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 3dme_1_A DATA FIRST_RESID 3 DATA SEQUENCE TDIDCIVIGA GVVGLAIARA LAAGGHEVLV AEAAEGIGTG TSSRNSEVIH DATA SEQUENCE AGIYYPADSL KARLCVRGKH LLYEYCAARG VPHQRLGKLI VATSDAEASQ DATA SEQUENCE LDSIARRAGA NGVDDLQHID GAAARRLEPA LHCTAALVSP STGIVDSHAL DATA SEQUENCE MLAYQGDAES DGAQLVFHTP LIAGRVRPEG GFELDFGGAE PMTLSCRVLI DATA SEQUENCE NAAGLHAPGL ARRIEGIPRD SIPPEYLCKG SYFTLAGRAP FSRLIYPVPQ DATA SEQUENCE HAGLGVHLTL DLGGQAKFGP DTEWIATEDY TLDPRRADVF YAAVRSYWPA DATA SEQUENCE LPDGALAPGY TGIRPKISGP HEPAADFAIA GPASHGVAGL VNLYGIESPG DATA SEQUENCE LTASLAIAEE TLARLA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.716 174.700 0.027 0.000 1.109 3 T CA 0.000 62.112 62.100 0.019 0.000 1.349 3 T CB 0.000 68.877 68.868 0.015 0.000 0.612 4 D N 1.185 121.603 120.400 0.031 0.000 2.455 4 D HA 0.336 4.976 4.640 0.001 0.000 0.241 4 D C 0.515 176.839 176.300 0.040 0.000 1.138 4 D CA 0.012 54.038 54.000 0.043 0.000 0.877 4 D CB 0.488 41.316 40.800 0.046 0.000 1.187 4 D HN 0.557 nan 8.370 nan 0.000 0.451 5 I N 1.619 122.216 120.570 0.045 0.000 2.638 5 I HA -0.062 4.109 4.170 0.001 0.000 0.286 5 I C 1.599 177.746 176.117 0.049 0.000 1.088 5 I CA -0.192 61.129 61.300 0.036 0.000 1.397 5 I CB 0.836 38.851 38.000 0.026 0.000 1.414 5 I HN 0.318 nan 8.210 nan 0.000 0.566 6 D N 3.488 123.917 120.400 0.048 0.000 2.075 6 D HA -0.072 4.569 4.640 0.001 0.000 0.196 6 D C -0.110 176.214 176.300 0.041 0.000 0.985 6 D CA 1.391 55.428 54.000 0.061 0.000 0.834 6 D CB 0.304 41.161 40.800 0.096 0.000 0.987 6 D HN 0.526 nan 8.370 nan 0.000 0.452 7 C N 0.612 119.923 119.300 0.019 0.000 2.408 7 C HA 0.614 5.074 4.460 0.001 0.000 0.321 7 C C -0.189 174.787 174.990 -0.024 0.000 1.245 7 C CA -1.007 57.998 59.018 -0.021 0.000 1.523 7 C CB 0.676 28.383 27.740 -0.055 0.000 2.178 7 C HN 0.242 nan 8.230 nan 0.000 0.488 8 I N 3.133 123.680 120.570 -0.039 0.000 2.378 8 I HA 0.456 4.627 4.170 0.001 0.000 0.291 8 I C -0.582 175.493 176.117 -0.071 0.000 0.992 8 I CA -0.429 60.849 61.300 -0.036 0.000 1.154 8 I CB 1.601 39.612 38.000 0.019 0.000 1.315 8 I HN 0.278 nan 8.210 nan 0.000 0.448 9 V N 6.829 126.703 119.914 -0.067 0.000 2.398 9 V HA 0.371 4.492 4.120 0.001 0.000 0.286 9 V C 0.108 176.169 176.094 -0.055 0.000 1.026 9 V CA -0.650 61.604 62.300 -0.077 0.000 0.868 9 V CB 1.803 33.578 31.823 -0.079 0.000 0.982 9 V HN 0.391 nan 8.190 nan 0.000 0.443 10 I N 4.487 125.027 120.570 -0.050 0.000 2.312 10 I HA 0.669 4.840 4.170 0.001 0.000 0.291 10 I C 0.765 176.871 176.117 -0.019 0.000 1.031 10 I CA 0.290 61.581 61.300 -0.015 0.000 1.293 10 I CB 0.267 38.258 38.000 -0.015 0.000 1.403 10 I HN 0.894 nan 8.210 nan 0.000 0.484 11 G N 4.779 113.570 108.800 -0.014 0.000 3.233 11 G HA2 0.170 4.131 3.960 0.001 0.000 0.686 11 G HA3 0.170 4.131 3.960 0.001 0.000 0.686 11 G C -0.337 174.553 174.900 -0.017 0.000 1.153 11 G CA -0.369 44.732 45.100 0.001 0.000 0.853 11 G HN 0.949 nan 8.290 nan 0.000 0.582 12 A N 1.635 124.458 122.820 0.005 0.000 2.827 12 A HA 0.785 5.105 4.320 0.001 0.000 0.300 12 A C 1.353 178.978 177.584 0.068 0.000 1.237 12 A CA 1.081 53.129 52.037 0.020 0.000 0.964 12 A CB -0.188 18.816 19.000 0.006 0.000 1.143 12 A HN 2.140 nan 8.150 nan 0.000 0.554 13 G N -0.997 107.834 108.800 0.052 0.000 2.588 13 G HA2 0.355 4.315 3.960 0.001 0.000 0.278 13 G HA3 0.355 4.315 3.960 0.001 0.000 0.278 13 G C 1.287 176.217 174.900 0.051 0.000 1.307 13 G CA 0.274 45.405 45.100 0.052 0.000 1.016 13 G HN 0.841 nan 8.290 nan 0.000 0.503 14 V N -1.893 118.048 119.914 0.044 0.000 2.490 14 V HA -0.133 3.988 4.120 0.001 0.000 0.250 14 V C 2.534 178.701 176.094 0.121 0.000 1.061 14 V CA 2.000 64.347 62.300 0.078 0.000 1.064 14 V CB -0.913 30.924 31.823 0.023 0.000 0.670 14 V HN 0.331 nan 8.190 nan 0.000 0.461 15 V N 1.785 121.716 119.914 0.027 0.000 2.346 15 V HA 0.036 4.157 4.120 0.001 0.000 0.244 15 V C 2.988 179.052 176.094 -0.050 0.000 1.037 15 V CA 2.010 64.288 62.300 -0.037 0.000 1.029 15 V CB -1.458 30.309 31.823 -0.093 0.000 0.663 15 V HN 0.602 nan 8.190 nan 0.000 0.454 16 G N 0.038 108.819 108.800 -0.031 0.000 2.440 16 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 16 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 16 G C 1.607 176.485 174.900 -0.037 0.000 1.154 16 G CA 1.073 46.148 45.100 -0.042 0.000 0.767 16 G HN 0.454 nan 8.290 nan 0.000 0.552 17 L N 0.510 121.742 121.223 0.015 0.000 2.093 17 L HA 0.006 4.347 4.340 0.001 0.000 0.208 17 L C 3.412 180.250 176.870 -0.054 0.000 1.085 17 L CA 0.869 55.734 54.840 0.042 0.000 0.755 17 L CB -0.386 41.768 42.059 0.159 0.000 0.904 17 L HN 0.305 nan 8.230 nan 0.000 0.435 18 A N 0.421 123.160 122.820 -0.136 0.000 1.902 18 A HA -0.192 4.129 4.320 0.001 0.000 0.217 18 A C 2.201 179.616 177.584 -0.281 0.000 1.181 18 A CA 1.594 53.353 52.037 -0.465 0.000 0.623 18 A CB -0.649 18.069 19.000 -0.470 0.000 0.818 18 A HN 0.359 nan 8.150 nan 0.000 0.443 19 I N -0.351 120.114 120.570 -0.174 0.000 2.202 19 I HA -0.252 3.919 4.170 0.001 0.000 0.242 19 I C 2.984 179.036 176.117 -0.109 0.000 1.091 19 I CA 0.985 62.204 61.300 -0.135 0.000 1.368 19 I CB -0.384 37.547 38.000 -0.115 0.000 1.058 19 I HN 0.347 nan 8.210 nan 0.000 0.410 20 A N 0.978 123.743 122.820 -0.093 0.000 1.883 20 A HA -0.277 4.044 4.320 0.001 0.000 0.217 20 A C 2.448 179.996 177.584 -0.061 0.000 1.186 20 A CA 2.045 54.042 52.037 -0.067 0.000 0.624 20 A CB -0.746 18.220 19.000 -0.057 0.000 0.822 20 A HN 0.392 nan 8.150 nan 0.000 0.444 21 R N -0.314 120.132 120.500 -0.090 0.000 2.083 21 R HA -0.153 4.187 4.340 0.001 0.000 0.237 21 R C 2.279 178.532 176.300 -0.078 0.000 1.137 21 R CA 1.776 57.822 56.100 -0.090 0.000 0.951 21 R CB -0.492 29.706 30.300 -0.170 0.000 0.851 21 R HN 0.426 nan 8.270 nan 0.000 0.434 22 A N 1.117 123.873 122.820 -0.106 0.000 1.877 22 A HA -0.116 4.205 4.320 0.001 0.000 0.216 22 A C 2.274 179.851 177.584 -0.012 0.000 1.186 22 A CA 1.334 53.329 52.037 -0.069 0.000 0.620 22 A CB -0.589 18.357 19.000 -0.091 0.000 0.822 22 A HN 0.369 nan 8.150 nan 0.000 0.443 23 L N -0.755 120.461 121.223 -0.010 0.000 2.042 23 L HA -0.228 4.113 4.340 0.001 0.000 0.210 23 L C 3.093 180.031 176.870 0.115 0.000 1.076 23 L CA 1.228 56.101 54.840 0.056 0.000 0.749 23 L CB -0.529 41.523 42.059 -0.011 0.000 0.893 23 L HN 0.448 nan 8.230 nan 0.000 0.432 24 A N -0.211 122.636 122.820 0.044 0.000 1.930 24 A HA -0.091 4.229 4.320 0.001 0.000 0.217 24 A C 2.483 180.076 177.584 0.015 0.000 1.175 24 A CA 1.466 53.523 52.037 0.033 0.000 0.627 24 A CB -0.646 18.360 19.000 0.009 0.000 0.815 24 A HN 0.391 nan 8.150 nan 0.000 0.443 25 A N -0.585 122.240 122.820 0.009 0.000 2.067 25 A HA 0.179 4.500 4.320 0.001 0.000 0.219 25 A C 2.093 179.673 177.584 -0.007 0.000 1.158 25 A CA 1.528 53.565 52.037 -0.001 0.000 0.661 25 A CB -0.933 18.065 19.000 -0.004 0.000 0.801 25 A HN 0.749 nan 8.150 nan 0.000 0.452 26 G N -1.996 106.816 108.800 0.019 0.000 3.026 26 G HA2 0.369 4.329 3.960 0.001 0.000 0.208 26 G HA3 0.369 4.329 3.960 0.001 0.000 0.208 26 G C 1.076 175.869 174.900 -0.178 0.000 1.169 26 G CA 0.467 45.567 45.100 0.000 0.000 0.788 26 G HN 1.587 nan 8.290 nan 0.000 0.533 27 G N -0.504 108.202 108.800 -0.158 0.000 2.157 27 G HA2 -0.225 3.735 3.960 0.001 0.000 0.239 27 G HA3 -0.225 3.735 3.960 0.001 0.000 0.239 27 G C 0.147 174.872 174.900 -0.291 0.000 0.982 27 G CA -0.072 44.892 45.100 -0.226 0.000 0.650 27 G HN 0.602 nan 8.290 nan 0.000 0.527 28 H N 0.691 119.753 119.070 -0.013 0.000 2.487 28 H HA 0.388 4.945 4.556 0.001 0.000 0.333 28 H C 0.443 175.762 175.328 -0.015 0.000 1.114 28 H CA -0.164 55.877 56.048 -0.011 0.000 1.310 28 H CB 1.378 31.132 29.762 -0.012 0.000 1.462 28 H HN 0.520 nan 8.280 nan 0.000 0.516 29 E N 2.597 122.859 120.200 0.103 0.000 2.376 29 E HA 0.207 4.558 4.350 0.001 0.000 0.266 29 E C -1.095 175.533 176.600 0.047 0.000 1.009 29 E CA -0.304 56.126 56.400 0.050 0.000 0.902 29 E CB 0.523 30.244 29.700 0.034 0.000 0.972 29 E HN 0.205 nan 8.360 nan 0.000 0.439 30 V N 5.944 125.868 119.914 0.015 0.000 2.588 30 V HA 0.313 4.433 4.120 0.001 0.000 0.304 30 V C -0.744 175.327 176.094 -0.038 0.000 1.042 30 V CA -0.913 61.382 62.300 -0.009 0.000 0.877 30 V CB 1.549 33.365 31.823 -0.012 0.000 0.996 30 V HN 0.623 nan 8.190 nan 0.000 0.425 31 L N 6.243 127.434 121.223 -0.053 0.000 2.305 31 L HA 0.712 5.053 4.340 0.001 0.000 0.284 31 L C -0.570 176.235 176.870 -0.109 0.000 1.013 31 L CA -0.064 54.721 54.840 -0.092 0.000 0.819 31 L CB 1.828 43.827 42.059 -0.101 0.000 1.227 31 L HN 0.450 nan 8.230 nan 0.000 0.417 32 V N 5.148 124.973 119.914 -0.149 0.000 2.370 32 V HA 0.739 4.860 4.120 0.001 0.000 0.279 32 V C 0.388 176.338 176.094 -0.240 0.000 1.029 32 V CA -0.400 61.799 62.300 -0.167 0.000 0.870 32 V CB 1.049 32.766 31.823 -0.177 0.000 0.984 32 V HN 0.931 nan 8.190 nan 0.000 0.451 33 A N 4.216 126.933 122.820 -0.172 0.000 2.260 33 A HA 0.780 5.101 4.320 0.001 0.000 0.314 33 A C -0.325 177.183 177.584 -0.126 0.000 1.257 33 A CA -0.438 51.490 52.037 -0.183 0.000 0.871 33 A CB 0.921 19.891 19.000 -0.049 0.000 1.166 33 A HN 0.825 nan 8.150 nan 0.000 0.522 34 E N 2.316 122.397 120.200 -0.199 0.000 2.210 34 E HA 0.654 5.005 4.350 0.001 0.000 0.266 34 E C 0.495 177.112 176.600 0.027 0.000 0.883 34 E CA 0.012 56.364 56.400 -0.080 0.000 0.761 34 E CB 1.645 31.261 29.700 -0.139 0.000 1.156 34 E HN 0.544 nan 8.360 nan 0.000 0.412 35 A N 3.974 126.842 122.820 0.080 0.000 1.968 35 A HA 0.281 4.601 4.320 0.001 0.000 0.217 35 A C 1.276 178.947 177.584 0.145 0.000 1.169 35 A CA 1.146 53.244 52.037 0.102 0.000 0.638 35 A CB -0.602 18.441 19.000 0.071 0.000 0.812 35 A HN 0.699 nan 8.150 nan 0.000 0.446 36 A N -0.562 122.358 122.820 0.167 0.000 2.310 36 A HA 0.392 4.713 4.320 0.001 0.000 0.260 36 A C 0.950 178.677 177.584 0.238 0.000 1.112 36 A CA -0.047 52.093 52.037 0.170 0.000 0.804 36 A CB 0.202 19.282 19.000 0.134 0.000 1.081 36 A HN 0.298 nan 8.150 nan 0.000 0.499 37 E N -0.409 119.872 120.200 0.135 0.000 2.358 37 E HA 0.071 4.422 4.350 0.001 0.000 0.195 37 E C 0.919 177.367 176.600 -0.253 0.000 1.010 37 E CA 1.036 57.487 56.400 0.085 0.000 0.856 37 E CB 0.072 29.790 29.700 0.030 0.000 0.795 37 E HN 0.711 nan 8.360 nan 0.000 0.504 38 G N 0.636 109.233 108.800 -0.338 0.000 2.921 38 G HA2 0.527 4.488 3.960 0.001 0.000 0.291 38 G HA3 0.527 4.488 3.960 0.001 0.000 0.291 38 G C -0.531 174.272 174.900 -0.161 0.000 1.370 38 G CA -0.799 43.724 45.100 -0.962 0.000 0.847 38 G HN 0.088 nan 8.290 nan 0.000 0.532 39 I N -1.937 118.645 120.570 0.020 0.000 2.662 39 I HA 0.611 4.782 4.170 0.001 0.000 0.291 39 I C 1.126 177.342 176.117 0.164 0.000 1.046 39 I CA 0.258 61.767 61.300 0.349 0.000 1.361 39 I CB 1.261 39.443 38.000 0.303 0.000 1.429 39 I HN 1.363 nan 8.210 nan 0.000 0.558 40 G N 3.193 112.079 108.800 0.143 0.000 2.249 40 G HA2 -0.299 3.661 3.960 0.001 0.000 0.273 40 G HA3 -0.299 3.661 3.960 0.001 0.000 0.273 40 G C 0.598 175.532 174.900 0.058 0.000 1.036 40 G CA 0.690 45.848 45.100 0.096 0.000 0.824 40 G HN 1.175 nan 8.290 nan 0.000 0.504 41 T N -3.260 111.316 114.554 0.036 0.000 3.067 41 T HA 0.424 4.775 4.350 0.001 0.000 0.257 41 T C 1.971 176.632 174.700 -0.064 0.000 1.105 41 T CA 1.283 63.364 62.100 -0.031 0.000 1.104 41 T CB 0.514 69.363 68.868 -0.032 0.000 0.925 41 T HN 1.071 nan 8.240 nan 0.000 0.498 42 G N 1.560 110.355 108.800 -0.010 0.000 3.022 42 G HA2 0.227 4.188 3.960 0.001 0.000 0.157 42 G HA3 0.227 4.188 3.960 0.001 0.000 0.157 42 G C 1.014 175.917 174.900 0.005 0.000 1.691 42 G CA 0.343 45.440 45.100 -0.004 0.000 1.079 42 G HN 0.276 nan 8.290 nan 0.000 0.549 43 T N 0.761 115.358 114.554 0.071 0.000 3.163 43 T HA 0.043 4.393 4.350 0.001 0.000 0.260 43 T C 2.154 176.901 174.700 0.078 0.000 1.156 43 T CA 1.055 63.215 62.100 0.100 0.000 1.072 43 T CB -0.041 68.896 68.868 0.115 0.000 0.937 43 T HN 0.194 nan 8.240 nan 0.000 0.528 44 S N 1.189 116.919 115.700 0.049 0.000 2.575 44 S HA 0.054 4.525 4.470 0.001 0.000 0.215 44 S C 1.793 176.401 174.600 0.014 0.000 0.966 44 S CA 0.167 58.388 58.200 0.035 0.000 0.911 44 S CB 0.062 63.279 63.200 0.029 0.000 0.780 44 S HN 0.638 nan 8.310 nan 0.000 0.514 45 S N 0.622 116.318 115.700 -0.006 0.000 2.701 45 S HA 0.342 4.813 4.470 0.001 0.000 0.242 45 S C 0.416 174.969 174.600 -0.079 0.000 1.025 45 S CA -0.708 57.450 58.200 -0.069 0.000 1.016 45 S CB 0.206 63.342 63.200 -0.107 0.000 0.977 45 S HN 0.256 nan 8.310 nan 0.000 0.546 46 R N 2.502 123.034 120.500 0.054 0.000 2.711 46 R HA 0.349 4.690 4.340 0.001 0.000 0.350 46 R C -0.514 175.998 176.300 0.353 0.000 1.146 46 R CA -0.206 56.041 56.100 0.245 0.000 1.190 46 R CB 0.278 30.724 30.300 0.243 0.000 1.312 46 R HN 0.615 nan 8.270 nan 