.933 320 A HA -0.087 4.154 4.320 -0.131 0.000 0.218 320 A C 2.219 179.851 177.584 0.079 0.000 1.175 320 A CA 1.469 53.537 52.037 0.051 0.000 0.628 320 A CB -0.668 18.360 19.000 0.047 0.000 0.814 320 A HN 0.350 nan 8.150 nan 0.000 0.444 321 L N -1.465 119.821 121.223 0.105 0.000 2.017 321 L HA -0.190 4.071 4.340 -0.131 0.000 0.208 321 L C 2.866 179.784 176.870 0.081 0.000 1.073 321 L CA 1.708 56.618 54.840 0.117 0.000 0.745 321 L CB -0.410 41.738 42.059 0.148 0.000 0.894 321 L HN 0.367 nan 8.230 nan 0.000 0.432 322 R N -0.049 120.492 120.500 0.068 0.000 2.083 322 R HA -0.182 4.079 4.340 -0.131 0.000 0.237 322 R C 1.943 178.269 176.300 0.043 0.000 1.137 322 R CA 1.927 58.057 56.100 0.050 0.000 0.951 322 R CB -0.164 30.162 30.300 0.044 0.000 0.851 322 R HN 0.329 nan 8.270 nan 0.000 0.434 323 D N -0.252 120.173 120.400 0.043 0.000 2.178 323 D HA -0.099 4.462 4.640 -0.131 0.000 0.202 323 D C 1.376 177.701 176.300 0.041 0.000 0.974 323 D CA 1.365 55.387 54.000 0.037 0.000 0.841 323 D CB -0.114 40.705 40.800 0.032 0.000 0.953 323 D HN 0.319 nan 8.370 nan 0.000 0.478 324 A N 0.386 123.236 122.820 0.051 0.000 2.206 324 A HA -0.036 4.205 4.320 -0.131 0.000 0.211 324 A C 0.563 178.177 177.584 0.049 0.000 1.158 324 A CA 0.131 52.201 52.037 0.054 0.000 0.761 324 A CB -0.394 18.646 19.000 0.067 0.000 0.801 324 A HN 0.196 nan 8.150 nan 0.000 0.473 325 K N -1.076 119.351 120.400 0.045 0.000 3.257 325 K HA -0.163 4.078 4.320 -0.131 0.000 0.270 325 K C -1.007 175.617 176.600 0.040 0.000 0.984 325 K CA 0.713 57.023 56.287 0.038 0.000 0.739 325 K CB -1.967 30.552 32.500 0.031 0.000 1.351 325 K HN 0.532 nan 8.250 nan 0.000 0.463 326 L N 0.181 121.434 121.223 0.050 0.000 2.409 326 L HA 0.453 4.714 4.340 -0.131 0.000 0.262 326 L C -0.051 176.851 176.870 0.052 0.000 0.992 326 L CA -1.309 53.562 54.840 0.051 0.000 0.817 326 L CB 1.890 43.990 42.059 0.069 0.000 1.350 326 L HN -0.008 nan 8.230 nan 0.000 0.411 327 D N 0.738 121.159 120.400 0.035 0.000 2.294 327 D HA 0.217 4.778 4.640 -0.131 0.000 0.250 327 D C 0.664 176.993 176.300 0.048 0.000 1.058 327 D CA -0.532 53.480 54.000 0.019 0.000 0.950 327 D CB 1.643 42.438 40.800 -0.009 0.000 1.158 327 D HN 0.389 nan 8.370 nan 0.000 0.453 328 K N 0.810 121.215 120.400 0.008 0.000 2.077 328 K HA -0.232 4.009 4.320 -0.131 0.000 0.213 328 K C 1.637 178.339 176.600 0.170 0.000 1.051 328 K CA 1.942 58.268 56.287 0.065 0.000 0.929 328 K CB -0.166 32.194 32.500 -0.234 0.000 0.715 328 K HN 0.425 