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 3k0b_1_A DATA FIRST_RESID -10 DATA SEQUENCE SSGRENLYFQ GXKSFQLVAT AASGLEAIVG KEVARLGYDP KVENGKVYFE DATA SEQUENCE GDLSAIARAN LWLRVADRVK IVVGVFKATT FDELFEKTKA LPWEDYLPLD DATA SEQUENCE AQFPVAGKSV KSTLYSVPDC QAIVKKAIVN RVSEKYRRSG RLXETGALFK DATA SEQUENCE LEVSILKDEV TLTIDTSGAG LHKRGYRLAQ GSAPIKETXA AALVLLTSWH DATA SEQUENCE PDRPFYDPVC GSGTIPIEAA LIGQNIAPGF NREFVSETWD WXPKQVWADA DATA SEQUENCE RQEAEDLANY DQPLNIIGGD IDARLIEIAK QNAVEAGLGD LITFRQLQVA DATA SEQUENCE DFQTEDEYGV VVANPPYGER LEDEEAVRQL YREXGIVYKR XPTWSVYVLT DATA SEQUENCE SYELFEEVYG KKATKKRKLY XXXRTDLYQY WGP 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 -10 S HA 0.000 nan 4.470 nan 0.000 0.327 -10 S C 0.000 174.495 174.600 -0.175 0.000 1.055 -10 S CA 0.000 58.059 58.200 -0.235 0.000 1.107 -10 S CB 0.000 63.061 63.200 -0.232 0.000 0.593 -9 S N 2.606 118.243 115.700 -0.104 0.000 2.383 -9 S HA 0.267 4.742 4.470 0.009 0.000 0.229 -9 S C 2.042 176.608 174.600 -0.055 0.000 1.030 -9 S CA 1.945 60.102 58.200 -0.070 0.000 1.002 -9 S CB -1.246 61.931 63.200 -0.039 0.000 0.829 -9 S HN 2.213 nan 8.310 nan 0.000 0.467 -8 G N 1.196 109.973 108.800 -0.038 0.000 2.143 -8 G HA2 -0.258 3.707 3.960 0.009 0.000 0.249 -8 G HA3 -0.258 3.707 3.960 0.009 0.000 0.249 -8 G C 0.674 175.598 174.900 0.039 0.000 0.981 -8 G CA 0.355 45.459 45.100 0.006 0.000 0.665 -8 G HN 0.598 nan 8.290 nan 0.000 0.528 -7 R N 0.162 120.685 120.500 0.038 0.000 2.508 -7 R HA 0.448 4.794 4.340 0.009 0.000 0.300 -7 R C 0.833 177.179 176.300 0.077 0.000 0.970 -7 R CA 0.576 56.705 56.100 0.048 0.000 1.102 -7 R CB 0.433 30.750 30.300 0.028 0.000 1.246 -7 R HN 0.599 nan 8.270 nan 0.000 0.539 -6 E N 2.010 122.270 120.200 0.101 0.000 2.354 -6 E HA 0.033 4.388 4.350 0.009 0.000 0.269 -6 E C -0.271 176.441 176.600 0.186 0.000 1.036 -6 E CA -0.569 55.926 56.400 0.159 0.000 0.876 -6 E CB 0.348 30.152 29.700 0.173 0.000 1.009 -6 E HN 0.146 nan 8.360 nan 0.000 0.416 -5 N N 0.755 119.597 118.700 0.237 0.000 2.356 -5 N HA 0.041 4.786 4.740 0.009 0.000 0.252 -5 N C 1.126 176.729 175.510 0.155 0.000 1.241 -5 N CA 0.796 53.942 53.050 0.160 0.000 0.861 -5 N CB 0.877 39.428 38.487 0.107 0.000 1.075 -5 N HN 0.741 nan 8.380 nan 0.000 0.461 -4 L N 4.753 126.027 121.223 0.085 0.000 2.551 -4 L HA -0.099 4.246 4.340 0.009 0.000 0.228 -4 L C 2.055 178.938 176.870 0.023 0.000 1.153 -4 L CA 1.137 56.019 54.840 0.070 0.000 0.851 -4 L CB -2.078 40.002 42.059 0.035 0.000 0.959 -4 L HN 0.822 nan 8.230 nan 0.000 0.451 -3 Y N -0.249 119.945 120.300 -0.177 0.000 2.151 -3 Y HA -0.289 4.266 4.550 0.009 0.000 0.284 -3 Y C 2.113 177.882 175.900 -0.218 0.000 1.166 -3 Y CA 2.315 60.246 58.100 -0.280 0.000 1.163 -3 Y CB -0.397 37.772 38.460 -0.486 0.000 0.974 -3 Y HN 0.409 nan 8.280 nan 0.000 0.511 -2 F N -0.079 119.867 119.950 -0.008 0.000 2.502 -2 F HA -0.113 4.419 4.527 0.009 0.000 0.298 -2 F C 1.706 177.451 175.800 -0.092 0.000 1.111 -2 F CA 0.742 58.700 58.000 -0.070 0.000 1.445 -2 F CB -0.071 38.968 39.000 0.064 0.000 1.081 -2 F HN 0.101 nan 8.300 nan 0.000 0.558 -1 Q N 0.859 120.709 119.800 0.083 0.000 2.211 -1 Q HA 0.312 4.657 4.340 0.009 0.000 0.231 -1 Q C 0.848 176.847 176.000 -0.001 0.000 0.865 -1 Q CA 0.379 56.225 55.803 0.071 0.000 0.997 -1 Q CB 0.397 29.208 28.738 0.123 0.000 1.101 -1 Q HN 0.425 nan 8.270 nan 0.000 0.468 3 S N 1.366 116.809 115.700 -0.427 0.000 2.549 3 S HA 0.970 5.445 4.470 0.009 0.000 0.297 3 S C -0.895 173.351 174.600 -0.591 0.000 1.115 3 S CA -0.503 57.498 58.200 -0.331 0.000 1.059 3 S CB 0.223 63.333 63.200 -0.150 0.000 1.046 3 S HN 0.519 nan 8.310 nan 0.000 0.506 4 F N 1.849 121.785 119.950 -0.022 0.000 2.546 4 F HA 0.467 5.000 4.527 0.009 0.000 0.320 4 F C 0.147 175.903 175.800 -0.074 0.000 1.076 4 F CA -0.923 57.067 58.000 -0.017 0.000 0.928 4 F CB 1.525 40.537 39.000 0.021 0.000 1.189 4 F HN 0.313 nan 8.300 nan 0.000 0.465 5 Q N 3.789 123.655 119.800 0.110 0.000 2.337 5 Q HA 0.450 4.796 4.340 0.009 0.000 0.255 5 Q C -0.645 175.339 176.000 -0.026 0.000 0.997 5 Q CA -0.046 55.768 55.803 0.018 0.000 0.925 5 Q CB 1.209 29.958 28.738 0.019 0.000 1.212 5 Q HN 0.599 nan 8.270 nan 0.000 0.436 6 L N 1.195 122.271 121.223 -0.245 0.000 2.332 6 L HA 0.769 5.114 4.340 0.009 0.000 0.269 6 L C -0.122 176.536 176.870 -0.353 0.000 1.016 6 L CA -1.227 53.357 54.840 -0.425 0.000 0.809 6 L CB 1.797 43.279 42.059 -0.961 0.000 1.280 6 L HN 0.234 nan 8.230 nan 0.000 0.447 7 V N 0.577 120.350 119.914 -0.235 0.000 2.808 7 V HA 0.777 4.902 4.120 0.009 0.000 0.308 7 V C -1.084 175.009 176.094 -0.001 0.000 1.099 7 V CA -0.306 61.897 62.300 -0.162 0.000 0.920 7 V CB 2.007 33.663 31.823 -0.278 0.000 1.014 7 V HN 0.816 nan 8.190 nan 0.000 0.425 8 A N 4.282 127.172 122.820 0.117 0.000 2.258 8 A HA 0.765 5.090 4.320 0.009 0.000 0.316 8 A C 0.259 177.856 177.584 0.022 0.000 1.279 8 A CA 0.065 52.182 52.037 0.132 0.000 0.876 8 A CB 0.710 19.833 19.000 0.204 0.000 1.170 8 A HN 1.301 nan 8.150 nan 0.000 0.520 9 T N -0.099 114.466 114.554 0.018 0.000 2.882 9 T HA 0.737 5.092 4.350 0.009 0.000 0.287 9 T C 0.066 174.785 174.700 0.031 0.000 1.014 9 T CA 0.112 62.214 62.100 0.003 0.000 1.049 9 T CB 1.457 70.334 68.868 0.016 0.000 1.001 9 T HN 1.918 nan 8.240 nan 0.000 0.525 10 A N 0.705 123.541 122.820 0.027 0.000 2.604 10 A HA 0.808 5.133 4.320 0.009 0.000 0.295 10 A C -0.083 177.526 177.584 0.043 0.000 1.067 10 A CA -0.750 51.312 52.037 0.042 0.000 0.683 10 A CB 0.797 19.823 19.000 0.043 0.000 1.281 10 A HN 1.569 nan 8.150 nan 0.000 0.407 11 A N 0.806 123.658 122.820 0.053 0.000 2.531 11 A HA 0.501 4.826 4.320 0.009 0.000 0.236 11 A C 0.906 178.536 177.584 0.078 0.000 1.062 11 A CA 0.842 52.917 52.037 0.064 0.000 0.760 11 A CB -0.192 18.856 19.000 0.079 0.000 0.995 11 A HN 1.994 nan 8.150 nan 0.000 0.501 12 S N 1.204 116.945 115.700 0.067 0.000 2.575 12 S HA 0.385 4.860 4.470 0.009 0.000 0.295 12 S C 1.520 176.234 174.600 0.190 0.000 1.267 12 S CA 1.266 59.507 58.200 0.068 0.000 1.074 12 S CB -0.420 62.747 63.200 -0.055 0.000 0.829 12 S HN 2.440 nan 8.310 nan 0.000 0.497 13 G N 3.667 112.560 108.800 0.156 0.000 2.234 13 G HA2 -0.199 3.766 3.960 0.009 0.000 0.235 13 G HA3 -0.199 3.766 3.960 0.009 0.000 0.235 13 G C 0.545 175.509 174.900 0.106 0.000 0.997 13 G CA 0.311 45.512 45.100 0.169 0.000 0.623 13 G HN 0.704 nan 8.290 nan 0.000 0.514 14 L N 0.476 121.756 121.223 0.095 0.000 2.640 14 L HA 0.287 4.632 4.340 0.009 0.000 0.230 14 L C 2.166 179.071 176.870 0.059 0.000 1.123 14 L CA 0.607 55.489 54.840 0.070 0.000 0.900 14 L CB 0.123 42.223 42.059 0.068 0.000 1.146 14 L HN 0.194 nan 8.230 nan 0.000 0.484 15 E N 1.275 121.510 120.200 0.059 0.000 2.150 15 E HA -0.143 4.212 4.350 0.009 0.000 0.193 15 E C 2.328 178.955 176.600 0.046 0.000 0.985 15 E CA 1.193 57.622 56.400 0.049 0.000 0.814 15 E CB -0.180 29.550 29.700 0.049 0.000 0.752 15 E HN 0.428 nan 8.360 nan 0.000 0.466 16 A N 0.765 123.614 122.820 0.048 0.000 1.930 16 A HA -0.123 4.202 4.320 0.009 0.000 0.217 16 A C 2.197 179.800 177.584 0.032 0.000 1.175 16 A CA 1.002 53.064 52.037 0.041 0.000 0.627 16 A CB -0.536 18.490 19.000 0.043 0.000 0.815 16 A HN 0.190 nan 8.150 nan 0.000 0.443 17 I N -0.540 120.051 120.570 0.035 0.000 2.202 17 I HA -0.190 3.986 4.170 0.009 0.000 0.242 17 I C 2.296 178.427 176.117 0.024 0.000 1.091 17 I CA 0.998 62.316 61.300 0.030 0.000 1.368 17 I CB -0.286 37.736 38.000 0.038 0.000 1.058 17 I HN 0.137 nan 8.210 nan 0.000 0.410 18 V N 1.130 121.062 119.914 0.030 0.000 2.392 18 V HA -0.233 3.893 4.120 0.009 0.000 0.249 18 V C 2.583 178.675 176.094 -0.004 0.000 1.059 18 V CA 2.134 64.447 62.300 0.022 0.000 1.051 18 V CB -1.461 30.382 31.823 0.034 0.000 0.658 18 V HN 0.592 nan 8.190 nan 0.000 0.455 19 G N -0.025 108.779 108.800 0.007 0.000 2.440 19 G HA2 -0.257 3.708 3.960 0.009 0.000 0.218 19 G HA3 -0.257 3.708 3.960 0.009 0.000 0.218 19 G C 1.642 176.528 174.900 -0.024 0.000 1.154 19 G CA 0.903 46.002 45.100 -0.002 0.000 0.767 19 G HN 0.497 nan 8.290 nan 0.000 0.552 20 K N 0.466 120.857 120.400 -0.016 0.000 2.097 20 K HA -0.052 4.274 4.320 0.009 0.000 0.206 20 K C 2.408 178.977 176.600 -0.051 0.000 1.049 20 K CA 1.296 57.566 56.287 -0.029 0.000 0.933 20 K CB -0.118 32.373 32.500 -0.016 0.000 0.717 20 K HN 0.417 nan 8.250 nan 0.000 0.442 21 E N 0.492 120.668 120.200 -0.039 0.000 2.106 21 E HA -0.131 4.224 4.350 0.009 0.000 0.192 21 E C 2.024 178.566 176.600 -0.096 0.000 0.984 21 E CA 0.966 57.338 56.400 -0.047 0.000 0.806 21 E CB 0.037 29.740 29.700 0.005 0.000 0.750 21 E HN 0.043 nan 8.360 nan 0.000 0.458 22 V N 1.408 121.243 119.914 -0.131 0.000 2.453 22 V HA -0.211 3.914 4.120 0.009 0.000 0.247 22 V C 2.327 178.313 176.094 -0.179 0.000 1.048 22 V CA 1.698 63.856 62.300 -0.237 0.000 1.049 22 V CB -0.544 31.042 31.823 -0.396 0.000 0.672 22 V HN 0.290 nan 8.190 nan 0.000 0.457 23 A N 0.111 122.854 122.820 -0.128 0.000 1.933 23 A HA -0.252 4.073 4.320 0.009 0.000 0.218 23 A C 2.397 179.878 177.584 -0.172 0.000 1.175 23 A CA 1.932 53.898 52.037 -0.118 0.000 0.628 23 A CB -0.595 18.362 19.000 -0.072 0.000 0.814 23 A HN 0.482 nan 8.150 nan 0.000 0.444 24 R N -0.265 120.132 120.500 -0.172 0.000 2.105 24 R HA -0.076 4.270 4.340 0.009 0.000 0.239 24 R C 1.475 177.591 176.300 -0.306 0.000 1.135 24 R CA 1.506 57.478 56.100 -0.213 0.000 0.967 24 R CB -0.364 29.820 30.300 -0.194 0.000 0.861 24 R HN 0.527 nan 8.270 nan 0.000 0.442 25 L N -0.488 120.533 121.223 -0.337 0.000 2.610 25 L HA 0.119 4.465 4.340 0.009 0.000 0.232 25 L C 1.214 177.650 176.870 -0.725 0.000 1.149 25 L CA 0.679 55.241 54.840 -0.464 0.000 0.872 25 L CB 0.211 42.097 42.059 -0.288 0.000 0.992 25 L HN 0.640 nan 8.230 nan 0.000 0.447 26 G N -1.626 106.838 108.800 -0.559 0.000 2.157 26 G HA2 -0.281 3.684 3.960 0.009 0.000 0.239 26 G HA3 -0.281 3.684 3.960 0.009 0.000 0.239 26 G C -0.080 174.535 174.900 -0.475 0.000 0.982 26 G CA -0.373 44.431 45.100 -0.492 0.000 0.650 26 G HN 0.198 nan 8.290 nan 0.000 0.527 27 Y N 0.236 120.499 120.300 -0.062 0.000 2.458 27 Y HA 0.635 5.190 4.550 0.008 0.000 0.322 27 Y C 0.414 176.311 175.900 -0.004 0.000 1.259 27 Y CA -1.612 56.486 58.100 -0.002 0.000 1.302 27 Y CB 0.794 39.256 38.460 0.004 0.000 1.314 27 Y HN 0.039 nan 8.280 nan 0.000 0.509 28 D N 2.668 123.220 120.400 0.252 0.000 2.454 28 D HA 0.284 4.929 4.640 0.009 0.000 0.225 28 D C -2.774 173.640 176.300 0.190 0.000 1.081 28 D CA -2.249 51.848 54.000 0.162 0.000 0.864 28 D CB 0.555 41.443 40.800 0.146 0.000 1.040 28 D HN 0.161 nan 8.370 nan 0.000 0.517 29 P HA 0.224 nan 4.420 nan 0.000 0.280 29 P C -0.779 176.615 177.300 0.157 0.000 1.244 29 P CA -0.552 62.639 63.100 0.151 0.000 0.784 29 P CB 1.051 32.789 31.700 0.063 0.000 0.913 30 K N 2.833 123.362 120.400 0.215 0.000 2.389 30 K HA 0.346 4.671 4.320 0.009 0.000 0.261 30 K C -0.988 175.745 176.600 0.222 0.000 1.014 30 K CA -0.715 55.691 56.287 0.198 0.000 0.920 30 K CB 0.702 33.326 32.500 0.206 0.000 1.149 30 K HN 0.171 nan 8.250 nan 0.000 0.444 31 V N 4.741 124.745 119.914 0.151 0.000 2.461 31 V HA 0.241 4.366 4.120 0.009 0.000 0.275 31 V C 0.059 176.235 176.094 0.137 0.000 1.047 31 V CA -0.174 62.202 62.300 0.127 0.000 0.955 31 V CB 0.994 32.867 31.823 0.084 0.000 0.988 31 V HN 0.846 nan 8.190 nan 0.000 0.471 32 E N 2.628 122.917 120.200 0.149 0.000 2.440 32 E HA 0.325 4.681 4.350 0.009 0.000 0.263 32 E C -0.805 175.853 176.600 0.096 0.000 0.938 32 E CA -1.235 55.250 56.400 0.142 0.000 0.831 32 E CB 1.147 30.990 29.700 0.238 0.000 1.456 32 E HN 0.538 nan 8.360 nan 0.000 0.427 33 N N 0.375 119.125 118.700 0.083 0.000 2.434 33 N HA 0.042 4.787 4.740 0.009 0.000 0.268 33 N C 0.581 176.117 175.510 0.044 0.000 1.256 33 N CA 1.490 54.573 53.050 0.054 0.000 0.914 33 N CB 0.050 38.560 38.487 0.040 0.000 1.088 33 N HN 0.757 nan 8.380 nan 0.000 0.478 34 G N 2.506 111.326 108.800 0.032 0.000 2.187 34 G HA2 -0.249 3.716 3.960 0.009 0.000 0.261 34 G HA3 -0.249 3.716 3.960 0.009 0.000 0.261 34 G C -0.469 174.424 174.900 -0.011 0.000 1.000 34 G CA 0.518 45.629 45.100 0.019 0.000 0.718 34 G HN 0.633 nan 8.290 nan 0.000 0.519 35 K N -0.691 119.689 120.400 -0.032 0.000 2.543 35 K HA 0.572 4.897 4.320 0.009 0.000 0.255 35 K C -1.022 175.479 176.600 -0.166 0.000 0.934 35 K CA -0.678 55.505 56.287 -0.174 0.000 0.810 35 K CB 2.593 34.907 32.500 -0.310 0.000 1.315 35 K HN 0.236 nan 8.250 nan 0.000 0.433 36 V N 3.606 123.412 119.914 -0.180 0.000 2.349 36 V HA 0.347 4.472 4.120 0.009 0.000 0.284 36 V C -1.024 175.086 176.094 0.027 0.000 1.014 36 V CA -0.909 61.382 62.300 -0.015 0.000 0.826 36 