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 2qwo_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLCII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILSGD KSENVQD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 4.027 3.960 0.112 0.000 0.244 4 G C 0.000 174.896 174.900 -0.007 0.000 0.946 4 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 5 P HA 0.573 nan 4.420 nan 0.000 0.272 5 P C 0.210 177.516 177.300 0.010 0.000 1.230 5 P CA -0.185 62.915 63.100 0.000 0.000 0.788 5 P CB 1.238 32.932 31.700 -0.009 0.000 0.949 6 A N 1.343 124.172 122.820 0.016 0.000 2.322 6 A HA 0.537 4.925 4.320 0.112 0.000 0.269 6 A C 0.277 177.871 177.584 0.016 0.000 1.094 6 A CA -0.471 51.573 52.037 0.013 0.000 0.807 6 A CB 0.349 19.354 19.000 0.008 0.000 1.047 6 A HN 0.501 nan 8.150 nan 0.000 0.487 7 V N -0.726 119.193 119.914 0.009 0.000 2.919 7 V HA 0.935 5.122 4.120 0.112 0.000 0.316 7 V C 0.294 176.385 176.094 -0.005 0.000 1.077 7 V CA -0.190 62.112 62.300 0.004 0.000 0.977 7 V CB 1.515 33.341 31.823 0.005 0.000 1.039 7 V HN 1.318 nan 8.190 nan 0.000 0.441 8 G N 2.285 111.078 108.800 -0.013 0.000 2.368 8 G HA2 0.704 4.732 3.960 0.112 0.000 0.320 8 G HA3 0.704 4.732 3.960 0.112 0.000 0.320 8 G C -0.918 173.974 174.900 -0.014 0.000 1.158 8 G CA -0.691 44.399 45.100 -0.016 0.000 0.912 8 G HN 0.800 nan 8.290 nan 0.000 0.456 9 I N 1.982 122.545 120.570 -0.012 0.000 2.418 9 I HA 0.192 4.429 4.170 0.112 0.000 0.287 9 I C -0.999 175.111 176.117 -0.011 0.000 1.008 9 I CA -0.850 60.445 61.300 -0.008 0.000 1.104 9 I CB 2.289 40.285 38.000 -0.006 0.000 1.264 9 I HN 0.346 nan 8.210 nan 0.000 0.438 10 D N 7.244 127.642 120.400 -0.003 0.000 2.380 10 D HA 0.168 4.876 4.640 0.112 0.000 0.230 10 D C -0.805 175.498 176.300 0.005 0.000 1.154 10 D CA -0.368 53.629 54.000 -0.005 0.000 0.859 10 D CB 1.163 41.969 40.800 0.011 0.000 1.045 10 D HN 0.256 nan 8.370 nan 0.000 0.495 11 L N 5.048 126.265 121.223 -0.011 0.000 2.328 11 L HA 0.557 4.964 4.340 0.112 0.000 0.280 11 L C 0.315 177.188 176.870 0.005 0.000 1.111 11 L CA -0.243 54.599 54.840 0.003 0.000 0.909 11 L CB 0.539 42.599 42.059 0.001 0.000 1.277 11 L HN 0.381 nan 8.230 nan 0.000 0.433 12 G N 1.943 110.766 108.800 0.038 0.000 2.477 12 G HA2 0.351 4.378 3.960 0.112 0.000 0.304 12 G HA3 0.351 4.378 3.960 0.112 0.000 0.304 12 G C 0.574 175.519 174.900 0.074 0.000 1.175 12 G CA 0.024 45.156 45.100 0.054 0.000 0.907 12 G HN 0.543 nan 8.290 nan 0.000 0.509 13 T N -0.079 114.527 114.554 0.087 0.000 2.720 13 T HA -0.179 4.238 4.350 0.112 0.000 0.268 13 T C 2.594 177.376 174.700 0.137 0.000 1.037 13 T CA 2.509 64.678 62.100 0.115 0.000 1.144 13 T CB -0.221 68.725 68.868 0.130 0.000 0.864 13 T HN 0.748 nan 8.240 nan 0.000 0.444 14 T N -2.400 112.257 114.554 0.172 0.000 3.026 14 T HA 0.260 4.678 4.350 0.112 0.000 0.245 14 T C 0.123 174.858 174.700 0.058 0.000 1.004 14 T CA -0.280 61.933 62.100 0.187 0.000 1.069 14 T CB 0.042 69.072 68.868 0.269 0.000 1.005 14 T HN 0.264 nan 8.240 nan 0.000 0.472 15 Y N 0.832 121.196 120.300 0.107 0.000 2.545 15 Y HA 0.724 5.341 4.550 0.112 0.000 0.348 15 Y C -0.114 175.817 175.900 0.051 0.000 1.002 15 Y CA -0.973 57.174 58.100 0.077 0.000 1.039 15 Y CB 2.676 41.169 38.460 0.054 0.000 1.271 15 Y HN 0.070 nan 8.280 nan 0.000 0.467 16 S N 0.620 116.437 115.700 0.195 0.000 2.638 16 S HA 0.744 5.281 4.470 0.112 0.000 0.302 16 S C -1.519 173.143 174.600 0.103 0.000 1.096 16 S CA -0.661 57.606 58.200 0.112 0.000 0.953 16 S CB 1.987 65.222 63.200 0.058 0.000 1.107 16 S HN 0.723 nan 8.310 nan 0.000 0.503 17 C N 1.746 121.082 119.300 0.059 0.000 2.985 17 C HA 0.792 5.319 4.460 0.112 0.000 0.332 17 C C -1.185 173.813 174.990 0.014 0.000 1.164 17 C CA -0.300 58.741 59.018 0.039 0.000 1.347 17 C CB 0.640 28.404 27.740 0.041 0.000 1.764 17 C HN 0.743 nan 8.230 nan 0.000 0.489 18 V N 5.336 125.246 119.914 -0.006 0.000 2.588 18 V HA 0.951 5.139 4.120 0.112 0.000 0.304 18 V C 0.180 176.243 176.094 -0.051 0.000 1.042 18 V CA 0.813 63.100 62.300 -0.021 0.000 0.877 18 V CB 1.681 33.493 31.823 -0.018 0.000 0.996 18 V HN 1.303 nan 8.190 nan 0.000 0.425 19 G N 3.610 112.379 108.800 -0.053 0.000 2.569 19 G HA2 0.716 4.743 3.960 0.112 0.000 0.300 19 G HA3 0.716 4.743 3.960 0.112 0.000 0.300 19 G C -1.667 173.191 174.900 -0.070 0.000 1.269 19 G CA -0.619 44.426 45.100 -0.090 0.000 0.959 19 G HN 1.158 nan 8.290 nan 0.000 0.478 20 V N 0.698 120.563 119.914 -0.083 0.000 2.808 20 V HA 0.673 4.860 4.120 0.112 0.000 0.308 20 V C -1.667 174.417 176.094 -0.017 0.000 1.099 20 V CA -1.041 61.245 62.300 -0.022 0.000 0.920 20 V CB 1.700 33.533 31.823 0.015 0.000 1.014 20 V HN 0.711 nan 8.190 nan 0.000 0.425 21 F N 6.309 126.184 119.950 -0.124 0.000 2.404 21 F HA 0.686 5.280 4.527 0.112 0.000 0.358 21 F C -0.069 175.663 175.800 -0.113 0.000 1.120 21 F CA 0.403 58.325 58.000 -0.130 0.000 1.144 21 F CB 0.730 39.657 39.000 -0.121 0.000 1.133 21 F HN 0.652 nan 8.300 nan 0.000 0.495 22 Q N 4.289 123.700 119.800 -0.649 0.000 2.340 22 Q HA 0.247 4.654 4.340 0.112 0.000 0.276 22 Q C -0.743 174.877 176.000 -0.633 0.000 1.048 22 Q CA -0.850 54.586 55.803 -0.612 0.000 0.832 22 Q CB 1.343 29.835 28.738 -0.410 0.000 1.373 22 Q HN 0.868 nan 8.270 nan 0.000 0.409 23 H N 1.606 120.475 119.070 -0.335 0.000 2.741 23 H HA -0.247 4.376 4.556 0.112 0.000 0.305 23 H C 0.777 175.923 175.328 -0.304 0.000 1.169 23 H CA 1.082 56.986 56.048 -0.241 0.000 1.144 23 H CB -1.423 28.249 29.762 -0.150 0.000 1.397 23 H HN 1.080 nan 8.280 nan 0.000 0.409 24 G N -0.725 107.784 108.800 -0.485 0.000 2.159 24 G HA2 -0.333 3.694 3.960 0.112 0.000 0.256 24 G HA3 -0.333 3.694 3.960 0.112 0.000 0.256 24 G C 0.130 174.850 174.900 -0.300 0.000 0.977 24 G CA 0.605 45.507 45.100 -0.330 0.000 0.652 24 G HN 0.588 nan 8.290 nan 0.000 0.531 25 K N -0.708 119.383 120.400 -0.515 0.000 2.502 25 K HA 0.606 4.994 4.320 0.112 0.000 0.257 25 K C -0.450 175.997 176.600 -0.254 0.000 0.938 25 K CA -0.983 55.187 56.287 -0.195 0.000 0.819 25 K CB 2.995 35.447 32.500 -0.080 0.000 1.333 25 K HN 0.022 nan 8.250 nan 0.000 0.434 26 V N 2.128 121.959 119.914 -0.138 0.000 2.461 26 V HA 0.121 4.308 4.120 0.112 0.000 0.275 26 V C -0.125 175.830 176.094 -0.233 0.000 1.047 26 V CA -0.177 61.955 62.300 -0.280 0.000 0.955 26 V CB 1.000 32.309 31.823 -0.858 0.000 0.988 26 V HN 0.684 nan 8.190 nan 0.000 0.471 27 E N 5.397 125.484 120.200 -0.189 0.000 2.134 27 E HA 0.385 4.803 4.350 0.112 0.000 0.278 27 E C -0.822 175.645 176.600 -0.221 0.000 0.959 27 E CA -0.538 55.749 56.400 -0.189 0.000 0.783 27 E CB 0.933 30.498 29.700 -0.226 0.000 1.095 27 E HN 0.440 nan 8.360 nan 0.000 0.399 28 I N 6.074 126.547 120.570 -0.162 0.000 2.352 28 I HA 0.212 4.449 4.170 0.112 0.000 0.290 28 I C 0.226 176.226 176.117 -0.195 0.000 1.036 28 I CA -0.395 60.827 61.300 -0.130 0.000 1.336 28 I CB 0.394 38.372 38.000 -0.037 0.000 1.407 28 I HN 0.644 nan 8.210 nan 0.000 0.497 29 I N 5.531 125.972 120.570 -0.215 0.000 2.342 29 I HA 0.325 4.562 4.170 0.112 0.000 0.291 29 I C 0.727 176.754 176.117 -0.149 0.000 1.010 29 I CA -0.456 60.665 61.300 -0.298 0.000 1.308 29 I CB 1.392 39.203 38.000 -0.314 0.000 1.400 29 I HN 0.622 nan 8.210 nan 0.000 0.488 30 A N 5.751 128.495 122.820 -0.126 0.000 2.401 30 A HA 0.332 4.719 4.320 0.112 0.000 0.259 30 A C 0.146 177.719 177.584 -0.018 0.000 1.103 30 A CA -0.596 51.412 52.037 -0.048 0.000 0.789 30 A CB 0.096 19.080 19.000 -0.027 0.000 1.035 30 A HN 0.846 nan 8.150 nan 0.000 0.491 31 N N 0.959 119.657 118.700 -0.002 0.000 2.285 31 N HA 0.095 4.902 4.740 0.112 0.000 0.262 31 N C 0.242 175.762 175.510 0.015 0.000 1.299 31 N CA 0.153 53.209 53.050 0.010 0.000 0.930 31 N CB 0.150 38.644 38.487 0.010 0.000 1.157 31 N HN 0.594 nan 8.380 nan 0.000 0.532 32 D N -2.383 118.026 120.400 0.015 0.000 2.363 32 D HA -0.101 4.606 4.640 0.112 0.000 0.226 32 D C 0.527 176.834 176.300 0.011 0.000 1.020 32 D CA 0.801 54.810 54.000 0.016 0.000 0.892 32 D CB -0.167 40.641 40.800 0.014 0.000 0.900 32 D HN 0.448 nan 8.370 nan 0.000 0.531 33 Q N -0.343 119.462 119.800 0.009 0.000 2.319 33 Q HA 0.258 4.665 4.340 0.112 0.000 0.202 33 Q C 1.390 177.396 176.000 0.009 0.000 0.896 33 Q CA 0.629 56.436 55.803 0.007 0.000 0.942 33 Q CB 0.816 29.556 28.738 0.004 0.000 1.083 33 Q HN 0.504 nan 8.270 nan 0.000 0.510 34 G N 1.594 110.400 108.800 0.010 0.000 2.157 34 G HA2 -0.192 3.835 3.960 0.112 0.000 0.239 34 G HA3 -0.192 3.835 3.960 0.112 0.000 0.239 34 G C -0.063 174.840 174.900 0.005 0.000 0.982 34 G CA -0.234 44.871 45.100 0.008 0.000 0.650 34 G HN 0.254 nan 8.290 nan 0.000 0.527 35 N N 0.103 118.809 118.700 0.010 0.000 2.426 35 N HA 0.424 5.232 4.740 0.112 0.000 0.275 35 N C 1.135 176.651 175.510 0.009 0.000 1.019 35 N CA -0.482 52.577 53.050 0.014 0.000 0.941 35 N CB 1.172 39.682 38.487 0.038 0.000 1.123 35 N HN 0.275 nan 8.380 nan 0.000 0.486 36 R N -0.240 120.258 120.500 -0.003 0.000 2.307 36 R HA 0.016 4.423 4.340 0.112 0.000 0.199 36 R C 0.377 176.682 176.300 0.007 0.000 1.000 36 R CA 0.601 56.694 56.100 -0.012 0.000 1.023 36 R CB 0.128 30.415 30.300 -0.023 0.000 0.908 36 R HN 0.649 nan 8.270 nan 0.000 0.473 37 T N -2.947 111.627 114.554 0.033 0.000 2.906 37 T HA 0.447 4.865 4.350 0.112 0.000 0.295 37 T C -0.335 174.491 174.700 0.211 0.000 1.061 37 T CA -0.738 61.424 62.100 0.104 0.000 1.000 37 T CB 2.751 71.642 68.868 0.037 0.000 1.103 37 T HN -0.254 nan 8.240 nan 0.000 0.486 38 T N 3.688 118.394 114.554 0.253 0.000 2.841 38 T HA 0.557 4.975 4.350 0.112 0.000 0.285 38 T C -2.857 171.872 174.700 0.049 0.000 0.991 38 T CA -1.186 61.002 62.100 0.147 0.000 0.966 38 T CB 1.564 70.467 68.868 0.059 0.000 0.962 38 T HN 0.455 nan 8.240 nan 0.000 0.438 39 P HA 0.100 nan 4.420 nan 0.000 0.264 39 P C -0.177 177.085 177.300 -0.063 0.000 1.183 39 P CA -0.087 62.737 63.100 -0.460 0.000 0.763 39 P CB 0.283 31.652 31.700 -0.552 0.000 0.807 40 S N 2.299 118.020 115.700 0.034 0.000 3.811 40 S HA 0.165 4.702 4.470 0.112 0.000 0.205 40 S C -0.399 174.236 174.600 0.057 0.000 1.445 40 S CA 0.126 58.357 58.200 0.052 0.000 1.097 40 S CB -1.239 61.977 63.200 0.027 0.000 1.350 40 S HN 0.320 nan 8.310 nan 0.000 0.471 41 Y N 0.127 120.352 120.300 -0.124 0.000 2.409 41 Y HA 0.565 5.183 4.550 0.113 0.000 0.343 41 Y C -0.120 175.680 175.900 -0.167 0.000 0.973 41 Y CA -1.144 56.894 58.100 -0.103 0.000 1.064 41 Y CB 1.588 39.983 38.460 -0.109 0.000 1.207 41 Y HN 0.003 nan 8.280 nan 0.000 0.452 42 V N 2.953 122.792 119.914 -0.125 0.000 2.525 42 V HA 0.810 4.998 4.120 0.112 0.000 0.299 42 V C -0.583 175.283 176.094 -0.380 0.000 1.034 42 V CA -0.979 61.130 62.300 -0.319 0.000 0.863 42 V CB 1.455 33.022 31.823 -0.427 0.000 0.999 42 V HN 0.855 nan 8.190 nan 0.000 0.423 43 A N 4.774 127.329 122.820 -0.441 0.000 2.330 43 A HA 0.952 5.339 4.320 0.112 0.000 0.327 43 A C -1.175 176.056 177.584 -0.589 0.000 1.155 43 A CA -0.354 51.492 52.037 -0.318 0.000 0.803 43 A CB 0.808 19.748 19.000 -0.101 0.000 1.208 43 A HN 0.631 nan 8.150 nan 0.000 0.477 44 F N 1.167 121.051 119.950 -0.110 0.000 2.482 44 F HA 0.633 5.227 4.527 0.112 0.000 0.331 44 F C 0.971 176.811 175.800 0.066 0.000 1.115 44 F CA -0.061 57.851 58.000 -0.146 0.000 0.955 44 F CB 2.632 41.516 39.000 -0.194 0.000 1.136 44 F HN 0.724 nan 8.300 nan 0.000 0.452 45 T N -2.422 112.328 114.554 0.327 0.000 2.742 45 T HA 0.292 4.709 4.350 0.112 0.000 0.282 45 T C 0.527 175.401 174.700 0.291 0.000 1.025 45 T CA -0.734 61.518 62.100 0.253 0.000 1.020 45 T CB 1.488 70.444 68.868 0.146 0.000 1.317 45 T HN 0.381 nan 8.240 nan 0.000 0.538 46 D N 0.730 121.231 120.400 0.169 0.000 2.182 46 D HA -0.037 4.670 4.640 0.112 0.000 0.201 46 D C 1.899 178.252 176.300 0.088 0.000 0.986 46 D CA 2.255 56.321 54.000 0.110 0.000 0.847 46 D CB -0.131 40.711 40.800 0.071 0.000 0.942 46 D HN 0.832 nan 8.370 nan 0.000 0.467 47 T N -3.163 111.465 114.554 0.124 0.000 2.966 47 T HA 0.139 4.556 4.350 0.112 0.000 0.254 47 T C 0.605 175.398 174.700 0.156 0.000 0.961 47 T CA -0.429 61.727 62.100 0.095 0.000 0.915 47 T CB 0.962 69.869 68.868 0.064 0.000 1.186 47 T HN 0.259 nan 8.240 nan 0.000 0.505 48 E N 0.288 120.635 120.200 0.244 0.000 2.433 48 E HA 0.570 4.987 4.350 0.112 0.000 0.278 48 E C -1.416 175.303 176.600 0.199 0.000 0.976 48 E CA -1.291 55.247 56.400 0.230 0.000 0.793 48 E CB 1.969 31.723 29.700 0.090 0.000 1.311 48 E HN 0.041 nan 8.360 nan 0.000 0.460 49 R N 1.555 122.059 120.500 0.006 0.000 2.295 49 R HA 0.453 4.860 4.340 0.112 0.000 0.324 49 R C -1.017 175.126 176.300 -0.262 0.000 0.968 49 R CA -0.475 55.419 56.100 -0.345 0.000 0.837 49 R CB 0.735 30.793 30.300 -0.403 0.000 1.133 49 R HN 0.510 nan 8.270 nan 0.000 0.450 50 L N 5.965 126.999 121.223 -0.314 0.000 2.334 50 L HA 0.601 5.009 4.340 0.112 0.000 0.276 50 L C -0.417 176.310 176.870 -0.238 0.000 1.014 50 L CA -0.909 53.810 54.840 -0.203 0.000 0.815 50 L CB 1.949 43.929 42.059 -0.132 0.000 1.268 50 L HN 0.550 nan 8.230 nan 0.000 0.428 51 I N 1.263 121.736 120.570 -0.161 0.000 2.619 51 I HA 0.658 4.896 4.170 0.112 0.000 0.292 51 I C 0.614 176.681 176.117 -0.084 0.000 1.100 51 I CA -0.329 60.887 61.300 -0.140 0.000 1.043 51 I CB 1.896 39.810 38.000 -0.143 0.000 1.239 51 I HN 0.824 nan 8.210 nan 0.000 0.420 52 G N 4.673 113.438 108.800 -0.059 0.000 2.527 52 G HA2 -0.253 3.774 3.960 0.112 0.000 0.262 52 G HA3 -0.253 3.774 3.960 0.112 0.000 0.262 52 G C 0.475 175.321 174.900 -0.090 0.000 1.153 52 G CA 0.389 45.455 45.100 -0.058 0.000 0.954 52 G HN 0.564 nan 8.290 nan 0.000 0.552 53 D N 0.952 121.308 120.400 -0.073 0.000 2.097 