nan 8.250 nan 0.000 0.451 329 A N 0.880 123.726 122.820 0.042 0.000 2.216 329 A HA -0.144 4.098 4.320 -0.131 0.000 0.214 329 A C 1.539 179.095 177.584 -0.048 0.000 1.160 329 A CA 1.011 53.053 52.037 0.008 0.000 0.725 329 A CB -0.193 18.794 19.000 -0.022 0.000 0.784 329 A HN 0.354 nan 8.150 nan 0.000 0.472 330 Q N -0.535 119.240 119.800 -0.041 0.000 2.319 330 Q HA 0.200 4.461 4.340 -0.131 0.000 0.202 330 Q C -0.413 175.463 176.000 -0.206 0.000 0.896 330 Q CA -0.204 55.519 55.803 -0.133 0.000 0.942 330 Q CB 0.474 29.183 28.738 -0.048 0.000 1.083 330 Q HN 0.441 nan 8.270 nan 0.000 0.510 331 I N 1.297 121.822 120.570 -0.075 0.000 2.379 331 I HA 0.016 4.107 4.170 -0.131 0.000 0.290 331 I C 0.759 176.776 176.117 -0.167 0.000 1.063 331 I CA 0.335 61.600 61.300 -0.059 0.000 1.351 331 I CB 0.611 38.630 38.000 0.032 0.000 1.410 331 I HN 0.177 nan 8.210 nan 0.000 0.505 332 H N 3.181 122.236 119.070 -0.025 0.000 2.436 332 H HA 0.133 4.622 4.556 -0.112 0.000 0.294 332 H C -0.197 175.083 175.328 -0.080 0.000 1.048 332 H CA 0.916 56.939 56.048 -0.042 0.000 1.353 332 H CB 0.381 30.122 29.762 -0.035 0.000 1.414 332 H HN 0.503 nan 8.280 nan 0.000 0.536 333 D N -0.020 120.384 120.400 0.007 0.000 2.934 333 D HA 0.256 4.817 4.640 -0.131 0.000 0.230 333 D C -0.963 175.239 176.300 -0.164 0.000 1.204 333 D CA -0.406 53.543 54.000 -0.085 0.000 0.873 333 D CB 2.809 43.570 40.800 -0.065 0.000 1.645 333 D HN 0.011 nan 8.370 nan 0.000 0.502 334 L N 1.757 122.838 121.223 -0.236 0.000 2.280 334 L HA 0.488 4.749 4.340 -0.131 0.000 0.287 334 L C -0.403 176.333 176.870 -0.224 0.000 1.023 334 L CA -0.901 53.779 54.840 -0.267 0.000 0.819 334 L CB 1.761 43.594 42.059 -0.377 0.000 1.212 334 L HN -0.010 nan 8.230 nan 0.000 0.420 335 V N 4.829 124.654 119.914 -0.149 0.000 2.417 335 V HA 0.402 4.443 4.120 -0.131 0.000 0.291 335 V C 0.170 176.265 176.094 0.003 0.000 1.024 335 V CA -0.528 61.677 62.300 -0.157 0.000 0.861 335 V CB 2.129 33.879 31.823 -0.122 0.000 0.985 335 V HN 0.533 nan 8.190 nan 0.000 0.436 336 L N 5.380 126.612 121.223 0.015 0.000 2.276 336 L HA 0.650 4.911 4.340 -0.131 0.000 0.286 336 L C -0.570 176.394 176.870 0.156 0.000 1.061 336 L CA -0.359 54.556 54.840 0.126 0.000 0.807 336 L CB 1.541 43.649 42.059 0.081 0.000 1.177 336 L HN 0.384 nan 8.230 nan 0.000 0.429 337 V N 1.477 121.502 119.914 0.185 0.000 2.925 337 V HA 0.885 4.926 4.120 -0.131 0.000 0.311 337 V C 0.124 176.303 176.094 0.143 0.000 1.104 337 V CA -0.504 61.881 62.300 