V CB 0.516 32.380 31.823 0.067 0.000 1.009 36 V HN 0.550 nan 8.190 nan 0.000 0.431 37 Y N 5.681 126.105 120.300 0.207 0.000 2.299 37 Y HA 0.719 5.274 4.550 0.009 0.000 0.326 37 Y C 0.066 176.156 175.900 0.316 0.000 1.164 37 Y CA -0.523 57.687 58.100 0.182 0.000 1.234 37 Y CB 1.202 39.712 38.460 0.084 0.000 1.219 37 Y HN 0.682 nan 8.280 nan 0.000 0.497 38 F N -1.107 118.946 119.950 0.172 0.000 2.678 38 F HA 0.494 5.026 4.527 0.009 0.000 0.308 38 F C -1.136 174.705 175.800 0.068 0.000 1.118 38 F CA -1.386 56.681 58.000 0.111 0.000 0.959 38 F CB 1.336 40.391 39.000 0.091 0.000 1.305 38 F HN 0.384 nan 8.300 nan 0.000 0.443 39 E N 1.145 121.420 120.200 0.124 0.000 2.301 39 E HA 0.650 5.006 4.350 0.009 0.000 0.275 39 E C -0.414 176.190 176.600 0.007 0.000 1.030 39 E CA -0.498 55.917 56.400 0.024 0.000 0.852 39 E CB 1.534 31.277 29.700 0.072 0.000 1.060 39 E HN 1.041 nan 8.360 nan 0.000 0.401 40 G N 2.826 111.601 108.800 -0.042 0.000 2.608 40 G HA2 0.312 4.278 3.960 0.009 0.000 0.291 40 G HA3 0.312 4.278 3.960 0.009 0.000 0.291 40 G C -1.464 173.522 174.900 0.143 0.000 1.425 40 G CA -0.613 44.454 45.100 -0.054 0.000 0.787 40 G HN 0.643 nan 8.290 nan 0.000 0.484 41 D N -1.109 119.387 120.400 0.161 0.000 2.588 41 D HA 0.398 5.043 4.640 0.009 0.000 0.268 41 D C 1.796 178.254 176.300 0.262 0.000 1.176 41 D CA -0.922 53.256 54.000 0.297 0.000 1.080 41 D CB 0.437 41.354 40.800 0.196 0.000 1.186 41 D HN 0.241 nan 8.370 nan 0.000 0.619 42 L N -0.444 120.951 121.223 0.288 0.000 2.043 42 L HA -0.194 4.152 4.340 0.009 0.000 0.212 42 L C 2.385 179.220 176.870 -0.059 0.000 1.075 42 L CA 1.608 56.522 54.840 0.123 0.000 0.752 42 L CB -0.578 41.589 42.059 0.179 0.000 0.891 42 L HN 0.333 nan 8.230 nan 0.000 0.432 43 S N -0.375 115.321 115.700 -0.007 0.000 2.399 43 S HA -0.159 4.317 4.470 0.009 0.000 0.231 43 S C 2.145 176.724 174.600 -0.035 0.000 1.022 43 S CA 1.122 59.290 58.200 -0.053 0.000 0.983 43 S CB -0.230 62.996 63.200 0.043 0.000 0.803 43 S HN 0.513 nan 8.310 nan 0.000 0.480 44 A N 1.374 124.198 122.820 0.007 0.000 1.930 44 A HA -0.023 4.302 4.320 0.009 0.000 0.217 44 A C 2.002 179.537 177.584 -0.082 0.000 1.175 44 A CA 1.020 53.024 52.037 -0.055 0.000 0.627 44 A CB -0.616 18.155 19.000 -0.380 0.000 0.815 44 A HN 0.498 nan 8.150 nan 0.000 0.443 45 I N -0.249 120.220 120.570 -0.168 0.000 2.142 45 I HA -0.301 3.874 4.170 0.009 0.000 0.240 45 I C 3.011 178.904 176.117 -0.374 0.000 1.078 45 I CA 1.170 62.336 61.300 -0.223 0.000 1.343 45 I CB -0.451 37.401 38.000 -0.248 0.000 1.046 45 I HN 0.364 nan 8.210 nan 0.000 0.405 46 A N 1.022 123.447 122.820 -0.660 0.000 1.858 46 A HA -0.208 4.117 4.320 0.009 0.000 0.216 46 A C 2.406 179.725 177.584 -0.442 0.000 1.190 46 A CA 1.632 52.988 52.037 -1.135 0.000 0.617 46 A CB -0.635 17.529 19.000 -1.394 0.000 0.827 46 A HN 0.314 nan 8.150 nan 0.000 0.443 47 R N -0.547 119.870 120.500 -0.139 0.000 2.081 47 R HA -0.048 4.298 4.340 0.009 0.000 0.235 47 R C 2.454 178.886 176.300 0.220 0.000 1.131 47 R CA 1.192 57.385 56.100 0.155 0.000 0.960 47 R CB -0.462 29.979 30.300 0.234 0.000 0.856 47 R HN 0.514 nan 8.270 nan 0.000 0.436 48 A N 1.299 124.198 122.820 0.131 0.000 1.898 48 A HA -0.175 4.150 4.320 0.009 0.000 0.216 48 A C 1.734 179.351 177.584 0.055 0.000 1.181 48 A CA 1.621 53.748 52.037 0.149 0.000 0.620 48 A CB -0.565 18.563 19.000 0.213 0.000 0.819 48 A HN 0.338 nan 8.150 nan 0.000 0.442 49 N N -0.211 118.414 118.700 -0.125 0.000 2.120 49 N HA -0.066 4.679 4.740 0.009 0.000 0.188 49 N C 1.578 176.903 175.510 -0.309 0.000 1.024 49 N CA 1.334 54.169 53.050 -0.357 0.000 0.852 49 N CB -0.279 37.674 38.487 -0.890 0.000 1.003 49 N HN 0.451 nan 8.380 nan 0.000 0.424 50 L N -1.522 119.577 121.223 -0.207 0.000 2.093 50 L HA -0.106 4.239 4.340 0.009 0.000 0.208 50 L C 1.430 178.212 176.870 -0.147 0.000 1.085 50 L CA 1.139 55.917 54.840 -0.104 0.000 0.755 50 L CB -0.168 41.812 42.059 -0.131 0.000 0.904 50 L HN 0.361 nan 8.230 nan 0.000 0.435 51 W N -1.029 120.304 121.300 0.055 0.000 2.808 51 W HA 0.208 4.872 4.660 0.008 0.000 0.266 51 W C 0.468 177.016 176.519 0.049 0.000 1.247 51 W CA -0.596 56.781 57.345 0.055 0.000 1.440 51 W CB 0.309 29.783 29.460 0.025 0.000 1.040 51 W HN -0.173 nan 8.180 nan 0.000 0.606 52 L N 1.828 123.202 121.223 0.252 0.000 2.410 52 L HA 0.174 4.519 4.340 0.009 0.000 0.273 52 L C 1.263 178.228 176.870 0.159 0.000 1.144 52 L CA 0.221 55.168 54.840 0.179 0.000 0.863 52 L CB 0.781 42.917 42.059 0.128 0.000 1.140 52 L HN 0.016 nan 8.230 nan 0.000 0.463 53 R N 2.163 122.751 120.500 0.148 0.000 2.237 53 R HA 0.073 4.419 4.340 0.009 0.000 0.195 53 R C 1.110 177.479 176.300 0.115 0.000 0.956 53 R CA 0.253 56.433 56.100 0.133 0.000 1.029 53 R CB 0.364 30.742 30.300 0.129 0.000 0.972 53 R HN 0.514 nan 8.270 nan 0.000 0.493 54 V N 0.226 120.200 119.914 0.100 0.000 3.605 54 V HA 0.275 4.400 4.120 0.009 0.000 0.284 54 V C 0.645 176.790 176.094 0.085 0.000 1.386 54 V CA -0.023 62.329 62.300 0.086 0.000 1.053 54 V CB 0.712 32.578 31.823 0.070 0.000 0.857 54 V HN 0.173 nan 8.190 nan 0.000 0.436 55 A N 0.493 123.368 122.820 0.092 0.000 2.407 55 A HA 0.275 4.601 4.320 0.009 0.000 0.248 55 A C 0.992 178.639 177.584 0.105 0.000 1.082 55 A CA -0.027 52.064 52.037 0.091 0.000 0.785 55 A CB 0.174 19.231 19.000 0.096 0.000 1.020 55 A HN 0.299 nan 8.150 nan 0.000 0.489 56 D N 0.388 120.845 120.400 0.095 0.000 2.137 56 D HA 0.042 4.688 4.640 0.009 0.000 0.202 56 D C 0.858 177.228 176.300 0.117 0.000 0.970 56 D CA 1.467 55.533 54.000 0.110 0.000 0.837 56 D CB 0.114 40.966 40.800 0.087 0.000 0.981 56 D HN 0.770 nan 8.370 nan 0.000 0.475 57 R N -1.516 119.045 120.500 0.102 0.000 2.728 57 R HA 0.563 4.908 4.340 0.009 0.000 0.274 57 R C -1.848 174.510 176.300 0.098 0.000 1.030 57 R CA -0.826 55.337 56.100 0.105 0.000 0.876 57 R CB 1.148 31.507 30.300 0.099 0.000 1.259 57 R HN -0.239 nan 8.270 nan 0.000 0.468 58 V N 1.515 121.486 119.914 0.096 0.000 2.448 58 V HA 0.489 4.614 4.120 0.009 0.000 0.295 58 V C -0.523 175.613 176.094 0.070 0.000 1.025 58 V CA -0.675 61.677 62.300 0.087 0.000 0.859 58 V CB 1.618 33.492 31.823 0.085 0.000 0.988 58 V HN 0.631 nan 8.190 nan 0.000 0.431 59 K N 4.595 125.025 120.400 0.051 0.000 2.340 59 K HA 0.690 5.015 4.320 0.009 0.000 0.244 59 K C -1.168 175.454 176.600 0.038 0.000 0.973 59 K CA -0.877 55.454 56.287 0.074 0.000 0.828 59 K CB 2.920 35.467 32.500 0.078 0.000 1.226 59 K HN 0.441 nan 8.250 nan 0.000 0.437 60 I N 1.961 122.585 120.570 0.089 0.000 2.342 60 I HA 0.104 4.279 4.170 0.009 0.000 0.291 60 I C -0.277 175.849 176.117 0.015 0.000 1.010 60 I CA -0.925 60.409 61.300 0.057 0.000 1.308 60 I CB 1.434 39.493 38.000 0.097 0.000 1.400 60 I HN 0.171 nan 8.210 nan 0.000 0.488 61 V N 7.949 127.874 119.914 0.018 0.000 2.389 61 V HA 0.048 4.173 4.120 0.009 0.000 0.264 61 V C 0.954 177.002 176.094 -0.077 0.000 1.049 61 V CA -0.156 62.150 62.300 0.010 0.000 0.932 61 V CB 1.169 33.034 31.823 0.071 0.000 1.011 61 V HN 0.644 nan 8.190 nan 0.000 0.475 62 V N 4.175 123.981 119.914 -0.179 0.000 2.535 62 V HA 0.330 4.455 4.120 0.009 0.000 0.246 62 V C 1.154 177.116 176.094 -0.219 0.000 1.045 62 V CA 1.562 63.643 62.300 -0.365 0.000 1.058 62 V CB -0.238 31.146 31.823 -0.732 0.000 0.689 62 V HN 0.970 nan 8.190 nan 0.000 0.461 63 G N -1.378 107.362 108.800 -0.101 0.000 2.466 63 G HA2 0.531 4.496 3.960 0.009 0.000 0.291 63 G HA3 0.531 4.496 3.960 0.009 0.000 0.291 63 G C -2.090 172.799 174.900 -0.017 0.000 1.460 63 G CA -0.309 44.783 45.100 -0.012 0.000 0.791 63 G HN -0.050 nan 8.290 nan 0.000 0.505 64 V N 0.579 120.496 119.914 0.006 0.000 2.733 64 V HA 0.862 4.987 4.120 0.009 0.000 0.306 64 V C -0.748 175.358 176.094 0.021 0.000 1.084 64 V CA -0.612 61.623 62.300 -0.109 0.000 0.905 64 V CB 0.975 32.744 31.823 -0.089 0.000 1.010 64 V HN 1.277 nan 8.190 nan 0.000 0.424 65 F N 1.404 121.352 119.950 -0.003 0.000 2.817 65 F HA 0.732 5.264 4.527 0.010 0.000 0.317 65 F C -1.000 174.801 175.800 0.002 0.000 1.168 65 F CA -1.412 56.586 58.000 -0.004 0.000 0.911 65 F CB 1.460 40.459 39.000 -0.001 0.000 1.337 65 F HN 0.230 nan 8.300 nan 0.000 0.464 66 K N 1.103 121.681 120.400 0.298 0.000 2.130 66 K HA 0.875 5.200 4.320 0.009 0.000 0.268 66 K C -1.127 175.640 176.600 0.279 0.000 0.983 66 K CA -0.938 55.462 56.287 0.189 0.000 0.893 66 K CB 1.909 34.469 32.500 0.100 0.000 1.066 66 K HN 0.954 nan 8.250 nan 0.000 0.450 67 A N 0.717 123.642 122.820 0.175 0.000 2.513 67 A HA 0.372 4.697 4.320 0.009 0.000 0.296 67 A C 0.041 177.639 177.584 0.024 0.000 1.052 67 A CA -0.673 51.447 52.037 0.138 0.000 0.714 67 A CB 1.208 20.357 19.000 0.248 0.000 1.279 67 A HN 0.763 nan 8.150 nan 0.000 0.397 68 T N -2.043 112.503 114.554 -0.013 0.000 3.043 68 T HA 0.376 4.732 4.350 0.009 0.000 0.272 68 T C 0.611 175.235 174.700 -0.128 0.000 0.990 68 T CA 0.893 62.953 62.100 -0.066 0.000 0.897 68 T CB -0.310 68.542 68.868 -0.027 0.000 1.111 68 T HN 1.487 nan 8.240 nan 0.000 0.529 69 T N -1.331 113.155 114.554 -0.114 0.000 2.916 69 T HA 0.644 4.999 4.350 0.009 0.000 0.292 69 T C 0.209 174.822 174.700 -0.146 0.000 1.055 69 T CA -0.806 61.214 62.100 -0.134 0.000 1.009 69 T CB 1.188 70.050 68.868 -0.009 0.000 1.118 69 T HN -0.131 nan 8.240 nan 0.000 0.497 70 F N 0.731 120.708 119.950 0.045 0.000 2.216 70 F HA 0.037 4.569 4.527 0.009 0.000 0.300 70 F C 2.046 177.905 175.800 0.097 0.000 1.085 70 F CA 0.994 59.031 58.000 0.061 0.000 1.326 70 F CB -0.507 38.504 39.000 0.018 0.000 1.027 70 F HN 0.547 nan 8.300 nan 0.000 0.497 71 D N -0.185 120.346 120.400 0.220 0.000 2.178 71 D HA -0.159 4.486 4.640 0.009 0.000 0.202 71 D C 2.159 178.576 176.300 0.195 0.000 0.974 71 D CA 0.976 55.085 54.000 0.181 0.000 0.841 71 D CB -0.297 40.563 40.800 0.100 0.000 0.953 71 D HN 0.385 nan 8.370 nan 0.000 0.478 72 E N -0.148 120.127 120.200 0.126 0.000 2.072 72 E HA -0.131 4.224 4.350 0.009 0.000 0.190 72 E C 2.018 178.670 176.600 0.087 0.000 0.982 72 E CA 0.245 56.691 56.400 0.077 0.000 0.803 72 E CB 0.006 29.734 29.700 0.046 0.000 0.755 72 E HN 0.064 nan 8.360 nan 0.000 0.453 73 L N 0.615 121.943 121.223 0.174 0.000 2.042 73 L HA -0.150 4.196 4.340 0.009 0.000 0.210 73 L C 2.052 179.069 176.870 0.245 0.000 1.076 73 L CA 1.686 56.693 54.840 0.277 0.000 0.749 73 L CB -0.846 41.395 42.059 0.303 0.000 0.893 73 L HN 0.222 nan 8.230 nan 0.000 0.432 74 F N 0.554 120.575 119.950 0.118 0.000 2.046 74 F HA -0.234 4.298 4.527 0.009 0.000 0.297 74 F C 2.445 178.258 175.800 0.022 0.000 1.123 74 F CA 2.148 60.196 58.000 0.080 0.000 1.199 74 F CB -0.301 38.742 39.000 0.072 0.000 0.972 74 F HN 0.156 nan 8.300 nan 0.000 0.474 75 E N 0.564 120.771 120.200 0.011 0.000 2.077 75 E HA -0.190 4.165 4.350 0.009 0.000 0.193 75 E C 2.155 178.592 176.600 -0.271 0.000 0.989 75 E CA 1.400 57.711 56.400 -0.150 0.000 0.800 75 E CB -0.381 29.315 29.700 -0.007 0.000 0.746 75 E HN 0.519 nan 8.360 nan 0.000 0.452 76 K N -0.023 120.149 120.400 -0.380 0.000 2.217 76 K HA 0.004 4.329 4.320 0.009 0.000 0.202 76 K C 2.140 178.376 176.600 -0.607 0.000 1.051 76 K CA 1.035 56.882 56.287 -0.735 0.000 0.952 76 K CB 0.038 31.670 32.500 -1.446 0.000 0.736 76 K HN 0.003 nan 8.250 nan 0.000 0.453 77 T N 1.920 116.328 114.554 -0.243 0.000 2.812 77 T HA -0.128 4.228 4.350 0.009 0.000 0.264 77 T C 1.696 176.489 174.700 0.155 0.000 1.042 77 T CA 1.512 63.710 62.100 0.163 0.000 1.140 77 T CB -0.044 68.961 68.868 0.229 0.000 0.870 77 T HN 0.379 nan 8.240 nan 0.000 0.445 78 K N 1.612 121.926 120.400 -0.144 0.000 2.365 78 K HA 0.269 4.595 4.320 0.009 0.000 0.199 78 K C 2.192 178.762 176.600 -0.049 0.000 1.045 78 K CA 0.932 57.138 56.287 -0.136 0.000 0.962 78 K CB -0.144 32.103 32.500 -0.423 0.000 0.759 78 K HN 0.232 nan 8.250 nan 0.000 0.469 79 A N 1.466 124.228 122.820 -0.097 0.000 2.167 79 A HA 0.150 4.475 4.320 0.009 0.000 0.214 79 A C 0.867 178.397 177.584 -0.090 0.000 1.151 79 A CA 0.140 52.116 52.037 -0.101 0.000 0.735 79 A CB -0.337 18.575 19.000 -0.147 0.000 0.802 79 A HN 0.235 nan 8.150 nan 0.000 0.467 80 L N 0.610 121.792 121.223 -0.069 0.000 2.395 80 L HA 0.262 4.607 4.340 0.009 0.000 0.269 80 L C -1.959 174.739 176.870 -0.286 0.000 1.133 80 L CA -1.959 52.743 54.840 -0.229 0.000 0.812 80 L CB 0.776 42.604 42.059 -0.386 0.000 1.125 80 L HN 0.035 nan 8.230 nan 0.000 0.452 81 P HA 0.009 nan 4.420 nan 0.000 0.225 81 P C 0.209 177.381 177.300 -0.213 0.000 1.813 81 P CA -0.163 62.797 63.100 -0.232 0.000 1.013 81 P CB -0.190 31.361 31.700 -0.248 0.000 1.961 82 W N 2.105 123.376 121.300 -0.049 0.000 2.350 82 W HA -0.182 4.483 4.660 0.008 0.000 0.289 82 