0.000 0.635 47 N N -1.692 117.159 118.700 0.250 0.000 3.038 47 N HA 0.185 4.926 4.740 0.001 0.000 0.307 47 N C 0.099 175.695 175.510 0.143 0.000 1.441 47 N CA -0.760 52.458 53.050 0.281 0.000 0.772 47 N CB 1.302 39.919 38.487 0.216 0.000 1.651 47 N HN -0.159 nan 8.380 nan 0.000 0.593 48 S N -0.854 115.006 115.700 0.267 0.000 2.496 48 S HA 0.012 4.483 4.470 0.001 0.000 0.224 48 S C -0.019 174.630 174.600 0.082 0.000 0.996 48 S CA 0.259 58.569 58.200 0.184 0.000 0.927 48 S CB -0.448 62.974 63.200 0.371 0.000 0.774 48 S HN 0.779 nan 8.310 nan 0.000 0.524 49 E N -0.152 120.093 120.200 0.075 0.000 2.694 49 E HA -0.130 4.221 4.350 0.001 0.000 0.272 49 E C -1.030 175.566 176.600 -0.006 0.000 1.040 49 E CA 0.105 56.517 56.400 0.021 0.000 0.809 49 E CB -1.830 27.863 29.700 -0.011 0.000 1.389 49 E HN 0.303 nan 8.360 nan 0.000 0.413 50 V N 1.544 121.445 119.914 -0.021 0.000 2.498 50 V HA 0.216 4.336 4.120 0.001 0.000 0.279 50 V C 0.768 176.711 176.094 -0.251 0.000 1.048 50 V CA -0.148 62.048 62.300 -0.172 0.000 0.967 50 V CB 1.187 32.820 31.823 -0.316 0.000 0.988 50 V HN 0.159 nan 8.190 nan 0.000 0.473 51 I N 5.675 126.121 120.570 -0.206 0.000 2.294 51 I HA 0.210 4.381 4.170 0.001 0.000 0.295 51 I C 0.444 176.464 176.117 -0.163 0.000 1.098 51 I CA -0.227 60.961 61.300 -0.186 0.000 1.277 51 I CB -0.163 37.667 38.000 -0.282 0.000 1.434 51 I HN 0.590 nan 8.210 nan 0.000 0.498 52 H N 4.667 123.741 119.070 0.007 0.000 2.629 52 H HA 0.183 4.740 4.556 0.001 0.000 0.357 52 H C 0.857 176.202 175.328 0.029 0.000 1.121 52 H CA -0.044 56.018 56.048 0.023 0.000 1.406 52 H CB 1.646 31.474 29.762 0.110 0.000 1.456 52 H HN 0.714 nan 8.280 nan 0.000 0.579 53 A N 2.286 125.192 122.820 0.143 0.000 1.968 53 A HA 0.094 4.415 4.320 0.001 0.000 0.217 53 A C 1.610 179.255 177.584 0.101 0.000 1.169 53 A CA 1.186 53.275 52.037 0.087 0.000 0.638 53 A CB -0.224 18.796 19.000 0.033 0.000 0.812 53 A HN 0.954 nan 8.150 nan 0.000 0.446 54 G N -1.488 107.417 108.800 0.175 0.000 2.181 54 G HA2 -0.160 3.801 3.960 0.001 0.000 0.152 54 G HA3 -0.160 3.801 3.960 0.001 0.000 0.152 54 G C 0.544 175.500 174.900 0.092 0.000 1.026 54 G CA 0.240 45.490 45.100 0.250 0.000 0.699 54 G HN 0.304 nan 8.290 nan 0.000 0.497 55 I N -1.254 119.273 120.570 -0.072 0.000 2.162 55 I HA 0.016 4.187 4.170 0.001 0.000 0.238 55 I C 1.951 178.004 176.117 -0.106 0.000 1.076 55 I CA 1.192 62.437 61.300 -0.092 0.000 1.353 55 I CB -0.058 37.871 38.000 -0.118 0.000 1.063 55 I HN 0.251 nan 8.210 nan 0.000 0.408 56 Y N -0.137 119.837 120.300 -0.544 0.000 2.531 56 Y HA 0.245 4.796 4.550 0.001 0.000 0.249 56 Y C -0.075 175.585 175.900 -0.401 0.000 1.168 56 Y CA -1.244 56.605 58.100 -0.419 0.000 1.226 56 Y CB -0.097 38.153 38.460 -0.350 0.000 1.177 56 Y HN -0.037 nan 8.280 nan 0.000 0.527 57 Y N 1.729 121.966 120.300 -0.105 0.000 2.480 57 Y HA 0.279 4.830 4.550 0.001 0.000 0.338 57 Y C -1.856 173.924 175.900 -0.201 0.000 1.220 57 Y CA -3.100 54.900 58.100 -0.166 0.000 1.430 57 Y CB -0.544 37.824 38.460 -0.152 0.000 1.311 57 Y HN 0.053 nan 8.280 nan 0.000 0.575 58 P HA 0.132 nan 4.420 nan 0.000 0.271 58 P C -0.772 176.499 177.300 -0.047 0.000 1.218 58 P CA -0.315 62.725 63.100 -0.099 0.000 0.780 58 P CB 0.538 32.188 31.700 -0.084 0.000 0.901 59 A N 2.864 125.653 122.820 -0.053 0.000 2.584 59 A HA 0.015 4.336 4.320 0.001 0.000 0.239 59 A C 0.880 178.455 177.584 -0.016 0.000 1.043 59 A CA 0.589 52.611 52.037 -0.026 0.000 0.756 59 A CB -0.876 18.109 19.000 -0.025 0.000 0.963 59 A HN 0.752 nan 8.150 nan 0.000 0.511 60 D N -0.065 120.332 120.400 -0.005 0.000 3.006 60 D HA -0.190 4.450 4.640 0.001 0.000 0.208 60 D C 0.651 176.946 176.300 -0.010 0.000 1.116 60 D CA 1.700 55.699 54.000 -0.003 0.000 0.998 60 D CB -2.084 38.715 40.800 -0.001 0.000 1.124 60 D HN 1.048 nan 8.370 nan 0.000 0.413 61 S N -0.395 115.291 115.700 -0.023 0.000 2.576 61 S HA 0.245 4.716 4.470 0.001 0.000 0.272 61 S C 1.861 176.429 174.600 -0.054 0.000 1.352 61 S CA -0.588 57.585 58.200 -0.045 0.000 1.021 61 S CB 1.041 64.197 63.200 -0.073 0.000 0.887 61 S HN 0.262 nan 8.310 nan 0.000 0.542 62 L N 1.063 122.256 121.223 -0.050 0.000 2.046 62 L HA -0.131 4.210 4.340 0.001 0.000 0.208 62 L C 2.749 179.557 176.870 -0.104 0.000 1.077 62 L CA 1.520 56.363 54.840 0.005 0.000 0.747 62 L CB -0.591 41.551 42.059 0.138 0.000 0.896 62 L HN 0.793 nan 8.230 nan 0.000 0.432 63 K N 0.008 120.134 120.400 -0.457 0.000 2.032 63 K HA -0.207 4.114 4.320 0.001 0.000 0.209 63 K C 2.219 178.512 176.600 -0.510 0.000 1.048 63 K CA 1.597 57.377 56.287 -0.845 0.000 0.927 63 K CB -0.285 31.545 32.500 -1.116 0.000 0.712 63 K HN 0.307 nan 8.250 nan 0.000 0.441 64 A N 1.461 124.152 122.820 -0.215 0.000 1.855 64 A HA -0.189 4.131 4.320 0.001 0.000 0.215 64 A C 2.137 179.718 177.584 -0.006 0.000 1.191 64 A CA 1.630 53.664 52.037 -0.005 0.000 0.613 64 A CB -0.493 18.543 19.000 0.059 0.000 0.829 64 A HN 0.253 nan 8.150 nan 0.000 0.442 65 R N -0.328 120.166 120.500 -0.010 0.000 2.066 65 R HA 0.002 4.343 4.340 0.001 0.000 0.232 65 R C 1.877 178.192 176.300 0.025 0.000 1.131 65 R CA 1.522 57.633 56.100 0.018 0.000 0.955 65 R CB -0.353 29.959 30.300 0.021 0.000 0.851 65 R HN 0.502 nan 8.270 nan 0.000 0.432 66 L N -0.237 121.005 121.223 0.032 0.000 2.240 66 L HA -0.109 4.231 4.340 0.001 0.000 0.211 66 L C 2.733 179.628 176.870 0.041 0.000 1.106 66 L CA 0.407 55.282 54.840 0.058 0.000 0.793 66 L CB -0.442 41.694 42.059 0.128 0.000 0.927 66 L HN 0.426 nan 8.230 nan 0.000 0.446 67 C N -0.272 119.028 119.300 0.000 0.000 2.446 67 C HA -0.092 4.369 4.460 0.001 0.000 0.277 67 C C 2.752 177.739 174.990 -0.004 0.000 1.275 67 C CA 0.642 59.657 59.018 -0.004 0.000 1.727 67 C CB -0.310 27.390 27.740 -0.067 0.000 2.010 67 C HN 0.341 nan 8.230 nan 0.000 0.486 68 V N 1.132 121.043 119.914 -0.005 0.000 2.323 68 V HA -0.087 4.033 4.120 0.001 0.000 0.244 68 V C 2.682 178.709 176.094 -0.112 0.000 1.041 68 V CA 2.186 64.447 62.300 -0.066 0.000 1.025 68 V CB -0.864 30.967 31.823 0.013 0.000 0.656 68 V HN 0.507 nan 8.190 nan 0.000 0.451 69 R N 1.342 121.852 120.500 0.018 0.000 2.083 69 R HA -0.112 4.228 4.340 0.001 0.000 0.237 69 R C 2.213 178.538 176.300 0.042 0.000 1.137 69 R CA 2.135 58.281 56.100 0.077 0.000 0.951 69 R CB -1.282 29.058 30.300 0.067 0.000 0.851 69 R HN 0.434 nan 8.270 nan 0.000 0.434 70 G N 0.576 109.379 108.800 0.004 0.000 2.422 70 G HA2 -0.321 3.640 3.960 0.001 0.000 0.218 70 G HA3 -0.321 3.640 3.960 0.001 0.000 0.218 70 G C 1.399 176.282 174.900 -0.028 0.000 1.146 70 G CA 0.933 46.028 45.100 -0.007 0.000 0.769 70 G HN 0.455 nan 8.290 nan 0.000 0.547 71 K N -0.302 120.051 120.400 -0.079 0.000 2.032 71 K HA -0.196 4.125 4.320 0.001 0.000 0.209 71 K C 2.323 178.931 176.600 0.012 0.000 1.048 71 K CA 1.432 57.652 56.287 -0.112 0.000 0.927 71 K CB -0.285 32.125 32.500 -0.150 0.000 0.712 71 K HN 0.333 nan 8.250 nan 0.000 0.441 72 H N 0.899 120.051 119.070 0.136 0.000 2.321 72 H HA -0.117 4.440 4.556 0.001 0.000 0.300 72 H C 2.274 177.678 175.328 0.126 0.000 1.087 72 H CA 1.603 57.742 56.048 0.153 0.000 1.319 72 H CB -0.468 29.356 29.762 0.103 0.000 1.379 72 H HN 0.202 nan 8.280 nan 0.000 0.501 73 L N -0.064 121.276 121.223 0.195 0.000 2.079 73 L HA -0.183 4.158 4.340 0.001 0.000 0.210 73 L C 2.583 179.532 176.870 0.132 0.000 1.081 73 L CA 0.713 55.633 54.840 0.133 0.000 0.752 73 L CB -0.362 41.737 42.059 0.067 0.000 0.896 73 L HN 0.151 nan 8.230 nan 0.000 0.433 74 L N -1.550 119.712 121.223 0.064 0.000 2.072 74 L HA -0.173 4.168 4.340 0.001 0.000 0.205 74 L C 2.384 179.255 176.870 0.002 0.000 1.079 74 L CA 1.678 56.524 54.840 0.009 0.000 0.752 74 L CB -0.607 41.380 42.059 -0.120 0.000 0.906 74 L HN 0.053 nan 8.230 nan 0.000 0.436 75 Y N 0.481 120.803 120.300 0.037 0.000 2.181 75 Y HA -0.238 4.313 4.550 0.001 0.000 0.288 75 Y C 2.740 178.638 175.900 -0.003 0.000 1.146 75 Y CA 1.853 59.947 58.100 -0.009 0.000 1.164 75 Y CB -0.456 38.049 38.460 0.075 0.000 0.982 75 Y HN 0.421 nan 8.280 nan 0.000 0.515 76 E N -1.007 119.330 120.200 0.228 0.000 2.051 76 E HA -0.296 4.054 4.350 0.001 0.000 0.192 76 E C 2.100 178.766 176.600 0.111 0.000 0.991 76 E CA 1.303 57.792 56.400 0.148 0.000 0.799 76 E CB -0.512 29.270 29.700 0.138 0.000 0.748 76 E HN 0.544 nan 8.360 nan 0.000 0.449 77 Y N 0.668 120.982 120.300 0.024 0.000 2.128 77 Y HA -0.301 4.249 4.550 0.001 0.000 0.284 77 Y C 2.353 178.238 175.900 -0.025 0.000 1.154 77 Y CA 1.907 60.017 58.100 0.017 0.000 1.149 77 Y CB -0.439 38.052 38.460 0.052 0.000 0.976 77 Y HN 0.210 nan 8.280 nan 0.000 0.505 78 C N -0.045 119.270 119.300 0.025 0.000 2.429 78 C HA -0.110 4.350 4.460 0.001 0.000 0.277 78 C C 3.037 177.955 174.990 -0.120 0.000 1.262 78 C CA 1.117 60.035 59.018 -0.166 0.000 1.733 78 C CB -1.715 25.655 27.740 -0.616 0.000 2.010 78 C HN 0.733 nan 8.230 nan 0.000 0.483 79 A N 0.381 123.173 122.820 -0.047 0.000 1.898 79 A HA 0.122 4.443 4.320 0.001 0.000 0.216 79 A C 2.337 179.918 177.584 -0.005 0.000 1.181 79 A CA 1.903 53.983 52.037 0.072 0.000 0.620 79 A CB -0.798 18.268 19.000 0.110 0.000 0.819 79 A HN 0.557 nan 8.150 nan 0.000 0.442 80 A N -0.867 121.911 122.820 -0.069 0.000 1.969 80 A HA -0.069 4.251 4.320 0.001 0.000 0.218 80 A C 2.053 179.542 177.584 -0.159 0.000 1.169 80 A CA 1.341 53.315 52.037 -0.104 0.000 0.635 80 A CB -0.196 18.732 19.000 -0.121 0.000 0.810 80 A HN 0.340 nan 8.150 nan 0.000 0.445 81 R N -1.749 118.599 120.500 -0.254 0.000 2.365 81 R HA 0.224 4.565 4.340 0.001 0.000 0.223 81 R C 1.109 177.332 176.300 -0.129 0.000 0.899 81 R CA 0.535 56.477 56.100 -0.263 0.000 1.059 81 R CB -0.646 29.336 30.300 -0.529 0.000 1.086 81 R HN 0.852 nan 8.270 nan 0.000 0.522 82 G N 1.358 110.118 108.800 -0.066 0.000 2.182 82 G HA2 -0.243 3.717 3.960 0.001 0.000 0.248 82 G HA3 -0.243 3.717 3.960 0.001 0.000 0.248 82 G C -0.013 174.904 174.900 0.028 0.000 1.042 82 G CA 0.243 45.345 45.100 0.003 0.000 0.775 82 G HN 0.111 nan 8.290 nan 0.000 0.501 83 V N 1.200 121.133 119.914 0.031 0.000 2.508 83 V HA 0.321 4.442 4.120 0.001 0.000 0.281 83 V C -1.280 174.916 176.094 0.171 0.000 1.041 83 V CA -1.281 61.055 62.300 0.061 0.000 1.016 83 V CB 1.173 33.024 31.823 0.047 0.000 0.984 83 V HN 0.182 nan 8.190 nan 0.000 0.478 84 P HA 0.154 nan 4.420 nan 0.000 0.263 84 P C -0.584 176.845 177.300 0.214 0.000 1.195 84 P CA 0.626 63.808 63.100 0.136 0.000 0.762 84 P CB 0.160 31.893 31.700 0.054 0.000 0.799 85 H N 1.056 120.144 119.070 0.031 0.000 3.003 85 H HA 0.496 5.053 4.556 0.001 0.000 0.327 85 H C -1.599 173.771 175.328 0.070 0.000 1.353 85 H CA -0.957 55.118 56.048 0.046 0.000 1.142 85 H CB 1.059 30.860 29.762 0.065 0.000 1.864 85 H HN 0.334 nan 8.280 nan 0.000 0.529 86 Q N 0.920 120.722 119.800 0.003 0.000 2.271 86 Q HA 0.315 4.656 4.340 0.001 0.000 0.268 86 Q C -0.600 175.466 176.000 0.110 0.000 1.021 86 Q CA -0.670 55.105 55.803 -0.045 0.000 0.802 86 Q CB 3.256 31.975 28.738 -0.032 0.000 1.282 86 Q HN 0.546 nan 8.270 nan 0.000 0.431 87 R N 3.301 123.857 120.500 0.094 0.000 3.657 87 R HA 0.083 4.423 4.340 0.001 0.000 0.220 87 R C 0.183 176.505 176.300 0.036 0.000 1.548 87 R CA -0.038 56.131 56.100 0.115 0.000 1.465 87 R CB -0.134 30.143 30.300 -0.038 0.000 1.330 87 R HN 0.507 nan 8.270 nan 0.000 0.707 88 L N -0.234 121.013 121.223 0.041 0.000 2.509 88 L HA 0.442 4.783 4.340 0.001 0.000 0.222 88 L C 0.859 177.729 176.870 0.000 0.000 1.123 88 L CA 0.473 55.319 54.840 0.010 0.000 0.856 88 L CB -0.839 41.224 42.059 0.007 0.000 0.985 88 L HN 0.475 nan 8.230 nan 0.000 0.456 89 G N 0.194 108.995 108.800 0.002 0.000 2.746 89 G HA2 -0.088 3.873 3.960 0.001 0.000 0.685 89 G HA3 -0.088 3.873 3.960 0.001 0.000 0.685 89 G C -0.767 174.108 174.900 -0.042 0.000 1.350 89 G CA -0.194 44.894 45.100 -0.020 0.000 0.837 89 G HN 0.573 nan 8.290 nan 0.000 0.564 90 K N -0.616 119.741 120.400 -0.072 0.000 2.527 90 K HA 0.709 5.030 4.320 0.001 0.000 0.260 90 K C -0.972 175.555 176.600 -0.121 0.000 0.937 90 K CA -1.120 55.102 56.287 -0.108 0.000 0.826 90 K CB 1.403 33.793 32.500 -0.183 0.000 1.359 90 K HN 0.652 nan 8.250 nan 0.000 0.434 91 L N 4.804 125.945 121.223 -0.137 0.000 2.313 91 L HA 0.504 4.845 4.340 0.001 0.000 0.283 91 L C -0.272 176.500 176.870 -0.163 0.000 1.013 91 L CA -1.020 53.732 54.840 -0.147 0.000 0.816 91 L CB 1.592 43.554 42.059 -0.162 0.000 1.236 91 L HN 0.554 nan 8.230 nan 0.000 0.419 92 I N 4.358 124.831 120.570 -0.161 0.000 2.312 92 I HA 0.204 4.375 4.170 0.001 0.000 0.291 92 I C 0.041 176.070 176.117 -0.148 0.000 1.031 92 I CA -0.638 60.569 61.300 -0.155 0.000 1.293 92 I CB 1.363 39.256 38.000 -0.178 0.000 1.403 92 I HN 0.329 nan 8.210 nan 0.000 0.484 93 V N 3.764 123.586 119.914 -0.155 0.000 2.459 93 V HA 0.838 