53 D HA -0.004 4.703 4.640 0.112 0.000 0.195 53 D C 2.872 179.120 176.300 -0.086 0.000 0.989 53 D CA 2.238 56.189 54.000 -0.081 0.000 0.827 53 D CB -0.663 40.115 40.800 -0.037 0.000 0.966 53 D HN 0.780 nan 8.370 nan 0.000 0.456 54 A N 1.238 124.020 122.820 -0.063 0.000 1.940 54 A HA -0.098 4.289 4.320 0.112 0.000 0.219 54 A C 2.318 179.865 177.584 -0.062 0.000 1.176 54 A CA 2.241 54.245 52.037 -0.055 0.000 0.631 54 A CB -0.543 18.430 19.000 -0.045 0.000 0.814 54 A HN 0.262 nan 8.150 nan 0.000 0.446 55 A N -0.297 122.480 122.820 -0.072 0.000 1.855 55 A HA -0.127 4.260 4.320 0.112 0.000 0.215 55 A C 2.143 179.700 177.584 -0.046 0.000 1.191 55 A CA 1.868 53.878 52.037 -0.046 0.000 0.613 55 A CB -0.462 18.523 19.000 -0.025 0.000 0.829 55 A HN 0.519 nan 8.150 nan 0.000 0.442 56 K N -0.448 119.841 120.400 -0.185 0.000 2.097 56 K HA -0.174 4.213 4.320 0.112 0.000 0.206 56 K C 1.468 177.939 176.600 -0.215 0.000 1.049 56 K CA 1.522 57.560 56.287 -0.416 0.000 0.933 56 K CB -0.183 31.863 32.500 -0.755 0.000 0.717 56 K HN 0.392 nan 8.250 nan 0.000 0.442 57 N N 1.236 119.854 118.700 -0.137 0.000 2.309 57 N HA -0.155 4.652 4.740 0.112 0.000 0.182 57 N C 1.124 176.610 175.510 -0.041 0.000 1.018 57 N CA 1.155 54.157 53.050 -0.080 0.000 0.876 57 N CB 0.006 38.459 38.487 -0.056 0.000 0.972 57 N HN 0.444 nan 8.380 nan 0.000 0.434 58 Q N -0.481 119.304 119.800 -0.024 0.000 2.220 58 Q HA 0.254 4.661 4.340 0.112 0.000 0.205 58 Q C 1.328 177.349 176.000 0.035 0.000 0.865 58 Q CA -0.027 55.781 55.803 0.008 0.000 0.960 58 Q CB -0.214 28.533 28.738 0.014 0.000 1.097 58 Q HN -0.009 nan 8.270 nan 0.000 0.493 59 V N 0.642 120.577 119.914 0.034 0.000 2.324 59 V HA -0.318 3.870 4.120 0.112 0.000 0.250 59 V C 2.107 178.252 176.094 0.085 0.000 1.060 59 V CA 2.347 64.699 62.300 0.086 0.000 1.042 59 V CB -0.706 31.170 31.823 0.089 0.000 0.650 59 V HN 0.588 nan 8.190 nan 0.000 0.450 60 A N -0.875 121.976 122.820 0.051 0.000 1.933 60 A HA -0.174 4.213 4.320 0.112 0.000 0.218 60 A C 2.162 179.780 177.584 0.057 0.000 1.175 60 A CA 2.126 54.193 52.037 0.050 0.000 0.628 60 A CB -0.449 18.569 19.000 0.030 0.000 0.814 60 A HN 0.514 nan 8.150 nan 0.000 0.444 61 M N -1.303 118.330 119.600 0.054 0.000 2.447 61 M HA 0.075 4.622 4.480 0.112 0.000 0.264 61 M C 0.599 176.943 176.300 0.072 0.000 1.095 61 M CA 0.929 56.262 55.300 0.056 0.000 1.125 61 M CB -0.936 31.691 32.600 0.045 0.000 1.389 61 M HN 0.489 nan 8.290 nan 0.000 0.459 62 N N 0.283 119.036 118.700 0.090 0.000 2.664 62 N HA 0.182 4.989 4.740 0.112 0.000 0.287 62 N C -2.130 173.468 175.510 0.148 0.000 1.869 62 N CA -1.255 51.862 53.050 0.111 0.000 0.832 62 N CB 0.803 39.353 38.487 0.105 0.000 1.293 62 N HN -0.085 nan 8.380 nan 0.000 0.498 63 P HA -0.071 nan 4.420 nan 0.000 0.219 63 P C 1.036 178.488 177.300 0.254 0.000 1.150 63 P CA 1.227 64.451 63.100 0.207 0.000 0.814 63 P CB 0.041 31.847 31.700 0.177 0.000 0.787 64 T N -4.453 110.225 114.554 0.207 0.000 3.088 64 T HA 0.081 4.499 4.350 0.112 0.000 0.259 64 T C 1.252 176.093 174.700 0.236 0.000 1.122 64 T CA 0.514 62.747 62.100 0.221 0.000 1.095 64 T CB -0.716 68.247 68.868 0.158 0.000 0.930 64 T HN -0.032 nan 8.240 nan 0.000 0.508 65 N N 1.010 119.840 118.700 0.218 0.000 2.234 65 N HA 0.148 4.956 4.740 0.112 0.000 0.227 65 N C -0.687 174.972 175.510 0.249 0.000 1.151 65 N CA -0.002 53.185 53.050 0.229 0.000 0.865 65 N CB 1.168 39.790 38.487 0.225 0.000 1.066 65 N HN 0.341 nan 8.380 nan 0.000 0.515 66 T N 1.058 115.748 114.554 0.227 0.000 2.788 66 T HA 0.378 4.795 4.350 0.112 0.000 0.296 66 T C 0.181 174.961 174.700 0.134 0.000 1.009 66 T CA -0.368 61.846 62.100 0.191 0.000 0.949 66 T CB 2.026 71.045 68.868 0.251 0.000 0.946 66 T HN -0.265 nan 8.240 nan 0.000 0.453 67 V N 5.873 125.698 119.914 -0.149 0.000 2.439 67 V HA 0.744 4.932 4.120 0.112 0.000 0.282 67 V C -0.287 175.491 176.094 -0.526 0.000 1.039 67 V CA -0.656 61.230 62.300 -0.691 0.000 0.913 67 V CB 0.274 31.684 31.823 -0.689 0.000 0.983 67 V HN 0.864 nan 8.190 nan 0.000 0.460 68 F N 0.398 119.900 119.950 -0.747 0.000 2.754 68 F HA 0.740 5.336 4.527 0.115 0.000 0.320 68 F C 0.177 175.705 175.800 -0.454 0.000 1.156 68 F CA -1.264 56.297 58.000 -0.730 0.000 0.950 68 F CB 1.016 39.326 39.000 -1.149 0.000 1.388 68 F HN 0.391 nan 8.300 nan 0.000 0.485 69 D N -0.342 119.980 120.400 -0.129 0.000 3.012 69 D HA -0.208 4.499 4.640 0.112 0.000 0.222 69 D C 1.337 177.511 176.300 -0.210 0.000 1.167 69 D CA 1.024 54.982 54.000 -0.069 0.000 0.854 69 D CB -1.190 39.649 40.800 0.065 0.000 1.107 69 D HN 0.912 nan 8.370 nan 0.000 0.421 70 A N 0.184 122.853 122.820 -0.252 0.000 1.978 70 A HA -0.240 4.147 4.320 0.112 0.000 0.220 70 A C 2.044 179.614 177.584 -0.024 0.000 1.170 70 A CA 2.108 54.031 52.037 -0.189 0.000 0.636 70 A CB -0.304 18.593 19.000 -0.173 0.000 0.810 70 A HN 0.347 nan 8.150 nan 0.000 0.448 71 K N -0.346 120.081 120.400 0.045 0.000 2.280 71 K HA -0.104 4.283 4.320 0.112 0.000 0.202 71 K C 2.038 178.770 176.600 0.220 0.000 1.047 71 K CA 1.074 57.455 56.287 0.158 0.000 0.942 71 K CB -0.119 32.481 32.500 0.168 0.000 0.739 71 K HN 0.490 nan 8.250 nan 0.000 0.457 72 R N -0.082 120.542 120.500 0.207 0.000 2.189 72 R HA -0.009 4.399 4.340 0.112 0.000 0.218 72 R C 1.854 178.301 176.300 0.246 0.000 1.074 72 R CA 0.767 57.035 56.100 0.281 0.000 0.991 72 R CB 0.031 30.600 30.300 0.449 0.000 0.883 72 R HN 0.224 nan 8.270 nan 0.000 0.457 73 L N 0.172 121.497 121.223 0.171 0.000 2.513 73 L HA 0.199 4.606 4.340 0.112 0.000 0.222 73 L C 1.091 178.007 176.870 0.075 0.000 1.096 73 L CA -0.247 54.677 54.840 0.140 0.000 0.857 73 L CB 0.228 42.350 42.059 0.105 0.000 1.026 73 L HN 0.105 nan 8.230 nan 0.000 0.469 74 I N 0.872 121.471 120.570 0.048 0.000 2.648 74 I HA 0.092 4.329 4.170 0.112 0.000 0.284 74 I C 1.350 177.415 176.117 -0.087 0.000 1.153 74 I CA 0.894 62.198 61.300 0.006 0.000 1.426 74 I CB 0.716 38.741 38.000 0.041 0.000 1.381 74 I HN 0.358 nan 8.210 nan 0.000 0.571 75 G N 5.948 114.710 108.800 -0.064 0.000 2.166 75 G HA2 -0.282 3.746 3.960 0.112 0.000 0.260 75 G HA3 -0.282 3.746 3.960 0.112 0.000 0.260 75 G C 0.311 175.169 174.900 -0.070 0.000 0.986 75 G CA 0.074 45.115 45.100 -0.098 0.000 0.683 75 G HN 0.649 nan 8.290 nan 0.000 0.527 76 R N -0.684 119.805 120.500 -0.018 0.000 2.787 76 R HA 0.661 5.068 4.340 0.112 0.000 0.271 76 R C 0.385 176.719 176.300 0.056 0.000 0.993 76 R CA -0.988 55.119 56.100 0.012 0.000 0.993 76 R CB 1.235 31.553 30.300 0.030 0.000 1.155 76 R HN 0.182 nan 8.270 nan 0.000 0.486 77 R N 0.645 121.181 120.500 0.059 0.000 2.459 77 R HA 0.100 4.507 4.340 0.112 0.000 0.281 77 R C 0.923 177.307 176.300 0.140 0.000 1.050 77 R CA -0.241 55.921 56.100 0.103 0.000 1.055 77 R CB 0.559 30.905 30.300 0.076 0.000 1.045 77 R HN 0.575 nan 8.270 nan 0.000 0.495 78 F N 1.832 121.813 119.950 0.051 0.000 2.120 78 F HA -0.259 4.335 4.527 0.112 0.000 0.300 78 F C 1.223 177.046 175.800 0.040 0.000 1.095 78 F CA 1.830 59.863 58.000 0.055 0.000 1.249 78 F CB 0.252 39.282 39.000 0.049 0.000 0.995 78 F HN 0.541 nan 8.300 nan 0.000 0.480 79 D N 0.396 120.851 120.400 0.092 0.000 2.363 79 D HA -0.041 4.666 4.640 0.112 0.000 0.226 79 D C -0.065 176.200 176.300 -0.059 0.000 1.020 79 D CA 0.439 54.435 54.000 -0.008 0.000 0.892 79 D CB -0.693 40.159 40.800 0.087 0.000 0.900 79 D HN 0.269 nan 8.370 nan 0.000 0.531 80 D N -0.039 120.330 120.400 -0.052 0.000 2.455 80 D HA 0.074 4.781 4.640 0.112 0.000 0.241 80 D C 1.328 177.582 176.300 -0.077 0.000 1.138 80 D CA 0.025 53.999 54.000 -0.043 0.000 0.877 80 D CB 1.149 41.940 40.800 -0.015 0.000 1.187 80 D HN -0.024 nan 8.370 nan 0.000 0.451 81 A N 2.814 125.600 122.820 -0.056 0.000 1.917 81 A HA -0.205 4.182 4.320 0.112 0.000 0.219 81 A C 2.246 179.789 177.584 -0.068 0.000 1.182 81 A CA 1.403 53.401 52.037 -0.066 0.000 0.633 81 A CB -0.570 18.404 19.000 -0.044 0.000 0.819 81 A HN 0.487 nan 8.150 nan 0.000 0.448 82 V N -0.477 119.418 119.914 -0.032 0.000 2.287 82 V HA -0.252 3.935 4.120 0.112 0.000 0.248 82 V C 2.570 178.651 176.094 -0.023 0.000 1.053 82 V CA 2.070 64.372 62.300 0.002 0.000 1.027 82 V CB -0.852 31.002 31.823 0.052 0.000 0.646 82 V HN 0.398 nan 8.190 nan 0.000 0.447 83 V N -0.564 119.327 119.914 -0.038 0.000 2.307 83 V HA -0.243 3.944 4.120 0.112 0.000 0.245 83 V C 2.601 178.582 176.094 -0.189 0.000 1.045 83 V CA 1.726 63.995 62.300 -0.052 0.000 1.024 83 V CB -0.729 31.054 31.823 -0.067 0.000 0.651 83 V HN 0.499 nan 8.190 nan 0.000 0.449 84 Q N -0.280 119.373 119.800 -0.245 0.000 2.096 84 Q HA -0.187 4.220 4.340 0.112 0.000 0.204 84 Q C 2.561 178.405 176.000 -0.260 0.000 0.982 84 Q CA 2.091 57.728 55.803 -0.277 0.000 0.850 84 Q CB -0.766 27.828 28.738 -0.239 0.000 0.901 84 Q HN 0.621 nan 8.270 nan 0.000 0.422 85 S N 0.699 116.263 115.700 -0.227 0.000 2.345 85 S HA -0.131 4.406 4.470 0.112 0.000 0.220 85 S C 1.366 175.725 174.600 -0.402 0.000 1.031 85 S CA 1.217 59.261 58.200 -0.259 0.000 0.996 85 S CB -0.050 63.048 63.200 -0.171 0.000 0.882 85 S HN 0.242 nan 8.310 nan 0.000 0.445 86 D N 0.997 121.169 120.400 -0.380 0.000 2.178 86 D HA -0.053 4.655 4.640 0.112 0.000 0.201 86 D C 1.877 177.429 176.300 -1.246 0.000 0.980 86 D CA 0.904 54.523 54.000 -0.636 0.000 0.842 86 D CB -0.355 40.125 40.800 -0.533 0.000 0.948 86 D HN 0.439 nan 8.370 nan 0.000 0.472 87 M N 0.462 119.539 119.600 -0.871 0.000 2.260 87 M HA -0.218 4.329 4.480 0.112 0.000 0.261 87 M C 1.952 177.919 176.300 -0.556 0.000 1.066 87 M CA 1.393 56.328 55.300 -0.607 0.000 1.082 87 M CB -0.136 32.335 32.600 -0.214 0.000 1.388 87 M HN 0.009 nan 8.290 nan 0.000 0.419 88 K N -0.892 119.124 120.400 -0.641 0.000 2.211 88 K HA -0.145 4.243 4.320 0.112 0.000 0.203 88 K C 1.369 177.662 176.600 -0.511 0.000 1.050 88 K CA 1.372 57.336 56.287 -0.539 0.000 0.945 88 K CB -0.365 31.799 32.500 -0.559 0.000 0.732 88 K HN 0.419 nan 8.250 nan 0.000 0.451 89 H N -0.682 118.126 119.070 -0.437 0.000 2.525 89 H HA 0.056 4.680 4.556 0.113 0.000 0.275 89 H C -0.044 175.191 175.328 -0.154 0.000 0.984 89 H CA 0.202 56.071 56.048 -0.299 0.000 1.264 89 H CB -0.006 29.561 29.762 -0.325 0.000 1.432 89 H HN 0.200 nan 8.280 nan 0.000 0.549 90 W N 2.971 124.169 121.300 -0.170 0.000 2.365 90 W HA 0.224 4.951 4.660 0.111 0.000 0.316 90 W C -1.458 174.820 176.519 -0.403 0.000 1.164 90 W CA -2.675 54.374 57.345 -0.494 0.000 1.204 90 W CB 0.396 29.061 29.460 -1.326 0.000 1.213 90 W HN 0.035 nan 8.180 nan 0.000 0.539 91 P HA -0.038 nan 4.420 nan 0.000 0.240 91 P C 0.055 177.413 177.300 0.098 0.000 1.190 91 P CA 0.544 63.703 63.100 0.099 0.000 0.781 91 P CB 0.063 31.909 31.700 0.243 0.000 0.931 92 F N -1.067 118.965 119.950 0.135 0.000 2.378 92 F HA 0.621 5.215 4.527 0.111 0.000 0.325 92 F C 0.524 176.372 175.800 0.081 0.000 1.097 92 F CA -2.171 55.868 58.000 0.064 0.000 1.079 92 F CB 0.063 39.045 39.000 -0.031 0.000 1.240 92 F HN -0.355 nan 8.300 nan 0.000 0.519 93 M N 2.573 122.342 119.600 0.283 0.000 2.211 93 M HA 0.510 5.057 4.480 0.112 0.000 0.356 93 M C -1.467 174.990 176.300 0.261 0.000 1.216 93 M CA -0.245 55.169 55.300 0.190 0.000 1.134 93 M CB 0.850 33.521 32.600 0.118 0.000 1.564 93 M HN 0.541 nan 8.290 nan 0.000 0.463 94 V N 6.312 126.371 119.914 0.241 0.000 2.448 94 V HA 0.631 4.818 4.120 0.112 0.000 0.295 94 V C -0.467 175.791 176.094 0.274 0.000 1.025 94 V CA -0.752 61.719 62.300 0.285 0.000 0.859 94 V CB 1.422 33.480 31.823 0.391 0.000 0.988 94 V HN 0.751 nan 8.190 nan 0.000 0.431 95 V N 1.559 121.564 119.914 0.152 0.000 3.046 95 V HA 0.736 4.923 4.120 0.112 0.000 0.316 95 V C -0.494 175.425 176.094 -0.290 0.000 1.104 95 V CA -0.906 61.369 62.300 -0.043 0.000 1.006 95 V CB 2.286 34.052 31.823 -0.095 0.000 1.058 95 V HN 0.720 nan 8.190 nan 0.000 0.440 96 N N 1.866 120.125 118.700 -0.735 0.000 2.422 96 N HA 0.328 5.135 4.740 0.112 0.000 0.266 96 N C -1.416 173.870 175.510 -0.374 0.000 1.007 96 N CA -0.065 52.441 53.050 -0.907 0.000 0.941 96 N CB 1.277 38.900 38.487 -1.441 0.000 1.115 96 N HN 0.926 nan 8.380 nan 0.000 0.492 97 D N 3.077 123.366 120.400 -0.185 0.000 2.464 97 D HA 0.373 5.080 4.640 0.112 0.000 0.243 97 D C -0.196 176.101 176.300 -0.005 0.000 1.104 97 D CA -0.286 53.665 54.000 -0.083 0.000 0.883 97 D CB 0.390 41.158 40.800 -0.054 0.000 1.050 97 D HN 0.684 nan 8.370 nan 0.000 0.524 98 A N 2.891 125.691 122.820 -0.034 0.000 2.783 98 A HA -0.019 4.368 4.320 0.112 0.000 0.292 98 A C 1.505 179.101 177.584 0.021 0.000 1.495 98 A CA 1.784 53.819 52.037 -0.003 0.000 0.787 98 A CB -1.916 17.093 19.000 0.016 0.000 1.017 98 A HN 1.547 nan 8.150 nan 0.000 0.516 99 G N -2.416 106.394 108.800 0.016 0.000 2.213 99 G HA2 -0.230 3.797 3.960 0.112 0.000 0.236 99 G HA3 -0.230 3.797 3.960 0.112 0.000 0.236 99 G C 0.146 175.128 174.900 0.137 0.000 0.991 99 G CA 0.652 45.798 45.100 0.078 0.000 0.629 99 G HN 1.208 nan 8.290 nan 0.000 0.517 100 R N 1.500 122.077 120.500 0.129 0.000 2.407 100 R HA 0.518 4.926 4.340 0.112 0.000 0.303 100 R C -2.498 173.939 176.300 0.230 0.000 0.981 100 R CA -1.807 54.411 56.100 0.197 0.000 0.905 100 R CB 1.866 32.307 30.300 0.234 0.000 1.099 100 R HN 0.140 nan 8.270 nan 0.000 0.459 101 P HA 0.157 nan 4.420 nan 0.000 0.279 101 P C -1.229 176.183 177.300 0.187 0.000 1.239 101 P CA -0.271 63.023 63.100 0.324 0.000 0.789 101 P CB 1.101 33.009 31.700 0.346 0.000 0.933 102 K N 1.066 121.512 120.400 0.077 0.000 2.422 102 K HA 0.423 4.811 4.320 0.112 0.000 0.251 102 K C -0.479 176.118 176.600 -0.006 0.000 0.933 102 K CA -1.196 55.053 56.287 -0.064 0.000 0.798 102 K CB 2.577 34.905 32.500 -0.287 