W C 2.272 178.720 176.519 -0.118 0.000 1.215 82 W CA 1.101 58.428 57.345 -0.031 0.000 1.236 82 W CB -0.444 28.938 29.460 -0.131 0.000 1.130 82 W HN 0.269 nan 8.180 nan 0.000 0.541 83 E N 0.218 120.408 120.200 -0.015 0.000 2.333 83 E HA -0.203 4.152 4.350 0.009 0.000 0.198 83 E C 0.840 177.291 176.600 -0.248 0.000 1.007 83 E CA 1.525 57.827 56.400 -0.163 0.000 0.845 83 E CB -0.603 28.840 29.700 -0.428 0.000 0.766 83 E HN 0.262 nan 8.360 nan 0.000 0.507 84 D N -0.035 120.127 120.400 -0.398 0.000 2.224 84 D HA -0.083 4.562 4.640 0.009 0.000 0.205 84 D C 1.130 176.873 176.300 -0.930 0.000 0.965 84 D CA 0.945 54.533 54.000 -0.686 0.000 0.852 84 D CB -0.167 40.099 40.800 -0.889 0.000 0.947 84 D HN 0.405 nan 8.370 nan 0.000 0.494 85 Y N -0.432 119.649 120.300 -0.366 0.000 2.558 85 Y HA 0.300 4.856 4.550 0.009 0.000 0.273 85 Y C 0.861 176.566 175.900 -0.324 0.000 1.100 85 Y CA -0.078 57.825 58.100 -0.330 0.000 1.276 85 Y CB 0.511 38.877 38.460 -0.156 0.000 1.196 85 Y HN -0.228 nan 8.280 nan 0.000 0.527 86 L N 3.151 124.255 121.223 -0.199 0.000 2.276 86 L HA 0.422 4.767 4.340 0.009 0.000 0.286 86 L C -2.527 174.286 176.870 -0.095 0.000 1.024 86 L CA -2.128 52.454 54.840 -0.430 0.000 0.826 86 L CB 1.214 43.039 42.059 -0.390 0.000 1.211 86 L HN -0.171 nan 8.230 nan 0.000 0.422 87 P HA 0.128 nan 4.420 nan 0.000 0.274 87 P C 1.105 178.303 177.300 -0.169 0.000 1.260 87 P CA -0.465 62.650 63.100 0.026 0.000 0.793 87 P CB 0.917 32.686 31.700 0.115 0.000 1.048 88 L N 0.216 121.198 121.223 -0.401 0.000 2.051 88 L HA -0.213 4.132 4.340 0.009 0.000 0.214 88 L C 1.441 178.214 176.870 -0.162 0.000 1.076 88 L CA 2.011 56.559 54.840 -0.486 0.000 0.758 88 L CB -0.836 40.980 42.059 -0.403 0.000 0.890 88 L HN 0.495 nan 8.230 nan 0.000 0.433 89 D N -0.519 119.856 120.400 -0.042 0.000 2.388 89 D HA 0.133 4.778 4.640 0.009 0.000 0.221 89 D C 0.606 176.991 176.300 0.141 0.000 1.133 89 D CA -0.103 53.926 54.000 0.048 0.000 0.831 89 D CB -0.127 40.704 40.800 0.051 0.000 0.962 89 D HN 0.109 nan 8.370 nan 0.000 0.502 90 A N 0.541 123.460 122.820 0.165 0.000 2.511 90 A HA 0.157 4.483 4.320 0.009 0.000 0.242 90 A C 0.340 178.175 177.584 0.417 0.000 1.069 90 A CA -0.076 52.149 52.037 0.313 0.000 0.763 90 A CB 0.157 19.185 19.000 0.047 0.000 1.001 90 A HN 0.285 nan 8.150 nan 0.000 0.498 91 Q N 0.892 120.948 119.800 0.427 0.000 2.303 91 Q HA 0.496 4.841 4.340 0.009 0.000 0.257 91 Q C -1.258 175.003 176.000 0.435 0.000 0.941 91 Q CA 0.030 56.007 55.803 0.290 0.000 0.931 91 Q CB 0.990 29.832 28.738 0.174 0.000 1.215 91 Q HN 0.716 nan 8.270 nan 0.000 0.437 92 F N 0.465 120.486 119.950 0.118 0.000 2.710 92 F HA 0.468 5.000 4.527 0.009 0.000 0.345 92 F C -2.668 173.159 175.800 0.045 0.000 1.362 92 F CA -2.728 55.333 58.000 0.101 0.000 1.175 92 F CB 0.607 39.627 39.000 0.033 0.000 1.561 92 F HN 0.239 nan 8.300 nan 0.000 0.593 93 P HA 0.165 nan 4.420 nan 0.000 0.274 93 P C -0.587 176.755 177.300 0.071 0.000 1.231 93 P CA -0.169 62.938 63.100 0.011 0.000 0.790 93 P CB 2.584 34.300 31.700 0.027 0.000 0.951 94 V N 1.930 121.866 119.914 0.038 0.000 2.378 94 V HA 0.541 4.666 4.120 0.009 0.000 0.288 94 V C 0.533 176.658 176.094 0.051 0.000 1.016 94 V CA -0.729 61.605 62.300 0.057 0.000 0.840 94 V CB 0.949 32.796 31.823 0.041 0.000 0.994 94 V HN 0.770 nan 8.190 nan 0.000 0.431 95 A N 3.726 126.587 122.820 0.067 0.000 2.282 95 A HA 0.972 5.297 4.320 0.009 0.000 0.319 95 A C 0.364 177.987 177.584 0.065 0.000 1.121 95 A CA 0.018 52.091 52.037 0.060 0.000 0.836 95 A CB 1.392 20.430 19.000 0.065 0.000 1.146 95 A HN 1.110 nan 8.150 nan 0.000 0.494 96 G N -0.194 108.642 108.800 0.060 0.000 2.619 96 G HA2 0.592 4.557 3.960 0.009 0.000 0.296 96 G HA3 0.592 4.557 3.960 0.009 0.000 0.296 96 G C -1.237 173.699 174.900 0.060 0.000 1.334 96 G CA -0.588 44.550 45.100 0.065 0.000 0.934 96 G HN 0.789 nan 8.290 nan 0.000 0.476 97 K N -0.367 120.069 120.400 0.061 0.000 2.501 97 K HA 0.651 4.976 4.320 0.009 0.000 0.252 97 K C -1.522 175.113 176.600 0.058 0.000 0.934 97 K CA -0.614 55.707 56.287 0.056 0.000 0.797 97 K CB 2.203 34.732 32.500 0.049 0.000 1.270 97 K HN 0.582 nan 8.250 nan 0.000 0.431 98 S N 2.737 118.475 115.700 0.064 0.000 2.575 98 S HA 0.647 5.123 4.470 0.009 0.000 0.278 98 S C -1.673 172.967 174.600 0.067 0.000 1.139 98 S CA -0.543 57.698 58.200 0.068 0.000 0.954 98 S CB 1.297 64.552 63.200 0.093 0.000 1.054 98 S HN 0.513 nan 8.310 nan 0.000 0.483 99 V N 2.043 121.988 119.914 0.052 0.000 2.808 99 V HA 0.684 4.809 4.120 0.009 0.000 0.308 99 V C -0.240 175.875 176.094 0.036 0.000 1.099 99 V CA -1.161 61.164 62.300 0.043 0.000 0.920 99 V CB 1.219 33.060 31.823 0.030 0.000 1.014 99 V HN 1.004 nan 8.190 nan 0.000 0.425 100 K N 1.459 121.880 120.400 0.034 0.000 3.071 100 K HA -0.145 4.180 4.320 0.009 0.000 0.262 100 K C 0.203 176.821 176.600 0.031 0.000 0.977 100 K CA 1.210 57.513 56.287 0.027 0.000 0.721 100 K CB -1.409 31.100 32.500 0.016 0.000 1.293 100 K HN 0.908 nan 8.250 nan 0.000 0.475 101 S N -1.083 114.646 115.700 0.049 0.000 2.542 101 S HA 0.263 4.738 4.470 0.009 0.000 0.293 101 S C 1.234 175.874 174.600 0.067 0.000 1.089 101 S CA -0.924 57.301 58.200 0.041 0.000 0.961 101 S CB 1.973 65.189 63.200 0.027 0.000 1.062 101 S HN 0.186 nan 8.310 nan 0.000 0.483 102 T N 2.051 116.626 114.554 0.035 0.000 2.699 102 T HA -0.077 4.278 4.350 0.009 0.000 0.268 102 T C 0.773 175.488 174.700 0.025 0.000 1.036 102 T CA 1.293 63.419 62.100 0.044 0.000 1.147 102 T CB -0.373 68.489 68.868 -0.009 0.000 0.862 102 T HN 0.426 nan 8.240 nan 0.000 0.446 103 L N 2.816 123.978 121.223 -0.100 0.000 2.415 103 L HA 0.160 4.505 4.340 0.009 0.000 0.269 103 L C 1.155 178.007 176.870 -0.030 0.000 1.244 103 L CA -0.431 54.260 54.840 -0.248 0.000 1.113 103 L CB -0.233 41.598 42.059 -0.381 0.000 1.352 103 L HN 0.454 nan 8.230 nan 0.000 0.433 104 Y N -0.275 120.054 120.300 0.048 0.000 2.448 104 Y HA 0.104 4.660 4.550 0.009 0.000 0.289 104 Y C 1.507 177.475 175.900 0.114 0.000 1.114 104 Y CA -0.388 57.754 58.100 0.070 0.000 1.235 104 Y CB -0.110 38.382 38.460 0.053 0.000 1.045 104 Y HN 0.362 nan 8.280 nan 0.000 0.554 105 S N 1.149 116.723 115.700 -0.209 0.000 2.414 105 S HA 0.209 4.684 4.470 0.009 0.000 0.290 105 S C 1.093 175.734 174.600 0.068 0.000 1.160 105 S CA -0.382 57.784 58.200 -0.056 0.000 1.069 105 S CB 0.473 63.564 63.200 -0.182 0.000 1.012 105 S HN 0.283 nan 8.310 nan 0.000 0.510 106 V N 8.184 128.149 119.914 0.085 0.000 2.343 106 V HA -0.064 4.061 4.120 0.009 0.000 0.247 106 V C -0.760 175.363 176.094 0.049 0.000 1.051 106 V CA 1.601 63.948 62.300 0.079 0.000 1.036 106 V CB -1.367 30.499 31.823 0.073 0.000 0.654 106 V HN 0.652 nan 8.190 nan 0.000 0.451 107 P HA -0.098 nan 4.420 nan 0.000 0.218 107 P C 1.097 178.363 177.300 -0.057 0.000 1.149 107 P CA 1.340 64.433 63.100 -0.012 0.000 0.817 107 P CB -0.038 31.650 31.700 -0.019 0.000 0.785 108 D N -1.282 119.053 120.400 -0.108 0.000 2.149 108 D HA -0.096 4.549 4.640 0.009 0.000 0.201 108 D C 1.978 178.190 176.300 -0.148 0.000 0.972 108 D CA 0.867 54.688 54.000 -0.298 0.000 0.835 108 D CB -0.893 39.509 40.800 -0.663 0.000 0.966 108 D HN 0.135 nan 8.370 nan 0.000 0.476 109 C N 0.913 120.292 119.300 0.133 0.000 2.429 109 C HA -0.121 4.344 4.460 0.009 0.000 0.277 109 C C 2.730 177.795 174.990 0.124 0.000 1.262 109 C CA 0.486 59.648 59.018 0.240 0.000 1.733 109 C CB -0.893 26.977 27.740 0.216 0.000 2.010 109 C HN 0.412 nan 8.230 nan 0.000 0.483 110 Q N 0.738 120.578 119.800 0.066 0.000 2.061 110 Q HA -0.195 4.150 4.340 0.009 0.000 0.204 110 Q C 2.530 178.545 176.000 0.024 0.000 0.984 110 Q CA 1.965 57.794 55.803 0.043 0.000 0.846 110 Q CB -0.366 28.385 28.738 0.022 0.000 0.902 110 Q HN 0.764 nan 8.270 nan 0.000 0.421 111 A N 0.851 123.664 122.820 -0.012 0.000 1.877 111 A HA -0.176 4.149 4.320 0.009 0.000 0.216 111 A C 1.991 179.583 177.584 0.013 0.000 1.186 111 A CA 1.223 53.242 52.037 -0.030 0.000 0.620 111 A CB -0.455 18.490 19.000 -0.092 0.000 0.822 111 A HN 0.257 nan 8.150 nan 0.000 0.443 112 I N -0.199 120.394 120.570 0.038 0.000 2.353 112 I HA -0.130 4.045 4.170 0.009 0.000 0.248 112 I C 2.503 178.752 176.117 0.220 0.000 1.119 112 I CA 0.955 62.344 61.300 0.149 0.000 1.417 112 I CB -1.197 36.934 38.000 0.218 0.000 1.078 112 I HN 0.120 nan 8.210 nan 0.000 0.421 113 V N 1.146 121.156 119.914 0.159 0.000 2.295 113 V HA -0.284 3.841 4.120 0.009 0.000 0.246 113 V C 2.614 178.723 176.094 0.026 0.000 1.049 113 V CA 1.859 64.222 62.300 0.105 0.000 1.024 113 V CB -0.663 31.220 31.823 0.100 0.000 0.648 113 V HN 0.302 nan 8.190 nan 0.000 0.447 114 K N 0.860 121.283 120.400 0.040 0.000 2.032 114 K HA -0.225 4.100 4.320 0.009 0.000 0.209 114 K C 2.190 178.837 176.600 0.079 0.000 1.048 114 K CA 1.863 58.174 56.287 0.040 0.000 0.927 114 K CB -0.427 32.075 32.500 0.004 0.000 0.712 114 K HN 0.343 nan 8.250 nan 0.000 0.441 115 K N -0.454 120.016 120.400 0.117 0.000 2.044 115 K HA -0.181 4.144 4.320 0.009 0.000 0.210 115 K C 1.945 178.716 176.600 0.285 0.000 1.049 115 K CA 1.597 58.005 56.287 0.201 0.000 0.927 115 K CB -0.320 32.307 32.500 0.212 0.000 0.713 115 K HN 0.256 nan 8.250 nan 0.000 0.443 116 A N 1.090 124.042 122.820 0.221 0.000 1.898 116 A HA -0.112 4.213 4.320 0.009 0.000 0.216 116 A C 2.078 179.556 177.584 -0.176 0.000 1.181 116 A CA 1.360 53.304 52.037 -0.156 0.000 0.620 116 A CB -0.471 18.342 19.000 -0.311 0.000 0.819 116 A HN 0.334 nan 8.150 nan 0.000 0.442 117 I N -0.430 120.001 120.570 -0.231 0.000 2.252 117 I HA -0.191 3.984 4.170 0.009 0.000 0.245 117 I C 2.313 178.336 176.117 -0.156 0.000 1.102 117 I CA 0.977 62.004 61.300 -0.454 0.000 1.385 117 I CB -0.344 37.181 38.000 -0.792 0.000 1.064 117 I HN 0.137 nan 8.210 nan 0.000 0.414 118 V N 1.361 121.314 119.914 0.065 0.000 2.332 118 V HA -0.315 3.810 4.120 0.009 0.000 0.248 118 V C 2.367 178.517 176.094 0.092 0.000 1.055 118 V CA 2.161 64.554 62.300 0.155 0.000 1.038 118 V CB -0.966 30.962 31.823 0.174 0.000 0.651 118 V HN 0.554 nan 8.190 nan 0.000 0.450 119 N N 0.542 119.290 118.700 0.079 0.000 2.069 119 N HA -0.248 4.498 4.740 0.009 0.000 0.191 119 N C 2.063 177.593 175.510 0.032 0.000 1.031 119 N CA 2.136 55.235 53.050 0.082 0.000 0.852 119 N CB -0.128 38.441 38.487 0.137 0.000 1.018 119 N HN 0.373 nan 8.380 nan 0.000 0.423 120 R N 1.136 121.631 120.500 -0.009 0.000 2.070 120 R HA -0.080 4.266 4.340 0.009 0.000 0.233 120 R C 2.403 178.710 176.300 0.012 0.000 1.137 120 R CA 2.009 58.112 56.100 0.004 0.000 0.945 120 R CB -1.058 29.284 30.300 0.070 0.000 0.845 120 R HN 0.241 nan 8.270 nan 0.000 0.430 121 V N -1.752 118.179 119.914 0.027 0.000 2.490 121 V HA -0.122 4.003 4.120 0.009 0.000 0.250 121 V C 1.900 178.097 176.094 0.172 0.000 1.061 121 V CA 2.135 64.496 62.300 0.102 0.000 1.064 121 V CB -0.745 31.167 31.823 0.148 0.000 0.670 121 V HN 0.261 nan 8.190 nan 0.000 0.461 122 S N 0.135 115.909 115.700 0.123 0.000 2.368 122 S HA -0.190 4.286 4.470 0.009 0.000 0.224 122 S C 1.936 176.586 174.600 0.084 0.000 1.029 122 S CA 1.813 60.084 58.200 0.118 0.000 0.988 122 S CB -0.328 62.929 63.200 0.094 0.000 0.838 122 S HN 0.860 nan 8.310 nan 0.000 0.462 123 E N 0.933 121.160 120.200 0.045 0.000 2.047 123 E HA -0.150 4.205 4.350 0.009 0.000 0.191 123 E C 1.577 178.167 176.600 -0.016 0.000 0.987 123 E CA 0.902 57.311 56.400 0.015 0.000 0.799 123 E CB 0.080 29.780 29.700 0.000 0.000 0.752 123 E HN 0.129 nan 8.360 nan 0.000 0.449 124 K N -0.190 120.168 120.400 -0.071 0.000 2.296 124 K HA -0.083 4.243 4.320 0.009 0.000 0.200 124 K C 1.175 177.624 176.600 -0.252 0.000 1.048 124 K CA 0.739 56.910 56.287 -0.192 0.000 0.966 124 K CB -0.022 32.301 32.500 -0.296 0.000 0.754 124 K HN 0.313 nan 8.250 nan 0.000 0.466 125 Y N 0.915 121.208 120.300 -0.012 0.000 2.493 125 Y HA 0.197 4.752 4.550 0.009 0.000 0.275 125 Y C -0.112 175.789 175.900 0.001 0.000 1.183 125 Y CA -0.420 57.676 58.100 -0.006 0.000 1.258 125 Y CB -0.057 38.403 38.460 -0.001 0.000 1.108 125 Y HN -0.027 nan 8.280 nan 0.000 0.521 126 R N 0.623 121.183 120.500 0.100 0.000 3.333 126 R HA -0.277 4.069 4.340 0.009 0.000 0.256 126 R C 0.098 176.441 176.300 0.073 0.000 1.010 126 R CA 0.679 56.818 56.100 0.065 0.000 0.680 126 R CB -1.847 28.482 30.300 0.049 0.000 1.102 126 R HN 0.453 nan 8.270 nan 0.000 0.440 127 R N -1.347 119.204 120.500 0.085 0.000 3.627 127 R HA -0.181 4.164 4.340 0.009 0.000 0.281 127 R C 0.120 176.457 176.300 0.061 0.000 1.140 127 R CA 1.087 57.229 56.100 0.070 0.000 0.761 127 R CB -1.555 28.774 30.300 0.049 0.000 1.181 127 R HN 0.471 nan 8.270 nan 0.000 0.472 128 S N -0.361 