4.959 4.120 0.001 0.000 0.295 93 V C 0.181 176.234 176.094 -0.067 0.000 1.029 93 V CA -0.631 61.598 62.300 -0.119 0.000 0.874 93 V CB 1.393 33.120 31.823 -0.161 0.000 0.985 93 V HN 0.733 nan 8.190 nan 0.000 0.438 94 A N 3.445 126.251 122.820 -0.024 0.000 2.290 94 A HA 0.694 5.015 4.320 0.001 0.000 0.310 94 A C 0.860 178.481 177.584 0.061 0.000 1.202 94 A CA 0.108 52.156 52.037 0.018 0.000 0.837 94 A CB 0.962 19.974 19.000 0.019 0.000 1.139 94 A HN 1.541 nan 8.150 nan 0.000 0.509 95 T N -1.242 113.368 114.554 0.092 0.000 3.182 95 T HA 0.461 4.812 4.350 0.001 0.000 0.277 95 T C 0.257 175.024 174.700 0.111 0.000 1.013 95 T CA 0.361 62.533 62.100 0.120 0.000 0.900 95 T CB -0.884 68.075 68.868 0.151 0.000 1.098 95 T HN 1.395 nan 8.240 nan 0.000 0.543 96 S N -0.823 114.933 115.700 0.092 0.000 2.615 96 S HA 0.451 4.921 4.470 0.001 0.000 0.269 96 S C -0.452 174.185 174.600 0.062 0.000 1.161 96 S CA -0.702 57.543 58.200 0.075 0.000 0.817 96 S CB 1.368 64.612 63.200 0.072 0.000 1.131 96 S HN -0.106 nan 8.310 nan 0.000 0.467 97 D N 1.298 121.729 120.400 0.052 0.000 2.144 97 D HA 0.004 4.644 4.640 0.001 0.000 0.199 97 D C 2.195 178.521 176.300 0.043 0.000 0.984 97 D CA 1.926 55.953 54.000 0.046 0.000 0.834 97 D CB -0.744 40.078 40.800 0.038 0.000 0.955 97 D HN 0.701 nan 8.370 nan 0.000 0.465 98 A N 1.132 123.975 122.820 0.039 0.000 1.902 98 A HA -0.214 4.107 4.320 0.001 0.000 0.217 98 A C 2.073 179.678 177.584 0.035 0.000 1.181 98 A CA 1.481 53.538 52.037 0.033 0.000 0.623 98 A CB -0.526 18.489 19.000 0.026 0.000 0.818 98 A HN 0.207 nan 8.150 nan 0.000 0.443 99 E N -0.311 119.915 120.200 0.044 0.000 2.110 99 E HA -0.105 4.245 4.350 0.001 0.000 0.193 99 E C 2.278 178.894 176.600 0.027 0.000 0.988 99 E CA 0.841 57.265 56.400 0.041 0.000 0.804 99 E CB -0.288 29.454 29.700 0.069 0.000 0.745 99 E HN 0.624 nan 8.360 nan 0.000 0.458 100 A N 1.002 123.848 122.820 0.043 0.000 1.972 100 A HA -0.158 4.162 4.320 0.001 0.000 0.219 100 A C 2.281 179.905 177.584 0.066 0.000 1.169 100 A CA 1.394 53.465 52.037 0.057 0.000 0.635 100 A CB -0.317 18.728 19.000 0.075 0.000 0.810 100 A HN 0.088 nan 8.150 nan 0.000 0.446 101 S N -0.438 115.294 115.700 0.053 0.000 2.474 101 S HA -0.123 4.348 4.470 0.001 0.000 0.235 101 S C 1.814 176.439 174.600 0.042 0.000 0.997 101 S CA 1.126 59.358 58.200 0.054 0.000 0.949 101 S CB -0.185 63.039 63.200 0.041 0.000 0.766 101 S HN 0.724 nan 8.310 nan 0.000 0.517 102 Q N 0.280 120.091 119.800 0.017 0.000 2.389 102 Q HA 0.189 4.530 4.340 0.001 0.000 0.204 102 Q C 1.742 177.720 176.000 -0.036 0.000 0.944 102 Q CA 0.388 56.188 55.803 -0.005 0.000 0.908 102 Q CB -0.131 28.593 28.738 -0.024 0.000 1.002 102 Q HN 0.492 nan 8.270 nan 0.000 0.493 103 L N 0.513 121.699 121.223 -0.061 0.000 2.093 103 L HA -0.185 4.156 4.340 0.001 0.000 0.208 103 L C 1.597 178.388 176.870 -0.132 0.000 1.085 103 L CA 0.799 55.527 54.840 -0.185 0.000 0.755 103 L CB -0.304 41.509 42.059 -0.410 0.000 0.904 103 L HN 0.174 nan 8.230 nan 0.000 0.435 104 D N -0.571 119.842 120.400 0.022 0.000 2.117 104 D HA -0.189 4.452 4.640 0.001 0.000 0.197 104 D C 2.382 178.710 176.300 0.047 0.000 0.987 104 D CA 1.591 55.645 54.000 0.090 0.000 0.829 104 D CB 0.001 40.878 40.800 0.128 0.000 0.961 104 D HN 0.104 nan 8.370 nan 0.000 0.460 105 S N -0.418 115.308 115.700 0.044 0.000 2.383 105 S HA -0.057 4.414 4.470 0.001 0.000 0.227 105 S C 2.137 176.790 174.600 0.088 0.000 1.026 105 S CA 0.412 58.649 58.200 0.062 0.000 0.981 105 S CB -0.202 63.042 63.200 0.074 0.000 0.818 105 S HN 0.170 nan 8.310 nan 0.000 0.472 106 I N 1.653 122.260 120.570 0.062 0.000 2.179 106 I HA -0.176 3.994 4.170 0.001 0.000 0.242 106 I C 2.815 178.958 176.117 0.044 0.000 1.088 106 I CA 1.228 62.575 61.300 0.077 0.000 1.357 106 I CB -0.527 37.400 38.000 -0.122 0.000 1.051 106 I HN 0.382 nan 8.210 nan 0.000 0.409 107 A N 0.735 123.548 122.820 -0.012 0.000 1.933 107 A HA -0.190 4.131 4.320 0.001 0.000 0.218 107 A C 2.377 179.975 177.584 0.023 0.000 1.175 107 A CA 1.399 53.432 52.037 -0.006 0.000 0.628 107 A CB -0.529 18.464 19.000 -0.011 0.000 0.814 107 A HN 0.329 nan 8.150 nan 0.000 0.444 108 R N -1.045 119.476 120.500 0.035 0.000 2.092 108 R HA -0.083 4.258 4.340 0.001 0.000 0.231 108 R C 2.488 178.805 176.300 0.027 0.000 1.119 108 R CA 1.396 57.516 56.100 0.033 0.000 0.970 108 R CB -0.279 30.041 30.300 0.034 0.000 0.864 108 R HN 0.581 nan 8.270 nan 0.000 0.440 109 R N 0.799 121.322 120.500 0.038 0.000 2.081 109 R HA -0.105 4.235 4.340 0.001 0.000 0.235 109 R C 2.177 178.484 176.300 0.011 0.000 1.131 109 R CA 1.495 57.601 56.100 0.010 0.000 0.960 109 R CB -0.224 30.071 30.300 -0.008 0.000 0.856 109 R HN 0.210 nan 8.270 nan 0.000 0.436 110 A N 0.317 123.154 122.820 0.028 0.000 1.883 110 A HA -0.095 4.226 4.320 0.001 0.000 0.217 110 A C 2.376 179.975 177.584 0.024 0.000 1.186 110 A CA 1.780 53.829 52.037 0.019 0.000 0.624 110 A CB -1.383 17.623 19.000 0.009 0.000 0.822 110 A HN 0.591 nan 8.150 nan 0.000 0.444 111 G N -0.554 108.260 108.800 0.023 0.000 2.440 111 G HA2 -0.034 3.927 3.960 0.001 0.000 0.218 111 G HA3 -0.034 3.927 3.960 0.001 0.000 0.218 111 G C 1.680 176.595 174.900 0.026 0.000 1.154 111 G CA 1.479 46.595 45.100 0.026 0.000 0.767 111 G HN 0.878 nan 8.290 nan 0.000 0.552 112 A N 0.716 123.547 122.820 0.019 0.000 2.067 112 A HA 0.017 4.337 4.320 0.001 0.000 0.219 112 A C 2.059 179.655 177.584 0.021 0.000 1.158 112 A CA 1.411 53.458 52.037 0.016 0.000 0.661 112 A CB -0.224 18.779 19.000 0.005 0.000 0.801 112 A HN 0.327 nan 8.150 nan 0.000 0.452 113 N N -0.614 118.102 118.700 0.027 0.000 2.461 113 N HA 0.135 4.876 4.740 0.001 0.000 0.188 113 N C 1.060 176.603 175.510 0.056 0.000 1.134 113 N CA 1.025 54.100 53.050 0.041 0.000 0.878 113 N CB 0.299 38.817 38.487 0.053 0.000 0.972 113 N HN 0.623 nan 8.380 nan 0.000 0.456 114 G N -0.368 108.465 108.800 0.055 0.000 2.132 114 G HA2 -0.236 3.725 3.960 0.001 0.000 0.228 114 G HA3 -0.236 3.725 3.960 0.001 0.000 0.228 114 G C -0.326 174.625 174.900 0.086 0.000 1.000 114 G CA -0.007 45.137 45.100 0.073 0.000 0.693 114 G HN 0.160 nan 8.290 nan 0.000 0.515 115 V N 0.534 120.486 119.914 0.064 0.000 2.288 115 V HA 0.443 4.563 4.120 0.001 0.000 0.266 115 V C 0.361 176.481 176.094 0.044 0.000 1.048 115 V CA 0.165 62.500 62.300 0.059 0.000 0.842 115 V CB 1.254 33.101 31.823 0.041 0.000 1.064 115 V HN 0.288 nan 8.190 nan 0.000 0.472 116 D N 1.730 122.159 120.400 0.048 0.000 2.501 116 D HA 0.074 4.715 4.640 0.001 0.000 0.224 116 D C 0.814 177.131 176.300 0.028 0.000 1.202 116 D CA 0.050 54.071 54.000 0.035 0.000 0.829 116 D CB 0.532 41.353 40.800 0.035 0.000 1.023 116 D HN 0.705 nan 8.370 nan 0.000 0.499 117 D N -0.015 120.401 120.400 0.027 0.000 2.424 117 D HA 0.007 4.648 4.640 0.001 0.000 0.220 117 D C 0.328 176.633 176.300 0.008 0.000 1.150 117 D CA -0.227 53.784 54.000 0.018 0.000 0.831 117 D CB -0.121 40.690 40.800 0.018 0.000 0.981 117 D HN 0.162 nan 8.370 nan 0.000 0.500 118 L N 0.299 121.526 121.223 0.006 0.000 2.461 118 L HA 0.239 4.579 4.340 0.001 0.000 0.272 118 L C 0.272 177.148 176.870 0.009 0.000 1.197 118 L CA 0.115 54.951 54.840 -0.007 0.000 0.836 118 L CB 0.490 42.536 42.059 -0.022 0.000 1.105 118 L HN -0.057 nan 8.230 nan 0.000 0.477 119 Q N 0.955 120.759 119.800 0.007 0.000 2.310 119 Q HA 0.319 4.660 4.340 0.001 0.000 0.270 119 Q C -1.087 174.956 176.000 0.072 0.000 1.025 119 Q CA -0.434 55.391 55.803 0.037 0.000 0.772 119 Q CB 2.280 31.031 28.738 0.022 0.000 1.253 119 Q HN 0.482 nan 8.270 nan 0.000 0.450 120 H N 4.046 123.107 119.070 -0.014 0.000 2.594 120 H HA 0.558 5.115 4.556 0.001 0.000 0.304 120 H C -0.597 174.725 175.328 -0.011 0.000 1.068 120 H CA -0.742 55.297 56.048 -0.014 0.000 1.308 120 H CB 0.579 30.335 29.762 -0.010 0.000 1.409 120 H HN 0.655 nan 8.280 nan 0.000 0.460 121 I N 1.572 122.303 120.570 0.268 0.000 3.042 121 I HA 0.421 4.592 4.170 0.001 0.000 0.310 121 I C -0.859 175.332 176.117 0.125 0.000 1.117 121 I CA -1.312 60.061 61.300 0.122 0.000 1.003 121 I CB 2.339 40.376 38.000 0.062 0.000 1.228 121 I HN 0.505 nan 8.210 nan 0.000 0.443 122 D N 2.594 123.028 120.400 0.058 0.000 2.451 122 D HA 0.301 4.942 4.640 0.001 0.000 0.259 122 D C 1.194 177.520 176.300 0.044 0.000 1.201 122 D CA -0.150 53.880 54.000 0.050 0.000 1.028 122 D CB 0.932 41.745 40.800 0.022 0.000 1.095 122 D HN 0.754 nan 8.370 nan 0.000 0.539 123 G N -0.991 107.834 108.800 0.041 0.000 2.422 123 G HA2 -0.060 3.901 3.960 0.001 0.000 0.218 123 G HA3 -0.060 3.901 3.960 0.001 0.000 0.218 123 G C 1.427 176.341 174.900 0.022 0.000 1.140 123 G CA 0.960 46.082 45.100 0.037 0.000 0.775 123 G HN 0.635 nan 8.290 nan 0.000 0.545 124 A N 1.208 124.039 122.820 0.018 0.000 1.898 124 A HA 0.336 4.657 4.320 0.001 0.000 0.216 124 A C 2.798 180.390 177.584 0.013 0.000 1.181 124 A CA 2.031 54.074 52.037 0.010 0.000 0.620 124 A CB -0.727 18.279 19.000 0.010 0.000 0.819 124 A HN 0.691 nan 8.150 nan 0.000 0.442 125 A N -0.062 122.768 122.820 0.017 0.000 1.902 125 A HA 0.152 4.473 4.320 0.001 0.000 0.217 125 A C 2.477 180.074 177.584 0.021 0.000 1.181 125 A CA 2.058 54.106 52.037 0.018 0.000 0.623 125 A CB -0.948 18.063 19.000 0.019 0.000 0.818 125 A HN 1.033 nan 8.150 nan 0.000 0.443 126 A N -0.525 122.309 122.820 0.024 0.000 1.930 126 A HA -0.142 4.179 4.320 0.001 0.000 0.217 126 A C 2.245 179.851 177.584 0.037 0.000 1.175 126 A CA 1.594 53.645 52.037 0.024 0.000 0.627 126 A CB -0.463 18.549 19.000 0.020 0.000 0.815 126 A HN 0.530 nan 8.150 nan 0.000 0.443 127 R N -0.438 120.080 120.500 0.030 0.000 2.148 127 R HA -0.065 4.276 4.340 0.001 0.000 0.227 127 R C 2.280 178.601 176.300 0.035 0.000 1.103 127 R CA 1.043 57.162 56.100 0.031 0.000 0.983 127 R CB -0.194 30.098 30.300 -0.012 0.000 0.874 127 R HN 0.518 nan 8.270 nan 0.000 0.451 128 R N 0.137 120.652 120.500 0.026 0.000 2.081 128 R HA -0.106 4.235 4.340 0.001 0.000 0.235 128 R C 2.318 178.638 176.300 0.032 0.000 1.131 128 R CA 1.317 57.432 56.100 0.025 0.000 0.960 128 R CB -0.291 30.020 30.300 0.018 0.000 0.856 128 R HN 0.273 nan 8.270 nan 0.000 0.436 129 L N 0.330 121.574 121.223 0.035 0.000 2.109 129 L HA -0.071 4.270 4.340 0.001 0.000 0.207 129 L C 0.372 177.282 176.870 0.066 0.000 1.086 129 L CA 1.061 55.924 54.840 0.038 0.000 0.760 129 L CB 0.010 42.085 42.059 0.027 0.000 0.910 129 L HN 0.088 nan 8.230 nan 0.000 0.437 130 E N -1.180 119.079 120.200 0.098 0.000 2.580 130 E HA 0.200 4.551 4.350 0.001 0.000 0.248 130 E C -1.977 174.734 176.600 0.183 0.000 1.018 130 E CA -1.615 54.896 56.400 0.186 0.000 0.775 130 E CB 1.498 31.376 29.700 0.297 0.000 1.378 130 E HN -0.084 nan 8.360 nan 0.000 0.401 131 P HA -0.163 nan 4.420 nan 0.000 0.218 131 P C 1.012 178.379 177.300 0.112 0.000 1.146 131 P CA 1.240 64.386 63.100 0.077 0.000 0.813 131 P CB 0.390 32.116 31.700 0.043 0.000 0.778 132 A N -1.816 121.074 122.820 0.118 0.000 2.218 132 A HA 0.068 4.389 4.320 0.001 0.000 0.209 132 A C 0.858 178.781 177.584 0.565 0.000 1.168 132 A CA 0.020 52.171 52.037 0.189 0.000 0.804 132 A CB -0.871 17.950 19.000 -0.299 0.000 0.834 132 A HN 0.146 nan 8.150 nan 0.000 0.482 133 L N 0.846 122.423 121.223 0.590 0.000 2.305 133 L HA 0.434 4.775 4.340 0.001 0.000 0.281 133 L C -0.995 176.066 176.870 0.320 0.000 1.085 133 L CA -0.192 55.011 54.840 0.606 0.000 0.813 133 L CB 0.322 42.599 42.059 0.364 0.000 1.157 133 L HN 0.313 nan 8.230 nan 0.000 0.436 134 H N 4.510 123.772 119.070 0.321 0.000 2.638 134 H HA 0.556 5.113 4.556 0.001 0.000 0.303 134 H C -0.249 175.189 175.328 0.184 0.000 1.034 134 H CA -0.333 55.845 56.048 0.216 0.000 1.225 134 H CB 0.803 30.681 29.762 0.194 0.000 1.394 134 H HN 0.905 nan 8.280 nan 0.000 0.477 135 C N 0.559 119.972 119.300 0.188 0.000 3.291 135 C HA 0.515 4.976 4.460 0.001 0.000 0.316 135 C C 1.344 176.392 174.990 0.097 0.000 1.391 135 C CA -0.550 58.552 59.018 0.141 0.000 1.394 135 C CB 1.690 29.486 27.740 0.094 0.000 1.744 135 C HN 0.677 nan 8.230 nan 0.000 0.461 136 T N 0.790 115.395 114.554 0.085 0.000 2.976 136 T HA 0.518 4.869 4.350 0.001 0.000 0.257 136 T C 0.668 175.408 174.700 0.066 0.000 1.051 136 T CA 1.503 63.646 62.100 0.072 0.000 1.141 136 T CB -0.018 68.892 68.868 0.071 0.000 0.881 136 T HN 1.568 nan 8.240 nan 0.000 0.461 137 A N -0.141 122.717 122.820 0.063 0.000 2.566 137 A HA 0.846 5.167 4.320 0.001 0.000 0.290 137 A C -1.800 175.805 177.584 0.034 0.000 1.071 137 A CA -0.365 51.718 52.037 0.077 0.000 0.658 137 A CB 0.734 19.816 19.000 0.135 0.000 1.285 137 A HN 0.484 nan 8.150 nan 0.000 0.427 138 A N -0.268 122.570 122.820 0.030 0.000 2.606 138 A HA 0.765 5.086 4.320 0.001 0.000 0.293 138 A C -1.711 175.821 177.584 -0.087 0.000 1.082 138 A CA -0.443 51.566 52.037 -0.047 0.000 0.685 138 A CB 0.921 19.895 19.000 -0.045 0.000 1.284 138 A HN 1.099 nan 8.150 nan 0.000 0.408 139 L N 1.423 122.558 121.223 -0.146 0.000 2.296 139 L HA 0.501 4.842 4.340 0.001 0.000 0.286 139 L C -0.620 176.190 176.870 -0.100 0.000 1.023 139 L CA -0.983 53.772 54.840 -0.143 0.000 0.812 139 L CB 1.712 43.656 42.059 -0.190 0.000 1.223 139 L HN 0.481 nan 8.230 nan 0.000 0.421 140 V N 2.038 121.915 119.914 -0.061 0.000 2.498 140 V HA 0.196 4.317 4.120 0.001 0.000 0.279 140 V C 0.468 176.527 176.094 -0.058 0.000 1.048 140 V CA -0.229 62.037 62.300 -0.056 0.000 0.967 140 V CB 1.413 33.218 31.823 -0.029 0.000 0.988 140 V HN 0.788 nan 8.190 nan 0.000 0.473 141 S N 6.213 121.871 115.700 -0.071 0.000 2.532 141 S HA 0.446 4.917 4.470 0.001 0.000 0.256 141 S C -1.644 172.931 174.600 -0.042 0.000 1.298 141 S CA -1.363 56.800 58.200 -0.062 0.000 1.166 141 S CB 1.244 64.386 63.200 -0.097 0.000 1.022 141 S HN 0.602 nan 8.310 nan 0.000 0.480 142 P HA -0.012 nan 4.420 nan 0.000 0.229 142 P C 1.277 178.571 177.300 -0.010 0.000 1.160 142 P CA 0.607 63.696 63.100 -0.019 0.000 0.777 142 P CB -0.013 31.676 31.700 -0.018 0.000 0.814 143 S N -2.557 113.149 115.700 0.009 0.000 2.558 143 S HA 0.042 4.513 4.470 0.001 0.000 0.217 143 S C 0.889 175.573 174.600 0.140 0.000 0.975 143 S CA 0.024 58.251 58.200 0.045 0.000 0.912 143 S CB -1.410 61.834 63.200 0.073 0.000 0.776 143 S HN -0.009 nan 8.310 nan 0.000 0.526 144 T N 2.184 116.777 114.554 0.066 0.000 2.916 144 T HA 0.573 4.924 4.350 0.001 0.000 0.303 144 T C 0.478 175.234 174.700 0.093 0.000 1.025 144 T CA 0.254 62.380 62.100 0.042 0.000 1.142 144 T CB 1.063 69.885 68.868 -0.075 0.000 0.947 144 T HN 0.564 nan 8.240 nan 0.000 0.544 145 G N 1.289 110.151 108.800 0.104 0.000 2.921 145 G HA2 0.792 4.752 3.960 0.001 0.000 0.291 145 G HA3 0.792 4.752 3.960 0.001 0.000 0.291 145 G C -1.186 173.731 174.900 0.027 0.000 1.370 145 G CA -1.016 44.166 45.100 0.137 0.000 0.847 145 G HN 0.905 nan 8.290 nan 0.000 0.532 146 I N -2.620 117.982 120.570 0.053 0.000 2.828 146 I HA 0.881 5.051 4.170 0.001 0.000 0.302 146 I C -1.324 174.821 176.117 0.046 0.000 1.101 146 I CA -1.304 60.007 61.300 0.018 0.000 1.031 146 I CB 2.149 40.157 38.000 0.015 0.000 1.231 146 I HN 0.576 nan 8.210 nan 0.000 0.427 147 V N 2.360 122.282 119.914 0.013 0.000 2.971 147 V HA 0.394 4.515 4.120 0.001 0.000 0.309 147 V C -1.475 174.618 176.094 -0.002 0.000 1.130 147 V CA -0.361 61.954 62.300 0.025 0.000 0.964 147 V CB 2.232 34.039 31.823 -0.028 0.000 1.029 147 V HN 0.932 nan 8.190 nan 0.000 0.427 148 D N 3.302 123.705 120.400 0.006 0.000 2.374 148 D HA 0.190 4.831 4.640 0.001 0.000 0.240 148 D C 1.212 177.491 176.300 -0.036 0.000 1.229 148 D CA 0.737 54.732 54.000 -0.010 0.000 0.895 148 D CB 1.620 42.424 40.800 0.006 0.000 1.046 148 D HN 0.716 nan 8.370 nan 0.000 0.498 149 S N 3.255 118.932 115.700 -0.039 0.000 2.406 149 S HA -0.211 4.260 4.470 0.001 0.000 0.228 149 S C 1.841 176.402 174.600 -0.063 0.000 1.020 149 S CA 0.836 58.995 58.200 -0.068 0.000 0.965 149 S CB -0.385 62.789 63.200 -0.043 0.000 0.798 149 S HN 0.658 nan 8.310 nan 0.000 0.488 150 H N 2.421 121.426 119.070 -0.107 0.000 2.321 150 H HA 0.162 4.719 4.556 0.002 0.000 0.300 150 H C 2.224 177.495 175.328 -0.096 0.000 1.087 150 H CA 1.780 57.769 56.048 -0.099 0.000 1.319 150 H CB -0.838 28.867 29.762 -0.094 0.000 1.379 150 H HN 0.462 nan 8.280 nan 0.000 0.501 151 A N 0.382 123.123 122.820 -0.133 0.000 1.902 151 A HA -0.121 4.199 4.320 0.001 0.000 0.217 151 A C 2.425 179.892 177.584 -0.196 0.000 1.181 151 A CA 1.584 53.523 52.037 -0.163 0.000 0.623 151 A CB -0.961 18.006 19.000 -0.056 0.000 0.818 151 A HN 0.474 nan 8.150 nan 0.000 0.443 152 L N -0.642 120.447 121.223 -0.222 0.000 2.017 152 L HA -0.145 4.196 4.340 0.001 0.000 0.208 152 L C 2.550 179.059 176.870 -0.601 0.000 1.073 152 L CA 2.143 56.750 54.840 -0.388 0.000 0.745 152 L CB -0.456 41.344 42.059 -0.432 0.000 0.894 152 L HN 0.446 nan 8.230 nan 0.000 0.432 153 M N -1.333 118.003 119.600 -0.440 0.000 2.080 153 M HA -0.275 4.205 4.480 0.001 0.000 0.260 153 M C 2.214 178.396 176.300 -0.196 0.000 1.068 153 M CA 1.937 57.050 55.300 -0.310 0.000 1.109 153 M CB -0.481 32.017 32.600 -0.169 0.000 1.342 153 M HN 0.290 nan 8.290 nan 0.000 0.405 154 L N -0.536 120.539 121.223 -0.248 0.000 2.083 154 L HA -0.185 4.156 4.340 0.001 0.000 0.209 154 L C 2.764 179.605 176.870 -0.049 0.000 1.083 154 L CA 1.094 55.838 54.840 -0.161 0.000 0.752 154 L CB -0.850 41.062 42.059 -0.245 0.000 0.899 154 L HN 0.319 nan 8.230 nan 0.000 0.433 155 A N -0.757 122.038 122.820 -0.042 0.000 1.898 155 A HA -0.206 4.115 4.320 0.001 0.000 0.216 155 A C 2.075 179.819 177.584 0.266 0.000 1.181 155 A CA 1.200 53.303 52.037 0.109 0.000 0.620 155 A CB -0.694 18.418 19.000 0.186 0.000 0.819 155 A HN 0.305 nan 8.150 nan 0.000 0.442 156 Y N 0.077 120.410 120.300 0.054 0.000 2.181 156 Y HA -0.233 4.318 4.550 0.002 0.000 0.288 156 Y C 2.635 178.539 175.900 0.006 0.000 1.146 156 Y CA 1.058 59.156 58.100 -0.004 0.000 1.164 156 Y CB -1.216 37.189 38.460 -0.091 0.000 0.982 156 Y HN 0.577 nan 8.280 nan 0.000 0.515 157 Q N -0.158 119.742 119.800 0.167 0.000 2.030 157 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 157 Q C 2.556 178.604 176.000 0.079 0.000 0.986 157 Q CA 1.875 57.736 55.803 0.096 0.000 0.843 157 Q CB -0.601 28.183 28.738 0.076 0.000 0.904 157 Q HN 0.482 nan 8.270 nan 0.000 0.420 158 G N 0.743 109.590 108.800 0.078 0.000 2.476 158 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 158 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 158 G C 0.940 175.881 174.900 0.068 0.000 1.164 158 G CA 1.231 46.368 45.100 0.063 0.000 0.768 158 G HN 0.424 nan 8.290 nan 0.000 0.560 159 D N 1.020 121.483 120.400 0.105 0.000 2.104 159 D HA -0.058 4.583 4.640 0.001 0.000 0.194 159 D C 2.838 179.170 176.300 0.052 0.000 0.994 159 D CA 1.429 55.484 54.000 0.092 0.000 0.830 159 D CB -0.675 40.211 40.800 0.144 0.000 0.959 159 D HN 0.323 nan 8.370 nan 0.000 0.452 160 A N 0.964 123.812 122.820 0.046 0.000 1.902 160 A HA -0.218 4.103 4.320 0.001 0.000 0.217 160 A C 2.087 179.679 177.584 0.013 0.000 1.181 160 A CA 1.637 53.684 52.037 0.017 0.000 0.623 160 A CB -0.611 18.393 19.000 0.006 0.000 0.818 160 A HN 0.218 nan 8.150 nan 0.000 0.443 161 E N 0.124 120.336 120.200 0.020 0.000 2.110 161 E HA -0.167 4.184 4.350 0.001 0.000 0.193 161 E C 2.306 178.913 176.600 0.012 0.000 0.988 161 E CA 1.413 57.821 56.400 0.013 0.000 0.804 161 E CB -0.206 29.506 29.700 0.020 0.000 0.745 161 E HN 0.794 nan 8.360 nan 0.000 0.458 162 S N 0.891 116.602 115.700 0.018 0.000 2.419 162 S HA -0.147 4.324 4.470 0.001 0.000 0.233 162 S C 1.133 175.737 174.600 0.007 0.000 1.016 162 S CA 1.157 59.365 58.200 0.013 0.000 0.974 162 S CB 0.034 63.245 63.200 0.018 0.000 0.786 162 S HN 0.068 nan 8.310 nan 0.000 0.492 163 D N 0.863 121.266 120.400 0.007 0.000 2.491 163 D HA 0.358 4.999 4.640 0.001 0.000 0.228 163 D C 1.253 177.552 176.300 -0.002 0.000 1.183 163 D CA 0.570 54.570 54.000 0.000 0.000 0.827 163 D CB 0.144 40.945 40.800 0.000 0.000 0.989 163 D HN 0.582 nan 8.370 nan 0.000 0.494 164 G N 0.605 109.404 108.800 -0.002 0.000 2.176 164 G HA2 -0.243 3.717 3.960 0.001 0.000 0.253 164 G HA3 -0.243 3.717 3.960 0.001 0.000 0.253 164 G C 0.654 175.549 174.900 -0.009 0.000 0.979 164 G CA 0.058 45.155 45.100 -0.005 0.000 0.641 164 G HN 0.597 nan 8.290 nan 0.000 0.530 165 A N -0.226 122.588 122.820 -0.009 0.000 2.445 165 A HA 0.621 4.942 4.320 0.001 0.000 0.242 165 A C 0.463 178.029 177.584 -0.031 0.000 1.075 165 A CA 0.606 52.631 52.037 -0.021 0.000 0.777 165 A CB 0.306 19.293 19.000 -0.021 0.000 1.013 165 A HN 0.547 nan 8.150 nan 0.000 0.493 166 Q N 0.456 120.224 119.800 -0.053 0.000 2.353 166 Q HA 0.577 4.917 4.340 0.001 0.000 0.268 166 Q C -1.693 174.234 176.000 -0.123 0.000 1.045 166 Q CA -0.637 55.123 55.803 -0.070 0.000 0.811 166 Q CB 2.101 30.797 28.738 -0.070 0.000 1.305 166 Q HN 0.609 nan 8.270 nan 0.000 0.447 167 L N 2.211 123.345 121.223 -0.149 0.000 2.322 167 L HA 0.511 4.852 4.340 0.001 0.000 0.281 167 L C -0.648 175.994 176.870 -0.379 0.000 1.014 167 L CA -0.781 53.876 54.840 -0.306 0.000 0.815 167 L CB 1.893 43.754 42.059 -0.330 0.000 1.247 167 L HN 0.399 nan 8.230 nan 0.000 0.421 168 V N -0.246 119.372 119.914 -0.494 0.000 2.407 168 V HA 0.613 4.734 4.120 0.001 0.000 0.291 168 V C -0.294 175.455 176.094 -0.576 0.000 1.018 168 V CA -0.610 61.430 62.300 -0.433 0.000 0.842 168 V CB 0.800 32.416 31.823 -0.344 0.000 0.996 168 V HN 0.422 nan 8.190 nan 0.000 0.426 169 F N 3.524 123.274 119.950 -0.334 0.000 2.375 169 F HA 0.561 5.090 4.527 0.002 0.000 0.317 169 F C 1.329 176.732 175.800 -0.662 0.000 1.124 169 F CA 0.415 58.216 58.000 -0.332 0.000 1.050 169 F CB 0.372 39.273 39.000 -0.165 0.000 1.314 169 F HN 1.073 nan 8.300 nan 0.000 0.511 170 H N -2.196 117.004 119.070 0.217 0.000 2.557 170 H HA -0.177 4.380 4.556 0.001 0.000 0.319 170 H C -0.925 174.444 175.328 0.068 0.000 1.102 170 H CA 0.526 56.643 56.048 0.114 0.000 1.126 170 H CB -2.956 26.859 29.762 0.089 0.000 1.498 170 H HN 0.401 nan 8.280 nan 0.000 0.411 171 T N 2.337 116.902 114.554 0.018 0.000 3.226 171 T HA 0.291 4.641 4.350 0.001 0.000 0.378 171 T C -2.716 172.074 174.700 0.150 0.000 1.380 171 T CA -0.930 61.178 62.100 0.013 0.000 1.396 171 T CB 1.711 70.455 68.868 -0.208 0.000 1.044 171 T HN 0.331 nan 8.240 nan 0.000 0.586 172 P HA 0.305 nan 4.420 nan 0.000 0.287 172 P C -0.334 177.095 177.300 0.215 0.000 1.281 172 P CA -0.799 62.400 63.100 0.166 0.000 0.781 172 P CB 1.034 32.787 31.700 0.087 0.000 0.903 173 L N 5.135 126.423 121.223 0.108 0.000 2.410 173 L HA 0.071 4.412 4.340 0.001 0.000 0.273 173 L C 0.875 177.640 176.870 -0.175 0.000 1.144 173 L CA 0.513 55.205 54.840 -0.246 0.000 0.863 173 L CB -0.254 41.629 42.059 -0.294 0.000 1.140 173 L HN 0.283 nan 8.230 nan 0.000 0.463 174 I N 3.951 124.394 120.570 -0.212 0.000 3.194 174 I HA 0.384 4.554 4.170 0.001 0.000 0.271 174 I C 0.782 176.827 176.117 -0.119 0.000 1.150 174 I CA 0.736 61.966 61.300 -0.118 0.000 1.440 174 I CB -0.972 36.986 38.000 -0.070 0.000 1.276 174 I HN 0.679 nan 8.210 nan 0.000 0.457 175 A N -0.267 122.460 122.820 -0.155 0.000 2.587 175 A HA 0.807 5.128 4.320 0.001 0.000 0.293 175 A C -0.439 177.061 177.584 -0.139 0.000 1.087 175 A CA 0.086 52.055 52.037 -0.113 0.000 0.692 175 A CB 1.697 20.654 19.000 -0.071 0.000 1.291 175 A HN 0.324 nan 8.150 nan 0.000 0.407 176 G N -0.004 108.745 108.800 -0.086 0.000 2.687 176 G HA2 0.771 4.732 3.960 0.001 0.000 0.291 176 G HA3 0.771 4.732 3.960 0.001 0.000 0.291 176 G C -1.466 173.435 174.900 0.001 0.000 1.420 176 G CA -0.723 44.344 45.100 -0.055 0.000 0.796 176 G HN 1.195 nan 8.290 nan 0.000 0.485 177 R N -0.618 119.910 120.500 0.047 0.000 2.604 177 R HA 0.543 4.884 4.340 0.001 0.000 0.270 177 R C -1.469 174.874 176.300 0.071 0.000 1.052 177 R CA -0.738 55.389 56.100 0.046 0.000 0.902 177 R CB 1.522 31.827 30.300 0.008 0.000 1.233 177 R HN 0.379 nan 8.270 nan 0.000 0.455 178 V N 3.227 123.158 119.914 0.029 0.000 2.521 178 V HA 0.163 4.284 4.120 0.001 0.000 0.286 178 V C 0.823 176.826 176.094 -0.152 0.000 1.034 178 V CA -0.125 62.093 62.300 -0.137 0.000 1.045 178 V CB 0.286 32.039 31.823 -0.117 0.000 0.974 178 V HN 0.544 nan 8.190 nan 0.000 0.480 179 R N 5.679 126.043 120.500 -0.226 0.000 2.390 179 R HA 0.213 4.554 4.340 0.001 0.000 0.291 179 R C -1.558 174.663 176.300 -0.132 0.000 1.070 179 R CA -1.498 54.517 56.100 -0.143 0.000 1.014 179 R CB 0.531 30.753 30.300 -0.131 0.000 1.007 179 R HN 0.453 nan 8.270 nan 0.000 0.466 180 P HA -0.254 nan 4.420 nan 0.000 0.216 180 P C 0.792 178.050 177.300 -0.070 0.000 1.154 180 P CA 1.353 64.413 63.100 -0.065 0.000 0.865 180 P CB 0.163 31.837 31.700 -0.044 0.000 0.789 181 E N -0.112 120.045 120.200 -0.071 0.000 2.502 181 E HA 0.140 4.491 4.350 0.001 0.000 0.194 181 E C 0.762 177.310 176.600 -0.086 0.000 1.062 181 E CA 0.689 57.051 56.400 -0.063 0.000 0.867 181 E CB -0.625 29.047 29.700 -0.047 0.000 0.888 181 E HN 0.154 nan 8.360 nan 0.000 0.510 182 G N -0.317 108.401 108.800 -0.136 0.000 2.629 182 G HA2 0.273 4.234 3.960 0.001 0.000 0.686 182 G HA3 0.273 4.234 3.960 0.001 0.000 0.686 182 G C 0.307 175.049 174.900 -0.263 0.000 1.232 182 G CA -0.245 44.741 45.100 -0.191 0.000 0.803 182 G HN 0.974 nan 8.290 nan 0.000 0.638 183 G N -0.988 107.554 108.800 -0.429 0.000 2.681 183 G HA2 0.383 4.344 3.960 0.001 0.000 0.220 183 G HA3 0.383 4.344 3.960 0.001 0.000 0.220 183 G C -0.409 173.997 174.900 -0.825 0.000 1.353 183 G CA 0.323 45.157 45.100 -0.443 0.000 0.872 183 G HN 1.904 nan 8.290 nan 0.000 0.557 184 F N -0.080 119.864 119.950 -0.009 