0.000 1.238 102 K HN 0.289 nan 8.250 nan 0.000 0.428 103 V N -0.306 119.592 119.914 -0.026 0.000 2.583 103 V HA 0.314 4.501 4.120 0.112 0.000 0.287 103 V C -0.339 175.715 176.094 -0.067 0.000 1.051 103 V CA -0.474 61.821 62.300 -0.008 0.000 1.010 103 V CB 1.192 32.937 31.823 -0.131 0.000 0.988 103 V HN 0.835 nan 8.190 nan 0.000 0.478 104 Q N 3.365 123.151 119.800 -0.023 0.000 2.316 104 Q HA 0.753 5.160 4.340 0.112 0.000 0.264 104 Q C -0.921 175.048 176.000 -0.052 0.000 0.987 104 Q CA -0.672 55.080 55.803 -0.085 0.000 0.852 104 Q CB 2.081 30.782 28.738 -0.062 0.000 1.287 104 Q HN 1.136 nan 8.270 nan 0.000 0.448 105 V N -0.060 119.778 119.914 -0.126 0.000 3.160 105 V HA 0.621 4.808 4.120 0.112 0.000 0.310 105 V C -1.075 174.984 176.094 -0.058 0.000 1.181 105 V CA -1.058 61.188 62.300 -0.090 0.000 1.047 105 V CB 2.205 33.885 31.823 -0.239 0.000 1.068 105 V HN 0.689 nan 8.190 nan 0.000 0.441 106 E N 1.693 121.912 120.200 0.032 0.000 2.156 106 E HA 0.475 4.892 4.350 0.112 0.000 0.279 106 E C -1.883 174.837 176.600 0.200 0.000 0.965 106 E CA -0.200 56.248 56.400 0.080 0.000 0.789 106 E CB 1.865 31.617 29.700 0.086 0.000 1.098 106 E HN 0.755 nan 8.360 nan 0.000 0.397 107 Y N 2.196 122.507 120.300 0.019 0.000 2.331 107 Y HA 0.164 4.781 4.550 0.112 0.000 0.326 107 Y C -0.109 175.838 175.900 0.078 0.000 1.020 107 Y CA -1.516 56.644 58.100 0.100 0.000 1.136 107 Y CB 0.667 39.196 38.460 0.115 0.000 1.157 107 Y HN 0.571 nan 8.280 nan 0.000 0.444 108 K N 4.411 124.796 120.400 -0.025 0.000 3.071 108 K HA -0.204 4.184 4.320 0.112 0.000 0.265 108 K C 0.812 177.366 176.600 -0.077 0.000 1.060 108 K CA 1.062 57.253 56.287 -0.160 0.000 0.767 108 K CB -1.554 30.691 32.500 -0.424 0.000 1.241 108 K HN 1.453 nan 8.250 nan 0.000 0.486 109 G N -0.252 108.546 108.800 -0.004 0.000 2.148 109 G HA2 -0.311 3.716 3.960 0.112 0.000 0.254 109 G HA3 -0.311 3.716 3.960 0.112 0.000 0.254 109 G C -0.268 174.623 174.900 -0.015 0.000 0.981 109 G CA 0.716 45.814 45.100 -0.002 0.000 0.670 109 G HN 0.474 nan 8.290 nan 0.000 0.528 110 E N -0.085 120.103 120.200 -0.020 0.000 2.266 110 E HA 0.487 4.905 4.350 0.112 0.000 0.268 110 E C -0.486 176.101 176.600 -0.021 0.000 0.879 110 E CA -0.664 55.716 56.400 -0.032 0.000 0.762 110 E CB 1.427 31.090 29.700 -0.061 0.000 1.199 110 E HN 0.080 nan 8.360 nan 0.000 0.422 111 T N 3.691 118.218 114.554 -0.045 0.000 2.779 111 T HA 0.209 4.626 4.350 0.112 0.000 0.296 111 T C -0.228 174.395 174.700 -0.128 0.000 0.938 111 T CA -0.221 61.837 62.100 -0.070 0.000 1.119 111 T CB 0.219 69.047 68.868 -0.068 0.000 0.891 111 T HN 0.065 nan 8.240 nan 0.000 0.526 112 K N 2.222 122.511 120.400 -0.186 0.000 2.426 112 K HA 0.617 5.004 4.320 0.112 0.000 0.251 112 K C -0.520 175.772 176.600 -0.514 0.000 0.941 112 K CA -0.782 55.287 56.287 -0.362 0.000 0.808 112 K CB 2.303 34.598 32.500 -0.343 0.000 1.265 112 K HN 0.681 nan 8.250 nan 0.000 0.432 113 S N 1.040 116.314 115.700 -0.710 0.000 2.526 113 S HA 0.811 5.348 4.470 0.112 0.000 0.293 113 S C -0.849 173.176 174.600 -0.958 0.000 1.092 113 S CA -0.757 57.059 58.200 -0.640 0.000 0.980 113 S CB 0.789 63.739 63.200 -0.416 0.000 1.048 113 S HN 0.354 nan 8.310 nan 0.000 0.483 114 F N 0.746 120.525 119.950 -0.285 0.000 2.551 114 F HA 0.523 5.118 4.527 0.112 0.000 0.316 114 F C -0.496 175.160 175.800 -0.239 0.000 1.089 114 F CA -1.077 56.781 58.000 -0.236 0.000 0.915 114 F CB 1.214 40.131 39.000 -0.138 0.000 1.186 114 F HN 0.572 nan 8.300 nan 0.000 0.456 115 Y N 2.428 122.809 120.300 0.136 0.000 2.379 115 Y HA 0.154 4.771 4.550 0.112 0.000 0.337 115 Y C -1.416 174.520 175.900 0.061 0.000 1.238 115 Y CA -1.389 56.755 58.100 0.073 0.000 1.405 115 Y CB -0.006 38.486 38.460 0.053 0.000 1.310 115 Y HN 0.385 nan 8.280 nan 0.000 0.569 116 P HA -0.244 nan 4.420 nan 0.000 0.216 116 P C 1.266 178.610 177.300 0.074 0.000 1.153 116 P CA 2.190 65.340 63.100 0.083 0.000 0.858 116 P CB 0.188 31.935 31.700 0.079 0.000 0.789 117 E N 0.433 120.694 120.200 0.102 0.000 2.204 117 E HA -0.204 4.213 4.350 0.112 0.000 0.194 117 E C 1.577 178.219 176.600 0.070 0.000 0.989 117 E CA 1.274 57.714 56.400 0.066 0.000 0.824 117 E CB -0.882 28.843 29.700 0.042 0.000 0.756 117 E HN 0.373 nan 8.360 nan 0.000 0.477 118 E N 0.919 121.197 120.200 0.130 0.000 2.072 118 E HA -0.088 4.329 4.350 0.112 0.000 0.191 118 E C 2.353 178.943 176.600 -0.016 0.000 0.985 118 E CA 1.244 57.707 56.400 0.106 0.000 0.801 118 E CB 0.033 29.888 29.700 0.258 0.000 0.750 118 E HN 0.086 nan 8.360 nan 0.000 0.452 119 V N 1.101 120.997 119.914 -0.029 0.000 2.287 119 V HA -0.265 3.922 4.120 0.112 0.000 0.248 119 V C 2.263 178.297 176.094 -0.100 0.000 1.053 119 V CA 1.953 64.184 62.300 -0.115 0.000 1.027 119 V CB -0.477 31.268 31.823 -0.130 0.000 0.646 119 V HN 0.196 nan 8.190 nan 0.000 0.447 120 S N 0.562 116.230 115.700 -0.053 0.000 2.399 120 S HA -0.187 4.350 4.470 0.112 0.000 0.231 120 S C 2.237 176.818 174.600 -0.032 0.000 1.022 120 S CA 1.563 59.742 58.200 -0.035 0.000 0.983 120 S CB -0.386 62.814 63.200 0.001 0.000 0.803 120 S HN 0.839 nan 8.310 nan 0.000 0.480 121 S N 1.909 117.593 115.700 -0.027 0.000 2.399 121 S HA -0.105 4.432 4.470 0.112 0.000 0.231 121 S C 1.832 176.402 174.600 -0.051 0.000 1.022 121 S CA 1.152 59.337 58.200 -0.025 0.000 0.983 121 S CB -0.537 62.658 63.200 -0.007 0.000 0.803 121 S HN 0.471 nan 8.310 nan 0.000 0.480 122 M N 0.925 120.471 119.600 -0.090 0.000 2.132 122 M HA -0.014 4.533 4.480 0.112 0.000 0.263 122 M C 2.285 178.525 176.300 -0.101 0.000 1.065 122 M CA 1.230 56.457 55.300 -0.122 0.000 1.122 122 M CB -0.660 31.817 32.600 -0.205 0.000 1.365 122 M HN 0.223 nan 8.290 nan 0.000 0.411 123 V N 0.946 120.808 119.914 -0.088 0.000 2.295 123 V HA -0.250 3.937 4.120 0.112 0.000 0.246 123 V C 2.322 178.394 176.094 -0.037 0.000 1.049 123 V CA 1.688 63.952 62.300 -0.060 0.000 1.024 123 V CB -0.707 31.087 31.823 -0.047 0.000 0.648 123 V HN 0.463 nan 8.190 nan 0.000 0.447 124 L N -0.427 120.778 121.223 -0.030 0.000 2.083 124 L HA -0.171 4.236 4.340 0.112 0.000 0.209 124 L C 2.648 179.507 176.870 -0.018 0.000 1.083 124 L CA 1.849 56.678 54.840 -0.017 0.000 0.752 124 L CB -0.990 41.063 42.059 -0.010 0.000 0.899 124 L HN 0.349 nan 8.230 nan 0.000 0.433 125 T N -0.553 113.984 114.554 -0.028 0.000 2.720 125 T HA -0.238 4.179 4.350 0.112 0.000 0.268 125 T C 1.924 176.609 174.700 -0.025 0.000 1.037 125 T CA 1.672 63.757 62.100 -0.025 0.000 1.144 125 T CB -0.099 68.748 68.868 -0.035 0.000 0.864 125 T HN 0.103 nan 8.240 nan 0.000 0.444 126 K N 0.964 121.343 120.400 -0.034 0.000 2.057 126 K HA 0.005 4.392 4.320 0.112 0.000 0.207 126 K C 2.110 178.702 176.600 -0.014 0.000 1.049 126 K CA 1.297 57.567 56.287 -0.029 0.000 0.931 126 K CB -0.349 32.126 32.500 -0.040 0.000 0.714 126 K HN 0.141 nan 8.250 nan 0.000 0.440 127 M N 0.970 120.564 119.600 -0.011 0.000 2.159 127 M HA -0.094 4.453 4.480 0.112 0.000 0.263 127 M C 2.078 178.378 176.300 0.001 0.000 1.063 127 M CA 1.615 56.914 55.300 -0.002 0.000 1.110 127 M CB -1.032 31.568 32.600 -0.000 0.000 1.374 127 M HN 0.218 nan 8.290 nan 0.000 0.411 128 K N 0.808 121.208 120.400 -0.000 0.000 2.032 128 K HA -0.200 4.187 4.320 0.112 0.000 0.209 128 K C 1.818 178.424 176.600 0.011 0.000 1.048 128 K CA 1.792 58.082 56.287 0.005 0.000 0.927 128 K CB -0.021 32.480 32.500 0.001 0.000 0.712 128 K HN 0.392 nan 8.250 nan 0.000 0.441 129 E N 0.416 120.620 120.200 0.006 0.000 2.110 129 E HA -0.182 4.235 4.350 0.112 0.000 0.193 129 E C 2.096 178.709 176.600 0.021 0.000 0.988 129 E CA 1.330 57.736 56.400 0.010 0.000 0.804 129 E CB -0.115 29.585 29.700 0.001 0.000 0.745 129 E HN 0.356 nan 8.360 nan 0.000 0.458 130 I N 1.129 121.710 120.570 0.018 0.000 2.163 130 I HA -0.316 3.922 4.170 0.112 0.000 0.243 130 I C 2.533 178.682 176.117 0.052 0.000 1.085 130 I CA 1.187 62.503 61.300 0.026 0.000 1.347 130 I CB -0.288 37.718 38.000 0.010 0.000 1.044 130 I HN 0.102 nan 8.210 nan 0.000 0.408 131 A N 0.193 123.040 122.820 0.045 0.000 1.902 131 A HA -0.228 4.160 4.320 0.112 0.000 0.217 131 A C 2.196 179.845 177.584 0.108 0.000 1.181 131 A CA 1.728 53.812 52.037 0.078 0.000 0.623 131 A CB -0.595 18.432 19.000 0.045 0.000 0.818 131 A HN 0.463 nan 8.150 nan 0.000 0.443 132 E N -0.201 120.036 120.200 0.063 0.000 2.077 132 E HA -0.094 4.323 4.350 0.112 0.000 0.193 132 E C 2.338 178.967 176.600 0.047 0.000 0.989 132 E CA 0.848 57.275 56.400 0.046 0.000 0.800 132 E CB -0.321 29.394 29.700 0.025 0.000 0.746 132 E HN 0.616 nan 8.360 nan 0.000 0.452 133 A N 1.019 123.874 122.820 0.058 0.000 1.892 133 A HA -0.257 4.130 4.320 0.112 0.000 0.218 133 A C 2.085 179.716 177.584 0.078 0.000 1.188 133 A CA 1.750 53.821 52.037 0.058 0.000 0.631 133 A CB -0.866 18.172 19.000 0.062 0.000 0.822 133 A HN 0.435 nan 8.150 nan 0.000 0.447 134 Y N 0.158 120.455 120.300 -0.005 0.000 2.200 134 Y HA -0.037 4.580 4.550 0.113 0.000 0.290 134 Y C 1.865 177.762 175.900 -0.004 0.000 1.137 134 Y CA 1.806 59.903 58.100 -0.005 0.000 1.163 134 Y CB -0.180 38.275 38.460 -0.007 0.000 0.988 134 Y HN 0.193 nan 8.280 nan 0.000 0.518 135 L N -0.686 120.517 121.223 -0.033 0.000 2.341 135 L HA 0.150 4.557 4.340 0.112 0.000 0.214 135 L C 1.790 178.600 176.870 -0.100 0.000 1.115 135 L CA 0.711 55.487 54.840 -0.107 0.000 0.820 135 L CB -0.733 41.336 42.059 0.017 0.000 0.944 135 L HN 0.437 nan 8.230 nan 0.000 0.452 136 G N 1.628 110.390 108.800 -0.062 0.000 2.225 136 G HA2 -0.308 3.719 3.960 0.112 0.000 0.267 136 G HA3 -0.308 3.719 3.960 0.112 0.000 0.267 136 G C 0.123 175.006 174.900 -0.028 0.000 1.024 136 G CA 0.972 46.045 45.100 -0.045 0.000 0.784 136 G HN 0.553 nan 8.290 nan 0.000 0.507 137 K N -1.827 118.564 120.400 -0.016 0.000 2.579 137 K HA 0.693 5.081 4.320 0.112 0.000 0.284 137 K C 0.021 176.622 176.600 0.001 0.000 0.990 137 K CA -0.435 55.847 56.287 -0.009 0.000 0.880 137 K CB 0.569 33.061 32.500 -0.012 0.000 1.488 137 K HN 0.490 nan 8.250 nan 0.000 0.425 138 T N -0.850 113.705 114.554 0.002 0.000 2.926 138 T HA 0.307 4.724 4.350 0.112 0.000 0.307 138 T C 0.095 174.800 174.700 0.007 0.000 1.059 138 T CA -0.596 61.507 62.100 0.005 0.000 1.122 138 T CB 0.778 69.648 68.868 0.004 0.000 0.972 138 T HN 0.315 nan 8.240 nan 0.000 0.545 139 V N 3.395 123.315 119.914 0.010 0.000 2.448 139 V HA 0.423 4.610 4.120 0.112 0.000 0.295 139 V C 0.662 176.761 176.094 0.007 0.000 1.025 139 V CA -0.513 61.794 62.300 0.011 0.000 0.859 139 V CB 1.643 33.475 31.823 0.016 0.000 0.988 139 V HN 1.213 nan 8.190 nan 0.000 0.431 140 T N 2.198 116.756 114.554 0.006 0.000 3.125 140 T HA 0.158 4.575 4.350 0.112 0.000 0.252 140 T C 0.694 175.396 174.700 0.004 0.000 0.981 140 T CA -0.046 62.057 62.100 0.005 0.000 1.069 140 T CB 0.218 69.088 68.868 0.004 0.000 1.091 140 T HN 0.526 nan 8.240 nan 0.000 0.460 141 N N 2.218 120.920 118.700 0.004 0.000 2.514 141 N HA 0.629 5.436 4.740 0.112 0.000 0.277 141 N C -0.760 174.751 175.510 0.001 0.000 1.126 141 N CA 0.023 53.074 53.050 0.002 0.000 0.978 141 N CB 1.430 39.918 38.487 0.002 0.000 1.106 141 N HN 0.430 nan 8.380 nan 0.000 0.461 142 A N 1.327 124.146 122.820 -0.001 0.000 2.549 142 A HA 0.530 4.917 4.320 0.112 0.000 0.297 142 A C -0.901 176.677 177.584 -0.009 0.000 1.061 142 A CA -0.644 51.391 52.037 -0.004 0.000 0.690 142 A CB 1.187 20.185 19.000 -0.003 0.000 1.287 142 A HN 0.326 nan 8.150 nan 0.000 0.402 143 V N 1.656 121.561 119.914 -0.014 0.000 2.407 143 V HA 0.501 4.688 4.120 0.112 0.000 0.278 143 V C -0.272 175.809 176.094 -0.022 0.000 1.037 143 V CA -0.298 61.990 62.300 -0.021 0.000 0.900 143 V CB 1.326 33.132 31.823 -0.029 0.000 0.983 143 V HN 0.661 nan 8.190 nan 0.000 0.459 144 V N 4.103 124.003 119.914 -0.023 0.000 2.555 144 V HA 0.554 4.741 4.120 0.112 0.000 0.302 144 V C 0.316 176.384 176.094 -0.045 0.000 1.038 144 V CA -0.585 61.699 62.300 -0.026 0.000 0.887 144 V CB 2.241 34.056 31.823 -0.012 0.000 0.991 144 V HN 0.987 nan 8.190 nan 0.000 0.434 145 T N 1.651 116.168 114.554 -0.062 0.000 2.934 145 T HA 0.846 5.263 4.350 0.112 0.000 0.283 145 T C -0.352 174.253 174.700 -0.159 0.000 1.005 145 T CA -0.556 61.482 62.100 -0.104 0.000 1.041 145 T CB 1.757 70.564 68.868 -0.101 0.000 1.042 145 T HN 1.041 nan 8.240 nan 0.000 0.505 146 V N -2.372 117.393 119.914 -0.248 0.000 3.159 146 V HA 0.765 4.952 4.120 0.112 0.000 0.308 146 V C -3.262 172.465 176.094 -0.611 0.000 1.190 146 V CA -3.266 58.733 62.300 -0.501 0.000 1.037 146 V CB 1.374 32.939 31.823 -0.430 0.000 1.060 146 V HN 0.693 nan 8.190 nan 0.000 0.437 147 P HA 0.279 nan 4.420 nan 0.000 0.269 147 P C 0.731 177.630 177.300 -0.668 0.000 1.209 147 P CA 0.634 63.199 63.100 -0.892 0.000 0.776 147 P CB 0.946 31.754 31.700 -1.486 0.000 0.876 148 A N 3.115 125.699 122.820 -0.393 0.000 2.024 148 A HA -0.217 4.170 4.320 0.112 0.000 0.220 148 A C 1.548 179.090 177.584 -0.070 0.000 1.164 148 A CA 1.742 53.677 52.037 -0.170 0.000 0.643 148 A CB -1.658 17.307 19.000 -0.057 0.000 0.806 148 A HN 0.755 nan 8.150 nan 0.000 0.451 149 Y N -3.856 116.468 120.300 0.040 0.000 2.490 149 Y HA 0.479 5.096 4.550 0.111 0.000 0.281 149 Y C 0.247 176.275 175.900 0.214 0.000 1.174 149 Y CA -1.843 56.315 58.100 0.095 0.000 1.295 149 Y CB -0.761 37.743 38.460 0.073 0.000 1.062 149 Y HN 0.056 nan 8.280 nan 0.000 0.522 150 F N 4.176 123.984 119.950 -0.236 0.000 2.607 150 F HA 0.077 4.672 4.527 0.112 0.000 0.374 150 F C 0.733 176.530 175.800 -0.005 0.000 1.104 150 F CA -0.940 57.004 58.000 -0.094 0.000 1.296 150 F CB 0.029 38.932 39.000 -0.163 0.000 1.085 150 F HN 0.339 nan 8.300 nan 0.000 0.584 151 N N 1.173 