0.141 0.000 0.954 337 V CB 1.830 33.718 31.823 0.109 0.000 1.022 337 V HN 0.987 nan 8.190 nan 0.000 0.427 338 G N 2.319 111.184 108.800 0.107 0.000 2.785 338 G HA2 0.193 4.074 3.960 -0.131 0.000 0.686 338 G HA3 0.193 4.074 3.960 -0.131 0.000 0.686 338 G C 0.687 175.644 174.900 0.096 0.000 1.155 338 G CA -0.053 45.108 45.100 0.102 0.000 0.760 338 G HN 1.492 nan 8.290 nan 0.000 0.624 339 G N 0.103 108.940 108.800 0.062 0.000 2.432 339 G HA2 0.044 3.925 3.960 -0.131 0.000 0.219 339 G HA3 0.044 3.925 3.960 -0.131 0.000 0.219 339 G C 1.999 176.949 174.900 0.084 0.000 1.135 339 G CA 1.944 47.064 45.100 0.034 0.000 0.767 339 G HN 1.396 nan 8.290 nan 0.000 0.550 340 S N 0.480 116.265 115.700 0.142 0.000 2.474 340 S HA -0.101 4.290 4.470 -0.131 0.000 0.235 340 S C 2.463 177.167 174.600 0.173 0.000 0.997 340 S CA 1.499 59.832 58.200 0.223 0.000 0.949 340 S CB -0.296 63.115 63.200 0.352 0.000 0.766 340 S HN 0.693 nan 8.310 nan 0.000 0.517 341 T N 0.166 114.819 114.554 0.164 0.000 3.160 341 T HA 0.100 4.371 4.350 -0.131 0.000 0.257 341 T C 1.314 176.050 174.700 0.060 0.000 1.147 341 T CA 0.205 62.391 62.100 0.144 0.000 1.064 341 T CB -0.270 68.728 68.868 0.217 0.000 0.949 341 T HN 0.305 nan 8.240 nan 0.000 0.526 342 R N 0.422 120.954 120.500 0.053 0.000 2.307 342 R HA 0.297 4.558 4.340 -0.131 0.000 0.199 342 R C 0.380 176.681 176.300 0.001 0.000 1.000 342 R CA 0.185 56.298 56.100 0.022 0.000 1.023 342 R CB -0.344 29.968 30.300 0.021 0.000 0.908 342 R HN 0.467 nan 8.270 nan 0.000 0.473 343 I N 2.520 123.082 120.570 -0.014 0.000 2.505 343 I HA 0.012 4.103 4.170 -0.131 0.000 0.287 343 I C -1.530 174.508 176.117 -0.131 0.000 1.104 343 I CA -1.713 59.545 61.300 -0.069 0.000 1.387 343 I CB 1.076 38.970 38.000 -0.178 0.000 1.404 343 I HN -0.196 nan 8.210 nan 0.000 0.528 344 P HA -0.200 nan 4.420 nan 0.000 0.215 344 P C 1.532 178.750 177.300 -0.137 0.000 1.153 344 P CA 1.050 64.100 63.100 -0.083 0.000 0.853 344 P CB 0.198 31.876 31.700 -0.036 0.000 0.788 345 K N -0.013 120.272 120.400 -0.192 0.000 2.113 345 K HA -0.122 4.119 4.320 -0.131 0.000 0.208 345 K C 1.769 178.187 176.600 -0.303 0.000 1.047 345 K CA 1.479 57.627 56.287 -0.231 0.000 0.928 345 K CB -1.287 31.063 32.500 -0.250 0.000 0.716 345 K HN -0.070 nan 8.250 nan 0.000 0.446 346 V N 0.916 120.564 119.914 -0.443 0.000 2.358 346 V HA -0.228 3.813 4.120 -0.131 0.000 0.246 346 V C 2.308 178.253 176.094 -0.249 0.000 1.047 346 V CA 1.857 63.943 62.300 -0.358 0.000 1.035 