0.000 2.601 184 F HA 0.671 5.199 4.527 0.002 0.000 0.309 184 F C 0.111 175.905 175.800 -0.010 0.000 1.089 184 F CA -0.599 57.391 58.000 -0.017 0.000 0.940 184 F CB 2.499 41.484 39.000 -0.025 0.000 1.273 184 F HN 0.698 nan 8.300 nan 0.000 0.450 185 E N 3.080 123.365 120.200 0.142 0.000 2.187 185 E HA 0.702 5.053 4.350 0.001 0.000 0.268 185 E C -1.817 174.812 176.600 0.048 0.000 0.896 185 E CA -0.553 55.897 56.400 0.083 0.000 0.766 185 E CB 1.415 31.138 29.700 0.039 0.000 1.142 185 E HN 0.632 nan 8.360 nan 0.000 0.408 186 L N 3.715 124.949 121.223 0.018 0.000 2.385 186 L HA 0.441 4.782 4.340 0.001 0.000 0.273 186 L C -1.088 175.669 176.870 -0.189 0.000 0.990 186 L CA -1.084 53.669 54.840 -0.147 0.000 0.821 186 L CB 2.010 43.933 42.059 -0.227 0.000 1.279 186 L HN 0.468 nan 8.230 nan 0.000 0.412 187 D N 3.225 123.461 120.400 -0.274 0.000 2.329 187 D HA 0.426 5.067 4.640 0.001 0.000 0.232 187 D C -0.662 175.457 176.300 -0.300 0.000 1.088 187 D CA 0.041 53.943 54.000 -0.163 0.000 0.835 187 D CB 1.411 42.162 40.800 -0.083 0.000 1.078 187 D HN 0.051 nan 8.370 nan 0.000 0.495 188 F N 0.618 120.567 119.950 -0.001 0.000 2.397 188 F HA 0.535 5.063 4.527 0.001 0.000 0.331 188 F C 1.433 177.236 175.800 0.005 0.000 1.090 188 F CA -0.403 57.595 58.000 -0.004 0.000 1.065 188 F CB 1.668 40.662 39.000 -0.009 0.000 1.184 188 F HN 0.273 nan 8.300 nan 0.000 0.499 189 G N 0.166 109.076 108.800 0.184 0.000 3.134 189 G HA2 0.589 4.550 3.960 0.001 0.000 0.158 189 G HA3 0.589 4.550 3.960 0.001 0.000 0.158 189 G C 0.273 175.244 174.900 0.120 0.000 1.334 189 G CA -0.277 44.890 45.100 0.111 0.000 1.001 189 G HN 1.157 nan 8.290 nan 0.000 0.600 190 G N -1.143 107.711 108.800 0.091 0.000 2.598 190 G HA2 0.222 4.183 3.960 0.001 0.000 0.244 190 G HA3 0.222 4.183 3.960 0.001 0.000 0.244 190 G C 1.278 176.222 174.900 0.073 0.000 1.302 190 G CA 1.166 46.321 45.100 0.091 0.000 0.903 190 G HN 1.738 nan 8.290 nan 0.000 0.575 191 A N -0.585 122.276 122.820 0.070 0.000 2.066 191 A HA 0.347 4.668 4.320 0.001 0.000 0.218 191 A C 1.258 178.872 177.584 0.049 0.000 1.157 191 A CA 2.190 54.251 52.037 0.040 0.000 0.670 191 A CB -0.160 18.842 19.000 0.003 0.000 0.804 191 A HN 0.722 nan 8.150 nan 0.000 0.453 192 E N 0.670 120.915 120.200 0.075 0.000 3.651 192 E HA 0.215 4.566 4.350 0.001 0.000 0.220 192 E C -2.777 173.867 176.600 0.074 0.000 1.222 192 E CA -1.975 54.465 56.400 0.067 0.000 1.114 192 E CB 0.887 30.630 29.700 0.071 0.000 1.278 192 E HN 0.335 nan 8.360 nan 0.000 0.412 193 P HA 0.024 nan 4.420 nan 0.000 0.269 193 P C -0.293 177.062 177.300 0.091 0.000 1.209 193 P CA 0.222 63.378 63.100 0.094 0.000 0.776 193 P CB 0.592 32.335 31.700 0.071 0.000 0.876 194 M N -0.958 118.722 119.600 0.134 0.000 2.732 194 M HA 0.544 5.025 4.480 0.001 0.000 0.272 194 M C -1.597 174.820 176.300 0.195 0.000 1.203 194 M CA -0.611 54.763 55.300 0.122 0.000 0.841 194 M CB 2.004 34.650 32.600 0.076 0.000 1.685 194 M HN -0.014 nan 8.290 nan 0.000 0.492 195 T N 2.446 117.090 114.554 0.150 0.000 2.829 195 T HA 0.816 5.167 4.350 0.001 0.000 0.280 195 T C -0.834 173.968 174.700 0.170 0.000 0.999 195 T CA -0.608 61.592 62.100 0.167 0.000 0.983 195 T CB 1.335 70.256 68.868 0.088 0.000 0.968 195 T HN 0.558 nan 8.240 nan 0.000 0.446 196 L N 2.065 123.429 121.223 0.236 0.000 2.350 196 L HA 0.778 5.119 4.340 0.001 0.000 0.260 196 L C -0.032 176.937 176.870 0.165 0.000 1.015 196 L CA -1.050 53.900 54.840 0.183 0.000 0.821 196 L CB 2.426 44.604 42.059 0.198 0.000 1.370 196 L HN 0.737 nan 8.230 nan 0.000 0.416 197 S N -0.141 115.631 115.700 0.120 0.000 2.599 197 S HA 0.899 5.370 4.470 0.001 0.000 0.294 197 S C -0.641 174.032 174.600 0.121 0.000 1.094 197 S CA -0.700 57.570 58.200 0.118 0.000 0.931 197 S CB 2.043 65.291 63.200 0.079 0.000 1.093 197 S HN 0.918 nan 8.310 nan 0.000 0.488 198 C N 0.430 119.827 119.300 0.160 0.000 3.311 198 C HA 0.703 5.164 4.460 0.001 0.000 0.325 198 C C 1.001 176.123 174.990 0.220 0.000 1.352 198 C CA -0.830 58.285 59.018 0.161 0.000 1.308 198 C CB 1.123 28.947 27.740 0.138 0.000 1.619 198 C HN 1.197 nan 8.230 nan 0.000 0.469 199 R N 0.475 121.073 120.500 0.163 0.000 2.090 199 R HA 0.373 4.714 4.340 0.001 0.000 0.219 199 R C -0.148 176.313 176.300 0.269 0.000 1.100 199 R CA 1.133 57.327 56.100 0.156 0.000 0.991 199 R CB 0.187 30.536 30.300 0.082 0.000 0.893 199 R HN 0.711 nan 8.270 nan 0.000 0.443 200 V N 1.952 121.977 119.914 0.184 0.000 2.604 200 V HA 0.371 4.492 4.120 0.001 0.000 0.305 200 V C -1.175 174.876 176.094 -0.072 0.000 1.043 200 V CA -0.915 61.452 62.300 0.112 0.000 0.888 200 V CB 1.803 33.611 31.823 -0.025 0.000 0.995 200 V HN 0.116 nan 8.190 nan 0.000 0.429 201 L N 6.247 127.276 121.223 -0.324 0.000 2.381 201 L HA 0.663 5.004 4.340 0.001 0.000 0.274 201 L C -0.991 175.678 176.870 -0.335 0.000 0.988 201 L CA -0.134 54.393 54.840 -0.521 0.000 0.824 201 L CB 1.585 42.917 42.059 -1.211 0.000 1.263 201 L HN 0.416 nan 8.230 nan 0.000 0.410 202 I N 4.443 124.878 120.570 -0.224 0.000 2.355 202 I HA 0.329 4.500 4.170 0.001 0.000 0.288 202 I C -0.190 175.832 176.117 -0.158 0.000 0.999 202 I CA -0.548 60.650 61.300 -0.170 0.000 1.163 202 I CB 1.218 39.140 38.000 -0.130 0.000 1.316 202 I HN 0.620 nan 8.210 nan 0.000 0.454 203 N N 5.852 124.454 118.700 -0.162 0.000 2.558 203 N HA 0.414 5.155 4.740 0.001 0.000 0.233 203 N C -0.132 175.310 175.510 -0.112 0.000 1.038 203 N CA -0.245 52.730 53.050 -0.126 0.000 0.934 203 N CB 1.054 39.466 38.487 -0.124 0.000 1.175 203 N HN 0.646 nan 8.380 nan 0.000 0.512 204 A N 2.754 125.529 122.820 -0.075 0.000 2.793 204 A HA 0.541 4.862 4.320 0.001 0.000 0.301 204 A C 1.041 178.619 177.584 -0.011 0.000 1.172 204 A CA -0.235 51.765 52.037 -0.062 0.000 0.973 204 A CB -0.309 18.649 19.000 -0.069 0.000 1.164 204 A HN 0.637 nan 8.150 nan 0.000 0.542 205 A N -0.784 122.048 122.820 0.020 0.000 2.259 205 A HA 0.465 4.785 4.320 0.001 0.000 0.208 205 A C 1.705 179.356 177.584 0.112 0.000 1.201 205 A CA 1.151 53.234 52.037 0.077 0.000 0.824 205 A CB -0.904 18.156 19.000 0.099 0.000 0.838 205 A HN 2.012 nan 8.150 nan 0.000 0.485 206 G N 0.166 109.010 108.800 0.073 0.000 2.596 206 G HA2 -0.386 3.575 3.960 0.001 0.000 0.304 206 G HA3 -0.386 3.575 3.960 0.001 0.000 0.304 206 G C 1.020 175.954 174.900 0.057 0.000 1.189 206 G CA 0.402 45.542 45.100 0.068 0.000 0.986 206 G HN 0.598 nan 8.290 nan 0.000 0.548 207 L N 0.682 121.905 121.223 -0.001 0.000 2.197 207 L HA -0.112 4.229 4.340 0.001 0.000 0.215 207 L C 2.261 178.977 176.870 -0.257 0.000 1.095 207 L CA 1.855 56.604 54.840 -0.153 0.000 0.764 207 L CB -0.456 41.429 42.059 -0.291 0.000 0.897 207 L HN 0.566 nan 8.230 nan 0.000 0.436 208 H N -1.322 117.793 119.070 0.076 0.000 2.594 208 H HA 0.278 4.834 4.556 0.001 0.000 0.279 208 H C 1.992 177.363 175.328 0.073 0.000 1.042 208 H CA 0.588 56.673 56.048 0.061 0.000 1.177 208 H CB 0.469 30.263 29.762 0.054 0.000 1.524 208 H HN 0.249 nan 8.280 nan 0.000 0.537 209 A N 2.192 125.121 122.820 0.181 0.000 1.902 209 A HA -0.072 4.249 4.320 0.001 0.000 0.217 209 A C -0.226 177.528 177.584 0.284 0.000 1.181 209 A CA 1.082 53.250 52.037 0.219 0.000 0.623 209 A CB -1.069 18.067 19.000 0.226 0.000 0.818 209 A HN 0.256 nan 8.150 nan 0.000 0.443 210 P HA -0.049 nan 4.420 nan 0.000 0.216 210 P C 1.742 179.050 177.300 0.013 0.000 1.153 210 P CA 1.651 64.741 63.100 -0.016 0.000 0.844 210 P CB -0.344 31.239 31.700 -0.195 0.000 0.787 211 G N 0.003 108.827 108.800 0.040 0.000 2.422 211 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 211 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 211 G C 1.449 176.378 174.900 0.048 0.000 1.146 211 G CA 0.452 45.577 45.100 0.041 0.000 0.769 211 G HN 0.207 nan 8.290 nan 0.000 0.547 212 L N 1.359 122.628 121.223 0.076 0.000 2.056 212 L HA 0.222 4.563 4.340 0.001 0.000 0.207 212 L C 3.019 179.907 176.870 0.030 0.000 1.078 212 L CA 1.994 56.859 54.840 0.042 0.000 0.749 212 L CB -0.731 41.356 42.059 0.047 0.000 0.901 212 L HN 0.216 nan 8.230 nan 0.000 0.433 213 A N -0.318 122.547 122.820 0.075 0.000 1.940 213 A HA -0.266 4.054 4.320 0.001 0.000 0.219 213 A C 2.417 180.017 177.584 0.026 0.000 1.176 213 A CA 1.783 53.861 52.037 0.068 0.000 0.631 213 A CB -0.638 18.470 19.000 0.180 0.000 0.814 213 A HN 0.467 nan 8.150 nan 0.000 0.446 214 R N 0.156 120.665 120.500 0.016 0.000 2.237 214 R HA 0.012 4.353 4.340 0.001 0.000 0.219 214 R C 1.680 177.976 176.300 -0.006 0.000 1.080 214 R CA 1.259 57.358 56.100 -0.002 0.000 0.995 214 R CB -0.420 29.872 30.300 -0.013 0.000 0.875 214 R HN 0.534 nan 8.270 nan 0.000 0.462 215 R N -0.309 120.186 120.500 -0.009 0.000 2.334 215 R HA 0.181 4.522 4.340 0.001 0.000 0.220 215 R C -0.330 175.953 176.300 -0.028 0.000 0.917 215 R CA 0.000 56.088 56.100 -0.022 0.000 1.073 215 R CB 0.430 30.711 30.300 -0.031 0.000 1.056 215 R HN 0.080 nan 8.270 nan 0.000 0.506 216 I N 2.152 122.712 120.570 -0.017 0.000 2.359 216 I HA 0.156 4.326 4.170 0.001 0.000 0.284 216 I C 0.063 176.184 176.117 0.007 0.000 1.018 216 I CA -0.897 60.398 61.300 -0.007 0.000 1.173 216 I CB 1.057 39.054 38.000 -0.004 0.000 1.326 216 I HN 0.000 nan 8.210 nan 0.000 0.462 217 E N 4.336 124.540 120.200 0.006 0.000 2.415 217 E HA 0.329 4.680 4.350 0.001 0.000 0.263 217 E C 1.047 177.655 176.600 0.013 0.000 0.995 217 E CA 0.612 57.015 56.400 0.005 0.000 0.915 217 E CB 0.591 30.291 29.700 -0.000 0.000 0.951 217 E HN 0.915 nan 8.360 nan 0.000 0.449 218 G N 3.080 111.884 108.800 0.007 0.000 2.218 218 G HA2 -0.251 3.710 3.960 0.001 0.000 0.216 218 G HA3 -0.251 3.710 3.960 0.001 0.000 0.216 218 G C 0.242 175.146 174.900 0.006 0.000 0.994 218 G CA -0.493 44.609 45.100 0.005 0.000 0.637 218 G HN 0.498 nan 8.290 nan 0.000 0.505 219 I N 2.971 123.542 120.570 0.001 0.000 2.352 219 I HA 0.279 4.450 4.170 0.001 0.000 0.290 219 I C -1.913 174.207 176.117 0.006 0.000 1.036 219 I CA -1.960 59.326 61.300 -0.023 0.000 1.336 219 I CB 1.138 39.115 38.000 -0.038 0.000 1.407 219 I HN -0.117 nan 8.210 nan 0.000 0.497 220 P HA 0.093 nan 4.420 nan 0.000 0.263 220 P C 0.279 177.598 177.300 0.032 0.000 1.195 220 P CA -0.013 63.110 63.100 0.037 0.000 0.762 220 P CB 0.477 32.214 31.700 0.062 0.000 0.799 221 R N 2.295 122.805 120.500 0.017 0.000 2.148 221 R HA -0.124 4.217 4.340 0.001 0.000 0.227 221 R C 1.272 177.574 176.300 0.004 0.000 1.103 221 R CA 1.558 57.661 56.100 0.006 0.000 0.983 221 R CB -0.362 29.937 30.300 -0.002 0.000 0.874 221 R HN 0.597 nan 8.270 nan 0.000 0.451 222 D N -0.074 120.336 120.400 0.016 0.000 2.348 222 D HA -0.113 4.528 4.640 0.001 0.000 0.216 222 D C 1.500 177.816 176.300 0.027 0.000 0.970 222 D CA 1.066 55.075 54.000 0.016 0.000 0.889 222 D CB -0.114 40.698 40.800 0.020 0.000 0.912 222 D HN 0.147 nan 8.370 nan 0.000 0.524 223 S N -0.242 115.487 115.700 0.049 0.000 2.527 223 S HA 0.083 4.554 4.470 0.001 0.000 0.222 223 S C 0.860 175.495 174.600 0.059 0.000 0.985 223 S CA -0.506 57.746 58.200 0.087 0.000 0.921 223 S CB -0.539 62.754 63.200 0.155 0.000 0.772 223 S HN 0.247 nan 8.310 nan 0.000 0.529 224 I N 4.024 124.584 120.570 -0.018 0.000 2.315 224 I HA 0.374 4.545 4.170 0.001 0.000 0.291 224 I C -2.132 173.847 176.117 -0.229 0.000 1.006 224 I CA -2.534 58.668 61.300 -0.163 0.000 1.265 224 I CB 1.186 39.117 38.000 -0.115 0.000 1.387 224 I HN 0.107 nan 8.210 nan 0.000 0.475 225 P HA 0.275 nan 4.420 nan 0.000 0.274 225 P C -2.636 174.525 177.300 -0.231 0.000 1.246 225 P CA -1.337 61.620 63.100 -0.237 0.000 0.795 225 P CB -0.250 31.314 31.700 -0.227 0.000 1.006 226 P HA 0.184 nan 4.420 nan 0.000 0.274 226 P C -0.491 176.591 177.300 -0.362 0.000 1.231 226 P CA 0.008 62.924 63.100 -0.305 0.000 0.790 226 P CB 0.652 32.109 31.700 -0.404 0.000 0.951 227 E N 1.863 121.843 120.200 -0.368 0.000 2.035 227 E HA 0.237 4.588 4.350 0.001 0.000 0.271 227 E C -1.014 175.446 176.600 -0.233 0.000 0.953 227 E CA -0.497 55.776 56.400 -0.213 0.000 0.777 227 E CB 0.117 29.743 29.700 -0.123 0.000 1.104 227 E HN 0.317 nan 8.360 nan 0.000 0.408 228 Y N 2.676 123.017 120.300 0.067 0.000 2.568 228 Y HA 0.511 5.062 4.550 0.001 0.000 0.327 228 Y C 0.028 175.967 175.900 0.065 0.000 1.163 228 Y CA -1.074 57.105 58.100 0.133 0.000 1.219 228 Y CB 1.285 39.938 38.460 0.321 0.000 1.308 228 Y HN 0.318 nan 8.280 nan 0.000 0.503 229 L N 1.830 123.196 121.223 0.240 0.000 2.381 229 L HA 0.496 4.837 4.340 0.001 0.000 0.274 229 L C -1.312 175.472 176.870 -0.143 0.000 0.988 229 L CA -0.593 54.256 54.840 0.016 0.000 0.824 229 L CB 1.903 43.953 42.059 -0.014 0.000 1.263 229 L HN 0.673 nan 8.230 nan 0.000 0.410 230 C N 4.455 123.533 119.300 -0.370 0.000 2.386 230 C HA 0.333 4.794 4.460 0.001 0.000 0.318 230 C C 0.272 175.037 174.990 -0.375 0.000 1.128 