119.925 118.700 0.086 0.000 2.448 151 N HA 0.137 4.944 4.740 0.112 0.000 0.274 151 N C 0.411 175.924 175.510 0.005 0.000 1.239 151 N CA -0.448 52.625 53.050 0.038 0.000 0.982 151 N CB 0.258 38.752 38.487 0.012 0.000 1.199 151 N HN 0.349 nan 8.380 nan 0.000 0.576 152 D N -0.622 119.780 120.400 0.004 0.000 2.144 152 D HA -0.096 4.611 4.640 0.112 0.000 0.199 152 D C 1.501 177.787 176.300 -0.024 0.000 0.984 152 D CA 1.255 55.255 54.000 0.000 0.000 0.834 152 D CB -0.377 40.424 40.800 0.002 0.000 0.955 152 D HN 0.542 nan 8.370 nan 0.000 0.465 153 S N 0.641 116.313 115.700 -0.047 0.000 2.356 153 S HA -0.185 4.352 4.470 0.112 0.000 0.223 153 S C 1.954 176.488 174.600 -0.110 0.000 1.032 153 S CA 1.018 59.178 58.200 -0.067 0.000 1.005 153 S CB -0.199 62.962 63.200 -0.065 0.000 0.867 153 S HN 0.381 nan 8.310 nan 0.000 0.449 154 Q N 0.520 120.197 119.800 -0.206 0.000 2.083 154 Q HA 0.011 4.418 4.340 0.112 0.000 0.198 154 Q C 2.452 178.378 176.000 -0.124 0.000 0.969 154 Q CA 0.913 56.479 55.803 -0.395 0.000 0.838 154 Q CB -0.140 27.931 28.738 -1.111 0.000 0.900 154 Q HN 0.446 nan 8.270 nan 0.000 0.436 155 R N 0.358 120.867 120.500 0.014 0.000 2.083 155 R HA -0.199 4.208 4.340 0.112 0.000 0.237 155 R C 2.314 178.641 176.300 0.046 0.000 1.137 155 R CA 1.522 57.683 56.100 0.102 0.000 0.951 155 R CB -0.217 30.134 30.300 0.085 0.000 0.851 155 R HN 0.141 nan 8.270 nan 0.000 0.434 156 Q N 0.780 120.584 119.800 0.008 0.000 2.119 156 Q HA -0.058 4.349 4.340 0.112 0.000 0.201 156 Q C 1.929 177.926 176.000 -0.005 0.000 0.972 156 Q CA 1.922 57.724 55.803 -0.002 0.000 0.847 156 Q CB -0.214 28.515 28.738 -0.015 0.000 0.903 156 Q HN 0.348 nan 8.270 nan 0.000 0.433 157 A N -0.859 121.951 122.820 -0.016 0.000 1.933 157 A HA -0.152 4.235 4.320 0.112 0.000 0.218 157 A C 2.261 179.856 177.584 0.018 0.000 1.175 157 A CA 1.885 53.914 52.037 -0.013 0.000 0.628 157 A CB -0.912 18.068 19.000 -0.032 0.000 0.814 157 A HN 0.475 nan 8.150 nan 0.000 0.444 158 T N -0.473 114.111 114.554 0.049 0.000 2.777 158 T HA -0.117 4.300 4.350 0.112 0.000 0.266 158 T C 1.980 176.705 174.700 0.042 0.000 1.040 158 T CA 1.599 63.744 62.100 0.076 0.000 1.141 158 T CB -0.146 68.809 68.868 0.145 0.000 0.868 158 T HN 0.606 nan 8.240 nan 0.000 0.444 159 K N 0.811 121.230 120.400 0.031 0.000 2.057 159 K HA -0.173 4.214 4.320 0.112 0.000 0.207 159 K C 1.769 178.375 176.600 0.010 0.000 1.049 159 K CA 1.697 57.994 56.287 0.017 0.000 0.931 159 K CB -0.107 32.400 32.500 0.011 0.000 0.714 159 K HN 0.146 nan 8.250 nan 0.000 0.440 160 D N 0.451 120.854 120.400 0.007 0.000 2.144 160 D HA -0.145 4.562 4.640 0.112 0.000 0.199 160 D C 1.779 178.084 176.300 0.009 0.000 0.984 160 D CA 1.314 55.315 54.000 0.001 0.000 0.834 160 D CB -0.286 40.506 40.800 -0.013 0.000 0.955 160 D HN 0.366 nan 8.370 nan 0.000 0.465 161 A N 0.847 123.676 122.820 0.015 0.000 1.892 161 A HA -0.104 4.284 4.320 0.112 0.000 0.218 161 A C 2.410 180.001 177.584 0.011 0.000 1.188 161 A CA 2.326 54.373 52.037 0.017 0.000 0.631 161 A CB -1.216 17.797 19.000 0.022 0.000 0.822 161 A HN 0.316 nan 8.150 nan 0.000 0.447 162 G N -1.188 107.619 108.800 0.011 0.000 2.446 162 G HA2 -0.195 3.832 3.960 0.112 0.000 0.217 162 G HA3 -0.195 3.832 3.960 0.112 0.000 0.217 162 G C 1.584 176.488 174.900 0.006 0.000 1.168 162 G CA 1.704 46.808 45.100 0.007 0.000 0.771 162 G HN 0.443 nan 8.290 nan 0.000 0.551 163 T N 1.329 115.887 114.554 0.007 0.000 2.788 163 T HA -0.052 4.366 4.350 0.112 0.000 0.268 163 T C 2.356 177.062 174.700 0.010 0.000 1.044 163 T CA 1.011 63.115 62.100 0.007 0.000 1.139 163 T CB -0.149 68.722 68.868 0.005 0.000 0.867 163 T HN 0.269 nan 8.240 nan 0.000 0.454 164 I N 1.152 121.730 120.570 0.013 0.000 2.493 164 I HA -0.043 4.194 4.170 0.112 0.000 0.254 164 I C 2.485 178.610 176.117 0.014 0.000 1.160 164 I CA 0.639 61.951 61.300 0.020 0.000 1.445 164 I CB -0.255 37.763 38.000 0.030 0.000 1.086 164 I HN 0.153 nan 8.210 nan 0.000 0.433 165 A N 0.429 123.253 122.820 0.006 0.000 2.251 165 A HA 0.356 4.743 4.320 0.112 0.000 0.209 165 A C 1.771 179.356 177.584 0.003 0.000 1.187 165 A CA 0.628 52.665 52.037 0.000 0.000 0.823 165 A CB -0.649 18.348 19.000 -0.005 0.000 0.846 165 A HN 0.530 nan 8.150 nan 0.000 0.486 166 G N -1.016 107.788 108.800 0.006 0.000 2.147 166 G HA2 -0.210 3.818 3.960 0.112 0.000 0.244 166 G HA3 -0.210 3.818 3.960 0.112 0.000 0.244 166 G C -0.056 174.847 174.900 0.005 0.000 1.005 166 G CA 0.431 45.535 45.100 0.007 0.000 0.713 166 G HN 0.464 nan 8.290 nan 0.000 0.515 167 L N -0.032 121.193 121.223 0.004 0.000 2.334 167 L HA 0.459 4.866 4.340 0.112 0.000 0.275 167 L C 0.631 177.503 176.870 0.003 0.000 1.036 167 L CA -0.929 53.913 54.840 0.003 0.000 0.807 167 L CB 1.586 43.646 42.059 0.002 0.000 1.231 167 L HN 0.227 nan 8.230 nan 0.000 0.438 168 N N 1.422 120.124 118.700 0.002 0.000 2.439 168 N HA 0.227 5.034 4.740 0.112 0.000 0.249 168 N C -1.189 174.321 175.510 0.000 0.000 1.003 168 N CA -0.479 52.572 53.050 0.002 0.000 0.942 168 N CB 1.353 39.841 38.487 0.002 0.000 1.115 168 N HN 0.268 nan 8.380 nan 0.000 0.505 169 V N 6.192 126.106 119.914 0.000 0.000 2.387 169 V HA 0.061 4.249 4.120 0.112 0.000 0.260 169 V C 1.717 177.809 176.094 -0.003 0.000 1.054 169 V CA -0.204 62.095 62.300 -0.002 0.000 0.967 169 V CB 0.906 32.729 31.823 0.000 0.000 1.036 169 V HN 0.708 nan 8.190 nan 0.000 0.481 170 L N 3.319 124.539 121.223 -0.006 0.000 2.093 170 L HA 0.014 4.421 4.340 0.112 0.000 0.208 170 L C 0.925 177.789 176.870 -0.009 0.000 1.085 170 L CA 1.184 56.020 54.840 -0.007 0.000 0.755 170 L CB -0.022 42.032 42.059 -0.009 0.000 0.904 170 L HN 0.697 nan 8.230 nan 0.000 0.435 171 C N -0.772 118.521 119.300 -0.013 0.000 3.292 171 C HA 0.380 4.907 4.460 0.112 0.000 0.368 171 C C -1.072 173.906 174.990 -0.020 0.000 1.141 171 C CA -1.068 57.941 59.018 -0.016 0.000 1.194 171 C CB 1.337 29.064 27.740 -0.022 0.000 1.533 171 C HN 0.036 nan 8.230 nan 0.000 0.532 172 I N 5.882 126.441 120.570 -0.018 0.000 2.304 172 I HA 0.465 4.703 4.170 0.112 0.000 0.291 172 I C 0.371 176.461 176.117 -0.044 0.000 1.018 172 I CA 0.143 61.429 61.300 -0.023 0.000 1.260 172 I CB 0.701 38.701 38.000 0.000 0.000 1.390 172 I HN 0.652 nan 8.210 nan 0.000 0.475 173 I N 4.145 124.674 120.570 -0.070 0.000 2.957 173 I HA 0.595 4.832 4.170 0.112 0.000 0.310 173 I C -0.218 175.817 176.117 -0.135 0.000 1.063 173 I CA -0.948 60.290 61.300 -0.103 0.000 1.033 173 I CB 1.954 39.883 38.000 -0.118 0.000 1.230 173 I HN 0.257 nan 8.210 nan 0.000 0.447 174 N N 2.822 121.422 118.700 -0.166 0.000 2.530 174 N HA 0.120 4.928 4.740 0.112 0.000 0.273 174 N C 0.472 175.872 175.510 -0.183 0.000 1.173 174 N CA -0.131 52.808 53.050 -0.186 0.000 0.967 174 N CB 1.420 39.803 38.487 -0.173 0.000 1.109 174 N HN 0.705 nan 8.380 nan 0.000 0.453 175 E N 2.128 122.216 120.200 -0.187 0.000 2.049 175 E HA -0.183 4.234 4.350 0.112 0.000 0.198 175 E C -0.779 175.762 176.600 -0.098 0.000 1.007 175 E CA 1.399 57.715 56.400 -0.139 0.000 0.809 175 E CB -0.590 29.018 29.700 -0.154 0.000 0.749 175 E HN 0.582 nan 8.360 nan 0.000 0.450 176 P HA -0.131 nan 4.420 nan 0.000 0.217 176 P C 1.213 178.475 177.300 -0.064 0.000 1.150 176 P CA 1.482 64.554 63.100 -0.046 0.000 0.832 176 P CB -0.052 31.630 31.700 -0.030 0.000 0.787 177 T N 0.487 114.932 114.554 -0.183 0.000 2.708 177 T HA -0.097 4.320 4.350 0.112 0.000 0.266 177 T C 2.120 176.645 174.700 -0.291 0.000 1.037 177 T CA 1.786 63.627 62.100 -0.432 0.000 1.146 177 T CB -0.965 67.487 68.868 -0.694 0.000 0.865 177 T HN 0.085 nan 8.240 nan 0.000 0.435 178 A N 1.681 124.391 122.820 -0.183 0.000 1.892 178 A HA -0.017 4.370 4.320 0.112 0.000 0.218 178 A C 2.660 180.250 177.584 0.010 0.000 1.188 178 A CA 2.156 54.145 52.037 -0.080 0.000 0.631 178 A CB -1.225 17.739 19.000 -0.061 0.000 0.822 178 A HN 0.537 nan 8.150 nan 0.000 0.447 179 A N -0.437 122.402 122.820 0.032 0.000 1.933 179 A HA 0.169 4.556 4.320 0.112 0.000 0.218 179 A C 2.500 180.206 177.584 0.202 0.000 1.175 179 A CA 2.112 54.217 52.037 0.114 0.000 0.628 179 A CB -0.968 18.100 19.000 0.113 0.000 0.814 179 A HN 1.107 nan 8.150 nan 0.000 0.444 180 A N 0.007 122.931 122.820 0.174 0.000 1.902 180 A HA -0.074 4.313 4.320 0.112 0.000 0.217 180 A C 2.096 179.844 177.584 0.272 0.000 1.181 180 A CA 1.475 53.667 52.037 0.259 0.000 0.623 180 A CB -0.615 18.619 19.000 0.391 0.000 0.818 180 A HN 0.487 nan 8.150 nan 0.000 0.443 181 I N -0.086 120.616 120.570 0.220 0.000 2.264 181 I HA -0.319 3.918 4.170 0.112 0.000 0.248 181 I C 2.939 179.139 176.117 0.139 0.000 1.111 181 I CA 1.042 62.449 61.300 0.177 0.000 1.382 181 I CB -0.303 37.751 38.000 0.090 0.000 1.060 181 I HN 0.370 nan 8.210 nan 0.000 0.418 182 A N -0.003 122.885 122.820 0.114 0.000 1.940 182 A HA -0.232 4.155 4.320 0.112 0.000 0.219 182 A C 1.920 179.380 177.584 -0.207 0.000 1.176 182 A CA 1.606 53.645 52.037 0.002 0.000 0.631 182 A CB -0.887 17.999 19.000 -0.190 0.000 0.814 182 A HN 0.490 nan 8.150 nan 0.000 0.446 183 Y N -0.638 119.638 120.300 -0.040 0.000 2.490 183 Y HA 0.333 4.950 4.550 0.111 0.000 0.281 183 Y C 1.763 177.665 175.900 0.005 0.000 1.174 183 Y CA 0.249 58.321 58.100 -0.046 0.000 1.295 183 Y CB -0.095 38.340 38.460 -0.042 0.000 1.062 183 Y HN 0.451 nan 8.280 nan 0.000 0.522 184 G N 0.452 109.336 108.800 0.140 0.000 2.198 184 G HA2 -0.308 3.719 3.960 0.112 0.000 0.260 184 G HA3 -0.308 3.719 3.960 0.112 0.000 0.260 184 G C 0.909 175.863 174.900 0.090 0.000 1.025 184 G CA 0.616 45.777 45.100 0.102 0.000 0.769 184 G HN 0.481 nan 8.290 nan 0.000 0.507 185 L N 0.340 121.632 121.223 0.116 0.000 2.217 185 L HA 0.043 4.451 4.340 0.112 0.000 0.211 185 L C 2.401 179.256 176.870 -0.026 0.000 1.107 185 L CA 1.416 56.287 54.840 0.052 0.000 0.783 185 L CB -0.278 41.822 42.059 0.069 0.000 0.919 185 L HN 0.466 nan 8.230 nan 0.000 0.442 186 D N -0.323 120.081 120.400 0.007 0.000 2.336 186 D HA -0.120 4.587 4.640 0.112 0.000 0.229 186 D C 1.384 177.656 176.300 -0.048 0.000 1.061 186 D CA 0.459 54.405 54.000 -0.089 0.000 0.875 186 D CB 0.006 40.822 40.800 0.027 0.000 0.904 186 D HN 0.248 nan 8.370 nan 0.000 0.525 187 K N -0.052 120.337 120.400 -0.018 0.000 2.367 187 K HA 0.107 4.495 4.320 0.112 0.000 0.194 187 K C 0.535 177.118 176.600 -0.029 0.000 1.027 187 K CA -0.074 56.205 56.287 -0.013 0.000 1.075 187 K CB 0.648 33.152 32.500 0.008 0.000 0.845 187 K HN 0.014 nan 8.250 nan 0.000 0.529 188 K N 1.126 121.497 120.400 -0.048 0.000 2.202 188 K HA 0.246 4.633 4.320 0.112 0.000 0.264 188 K C -0.376 176.183 176.600 -0.069 0.000 1.010 188 K CA -0.239 56.014 56.287 -0.057 0.000 0.940 188 K CB 1.397 33.854 32.500 -0.072 0.000 0.983 188 K HN -0.218 nan 8.250 nan 0.000 0.475 189 V N 0.648 120.526 119.914 -0.059 0.000 3.001 189 V HA 0.707 4.894 4.120 0.112 0.000 0.314 189 V C 0.442 176.501 176.094 -0.059 0.000 1.099 189 V CA 0.046 62.313 62.300 -0.055 0.000 0.989 189 V CB 1.477 33.277 31.823 -0.037 0.000 1.040 189 V HN 1.095 nan 8.190 nan 0.000 0.434 190 G N 1.616 110.383 108.800 -0.055 0.000 2.466 190 G HA2 0.278 4.306 3.960 0.112 0.000 0.218 190 G HA3 0.278 4.306 3.960 0.112 0.000 0.218 190 G C 0.197 175.059 174.900 -0.064 0.000 1.237 190 G CA 0.035 45.105 45.100 -0.051 0.000 0.954 190 G HN 1.913 nan 8.290 nan 0.000 0.580 191 A N 0.673 123.456 122.820 -0.062 0.000 2.587 191 A HA 0.481 4.869 4.320 0.112 0.000 0.233 191 A C 1.007 178.524 177.584 -0.112 0.000 1.049 191 A CA 1.416 53.412 52.037 -0.068 0.000 0.754 191 A CB -0.389 18.579 19.000 -0.053 0.000 0.977 191 A HN 1.759 nan 8.150 nan 0.000 0.509 192 E N 1.960 122.103 120.200 -0.095 0.000 2.437 192 E HA 0.295 4.712 4.350 0.112 0.000 0.263 192 E C -0.329 176.147 176.600 -0.206 0.000 1.030 192 E CA 0.138 56.466 56.400 -0.120 0.000 0.934 192 E CB 0.474 30.135 29.700 -0.065 0.000 0.943 192 E HN 0.577 nan 8.360 nan 0.000 0.444 193 R N 2.290 122.646 120.500 -0.240 0.000 2.686 193 R HA 0.315 4.722 4.340 0.112 0.000 0.286 193 R C -0.998 175.268 176.300 -0.057 0.000 0.969 193 R CA -0.856 55.014 56.100 -0.384 0.000 0.898 193 R CB 1.680 31.715 30.300 -0.442 0.000 1.183 193 R HN 0.617 nan 8.270 nan 0.000 0.456 194 N N 0.689 119.527 118.700 0.230 0.000 2.426 194 N HA 0.351 5.158 4.740 0.112 0.000 0.275 194 N C -1.194 174.405 175.510 0.148 0.000 1.019 194 N CA -0.504 52.660 53.050 0.190 0.000 0.941 194 N CB 2.000 40.613 38.487 0.210 0.000 1.123 194 N HN 0.070 nan 8.380 nan 0.000 0.486 195 V N 2.892 122.860 119.914 0.089 0.000 2.540 195 V HA 0.383 4.570 4.120 0.112 0.000 0.302 195 V C -0.487 175.646 176.094 0.066 0.000 1.035 195 V CA -0.817 61.519 62.300 0.060 0.000 0.873 195 V CB 1.800 33.658 31.823 0.058 0.000 0.992 195 V HN 0.525 nan 8.190 nan 0.000 0.428 196 L N 5.841 127.084 121.223 0.033 0.000 2.305 196 L HA 0.624 5.031 4.340 0.112 0.000 0.284 196 L C -0.944 175.960 176.870 0.058 0.000 1.013 196 L CA -0.406 54.475 54.840 0.068 0.000 0.819 196 L CB 1.032 43.159 42.059 0.113 0.000 1.227 196 L HN 0.450 nan 8.230 nan 0.000 0.417 197 I N 5.395 126.014 120.570 0.082 0.000 2.321 197 I HA 0.221 4.458 4.170 0.112 0.000 0.291 197 I C -0.648 175.553 176.117 0.141 0.000 0.998 197 I CA -0.195 61.159 61.300 0.089 0.000 1.227 197 I CB 1.003 39.035 38.000 0.054 0.000 1.368 197 I HN 0.515 nan 8.210 nan 0.000 0.466 198 F N 6.502 126.477 119.950 0.041 0.000 2.347 198 F HA 0.384 4.977 4.527 0.110 0.000 0.366 198 F C -0.277 175.611 175.800 0.146 0.000 1.107 198 F CA -0.501 57.567 58.000 0.113 0.000 1.058 198 F CB 0.633 39.718 39.000 0.143 0.000 1.236 198 F HN 0.379 nan 8.300 nan 0.000 0.456 199 D N 6.991 127.379 120.400 -0.021 0.000 2.446 199 D HA 0.211 4.918 4.640 0.112 0.000 0.251 199 D C -1.738 174.644 176.300 0.137 0.000 1.137 199 D CA -0.310 53.734 54.000 0.073 0.000 0.890 199 D CB 1.162 41.972 40.800 0.018 0.000 1.071 199 D HN 0.510 nan 8.370 nan 0.000 0.528 200 L N 4.162 125.513 121.223 0.214 0.000 2.295 200 L HA 0.717 5.124 4.340 0.112 0.000 0.281 200 L C 0.393 177.375 176.870 0.186 0.000 1.018 200 L CA -0.151 54.831 54.840 0.238 0.000 0.841 200 L CB 1.287 43.462 42.059 0.194 0.000 1.218 200 L HN 0.371 nan 8.230 nan 0.000 0.424 201 G N 2.330 111.223 108.800 0.154 0.000 2.940 201 G HA2 0.425 4.453 3.960 0.112 0.000 0.164 201 G HA3 0.425 4.453 3.960 0.112 0.000 0.164 201 G C 0.614 175.583 174.900 0.114 0.000 1.326 201 G CA -0.047 45.129 45.100 0.126 0.000 1.020 201 G HN 0.668 nan 8.290 nan 0.000 0.586 202 G N -1.273 107.606 108.800 0.131 0.000 2.494 202 G HA2 0.332 4.360 3.960 0.112 0.000 0.216 202 G HA3 0.332 4.360 3.960 0.112 0.000 0.216 202 G C 1.137 176.084 174.900 0.079 0.000 1.140 202 G CA 1.452 46.631 45.100 0.133 0.000 0.801 202 G HN 1.063 nan 8.290 nan 0.000 0.536 203 G N -0.852 108.000 108.800 0.086 0.000 2.663 203 G HA2 0.365 4.392 3.960 0.112 0.000 0.200 203 G HA3 0.365 4.392 3.960 0.112 0.000 0.200 203 G C 0.433 175.353 174.900 0.033 0.000 1.114 203 G CA 0.960 46.098 45.100 0.063 0.000 0.861 203 G HN 0.688 nan 8.290 nan 0.000 0.702 204 T N -2.096 112.497 114.554 0.064 0.000 2.906 204 T HA 0.677 5.095 4.350 0.112 0.000 0.295 204 T C -1.733 173.061 174.700 0.157 0.000 1.061 204 T CA -0.915 61.232 62.100 0.078 0.000 1.000 204 T CB 2.697 71.612 68.868 0.078 0.000 1.103 204 T HN 0.167 nan 8.240 nan 0.000 0.486 205 F N 1.780 121.706 119.950 -0.040 0.000 2.460 205 F HA 0.602 5.199 4.527 0.116 0.000 0.341 205 F C -1.503 174.242 175.800 -0.092 0.000 1.130 205 F CA -1.527 56.419 58.000 -0.089 0.000 0.962 205 F CB 1.343 40.286 39.000 -0.096 0.000 1.171 205 F HN 0.624 nan 8.300 nan 0.000 0.436 206 D N 5.900 126.027 120.400 -0.456 0.000 2.502 206 D HA 0.422 5.129 4.640 0.112 0.000 0.249 206 D C -1.063 174.872 176.300 -0.608 0.000 1.092 206 D CA -0.193 53.539 54.000 -0.447 0.000 0.839 206 D CB 2.930 43.659 40.800 -0.120 0.000 1.264 206 D HN 0.239 nan 8.370 nan 0.000 0.511 207 V N 1.791 121.358 119.914 -0.578 0.000 2.417 207 V HA 0.438 4.625 4.120 0.112 0.000 0.291 207 V C -0.042 175.972 176.094 -0.133 0.000 1.024 207 V CA -0.387 61.709 62.300 -0.340 0.000 0.861 207 V CB 1.661 33.291 31.823 -0.323 0.000 0.985 207 V HN 0.479 nan 8.190 nan 0.000 0.436 208 S N 5.460 121.134 115.700 -0.043 0.000 2.521 208 S HA 0.704 5.241 4.470 0.112 0.000 0.295 208 S C -0.609 174.021 174.600 0.050 0.000 1.098 208 S CA -0.501 57.703 58.200 0.007 0.000 0.999 208 S CB 1.800 65.005 63.200 0.009 0.000 1.034 208 S HN 0.536 nan 8.310 nan 0.000 0.483 209 I N 3.329 123.937 120.570 0.064 0.000 2.355 209 I HA 0.385 4.622 4.170 0.112 0.000 0.288 209 I C -0.935 175.238 176.117 0.093 0.000 0.999 209 I CA -0.517 60.835 61.300 0.087 0.000 1.163 209 I CB 0.971 39.028 38.000 0.094 0.000 1.316 209 I HN 0.331 nan 8.210 nan 0.000 0.454 210 L N 5.747 127.037 121.223 0.111 0.000 2.325 210 L HA 0.565 4.972 4.340 0.112 0.000 0.278 210 L C -0.149 176.778 176.870 0.096 0.000 1.023 210 L CA -0.590 54.335 54.840 0.142 0.000 0.811 210 L CB 1.837 44.041 42.059 0.242 0.000 1.249 210 L HN 0.470 nan 8.230 nan 0.000 0.431 211 T N 3.682 118.279 114.554 0.071 0.000 2.794 211 T HA 0.659 5.076 4.350 0.112 0.000 0.280 211 T C -0.183 174.468 174.700 -0.081 0.000 0.987 211 T CA -0.249 61.856 62.100 0.009 0.000 0.993 211 T CB 1.160 70.040 68.868 0.019 0.000 0.939 211 T HN 0.288 nan 8.240 nan 0.000 0.449 212 I N 2.517 122.983 120.570 -0.174 0.000 2.436 212 I HA 0.510 4.747 4.170 0.112 0.000 0.289 212 I C -0.048 175.925 176.117 -0.239 0.000 1.010 212 I CA -0.662 60.429 61.300 -0.348 0.000 1.098 212 I CB 1.998 39.675 38.000 -0.538 0.000 1.266 212 I HN 0.536 nan 8.210 nan 0.000 0.434 213 E N 5.520 125.593 120.200 -0.212 0.000 2.281 213 E HA 0.211 4.628 4.350 0.112 0.000 0.266 213 E C -1.332 175.193 176.600 -0.125 0.000 0.893 213 E CA -0.470 55.844 56.400 -0.143 0.000 0.798 213 E CB 1.081 30.725 29.700 -0.093 0.000 1.245 213 E HN 0.639 nan 8.360 nan 0.000 0.410 214 D N 3.282 123.615 120.400 -0.112 0.000 2.772 214 D HA -0.197 4.510 4.640 0.112 0.000 0.233 214 D C 0.720 176.969 176.300 -0.085 0.000 1.143 214 D CA 1.773 55.724 54.000 -0.081 0.000 0.700 214 D CB -1.369 39.399 40.800 -0.054 0.000 1.076 214 D HN 0.976 nan 8.370 nan 0.000 0.430 215 G N -1.271 107.447 108.800 -0.137 0.000 2.184 215 G HA2 -0.314 3.714 3.960 0.112 0.000 0.264 215 G HA3 -0.314 3.714 3.960 0.112 0.000 0.264 215 G C 0.279 175.110 174.900 -0.115 0.000 0.975 215 G CA 0.353 45.375 45.100 -0.131 0.000 0.642 215 G HN 0.502 nan 8.290 nan 0.000 0.536 216 I N 0.776 121.265 120.570 -0.134 0.000 2.331 216 I HA 0.539 4.776 4.170 0.112 0.000 0.292 216 I C 0.300 176.341 176.117 -0.126 0.000 0.998 216 I CA -1.238 60.036 61.300 -0.044 0.000 1.267 216 I CB 0.540 38.533 38.000 -0.012 0.000 1.386 216 I HN -0.071 nan 8.210 nan 0.000 0.476 217 F N 4.082 124.032 119.950 -0.000 0.000 2.379 217 F HA 0.412 5.006 4.527 0.112 0.000 0.332 217 F C 0.713 176.517 175.800 0.007 0.000 1.096 217 F CA -0.341 57.660 58.000 0.003 0.000 1.105 217 F CB 1.156 40.158 39.000 0.003 0.000 1.189 217 F HN 0.434 nan 8.300 nan 0.000 0.515 218 E N 1.618 121.936 120.200 0.198 0.000 2.263 218 E HA 0.407 4.825 4.350 0.112 0.000 0.268 218 E C -1.782 174.899 176.600 0.135 0.000 0.884 218 E CA -0.623 55.856 56.400 0.132 0.000 0.766 218 E CB 1.943 31.687 29.700 0.074 0.000 1.196 218 E HN 0.376 nan 8.360 nan 0.000 0.416 219 V N 6.349 126.329 119.914 0.109 0.000 2.387 219 V HA 0.083 4.270 4.120 0.112 0.000 0.260 219 V C 1.136 177.274 176.094 0.072 0.000 1.054 219 V CA -0.158 62.196 62.300 0.089 0.000 0.967 219 V CB 0.860 32.721 31.823 0.064 0.000 1.036 219 V HN 0.648 nan 8.190 nan 0.000 0.481 220 K N 2.728 123.172 120.400 0.072 0.000 2.098 220 K HA 0.107 4.494 4.320 0.112 0.000 0.203 220 K C 0.833 177.465 176.600 0.055 0.000 1.051 220 K CA 0.895 57.219 56.287 0.061 0.000 0.957 220 K CB 0.322 32.861 32.500 0.064 0.000 0.738 220 K HN 0.789 nan 8.250 nan 0.000 0.447 221 S N -0.356 115.377 115.700 0.055 0.000 2.570 221 S HA 0.453 4.991 4.470 0.112 0.000 0.270 221 S C -0.622 174.001 174.600 0.038 0.000 1.149 221 S CA -0.859 57.367 58.200 0.045 0.000 0.837 221 S CB 2.167 65.393 63.200 0.043 0.000 1.124 221 S HN 0.133 nan 8.310 nan 0.000 0.465 222 T N -1.178 113.393 114.554 0.028 0.000 2.900 222 T HA 0.935 5.352 4.350 0.112 0.000 0.295 222 T C -0.294 174.389 174.700 -0.029 0.000 1.044 222 T CA -0.399 61.707 62.100 0.011 0.000 0.995 222 T CB 1.287 70.191 68.868 0.060 0.000 1.072 222 T HN 1.834 nan 8.240 nan 0.000 0.473 223 A N 0.686 123.454 122.820 -0.088 0.000 2.567 223 A HA 1.100 5.487 4.320 0.112 0.000 0.289 223 A C 0.224 177.656 177.584 -0.253 0.000 1.177 223 A CA -0.275 51.684 52.037 -0.129 0.000 0.694 223 A CB 1.141 20.083 19.000 -0.097 0.000 1.292 223 A HN 2.328 nan 8.150 nan 0.000 0.425 224 G N -0.794 107.861 108.800 -0.242 0.000 2.260 224 G HA2 0.442 4.469 3.960 0.112 0.000 0.250 224 G HA3 0.442 4.469 3.960 0.112 0.000 0.250 224 G C -2.179 172.674 174.900 -0.079 0.000 1.340 224 G CA 0.238 45.133 45.100 -0.342 0.000 1.056 224 G HN 1.259 nan 8.290 nan 0.000 0.471 225 D N -0.376 120.026 120.400 0.004 0.000 2.613 225 D HA 0.488 5.195 4.640 0.112 0.000 0.230 225 D C 1.429 177.755 176.300 0.044 0.000 1.365 225 D CA 0.475 54.520 54.000 0.076 0.000 0.976 225 D CB 1.287 42.197 40.800 0.184 0.000 1.415 225 D HN 0.727 nan 8.370 nan 0.000 0.589 226 T N -0.086 114.452 114.554 -0.027 0.000 3.113 226 T HA -0.044 4.374 4.350 0.112 0.000 0.263 226 T C 0.753 175.270 174.700 -0.304 0.000 1.143 226 T CA 0.866 62.888 62.100 -0.130 0.000 1.090 226 T CB -0.149 68.613 68.868 -0.177 0.000 0.922 226 T HN 0.436 nan 8.240 nan 0.000 0.521 227 H N 0.129 119.217 119.070 0.029 0.000 2.587 227 H HA 0.451 5.073 4.556 0.111 0.000 0.245 227 H C -0.642 174.678 175.328 -0.013 0.000 1.238 227 H CA -0.449 55.599 56.048 0.000 0.000 0.963 227 H CB 0.414 30.155 29.762 -0.035 0.000 1.904 227 H HN 0.272 nan 8.280 nan 0.000 0.584 228 L N 0.834 122.099 121.223 0.069 0.000 2.438 228 L HA 0.655 5.063 4.340 0.112 0.000 0.270 228 L C -0.551 176.295 176.870 -0.041 0.000 0.972 228 L CA -0.187 54.661 54.840 0.014 0.000 0.831 228 L CB 1.812 43.917 42.059 0.078 0.000 1.273 228 L HN 0.482 nan 8.230 nan 0.000 0.405 229 G N 1.874 110.537 108.800 -0.229 0.000 2.490 229 G HA2 0.344 4.371 3.960 0.112 0.000 0.308 229 G HA3 0.344 4.371 3.960 0.112 0.000 0.308 229 G C 0.419 174.913 174.900 -0.676 0.000 1.286 229 G CA 0.053 44.992 45.100 -0.269 0.000 0.825 229 G HN 0.667 nan 8.290 nan 0.000 0.479 230 G N -0.454 108.143 108.800 -0.339 0.000 2.469 230 G HA2 -0.149 3.878 3.960 0.112 0.000 0.220 230 G HA3 -0.149 3.878 3.960 0.112 0.000 0.220 230 G C 1.342 176.147 174.900 -0.159 0.000 1.136 230 G CA 1.895 46.879 45.100 -0.194 0.000 0.759 230 G HN 0.774 nan 8.290 nan 0.000 0.562 231 E N 1.001 121.136 120.200 -0.108 0.000 2.118 231 E HA -0.153 4.264 4.350 0.112 0.000 0.195 231 E C 1.876 178.435 176.600 -0.068 0.000 0.992 231 E CA 1.663 58.046 56.400 -0.029 0.000 0.804 231 E CB -0.218 29.487 29.700 0.009 0.000 0.741 231 E HN 0.434 nan 8.360 nan 0.000 0.458 232 D N -0.605 119.659 120.400 -0.227 0.000 2.178 232 D HA -0.130 4.577 4.640 0.112 0.000 0.202 232 D C 1.604 177.894 176.300 -0.017 0.000 0.974 232 D CA 0.834 54.731 54.000 -0.171 0.000 0.841 232 D CB -0.178 40.478 40.800 -0.240 0.000 0.953 232 D HN 0.301 nan 8.370 nan 0.000 0.478 233 F N 1.998 122.013 119.950 0.110 0.000 2.186 233 F HA -0.064 4.532 4.527 0.115 0.000 0.299 233 F C 2.122 178.052 175.800 0.216 0.000 1.090 233 F CA 0.344 58.429 58.000 0.143 0.000 1.307 233 F CB -1.004 38.191 39.000 0.326 0.000 1.019 233 F HN -0.161 nan 8.300 nan 0.000 0.489 234 D N 0.285 120.886 120.400 0.335 0.000 2.104 234 D HA -0.173 4.534 4.640 0.112 0.000 0.194 234 D C 1.910 178.325 176.300 0.192 0.000 0.994 234 D CA 1.220 55.373 54.000 0.255 0.000 0.830 234 D CB -0.594 40.308 40.800 0.170 0.000 0.959 234 D HN 0.175 nan 8.370 nan 0.000 0.452 235 N N 0.587 119.363 118.700 0.128 0.000 2.166 235 N HA -0.093 4.714 4.740 0.112 0.000 0.186 235 N C 1.748 177.306 175.510 0.079 0.000 1.019 235 N CA 0.546 53.648 53.050 0.086 0.000 0.856 235 N CB -0.054 38.459 38.487 0.045 0.000 0.993 235 N HN 0.138 nan 8.380 nan 0.000 0.426 236 R N 0.550 121.098 120.500 0.081 0.000 2.096 236 R HA 0.041 4.448 4.340 0.112 0.000 0.235 236 R C 2.133 178.451 176.300 0.030 0.000 1.127 236 R CA 0.759 56.875 56.100 0.027 0.000 0.968 236 R CB -0.498 29.784 30.300 -0.031 0.000 0.861 236 R HN 0.409 nan 8.270 nan 0.000 0.440 237 M N -0.132 119.534 119.600 0.109 0.000 2.132 237 M HA -0.114 4.433 4.480 0.112 0.000 0.263 237 M C 2.354 178.729 176.300 0.125 0.000 1.065 237 M CA 1.213 56.575 55.300 0.103 0.000 1.122 237 M CB -0.372 32.401 32.600 0.289 0.000 1.365 237 M HN -0.153 nan 8.290 nan 0.000 0.411 238 V N 1.427 121.452 119.914 0.185 0.000 2.252 238 V HA -0.328 3.859 4.120 0.112 0.000 0.249 238 V C 1.709 177.872 176.094 0.114 0.000 1.056 238 V CA 2.428 64.838 62.300 0.184 0.000 1.022 238 V CB -1.055 30.841 31.823 0.121 0.000 0.641 238 V HN 0.534 nan 8.190 nan 0.000 0.445 239 N N -0.947 117.792 118.700 0.066 0.000 2.166 239 N HA -0.226 4.581 4.740 0.112 0.000 0.186 239 N C 1.881 177.413 175.510 0.038 0.000 1.019 239 N CA 1.310 54.382 53.050 0.037 0.000 0.856 239 N CB -0.310 38.190 38.487 0.022 0.000 0.993 239 N HN 0.627 nan 8.380 nan 0.000 0.426 240 H N 0.043 119.046 119.070 -0.111 0.000 2.319 240 H HA -0.113 4.496 4.556 0.089 0.000 0.297 240 H C 1.224 176.471 175.328 -0.136 0.000 1.097 240 H CA 1.752 57.676 56.048 -0.207 0.000 1.285 240 H CB -0.197 29.313 29.762 -0.421 0.000 1.368 240 H HN 0.180 nan 8.280 nan 0.000 0.495 241 F N -0.449 119.539 119.950 0.063 0.000 2.416 241 F HA 0.068 4.636 4.527 0.069 0.000 0.296 241 F C 2.392 178.146 175.800 -0.077 0.000 1.099 241 F CA 0.366 58.391 58.000 0.041 0.000 1.427 241 F CB -0.421 38.715 39.000 0.226 0.000 1.079 241 F HN 0.189 nan 8.300 nan 0.000 0.536 242 I N -0.205 120.405 120.570 0.067 0.000 2.286 242 I HA -0.306 3.931 4.170 0.112 0.000 0.248 242 I C 2.593 178.722 176.117 0.019 0.000 1.115 242 I CA 1.193 62.477 61.300 -0.025 0.000 1.392 242 I CB -0.635 37.334 38.000 -0.052 0.000 1.065 242 I HN 0.097 nan 8.210 nan 0.000 0.418 243 A N 0.308 123.134 122.820 0.011 0.000 1.873 243 A HA -0.263 4.124 4.320 0.112 0.000 0.215 243 A C 2.299 179.903 177.584 0.032 0.000 1.186 243 A CA 1.847 53.889 52.037 0.008 0.000 0.616 243 A CB -0.665 18.325 19.000 -0.018 0.000 0.823 243 A HN 0.456 nan 8.150 nan 0.000 0.442 244 E N -1.371 118.852 120.200 0.039 0.000 2.085 244 E HA -0.230 4.188 4.350 0.112 0.000 0.194 244 E C 1.768 178.462 176.600 0.157 0.000 0.994 244 E CA 1.475 57.942 56.400 0.112 0.000 0.801 244 E CB -0.254 29.600 29.700 0.256 0.000 0.743 244 E HN 0.626 nan 8.360 nan 0.000 0.453 245 F N 1.252 121.201 119.950 -0.002 0.000 2.146 245 F HA -0.104 4.487 4.527 0.106 0.000 0.298 245 F C 2.348 178.184 175.800 0.059 0.000 1.096 245 F CA 1.428 59.432 58.000 0.007 0.000 1.275 245 F CB 0.041 38.880 39.000 -0.267 0.000 1.008 245 F HN -0.135 nan 8.300 nan 0.000 0.480 246 K N 0.024 120.561 120.400 0.229 0.000 2.097 246 K HA -0.189 4.198 4.320 0.112 0.000 0.206 246 K C 2.246 178.872 176.600 0.044 0.000 1.049 246 K CA 1.353 57.725 56.287 0.141 0.000 0.933 246 K CB -0.033 32.519 32.500 0.087 0.000 0.717 246 K