346 V CB -0.483 31.143 31.823 -0.328 0.000 0.658 346 V HN 0.407 nan 8.190 nan 0.000 0.452 347 Q N -0.000 119.679 119.800 -0.200 0.000 2.084 347 Q HA -0.261 4.000 4.340 -0.131 0.000 0.202 347 Q C 2.370 178.288 176.000 -0.137 0.000 0.978 347 Q CA 1.807 57.509 55.803 -0.168 0.000 0.844 347 Q CB -0.268 28.404 28.738 -0.110 0.000 0.898 347 Q HN 0.579 nan 8.270 nan 0.000 0.426 348 K N 1.044 121.377 120.400 -0.111 0.000 2.032 348 K HA -0.182 4.059 4.320 -0.131 0.000 0.209 348 K C 2.065 178.636 176.600 -0.049 0.000 1.048 348 K CA 1.091 57.337 56.287 -0.068 0.000 0.927 348 K CB -0.125 32.340 32.500 -0.059 0.000 0.712 348 K HN 0.116 nan 8.250 nan 0.000 0.441 349 L N 0.770 121.950 121.223 -0.071 0.000 1.989 349 L HA -0.236 4.025 4.340 -0.131 0.000 0.211 349 L C 2.558 179.436 176.870 0.014 0.000 1.071 349 L CA 0.880 55.706 54.840 -0.024 0.000 0.749 349 L CB -0.503 41.534 42.059 -0.036 0.000 0.890 349 L HN 0.262 nan 8.230 nan 0.000 0.431 350 L N -0.380 120.785 121.223 -0.096 0.000 2.017 350 L HA -0.264 3.997 4.340 -0.131 0.000 0.208 350 L C 2.588 179.551 176.870 0.155 0.000 1.073 350 L CA 1.823 56.631 54.840 -0.053 0.000 0.745 350 L CB -0.619 41.165 42.059 -0.458 0.000 0.894 350 L HN 0.306 nan 8.230 nan 0.000 0.432 351 Q N -0.992 118.831 119.800 0.039 0.000 2.050 351 Q HA -0.225 4.036 4.340 -0.131 0.000 0.202 351 Q C 1.774 177.839 176.000 0.108 0.000 0.980 351 Q CA 1.990 57.835 55.803 0.070 0.000 0.840 351 Q CB -0.044 28.692 28.738 -0.004 0.000 0.898 351 Q HN 0.537 nan 8.270 nan 0.000 0.424 352 D N 0.021 120.465 120.400 0.074 0.000 2.092 352 D HA -0.184 4.377 4.640 -0.131 0.000 0.193 352 D C 1.533 177.873 176.300 0.067 0.000 0.994 352 D CA 1.005 55.039 54.000 0.056 0.000 0.828 352 D CB -0.537 40.285 40.800 0.037 0.000 0.963 352 D HN 0.262 nan 8.370 nan 0.000 0.450 353 F N 0.387 120.325 119.950 -0.020 0.000 2.115 353 F HA -0.224 4.221 4.527 -0.136 0.000 0.300 353 F C 1.548 177.237 175.800 -0.185 0.000 1.092 353 F CA 1.292 59.229 58.000 -0.104 0.000 1.245 353 F CB -0.278 38.653 39.000 -0.116 0.000 0.995 353 F HN -0.129 nan 8.300 nan 0.000 0.481 354 F N 1.355 121.324 119.950 0.032 0.000 2.663 354 F HA 0.187 4.644 4.527 -0.118 0.000 0.299 354 F C 0.579 176.331 175.800 -0.080 0.000 1.143 354 F CA -0.155 57.817 58.000 -0.047 0.000 1.387 354 F CB -0.809 38.214 39.000 0.039 0.000 1.019 354 F HN -0.023 nan 8.300 nan 0.000 0.523 355 N N 0.692 119.398 118.700 0.010 0.000 2.735 355 N HA -0.213 4.448 4.740 -0.131 0.000 0.248 355 N C 