230 C CA -0.854 57.756 59.018 -0.679 0.000 1.438 230 C CB 0.477 27.466 27.740 -1.251 0.000 1.987 230 C HN 0.860 nan 8.230 nan 0.000 0.426 231 K N 3.288 123.533 120.400 -0.259 0.000 2.258 231 K HA 0.595 4.916 4.320 0.001 0.000 0.264 231 K C 0.227 176.740 176.600 -0.145 0.000 1.007 231 K CA 0.157 56.353 56.287 -0.152 0.000 0.941 231 K CB 0.756 33.190 32.500 -0.109 0.000 0.966 231 K HN 0.862 nan 8.250 nan 0.000 0.480 232 G N 0.998 109.739 108.800 -0.099 0.000 2.687 232 G HA2 0.391 4.352 3.960 0.001 0.000 0.301 232 G HA3 0.391 4.352 3.960 0.001 0.000 0.301 232 G C -1.465 173.336 174.900 -0.166 0.000 1.416 232 G CA -0.579 44.431 45.100 -0.149 0.000 1.005 232 G HN 0.502 nan 8.290 nan 0.000 0.509 233 S N 0.310 115.896 115.700 -0.189 0.000 2.501 233 S HA 0.667 5.138 4.470 0.001 0.000 0.301 233 S C -1.233 173.112 174.600 -0.424 0.000 1.096 233 S CA -0.356 57.682 58.200 -0.270 0.000 1.063 233 S CB 1.055 64.147 63.200 -0.179 0.000 1.042 233 S HN 0.481 nan 8.310 nan 0.000 0.494 234 Y N 0.994 120.911 120.300 -0.639 0.000 2.468 234 Y HA 0.649 5.200 4.550 0.001 0.000 0.342 234 Y C -0.517 174.873 175.900 -0.850 0.000 1.021 234 Y CA -0.827 56.950 58.100 -0.539 0.000 1.079 234 Y CB 1.158 39.170 38.460 -0.746 0.000 1.226 234 Y HN 0.542 nan 8.280 nan 0.000 0.460 235 F N 0.043 120.046 119.950 0.088 0.000 2.561 235 F HA 0.623 5.150 4.527 0.000 0.000 0.321 235 F C 0.112 176.047 175.800 0.225 0.000 1.065 235 F CA -0.956 57.075 58.000 0.052 0.000 0.934 235 F CB 2.223 41.119 39.000 -0.174 0.000 1.215 235 F HN 0.387 nan 8.300 nan 0.000 0.471 236 T N 0.003 114.771 114.554 0.356 0.000 2.940 236 T HA 0.750 5.100 4.350 0.001 0.000 0.288 236 T C -1.378 173.517 174.700 0.326 0.000 1.033 236 T CA -0.803 61.480 62.100 0.305 0.000 1.033 236 T CB 1.900 70.890 68.868 0.203 0.000 1.079 236 T HN 0.541 nan 8.240 nan 0.000 0.496 237 L N 2.075 123.482 121.223 0.307 0.000 2.343 237 L HA 0.762 5.102 4.340 0.001 0.000 0.278 237 L C 0.132 177.122 176.870 0.200 0.000 0.996 237 L CA -0.550 54.477 54.840 0.310 0.000 0.831 237 L CB 0.857 43.191 42.059 0.458 0.000 1.232 237 L HN 1.070 nan 8.230 nan 0.000 0.413 238 A N 3.635 126.555 122.820 0.167 0.000 2.445 238 A HA 0.541 4.862 4.320 0.001 0.000 0.242 238 A C 1.050 178.703 177.584 0.116 0.000 1.075 238 A CA 0.411 52.520 52.037 0.120 0.000 0.777 238 A CB -0.128 18.932 19.000 0.100 0.000 1.013 238 A HN 1.925 nan 8.150 nan 0.000 0.493 239 G N 1.354 110.204 108.800 0.084 0.000 2.325 239 G HA2 -0.079 3.882 3.960 0.001 0.000 0.248 239 G HA3 -0.079 3.882 3.960 0.001 0.000 0.248 239 G C 0.080 175.018 174.900 0.064 0.000 1.108 239 G CA 0.022 45.166 45.100 0.072 0.000 0.881 239 G HN 1.490 nan 8.290 nan 0.000 0.494 240 R N -2.319 118.210 120.500 0.048 0.000 1.113 240 R HA 0.044 4.385 4.340 0.001 0.000 0.421 240 R C 0.642 176.945 176.300 0.005 0.000 1.359 240 R CA 0.771 56.884 56.100 0.022 0.000 1.299 240 R CB -1.072 29.237 30.300 0.014 0.000 3.643 240 R HN 1.992 nan 8.270 nan 0.000 0.496 241 A N 4.629 127.430 122.820 -0.031 0.000 2.322 241 A HA 0.479 4.799 4.320 0.001 0.000 0.269 241 A C -1.018 176.444 177.584 -0.203 0.000 1.094 241 A CA -0.888 51.094 52.037 -0.092 0.000 0.807 241 A CB 0.210 19.166 19.000 -0.073 0.000 1.047 241 A HN 0.628 nan 8.150 nan 0.000 0.487 242 P HA 0.149 nan 4.420 nan 0.000 0.245 242 P C -0.531 176.232 177.300 -0.895 0.000 1.206 242 P CA 0.752 63.394 63.100 -0.763 0.000 0.781 242 P CB 0.045 30.832 31.700 -1.522 0.000 0.994 243 F N -0.193 119.622 119.950 -0.226 0.000 2.603 243 F HA 0.302 4.830 4.527 0.002 0.000 0.317 243 F C 1.600 177.340 175.800 -0.099 0.000 1.066 243 F CA -0.771 57.141 58.000 -0.147 0.000 0.941 243 F CB 1.473 40.381 39.000 -0.153 0.000 1.291 243 F HN -0.341 nan 8.300 nan 0.000 0.472 244 S N 0.222 116.007 115.700 0.143 0.000 2.511 244 S HA 0.370 4.841 4.470 0.001 0.000 0.214 244 S C 0.463 175.090 174.600 0.043 0.000 0.997 244 S CA -0.142 58.094 58.200 0.060 0.000 0.908 244 S CB 0.112 63.335 63.200 0.038 0.000 0.803 244 S HN 0.618 nan 8.310 nan 0.000 0.504 245 R N 0.271 120.800 120.500 0.049 0.000 2.892 245 R HA 0.611 4.952 4.340 0.001 0.000 0.265 245 R C -0.799 175.482 176.300 -0.033 0.000 1.025 245 R CA -0.909 55.189 56.100 -0.004 0.000 0.982 245 R CB 1.175 31.457 30.300 -0.030 0.000 1.185 245 R HN 0.195 nan 8.270 nan 0.000 0.484 246 L N 2.300 123.504 121.223 -0.032 0.000 2.461 246 L HA 0.203 4.544 4.340 0.001 0.000 0.272 246 L C -0.076 176.748 176.870 -0.076 0.000 1.197 246 L CA 0.054 54.888 54.840 -0.010 0.000 0.836 246 L CB 0.207 42.317 42.059 0.084 0.000 1.105 246 L HN 0.317 nan 8.230 nan 0.000 0.477 247 I N 2.687 123.176 120.570 -0.136 0.000 2.418 247 I HA 0.322 4.492 4.170 0.001 0.000 0.287 247 I C -0.732 175.263 176.117 -0.204 0.000 1.008 247 I CA -0.452 60.660 61.300 -0.313 0.000 1.104 247 I CB 1.331 38.892 38.000 -0.732 0.000 1.264 247 I HN 0.365 nan 8.210 nan 0.000 0.438 248 Y N 6.425 126.494 120.300 -0.384 0.000 2.350 248 Y HA 0.483 5.034 4.550 0.001 0.000 0.338 248 Y C -2.206 173.522 175.900 -0.287 0.000 0.961 248 Y CA -2.627 55.294 58.100 -0.299 0.000 1.100 248 Y CB 1.841 40.103 38.460 -0.329 0.000 1.179 248 Y HN 0.376 nan 8.280 nan 0.000 0.454 249 P HA 0.037 nan 4.420 nan 0.000 0.271 249 P C -0.576 176.692 177.300 -0.054 0.000 1.233 249 P CA -0.358 62.658 63.100 -0.140 0.000 0.789 249 P CB 0.474 32.024 31.700 -0.250 0.000 0.951 250 V N -1.018 118.864 119.914 -0.054 0.000 2.999 250 V HA 0.074 4.194 4.120 0.001 0.000 0.307 250 V C -1.601 174.461 176.094 -0.054 0.000 1.084 250 V CA -0.756 61.498 62.300 -0.076 0.000 1.155 250 V CB -0.739 31.045 31.823 -0.065 0.000 0.975 250 V HN 0.472 nan 8.190 nan 0.000 0.490 251 P HA -0.135 nan 4.420 nan 0.000 0.216 251 P C 1.319 178.601 177.300 -0.030 0.000 1.150 251 P CA 1.412 64.413 63.100 -0.164 0.000 0.837 251 P CB 0.109 31.484 31.700 -0.542 0.000 0.786 252 Q N -1.862 117.916 119.800 -0.036 0.000 2.246 252 Q HA -0.003 4.338 4.340 0.001 0.000 0.202 252 Q C 0.119 176.148 176.000 0.048 0.000 0.883 252 Q CA -0.359 55.457 55.803 0.022 0.000 0.952 252 Q CB -0.477 28.270 28.738 0.015 0.000 1.078 252 Q HN 0.291 nan 8.270 nan 0.000 0.493 253 H N 0.107 119.168 119.070 -0.015 0.000 3.064 253 H HA 0.093 4.649 4.556 0.001 0.000 0.329 253 H C -0.515 174.817 175.328 0.007 0.000 1.020 253 H CA 0.399 56.448 56.048 0.001 0.000 1.402 253 H CB 0.640 30.408 29.762 0.012 0.000 1.379 253 H HN 0.264 nan 8.280 nan 0.000 0.594 254 A N 4.459 126.965 122.820 -0.523 0.000 2.488 254 A HA 0.480 4.801 4.320 0.001 0.000 0.249 254 A C 1.402 178.823 177.584 -0.272 0.000 1.083 254 A CA 0.427 52.272 52.037 -0.319 0.000 0.768 254 A CB -0.810 18.027 19.000 -0.272 0.000 1.017 254 A HN 1.426 nan 8.150 nan 0.000 0.496 255 G N 0.720 109.465 108.800 -0.092 0.000 2.527 255 G HA2 -0.077 3.884 3.960 0.001 0.000 0.268 255 G HA3 -0.077 3.884 3.960 0.001 0.000 0.268 255 G C 0.067 174.980 174.900 0.022 0.000 1.175 255 G CA 0.283 45.365 45.100 -0.030 0.000 0.962 255 G HN 1.994 nan 8.290 nan 0.000 0.560 256 L N 2.631 123.869 121.223 0.025 0.000 2.369 256 L HA 0.620 4.960 4.340 0.001 0.000 0.279 256 L C 1.057 177.957 176.870 0.049 0.000 1.108 256 L CA 0.886 55.716 54.840 -0.016 0.000 0.852 256 L CB 0.416 42.418 42.059 -0.094 0.000 1.169 256 L HN 1.287 nan 8.230 nan 0.000 0.452 257 G N 5.483 114.280 108.800 -0.005 0.000 2.428 257 G HA2 0.511 4.472 3.960 0.001 0.000 0.320 257 G HA3 0.511 4.472 3.960 0.001 0.000 0.320 257 G C -0.989 173.780 174.900 -0.217 0.000 1.098 257 G CA -0.426 44.657 45.100 -0.029 0.000 0.984 257 G HN 0.484 nan 8.290 nan 0.000 0.444 258 V N 4.119 123.925 119.914 -0.181 0.000 2.385 258 V HA 0.209 4.330 4.120 0.001 0.000 0.269 258 V C 0.227 176.328 176.094 0.013 0.000 1.043 258 V CA -0.720 61.441 62.300 -0.231 0.000 0.906 258 V CB 0.005 31.696 31.823 -0.221 0.000 0.995 258 V HN 0.750 nan 8.190 nan 0.000 0.467 259 H N 4.368 123.327 119.070 -0.185 0.000 2.652 259 H HA 0.444 5.000 4.556 0.001 0.000 0.349 259 H C -0.141 175.132 175.328 -0.091 0.000 1.099 259 H CA -0.643 55.190 56.048 -0.359 0.000 1.417 259 H CB 1.356 30.677 29.762 -0.735 0.000 1.457 259 H HN 0.489 nan 8.280 nan 0.000 0.568 260 L N 3.816 125.035 121.223 -0.007 0.000 2.276 260 L HA 0.287 4.628 4.340 0.001 0.000 0.286 260 L C -0.065 176.720 176.870 -0.142 0.000 1.024 260 L CA -0.285 54.455 54.840 -0.167 0.000 0.826 260 L CB 0.515 42.558 42.059 -0.027 0.000 1.211 260 L HN 0.788 nan 8.230 nan 0.000 0.422 261 T N 2.220 116.698 114.554 -0.127 0.000 2.910 261 T HA 0.713 5.063 4.350 0.001 0.000 0.287 261 T C -0.542 174.125 174.700 -0.055 0.000 1.050 261 T CA -0.880 61.206 62.100 -0.022 0.000 1.011 261 T CB 1.769 70.687 68.868 0.083 0.000 1.195 261 T HN 0.432 nan 8.240 nan 0.000 0.540 262 L N 1.451 122.664 121.223 -0.016 0.000 2.370 262 L HA 0.563 4.904 4.340 0.001 0.000 0.266 262 L C -0.669 176.195 176.870 -0.010 0.000 1.002 262 L CA -1.140 53.687 54.840 -0.021 0.000 0.818 262 L CB 2.166 44.217 42.059 -0.014 0.000 1.325 262 L HN 0.915 nan 8.230 nan 0.000 0.418 263 D N 1.072 121.463 120.400 -0.014 0.000 2.432 263 D HA 0.249 4.890 4.640 0.001 0.000 0.258 263 D C 0.848 177.139 176.300 -0.014 0.000 1.146 263 D CA -0.586 53.403 54.000 -0.018 0.000 1.015 263 D CB 0.964 41.747 40.800 -0.028 0.000 1.107 263 D HN 0.367 nan 8.370 nan 0.000 0.529 264 L N -0.251 120.962 121.223 -0.015 0.000 2.265 264 L HA 0.029 4.370 4.340 0.001 0.000 0.215 264 L C 2.237 179.099 176.870 -0.014 0.000 1.117 264 L CA 1.413 56.246 54.840 -0.012 0.000 0.782 264 L CB -0.432 41.622 42.059 -0.008 0.000 0.914 264 L HN 0.715 nan 8.230 nan 0.000 0.441 265 G N -1.391 107.400 108.800 -0.014 0.000 2.848 265 G HA2 0.200 4.161 3.960 0.001 0.000 0.208 265 G HA3 0.200 4.161 3.960 0.001 0.000 0.208 265 G C 1.234 176.129 174.900 -0.008 0.000 1.152 265 G CA 0.535 45.629 45.100 -0.011 0.000 0.789 265 G HN 0.509 nan 8.290 nan 0.000 0.531 266 G N -1.327 107.467 108.800 -0.009 0.000 2.176 266 G HA2 -0.225 3.735 3.960 0.001 0.000 0.232 266 G HA3 -0.225 3.735 3.960 0.001 0.000 0.232 266 G C 0.285 175.181 174.900 -0.006 0.000 0.986 266 G CA -0.068 45.027 45.100 -0.008 0.000 0.643 266 G HN 0.472 nan 8.290 nan 0.000 0.522 267 Q N 0.338 120.137 119.800 -0.002 0.000 2.259 267 Q HA 0.669 5.010 4.340 0.001 0.000 0.249 267 Q C 0.425 176.423 176.000 -0.004 0.000 0.914 267 Q CA 0.370 56.178 55.803 0.009 0.000 0.904 267 Q CB 1.732 30.485 28.738 0.024 0.000 1.213 267 Q HN 0.799 nan 8.270 nan 0.000 0.428 268 A N 2.663 125.478 122.820 -0.007 0.000 2.304 268 A HA 0.540 4.861 4.320 0.001 0.000 0.301 268 A C -0.119 177.421 177.584 -0.073 0.000 1.132 268 A CA -0.459 51.525 52.037 -0.089 0.000 0.819 268 A CB 0.522 19.437 19.000 -0.142 0.000 1.094 268 A HN 0.732 nan 8.150 nan 0.000 0.492 269 K N 0.493 120.789 120.400 -0.173 0.000 2.482 269 K HA 0.788 5.109 4.320 0.001 0.000 0.257 269 K C -1.814 174.655 176.600 -0.218 0.000 0.969 269 K CA -0.622 55.645 56.287 -0.033 0.000 0.842 269 K CB 1.616 34.194 32.500 0.131 0.000 1.359 269 K HN 0.347 nan 8.250 nan 0.000 0.441 270 F N -0.062 120.098 119.950 0.349 0.000 2.520 270 F HA 0.685 5.212 4.527 0.001 0.000 0.322 270 F C 0.607 176.676 175.800 0.448 0.000 1.103 270 F CA 0.408 58.642 58.000 0.389 0.000 0.926 270 F CB 2.479 41.754 39.000 0.459 0.000 1.154 270 F HN 0.998 nan 8.300 nan 0.000 0.453 271 G N 2.723 111.737 108.800 0.358 0.000 2.384 271 G HA2 0.112 4.073 3.960 0.001 0.000 0.668 271 G HA3 0.112 4.073 3.960 0.001 0.000 0.668 271 G C -3.411 171.238 174.900 -0.419 0.000 1.280 271 G CA -1.252 43.815 45.100 -0.055 0.000 0.992 271 G HN 0.437 nan 8.290 nan 0.000 0.512 272 P HA 0.396 nan 4.420 nan 0.000 0.282 272 P C -0.682 176.384 177.300 -0.390 0.000 1.259 272 P CA -0.122 62.518 63.100 -0.767 0.000 0.826 272 P CB 1.405 32.638 31.700 -0.779 0.000 1.064 273 D N 0.099 120.404 120.400 -0.158 0.000 2.469 273 D HA 0.302 4.943 4.640 0.001 0.000 0.278 273 D C -0.404 175.818 176.300 -0.130 0.000 1.231 273 D CA -0.172 53.757 54.000 -0.118 0.000 1.075 273 D CB -0.597 40.264 40.800 0.102 0.000 1.121 273 D HN 0.386 nan 8.370 nan 0.000 0.571 274 T N -4.057 110.448 114.554 -0.083 0.000 2.881 274 T HA 0.605 4.956 4.350 0.001 0.000 0.290 274 T C -0.759 173.904 174.700 -0.062 0.000 1.000 274 T CA -0.953 61.078 62.100 -0.115 0.000 0.978 274 T CB 1.491 70.304 68.868 -0.092 0.000 0.997 274 T HN 0.563 nan 8.240 nan 0.000 0.443 275 E N 2.603 122.718 120.200 -0.142 0.000 2.448 275 E HA 0.247 4.597 4.350 0.001 0.000 0.288 275 E C -1.553 174.996 176.600 -0.085 0.000 0.936 275 E CA -0.655 55.724 56.400 -0.035 0.000 0.809 275 E CB 0.962 30.659 29.700 -0.006 0.000 1.408 275 E HN 0.720 nan 8.360 nan 0.000 0.393 276 W N 6.039 127.324 121.300 -0.026 0.000 2.304 276 W HA 0.328 4.989 4.660 0.002 0.000 0.313 276 W C 0.537 177.049 176.519 -0.011 0.000 1.323 276 W CA -0.215 57.115 57.345 -0.025 0.000 1.223 276 W CB 0.320 29.749 29.460 -0.052 0.000 1.237 276 W HN 0.379 nan 8.180 nan 0.000 0.535 277 I N -0.066 120.606 120.570 0.169 0.000 3.042 277 I HA 0.809 4.979 4.170 0.001 0.000 0.310 277 I C 0.505 176.683 176.117 0.101 0.000 1.117 277 I CA -1.233 60.125 61.300 0.096 0.000 1.003 277 I CB 2.013 40.020 38.000 0.013 0.000 1.228 277 I HN 0.402 nan 8.210 nan 0.000 0.443 278 A N 1.682 124.542 122.820 0.067 0.000 2.095 278 A HA 0.320 4.641 4.320 0.001 0.000 0.212 278 A C 1.031 178.635 177.584 0.033 0.000 1.162 278 A CA 1.260 53.334 52.037 0.061 0.000 0.753 278 A CB -0.383 18.648 19.000 0.051 0.000 0.840 278 A HN 0.918 nan 8.150 nan 0.000 0.468 279 T N -3.312 111.247 114.554 0.008 0.000 2.864 279 T HA 0.475 4.826 4.350 0.001 0.000 0.299 279 T C -0.828 173.837 174.700 -0.058 0.000 1.166 279 T CA -0.615 61.482 62.100 -0.005 0.000 1.007 279 T CB 1.505 70.377 68.868 0.007 0.000 1.219 279 T HN 0.118 nan 8.240 nan 0.000 0.506 280 E N 1.140 121.305 120.200 -0.060 0.000 1.814 280 E HA 0.179 4.529 4.350 0.001 0.000 0.264 280 E C -1.086 175.368 176.600 -0.243 0.000 1.179 280 E CA -0.264 56.034 56.400 -0.170 0.000 0.972 280 E CB -0.059 29.628 29.700 -0.022 0.000 1.077 280 E HN 0.510 nan 8.360 nan 0.000 0.417 281 D N 3.458 123.658 120.400 -0.332 0.000 2.505 281 D HA 0.074 4.714 4.640 0.001 0.000 0.250 281 D C -0.645 175.481 176.300 -0.289 0.000 1.164 281 D CA -0.586 53.288 54.000 -0.209 0.000 0.870 281 D CB 0.551 41.301 40.800 -0.084 0.000 1.160 281 D HN 0.355 nan 8.370 nan 0.000 0.549 282 Y N 1.232 121.557 120.300 0.040 0.000 2.466 282 Y HA 0.139 4.690 4.550 0.001 0.000 0.272 282 Y C 1.099 177.019 175.900 0.034 0.000 1.169 282 Y CA -0.119 58.005 58.100 0.041 0.000 1.285 282 Y CB 0.251 38.741 38.460 0.051 0.000 1.078 282 Y HN 0.210 nan 8.280 nan 0.000 0.523 283 T N 2.664 117.294 114.554 0.125 0.000 2.871 283 T HA 0.029 4.380 4.350 0.001 0.000 0.296 283 T C -0.151 174.591 174.700 0.069 0.000 0.998 283 T CA -0.101 62.054 62.100 0.091 0.000 1.162 283 T CB 0.375 69.280 68.868 0.063 0.000 0.947 283 T HN 0.048 nan 8.240 nan 0.000 0.536 284 L N 3.820 125.080 121.223 0.062 0.000 2.319 284 L HA 0.331 4.671 4.340 0.001 0.000 0.280 284 L C 0.015 176.920 176.870 0.059 0.000 1.099 284 L CA -0.274 54.585 54.840 0.032 0.000 0.828 284 L CB 0.706 42.766 42.059 0.001 0.000 1.150 284 L HN 0.483 nan 8.230 nan 0.000 0.442 285 D N 6.891 127.337 120.400 0.077 0.000 2.428 285 D HA 0.317 4.958 4.640 0.001 0.000 0.221 285 D C -1.903 174.508 176.300 0.186 0.000 1.123 285 D CA -2.223 51.840 54.000 0.105 0.000 0.869 285 D CB 1.665 42.519 40.800 0.090 0.000 1.032 285 D HN 0.356 nan 8.370 nan 0.000 0.506 286 P HA -0.095 nan 4.420 nan 0.000 0.221 286 P C 1.123 178.474 177.300 0.084 0.000 1.145 286 P CA 0.593 63.838 63.100 0.242 0.000 0.795 286 P CB 0.342 32.126 31.700 0.141 0.000 0.775 287 R N -0.539 119.994 120.500 0.056 0.000 2.280 287 R HA 0.042 4.383 4.340 0.001 0.000 0.207 287 R C 1.970 178.256 176.300 -0.023 0.000 1.043 287 R CA 0.635 56.734 56.100 -0.002 0.000 1.006 287 R CB -0.815 29.495 30.300 0.017 0.000 0.885 287 R HN 0.343 nan 8.270 nan 0.000 0.467 288 R N 0.150 120.674 120.500 0.041 0.000 2.237 288 R HA 0.056 4.397 4.340 0.001 0.000 0.219 288 R C 1.811 177.998 176.300 -0.187 0.000 1.080 288 R CA 0.923 57.066 56.100 0.071 0.000 0.995 288 R CB -0.133 30.308 30.300 0.235 0.000 0.875 288 R HN 0.109 nan 8.270 nan 0.000 0.462 289 A N 1.281 123.633 122.820 -0.781 0.000 2.119 289 A HA -0.135 4.186 4.320 0.001 0.000 0.217 289 A C 1.225 178.606 177.584 -0.338 0.000 1.153 289 A CA 1.170 52.421 52.037 -1.311 0.000 0.692 289 A CB -0.111 17.765 19.000 -1.872 0.000 0.799 289 A HN 0.117 nan 8.150 nan 0.000 0.458 290 D N 0.133 120.474 120.400 -0.098 0.000 2.133 290 D HA -0.161 4.480 4.640 0.001 0.000 0.195 290 D C 2.094 178.498 176.300 0.174 0.000 0.997 290 D CA 2.036 56.083 54.000 0.078 0.000 0.840 290 D CB -0.498 40.308 40.800 0.010 0.000 0.947 290 D HN 0.498 nan 8.370 nan 0.000 0.452 291 V N -1.987 118.025 119.914 0.163 0.000 3.217 291 V HA -0.047 4.074 4.120 0.001 0.000 0.264 291 V C 1.967 178.170 176.094 0.182 0.000 1.135 291 V CA 0.667 63.061 62.300 0.157 0.000 1.142 291 V CB -0.942 30.955 31.823 0.125 0.000 0.754 291 V HN -0.123 nan 8.190 nan 0.000 0.484 292 F N 0.476 120.360 119.950 -0.111 0.000 2.216 292 F HA 0.049 4.577 4.527 0.002 0.000 0.300 292 F C 2.258 177.899 175.800 -0.266 0.000 1.085 292 F CA 1.205 59.075 58.000 -0.218 0.000 1.326 292 F CB -0.949 37.822 39.000 -0.382 0.000 1.027 292 F HN 0.160 nan 8.300 nan 0.000 0.497 293 Y N -0.268 120.022 120.300 -0.017 0.000 2.097 293 Y HA -0.237 4.314 4.550 0.001 0.000 0.282 293 Y C 2.570 178.383 175.900 -0.143 0.000 1.152 293 Y CA 1.516 59.541 58.100 -0.126 0.000 1.136 293 Y CB -1.061 37.315 38.460 -0.139 0.000 0.975 293 Y HN 0.005 nan 8.280 nan 0.000 0.498 294 A N -0.166 122.687 122.820 0.056 0.000 1.930 294 A HA -0.085 4.236 4.320 0.001 0.000 0.217 294 A C 2.394 179.950 177.584 -0.047 0.000 1.175 294 A CA 1.585 53.617 52.037 -0.008 0.000 0.627 294 A CB -1.214 17.791 19.000 0.008 0.000 0.815 294 A HN 0.418 nan 8.150 nan 0.000 0.443 295 A N -0.413 122.376 122.820 -0.053 0.000 1.858 295 A HA -0.027 4.293 4.320 0.001 0.000 0.216 295 A C 2.222 179.693 177.584 -0.188 0.000 1.190 295 A CA 1.867 53.863 52.037 -0.068 0.000 0.617 295 A CB -1.045 17.896 19.000 -0.098 0.000 0.827 295 A HN 0.403 nan 8.150 nan 0.000 0.443 296 V N 0.004 119.753 119.914 -0.275 0.000 2.343 296 V HA -0.261 3.860 4.120 0.001 0.000 0.247 296 V C 2.541 178.285 176.094 -0.583 0.000 1.051 296 V CA 2.230 64.214 62.300 -0.526 0.000 1.036 296 V CB -0.861 30.719 31.823 -0.405 0.000 0.654 296 V HN 0.513 nan 8.190 nan 0.000 0.451 297 R N -0.097 120.211 120.500 -0.320 0.000 2.241 297 R HA -0.095 4.246 4.340 0.001 0.000 0.224 297 R C 2.485 178.677 176.300 -0.179 0.000 1.101 297 R CA 1.156 57.105 56.100 -0.250 0.000 0.995 297 R CB -0.354 29.831 30.300 -0.192 0.000 0.870 297 R HN 0.453 nan 8.270 nan 0.000 0.463 298 S N 0.159 115.763 115.700 -0.159 0.000 2.383 298 S HA -0.178 4.293 4.470 0.001 0.000 0.229 298 S C 1.377 176.031 174.600 0.091 0.000 1.030 298 S CA 1.580 59.769 58.200 -0.019 0.000 1.002 298 S CB -0.103 63.124 63.200 0.046 0.000 0.829 298 S HN 0.596 nan 8.310 nan 0.000 0.467 299 Y N -3.450 116.937 120.300 0.144 0.000 2.444 299 Y HA 0.506 5.057 4.550 0.001 0.000 0.252 299 Y C 0.440 176.607 175.900 0.444 0.000 1.091 299 Y CA -1.151 57.083 58.100 0.224 0.000 1.276 299 Y CB -0.097 38.433 38.460 0.117 0.000 1.170 299 Y HN 0.245 nan 8.280 nan 0.000 0.517 300 W N 5.087 126.395 121.300 0.013 0.000 2.291 300 W HA 0.534 5.194 4.660 0.000 0.000 0.288 300 W C -2.510 173.995 176.519 -0.023 0.000 0.976 300 W CA -3.704 53.768 57.345 0.211 0.000 1.744 300 W CB 1.221 30.931 29.460 0.416 0.000 1.815 300 W HN -0.176 nan 8.180 nan 0.000 0.396 301 P HA -0.122 nan 4.420 nan 0.000 0.222 301 P C 1.349 178.360 177.300 -0.482 0.000 1.147 301 P CA 1.790 64.679 63.100 -0.352 0.000 0.790 301 P CB 0.020 31.472 31.700 -0.414 0.000 0.780 302 A N -0.506 121.935 122.820 -0.631 0.000 2.235 302 A HA 0.013 4.334 4.320 0.001 0.000 0.208 302 A C 0.961 177.911 177.584 -1.057 0.000 1.172 302 A CA -0.200 51.464 52.037 -0.622 0.000 0.786 302 A CB -1.308 17.575 19.000 -0.196 0.000 0.804 302 A HN 0.189 nan 8.150 nan 0.000 0.479 303 L N 1.593 121.814 121.223 -1.671 0.000 2.660 303 L HA 0.175 4.516 4.340 0.001 0.000 0.272 303 L C -2.580 173.957 176.870 -0.555 0.000 1.194 303 L CA -1.154 52.848 54.840 -1.397 0.000 0.945 303 L CB -0.104 41.388 42.059 -0.945 0.000 1.212 303 L HN -0.006 nan 8.230 nan 0.000 0.490 304 P HA 0.161 nan 4.420 nan 0.000 0.277 304 P C -1.142 176.134 177.300 -0.039 0.000 1.240 304 P CA -0.442 62.574 63.100 -0.141 0.000 0.798 304 P CB 0.458 32.122 31.700 -0.059 0.000 0.979 305 D N 1.048 121.396 120.400 -0.087 0.000 2.525 305 D HA 0.190 4.831 4.640 0.001 0.000 0.235 305 D C 1.632 177.896 176.300 -0.059 0.000 1.137 305 D CA 1.737 55.646 54.000 -0.151 0.000 0.868 305 D CB -0.112 40.576 40.800 -0.186 0.000 1.180 305 D HN 0.685 nan 8.370 nan 0.000 0.465 306 G N 1.549 110.302 108.800 -0.079 0.000 2.189 306 G HA2 -0.342 3.618 3.960 0.001 0.000 0.267 306 G HA3 -0.342 3.618 3.960 0.001 0.000 0.267 306 G C 1.069 176.053 174.900 0.140 0.000 0.975 306 G CA 0.757 45.876 45.100 0.030 0.000 0.644 306 G HN 0.720 nan 8.290 nan 0.000 0.537 307 A N -0.450 122.486 122.820 0.194 0.000 2.167 307 A HA 0.542 4.863 4.320 0.001 0.000 0.214 307 A C 1.333 178.991 177.584 0.124 0.000 1.151 307 A CA 0.669 52.790 52.037 0.140 0.000 0.735 307 A CB -0.007 19.068 19.000 0.126 0.000 0.802 307 A HN 0.723 nan 8.150 nan 0.000 0.467 308 L N 1.546 122.806 121.223 0.062 0.000 2.356 308 L HA 0.378 4.718 4.340 0.001 0.000 0.282 308 L C 0.602 177.519 176.870 0.079 0.000 1.132 308 L CA -0.614 54.204 54.840 -0.036 0.000 0.923 308 L CB 0.323 42.107 42.059 -0.459 0.000 1.278 308 L HN 0.301 nan 8.230 nan 0.000 0.436 309 A N 5.671 128.606 122.820 0.192 0.000 2.322 309 A HA 0.573 4.894 4.320 0.001 0.000 0.269 309 A C -2.300 175.485 177.584 0.335 0.000 1.094 309 A CA -1.397 50.766 52.037 0.209 0.000 0.807 309 A CB 0.036 19.136 19.000 0.165 0.000 1.047 309 A HN 0.374 nan 8.150 nan 0.000 0.487 310 P HA 0.142 nan 4.420 nan 0.000 0.264 310 P C 0.617 177.970 177.300 0.088 0.000 1.193 310 P CA 0.871 64.115 63.100 0.239 0.000 0.763 310 P CB 0.995 32.790 31.700 0.158 0.000 0.810 311 G N 2.582 111.310 108.800 -0.120 0.000 2.754 311 G HA2 0.478 4.438 3.960 0.001 0.000 0.210 311 G HA3 0.478 4.438 3.960 0.001 0.000 0.210 311 G C -0.732 174.231 174.900 0.105 0.000 2.092 311 G CA 0.100 45.204 45.100 0.006 0.000 0.766 311 G HN 0.579 nan 8.290 nan 0.000 0.745 312 Y N -1.592 118.624 120.300 -0.140 0.000 2.779 312 Y HA 0.644 5.195 4.550 0.001 0.000 0.340 312 Y C -0.615 175.300 175.900 0.025 0.000 1.252 312 Y CA -0.749 57.316 58.100 -0.059 0.000 1.072 312 Y CB 0.878 39.303 38.460 -0.059 0.000 1.343 312 Y HN 0.592 nan 8.280 nan 0.000 0.450 313 T N -0.914 113.738 114.554 0.163 0.000 2.930 313 T HA 0.924 5.274 4.350 0.001 0.000 0.290 313 T C -0.293 174.603 174.700 0.327 0.000 1.052 313 T CA -0.318 61.867 62.100 0.141 0.000 1.017 313 T CB 1.656 70.610 68.868 0.144 0.000 1.137 313 T HN 1.545 nan 8.240 nan 0.000 0.511 314 G N -0.004 108.962 108.800 0.276 0.000 2.680 314 G HA2 0.716 4.676 3.960 0.001 0.000 0.290 314 G HA3 0.716 4.676 3.960 0.001 0.000 0.290 314 G C -1.588 173.440 174.900 0.214 0.000 1.355 314 G CA -1.092 44.204 45.100 0.327 0.000 0.903 314 G HN 0.907 nan 8.290 nan 0.000 0.474 315 I N 0.455 121.159 120.570 0.224 0.000 2.499 315 I HA 0.381 4.552 4.170 0.001 0.000 0.288 315 I C -0.103 176.039 176.117 0.042 0.000 1.048 315 I CA -0.770 60.562 61.300 0.054 0.000 1.062 315 I CB 2.383 40.355 38.000 -0.047 0.000 1.238 315 I HN 0.283 nan 8.210 nan 0.000 0.426 316 R N 6.474 126.953 120.500 -0.036 0.000 2.390 316 R HA 0.328 4.669 4.340 0.001 0.000 0.291 316 R C -2.407 173.878 176.300 -0.026 0.000 1.070 316 R CA -1.519 54.567 56.100 -0.024 0.000 1.014 316 R CB 0.463 30.712 30.300 -0.084 0.000 1.007 316 R HN 0.281 nan 8.270 nan 0.000 0.466 317 P HA 0.106 nan 4.420 nan 0.000 0.279 317 P C -1.030 176.324 177.300 0.089 0.000 1.318 317 P CA -0.153 62.977 63.100 0.049 0.000 0.819 317 P CB 0.755 32.496 31.700 0.069 0.000 0.927 318 K N 3.808 124.277 120.400 0.114 0.000 2.138 318 K HA 0.386 4.706 4.320 0.001 0.000 0.263 318 K C 1.096 177.895 176.600 0.333 0.000 0.965 318 K CA -0.744 55.666 56.287 0.205 0.000 0.868 318 K CB 1.905 34.531 32.500 0.210 0.000 1.083 318 K HN 0.503 nan 8.250 nan 0.000 0.443 319 I N -1.758 119.001 120.570 0.314 0.000 4.102 319 I HA 0.159 4.330 4.170 0.001 0.000 0.325 319 I C -0.053 176.279 176.117 0.357 0.000 1.471 319 I CA -0.421 61.066 61.300 0.312 0.000 1.133 319 I CB 0.718 38.818 38.000 0.167 0.000 1.184 319 I HN 0.299 nan 8.210 nan 0.000 0.451 320 S N -0.063 115.809 115.700 0.286 0.000 2.595 320 S HA 0.847 5.318 4.470 0.001 0.000 0.281 320 S C 0.038 174.398 174.600 -0.400 0.000 1.117 320 S CA -0.401 57.841 58.200 0.070 0.000 0.873 320 S CB 1.689 64.925 63.200 0.060 0.000 1.108 320 S HN 0.243 nan 8.310 nan 0.000 0.477 321 G N 0.389 108.772 108.800 -0.696 0.000 2.557 321 G HA2 0.548 4.509 3.960 0.001 0.000 0.292 321 G HA3 0.548 4.509 3.960 0.001 0.000 0.292 321 G C -1.661 172.623 174.900 -1.027 0.000 1.237 321 G CA -1.897 42.504 45.100 -1.165 0.000 0.978 321 G HN 0.553 nan 8.290 nan 0.000 0.498 322 P HA -0.091 nan 4.420 nan 0.000 0.222 322 P C 0.528 177.317 177.300 -0.851 0.000 1.147 322 P CA 1.149 63.263 63.100 -1.643 0.000 0.790 322 P CB 0.218 30.732 31.700 -1.976 0.000 0.780 323 H N -0.755 118.069 119.070 -0.411 