HN 0.217 nan 8.250 nan 0.000 0.442 247 R N 0.162 120.667 120.500 0.007 0.000 2.073 247 R HA -0.003 4.404 4.340 0.112 0.000 0.229 247 R C 2.343 178.580 176.300 -0.106 0.000 1.120 247 R CA 0.988 57.070 56.100 -0.032 0.000 0.967 247 R CB 0.054 30.343 30.300 -0.018 0.000 0.862 247 R HN -0.023 nan 8.270 nan 0.000 0.436 248 K N -0.248 120.026 120.400 -0.209 0.000 2.057 248 K HA -0.114 4.274 4.320 0.112 0.000 0.206 248 K C 1.322 177.584 176.600 -0.563 0.000 1.050 248 K CA 1.656 57.667 56.287 -0.460 0.000 0.935 248 K CB -0.049 32.012 32.500 -0.733 0.000 0.715 248 K HN 0.429 nan 8.250 nan 0.000 0.439 249 H N -0.769 118.174 119.070 -0.211 0.000 2.755 249 H HA 0.246 4.868 4.556 0.111 0.000 0.273 249 H C -0.328 174.964 175.328 -0.060 0.000 1.055 249 H CA -0.244 55.681 56.048 -0.205 0.000 1.191 249 H CB 0.648 30.126 29.762 -0.473 0.000 1.536 249 H HN -0.006 nan 8.280 nan 0.000 0.529 250 K N 1.049 121.480 120.400 0.052 0.000 3.035 250 K HA -0.217 4.170 4.320 0.112 0.000 0.262 250 K C -0.872 175.810 176.600 0.137 0.000 1.024 250 K CA 0.675 57.008 56.287 0.077 0.000 0.748 250 K CB -0.835 31.696 32.500 0.052 0.000 1.247 250 K HN 0.384 nan 8.250 nan 0.000 0.482 251 K N 0.507 121.034 120.400 0.211 0.000 2.468 251 K HA 0.213 4.600 4.320 0.112 0.000 0.252 251 K C -1.254 175.490 176.600 0.240 0.000 0.932 251 K CA -0.967 55.502 56.287 0.304 0.000 0.794 251 K CB 1.775 34.596 32.500 0.535 0.000 1.241 251 K HN -0.030 nan 8.250 nan 0.000 0.428 252 D N 3.263 123.720 120.400 0.096 0.000 2.349 252 D HA 0.180 4.887 4.640 0.112 0.000 0.232 252 D C 0.733 176.811 176.300 -0.370 0.000 1.071 252 D CA -0.622 53.338 54.000 -0.067 0.000 0.832 252 D CB 0.940 41.721 40.800 -0.031 0.000 1.086 252 D HN 0.587 nan 8.370 nan 0.000 0.504 253 I N 0.625 120.862 120.570 -0.556 0.000 3.578 253 I HA 0.032 4.269 4.170 0.112 0.000 0.295 253 I C 1.272 177.105 176.117 -0.472 0.000 1.280 253 I CA -0.130 60.633 61.300 -0.896 0.000 1.347 253 I CB 0.146 37.557 38.000 -0.982 0.000 1.051 253 I HN 0.043 nan 8.210 nan 0.000 0.460 254 S N 1.732 117.264 115.700 -0.280 0.000 2.392 254 S HA -0.161 4.376 4.470 0.112 0.000 0.232 254 S C 1.710 176.239 174.600 -0.119 0.000 1.041 254 S CA 1.778 59.883 58.200 -0.158 0.000 1.026 254 S CB -0.278 62.864 63.200 -0.097 0.000 0.845 254 S HN 0.595 nan 8.310 nan 0.000 0.465 255 E N 0.763 120.894 120.200 -0.115 0.000 2.479 255 E HA 0.120 4.537 4.350 0.112 0.000 0.193 255 E C 0.260 176.839 176.600 -0.036 0.000 1.049 255 E CA -0.105 56.263 56.400 -0.054 0.000 0.870 255 E CB -0.139 29.547 29.700 -0.023 0.000 0.944 255 E HN 0.319 nan 8.360 nan 0.000 0.492 256 N N 2.027 120.678 118.700 -0.082 0.000 2.439 256 N HA 0.024 4.831 4.740 0.112 0.000 0.243 256 N C 0.725 176.216 175.510 -0.032 0.000 1.088 256 N CA 0.067 53.108 53.050 -0.015 0.000 0.940 256 N CB 0.649 39.165 38.487 0.049 0.000 1.180 256 N HN -0.025 nan 8.380 nan 0.000 0.505 257 K N 2.526 122.929 120.400 0.005 0.000 2.097 257 K HA -0.162 4.226 4.320 0.112 0.000 0.206 257 K C 1.794 178.402 176.600 0.015 0.000 1.049 257 K CA 0.992 57.287 56.287 0.013 0.000 0.933 257 K CB 0.189 32.711 32.500 0.038 0.000 0.717 257 K HN 0.474 nan 8.250 nan 0.000 0.442 258 R N 0.970 121.484 120.500 0.025 0.000 2.073 258 R HA -0.131 4.276 4.340 0.112 0.000 0.234 258 R C 2.249 178.550 176.300 0.001 0.000 1.134 258 R CA 1.450 57.565 56.100 0.025 0.000 0.952 258 R CB -0.230 30.091 30.300 0.036 0.000 0.850 258 R HN 0.186 nan 8.270 nan 0.000 0.433 259 A N 0.206 123.015 122.820 -0.018 0.000 1.902 259 A HA -0.101 4.286 4.320 0.112 0.000 0.217 259 A C 2.259 179.776 177.584 -0.111 0.000 1.181 259 A CA 1.621 53.612 52.037 -0.077 0.000 0.623 259 A CB -0.548 18.373 19.000 -0.132 0.000 0.818 259 A HN 0.236 nan 8.150 nan 0.000 0.443 260 V N -0.015 119.839 119.914 -0.100 0.000 2.343 260 V HA -0.269 3.918 4.120 0.112 0.000 0.247 260 V C 2.646 178.726 176.094 -0.023 0.000 1.051 260 V CA 2.269 64.524 62.300 -0.075 0.000 1.036 260 V CB -0.821 30.967 31.823 -0.059 0.000 0.654 260 V HN 0.525 nan 8.190 nan 0.000 0.451 261 R N -0.358 120.139 120.500 -0.006 0.000 2.075 261 R HA -0.062 4.346 4.340 0.112 0.000 0.232 261 R C 2.562 178.867 176.300 0.008 0.000 1.126 261 R CA 1.195 57.302 56.100 0.012 0.000 0.963 261 R CB -0.325 29.990 30.300 0.026 0.000 0.858 261 R HN 0.454 nan 8.270 nan 0.000 0.435 262 R N 0.459 120.959 120.500 0.000 0.000 2.081 262 R HA -0.141 4.266 4.340 0.112 0.000 0.235 262 R C 2.277 178.585 176.300 0.014 0.000 1.131 262 R CA 1.152 57.255 56.100 0.004 0.000 0.960 262 R CB -0.430 29.869 30.300 -0.002 0.000 0.856 262 R HN 0.115 nan 8.270 nan 0.000 0.436 263 L N 1.171 122.395 121.223 0.002 0.000 2.056 263 L HA -0.135 4.272 4.340 0.112 0.000 0.207 263 L C 2.387 179.310 176.870 0.087 0.000 1.078 263 L CA 1.688 56.550 54.840 0.038 0.000 0.749 263 L CB -0.455 41.599 42.059 -0.009 0.000 0.901 263 L HN -0.002 nan 8.230 nan 0.000 0.433 264 R N -1.187 119.354 120.500 0.068 0.000 2.091 264 R HA -0.165 4.242 4.340 0.112 0.000 0.238 264 R C 2.013 178.360 176.300 0.078 0.000 1.136 264 R CA 2.034 58.186 56.100 0.086 0.000 0.959 264 R CB -0.450 29.885 30.300 0.059 0.000 0.856 264 R HN 0.429 nan 8.270 nan 0.000 0.437 265 T N 0.635 115.217 114.554 0.046 0.000 2.684 265 T HA -0.169 4.248 4.350 0.112 0.000 0.267 265 T C 1.818 176.548 174.700 0.050 0.000 1.036 265 T CA 1.534 63.653 62.100 0.032 0.000 1.148 265 T CB -0.348 68.525 68.868 0.008 0.000 0.863 265 T HN 0.484 nan 8.240 nan 0.000 0.436 266 A N 0.479 123.335 122.820 0.060 0.000 1.933 266 A HA -0.119 4.268 4.320 0.112 0.000 0.218 266 A C 2.713 180.350 177.584 0.088 0.000 1.175 266 A CA 1.500 53.574 52.037 0.061 0.000 0.628 266 A CB -1.290 17.744 19.000 0.058 0.000 0.814 266 A HN 0.640 nan 8.150 nan 0.000 0.444 267 C N -0.928 118.459 119.300 0.144 0.000 2.429 267 C HA -0.079 4.448 4.460 0.112 0.000 0.277 267 C C 2.640 177.717 174.990 0.145 0.000 1.262 267 C CA 1.157 60.302 59.018 0.211 0.000 1.733 267 C CB -1.100 26.815 27.740 0.292 0.000 2.010 267 C HN 0.742 nan 8.230 nan 0.000 0.483 268 E N 0.709 120.979 120.200 0.116 0.000 2.077 268 E HA -0.239 4.178 4.350 0.112 0.000 0.193 268 E C 2.418 179.049 176.600 0.052 0.000 0.989 268 E CA 0.978 57.436 56.400 0.096 0.000 0.800 268 E CB -0.195 29.561 29.700 0.093 0.000 0.746 268 E HN 0.566 nan 8.360 nan 0.000 0.452 269 R N 0.116 120.641 120.500 0.043 0.000 2.073 269 R HA -0.137 4.270 4.340 0.112 0.000 0.234 269 R C 2.251 178.550 176.300 -0.002 0.000 1.134 269 R CA 1.433 57.544 56.100 0.019 0.000 0.952 269 R CB -0.292 30.020 30.300 0.020 0.000 0.850 269 R HN 0.159 nan 8.270 nan 0.000 0.433 270 A N 1.369 124.195 122.820 0.010 0.000 1.902 270 A HA -0.216 4.171 4.320 0.112 0.000 0.217 270 A C 2.095 179.620 177.584 -0.098 0.000 1.181 270 A CA 1.705 53.735 52.037 -0.010 0.000 0.623 270 A CB -0.584 18.447 19.000 0.052 0.000 0.818 270 A HN 0.439 nan 8.150 nan 0.000 0.443 271 K N -0.282 120.032 120.400 -0.143 0.000 2.044 271 K HA -0.216 4.171 4.320 0.112 0.000 0.210 271 K C 2.268 178.723 176.600 -0.241 0.000 1.049 271 K CA 1.694 57.763 56.287 -0.364 0.000 0.927 271 K CB -0.233 32.139 32.500 -0.212 0.000 0.713 271 K HN 0.472 nan 8.250 nan 0.000 0.443 272 R N -0.198 120.241 120.500 -0.102 0.000 2.083 272 R HA -0.094 4.313 4.340 0.112 0.000 0.237 272 R C 2.426 178.685 176.300 -0.070 0.000 1.137 272 R CA 1.989 58.050 56.100 -0.064 0.000 0.951 272 R CB -0.595 29.684 30.300 -0.034 0.000 0.851 272 R HN 0.276 nan 8.270 nan 0.000 0.434 273 T N 1.760 116.275 114.554 -0.066 0.000 2.720 273 T HA -0.102 4.315 4.350 0.112 0.000 0.268 273 T C 1.743 176.405 174.700 -0.063 0.000 1.037 273 T CA 1.078 63.147 62.100 -0.051 0.000 1.144 273 T CB -0.131 68.715 68.868 -0.037 0.000 0.864 273 T HN 0.160 nan 8.240 nan 0.000 0.444 274 L N 0.961 122.117 121.223 -0.112 0.000 2.456 274 L HA -0.002 4.405 4.340 0.112 0.000 0.224 274 L C 2.453 179.280 176.870 -0.071 0.000 1.148 274 L CA 0.471 55.244 54.840 -0.111 0.000 0.825 274 L CB -0.379 41.547 42.059 -0.222 0.000 0.937 274 L HN 0.204 nan 8.230 nan 0.000 0.450 275 S N -0.904 114.755 115.700 -0.068 0.000 2.489 275 S HA -0.072 4.465 4.470 0.112 0.000 0.228 275 S C 1.934 176.522 174.600 -0.020 0.000 0.995 275 S CA 1.190 59.371 58.200 -0.033 0.000 0.934 275 S CB 0.101 63.283 63.200 -0.029 0.000 0.771 275 S HN 0.645 nan 8.310 nan 0.000 0.522 276 S N -1.021 114.666 115.700 -0.022 0.000 2.593 276 S HA 0.330 4.867 4.470 0.112 0.000 0.235 276 S C 0.570 175.164 174.600 -0.010 0.000 1.059 276 S CA -0.473 57.719 58.200 -0.014 0.000 0.953 276 S CB 0.420 63.611 63.200 -0.015 0.000 0.897 276 S HN 0.134 nan 8.310 nan 0.000 0.507 277 S N 1.754 117.446 115.700 -0.012 0.000 2.664 277 S HA 0.550 5.087 4.470 0.112 0.000 0.304 277 S C 0.773 175.375 174.600 0.003 0.000 1.099 277 S CA -0.119 58.078 58.200 -0.005 0.000 1.003 277 S CB 1.710 64.906 63.200 -0.007 0.000 1.092 277 S HN 0.542 nan 8.310 nan 0.000 0.525 278 T N -1.276 113.285 114.554 0.011 0.000 3.086 278 T HA 0.186 4.604 4.350 0.112 0.000 0.250 278 T C 0.161 174.880 174.700 0.032 0.000 1.074 278 T CA -0.168 61.947 62.100 0.024 0.000 0.988 278 T CB -0.205 68.678 68.868 0.025 0.000 0.988 278 T HN 0.645 nan 8.240 nan 0.000 0.530 279 Q N 0.203 120.018 119.800 0.024 0.000 2.462 279 Q HA 0.761 5.168 4.340 0.112 0.000 0.285 279 Q C -1.955 174.057 176.000 0.021 0.000 1.035 279 Q CA -1.388 54.435 55.803 0.034 0.000 0.799 279 Q CB 1.989 30.749 28.738 0.037 0.000 1.452 279 Q HN 0.187 nan 8.270 nan 0.000 0.404 280 A N 0.787 123.626 122.820 0.033 0.000 2.486 280 A HA 0.741 5.128 4.320 0.112 0.000 0.300 280 A C -1.129 176.469 177.584 0.025 0.000 1.048 280 A CA -0.580 51.469 52.037 0.019 0.000 0.696 280 A CB 2.143 21.148 19.000 0.008 0.000 1.278 280 A HN 0.581 nan 8.150 nan 0.000 0.405 281 S N 0.723 116.422 115.700 -0.002 0.000 2.509 281 S HA 0.717 5.254 4.470 0.112 0.000 0.297 281 S C -0.511 174.061 174.600 -0.047 0.000 1.118 281 S CA -0.292 57.892 58.200 -0.027 0.000 1.074 281 S CB 0.918 64.099 63.200 -0.031 0.000 1.038 281 S HN 0.522 nan 8.310 nan 0.000 0.498 282 I N 2.443 122.948 120.570 -0.108 0.000 2.433 282 I HA 0.401 4.638 4.170 0.112 0.000 0.292 282 I C -0.679 175.390 176.117 -0.079 0.000 1.001 282 I CA -0.436 60.786 61.300 -0.130 0.000 1.119 282 I CB 1.873 39.711 38.000 -0.270 0.000 1.289 282 I HN 0.543 nan 8.210 nan 0.000 0.438 283 E N 7.009 127.229 120.200 0.034 0.000 2.255 283 E HA 0.546 4.964 4.350 0.112 0.000 0.256 283 E C -1.236 175.439 176.600 0.125 0.000 0.887 283 E CA -0.229 56.299 56.400 0.215 0.000 0.782 283 E CB 2.157 32.007 29.700 0.249 0.000 1.214 283 E HN 0.392 nan 8.360 nan 0.000 0.417 284 I N 2.399 122.985 120.570 0.027 0.000 2.418 284 I HA 0.279 4.516 4.170 0.112 0.000 0.287 284 I C -0.641 175.455 176.117 -0.035 0.000 1.008 284 I CA -1.066 60.251 61.300 0.029 0.000 1.104 284 I CB 1.550 39.597 38.000 0.078 0.000 1.264 284 I HN 0.300 nan 8.210 nan 0.000 0.438 285 D N 4.868 125.285 120.400 0.029 0.000 2.383 285 D HA 0.019 4.726 4.640 0.112 0.000 0.252 285 D C 0.669 176.974 176.300 0.010 0.000 1.166 285 D CA 0.466 54.483 54.000 0.028 0.000 0.879 285 D CB 1.230 42.066 40.800 0.060 0.000 1.164 285 D HN 0.601 nan 8.370 nan 0.000 0.462 286 S N 1.565 117.264 115.700 -0.002 0.000 3.484 286 S HA -0.218 4.319 4.470 0.112 0.000 0.384 286 S C 0.946 175.554 174.600 0.012 0.000 0.932 286 S CA -0.082 58.122 58.200 0.006 0.000 1.293 286 S CB -0.949 62.254 63.200 0.005 0.000 0.919 286 S HN 0.484 nan 8.310 nan 0.000 0.540 287 L N 2.086 123.325 121.223 0.025 0.000 2.056 287 L HA 0.309 4.716 4.340 0.112 0.000 0.207 287 L C 0.387 177.264 176.870 0.012 0.000 1.078 287 L CA 2.024 56.856 54.840 -0.013 0.000 0.749 287 L CB 0.006 42.022 42.059 -0.072 0.000 0.901 287 L HN 0.785 nan 8.230 nan 0.000 0.433 288 Y N -0.036 120.187 120.300 -0.128 0.000 2.348 288 Y HA 0.287 4.904 4.550 0.112 0.000 0.321 288 Y C -0.350 175.552 175.900 0.004 0.000 1.163 288 Y CA -1.510 56.518 58.100 -0.120 0.000 1.070 288 Y CB 0.662 38.934 38.460 -0.313 0.000 1.250 288 Y HN 0.320 nan 8.280 nan 0.000 0.425 289 E N 4.238 124.145 120.200 -0.489 0.000 2.228 289 E HA -0.252 4.165 4.350 0.112 0.000 0.213 289 E C 1.088 177.602 176.600 -0.144 0.000 1.282 289 E CA 1.155 57.332 56.400 -0.371 0.000 0.707 289 E CB -1.228 28.168 29.700 -0.505 0.000 1.150 289 E HN 1.315 nan 8.360 nan 0.000 0.362 290 G N -0.197 108.550 108.800 -0.087 0.000 2.184 290 G HA2 -0.338 3.689 3.960 0.112 0.000 0.264 290 G HA3 -0.338 3.689 3.960 0.112 0.000 0.264 290 G C 0.349 175.237 174.900 -0.021 0.000 0.975 290 G CA 0.374 45.449 45.100 -0.041 0.000 0.642 290 G HN 0.465 nan 8.290 nan 0.000 0.536 291 I N 2.005 122.573 120.570 -0.004 0.000 2.325 291 I HA 0.234 4.471 4.170 0.112 0.000 0.291 291 I C -0.345 175.774 176.117 0.003 0.000 1.019 291 I CA -0.817 60.462 61.300 -0.034 0.000 1.302 291 I CB 0.820 38.736 38.000 -0.141 0.000 1.401 291 I HN -0.042 nan 8.210 nan 0.000 0.485 292 D N 6.099 126.457 120.400 -0.069 0.000 2.389 292 D HA 0.106 4.813 4.640 0.112 0.000 0.247 292 D C -0.632 175.503 176.300 -0.275 0.000 1.128 292 D CA 0.309 54.175 54.000 -0.222 0.000 0.884 292 D CB 1.211 41.837 40.800 -0.290 0.000 1.194 292 D HN 0.184 nan 8.370 nan 0.000 0.441 293 F N 3.475 123.131 119.950 -0.490 0.000 2.402 293 F HA 0.307 4.902 4.527 0.113 0.000 0.355 293 F C -1.451 174.057 175.800 -0.486 0.000 1.123 293 F CA -0.910 56.925 58.000 -0.275 0.000 1.021 293 F CB 0.383 39.410 39.000 0.044 0.000 1.160 293 F HN 0.108 nan 8.300 nan 0.000 0.451 294 Y N 3.598 123.660 120.300 -0.397 0.000 2.391 294 Y HA 0.663 5.275 4.550 0.105 0.000 0.341 294 Y C 0.329 175.849 175.900 -0.633 0.000 