115.384 115.700 0.075 0.000 2.593 128 S HA 0.058 4.533 4.470 0.009 0.000 0.300 128 S C 1.769 176.385 174.600 0.026 0.000 1.267 128 S CA 0.599 58.828 58.200 0.048 0.000 1.065 128 S CB 0.990 64.215 63.200 0.042 0.000 0.807 128 S HN 0.468 nan 8.310 nan 0.000 0.499 129 G N 4.429 113.240 108.800 0.018 0.000 2.559 129 G HA2 -0.118 3.848 3.960 0.009 0.000 0.216 129 G HA3 -0.118 3.848 3.960 0.009 0.000 0.216 129 G C 1.383 176.284 174.900 0.001 0.000 1.126 129 G CA 0.095 45.201 45.100 0.011 0.000 0.778 129 G HN 0.814 nan 8.290 nan 0.000 0.543 130 R N -0.731 119.762 120.500 -0.011 0.000 2.276 130 R HA 0.225 4.571 4.340 0.009 0.000 0.203 130 R C 0.834 177.105 176.300 -0.048 0.000 1.017 130 R CA -0.302 55.780 56.100 -0.029 0.000 1.010 130 R CB -0.123 30.150 30.300 -0.045 0.000 0.900 130 R HN 0.303 nan 8.270 nan 0.000 0.469 134 T N -2.937 111.653 114.554 0.060 0.000 2.986 134 T HA 0.300 4.655 4.350 0.009 0.000 0.264 134 T C 0.900 175.639 174.700 0.065 0.000 0.964 134 T CA 0.524 62.653 62.100 0.047 0.000 0.895 134 T CB 0.933 69.820 68.868 0.032 0.000 1.163 134 T HN 0.261 nan 8.240 nan 0.000 0.517 135 G N 1.652 110.515 108.800 0.105 0.000 3.310 135 G HA2 0.679 4.644 3.960 0.009 0.000 0.176 135 G HA3 0.679 4.644 3.960 0.009 0.000 0.176 135 G C 0.146 175.133 174.900 0.144 0.000 1.307 135 G CA -0.320 44.850 45.100 0.117 0.000 0.935 135 G HN 0.615 nan 8.290 nan 0.000 0.628 136 A N -0.872 122.066 122.820 0.196 0.000 2.406 136 A HA 0.511 4.837 4.320 0.009 0.000 0.243 136 A C -0.464 177.213 177.584 0.156 0.000 1.082 136 A CA -0.066 52.059 52.037 0.148 0.000 0.786 136 A CB 0.508 19.604 19.000 0.161 0.000 1.029 136 A HN 0.818 nan 8.150 nan 0.000 0.495 137 L N 1.355 122.587 121.223 0.015 0.000 2.264 137 L HA 0.632 4.977 4.340 0.009 0.000 0.289 137 L C -1.432 175.414 176.870 -0.040 0.000 1.044 137 L CA 0.070 54.954 54.840 0.074 0.000 0.807 137 L CB 0.163 42.263 42.059 0.068 0.000 1.192 137 L HN 0.458 nan 8.230 nan 0.000 0.425 138 F N 4.856 124.954 119.950 0.248 0.000 2.451 138 F HA 0.413 4.946 4.527 0.009 0.000 0.367 138 F C 0.223 176.162 175.800 0.231 0.000 1.100 138 F CA -0.808 57.323 58.000 0.218 0.000 1.171 138 F CB 0.661 39.686 39.000 0.041 0.000 1.405 138 F HN 0.253 nan 8.300 nan 0.000 0.482 139 K N 4.721 125.323 120.400 0.335 0.000 2.349 139 K HA 0.378 4.703 4.320 0.009 0.000 0.289 139 K C -0.315 176.434 176.600 0.248 0.000 1.064 139 K CA -0.091 56.341 56.287 0.242 0.000 0.947 139 K CB 1.154 33.760 32.500 0.177 0.000 1.007 139 K HN 0.571 nan 8.250 nan 0.000 0.478 140 L N 2.066 123.422 121.223 0.222 0.000 2.343 140 L HA 0.399 4.744 4.340 0.009 0.000 0.275 140 L C 0.300 177.261 176.870 0.152 0.000 1.056 140 L CA -0.539 54.423 54.840 0.203 0.000 0.804 140 L CB 1.159 43.323 42.059 0.174 0.000 1.203 140 L HN 0.588 nan 8.230 nan 0.000 0.440 141 E N 1.401 121.692 120.200 0.152 0.000 2.272 141 E HA 0.392 4.748 4.350 0.009 0.000 0.269 141 E C -1.791 174.880 176.600 0.118 0.000 0.877 141 E CA -0.619 55.852 56.400 0.118 0.000 0.755 141 E CB 3.122 32.884 29.700 0.103 0.000 1.192 141 E HN 0.330 nan 8.360 nan 0.000 0.422 142 V N 3.765 123.737 119.914 0.097 0.000 2.347 142 V HA 0.473 4.598 4.120 0.009 0.000 0.280 142 V C -1.001 175.128 176.094 0.058 0.000 1.021 142 V CA -0.082 62.267 62.300 0.083 0.000 0.847 142 V CB 1.362 33.244 31.823 0.099 0.000 0.990 142 V HN 0.568 nan 8.190 nan 0.000 0.444 143 S N 7.644 123.363 115.700 0.032 0.000 2.498 143 S HA 0.689 5.165 4.470 0.009 0.000 0.317 143 S C -0.771 173.826 174.600 -0.005 0.000 1.090 143 S CA -0.689 57.526 58.200 0.026 0.000 1.089 143 S CB 0.715 63.936 63.200 0.035 0.000 0.997 143 S HN 0.667 nan 8.310 nan 0.000 0.470 144 I N 5.024 125.598 120.570 0.006 0.000 2.389 144 I HA 0.515 4.691 4.170 0.009 0.000 0.288 144 I C -1.120 175.000 176.117 0.005 0.000 0.999 144 I CA -0.964 60.330 61.300 -0.010 0.000 1.129 144 I CB 1.702 39.701 38.000 -0.002 0.000 1.288 144 I HN 0.409 nan 8.210 nan 0.000 0.444 145 L N 7.115 128.335 121.223 -0.004 0.000 2.441 145 L HA 0.409 4.754 4.340 0.009 0.000 0.270 145 L C 0.059 176.930 176.870 0.002 0.000 0.973 145 L CA -0.445 54.399 54.840 0.007 0.000 0.842 145 L CB 1.084 43.150 42.059 0.012 0.000 1.239 145 L HN 0.543 nan 8.230 nan 0.000 0.406 146 K N 4.148 124.553 120.400 0.008 0.000 3.035 146 K HA -0.233 4.093 4.320 0.009 0.000 0.262 146 K C -0.290 176.312 176.600 0.002 0.000 1.024 146 K CA 0.862 57.153 56.287 0.007 0.000 0.748 146 K CB -1.091 31.413 32.500 0.006 0.000 1.247 146 K HN 0.893 nan 8.250 nan 0.000 0.482 147 D N -1.510 118.890 120.400 -0.001 0.000 3.006 147 D HA -0.172 4.473 4.640 0.009 0.000 0.205 147 D C 0.086 176.379 176.300 -0.012 0.000 1.075 147 D CA 1.626 55.623 54.000 -0.004 0.000 1.000 147 D CB -0.628 40.174 40.800 0.004 0.000 1.097 147 D HN 0.748 nan 8.370 nan 0.000 0.426 148 E N 0.903 121.086 120.200 -0.029 0.000 2.146 148 E HA 0.397 4.753 4.350 0.009 0.000 0.282 148 E C -0.528 175.998 176.600 -0.123 0.000 0.989 148 E CA -0.559 55.803 56.400 -0.065 0.000 0.799 148 E CB 1.212 30.883 29.700 -0.048 0.000 1.088 148 E HN -0.106 nan 8.360 nan 0.000 0.397 149 V N 4.339 124.093 119.914 -0.265 0.000 2.407 149 V HA 0.305 4.431 4.120 0.009 0.000 0.278 149 V C -0.028 175.814 176.094 -0.418 0.000 1.037 149 V CA -0.491 61.572 62.300 -0.396 0.000 0.900 149 V CB 1.556 32.953 31.823 -0.709 0.000 0.983 149 V HN 0.725 nan 8.190 nan 0.000 0.459 150 T N 6.590 121.018 114.554 -0.210 0.000 2.812 150 T HA 0.631 4.986 4.350 0.009 0.000 0.282 150 T C -0.477 174.197 174.700 -0.043 0.000 0.990 150 T CA -0.327 61.705 62.100 -0.114 0.000 0.960 150 T CB 1.026 69.889 68.868 -0.009 0.000 0.948 150 T HN 0.363 nan 8.240 nan 0.000 0.438 151 L N 4.111 125.332 121.223 -0.003 0.000 2.287 151 L HA 0.655 5.001 4.340 0.009 0.000 0.287 151 L C 0.601 177.536 176.870 0.108 0.000 1.022 151 L CA -0.625 54.287 54.840 0.121 0.000 0.814 151 L CB 1.475 43.696 42.059 0.270 0.000 1.217 151 L HN 0.757 nan 8.230 nan 0.000 0.420 152 T N 0.510 115.148 114.554 0.141 0.000 2.906 152 T HA 0.757 5.113 4.350 0.009 0.000 0.295 152 T C -0.511 174.288 174.700 0.166 0.000 1.075 152 T CA -0.750 61.417 62.100 0.112 0.000 1.005 152 T CB 2.004 70.932 68.868 0.101 0.000 1.136 152 T HN 0.283 nan 8.240 nan 0.000 0.498 153 I N 1.501 122.164 120.570 0.155 0.000 2.436 153 I HA 0.345 4.520 4.170 0.009 0.000 0.289 153 I C -0.657 175.634 176.117 0.289 0.000 1.010 153 I CA -0.916 60.534 61.300 0.251 0.000 1.098 153 I CB 1.832 39.988 38.000 0.260 0.000 1.266 153 I HN 0.697 nan 8.210 nan 0.000 0.434 154 D N 3.866 124.445 120.400 0.298 0.000 2.371 154 D HA 0.042 4.687 4.640 0.009 0.000 0.256 154 D C 1.175 177.658 176.300 0.305 0.000 1.193 154 D CA 0.085 54.233 54.000 0.248 0.000 0.881 154 D CB 1.199 42.111 40.800 0.186 0.000 1.143 154 D HN 0.707 nan 8.370 nan 0.000 0.473 155 T N -0.234 114.427 114.554 0.178 0.000 3.044 155 T HA 0.066 4.421 4.350 0.009 0.000 0.250 155 T C 1.401 176.054 174.700 -0.078 0.000 1.081 155 T CA 0.316 62.391 62.100 -0.042 0.000 1.040 155 T CB 0.134 68.975 68.868 -0.044 0.000 0.962 155 T HN 0.166 nan 8.240 nan 0.000 0.506 156 S N 0.326 116.058 115.700 0.054 0.000 2.412 156 S HA 0.555 5.030 4.470 0.009 0.000 0.223 156 S C 1.672 176.323 174.600 0.086 0.000 1.048 156 S CA 0.468 58.766 58.200 0.165 0.000 0.954 156 S CB -0.203 63.103 63.200 0.177 0.000 0.840 156 S HN 0.989 nan 8.310 nan 0.000 0.503 157 G N 1.675 110.490 108.800 0.025 0.000 2.947 157 G HA2 -0.083 3.882 3.960 0.009 0.000 0.251 157 G HA3 -0.083 3.882 3.960 0.009 0.000 0.251 157 G C 0.143 175.026 174.900 -0.028 0.000 1.481 157 G CA -0.264 44.818 45.100 -0.029 0.000 1.006 157 G HN 1.036 nan 8.290 nan 0.000 0.561 158 A N 1.349 124.118 122.820 -0.086 0.000 2.498 158 A HA 0.610 4.935 4.320 0.009 0.000 0.239 158 A C 1.391 178.937 177.584 -0.062 0.000 1.068 158 A CA 1.353 53.332 52.037 -0.098 0.000 0.766 158 A CB -0.180 18.714 19.000 -0.175 0.000 1.003 158 A HN 2.365 nan 8.150 nan 0.000 0.497 159 G N 0.372 109.146 108.800 -0.044 0.000 2.391 159 G HA2 0.270 4.235 3.960 0.009 0.000 0.234 159 G HA3 0.270 4.235 3.960 0.009 0.000 0.234 159 G C 0.793 175.674 174.900 -0.032 0.000 1.284 159 G CA -0.376 44.740 45.100 0.026 0.000 0.873 159 G HN 0.768 nan 8.290 nan 0.000 0.549 160 L N 1.161 122.434 121.223 0.082 0.000 2.353 160 L HA -0.104 4.241 4.340 0.009 0.000 0.220 160 L C 2.550 179.458 176.870 0.062 0.000 1.133 160 L CA 1.540 56.438 54.840 0.097 0.000 0.798 160 L CB -0.542 41.614 42.059 0.161 0.000 0.922 160 L HN 0.959 nan 8.230 nan 0.000 0.445 161 H N -0.080 119.002 119.070 0.020 0.000 2.489 161 H HA -0.079 4.483 4.556 0.010 0.000 0.293 161 H C 0.788 176.069 175.328 -0.077 0.000 1.066 161 H CA 0.598 56.641 56.048 -0.009 0.000 1.305 161 H CB -0.318 29.441 29.762 -0.005 0.000 1.386 161 H HN 0.150 nan 8.280 nan 0.000 0.551 162 K N 1.587 121.634 120.400 -0.588 0.000 2.111 162 K HA 0.098 4.424 4.320 0.009 0.000 0.249 162 K C 0.371 176.786 176.600 -0.309 0.000 1.157 162 K CA -0.232 55.757 56.287 -0.497 0.000 1.048 162 K CB 0.503 32.700 32.500 -0.505 0.000 1.498 162 K HN 0.202 nan 8.250 nan 0.000 0.344 163 R N 0.272 120.600 120.500 -0.288 0.000 2.148 163 R HA -0.055 4.291 4.340 0.009 0.000 0.227 163 R C 1.504 177.709 176.300 -0.158 0.000 1.103 163 R CA 1.184 57.188 56.100 -0.159 0.000 0.983 163 R CB 0.075 30.356 30.300 -0.032 0.000 0.874 163 R HN 0.884 nan 8.270 nan 0.000 0.451 164 G N -1.255 107.397 108.800 -0.246 0.000 2.296 164 G HA2 -0.277 3.689 3.960 0.009 0.000 0.188 164 G HA3 -0.277 3.689 3.960 0.009 0.000 0.188 164 G C 0.656 175.506 174.900 -0.084 0.000 1.000 164 G CA 0.085 45.091 45.100 -0.158 0.000 0.672 164 G HN 0.412 nan 8.290 nan 0.000 0.483 165 Y N 0.213 120.492 120.300 -0.034 0.000 2.482 165 Y HA 0.604 5.158 4.550 0.008 0.000 0.270 165 Y C 1.769 177.657 175.900 -0.019 0.000 1.152 165 Y CA 0.099 58.189 58.100 -0.017 0.000 1.292 165 Y CB 0.235 38.698 38.460 0.005 0.000 1.070 165 Y HN 0.131 nan 8.280 nan 0.000 0.528 166 R N 0.956 121.355 120.500 -0.170 0.000 2.629 166 R HA 0.333 4.678 4.340 0.009 0.000 0.386 166 R C -0.566 175.683 176.300 -0.086 0.000 1.071 166 R CA -0.269 55.781 56.100 -0.083 0.000 1.104 166 R CB 0.280 30.472 30.300 -0.181 0.000 1.370 166 R HN 0.324 nan 8.270 nan 0.000 0.574 167 L N 0.562 121.733 121.223 -0.087 0.000 2.467 167 L HA 0.121 4.466 4.340 0.009 0.000 0.270 167 L C 1.208 178.046 176.870 -0.053 0.000 1.205 167 L CA 0.488 55.277 54.840 -0.086 0.000 0.828 167 L CB 0.433 42.437 42.059 -0.093 0.000 1.101 167 L HN 0.259 nan 8.230 nan 0.000 0.479 168 A N 2.018 124.808 122.820 -0.050 0.000 2.905 168 A HA -0.231 4.094 4.320 0.009 0.000 0.260 168 A C 0.889 178.458 177.584 -0.025 0.000 1.398 168 A CA 1.351 53.367 52.037 -0.035 0.000 0.840 168 A CB -1.912 17.069 19.000 -0.033 0.000 1.059 168 A HN 0.883 nan 8.150 nan 0.000 0.647 169 Q N -1.386 118.400 119.800 -0.023 0.000 2.118 169 Q HA 0.431 4.777 4.340 0.009 0.000 0.219 169 Q C 1.059 177.056 176.000 -0.005 0.000 0.794 169 Q CA 0.614 56.409 55.803 -0.013 0.000 1.035 169 Q CB 0.951 29.683 28.738 -0.010 0.000 1.177 169 Q HN 2.115 nan 8.270 nan 0.000 0.478 170 G N 1.467 110.265 108.800 -0.004 0.000 2.698 170 G HA2 -0.304 3.661 3.960 0.009 0.000 0.233 170 G HA3 -0.304 3.661 3.960 0.009 0.000 0.233 170 G C 0.237 175.148 174.900 0.018 0.000 1.352 170 G CA 0.109 45.213 45.100 0.006 0.000 0.879 170 G HN 0.510 nan 8.290 nan 0.000 0.567 171 S N -1.756 113.956 115.700 0.021 0.000 2.900 171 S HA 0.619 5.095 4.470 0.009 0.000 0.253 171 S C 1.968 176.576 174.600 0.014 0.000 1.029 171 S CA 1.103 59.318 58.200 0.025 0.000 1.096 171 S CB 0.697 63.913 63.200 0.027 0.000 1.067 171 S HN 2.218 nan 8.310 nan 0.000 0.610 172 A N 2.793 125.622 122.820 0.014 0.000 1.917 172 A HA 0.128 4.453 4.320 0.009 0.000 0.219 172 A C -0.886 176.711 177.584 0.022 0.000 1.182 172 A CA 1.120 53.166 52.037 0.015 0.000 0.633 172 A CB -2.072 16.935 19.000 0.013 0.000 0.819 172 A HN 0.586 nan 8.150 nan 0.000 0.448 173 P HA 0.260 nan 4.420 nan 0.000 0.275 173 P C 0.244 177.566 177.300 0.037 0.000 1.270 173 P CA -0.708 62.414 63.100 0.037 0.000 0.791 173 P CB 0.311 32.038 31.700 0.046 0.000 1.089 174 I N 0.219 120.817 120.570 0.048 0.000 2.845 174 I HA -0.098 4.077 4.170 0.009 0.000 0.296 174 I C 0.792 176.931 176.117 0.038 0.000 1.216 174 I CA 0.102 61.429 61.300 0.045 0.000 1.438 174 I CB 0.190 38.226 38.000 0.059 0.000 1.342 174 I HN 0.235 nan 8.210 nan 0.000 0.577 175 K N 5.504 125.907 120.400 0.005 0.000 2.401 175 K HA -0.023 4.302 4.320 0.009 0.000 0.278 175 K C 0.809 177.433 176.600 0.039 0.000 1.018 175 K CA -0.075 56.193 56.287 -0.032 0.000 0.981 175 K CB 0.857 33.283 32.500 -0.123 0.000 0.933 175 K HN 0.599 nan 8.250 nan 0.000 0.477 176 E N 0.847 121.103 120.200 0.094 0.000 2.118 176 E HA -0.150 4.205 4.350 0.009 0.000 0.195 176 E C 0.577 177.250 176.600 0.123 0.000 0.992 176 E CA 1.567 58.049 56.400 0.137 0.000 0.804 176 E CB -0.229 29.558 29.700 0.144 0.000 0.741 176 E HN 0.816 nan 8.360 nan 0.000 0.458 180 A N 0.706 123.571 122.820 0.074 0.000 1.902 180 A HA 0.257 4.582 4.320 0.009 0.000 0.217 180 A C 2.405 180.024 177.584 0.059 0.000 1.181 180 A CA 2.627 54.706 52.037 0.069 0.000 0.623 180 A CB -1.077 17.976 19.000 0.088 0.000 0.818 180 A HN 1.683 nan 8.150 nan 0.000 0.443 181 A N -0.128 122.727 122.820 0.057 0.000 1.883 181 A HA -0.111 4.214 4.320 0.009 0.000 0.217 181 A C 2.191 179.795 177.584 0.033 0.000 1.186 181 A CA 1.615 53.679 52.037 0.046 0.000 0.624 181 A CB -0.671 18.357 19.000 0.045 0.000 0.822 181 A HN 0.491 nan 8.150 nan 0.000 0.444 182 L N -0.530 120.712 121.223 0.032 0.000 2.012 182 L HA -0.190 4.155 4.340 0.009 0.000 0.210 182 L C 2.573 179.433 176.870 -0.017 0.000 1.073 182 L CA 1.434 56.282 54.840 0.014 0.000 0.748 182 L CB -0.753 41.324 42.059 0.030 0.000 0.891 182 L HN 0.273 nan 8.230 nan 0.000 0.431 183 V N 0.156 120.084 119.914 0.024 0.000 2.343 183 V HA -0.287 3.838 4.120 0.009 0.000 0.247 183 V C 2.367 178.493 176.094 0.053 0.000 1.051 183 V CA 1.617 63.948 62.300 0.051 0.000 1.036 183 V CB -0.439 31.411 31.823 0.044 0.000 0.654 183 V HN 0.369 nan 8.190 nan 0.000 0.451 184 L N -0.817 120.434 121.223 0.047 0.000 2.275 184 L HA -0.092 4.253 4.340 0.009 0.000 0.215 184 L C 2.177 179.052 176.870 0.008 0.000 1.119 184 L CA 1.050 55.915 54.840 0.042 0.000 0.790 184 L CB -0.348 41.737 42.059 0.044 0.000 0.919 184 L HN 0.323 nan 8.230 nan 0.000 0.443 185 L N -0.770 120.444 121.223 -0.015 0.000 2.418 185 L HA 0.001 4.346 4.340 0.009 0.000 0.218 185 L C 1.574 178.388 176.870 -0.092 0.000 1.125 185 L CA 0.118 54.949 54.840 -0.015 0.000 0.835 185 L CB -0.481 41.592 42.059 0.022 0.000 0.953 185 L HN 0.368 nan 8.230 nan 0.000 0.454 186 T N -3.566 110.830 114.554 -0.262 0.000 2.788 186 T HA 0.067 4.422 4.350 0.009 0.000 0.280 186 T C 1.277 175.900 174.700 -0.128 0.000 0.984 186 T CA -0.057 61.752 62.100 -0.486 0.000 0.972 186 T CB 1.275 69.708 68.868 -0.724 0.000 1.039 186 T HN 0.169 nan 8.240 nan 0.000 0.530 187 S N -1.363 114.306 115.700 -0.052 0.000 2.607 187 S HA 0.027 4.502 4.470 0.009 0.000 0.224 187 S C 0.261 174.916 174.600 0.092 0.000 0.969 187 S CA -0.792 57.406 58.200 -0.003 0.000 0.927 187 S CB -0.851 62.346 63.200 -0.005 0.000 0.772 187 S HN 0.751 nan 8.310 nan 0.000 0.533 188 W N 3.693 124.978 121.300 -0.026 0.000 2.193 188 W HA 0.346 5.011 4.660 0.009 0.000 0.338 188 W C 0.198 176.764 176.519 0.078 0.000 1.310 188 W CA 0.181 57.557 57.345 0.052 0.000 1.243 188 W CB 0.217 29.756 29.460 0.132 0.000 1.165 188 W HN 0.264 nan 8.180 nan 0.000 0.566 189 H N 7.298 125.802 119.070 -0.945 0.000 2.851 189 H HA 0.269 4.830 4.556 0.008 0.000 0.372 189 H C -1.874 172.539 175.328 -1.525 0.000 1.158 189 H CA -2.031 53.401 56.048 -1.026 0.000 1.159 189 H CB 2.801 32.263 29.762 -0.500 0.000 1.757 189 H HN 0.220 nan 8.280 nan 0.000 0.546 190 P HA -0.047 nan 4.420 nan 0.000 0.234 190 P C 0.353 177.511 177.300 -0.237 0.000 1.167 190 P CA 0.620 63.212 63.100 -0.847 0.000 0.763 190 P CB 0.429 31.783 31.700 -0.576 0.000 0.835 191 D N -0.194 120.201 120.400 -0.008 0.000 2.371 191 D HA 0.002 4.647 4.640 0.009 0.000 0.221 191 D C 0.820 177.119 176.300 -0.003 0.000 0.986 191 D CA 0.703 54.727 54.000 0.039 0.000 0.899 191 D CB 0.038 40.860 40.800 0.035 0.000 0.902 191 D HN 0.270 nan 8.370 nan 0.000 0.530 192 R N 0.125 120.607 120.500 -0.029 0.000 2.732 192 R HA 0.445 4.790 4.340 0.009 0.000 0.278 192 R C -2.496 173.956 176.300 0.254 0.000 0.976 192 R CA -1.847 54.282 56.100 0.049 0.000 0.963 192 R CB 1.342 31.649 30.300 0.012 0.000 1.150 192 R HN -0.156 nan 8.270 nan 0.000 0.478 193 P HA 0.013 nan 4.420 nan 0.000 0.269 193 P C -1.281 176.182 177.300 0.272 0.000 1.215 193 P CA 0.130 63.335 63.100 0.175 0.000 0.780 193 P CB 0.435 32.131 31.700 -0.007 0.000 0.898 194 F N 2.600 122.644 119.950 0.158 0.000 2.565 194 F HA 0.600 5.133 4.527 0.010 0.000 0.313 194 F C -1.505 174.400 175.800 0.174 0.000 1.091 194 F CA -0.731 57.253 58.000 -0.026 0.000 0.915 194 F CB 1.511 40.222 39.000 -0.482 0.000 1.208 194 F HN 0.190 nan 8.300 nan 0.000 0.453 195 Y N 5.141 125.318 120.300 -0.204 0.000 2.362 195 Y HA 0.330 4.886 4.550 0.011 0.000 0.326 195 Y C -1.763 173.969 175.900 -0.280 0.000 1.083 195 Y CA -1.733 56.298 58.100 -0.116 0.000 1.073 195 Y CB 1.226 39.576 38.460 -0.183 0.000 1.211 195 Y HN 0.591 nan 8.280 nan 0.000 0.433 196 D N 8.556 128.878 120.400 -0.130 0.000 2.427 196 D HA 0.384 5.029 4.640 0.009 0.000 0.226 196 D C -2.216 173.824 176.300 -0.434 0.000 1.076 196 D CA -2.466 51.383 54.000 -0.253 0.000 0.849 196 D CB 2.168 43.006 40.800 0.063 0.000 1.052 196 D HN 0.355 nan 8.370 nan 0.000 0.515 197 P HA 0.017 nan 4.420 nan 0.000 0.245 197 P C 0.078 177.281 177.300 -0.161 0.000 1.206 197 P CA 0.146 62.868 63.100 -0.630 0.000 0.781 197 P CB 0.634 31.931 31.700 -0.672 0.000 0.994 198 V N 1.146 121.001 119.914 -0.099 0.000 2.464 198 V HA 0.054 4.179 4.120 0.009 0.000 0.255 198 V C 1.612 177.718 176.094 0.020 0.000 0.946 198 V CA -0.377 61.910 62.300 -0.022 0.000 0.988 198 V CB -0.126 31.677 31.823 -0.034 0.000 1.210 198 V HN 0.190 nan 8.190 nan 0.000 0.523 199 C N -0.248 119.091 119.300 0.064 0.000 2.539 199 C HA 0.503 4.969 4.460 0.009 0.000 0.268 199 C C 1.962 177.005 174.990 0.089 0.000 1.395 199 C CA 0.232 59.318 59.018 0.114 0.000 1.757 199 C CB -1.154 26.727 27.740 0.235 0.000 1.851 199 C HN 1.054 nan 8.230 nan 0.000 0.545 200 G N 1.941 110.773 108.800 0.054 0.000 2.652 200 G HA2 -0.389 3.576 3.960 0.009 0.000 0.318 200 G HA3 -0.389 3.576 3.960 0.009 0.000 0.318 200 G C 1.077 175.965 174.900 -0.020 0.000 1.295 200 G CA 1.992 47.105 45.100 0.021 0.000 0.999 200 G HN 1.554 nan 8.290 nan 0.000 0.548 201 S N 0.664 116.349 115.700 -0.025 0.000 2.660 201 S HA 0.381 4.857 4.470 0.009 0.000 0.228 201 S C 2.004 176.551 174.600 -0.089 0.000 0.966 201 S CA 1.197 59.354 58.200 -0.072 0.000 0.940 201 S CB -0.079 63.107 63.200 -0.023 0.000 0.773 201 S HN 2.805 nan 8.310 nan 0.000 0.535 202 G N 0.007 108.802 108.800 -0.008 0.000 2.144 202 G HA2 -0.259 3.706 3.960 0.009 0.000 0.218 202 G HA3 -0.259 3.706 3.960 0.009 0.000 0.218 202 G C 0.644 175.655 174.900 0.185 0.000 0.988 202 G CA 0.268 45.430 45.100 0.103 0.000 0.659 202 G HN 0.470 nan 8.290 nan 0.000 0.522 203 T N 0.860 115.511 114.554 0.162 0.000 2.684 203 T HA -0.034 4.322 4.350 0.009 0.000 0.267 203 T C 2.497 177.278 174.700 0.135 0.000 1.036 203 T CA 1.501 63.719 62.100 0.196 0.000 1.148 203 T CB -0.109 68.875 68.868 0.194 0.000 0.863 203 T HN 0.451 nan 8.240 nan 0.000 0.436 204 I N 1.270 121.913 120.570 0.122 0.000 2.142 204 I HA -0.107 4.068 4.170 0.009 0.000 0.240 204 I C -0.702 175.406 176.117 -0.014 0.000 1.078 204 I CA 1.242 62.596 61.300 0.090 0.000 1.343 204 I CB -1.235 36.850 38.000 0.141 0.000 1.046 204 I HN 0.177 nan 8.210 nan 0.000 0.405 205 P HA -0.156 nan 4.420 nan 0.000 0.215 205 P C 1.862 179.037 177.300 -0.208 0.000 1.153 205 P CA 1.587 64.593 63.100 -0.156 0.000 0.853 205 P CB -0.011 31.668 31.700 -0.035 0.000 0.788 206 I N -0.504 120.021 120.570 -0.074 0.000 2.179 206 I HA -0.227 3.948 4.170 0.009 0.000 0.242 206 I C 2.283 178.286 176.117 -0.190 0.000 1.088 206 I CA 1.453 62.642 61.300 -0.185 0.000 1.357 206 I CB -0.623 37.151 38.000 -0.376 0.000 1.051 206 I HN -0.044 nan 8.210 nan 0.000 0.409 207 E N 0.911 121.049 120.200 -0.104 0.000 2.153 207 E HA -0.187 4.168 4.350 0.009 0.000 0.194 207 E C 2.302 178.823 176.600 -0.133 0.000 0.988 207 E CA 1.384 57.756 56.400 -0.047 0.000 0.811 207 E CB -0.247 29.474 29.700 0.034 0.000 0.746 207 E HN 0.516 nan 8.360 nan 0.000 0.466 208 A N 1.515 124.134 122.820 -0.335 0.000 1.898 208 A HA -0.043 4.282 4.320 0.009 0.000 0.216 208 A C 2.437 179.851 177.584 -0.284 0.000 1.181 208 A CA 1.847 53.539 52.037 -0.576 0.000 0.620 208 A CB -0.515 17.499 19.000 -1.643 0.000 0.819 208 A HN 0.263 nan 8.150 nan 0.000 0.442 209 A N -0.076 122.589 122.820 -0.258 0.000 1.902 209 A HA -0.062 4.263 4.320 0.009 0.000 0.217 209 A C 2.158 179.726 177.584 -0.028 0.000 1.181 209 A CA 1.543 53.521 52.037 -0.099 0.000 0.623 209 A CB -0.646 18.281 19.000 -0.121 0.000 0.818 209 A HN 0.479 nan 8.150 nan 0.000 0.443 210 L N -0.768 120.426 121.223 -0.048 0.000 2.083 210 L HA -0.172 4.174 4.340 0.009 0.000 0.209 210 L C 2.470 179.355 176.870 0.025 0.000 1.083 210 L CA 1.179 56.012 54.840 -0.012 0.000 0.752 210 L CB -0.559 41.499 42.059 -0.003 0.000 0.899 210 L HN 0.357 nan 8.230 nan 0.000 0.433 211 I N 0.017 120.618 120.570 0.052 0.000 2.179 211 I HA -0.217 3.958 4.170 0.009 0.000 0.242 211 I C 2.637 178.784 176.117 0.051 0.000 1.088 211 I CA 1.562 62.914 61.300 0.087 0.000 1.357 211 I CB -0.791 37.294 38.000 0.141 0.000 1.051 211 I HN 0.264 nan 8.210 nan 0.000 0.409 212 G N -0.368 108.496 108.800 0.107 0.000 2.422 212 G HA2 -0.221 3.744 3.960 0.009 0.000 0.218 212 G HA3 -0.221 3.744 3.960 0.009 0.000 0.218 212 G C 1.504 176.346 174.900 -0.098 0.000 1.146 212 G CA 0.396 45.482 45.100 -0.024 0.000 0.769 212 G HN 0.432 nan 8.290 nan 0.000 0.547 213 Q N -0.479 119.294 119.800 -0.046 0.000 2.280 213 Q HA 0.108 4.453 4.340 0.009 0.000 0.201 213 Q C 0.506 176.441 176.000 -0.109 0.000 0.890 213 Q CA -0.133 55.621 55.803 -0.081 0.000 0.947 213 Q CB 0.298 29.011 28.738 -0.042 0.000 1.081 213 Q HN 0.418 nan 8.270 nan 0.000 0.502 214 N N 0.882 119.556 118.700 -0.044 0.000 2.740 214 N HA -0.178 4.567 4.740 0.009 0.000 0.248 214 N C -1.298 174.252 175.510 0.067 0.000 1.062 214 N CA 0.373 53.450 53.050 0.046 0.000 0.704 214 N CB -1.204 37.283 38.487 0.000 0.000 0.968 214 N HN 0.290 nan 8.380 nan 0.000 0.547 215 I N 0.604 121.154 120.570 -0.034 0.000 2.325 215 I HA 0.363 4.538 4.170 0.009 0.000 0.291 215 I C 1.150 177.122 176.117 -0.242 0.000 1.019 215 I CA -0.617 60.579 61.300 -0.173 0.000 1.302 215 I CB 1.225 39.151 38.000 -0.123 0.000 1.401 215 I HN 0.316 nan 8.210 nan 0.000 0.485 216 A N 9.871 132.300 122.820 -0.652 0.000 2.546 216 A HA 0.185 4.510 4.320 0.009 0.000 0.243 216 A C -1.215 176.217 177.584 -0.253 0.000 1.063 216 A CA -0.863 50.652 52.037 -0.871 0.000 0.757 216 A CB -0.290 17.858 19.000 -1.420 0.000 0.991 216 A HN 0.631 nan 8.150 nan 0.000 0.503 217 P HA -0.117 nan 4.420 nan 0.000 0.218 217 P C 1.131 178.496 177.300 0.110 0.000 1.149 217 P CA 1.891 65.029 63.100 0.064 0.000 0.817 217 P CB 0.087 31.851 31.700 0.107 0.000 0.785 218 G N -1.562 107.307 108.800 0.114 0.000 3.233 218 G HA2 -0.069 3.897 3.960 0.009 0.000 0.227 218 G HA3 -0.069 3.897 3.960 0.009 0.000 0.227 218 G C 0.860 175.896 174.900 0.227 0.000 1.175 218 G CA -0.400 44.852 45.100 0.253 0.000 0.781 218 G HN 0.077 nan 8.290 nan 0.000 0.542 219 F N 1.589 121.531 119.950 -0.013 0.000 2.216 219 F HA -0.013 4.519 4.527 0.009 0.000 0.300 219 F C 1.588 177.389 175.800 0.002 0.000 1.085 219 F CA 1.188 59.175 58.000 -0.022 0.000 1.326 219 F CB 0.184 39.147 39.000 -0.063 0.000 1.027 219 F HN 0.192 nan 8.300 nan 0.000 0.497 220 N N -0.592 118.131 118.700 0.039 0.000 2.238 220 N HA 0.141 4.886 4.740 0.009 0.000 0.222 220 N C -0.500 174.923 175.510 -0.145 0.000 1.133 220 N CA -0.350 52.662 53.050 -0.064 0.000 0.854 220 N CB 0.384 38.903 38.487 0.054 0.000 1.041 220 N HN 0.266 nan 8.380 nan 0.000 0.510 221 R N -0.713 119.657 120.500 -0.216 0.000 2.905 221 R HA 0.518 4.863 4.340 0.009 0.000 0.260 221 R C -0.974 174.965 176.300 -0.602 0.000 1.086 221 R CA -0.854 55.015 56.100 -0.384 0.000 0.978 221 R CB 1.360 31.402 30.300 -0.430 0.000 1.215 221 R HN -0.083 nan 8.270 nan 0.000 0.480 222 E N 0.056 119.818 120.200 -0.730 0.000 2.243 222 E HA 0.448 4.803 4.350 0.009 0.000 0.260 222 E C -1.190 174.673 176.600 -1.228 0.000 0.985 222 E CA -0.804 55.111 56.400 -0.807 0.000 0.858 222 E CB 1.457 30.854 29.700 -0.505 0.000 1.210 222 E HN 0.282 nan 8.360 nan 0.000 0.411 223 F N -0.181 119.472 119.950 -0.494 0.000 2.576 223 F HA 0.181 4.713 4.527 0.008 0.000 0.313 223 F C 0.856 176.344 175.800 -0.520 0.000 1.078 223 F CA -0.839 56.896 58.000 -0.442 0.000 0.921 223 F CB 1.232 39.997 39.000 -0.392 0.000 1.232 223 F HN 0.261 nan 8.300 nan 0.000 0.459 224 V N 1.620 121.368 119.914 -0.278 0.000 2.490 224 V HA -0.218 3.907 4.120 0.009 0.000 0.250 224 V C 1.901 177.523 176.094 -0.787 0.000 1.061 224 V CA 2.728 64.792 62.300 -0.395 0.000 