1.192 176.712 175.510 0.016 0.000 1.083 355 N CA 1.075 54.116 53.050 -0.016 0.000 0.703 355 N CB -1.509 36.945 38.487 -0.055 0.000 1.005 355 N HN 0.627 nan 8.380 nan 0.000 0.550 356 G N -1.315 107.506 108.800 0.035 0.000 2.159 356 G HA2 -0.350 3.531 3.960 -0.131 0.000 0.227 356 G HA3 -0.350 3.531 3.960 -0.131 0.000 0.227 356 G C 0.154 175.062 174.900 0.014 0.000 0.986 356 G CA 0.324 45.435 45.100 0.017 0.000 0.651 356 G HN 0.616 nan 8.290 nan 0.000 0.523 357 R N 1.420 121.940 120.500 0.033 0.000 2.623 357 R HA 0.377 4.638 4.340 -0.131 0.000 0.271 357 R C 0.183 176.460 176.300 -0.039 0.000 1.043 357 R CA -0.118 55.980 56.100 -0.002 0.000 1.083 357 R CB 0.134 30.431 30.300 -0.004 0.000 0.974 357 R HN 0.212 nan 8.270 nan 0.000 0.436 358 D N 2.713 123.080 120.400 -0.056 0.000 2.449 358 D HA 0.064 4.625 4.640 -0.131 0.000 0.236 358 D C -0.263 175.969 176.300 -0.113 0.000 1.149 358 D CA 0.452 54.410 54.000 -0.071 0.000 0.878 358 D CB 0.470 41.230 40.800 -0.067 0.000 1.198 358 D HN 0.313 nan 8.370 nan 0.000 0.446 359 L N 2.363 123.520 121.223 -0.110 0.000 2.307 359 L HA 0.297 4.558 4.340 -0.131 0.000 0.284 359 L C 0.480 177.259 176.870 -0.152 0.000 1.023 359 L CA -0.838 53.916 54.840 -0.143 0.000 0.810 359 L CB 1.001 42.987 42.059 -0.123 0.000 1.231 359 L HN 0.082 nan 8.230 nan 0.000 0.423 360 N N 4.279 122.829 118.700 -0.250 0.000 2.415 360 N HA 0.073 4.734 4.740 -0.131 0.000 0.250 360 N C 0.237 175.613 175.510 -0.224 0.000 1.127 360 N CA 0.026 52.846 53.050 -0.383 0.000 0.945 360 N CB 0.905 38.850 38.487 -0.903 0.000 1.196 360 N HN 0.659 nan 8.380 nan 0.000 0.499 361 K N -0.925 119.471 120.400 -0.006 0.000 2.589 361 K HA 0.098 4.339 4.320 -0.131 0.000 0.198 361 K C 0.754 177.434 176.600 0.133 0.000 1.114 361 K CA -0.287 56.054 56.287 0.090 0.000 1.070 361 K CB 0.021 32.535 32.500 0.023 0.000 0.860 361 K HN 0.181 nan 8.250 nan 0.000 0.536 362 S N 0.661 116.476 115.700 0.192 0.000 2.453 362 S HA 0.067 4.458 4.470 -0.131 0.000 0.231 362 S C 0.923 175.562 174.600 0.065 0.000 1.005 362 S CA 0.064 58.337 58.200 0.122 0.000 0.949 362 S CB -0.539 62.735 63.200 0.124 0.000 0.774 362 S HN 0.321 nan 8.310 nan 0.000 0.510 363 I N 3.048 123.647 120.570 0.047 0.000 2.315 363 I HA 0.197 4.288 4.170 -0.131 0.000 0.291 363 I C -0.395 175.731 176.117 0.016 0.000 1.006 363 I CA -0.732 60.509 61.300 -0.099 0.000 1.265 363 I CB 0.517 38.225 38.000 -0.486 0.000 1.387 363 I HN -0.001 nan 8.210 nan 0.000 0.475 364 N N 8.960 127.676 