0.965 294 Y CA -0.973 56.857 58.100 -0.449 0.000 1.067 294 Y CB 2.031 40.382 38.460 -0.182 0.000 1.199 294 Y HN 0.637 nan 8.280 nan 0.000 0.450 295 T N 0.572 114.855 114.554 -0.452 0.000 2.693 295 T HA 0.633 5.051 4.350 0.112 0.000 0.304 295 T C -1.620 172.973 174.700 -0.178 0.000 1.471 295 T CA -0.565 61.324 62.100 -0.351 0.000 0.993 295 T CB 1.517 70.059 68.868 -0.543 0.000 1.554 295 T HN 0.549 nan 8.240 nan 0.000 0.496 296 S N 0.541 116.228 115.700 -0.021 0.000 2.570 296 S HA 0.888 5.425 4.470 0.112 0.000 0.286 296 S C -1.572 173.161 174.600 0.222 0.000 1.099 296 S CA -0.701 57.537 58.200 0.063 0.000 0.913 296 S CB 1.166 64.397 63.200 0.052 0.000 1.085 296 S HN 0.728 nan 8.310 nan 0.000 0.480 297 I N 2.657 123.363 120.570 0.227 0.000 2.722 297 I HA 0.516 4.753 4.170 0.112 0.000 0.295 297 I C -0.266 175.949 176.117 0.165 0.000 1.161 297 I CA -0.383 61.085 61.300 0.279 0.000 1.032 297 I CB 2.329 40.598 38.000 0.449 0.000 1.244 297 I HN 0.829 nan 8.210 nan 0.000 0.421 298 T N 2.649 117.287 114.554 0.140 0.000 2.918 298 T HA 0.358 4.775 4.350 0.112 0.000 0.283 298 T C 1.030 175.805 174.700 0.124 0.000 1.001 298 T CA -0.508 61.654 62.100 0.103 0.000 1.041 298 T CB 1.743 70.659 68.868 0.081 0.000 1.028 298 T HN 0.802 nan 8.240 nan 0.000 0.511 299 R N 0.681 121.246 120.500 0.107 0.000 2.091 299 R HA -0.095 4.312 4.340 0.112 0.000 0.238 299 R C 2.477 178.881 176.300 0.172 0.000 1.136 299 R CA 1.577 57.769 56.100 0.153 0.000 0.959 299 R CB -1.049 29.314 30.300 0.105 0.000 0.856 299 R HN 0.846 nan 8.270 nan 0.000 0.437 300 A N 1.071 123.951 122.820 0.100 0.000 1.892 300 A HA -0.248 4.139 4.320 0.112 0.000 0.218 300 A C 2.198 179.804 177.584 0.037 0.000 1.188 300 A CA 1.854 53.928 52.037 0.061 0.000 0.631 300 A CB -0.576 18.447 19.000 0.039 0.000 0.822 300 A HN 0.332 nan 8.150 nan 0.000 0.447 301 R N -1.327 119.198 120.500 0.042 0.000 2.075 301 R HA -0.085 4.322 4.340 0.112 0.000 0.232 301 R C 1.808 178.078 176.300 -0.050 0.000 1.126 301 R CA 1.716 57.800 56.100 -0.028 0.000 0.963 301 R CB -0.816 29.471 30.300 -0.022 0.000 0.858 301 R HN 0.530 nan 8.270 nan 0.000 0.435 302 F N 1.455 121.355 119.950 -0.083 0.000 2.095 302 F HA -0.154 4.423 4.527 0.084 0.000 0.298 302 F C 1.664 177.403 175.800 -0.101 0.000 1.104 302 F CA 2.009 59.965 58.000 -0.074 0.000 1.232 302 F CB -0.307 38.705 39.000 0.019 0.000 0.987 302 F HN 0.118 nan 8.300 nan 0.000 0.475 303 E N 0.019 120.129 120.200 -0.150 0.000 2.085 303 E HA -0.242 4.176 4.350 0.112 0.000 0.194 303 E C 2.093 178.490 176.600 -0.339 0.000 0.994 303 E CA 1.730 58.000 56.400 -0.217 0.000 0.801 303 E CB -0.260 29.465 29.700 0.042 0.000 0.743 303 E HN 0.590 nan 8.360 nan 0.000 0.453 304 E N 0.617 120.679 120.200 -0.230 0.000 2.077 304 E HA -0.167 4.250 4.350 0.112 0.000 0.193 304 E C 2.114 178.535 176.600 -0.298 0.000 0.989 304 E CA 0.780 57.050 56.400 -0.217 0.000 0.800 304 E CB -0.079 29.533 29.700 -0.147 0.000 0.746 304 E HN 0.219 nan 8.360 nan 0.000 0.452 305 L N 0.520 121.531 121.223 -0.354 0.000 2.265 305 L HA -0.176 4.231 4.340 0.112 0.000 0.215 305 L C 0.991 177.607 176.870 -0.422 0.000 1.117 305 L CA 1.071 55.700 54.840 -0.352 0.000 0.782 305 L CB -0.190 41.661 42.059 -0.345 0.000 0.914 305 L HN 0.123 nan 8.230 nan 0.000 0.441 306 N N -1.409 116.882 118.700 -0.682 0.000 2.200 306 N HA 0.197 5.004 4.740 0.112 0.000 0.224 306 N C 1.493 176.424 175.510 -0.965 0.000 1.179 306 N CA 0.399 52.877 53.050 -0.953 0.000 0.877 306 N CB 0.573 38.017 38.487 -1.739 0.000 1.072 306 N HN 0.114 nan 8.380 nan 0.000 0.519 307 A N 1.680 124.160 122.820 -0.566 0.000 1.892 307 A HA -0.275 4.112 4.320 0.112 0.000 0.218 307 A C 1.868 179.323 177.584 -0.215 0.000 1.188 307 A CA 2.167 54.004 52.037 -0.334 0.000 0.631 307 A CB -0.486 18.396 19.000 -0.197 0.000 0.822 307 A HN 0.462 nan 8.150 nan 0.000 0.447 308 D N 0.574 120.863 120.400 -0.185 0.000 2.097 308 D HA -0.181 4.526 4.640 0.112 0.000 0.195 308 D C 1.869 178.129 176.300 -0.067 0.000 0.989 308 D CA 1.575 55.516 54.000 -0.098 0.000 0.827 308 D CB -1.000 39.752 40.800 -0.080 0.000 0.966 308 D HN 0.485 nan 8.370 nan 0.000 0.456 309 L N -0.926 120.233 121.223 -0.106 0.000 2.083 309 L HA -0.141 4.266 4.340 0.112 0.000 0.209 309 L C 2.692 179.634 176.870 0.120 0.000 1.083 309 L CA 0.902 55.754 54.840 0.019 0.000 0.752 309 L CB -0.494 41.634 42.059 0.115 0.000 0.899 309 L HN -0.091 nan 8.230 nan 0.000 0.433 310 F N 0.904 120.774 119.950 -0.134 0.000 2.084 310 F HA -0.144 4.446 4.527 0.105 0.000 0.296 310 F C 2.833 178.576 175.800 -0.095 0.000 1.111 310 F CA 1.343 59.241 58.000 -0.170 0.000 1.224 310 F CB -1.093 37.760 39.000 -0.244 0.000 0.991 310 F HN 0.134 nan 8.300 nan 0.000 0.471 311 R N 0.252 120.825 120.500 0.122 0.000 2.152 311 R HA -0.021 4.386 4.340 0.112 0.000 0.232 311 R C 2.287 178.616 176.300 0.049 0.000 1.117 311 R CA 1.375 57.514 56.100 0.065 0.000 0.981 311 R CB -1.515 28.809 30.300 0.040 0.000 0.870 311 R HN 0.271 nan 8.270 nan 0.000 0.451 312 G N 1.326 110.154 108.800 0.046 0.000 2.470 312 G HA2 -0.286 3.741 3.960 0.112 0.000 0.220 312 G HA3 -0.286 3.741 3.960 0.112 0.000 0.220 312 G C 1.530 176.463 174.900 0.054 0.000 1.121 312 G CA 1.080 46.206 45.100 0.045 0.000 0.766 312 G HN 0.571 nan 8.290 nan 0.000 0.553 313 T N -0.586 113.978 114.554 0.016 0.000 3.007 313 T HA 0.057 4.474 4.350 0.112 0.000 0.270 313 T C 2.253 177.079 174.700 0.211 0.000 1.107 313 T CA 0.663 62.739 62.100 -0.040 0.000 1.118 313 T CB -0.196 68.533 68.868 -0.233 0.000 0.889 313 T HN 0.241 nan 8.240 nan 0.000 0.506 314 L N 0.624 121.894 121.223 0.078 0.000 2.313 314 L HA 0.046 4.454 4.340 0.112 0.000 0.214 314 L C 2.422 179.235 176.870 -0.094 0.000 1.119 314 L CA 0.786 55.568 54.840 -0.096 0.000 0.809 314 L CB -0.469 41.464 42.059 -0.210 0.000 0.933 314 L HN 0.192 nan 8.230 nan 0.000 0.449 315 D N 0.676 121.091 120.400 0.026 0.000 2.084 315 D HA -0.120 4.587 4.640 0.112 0.000 0.194 315 D C -0.392 175.938 176.300 0.049 0.000 0.990 315 D CA 1.311 55.334 54.000 0.038 0.000 0.826 315 D CB -1.430 39.403 40.800 0.056 0.000 0.971 315 D HN 0.250 nan 8.370 nan 0.000 0.453 316 P HA -0.082 nan 4.420 nan 0.000 0.219 316 P C 1.778 179.086 177.300 0.014 0.000 1.146 316 P CA 0.554 63.681 63.100 0.045 0.000 0.808 316 P CB 0.132 31.851 31.700 0.032 0.000 0.779 317 V N 0.255 120.193 119.914 0.040 0.000 2.295 317 V HA -0.262 3.925 4.120 0.112 0.000 0.246 317 V C 2.283 178.383 176.094 0.010 0.000 1.049 317 V CA 1.864 64.174 62.300 0.016 0.000 1.024 317 V CB -1.114 30.646 31.823 -0.105 0.000 0.648 317 V HN 0.199 nan 8.190 nan 0.000 0.447 318 E N 0.012 120.198 120.200 -0.024 0.000 2.058 318 E HA -0.308 4.110 4.350 0.112 0.000 0.194 318 E C 2.268 178.910 176.600 0.069 0.000 0.997 318 E CA 1.617 58.067 56.400 0.082 0.000 0.801 318 E CB -0.185 29.573 29.700 0.096 0.000 0.746 318 E HN 0.529 nan 8.360 nan 0.000 0.450 319 K N 0.798 121.224 120.400 0.043 0.000 2.026 319 K HA -0.152 4.235 4.320 0.112 0.000 0.208 319 K C 2.127 178.748 176.600 0.035 0.000 1.048 319 K CA 1.252 57.559 56.287 0.033 0.000 0.929 319 K CB -0.128 32.384 32.500 0.019 0.000 0.713 319 K HN 0.087 nan 8.250 nan 0.000 0.439 320 A N 1.090 123.930 122.820 0.033 0.000 1.908 320 A HA -0.149 4.238 4.320 0.112 0.000 0.218 320 A C 2.125 179.750 177.584 0.069 0.000 1.181 320 A CA 1.457 53.519 52.037 0.041 0.000 0.627 320 A CB -0.692 18.330 19.000 0.036 0.000 0.818 320 A HN 0.338 nan 8.150 nan 0.000 0.445 321 L N -0.449 120.829 121.223 0.093 0.000 2.046 321 L HA -0.230 4.177 4.340 0.112 0.000 0.208 321 L C 2.891 179.806 176.870 0.076 0.000 1.077 321 L CA 1.912 56.816 54.840 0.107 0.000 0.747 321 L CB -0.454 41.687 42.059 0.137 0.000 0.896 321 L HN 0.626 nan 8.230 nan 0.000 0.432 322 R N -0.539 120.000 120.500 0.063 0.000 2.093 322 R HA -0.113 4.294 4.340 0.112 0.000 0.224 322 R C 1.520 177.845 176.300 0.041 0.000 1.101 322 R CA 1.477 57.606 56.100 0.048 0.000 0.979 322 R CB -0.482 29.843 30.300 0.042 0.000 0.877 322 R HN 0.187 nan 8.270 nan 0.000 0.441 323 D N 1.595 122.019 120.400 0.041 0.000 2.178 323 D HA -0.076 4.631 4.640 0.112 0.000 0.201 323 D C 1.715 178.039 176.300 0.041 0.000 0.980 323 D CA 1.726 55.748 54.000 0.036 0.000 0.842 323 D CB -0.111 40.707 40.800 0.031 0.000 0.948 323 D HN 0.475 nan 8.370 nan 0.000 0.472 324 A N 0.195 123.045 122.820 0.050 0.000 2.208 324 A HA -0.018 4.369 4.320 0.112 0.000 0.209 324 A C 0.622 178.237 177.584 0.051 0.000 1.161 324 A CA 0.221 52.291 52.037 0.055 0.000 0.782 324 A CB -0.313 18.729 19.000 0.069 0.000 0.816 324 A HN 0.199 nan 8.150 nan 0.000 0.477 325 K N -1.440 118.988 120.400 0.046 0.000 3.125 325 K HA -0.156 4.232 4.320 0.112 0.000 0.268 325 K C -1.004 175.622 176.600 0.043 0.000 1.078 325 K CA 0.665 56.976 56.287 0.040 0.000 0.775 325 K CB -2.048 30.472 32.500 0.034 0.000 1.253 325 K HN 0.506 nan 8.250 nan 0.000 0.486 326 L N -0.003 121.252 121.223 0.053 0.000 2.381 326 L HA 0.376 4.783 4.340 0.112 0.000 0.268 326 L C 0.147 177.049 176.870 0.053 0.000 0.997 326 L CA -1.158 53.716 54.840 0.056 0.000 0.818 326 L CB 1.819 43.925 42.059 0.077 0.000 1.310 326 L HN 0.035 nan 8.230 nan 0.000 0.416 327 D N 0.611 121.033 120.400 0.036 0.000 2.344 327 D HA 0.091 4.799 4.640 0.112 0.000 0.244 327 D C 0.997 177.320 176.300 0.038 0.000 1.134 327 D CA -0.271 53.739 54.000 0.017 0.000 0.930 327 D CB 1.186 41.982 40.800 -0.007 0.000 1.175 327 D HN 0.546 nan 8.370 nan 0.000 0.437 328 K N 0.001 120.396 120.400 -0.008 0.000 2.283 328 K HA -0.124 4.264 4.320 0.112 0.000 0.202 328 K C 1.413 178.076 176.600 0.105 0.000 1.048 328 K CA 1.339 57.635 56.287 0.015 0.000 0.948 328 K CB -0.191 32.095 32.500 -0.357 0.000 0.742 328 K HN 0.273 nan 8.250 nan 0.000 0.458 329 S N 0.416 116.123 115.700 0.011 0.000 2.561 329 S HA -0.053 4.484 4.470 0.112 0.000 0.225 329 S C 1.579 176.162 174.600 -0.029 0.000 0.977 329 S CA 0.306 58.509 58.200 0.004 0.000 0.926 329 S CB -0.040 63.143 63.200 -0.029 0.000 0.769 329 S HN 0.446 nan 8.310 nan 0.000 0.533 330 Q N 0.093 119.885 119.800 -0.015 0.000 2.360 330 Q HA 0.291 4.698 4.340 0.112 0.000 0.202 330 Q C -0.405 175.516 176.000 -0.132 0.000 0.915 330 Q CA -0.020 55.740 55.803 -0.072 0.000 0.943 330 Q CB 0.245 28.979 28.738 -0.006 0.000 1.064 330 Q HN 0.482 nan 8.270 nan 0.000 0.511 331 I N 0.990 121.540 120.570 -0.034 0.000 2.352 331 I HA 0.028 4.266 4.170 0.112 0.000 0.290 331 I C 0.764 176.787 176.117 -0.156 0.000 1.036 331 I CA 0.265 61.555 61.300 -0.017 0.000 1.336 331 I CB 0.828 38.898 38.000 0.117 0.000 1.407 331 I HN 0.148 nan 8.210 nan 0.000 0.497 332 H N 3.282 122.339 119.070 -0.021 0.000 2.384 332 H HA 0.129 4.752 4.556 0.112 0.000 0.300 332 H C -0.208 175.068 175.328 -0.087 0.000 1.057 332 H CA 0.979 57.001 56.048 -0.044 0.000 1.370 332 H CB 0.397 30.139 29.762 -0.034 0.000 1.417 332 H HN 0.502 nan 8.280 nan 0.000 0.527 333 D N -0.027 120.377 120.400 0.007 0.000 2.738 333 D HA 0.327 5.034 4.640 0.112 0.000 0.237 333 D C -0.754 175.445 176.300 -0.169 0.000 1.123 333 D CA -0.426 53.517 54.000 -0.095 0.000 0.856 333 D CB 2.952 43.704 40.800 -0.081 0.000 1.552 333 D HN -0.020 nan 8.370 nan 0.000 0.480 334 I N 1.201 121.620 120.570 -0.252 0.000 2.406 334 I HA 0.274 4.512 4.170 0.112 0.000 0.290 334 I C -0.379 175.600 176.117 -0.229 0.000 0.999 334 I CA -0.751 60.385 61.300 -0.274 0.000 1.124 334 I CB 2.038 39.771 38.000 -0.446 0.000 1.289 334 I HN -0.021 nan 8.210 nan 0.000 0.441 335 V N 6.899 126.724 119.914 -0.147 0.000 2.448 335 V HA 0.413 4.600 4.120 0.112 0.000 0.295 335 V C -0.016 176.073 176.094 -0.009 0.000 1.025 335 V CA -0.719 61.480 62.300 -0.168 0.000 0.859 335 V CB 1.688 33.417 31.823 -0.156 0.000 0.988 335 V HN 0.460 nan 8.190 nan 0.000 0.431 336 L N 5.464 126.686 121.223 -0.003 0.000 2.319 336 L HA 0.596 5.003 4.340 0.112 0.000 0.280 336 L C -0.467 176.487 176.870 0.139 0.000 1.099 336 L CA -0.205 54.700 54.840 0.108 0.000 0.828 336 L CB 1.276 43.371 42.059 0.059 0.000 1.150 336 L HN 0.394 nan 8.230 nan 0.000 0.442 337 V N 1.582 121.603 119.914 0.178 0.000 2.962 337 V HA 0.903 5.090 4.120 0.112 0.000 0.313 337 V C 0.152 176.331 176.094 0.142 0.000 1.099 337 V CA -0.540 61.843 62.300 0.137 0.000 0.971 337 V CB 1.835 33.723 31.823 0.109 0.000 1.028 337 V HN 0.974 nan 8.190 nan 0.000 0.430 338 G N 2.027 110.890 108.800 0.103 0.000 2.907 338 G HA2 0.221 4.248 3.960 0.112 0.000 0.686 338 G HA3 0.221 4.248 3.960 0.112 0.000 0.686 338 G C 0.682 175.635 174.900 0.089 0.000 1.115 338 G CA -0.056 45.104 45.100 0.100 0.000 0.760 338 G HN 1.478 nan 8.290 nan 0.000 0.620 339 G N 0.429 109.260 108.800 0.051 0.000 2.469 339 G HA2 -0.060 3.967 3.960 0.112 0.000 0.220 339 G HA3 -0.060 3.967 3.960 0.112 0.000 0.220 339 G C 2.060 177.004 174.900 0.074 0.000 1.136 339 G CA 2.060 47.172 45.100 0.020 0.000 0.759 339 G HN 1.446 nan 8.290 nan 0.000 0.562 340 S N 0.300 116.083 115.700 0.139 0.000 2.474 340 S HA -0.092 4.445 4.470 0.112 0.000 0.235 340 S C 2.472 177.159 174.600 0.144 0.000 0.997 340 S CA 1.541 59.866 58.200 0.208 0.000 0.949 340 S CB -0.299 63.119 63.200 0.363 0.000 0.766 340 S HN 0.726 nan 8.310 nan 0.000 0.517 341 T N 0.071 114.710 114.554 0.142 0.000 3.160 341 T HA 0.106 4.523 4.350 0.112 0.000 0.257 341 T C 1.374 176.096 174.700 0.036 0.000 1.147 341 T CA 0.218 62.388 62.100 0.117 0.000 1.064 341 T CB -0.243 68.738 68.868 0.189 0.000 0.949 341 T HN 0.298 nan 8.240 nan 0.000 0.526 342 R N 0.381 120.900 120.500 0.033 0.000 2.280 342 R HA 0.263 4.670 4.340 0.112 0.000 0.207 342 R C 0.411 176.700 176.300 -0.018 0.000 1.043 342 R CA 0.249 56.352 