0.000 2.542 323 H HA 0.330 4.887 4.556 0.001 0.000 0.283 323 H C 0.353 175.592 175.328 -0.148 0.000 1.059 323 H CA -0.096 55.819 56.048 -0.221 0.000 1.162 323 H CB 0.486 30.138 29.762 -0.182 0.000 1.539 323 H HN 0.342 nan 8.280 nan 0.000 0.543 324 E N 1.940 122.093 120.200 -0.079 0.000 2.212 324 E HA 0.274 4.625 4.350 0.001 0.000 0.270 324 E C -2.137 174.462 176.600 -0.001 0.000 0.956 324 E CA -2.027 54.353 56.400 -0.033 0.000 0.825 324 E CB 1.360 31.029 29.700 -0.053 0.000 1.167 324 E HN 0.091 nan 8.360 nan 0.000 0.400 325 P HA 0.038 nan 4.420 nan 0.000 0.269 325 P C -0.938 176.389 177.300 0.045 0.000 1.215 325 P CA -0.282 62.838 63.100 0.033 0.000 0.780 325 P CB 0.473 32.187 31.700 0.024 0.000 0.898 326 A N 1.977 124.834 122.820 0.061 0.000 2.511 326 A HA 0.446 4.767 4.320 0.001 0.000 0.242 326 A C 0.745 178.362 177.584 0.054 0.000 1.069 326 A CA 0.008 52.090 52.037 0.074 0.000 0.763 326 A CB -0.522 18.526 19.000 0.080 0.000 1.001 326 A HN 0.715 nan 8.150 nan 0.000 0.498 327 A N 2.497 125.359 122.820 0.071 0.000 2.351 327 A HA 0.463 4.784 4.320 0.001 0.000 0.257 327 A C 0.408 178.015 177.584 0.038 0.000 1.087 327 A CA -0.236 51.841 52.037 0.067 0.000 0.798 327 A CB 0.093 19.156 19.000 0.105 0.000 1.033 327 A HN 0.913 nan 8.150 nan 0.000 0.488 328 D N -0.124 120.289 120.400 0.021 0.000 2.371 328 D HA 0.336 4.977 4.640 0.001 0.000 0.242 328 D C -0.116 176.226 176.300 0.069 0.000 1.218 328 D CA -0.241 53.734 54.000 -0.042 0.000 0.945 328 D CB 0.114 40.901 40.800 -0.023 0.000 1.137 328 D HN 0.200 nan 8.370 nan 0.000 0.464 329 F N 0.234 120.187 119.950 0.006 0.000 2.628 329 F HA 0.277 4.805 4.527 0.001 0.000 0.362 329 F C 0.934 176.758 175.800 0.039 0.000 1.148 329 F CA -0.743 57.265 58.000 0.014 0.000 1.352 329 F CB -0.314 38.671 39.000 -0.026 0.000 1.081 329 F HN 0.182 nan 8.300 nan 0.000 0.605 330 A N 4.948 127.928 122.820 0.267 0.000 2.319 330 A HA 0.735 5.056 4.320 0.001 0.000 0.310 330 A C -0.652 176.970 177.584 0.062 0.000 1.152 330 A CA -0.546 51.604 52.037 0.189 0.000 0.783 330 A CB 0.307 19.488 19.000 0.302 0.000 1.184 330 A HN 0.651 nan 8.150 nan 0.000 0.474 331 I N 2.933 123.519 120.570 0.027 0.000 2.502 331 I HA 0.389 4.560 4.170 0.001 0.000 0.276 331 I C 0.499 176.587 176.117 -0.048 0.000 1.057 331 I CA -0.234 61.033 61.300 -0.054 0.000 1.163 331 I CB 1.552 39.523 38.000 -0.048 0.000 1.288 331 I HN 0.669 nan 8.210 nan 0.000 0.479 332 A N 4.961 127.736 122.820 -0.075 0.000 2.294 332 A HA 0.751 5.072 4.320 0.001 0.000 0.316 332 A C 0.489 178.047 177.584 -0.043 0.000 1.359 332 A CA -0.257 51.774 52.037 -0.009 0.000 0.956 332 A CB 0.181 19.268 19.000 0.145 0.000 1.155 332 A HN 0.722 nan 8.150 nan 0.000 0.544 333 G N 1.772 110.459 108.800 -0.188 0.000 2.642 333 G HA2 0.539 4.500 3.960 0.001 0.000 0.291 333 G HA3 0.539 4.500 3.960 0.001 0.000 0.291 333 G C -1.815 172.679 174.900 -0.678 0.000 1.345 333 G CA -1.417 43.535 45.100 -0.247 0.000 1.043 333 G HN 0.317 nan 8.290 nan 0.000 0.528 334 P HA -0.075 nan 4.420 nan 0.000 0.219 334 P C 1.845 179.007 177.300 -0.230 0.000 1.146 334 P CA 1.903 64.845 63.100 -0.264 0.000 0.808 334 P CB 0.154 31.833 31.700 -0.035 0.000 0.779 335 A N -0.503 122.205 122.820 -0.186 0.000 2.121 335 A HA -0.106 4.215 4.320 0.001 0.000 0.218 335 A C 2.176 179.695 177.584 -0.107 0.000 1.154 335 A CA 1.961 53.932 52.037 -0.109 0.000 0.679 335 A CB -1.008 17.948 19.000 -0.073 0.000 0.795 335 A HN 0.362 nan 8.150 nan 0.000 0.458 336 S N -0.901 114.689 115.700 -0.184 0.000 2.599 336 S HA 0.017 4.488 4.470 0.001 0.000 0.236 336 S C 1.517 176.103 174.600 -0.022 0.000 1.077 336 S CA 0.627 58.775 58.200 -0.088 0.000 0.906 336 S CB -0.558 62.614 63.200 -0.047 0.000 0.804 336 S HN 0.793 nan 8.310 nan 0.000 0.497 337 H N -0.393 118.706 119.070 0.047 0.000 2.705 337 H HA 0.591 5.148 4.556 0.001 0.000 0.269 337 H C 1.511 176.866 175.328 0.045 0.000 0.998 337 H CA 0.011 56.092 56.048 0.055 0.000 1.193 337 H CB -0.372 29.434 29.762 0.073 0.000 1.485 337 H HN 0.526 nan 8.280 nan 0.000 0.521 338 G N 0.321 109.230 108.800 0.182 0.000 2.179 338 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 338 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 338 G C -0.101 174.927 174.900 0.213 0.000 0.977 338 G CA 0.325 45.517 45.100 0.152 0.000 0.641 338 G HN 0.405 nan 8.290 nan 0.000 0.533 339 V N 1.697 121.885 119.914 0.457 0.000 2.334 339 V HA 0.692 4.812 4.120 0.001 0.000 0.267 339 V C 1.035 177.293 176.094 0.275 0.000 1.040 339 V CA -0.476 61.990 62.300 0.276 0.000 0.866 339 V CB 0.832 32.738 31.823 0.139 0.000 1.019 339 V HN 1.101 nan 8.190 nan 0.000 0.468 340 A N 4.114 127.012 122.820 0.130 0.000 2.546 340 A HA 0.490 4.811 4.320 0.001 0.000 0.243 340 A C 1.547 179.233 177.584 0.170 0.000 1.063 340 A CA 0.760 52.859 52.037 0.103 0.000 0.757 340 A CB -0.348 18.669 19.000 0.030 0.000 0.991 340 A HN 2.143 nan 8.150 nan 0.000 0.503 341 G N 0.270 109.179 108.800 0.181 0.000 2.157 341 G HA2 -0.082 3.879 3.960 0.001 0.000 0.248 341 G HA3 -0.082 3.879 3.960 0.001 0.000 0.248 341 G C -0.130 174.942 174.900 0.287 0.000 0.979 341 G CA 0.499 45.743 45.100 0.239 0.000 0.650 341 G HN 1.769 nan 8.290 nan 0.000 0.529 342 L N 0.952 122.349 121.223 0.291 0.000 2.356 342 L HA 0.835 5.175 4.340 0.001 0.000 0.277 342 L C -0.432 176.546 176.870 0.180 0.000 0.996 342 L CA -1.157 53.775 54.840 0.153 0.000 0.822 342 L CB 2.307 44.462 42.059 0.160 0.000 1.256 342 L HN 0.121 nan 8.230 nan 0.000 0.413 343 V N 5.006 124.934 119.914 0.024 0.000 2.531 343 V HA 0.552 4.673 4.120 0.001 0.000 0.301 343 V C -0.575 175.461 176.094 -0.098 0.000 1.034 343 V CA -0.783 61.526 62.300 0.015 0.000 0.865 343 V CB 1.741 33.532 31.823 -0.052 0.000 0.995 343 V HN 0.762 nan 8.190 nan 0.000 0.424 344 N N 4.255 122.869 118.700 -0.144 0.000 2.421 344 N HA 0.617 5.358 4.740 0.001 0.000 0.285 344 N C -1.059 174.106 175.510 -0.576 0.000 1.027 344 N CA -0.419 52.386 53.050 -0.408 0.000 0.918 344 N CB 2.439 40.581 38.487 -0.575 0.000 1.152 344 N HN 0.415 nan 8.380 nan 0.000 0.485 345 L N 3.279 124.207 121.223 -0.492 0.000 2.287 345 L HA 0.434 4.775 4.340 0.001 0.000 0.287 345 L C -0.926 175.749 176.870 -0.324 0.000 1.022 345 L CA -0.516 54.100 54.840 -0.374 0.000 0.814 345 L CB 0.460 42.392 42.059 -0.212 0.000 1.217 345 L HN 0.376 nan 8.230 nan 0.000 0.420 346 Y N 0.547 120.861 120.300 0.023 0.000 2.485 346 Y HA 0.608 5.158 4.550 0.001 0.000 0.345 346 Y C 1.030 176.976 175.900 0.076 0.000 0.998 346 Y CA -1.554 56.574 58.100 0.046 0.000 1.059 346 Y CB 2.029 40.526 38.460 0.062 0.000 1.234 346 Y HN 0.657 nan 8.280 nan 0.000 0.461 347 G N 2.006 110.961 108.800 0.258 0.000 2.273 347 G HA2 -0.228 3.733 3.960 0.001 0.000 0.280 347 G HA3 -0.228 3.733 3.960 0.001 0.000 0.280 347 G C -0.364 174.688 174.900 0.253 0.000 1.047 347 G CA -0.197 45.041 45.100 0.230 0.000 0.869 347 G HN 0.421 nan 8.290 nan 0.000 0.502 348 I N 1.728 122.370 120.570 0.121 0.000 2.204 348 I HA 0.185 4.356 4.170 0.001 0.000 0.291 348 I C 1.206 177.379 176.117 0.092 0.000 1.153 348 I CA -0.244 61.039 61.300 -0.030 0.000 1.546 348 I CB -1.262 36.583 38.000 -0.258 0.000 1.490 348 I HN 0.692 nan 8.210 nan 0.000 0.697 349 E N 2.032 122.386 120.200 0.258 0.000 3.466 349 E HA 0.279 4.629 4.350 0.001 0.000 0.265 349 E C 0.230 176.996 176.600 0.276 0.000 1.291 349 E CA -0.796 55.728 56.400 0.207 0.000 1.226 349 E CB 0.229 30.024 29.700 0.158 0.000 1.404 349 E HN 0.173 nan 8.360 nan 0.000 0.697 350 S N 1.110 116.940 115.700 0.217 0.000 2.552 350 S HA 0.069 4.539 4.470 0.001 0.000 0.289 350 S C -1.864 172.841 174.600 0.175 0.000 1.304 350 S CA -1.006 57.328 58.200 0.223 0.000 1.063 350 S CB 0.295 63.621 63.200 0.210 0.000 0.848 350 S HN 0.404 nan 8.310 nan 0.000 0.499 351 P HA 0.280 nan 4.420 nan 0.000 0.215 351 P C 0.929 178.401 177.300 0.286 0.000 1.872 351 P CA -0.351 62.883 63.100 0.222 0.000 0.996 351 P CB 0.080 31.836 31.700 0.094 0.000 1.772 352 G N 1.274 110.232 108.800 0.262 0.000 2.450 352 G HA2 -0.262 3.698 3.960 0.001 0.000 0.220 352 G HA3 -0.262 3.698 3.960 0.001 0.000 0.220 352 G C 1.174 176.080 174.900 0.010 0.000 1.130 352 G CA 0.462 45.571 45.100 0.015 0.000 0.760 352 G HN 0.371 nan 8.290 nan 0.000 0.557 353 L N 0.706 121.971 121.223 0.070 0.000 2.027 353 L HA 0.046 4.387 4.340 0.001 0.000 0.206 353 L C 2.826 179.714 176.870 0.030 0.000 1.074 353 L CA 2.627 57.492 54.840 0.042 0.000 0.745 353 L CB -0.975 41.113 42.059 0.049 0.000 0.898 353 L HN 0.134 nan 8.230 nan 0.000 0.433 354 T N 0.090 114.683 114.554 0.065 0.000 2.746 354 T HA -0.110 4.241 4.350 0.001 0.000 0.267 354 T C 1.718 176.427 174.700 0.016 0.000 1.039 354 T CA 1.350 63.468 62.100 0.031 0.000 1.142 354 T CB -0.477 68.450 68.868 0.099 0.000 0.866 354 T HN 0.515 nan 8.240 nan 0.000 0.444 355 A N 1.542 124.387 122.820 0.042 0.000 2.208 355 A HA 0.112 4.433 4.320 0.001 0.000 0.209 355 A C 2.407 179.967 177.584 -0.039 0.000 1.161 355 A CA 1.167 53.218 52.037 0.023 0.000 0.782 355 A CB -0.641 18.425 19.000 0.110 0.000 0.816 355 A HN 0.557 nan 8.150 nan 0.000 0.477 356 S N 0.807 116.484 115.700 -0.039 0.000 2.372 356 S HA -0.242 4.229 4.470 0.001 0.000 0.227 356 S C 1.762 176.288 174.600 -0.124 0.000 1.044 356 S CA 1.772 59.935 58.200 -0.062 0.000 1.050 356 S CB -0.817 62.413 63.200 0.051 0.000 0.901 356 S HN 0.488 nan 8.310 nan 0.000 0.447 357 L N 1.249 122.395 121.223 -0.129 0.000 2.156 357 L HA 0.071 4.411 4.340 0.001 0.000 0.208 357 L C 3.124 179.920 176.870 -0.123 0.000 1.095 357 L CA 0.946 55.669 54.840 -0.196 0.000 0.770 357 L CB -0.752 41.193 42.059 -0.190 0.000 0.914 357 L HN 0.483 nan 8.230 nan 0.000 0.439 358 A N 0.281 123.058 122.820 -0.073 0.000 1.929 358 A HA -0.106 4.215 4.320 0.001 0.000 0.216 358 A C 2.206 179.754 177.584 -0.060 0.000 1.176 358 A CA 1.121 53.132 52.037 -0.044 0.000 0.628 358 A CB -0.508 18.488 19.000 -0.007 0.000 0.816 358 A HN 0.321 nan 8.150 nan 0.000 0.444 359 I N -0.138 120.377 120.570 -0.092 0.000 2.286 359 I HA -0.282 3.889 4.170 0.001 0.000 0.248 359 I C 2.955 178.999 176.117 -0.122 0.000 1.115 359 I CA 0.965 62.189 61.300 -0.126 0.000 1.392 359 I CB -0.292 37.581 38.000 -0.211 0.000 1.065 359 I HN 0.356 nan 8.210 nan 0.000 0.418 360 A N 0.575 123.313 122.820 -0.137 0.000 1.883 360 A HA -0.257 4.064 4.320 0.001 0.000 0.217 360 A C 2.216 179.740 177.584 -0.100 0.000 1.186 360 A CA 1.881 53.836 52.037 -0.137 0.000 0.624 360 A CB -0.659 18.229 19.000 -0.187 0.000 0.822 360 A HN 0.448 nan 8.150 nan 0.000 0.444 361 E N -0.971 119.178 120.200 -0.084 0.000 2.058 361 E HA -0.258 4.093 4.350 0.001 0.000 0.194 361 E C 2.092 178.664 176.600 -0.045 0.000 0.997 361 E CA 1.487 57.854 56.400 -0.054 0.000 0.801 361 E CB -0.134 29.544 29.700 -0.037 0.000 0.746 361 E HN 0.693 nan 8.360 nan 0.000 0.450 362 E N 0.227 120.399 120.200 -0.046 0.000 2.150 362 E HA -0.143 4.208 4.350 0.001 0.000 0.193 362 E C 2.076 178.647 176.600 -0.048 0.000 0.985 362 E CA 1.823 58.201 56.400 -0.037 0.000 0.814 362 E CB -0.173 29.512 29.700 -0.025 0.000 0.752 362 E HN 0.346 nan 8.360 nan 0.000 0.466 363 T N -1.209 113.305 114.554 -0.067 0.000 2.708 363 T HA -0.159 4.192 4.350 0.001 0.000 0.266 363 T C 1.821 176.483 174.700 -0.064 0.000 1.037 363 T CA 1.222 63.277 62.100 -0.075 0.000 1.146 363 T CB -0.443 68.368 68.868 -0.095 0.000 0.865 363 T HN 0.088 nan 8.240 nan 0.000 0.435 364 L N 1.760 122.947 121.223 -0.060 0.000 2.083 364 L HA 0.209 4.549 4.340 0.001 0.000 0.209 364 L C 3.145 179.994 176.870 -0.035 0.000 1.083 364 L CA 1.603 56.414 54.840 -0.049 0.000 0.752 364 L CB -1.127 40.909 42.059 -0.039 0.000 0.899 364 L HN 0.435 nan 8.230 nan 0.000 0.433 365 A N -0.724 122.078 122.820 -0.031 0.000 1.933 365 A HA -0.195 4.126 4.320 0.001 0.000 0.218 365 A C 2.474 180.042 177.584 -0.026 0.000 1.175 365 A CA 1.554 53.578 52.037 -0.022 0.000 0.628 365 A CB -0.402 18.587 19.000 -0.018 0.000 0.814 365 A HN 0.360 nan 8.150 nan 0.000 0.444 366 R N -1.380 119.099 120.500 -0.034 0.000 2.093 366 R HA 0.026 4.367 4.340 0.001 0.000 0.224 366 R C 2.037 178.311 176.300 -0.042 0.000 1.101 366 R CA 1.015 57.090 56.100 -0.042 0.000 0.979 366 R CB -0.430 29.840 30.300 -0.050 0.000 0.877 366 R HN 0.471 nan 8.270 nan 0.000 0.441 367 L N 1.081 122.281 121.223 -0.039 0.000 2.127 367 L HA -0.018 4.323 4.340 0.001 0.000 0.211 367 L C 0.956 177.814 176.870 -0.020 0.000 1.089 367 L CA 1.258 56.081 54.840 -0.028 0.000 0.757 367 L CB -0.589 41.444 42.059 -0.044 0.000 0.899 367 L HN 0.052 nan 8.230 nan 0.000 0.434 368 A N 0.000 122.808 122.820 -0.021 0.000 2.254 368 A HA 0.000 4.321 4.320 0.001 0.000 0.244 368 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 368 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486