1.064 224 V CB -0.359 31.325 31.823 -0.232 0.000 0.670 224 V HN 0.896 nan 8.190 nan 0.000 0.461 225 S N -1.009 114.079 115.700 -1.020 0.000 2.507 225 S HA -0.122 4.353 4.470 0.009 0.000 0.235 225 S C 1.554 175.672 174.600 -0.803 0.000 0.988 225 S CA 1.171 58.377 58.200 -1.656 0.000 0.944 225 S CB -0.502 61.870 63.200 -1.380 0.000 0.762 225 S HN 0.796 nan 8.310 nan 0.000 0.526 226 E N 1.409 121.187 120.200 -0.704 0.000 2.409 226 E HA -0.083 4.273 4.350 0.009 0.000 0.198 226 E C 1.695 178.064 176.600 -0.386 0.000 1.024 226 E CA 1.359 57.340 56.400 -0.697 0.000 0.861 226 E CB -0.260 28.866 29.700 -0.957 0.000 0.788 226 E HN 0.902 nan 8.360 nan 0.000 0.521 227 T N -2.315 112.007 114.554 -0.386 0.000 3.086 227 T HA 0.007 4.362 4.350 0.009 0.000 0.250 227 T C 0.135 174.844 174.700 0.015 0.000 1.074 227 T CA -0.526 61.471 62.100 -0.172 0.000 0.988 227 T CB -0.040 68.742 68.868 -0.143 0.000 0.988 227 T HN -0.001 nan 8.240 nan 0.000 0.530 228 W N 4.174 125.301 121.300 -0.288 0.000 2.304 228 W HA 0.357 5.022 4.660 0.009 0.000 0.313 228 W C 0.499 176.874 176.519 -0.240 0.000 1.323 228 W CA -1.722 55.405 57.345 -0.363 0.000 1.223 228 W CB 0.382 29.393 29.460 -0.748 0.000 1.237 228 W HN 0.415 nan 8.180 nan 0.000 0.535 229 D N 1.658 122.146 120.400 0.147 0.000 2.264 229 D HA -0.143 4.502 4.640 0.009 0.000 0.208 229 D C 0.968 177.421 176.300 0.255 0.000 0.966 229 D CA 0.754 54.862 54.000 0.180 0.000 0.864 229 D CB -0.437 40.486 40.800 0.205 0.000 0.933 229 D HN 0.370 nan 8.370 nan 0.000 0.499 233 K N 0.725 121.231 120.400 0.177 0.000 2.152 233 K HA -0.254 4.071 4.320 0.009 0.000 0.206 233 K C 1.554 178.269 176.600 0.192 0.000 1.048 233 K CA 1.726 58.127 56.287 0.190 0.000 0.933 233 K CB 0.224 32.784 32.500 0.100 0.000 0.721 233 K HN 0.451 nan 8.250 nan 0.000 0.447 234 Q N 0.585 120.467 119.800 0.137 0.000 2.170 234 Q HA -0.107 4.239 4.340 0.009 0.000 0.203 234 Q C 1.751 177.811 176.000 0.099 0.000 0.976 234 Q CA 1.405 57.274 55.803 0.109 0.000 0.858 234 Q CB -0.085 28.704 28.738 0.085 0.000 0.907 234 Q HN 0.180 nan 8.270 nan 0.000 0.433 235 V N -0.741 119.222 119.914 0.081 0.000 2.332 235 V HA -0.259 3.866 4.120 0.009 0.000 0.248 235 V C 1.641 177.689 176.094 -0.077 0.000 1.055 235 V CA 1.980 64.261 62.300 -0.032 0.000 1.038 235 V CB -0.661 31.089 31.823 -0.120 0.000 0.651 235 V HN 0.498 nan 8.190 nan 0.000 0.450 236 W N -0.261 121.049 121.300 0.015 0.000 2.418 236 W HA 0.042 4.706 4.660 0.008 0.000 0.292 236 W C 2.586 179.114 176.519 0.014 0.000 1.213 236 W CA 1.106 58.452 57.345 0.001 0.000 1.283 236 W CB -0.456 28.990 29.460 -0.023 0.000 1.119 236 W HN 0.158 nan 8.180 nan 0.000 0.542 237 A N 0.215 123.176 122.820 0.235 0.000 1.898 237 A HA -0.202 4.124 4.320 0.009 0.000 0.216 237 A C 1.671 179.331 177.584 0.126 0.000 1.181 237 A CA 2.060 54.187 52.037 0.150 0.000 0.620 237 A CB -0.793 18.273 19.000 0.109 0.000 0.819 237 A HN 0.125 nan 8.150 nan 0.000 0.442 238 D N 0.114 120.576 120.400 0.103 0.000 2.117 238 D HA -0.047 4.598 4.640 0.009 0.000 0.197 238 D C 2.239 178.601 176.300 0.104 0.000 0.987 238 D CA 1.518 55.568 54.000 0.084 0.000 0.829 238 D CB -0.419 40.413 40.800 0.054 0.000 0.961 238 D HN 0.411 nan 8.370 nan 0.000 0.460 239 A N 0.904 123.780 122.820 0.094 0.000 1.902 239 A HA -0.170 4.155 4.320 0.009 0.000 0.217 239 A C 2.182 179.888 177.584 0.203 0.000 1.181 239 A CA 1.196 53.307 52.037 0.123 0.000 0.623 239 A CB -0.366 18.646 19.000 0.020 0.000 0.818 239 A HN 0.122 nan 8.150 nan 0.000 0.443 240 R N -1.278 119.344 120.500 0.204 0.000 2.090 240 R HA -0.115 4.230 4.340 0.009 0.000 0.228 240 R C 2.450 178.924 176.300 0.291 0.000 1.110 240 R CA 1.416 57.658 56.100 0.237 0.000 0.973 240 R CB -0.224 30.144 30.300 0.113 0.000 0.869 240 R HN 0.606 nan 8.270 nan 0.000 0.440 241 Q N 1.346 121.270 119.800 0.207 0.000 2.084 241 Q HA -0.196 4.149 4.340 0.009 0.000 0.202 241 Q C 1.828 177.942 176.000 0.190 0.000 0.978 241 Q CA 1.801 57.717 55.803 0.189 0.000 0.844 241 Q CB -0.047 28.769 28.738 0.130 0.000 0.898 241 Q HN 0.339 nan 8.270 nan 0.000 0.426 242 E N -0.833 119.479 120.200 0.187 0.000 2.085 242 E HA -0.241 4.114 4.350 0.009 0.000 0.194 242 E C 1.724 178.487 176.600 0.271 0.000 0.994 242 E CA 1.214 57.729 56.400 0.192 0.000 0.801 242 E CB -0.267 29.545 29.700 0.187 0.000 0.743 242 E HN 0.449 nan 8.360 nan 0.000 0.453 243 A N 1.149 124.174 122.820 0.342 0.000 1.902 243 A HA -0.247 4.079 4.320 0.009 0.000 0.217 243 A C 2.071 179.719 177.584 0.107 0.000 1.181 243 A CA 1.740 53.970 52.037 0.322 0.000 0.623 243 A CB -0.644 18.444 19.000 0.148 0.000 0.818 243 A HN 0.490 nan 8.150 nan 0.000 0.443 244 E N -0.232 120.058 120.200 0.150 0.000 2.077 244 E HA -0.241 4.114 4.350 0.009 0.000 0.193 244 E C 1.168 177.798 176.600 0.050 0.000 0.989 244 E CA 1.471 57.914 56.400 0.072 0.000 0.800 244 E CB -0.114 29.739 29.700 0.255 0.000 0.746 244 E HN 0.534 nan 8.360 nan 0.000 0.452 245 D N 0.154 120.608 120.400 0.089 0.000 2.183 245 D HA -0.098 4.547 4.640 0.009 0.000 0.203 245 D C 1.870 178.173 176.300 0.005 0.000 0.969 245 D CA 0.743 54.775 54.000 0.054 0.000 0.842 245 D CB 0.023 40.863 40.800 0.066 0.000 0.957 245 D HN 0.295 nan 8.370 nan 0.000 0.484 246 L N 0.356 121.603 121.223 0.041 0.000 2.509 246 L HA 0.173 4.518 4.340 0.009 0.000 0.222 246 L C 1.123 177.963 176.870 -0.050 0.000 1.123 246 L CA -0.270 54.583 54.840 0.022 0.000 0.856 246 L CB -0.148 41.974 42.059 0.105 0.000 0.985 246 L HN -0.133 nan 8.230 nan 0.000 0.456 247 A N 0.515 123.220 122.820 -0.192 0.000 2.445 247 A HA 0.149 4.474 4.320 0.009 0.000 0.242 247 A C 0.114 177.397 177.584 -0.500 0.000 1.075 247 A CA -0.065 51.689 52.037 -0.473 0.000 0.777 247 A CB 0.034 18.410 19.000 -1.039 0.000 1.013 247 A HN 0.268 nan 8.150 nan 0.000 0.493 248 N N 1.546 119.999 118.700 -0.412 0.000 3.044 248 N HA 0.213 4.958 4.740 0.009 0.000 0.254 248 N C -0.449 174.941 175.510 -0.200 0.000 1.253 248 N CA 0.076 52.975 53.050 -0.251 0.000 0.944 248 N CB 0.436 38.833 38.487 -0.150 0.000 1.217 248 N HN 0.701 nan 8.380 nan 0.000 0.498 249 Y N 0.080 120.355 120.300 -0.042 0.000 2.571 249 Y HA -0.103 4.452 4.550 0.009 0.000 0.294 249 Y C 1.604 177.486 175.900 -0.030 0.000 1.141 249 Y CA 0.378 58.453 58.100 -0.043 0.000 1.308 249 Y CB 0.282 38.716 38.460 -0.044 0.000 1.002 249 Y HN 0.299 nan 8.280 nan 0.000 0.551 250 D N -0.475 119.982 120.400 0.094 0.000 2.339 250 D HA -0.052 4.594 4.640 0.009 0.000 0.217 250 D C 0.542 176.854 176.300 0.020 0.000 1.050 250 D CA -0.041 53.990 54.000 0.053 0.000 0.856 250 D CB -0.341 40.481 40.800 0.037 0.000 0.922 250 D HN 0.197 nan 8.370 nan 0.000 0.518 251 Q N 2.220 122.019 119.800 -0.001 0.000 2.281 251 Q HA 0.226 4.571 4.340 0.009 0.000 0.267 251 Q C -2.470 173.529 176.000 -0.003 0.000 1.053 251 Q CA -1.576 54.212 55.803 -0.024 0.000 0.905 251 Q CB 0.927 29.623 28.738 -0.070 0.000 1.195 251 Q HN -0.040 nan 8.270 nan 0.000 0.398 252 P HA 0.124 nan 4.420 nan 0.000 0.271 252 P C -1.044 176.275 177.300 0.032 0.000 1.218 252 P CA 0.095 63.207 63.100 0.021 0.000 0.780 252 P CB 0.619 32.333 31.700 0.023 0.000 0.901 253 L N 2.512 123.766 121.223 0.051 0.000 2.386 253 L HA 0.486 4.832 4.340 0.009 0.000 0.271 253 L C 0.136 177.065 176.870 0.098 0.000 0.993 253 L CA -0.633 54.261 54.840 0.090 0.000 0.819 253 L CB 2.059 44.159 42.059 0.069 0.000 1.294 253 L HN 0.279 nan 8.230 nan 0.000 0.414 254 N N 4.380 123.174 118.700 0.157 0.000 2.776 254 N HA 0.499 5.244 4.740 0.009 0.000 0.245 254 N C -1.479 174.155 175.510 0.206 0.000 1.121 254 N CA -0.180 52.964 53.050 0.158 0.000 0.852 254 N CB 0.510 39.098 38.487 0.169 0.000 1.142 254 N HN 0.502 nan 8.380 nan 0.000 0.514 255 I N 3.511 124.152 120.570 0.117 0.000 2.447 255 I HA 0.435 4.610 4.170 0.009 0.000 0.287 255 I C -0.393 175.739 176.117 0.025 0.000 1.023 255 I CA -0.667 60.687 61.300 0.089 0.000 1.083 255 I CB 1.836 39.776 38.000 -0.100 0.000 1.245 255 I HN 0.206 nan 8.210 nan 0.000 0.434 256 I N 4.871 125.529 120.570 0.147 0.000 2.406 256 I HA 0.527 4.702 4.170 0.009 0.000 0.290 256 I C 0.375 176.607 176.117 0.192 0.000 0.999 256 I CA -0.450 60.919 61.300 0.115 0.000 1.124 256 I CB 2.056 40.152 38.000 0.159 0.000 1.289 256 I HN 0.635 nan 8.210 nan 0.000 0.441 257 G N 3.867 112.695 108.800 0.046 0.000 2.422 257 G HA2 0.638 4.603 3.960 0.009 0.000 0.317 257 G HA3 0.638 4.603 3.960 0.009 0.000 0.317 257 G C -0.490 174.625 174.900 0.359 0.000 1.210 257 G CA -0.538 44.708 45.100 0.243 0.000 0.930 257 G HN 0.759 nan 8.290 nan 0.000 0.468 258 G N 0.594 109.593 108.800 0.331 0.000 2.452 258 G HA2 0.588 4.553 3.960 0.009 0.000 0.324 258 G HA3 0.588 4.553 3.960 0.009 0.000 0.324 258 G C -1.647 173.366 174.900 0.189 0.000 1.214 258 G CA -0.400 44.877 45.100 0.296 0.000 0.947 258 G HN 0.594 nan 8.290 nan 0.000 0.478 259 D N 0.173 120.666 120.400 0.155 0.000 2.661 259 D HA 0.260 4.905 4.640 0.009 0.000 0.228 259 D C 1.491 177.836 176.300 0.075 0.000 1.210 259 D CA -0.711 53.344 54.000 0.092 0.000 0.826 259 D CB 1.895 42.737 40.800 0.071 0.000 1.542 259 D HN 0.310 nan 8.370 nan 0.000 0.447 260 I N -1.388 119.210 120.570 0.048 0.000 2.761 260 I HA 0.198 4.374 4.170 0.009 0.000 0.261 260 I C 0.430 176.565 176.117 0.030 0.000 1.198 260 I CA 0.546 61.868 61.300 0.037 0.000 1.482 260 I CB 0.114 38.126 38.000 0.020 0.000 1.100 260 I HN 0.137 nan 8.210 nan 0.000 0.445 261 D N 1.988 122.403 120.400 0.024 0.000 2.380 261 D HA 0.367 5.012 4.640 0.009 0.000 0.230 261 D C 1.225 177.534 176.300 0.015 0.000 1.154 261 D CA 0.217 54.225 54.000 0.015 0.000 0.859 261 D CB 1.877 42.681 40.800 0.006 0.000 1.045 261 D HN 0.281 nan 8.370 nan 0.000 0.495 262 A N 5.104 127.934 122.820 0.017 0.000 1.978 262 A HA -0.202 4.123 4.320 0.009 0.000 0.220 262 A C 2.071 179.656 177.584 0.002 0.000 1.170 262 A CA 1.126 53.173 52.037 0.017 0.000 0.636 262 A CB -0.135 18.876 19.000 0.019 0.000 0.810 262 A HN 0.628 nan 8.150 nan 0.000 0.448 263 R N -0.652 119.846 120.500 -0.003 0.000 2.092 263 R HA 0.008 4.353 4.340 0.009 0.000 0.231 263 R C 1.910 178.194 176.300 -0.027 0.000 1.119 263 R CA 1.309 57.402 56.100 -0.013 0.000 0.970 263 R CB -0.430 29.864 30.300 -0.010 0.000 0.864 263 R HN 0.501 nan 8.270 nan 0.000 0.440 264 L N 0.320 121.526 121.223 -0.028 0.000 2.156 264 L HA -0.113 4.233 4.340 0.009 0.000 0.208 264 L C 2.204 179.018 176.870 -0.094 0.000 1.095 264 L CA 0.530 55.341 54.840 -0.048 0.000 0.770 264 L CB -0.253 41.788 42.059 -0.030 0.000 0.914 264 L HN 0.159 nan 8.230 nan 0.000 0.439 265 I N -0.077 120.453 120.570 -0.066 0.000 2.286 265 I HA -0.216 3.959 4.170 0.009 0.000 0.248 265 I C 2.569 178.611 176.117 -0.124 0.000 1.115 265 I CA 1.311 62.556 61.300 -0.091 0.000 1.392 265 I CB -0.886 37.129 38.000 0.024 0.000 1.065 265 I HN 0.290 nan 8.210 nan 0.000 0.418 266 E N 0.717 120.877 120.200 -0.067 0.000 2.077 266 E HA -0.135 4.220 4.350 0.009 0.000 0.193 266 E C 2.355 178.901 176.600 -0.090 0.000 0.989 266 E CA 0.979 57.346 56.400 -0.055 0.000 0.800 266 E CB -0.257 29.428 29.700 -0.025 0.000 0.746 266 E HN 0.484 nan 8.360 nan 0.000 0.452 267 I N 1.003 121.513 120.570 -0.100 0.000 2.226 267 I HA -0.267 3.909 4.170 0.009 0.000 0.245 267 I C 2.408 178.422 176.117 -0.171 0.000 1.100 267 I CA 1.058 62.298 61.300 -0.100 0.000 1.374 267 I CB -0.312 37.645 38.000 -0.072 0.000 1.057 267 I HN 0.002 nan 8.210 nan 0.000 0.413 268 A N 0.877 123.500 122.820 -0.329 0.000 1.877 268 A HA -0.236 4.089 4.320 0.009 0.000 0.216 268 A C 2.317 179.546 177.584 -0.592 0.000 1.186 268 A CA 1.700 53.349 52.037 -0.647 0.000 0.620 268 A CB -0.456 17.759 19.000 -1.309 0.000 0.822 268 A HN 0.315 nan 8.150 nan 0.000 0.443 269 K N -0.586 119.576 120.400 -0.397 0.000 2.026 269 K HA -0.203 4.123 4.320 0.009 0.000 0.208 269 K C 2.359 178.950 176.600 -0.016 0.000 1.048 269 K CA 1.813 58.066 56.287 -0.057 0.000 0.929 269 K CB -0.238 32.280 32.500 0.030 0.000 0.713 269 K HN 0.624 nan 8.250 nan 0.000 0.439 270 Q N 0.494 120.267 119.800 -0.045 0.000 2.084 270 Q HA -0.138 4.207 4.340 0.009 0.000 0.202 270 Q C 1.870 177.872 176.000 0.003 0.000 0.978 270 Q CA 1.337 57.132 55.803 -0.013 0.000 0.844 270 Q CB -0.109 28.619 28.738 -0.018 0.000 0.898 270 Q HN 0.272 nan 8.270 nan 0.000 0.426 271 N N 0.527 119.220 118.700 -0.010 0.000 2.166 271 N HA -0.134 4.611 4.740 0.009 0.000 0.186 271 N C 1.562 177.084 175.510 0.021 0.000 1.019 271 N CA 1.407 54.491 53.050 0.057 0.000 0.856 271 N CB -0.382 38.162 38.487 0.095 0.000 0.993 271 N HN 0.270 nan 8.380 nan 0.000 0.426 272 A N 0.534 123.357 122.820 0.005 0.000 1.930 272 A HA -0.045 4.280 4.320 0.009 0.000 0.217 