118.700 0.026 0.000 2.160 364 N HA -0.104 4.557 4.740 -0.131 0.000 0.283 364 N C -1.675 173.861 175.510 0.044 0.000 1.363 364 N CA -0.491 52.579 53.050 0.034 0.000 0.848 364 N CB 0.402 38.904 38.487 0.025 0.000 1.127 364 N HN 0.345 nan 8.380 nan 0.000 0.493 365 P HA -0.116 nan 4.420 nan 0.000 0.220 365 P C 0.531 177.868 177.300 0.062 0.000 1.148 365 P CA 1.011 64.159 63.100 0.079 0.000 0.803 365 P CB 0.187 31.942 31.700 0.092 0.000 0.782 366 D N -0.760 119.662 120.400 0.037 0.000 2.363 366 D HA -0.113 4.448 4.640 -0.131 0.000 0.226 366 D C 1.050 177.368 176.300 0.030 0.000 1.020 366 D CA 0.757 54.771 54.000 0.022 0.000 0.892 366 D CB -0.594 40.189 40.800 -0.028 0.000 0.900 366 D HN 0.301 nan 8.370 nan 0.000 0.531 367 E N -0.244 119.981 120.200 0.041 0.000 2.514 367 E HA 0.303 4.574 4.350 -0.131 0.000 0.215 367 E C 1.825 178.474 176.600 0.081 0.000 0.946 367 E CA 0.247 56.682 56.400 0.058 0.000 1.038 367 E CB 0.462 30.201 29.700 0.065 0.000 1.069 367 E HN 0.224 nan 8.360 nan 0.000 0.503 368 A N 1.323 124.173 122.820 0.051 0.000 1.940 368 A HA -0.161 4.080 4.320 -0.131 0.000 0.219 368 A C 2.389 179.998 177.584 0.042 0.000 1.176 368 A CA 1.306 53.349 52.037 0.010 0.000 0.631 368 A CB -0.587 18.438 19.000 0.042 0.000 0.814 368 A HN 0.114 nan 8.150 nan 0.000 0.446 369 V N -0.487 119.454 119.914 0.045 0.000 2.323 369 V HA -0.166 3.875 4.120 -0.131 0.000 0.244 369 V C 3.039 179.154 176.094 0.036 0.000 1.041 369 V CA 1.754 64.068 62.300 0.024 0.000 1.025 369 V CB -1.139 30.685 31.823 0.002 0.000 0.656 369 V HN 0.611 nan 8.190 nan 0.000 0.451 370 A N -0.937 121.913 122.820 0.049 0.000 1.933 370 A HA -0.268 3.973 4.320 -0.131 0.000 0.218 370 A C 2.165 179.797 177.584 0.081 0.000 1.175 370 A CA 2.008 54.071 52.037 0.043 0.000 0.628 370 A CB -0.761 18.256 19.000 0.028 0.000 0.814 370 A HN 0.593 nan 8.150 nan 0.000 0.444 371 Y N 0.806 121.086 120.300 -0.033 0.000 2.097 371 Y HA -0.108 4.367 4.550 -0.123 0.000 0.282 371 Y C 2.564 178.447 175.900 -0.028 0.000 1.152 371 Y CA 1.430 59.510 58.100 -0.033 0.000 1.136 371 Y CB -0.949 37.469 38.460 -0.069 0.000 0.975 371 Y HN 0.234 nan 8.280 nan 0.000 0.498 372 G N -0.543 108.395 108.800 0.231 0.000 2.442 372 G HA2 -0.263 3.619 3.960 -0.131 0.000 0.219 372 G HA3 -0.263 3.619 3.960 -0.131 0.000 0.219 372 G C 1.849 176.775 174.900 0.043 0.000 1.141 372 G CA 1.095 46.259 45.100 0.107 0.000 0.763 372 G HN 0.608 nan 8.290 nan 0.000 0.554 373 A N 1.084 123.920 122.820 0.027 0.000 1.933 