56.100 0.005 0.000 1.006 342 R CB -0.408 29.896 30.300 0.007 0.000 0.885 342 R HN 0.461 nan 8.270 nan 0.000 0.467 343 I N 2.786 123.334 120.570 -0.036 0.000 2.581 343 I HA -0.015 4.222 4.170 0.112 0.000 0.285 343 I C -1.493 174.551 176.117 -0.121 0.000 1.129 343 I CA -1.517 59.736 61.300 -0.079 0.000 1.397 343 I CB 0.954 38.839 38.000 -0.193 0.000 1.399 343 I HN -0.172 nan 8.210 nan 0.000 0.537 344 P HA -0.223 nan 4.420 nan 0.000 0.216 344 P C 1.519 178.757 177.300 -0.102 0.000 1.153 344 P CA 1.162 64.223 63.100 -0.065 0.000 0.858 344 P CB 0.205 31.891 31.700 -0.023 0.000 0.789 345 K N -0.265 120.058 120.400 -0.130 0.000 2.097 345 K HA -0.096 4.292 4.320 0.112 0.000 0.206 345 K C 1.944 178.391 176.600 -0.256 0.000 1.049 345 K CA 1.248 57.446 56.287 -0.149 0.000 0.933 345 K CB -1.065 31.389 32.500 -0.076 0.000 0.717 345 K HN -0.034 nan 8.250 nan 0.000 0.442 346 I N 1.204 121.518 120.570 -0.426 0.000 2.179 346 I HA -0.280 3.957 4.170 0.112 0.000 0.242 346 I C 2.179 178.138 176.117 -0.263 0.000 1.088 346 I CA 1.578 62.650 61.300 -0.381 0.000 1.357 346 I CB -1.051 36.718 38.000 -0.385 0.000 1.051 346 I HN 0.394 nan 8.210 nan 0.000 0.409 347 Q N 0.354 120.032 119.800 -0.204 0.000 2.084 347 Q HA -0.254 4.154 4.340 0.112 0.000 0.202 347 Q C 2.208 178.131 176.000 -0.128 0.000 0.978 347 Q CA 1.591 57.294 55.803 -0.167 0.000 0.844 347 Q CB -0.162 28.510 28.738 -0.111 0.000 0.898 347 Q HN 0.299 nan 8.270 nan 0.000 0.426 348 K N 1.339 121.679 120.400 -0.099 0.000 2.026 348 K HA -0.124 4.263 4.320 0.112 0.000 0.208 348 K C 1.834 178.410 176.600 -0.040 0.000 1.048 348 K CA 1.085 57.339 56.287 -0.056 0.000 0.929 348 K CB -0.347 32.128 32.500 -0.041 0.000 0.713 348 K HN 0.110 nan 8.250 nan 0.000 0.439 349 L N 0.202 121.388 121.223 -0.063 0.000 2.042 349 L HA -0.178 4.229 4.340 0.112 0.000 0.210 349 L C 2.350 179.219 176.870 -0.002 0.000 1.076 349 L CA 0.934 55.757 54.840 -0.028 0.000 0.749 349 L CB -0.471 41.559 42.059 -0.048 0.000 0.893 349 L HN 0.246 nan 8.230 nan 0.000 0.432 350 L N -0.579 120.587 121.223 -0.095 0.000 2.072 350 L HA -0.202 4.206 4.340 0.112 0.000 0.205 350 L C 2.517 179.480 176.870 0.157 0.000 1.079 350 L CA 1.631 56.434 54.840 -0.060 0.000 0.752 350 L CB -0.514 41.301 42.059 -0.406 0.000 0.906 350 L HN 0.253 nan 8.230 nan 0.000 0.436 351 Q N -0.953 118.882 119.800 0.059 0.000 2.119 351 Q HA -0.209 4.198 4.340 0.112 0.000 0.201 351 Q C 1.639 177.713 176.000 0.124 0.000 0.972 351 Q CA 1.778 57.637 55.803 0.093 0.000 0.847 351 Q CB 0.042 28.788 28.738 0.012 0.000 0.903 351 Q HN 0.495 nan 8.270 nan 0.000 0.433 352 D N -0.100 120.354 120.400 0.089 0.000 2.117 352 D HA -0.163 4.544 4.640 0.112 0.000 0.197 352 D C 1.431 177.777 176.300 0.076 0.000 0.987 352 D CA 0.827 54.867 54.000 0.066 0.000 0.829 352 D CB -0.358 40.471 40.800 0.049 0.000 0.961 352 D HN 0.256 nan 8.370 nan 0.000 0.460 353 F N 0.155 120.092 119.950 -0.022 0.000 2.120 353 F HA -0.173 4.421 4.527 0.111 0.000 0.300 353 F C 1.489 177.174 175.800 -0.192 0.000 1.095 353 F CA 1.191 59.126 58.000 -0.109 0.000 1.249 353 F CB -0.200 38.722 39.000 -0.130 0.000 0.995 353 F HN -0.140 nan 8.300 nan 0.000 0.480 354 F N 1.272 121.257 119.950 0.057 0.000 2.663 354 F HA 0.191 4.784 4.527 0.111 0.000 0.299 354 F C 0.528 176.287 175.800 -0.068 0.000 1.143 354 F CA 0.034 58.019 58.000 -0.025 0.000 1.387 354 F CB -1.327 37.705 39.000 0.053 0.000 1.019 354 F HN 0.001 nan 8.300 nan 0.000 0.523 355 N N 0.378 119.088 118.700 0.017 0.000 2.725 355 N HA -0.216 4.591 4.740 0.112 0.000 0.251 355 N C 1.076 176.602 175.510 0.026 0.000 1.031 355 N CA 0.362 53.407 53.050 -0.008 0.000 0.720 355 N CB -1.219 37.239 38.487 -0.047 0.000 0.930 355 N HN 0.585 nan 8.380 nan 0.000 0.543 356 G N -0.733 108.094 108.800 0.046 0.000 2.176 356 G HA2 -0.405 3.622 3.960 0.112 0.000 0.253 356 G HA3 -0.405 3.622 3.960 0.112 0.000 0.253 356 G C 0.137 175.051 174.900 0.023 0.000 0.979 356 G CA 0.538 45.654 45.100 0.027 0.000 0.641 356 G HN 0.642 nan 8.290 nan 0.000 0.530 357 K N 0.817 121.245 120.400 0.046 0.000 2.436 357 K HA 0.338 4.726 4.320 0.112 0.000 0.275 357 K C 0.483 177.062 176.600 -0.034 0.000 0.999 357 K CA -0.081 56.209 56.287 0.005 0.000 0.980 357 K CB 0.270 32.773 32.500 0.005 0.000 0.919 357 K HN 0.210 nan 8.250 nan 0.000 0.484 358 E N 2.409 122.577 120.200 -0.053 0.000 2.373 358 E HA 0.098 4.515 4.350 0.112 0.000 0.267 358 E C -0.910 175.624 176.600 -0.109 0.000 1.032 358 E CA -0.294 56.067 56.400 -0.065 0.000 0.889 358 E CB 0.491 30.160 29.700 -0.052 0.000 0.984 358 E HN 0.274 nan 8.360 nan 0.000 0.425 359 L N 3.797 124.955 121.223 -0.108 0.000 2.325 359 L HA 0.286 4.693 4.340 0.112 0.000 0.279 359 L C -0.005 176.777 176.870 -0.147 0.000 1.054 359 L CA -0.269 54.484 54.840 -0.144 0.000 0.804 359 L CB 1.091 43.075 42.059 -0.124 0.000 1.200 359 L HN 0.478 nan 8.230 nan 0.000 0.436 360 N N 3.523 122.086 118.700 -0.229 0.000 2.402 360 N HA 0.139 4.946 4.740 0.112 0.000 0.252 360 N C 0.324 175.716 175.510 -0.196 0.000 1.118 360 N CA 0.035 52.884 53.050 -0.335 0.000 0.945 360 N CB 0.768 38.797 38.487 -0.763 0.000 1.147 360 N HN 0.599 nan 8.380 nan 0.000 0.495 361 K N -1.127 119.271 120.400 -0.002 0.000 2.586 361 K HA 0.075 4.462 4.320 0.112 0.000 0.198 361 K C 0.970 177.645 176.600 0.124 0.000 1.170 361 K CA -0.272 56.064 56.287 0.083 0.000 1.069 361 K CB -0.034 32.476 32.500 0.016 0.000 0.944 361 K HN 0.188 nan 8.250 nan 0.000 0.572 362 S N 0.852 116.658 115.700 0.177 0.000 2.423 362 S HA 0.027 4.564 4.470 0.112 0.000 0.231 362 S C 0.965 175.572 174.600 0.013 0.000 1.014 362 S CA 0.094 58.349 58.200 0.091 0.000 0.965 362 S CB -0.581 62.675 63.200 0.093 0.000 0.785 362 S HN 0.338 nan 8.310 nan 0.000 0.495 363 I N 3.009 123.566 120.570 -0.022 0.000 2.342 363 I HA 0.184 4.421 4.170 0.112 0.000 0.291 363 I C -0.397 175.697 176.117 -0.038 0.000 1.010 363 I CA -0.764 60.424 61.300 -0.187 0.000 1.308 363 I CB 0.481 38.117 38.000 -0.608 0.000 1.400 363 I HN 0.066 nan 8.210 nan 0.000 0.488 364 N N 8.788 127.472 118.700 -0.026 0.000 2.301 364 N HA -0.051 4.756 4.740 0.112 0.000 0.267 364 N C -1.678 173.843 175.510 0.019 0.000 1.304 364 N CA -0.752 52.300 53.050 0.004 0.000 0.851 364 N CB 0.452 38.940 38.487 0.002 0.000 1.070 364 N HN 0.355 nan 8.380 nan 0.000 0.483 365 P HA -0.122 nan 4.420 nan 0.000 0.218 365 P C 0.575 177.906 177.300 0.050 0.000 1.148 365 P CA 1.076 64.216 63.100 0.066 0.000 0.822 365 P CB 0.204 31.951 31.700 0.078 0.000 0.784 366 D N -0.729 119.684 120.400 0.022 0.000 2.363 366 D HA -0.113 4.595 4.640 0.112 0.000 0.226 366 D C 1.145 177.453 176.300 0.013 0.000 1.020 366 D CA 0.746 54.749 54.000 0.004 0.000 0.892 366 D CB -0.660 40.108 40.800 -0.054 0.000 0.900 366 D HN 0.287 nan 8.370 nan 0.000 0.531 367 E N -0.255 119.960 120.200 0.025 0.000 2.490 367 E HA 0.289 4.707 4.350 0.112 0.000 0.209 367 E C 1.859 178.503 176.600 0.073 0.000 0.971 367 E CA 0.256 56.684 56.400 0.046 0.000 0.988 367 E CB 0.464 30.194 29.700 0.051 0.000 1.029 367 E HN 0.251 nan 8.360 nan 0.000 0.496 368 A N 1.268 124.115 122.820 0.045 0.000 1.908 368 A HA -0.154 4.233 4.320 0.112 0.000 0.218 368 A C 2.408 180.034 177.584 0.070 0.000 1.181 368 A CA 1.223 53.275 52.037 0.025 0.000 0.627 368 A CB -0.637 18.399 19.000 0.059 0.000 0.818 368 A HN 0.101 nan 8.150 nan 0.000 0.445 369 V N -0.202 119.747 119.914 0.058 0.000 2.261 369 V HA -0.246 3.941 4.120 0.112 0.000 0.246 369 V C 3.078 179.200 176.094 0.046 0.000 1.047 369 V CA 1.987 64.310 62.300 0.037 0.000 1.015 369 V CB -1.311 30.518 31.823 0.009 0.000 0.642 369 V HN 0.620 nan 8.190 nan 0.000 0.446 370 A N -1.081 121.770 122.820 0.052 0.000 1.940 370 A HA -0.293 4.094 4.320 0.112 0.000 0.219 370 A C 2.157 179.783 177.584 0.069 0.000 1.176 370 A CA 2.220 54.282 52.037 0.042 0.000 0.631 370 A CB -0.807 18.212 19.000 0.031 0.000 0.814 370 A HN 0.633 nan 8.150 nan 0.000 0.446 371 Y N 0.665 120.945 120.300 -0.032 0.000 2.097 371 Y HA -0.106 4.511 4.550 0.112 0.000 0.282 371 Y C 2.556 178.436 175.900 -0.033 0.000 1.152 371 Y CA 1.643 59.722 58.100 -0.036 0.000 1.136 371 Y CB -0.864 37.556 38.460 -0.067 0.000 0.975 371 Y HN 0.234 nan 8.280 nan 0.000 0.498 372 G N -0.556 108.390 108.800 0.245 0.000 2.418 372 G HA2 -0.246 3.781 3.960 0.112 0.000 0.217 372 G HA3 -0.246 3.781 3.960 0.112 0.000 0.217 372 G C 1.836 176.756 174.900 0.034 0.000 1.158 372 G CA 0.969 46.147 45.100 0.131 0.000 0.771 372 G HN 0.608 nan 8.290 nan 0.000 0.545 373 A N 1.097 123.925 122.820 0.014 0.000 1.940 373 A HA 0.223 4.610 4.320 0.112 0.000 0.219 373 A C 2.776 180.345 177.584 -0.026 0.000 1.176 373 A CA 2.284 54.310 52.037 -0.018 0.000 0.631 373 A CB -0.656 18.333 19.000 -0.019 0.000 0.814 373 A HN 0.748 nan 8.150 nan 0.000 0.446 374 A N -0.614 122.189 122.820 -0.029 0.000 1.873 374 A HA 0.058 4.445 4.320 0.112 0.000 0.215 374 A C 2.216 179.767 177.584 -0.055 0.000 1.186 374 A CA 1.589 53.602 52.037 -0.039 0.000 0.616 374 A CB -0.945 18.009 19.000 -0.075 0.000 0.823 374 A HN 0.372 nan 8.150 nan 0.000 0.442 375 V N -0.041 119.815 119.914 -0.098 0.000 2.252 375 V HA -0.328 3.860 4.120 0.112 0.000 0.249 375 V C 2.780 178.772 176.094 -0.169 0.000 1.056 375 V CA 2.509 64.687 62.300 -0.204 0.000 1.022 375 V CB -0.818 30.929 31.823 -0.126 0.000 0.641 375 V HN 0.689 nan 8.190 nan 0.000 0.445 376 Q N 0.083 119.830 119.800 -0.088 0.000 2.124 376 Q HA -0.106 4.302 4.340 0.112 0.000 0.202 376 Q C 2.134 178.097 176.000 -0.062 0.000 0.977 376 Q CA 1.975 57.736 55.803 -0.069 0.000 0.850 376 Q CB -0.610 28.098 28.738 -0.052 0.000 0.901 376 Q HN 0.624 nan 8.270 nan 0.000 0.429 377 A N 0.067 122.857 122.820 -0.050 0.000 1.933 377 A HA -0.080 4.307 4.320 0.112 0.000 0.218 377 A C 2.244 179.812 177.584 -0.027 0.000 1.175 377 A CA 1.808 53.827 52.037 -0.030 0.000 0.628 377 A CB -1.067 17.924 19.000 -0.015 0.000 0.814 377 A HN 0.491 nan 8.150 nan 0.000 0.444 378 A N 0.024 122.817 122.820 -0.045 0.000 1.898 378 A HA -0.053 4.334 4.320 0.112 0.000 0.216 378 A C 2.108 179.655 177.584 -0.062 0.000 1.181 378 A CA 1.433 53.452 52.037 -0.030 0.000 0.620 378 A CB -0.607 18.357 19.000 -0.059 0.000 0.819 378 A HN 0.492 nan 8.150 nan 0.000 0.442 379 I N -0.178 120.328 120.570 -0.108 0.000 2.127 379 I HA -0.283 3.954 4.170 0.112 0.000 0.241 379 I C 2.188 178.281 176.117 -0.040 0.000 1.075 379 I CA 1.343 62.595 61.300 -0.080 0.000 1.334 379 I CB -0.376 37.575 38.000 -0.083 0.000 1.040 379 I HN 0.265 nan 8.210 nan 0.000 0.405 380 L N -0.275 120.928 121.223 -0.034 0.000 2.362 380 L HA -0.101 4.306 4.340 0.112 0.000 0.219 380 L C 2.103 178.966 176.870 -0.012 0.000 1.134 380 L CA 0.685 55.513 54.840 -0.019 0.000 0.807 380 L CB -0.379 41.669 42.059 -0.019 0.000 0.927 380 L HN 0.153 nan 8.230 nan 0.000 0.447 381 S N -0.536 115.158 115.700 -0.010 0.000 2.575 381 S HA 0.181 4.718 4.470 0.112 0.000 0.215 381 S C 1.453 176.054 174.600 0.003 0.000 0.966 381 S CA 0.614 58.814 58.200 -0.001 0.000 0.911 381 S CB 0.551 63.754 63.200 0.005 0.000 0.780 381 S HN 0.617 nan 8.310 nan 0.000 0.514 382 G N 2.091 110.890 108.800 -0.001 0.000 2.143 382 G HA2 -0.199 3.828 3.960 0.112 0.000 0.248 382 G HA3 -0.199 3.828 3.960 0.112 0.000 0.248 382 G C -0.043 174.866 174.900 0.015 0.000 0.991 382 G CA 0.305 45.407 45.100 0.004 0.000 0.689 382 G HN 0.482 nan 8.290 nan 0.000 0.522 383 D N -0.242 120.171 120.400 0.022 0.000 2.424 383 D HA 0.238 4.945 4.640 0.112 0.000 0.220 383 D C 0.928 177.282 176.300 0.090 0.000 1.150 383 D CA 0.253 54.289 54.000 0.059 0.000 0.831 383 D CB 0.559 41.404 40.800 0.076 0.000 0.981 383 D HN 0.508 nan 8.370 nan 0.000 0.500 384 K N 0.662 121.071 120.400 0.016 0.000 3.262 384 K HA 0.120 4.507 4.320 0.112 0.000 0.166 384 K C -0.417 176.167 176.600 -0.026 0.000 1.091 384 K CA -0.179 56.090 56.287 -0.031 0.000 0.798 384 K CB 0.655 33.006 32.500 -0.247 0.000 0.953 384 K HN -0.143 nan 8.250 nan 0.000 0.588 385 S N 1.045 116.752 115.700 0.011 0.000 2.606 385 S HA 0.260 4.798 4.470 0.112 0.000 0.257 385 S C -0.072 174.535 174.600 0.011 0.000 1.327 385 S CA 0.538 58.743 58.200 0.008 0.000 0.984 385 S CB 0.472 63.682 63.200 0.017 0.000 0.941 385 S HN 0.603 nan 8.310 nan 0.000 0.576 386 E N 0.267 120.473 120.200 0.009 0.000 6.021 386 E HA -0.210 4.208 4.350 0.112 0.000 0.249 386 E C 0.907 177.509 176.600 0.004 0.000 1.413 386 E CA 1.172 57.579 56.400 0.010 0.000 2.402 386 E CB -1.035 28.677 29.700 0.020 0.000 1.823 386 E HN 0.964 nan 8.360 nan 0.000 0.496 387 N N -1.893 116.812 118.700 0.008 0.000 3.420 387 N HA -0.421 4.386 4.740 0.112 0.000 0.193 387 N C 1.147 176.656 175.510 -0.001 0.000 0.182 387 N CA 3.582 56.635 53.050 0.004 0.000 2.553 387 N CB -1.001 37.488 38.487 0.004 0.000 1.210 387 N HN 0.921 nan 8.380 nan 0.000 0.390 388 V N -2.070 117.842 119.914 -0.005 0.000 5.353 388 V HA 0.101 4.289 4.120 0.112 0.000 0.117 388 V C -0.463 175.627 176.094 -0.007 0.000 1.209 388 V CA 1.154 63.451 62.300 -0.005 0.000 0.901 388 V CB 0.735 32.554 31.823 -0.006 0.000 1.095 388 V HN 0.579 nan 8.190 nan 0.000 0.674 389 Q N 0.582 120.376 119.800 -0.010 0.000 1.576 389 Q HA 0.173 4.580 4.340 0.112 0.000 0.149 389 Q C -0.651 175.346 176.000 -0.004 0.000 0.767 389 Q CA 0.751 56.548 55.803 -0.009 0.000 0.736 389 Q CB 0.158 28.897 28.738 0.001 0.000 1.231 389 Q HN 0.902 nan 8.270 nan 0.000 0.343 390 D N 0.000 120.394 120.400 -0.010 0.000 6.856 390 D HA 0.000 4.707 4.640 0.112 0.000 0.175 390 D CA 0.000 54.003 54.000 0.005 0.000 0.868 390 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 390 D HN 0.000 nan 8.370 nan 0.000 0.683