272 A C 2.476 180.071 177.584 0.017 0.000 1.175 272 A CA 1.068 53.116 52.037 0.017 0.000 0.627 272 A CB -0.719 18.394 19.000 0.187 0.000 0.815 272 A HN 0.093 nan 8.150 nan 0.000 0.443 273 V N 0.106 120.041 119.914 0.035 0.000 2.287 273 V HA -0.262 3.863 4.120 0.009 0.000 0.248 273 V C 2.598 178.710 176.094 0.030 0.000 1.053 273 V CA 2.470 64.787 62.300 0.028 0.000 1.027 273 V CB -0.689 31.149 31.823 0.026 0.000 0.646 273 V HN 0.709 nan 8.190 nan 0.000 0.447 274 E N 0.570 120.796 120.200 0.043 0.000 2.204 274 E HA -0.133 4.223 4.350 0.009 0.000 0.195 274 E C 1.923 178.580 176.600 0.094 0.000 0.990 274 E CA 1.262 57.702 56.400 0.066 0.000 0.821 274 E CB -0.366 29.386 29.700 0.087 0.000 0.750 274 E HN 0.564 nan 8.360 nan 0.000 0.477 275 A N -0.616 122.244 122.820 0.066 0.000 2.235 275 A HA 0.317 4.643 4.320 0.009 0.000 0.208 275 A C 1.701 179.308 177.584 0.038 0.000 1.172 275 A CA 0.859 52.919 52.037 0.039 0.000 0.786 275 A CB -0.674 18.175 19.000 -0.253 0.000 0.804 275 A HN 0.447 nan 8.150 nan 0.000 0.479 276 G N -1.369 107.453 108.800 0.037 0.000 2.137 276 G HA2 -0.223 3.743 3.960 0.009 0.000 0.237 276 G HA3 -0.223 3.743 3.960 0.009 0.000 0.237 276 G C 0.441 175.345 174.900 0.007 0.000 1.002 276 G CA 0.433 45.551 45.100 0.031 0.000 0.702 276 G HN 0.539 nan 8.290 nan 0.000 0.515 277 L N 0.040 121.263 121.223 -0.000 0.000 2.728 277 L HA 0.433 4.778 4.340 0.009 0.000 0.238 277 L C 2.175 179.050 176.870 0.008 0.000 1.143 277 L CA 0.248 55.087 54.840 -0.002 0.000 0.937 277 L CB -0.162 41.884 42.059 -0.022 0.000 1.225 277 L HN 0.731 nan 8.230 nan 0.000 0.507 278 G N 2.335 111.141 108.800 0.010 0.000 2.672 278 G HA2 -0.428 3.537 3.960 0.009 0.000 0.324 278 G HA3 -0.428 3.537 3.960 0.009 0.000 0.324 278 G C 0.389 175.311 174.900 0.037 0.000 1.286 278 G CA 0.726 45.837 45.100 0.017 0.000 1.004 278 G HN 0.577 nan 8.290 nan 0.000 0.548 279 D N 0.557 120.977 120.400 0.034 0.000 2.670 279 D HA 0.327 4.972 4.640 0.009 0.000 0.255 279 D C 1.995 178.308 176.300 0.022 0.000 1.286 279 D CA -0.096 53.933 54.000 0.047 0.000 0.830 279 D CB -0.270 40.560 40.800 0.051 0.000 1.065 279 D HN 0.471 nan 8.370 nan 0.000 0.486 280 L N -0.197 121.031 121.223 0.009 0.000 2.083 280 L HA 0.014 4.359 4.340 0.009 0.000 0.209 280 L C 1.232 178.075 176.870 -0.046 0.000 1.083 280 L CA 0.921 55.757 54.840 -0.008 0.000 0.752 280 L CB -0.284 41.773 42.059 -0.003 0.000 0.899 280 L HN 0.093 nan 8.230 nan 0.000 0.433 281 I N -0.389 120.122 120.570 -0.098 0.000 2.519 281 I HA 0.016 4.191 4.170 0.009 0.000 0.287 281 I C 0.205 176.163 176.117 -0.265 0.000 1.047 281 I CA 0.058 61.198 61.300 -0.266 0.000 1.381 281 I CB 1.157 38.850 38.000 -0.511 0.000 1.417 281 I HN -0.095 nan 8.210 nan 0.000 0.540 282 T N 6.586 120.979 114.554 -0.268 0.000 2.811 282 T HA 0.379 4.734 4.350 0.009 0.000 0.309 282 T C -0.433 174.150 174.700 -0.195 0.000 1.005 282 T CA -0.216 61.806 62.100 -0.129 0.000 0.955 282 T CB -0.380 68.471 68.868 -0.028 0.000 0.970 282 T HN 0.093 nan 8.240 nan 0.000 0.496 283 F N 3.099 123.093 119.950 0.073 0.000 2.408 283 F HA 0.550 5.082 4.527 0.008 0.000 0.344 283 F C 1.096 176.943 175.800 0.078 0.000 1.112 283 F CA -0.908 57.139 58.000 0.079 0.000 1.096 283 F CB 1.042 40.075 39.000 0.056 0.000 1.129 283 F HN 0.205 nan 8.300 nan 0.000 0.486 284 R N 1.578 122.250 120.500 0.287 0.000 2.686 284 R HA 0.275 4.620 4.340 0.009 0.000 0.283 284 R C -1.014 175.391 176.300 0.175 0.000 0.978 284 R CA -1.149 55.066 56.100 0.192 0.000 0.897 284 R CB 2.304 32.703 30.300 0.165 0.000 1.192 284 R HN 0.593 nan 8.270 nan 0.000 0.457 285 Q N 2.839 122.714 119.800 0.125 0.000 2.286 285 Q HA 0.227 4.572 4.340 0.009 0.000 0.265 285 Q C -1.346 174.718 176.000 0.107 0.000 1.080 285 Q CA 0.058 55.922 55.803 0.101 0.000 0.906 285 Q CB 0.467 29.247 28.738 0.069 0.000 1.227 285 Q HN 0.342 nan 8.270 nan 0.000 0.409 286 L N 4.288 125.585 121.223 0.123 0.000 2.661 286 L HA 0.248 4.593 4.340 0.009 0.000 0.263 286 L C -1.416 175.537 176.870 0.138 0.000 0.956 286 L CA -0.156 54.773 54.840 0.148 0.000 0.918 286 L CB 2.102 44.292 42.059 0.218 0.000 1.280 286 L HN 0.629 nan 8.230 nan 0.000 0.416 287 Q N 3.165 123.028 119.800 0.106 0.000 2.327 287 Q HA 0.237 4.582 4.340 0.009 0.000 0.254 287 Q C 1.092 177.162 176.000 0.117 0.000 0.952 287 Q CA -0.281 55.570 55.803 0.081 0.000 0.884 287 Q CB 2.167 30.932 28.738 0.045 0.000 1.224 287 Q HN 0.668 nan 8.270 nan 0.000 0.422 288 V N 2.311 122.278 119.914 0.089 0.000 2.278 288 V HA -0.359 3.766 4.120 0.009 0.000 0.251 288 V C 1.999 178.148 176.094 0.090 0.000 1.062 288 V CA 2.589 64.948 62.300 0.100 0.000 1.038 288 V CB -0.854 30.971 31.823 0.003 0.000 0.646 288 V HN 0.973 nan 8.190 nan 0.000 0.447 289 A N -0.763 122.074 122.820 0.029 0.000 2.121 289 A HA -0.185 4.141 4.320 0.009 0.000 0.218 289 A C 1.719 179.325 177.584 0.036 0.000 1.154 289 A CA 1.730 53.769 52.037 0.003 0.000 0.679 289 A CB -0.403 18.582 19.000 -0.025 0.000 0.795 289 A HN 0.583 nan 8.150 nan 0.000 0.458 290 D N -1.859 118.587 120.400 0.078 0.000 2.349 290 D HA 0.147 4.792 4.640 0.009 0.000 0.214 290 D C -0.068 176.284 176.300 0.086 0.000 1.063 290 D CA -0.166 53.871 54.000 0.062 0.000 0.847 290 D CB -0.110 40.723 40.800 0.055 0.000 0.933 290 D HN 0.392 nan 8.370 nan 0.000 0.513 291 F N 2.230 122.183 119.950 0.005 0.000 2.495 291 F HA 0.184 4.717 4.527 0.010 0.000 0.365 291 F C 0.172 175.931 175.800 -0.069 0.000 1.090 291 F CA 0.205 58.183 58.000 -0.037 0.000 1.235 291 F CB 0.376 39.389 39.000 0.021 0.000 1.119 291 F HN -0.259 nan 8.300 nan 0.000 0.562 292 Q N 3.871 123.228 119.800 -0.738 0.000 2.359 292 Q HA 0.442 4.787 4.340 0.009 0.000 0.274 292 Q C -1.098 174.391 176.000 -0.851 0.000 1.074 292 Q CA -1.043 54.403 55.803 -0.594 0.000 0.810 292 Q CB 2.549 31.113 28.738 -0.290 0.000 1.342 292 Q HN 0.697 nan 8.270 nan 0.000 0.427 293 T N 0.028 114.238 114.554 -0.574 0.000 2.894 293 T HA 0.229 4.584 4.350 0.009 0.000 0.309 293 T C -0.519 174.111 174.700 -0.117 0.000 1.208 293 T CA -0.395 61.488 62.100 -0.362 0.000 1.016 293 T CB 1.390 70.082 68.868 -0.294 0.000 1.192 293 T HN 0.492 nan 8.240 nan 0.000 0.491 294 E N 1.459 121.642 120.200 -0.030 0.000 2.474 294 E HA 0.155 4.510 4.350 0.009 0.000 0.195 294 E C -0.286 176.390 176.600 0.126 0.000 1.039 294 E CA 0.070 56.493 56.400 0.038 0.000 0.881 294 E CB 0.218 29.932 29.700 0.022 0.000 0.970 294 E HN 0.571 nan 8.360 nan 0.000 0.486 295 D N 1.771 122.295 120.400 0.206 0.000 2.372 295 D HA 0.129 4.774 4.640 0.009 0.000 0.243 295 D C 0.256 176.820 176.300 0.440 0.000 1.121 295 D CA 0.507 54.687 54.000 0.299 0.000 0.898 295 D CB 1.030 42.065 40.800 0.391 0.000 1.202 295 D HN -0.043 nan 8.370 nan 0.000 0.428 296 E N 0.323 120.673 120.200 0.250 0.000 2.299 296 E HA 0.270 4.625 4.350 0.009 0.000 0.265 296 E C -0.563 175.956 176.600 -0.134 0.000 0.911 296 E CA -0.877 55.580 56.400 0.094 0.000 0.789 296 E CB 1.609 31.330 29.700 0.035 0.000 1.246 296 E HN 0.343 nan 8.360 nan 0.000 0.427 297 Y N -1.204 118.932 120.300 -0.274 0.000 3.929 297 Y HA -0.223 4.332 4.550 0.009 0.000 0.225 297 Y C 0.547 176.091 175.900 -0.593 0.000 1.200 297 Y CA 0.627 58.539 58.100 -0.313 0.000 1.791 297 Y CB -1.888 36.492 38.460 -0.133 0.000 1.561 297 Y HN 0.644 nan 8.280 nan 0.000 0.657 298 G N -0.511 107.403 108.800 -1.477 0.000 2.543 298 G HA2 0.598 4.563 3.960 0.009 0.000 0.290 298 G HA3 0.598 4.563 3.960 0.009 0.000 0.290 298 G C -0.681 173.820 174.900 -0.664 0.000 1.310 298 G CA -0.202 43.923 45.100 -1.625 0.000 1.025 298 G HN 0.178 nan 8.290 nan 0.000 0.502 299 V N -0.049 119.709 119.914 -0.260 0.000 2.525 299 V HA 0.332 4.458 4.120 0.009 0.000 0.299 299 V C -0.171 175.888 176.094 -0.059 0.000 1.034 299 V CA -0.683 61.642 62.300 0.041 0.000 0.863 299 V CB 1.551 33.429 31.823 0.091 0.000 0.999 299 V HN 0.505 nan 8.190 nan 0.000 0.423 300 V N 5.529 125.484 119.914 0.068 0.000 2.465 300 V HA 0.527 4.653 4.120 0.009 0.000 0.279 300 V C -0.129 175.823 176.094 -0.236 0.000 1.045 300 V CA -0.308 61.859 62.300 -0.221 0.000 0.938 300 V CB 1.699 33.294 31.823 -0.379 0.000 0.986 300 V HN 0.630 nan 8.190 nan 0.000 0.467 301 V N 3.873 123.527 119.914 -0.433 0.000 2.569 301 V HA 0.872 4.998 4.120 0.009 0.000 0.301 301 V C -0.035 175.971 176.094 -0.146 0.000 1.044 301 V CA -0.374 61.792 62.300 -0.223 0.000 0.874 301 V CB 1.580 33.256 31.823 -0.245 0.000 1.002 301 V HN 1.047 nan 8.190 nan 0.000 0.424 302 A N 3.665 126.456 122.820 -0.047 0.000 2.475 302 A HA 0.890 5.215 4.320 0.009 0.000 0.301 302 A C -0.795 176.805 177.584 0.026 0.000 1.059 302 A CA -0.654 51.370 52.037 -0.022 0.000 0.710 302 A CB 1.898 20.890 19.000 -0.012 0.000 1.288 302 A HN 0.781 nan 8.150 nan 0.000 0.408 303 N N 1.387 120.111 118.700 0.040 0.000 2.725 303 N HA 0.454 5.200 4.740 0.009 0.000 0.248 303 N C -3.206 172.345 175.510 0.069 0.000 1.402 303 N CA -1.117 51.969 53.050 0.061 0.000 0.766 303 N CB 1.235 39.757 38.487 0.059 0.000 1.223 303 N HN 0.285 nan 8.380 nan 0.000 0.515 304 P HA 0.277 nan 4.420 nan 0.000 0.276 304 P C -2.535 174.809 177.300 0.073 0.000 1.230 304 P CA -0.824 62.298 63.100 0.036 0.000 0.776 304 P CB 0.278 31.952 31.700 -0.042 0.000 0.888 305 P HA 0.002 nan 4.420 nan 0.000 0.265 305 P C -1.210 176.177 177.300 0.146 0.000 1.193 305 P CA 0.383 63.535 63.100 0.087 0.000 0.765 305 P CB 0.056 31.785 31.700 0.048 0.000 0.823 306 Y N 2.837 123.149 120.300 0.020 0.000 2.363 306 Y HA 0.580 5.132 4.550 0.002 0.000 0.325 306 Y C -0.139 175.785 175.900 0.040 0.000 0.984 306 Y CA -1.292 56.825 58.100 0.029 0.000 1.248 306 Y CB 0.877 39.390 38.460 0.089 0.000 1.116 306 Y HN 0.473 nan 8.280 nan 0.000 0.470 307 G N 3.735 112.505 108.800 -0.051 0.000 2.356 307 G HA2 0.233 4.199 3.960 0.009 0.000 0.298 307 G HA3 0.233 4.199 3.960 0.009 0.000 0.298 307 G C 0.088 174.773 174.900 -0.359 0.000 1.145 307 G CA -0.543 44.440 45.100 -0.195 0.000 0.850 307 G HN 0.808 nan 8.290 nan 0.000 0.487 308 E N 0.984 120.943 120.200 -0.402 0.000 2.502 308 E HA 0.035 4.391 4.350 0.009 0.000 0.194 308 E C 1.192 177.762 176.600 -0.050 0.000 1.062 308 E CA -0.049 56.157 56.400 -0.323 0.000 0.867 308 E CB 0.149 29.688 29.700 -0.268 0.000 0.888 308 E HN 0.471 nan 8.360 nan 0.000 0.510 309 R N -0.224 120.258 120.500 -0.031 0.000 2.580 309 R HA 0.136 4.482 4.340 0.009 0.000 0.267 309 R C 1.188 177.519 176.300 0.052 0.000 1.125 309 R CA -0.539 55.571 56.100 0.015 0.000 1.188 309 R CB 0.409 30.709 30.300 0.001 0.000 1.155 309 R HN 0.070 nan 8.270 nan 0.000 0.586 310 L N 1.291 122.543 121.223 0.049 0.000 2.027 310 L HA -0.147 4.199 4.340 0.009 0.000 0.206 310 L C 2.279 179.183 176.870 0.057 0.000 1.074 310 L CA 1.860 56.737 54.840 0.063 0.000 0.745 310 L CB -0.470 41.617 42.059 0.047 0.000 0.898 310 L HN 0.711 nan 8.230 nan 0.000 0.433 311 E N -0.846 119.375 120.200 0.036 0.000 2.051 311 E HA -0.250 4.106 4.350 0.009 0.000 0.192 311 E C 1.578 178.193 176.600 0.026 0.000 0.991 311 E CA 1.596 58.011 56.400 0.024 0.000 0.799 311 E CB -0.053 29.655 29.700 0.014 0.000 0.748 311 E HN 0.528 nan 8.360 nan 0.000 0.449 312 D N 0.363 120.784 120.400 0.036 0.000 2.117 312 D HA -0.159 4.486 4.640 0.009 0.000 0.198 312 D C 1.816 178.169 176.300 0.088 0.000 0.982 312 D CA 0.982 55.009 54.000 0.045 0.000 0.828 312 D CB -0.235 40.588 40.800 0.039 0.000 0.967 312 D HN 0.337 nan 8.370 nan 0.000 0.464 313 E N 0.412 120.703 120.200 0.151 0.000 2.110 313 E HA -0.212 4.143 4.350 0.009 0.000 0.193 313 E C 1.818 178.446 176.600 0.048 0.000 0.988 313 E CA 1.013 57.543 56.400 0.217 0.000 0.804 313 E CB 0.161 30.067 29.700 0.344 0.000 0.745 313 E HN 0.025 nan 8.360 nan 0.000 0.458 314 E N 0.391 120.618 120.200 0.046 0.000 2.106 314 E HA -0.140 4.215 4.350 0.009 0.000 0.192 314 E C 1.708 178.275 176.600 -0.055 0.000 0.984 314 E CA 1.445 57.849 56.400 0.006 0.000 0.806 314 E CB -0.322 29.391 29.700 0.020 0.000 0.750 314 E HN 0.314 nan 8.360 nan 0.000 0.458 315 A N 0.496 123.281 122.820 -0.058 0.000 1.902 315 A HA -0.132 4.193 4.320 0.009 0.000 0.217 315 A C 2.494 179.965 177.584 -0.189 0.000 1.181 315 A CA 2.060 54.041 52.037 -0.093 0.000 0.623 315 A CB -1.070 17.892 19.000 -0.064 0.000 0.818 315 A HN 0.390 nan 8.150 nan 0.000 0.443 316 V N -1.722 118.037 119.914 -0.258 0.000 2.453 316 V HA -0.152 3.973 4.120 0.009 0.000 0.247 316 V C 2.298 177.998 176.094 -0.656 0.000 1.048 316 V CA 2.067 64.048 62.300 -0.531 0.000 1.049 316 V CB -0.970 30.509 31.823 -0.574 0.000 0.672 316 V HN 0.565 nan 8.190 nan 0.000 0.457 317 R N 0.039 120.264 120.500 -0.458 0.000 2.083 317 R HA -0.207 4.138 4.340 0.009 0.000 0.237 317 R C 