373 A HA 0.271 4.512 4.320 -0.131 0.000 0.218 373 A C 2.793 180.379 177.584 0.004 0.000 1.175 373 A CA 2.236 54.272 52.037 -0.002 0.000 0.628 373 A CB -0.689 18.307 19.000 -0.007 0.000 0.814 373 A HN 0.762 nan 8.150 nan 0.000 0.444 374 A N -0.653 122.180 122.820 0.022 0.000 1.930 374 A HA 0.070 4.311 4.320 -0.131 0.000 0.217 374 A C 2.200 179.799 177.584 0.025 0.000 1.175 374 A CA 1.597 53.650 52.037 0.026 0.000 0.627 374 A CB -0.800 18.203 19.000 0.005 0.000 0.815 374 A HN 0.363 nan 8.150 nan 0.000 0.443 375 V N -0.154 119.764 119.914 0.006 0.000 2.343 375 V HA -0.269 3.772 4.120 -0.131 0.000 0.247 375 V C 2.726 178.723 176.094 -0.162 0.000 1.051 375 V CA 2.337 64.556 62.300 -0.134 0.000 1.036 375 V CB -0.720 31.079 31.823 -0.040 0.000 0.654 375 V HN 0.696 nan 8.190 nan 0.000 0.451 376 Q N 0.354 120.110 119.800 -0.075 0.000 2.123 376 Q HA -0.055 4.206 4.340 -0.131 0.000 0.199 376 Q C 2.124 178.088 176.000 -0.060 0.000 0.966 376 Q CA 1.848 57.610 55.803 -0.068 0.000 0.845 376 Q CB -0.527 28.181 28.738 -0.051 0.000 0.907 376 Q HN 0.581 nan 8.270 nan 0.000 0.439 377 A N 0.501 123.298 122.820 -0.039 0.000 1.883 377 A HA -0.131 4.110 4.320 -0.131 0.000 0.217 377 A C 2.320 179.891 177.584 -0.021 0.000 1.186 377 A CA 2.080 54.106 52.037 -0.017 0.000 0.624 377 A CB -1.364 17.640 19.000 0.006 0.000 0.822 377 A HN 0.528 nan 8.150 nan 0.000 0.444 378 A N -0.052 122.747 122.820 -0.036 0.000 1.883 378 A HA -0.142 4.099 4.320 -0.131 0.000 0.217 378 A C 2.151 179.684 177.584 -0.086 0.000 1.186 378 A CA 1.647 53.660 52.037 -0.040 0.000 0.624 378 A CB -0.704 18.250 19.000 -0.076 0.000 0.822 378 A HN 0.523 nan 8.150 nan 0.000 0.444 379 I N -0.364 120.121 120.570 -0.142 0.000 2.118 379 I HA -0.313 3.778 4.170 -0.131 0.000 0.241 379 I C 2.495 178.582 176.117 -0.051 0.000 1.070 379 I CA 1.526 62.765 61.300 -0.102 0.000 1.327 379 I CB -0.462 37.478 38.000 -0.099 0.000 1.034 379 I HN 0.322 nan 8.210 nan 0.000 0.405 380 L N -0.346 120.853 121.223 -0.040 0.000 2.042 380 L HA -0.198 4.063 4.340 -0.131 0.000 0.210 380 L C 1.766 178.628 176.870 -0.013 0.000 1.076 380 L CA 0.711 55.538 54.840 -0.021 0.000 0.749 380 L CB -0.443 41.605 42.059 -0.017 0.000 0.893 380 L HN 0.275 nan 8.230 nan 0.000 0.432 381 M N 0.000 119.594 119.600 -0.009 0.000 2.572 381 M HA 0.000 4.401 4.480 -0.131 0.000 0.227 381 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 381 M CB 0.000 32.606 32.600 0.011 0.000 1.302 381 M HN 0.000 nan 8.290 nan 0.000 0.411