2.526 178.747 176.300 -0.132 0.000 1.137 317 R CA 2.430 58.393 56.100 -0.230 0.000 0.951 317 R CB -0.399 29.885 30.300 -0.027 0.000 0.851 317 R HN 0.695 nan 8.270 nan 0.000 0.434 318 Q N 0.326 120.043 119.800 -0.137 0.000 2.084 318 Q HA -0.188 4.157 4.340 0.009 0.000 0.202 318 Q C 2.320 178.241 176.000 -0.131 0.000 0.978 318 Q CA 1.505 57.244 55.803 -0.105 0.000 0.844 318 Q CB -0.135 28.551 28.738 -0.086 0.000 0.898 318 Q HN 0.391 nan 8.270 nan 0.000 0.426 319 L N -0.342 120.752 121.223 -0.215 0.000 2.012 319 L HA -0.250 4.095 4.340 0.009 0.000 0.210 319 L C 2.100 178.884 176.870 -0.144 0.000 1.073 319 L CA 1.378 56.078 54.840 -0.233 0.000 0.748 319 L CB -0.231 41.600 42.059 -0.380 0.000 0.891 319 L HN 0.212 nan 8.230 nan 0.000 0.431 320 Y N -0.390 119.875 120.300 -0.059 0.000 2.181 320 Y HA -0.251 4.307 4.550 0.013 0.000 0.288 320 Y C 2.773 178.635 175.900 -0.064 0.000 1.146 320 Y CA 1.467 59.575 58.100 0.014 0.000 1.164 320 Y CB -0.770 37.710 38.460 0.034 0.000 0.982 320 Y HN 0.183 nan 8.280 nan 0.000 0.515 321 R N 0.868 121.388 120.500 0.034 0.000 2.081 321 R HA -0.125 4.221 4.340 0.009 0.000 0.235 321 R C 0.674 176.887 176.300 -0.144 0.000 1.131 321 R CA 1.112 57.166 56.100 -0.075 0.000 0.960 321 R CB -0.138 30.122 30.300 -0.065 0.000 0.856 321 R HN 0.373 nan 8.270 nan 0.000 0.436 325 I N 1.405 121.727 120.570 -0.413 0.000 2.252 325 I HA -0.111 4.064 4.170 0.009 0.000 0.245 325 I C 2.684 178.652 176.117 -0.247 0.000 1.102 325 I CA 1.101 62.235 61.300 -0.276 0.000 1.385 325 I CB -0.114 37.763 38.000 -0.204 0.000 1.064 325 I HN 0.101 nan 8.210 nan 0.000 0.414 326 V N -0.032 119.685 119.914 -0.329 0.000 2.307 326 V HA -0.265 3.860 4.120 0.009 0.000 0.245 326 V C 2.127 178.166 176.094 -0.090 0.000 1.045 326 V CA 1.725 63.891 62.300 -0.222 0.000 1.024 326 V CB -0.739 30.936 31.823 -0.246 0.000 0.651 326 V HN 0.322 nan 8.190 nan 0.000 0.449 327 Y N 0.316 120.560 120.300 -0.093 0.000 2.519 327 Y HA 0.053 4.607 4.550 0.007 0.000 0.287 327 Y C 2.248 178.098 175.900 -0.084 0.000 1.128 327 Y CA 0.246 58.297 58.100 -0.080 0.000 1.282 327 Y CB -0.838 37.619 38.460 -0.005 0.000 1.027 327 Y HN 0.249 nan 8.280 nan 0.000 0.551 328 K N 0.974 121.351 120.400 -0.038 0.000 2.152 328 K HA -0.118 4.207 4.320 0.009 0.000 0.206 328 K C 0.830 177.424 176.600 -0.011 0.000 1.048 328 K CA 0.687 56.945 56.287 -0.048 0.000 0.933 328 K CB 0.159 32.590 32.500 -0.116 0.000 0.721 328 K HN 0.191 nan 8.250 nan 0.000 0.447 332 T N -3.576 111.013 114.554 0.059 0.000 3.113 332 T HA 0.094 4.449 4.350 0.009 0.000 0.256 332 T C 0.236 174.954 174.700 0.029 0.000 1.131 332 T CA 0.083 62.091 62.100 -0.154 0.000 1.074 332 T CB -0.163 68.242 68.868 -0.771 0.000 0.944 332 T HN 0.040 nan 8.240 nan 0.000 0.516 333 W N 1.974 123.255 121.300 -0.030 0.000 2.375 333 W HA 0.679 5.343 4.660 0.007 0.000 0.336 333 W C 0.150 176.732 176.519 0.104 0.000 1.160 333 W CA -0.828 56.544 57.345 0.045 0.000 1.266 333 W CB 1.215 30.689 29.460 0.024 0.000 1.195 333 W HN -0.088 nan 8.180 nan 0.000 0.599 334 S N 0.557 116.465 115.700 0.347 0.000 2.651 334 S HA 0.741 5.217 4.470 0.009 0.000 0.291 334 S C -0.930 173.842 174.600 0.287 0.000 1.141 334 S CA -0.776 57.614 58.200 0.316 0.000 1.027 334 S CB 1.436 64.858 63.200 0.369 0.000 1.043 334 S HN 0.170 nan 8.310 nan 0.000 0.530 335 V N 2.432 122.446 119.914 0.166 0.000 2.623 335 V HA 0.443 4.568 4.120 0.009 0.000 0.304 335 V C -1.769 174.317 176.094 -0.015 0.000 1.054 335 V CA -0.655 61.712 62.300 0.111 0.000 0.882 335 V CB 1.195 33.069 31.823 0.084 0.000 1.002 335 V HN 0.881 nan 8.190 nan 0.000 0.424 336 Y N 2.884 123.241 120.300 0.094 0.000 2.361 336 Y HA 0.736 5.292 4.550 0.009 0.000 0.337 336 Y C -0.265 175.627 175.900 -0.012 0.000 0.965 336 Y CA -0.988 57.160 58.100 0.081 0.000 1.091 336 Y CB 2.398 40.891 38.460 0.054 0.000 1.182 336 Y HN 0.374 nan 8.280 nan 0.000 0.450 337 V N 5.082 125.022 119.914 0.042 0.000 2.525 337 V HA 0.305 4.430 4.120 0.009 0.000 0.299 337 V C -0.991 175.037 176.094 -0.111 0.000 1.034 337 V CA -0.750 61.469 62.300 -0.135 0.000 0.863 337 V CB 1.908 33.401 31.823 -0.550 0.000 0.999 337 V HN 0.538 nan 8.190 nan 0.000 0.423 338 L N 4.974 126.175 121.223 -0.036 0.000 2.255 338 L HA 0.826 5.171 4.340 0.009 0.000 0.289 338 L C -0.037 176.838 176.870 0.007 0.000 1.046 338 L CA 1.022 55.856 54.840 -0.010 0.000 0.816 338 L CB 1.160 43.230 42.059 0.019 0.000 1.197 338 L HN 0.842 nan 8.230 nan 0.000 0.427 339 T N 1.357 115.926 114.554 0.025 0.000 2.885 339 T HA 0.325 4.680 4.350 0.009 0.000 0.322 339 T C 0.406 175.204 174.700 0.163 0.000 1.387 339 T CA 0.090 62.247 62.100 0.094 0.000 1.041 339 T CB 1.316 70.194 68.868 0.017 0.000 1.287 339 T HN 0.601 nan 8.240 nan 0.000 0.491 340 S N 2.327 118.176 115.700 0.247 0.000 2.556 340 S HA 0.176 4.652 4.470 0.009 0.000 0.216 340 S C 0.318 175.121 174.600 0.338 0.000 0.970 340 S CA -0.314 58.056 58.200 0.284 0.000 0.912 340 S CB -0.420 62.970 63.200 0.318 0.000 0.790 340 S HN 0.665 nan 8.310 nan 0.000 0.504 341 Y N 3.766 124.062 120.300 -0.007 0.000 2.650 341 Y HA 0.173 4.750 4.550 0.044 0.000 0.342 341 Y C 1.228 177.154 175.900 0.042 0.000 1.110 341 Y CA -0.544 57.458 58.100 -0.165 0.000 1.438 341 Y CB 0.200 38.423 38.460 -0.394 0.000 1.181 341 Y HN 0.240 nan 8.280 nan 0.000 0.526 342 E N 4.251 124.315 120.200 -0.228 0.000 2.153 342 E HA -0.174 4.181 4.350 0.009 0.000 0.194 342 E C 1.024 177.478 176.600 -0.244 0.000 0.988 342 E CA 1.071 57.386 56.400 -0.143 0.000 0.811 342 E CB 0.058 29.694 29.700 -0.108 0.000 0.746 342 E HN 0.717 nan 8.360 nan 0.000 0.466 343 L N 0.995 121.843 121.223 -0.625 0.000 2.728 343 L HA 0.085 4.430 4.340 0.009 0.000 0.235 343 L C 1.585 178.313 176.870 -0.236 0.000 1.197 343 L CA -0.480 54.108 54.840 -0.420 0.000 0.992 343 L CB -0.167 41.634 42.059 -0.431 0.000 1.263 343 L HN 0.061 nan 8.230 nan 0.000 0.484 344 F N 1.485 121.259 119.950 -0.292 0.000 2.065 344 F HA -0.290 4.233 4.527 -0.006 0.000 0.298 344 F C 2.182 177.808 175.800 -0.290 0.000 1.112 344 F CA 2.068 59.880 58.000 -0.314 0.000 1.212 344 F CB 0.105 38.628 39.000 -0.794 0.000 0.975 344 F HN 0.158 nan 8.300 nan 0.000 0.476 345 E N -0.244 119.676 120.200 -0.466 0.000 2.077 345 E HA -0.233 4.122 4.350 0.009 0.000 0.193 345 E C 1.978 178.438 176.600 -0.232 0.000 0.989 345 E CA 1.563 57.755 56.400 -0.348 0.000 0.800 345 E CB -0.200 29.475 29.700 -0.041 0.000 0.746 345 E HN 0.493 nan 8.360 nan 0.000 0.452 346 E N 0.256 120.358 120.200 -0.164 0.000 2.058 346 E HA -0.163 4.192 4.350 0.009 0.000 0.194 346 E C 2.107 178.640 176.600 -0.112 0.000 0.997 346 E CA 1.005 57.343 56.400 -0.103 0.000 0.801 346 E CB -0.162 29.493 29.700 -0.075 0.000 0.746 346 E HN 0.052 nan 8.360 nan 0.000 0.450 347 V N -0.018 119.824 119.914 -0.119 0.000 2.323 347 V HA -0.215 3.911 4.120 0.009 0.000 0.244 347 V C 1.941 177.950 176.094 -0.141 0.000 1.041 347 V CA 1.586 63.852 62.300 -0.057 0.000 1.025 347 V CB -0.529 31.369 31.823 0.124 0.000 0.656 347 V HN 0.289 nan 8.190 nan 0.000 0.451 348 Y N 1.606 121.606 120.300 -0.500 0.000 2.207 348 Y HA 0.025 4.579 4.550 0.007 0.000 0.287 348 Y C 1.841 177.545 175.900 -0.327 0.000 1.156 348 Y CA 1.547 59.333 58.100 -0.522 0.000 1.182 348 Y CB -0.213 37.641 38.460 -1.010 0.000 0.979 348 Y HN 0.344 nan 8.280 nan 0.000 0.521 349 G N -0.399 108.278 108.800 -0.206 0.000 2.184 349 G HA2 -0.175 3.790 3.960 0.009 0.000 0.206 349 G HA3 -0.175 3.790 3.960 0.009 0.000 0.206 349 G C -0.006 174.843 174.900 -0.085 0.000 0.995 349 G CA 0.023 45.019 45.100 -0.175 0.000 0.651 349 G HN 0.344 nan 8.290 nan 0.000 0.511 350 K N -0.068 120.355 120.400 0.037 0.000 2.546 350 K HA 0.368 4.693 4.320 0.009 0.000 0.264 350 K C -0.597 176.173 176.600 0.283 0.000 0.937 350 K CA -0.986 55.395 56.287 0.156 0.000 0.833 350 K CB 2.057 34.697 32.500 0.232 0.000 1.378 350 K HN 0.082 nan 8.250 nan 0.000 0.432 351 K N 1.149 121.659 120.400 0.182 0.000 2.270 351 K HA 0.336 4.661 4.320 0.009 0.000 0.276 351 K C 0.041 176.660 176.600 0.032 0.000 1.023 351 K CA -0.336 56.021 56.287 0.117 0.000 0.955 351 K CB 1.127 33.646 32.500 0.033 0.000 0.975 351 K HN 0.666 nan 8.250 nan 0.000 0.471 352 A N 2.061 124.756 122.820 -0.208 0.000 2.425 352 A HA 0.045 4.370 4.320 0.009 0.000 0.242 352 A C 1.142 178.419 177.584 -0.511 0.000 1.077 352 A CA -0.128 51.439 52.037 -0.783 0.000 0.781 352 A CB 0.172 18.839 19.000 -0.555 0.000 1.020 352 A HN 0.830 nan 8.150 nan 0.000 0.494 353 T N 0.445 114.613 114.554 -0.643 0.000 2.746 353 T HA -0.022 4.333 4.350 0.009 0.000 0.267 353 T C 0.886 175.194 174.700 -0.653 0.000 1.039 353 T CA 1.926 63.641 62.100 -0.643 0.000 1.142 353 T CB -0.140 68.137 68.868 -0.985 0.000 0.866 353 T HN 0.661 nan 8.240 nan 0.000 0.444 354 K N 0.480 120.508 120.400 -0.620 0.000 2.527 354 K HA 0.461 4.786 4.320 0.009 0.000 0.260 354 K C -1.836 174.589 176.600 -0.293 0.000 0.937 354 K CA -0.722 55.317 56.287 -0.413 0.000 0.826 354 K CB 1.843 34.115 32.500 -0.379 0.000 1.359 354 K HN -0.118 nan 8.250 nan 0.000 0.434 355 K N 3.274 123.529 120.400 -0.243 0.000 2.559 355 K HA 0.272 4.598 4.320 0.009 0.000 0.249 355 K C -1.243 175.213 176.600 -0.241 0.000 0.958 355 K CA -0.793 55.303 56.287 -0.318 0.000 0.901 355 K CB 1.136 33.424 32.500 -0.354 0.000 1.124 355 K HN 0.469 nan 8.250 nan 0.000 0.437 356 R N 3.482 123.855 120.500 -0.211 0.000 2.265 356 R HA 0.221 4.567 4.340 0.009 0.000 0.319 356 R C -0.910 175.268 176.300 -0.203 0.000 1.006 356 R CA -0.209 55.806 56.100 -0.141 0.000 0.880 356 R CB 0.738 31.004 30.300 -0.057 0.000 1.077 356 R HN 0.377 nan 8.270 nan 0.000 0.454 357 K N 4.837 125.122 120.400 -0.192 0.000 2.234 357 K HA 0.344 4.670 4.320 0.009 0.000 0.282 357 K C -0.512 175.851 176.600 -0.395 0.000 1.039 357 K CA -0.287 55.836 56.287 -0.274 0.000 0.928 357 K CB 0.919 33.295 32.500 -0.206 0.000 1.039 357 K HN 0.459 nan 8.250 nan 0.000 0.470 358 L N 2.410 123.305 121.223 -0.547 0.000 2.277 358 L HA 0.567 4.912 4.340 0.009 0.000 0.254 358 L C -0.895 175.416 176.870 -0.932 0.000 1.044 358 L CA -1.166 53.313 54.840 -0.601 0.000 0.842 358 L CB 1.245 43.163 42.059 -0.235 0.000 1.422 358 L HN 0.521 nan 8.230 nan 0.000 0.422 364 T N 0.500 115.007 114.554 -0.078 0.000 2.865 364 T HA 0.743 5.099 4.350 0.009 0.000 0.294 364 T C -1.599 173.012 174.700 -0.148 0.000 1.119 364 T CA -0.335 61.737 62.100 -0.047 0.000 1.007 364 T CB 1.748 70.615 68.868 -0.001 0.000 1.225 364 T HN 0.642 nan 8.240 nan 0.000 0.515 365 D N 2.089 122.407 120.400 -0.137 0.000 2.619 365 D HA 0.379 5.024 4.640 0.009 0.000 0.241 365 D C -1.083 175.026 176.300 -0.318 0.000 1.087 365 D CA -0.453 53.357 54.000 -0.316 0.000 0.851 365 D CB 2.370 42.852 40.800 -0.530 0.000 1.474 365 D HN 0.324 nan 8.370 nan 0.000 0.478 366 L N 3.118 124.153 121.223 -0.314 0.000 2.264 366 L HA 0.280 4.625 4.340 0.009 0.000 0.287 366 L C -1.396 175.319 176.870 -0.258 0.000 1.039 366 L CA -0.416 54.321 54.840 -0.172 0.000 0.829 366 L CB -0.153 41.884 42.059 -0.036 0.000 1.211 366 L HN 0.215 nan 8.230 nan 0.000 0.427 367 Y N 3.734 123.926 120.300 -0.179 0.000 2.336 367 Y HA 0.452 4.993 4.550 -0.015 0.000 0.335 367 Y C 0.251 176.022 175.900 -0.217 0.000 1.046 367 Y CA -0.144 57.824 58.100 -0.220 0.000 1.198 367 Y CB 0.797 39.111 38.460 -0.243 0.000 1.182 367 Y HN 0.504 nan 8.280 nan 0.000 0.502 368 Q N 3.600 123.258 119.800 -0.238 0.000 2.325 368 Q HA 0.376 4.722 4.340 0.009 0.000 0.270 368 Q C -1.715 173.939 176.000 -0.577 0.000 1.020 368 Q CA -0.891 54.690 55.803 -0.371 0.000 0.785 368 Q CB 1.904 30.608 28.738 -0.058 0.000 1.259 368 Q HN 0.622 nan 8.270 nan 0.000 0.452 369 Y N 1.304 121.439 120.300 -0.276 0.000 2.478 369 Y HA 0.277 4.830 4.550 0.006 0.000 0.329 369 Y C -0.758 175.193 175.900 0.085 0.000 0.967 369 Y CA -0.875 57.181 58.100 -0.074 0.000 1.255 369 Y CB 0.765 39.240 38.460 0.024 0.000 1.103 369 Y HN 0.540 nan 8.280 nan 0.000 0.497 370 W N 2.614 123.903 121.300 -0.018 0.000 2.266 370 W HA 0.513 5.183 4.660 0.016 0.000 0.317 370 W C 0.621 177.208 176.519 0.114 0.000 1.310 370 W CA -1.231 56.140 57.345 0.045 0.000 1.207 370 W CB 0.750 30.239 29.460 0.049 0.000 1.199 370 W HN 0.611 nan 8.180 nan 0.000 0.544 371 G N 3.909 112.917 108.800 0.347 0.000 2.557 371 G HA2 0.686 4.651 3.960 0.009 0.000 0.302 371 G HA3 0.686 4.651 3.960 0.009 0.000 0.302 371 G C -2.078 172.973 174.900 0.252 0.000 1.311 371 G CA -1.107 44.159 45.100 0.277 0.000 1.030 371 G HN 0.236 nan 8.290 nan 0.000 0.509 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P CA 0.000 63.252 63.100 0.253 0.000 0.800 372 P CB 0.000 31.875 31.700 0.291 0.000 0.726