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 2x4d_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMAPWGKRLA GVRGVLLDIS GVLYDSGAGG GTAIAGSVEA VARLKRSRLK DATA SEQUENCE VRFCTNESAA SRAELVGQLQ RLGFDISEQE VTAPAPAACQ ILKERGLRPY DATA SEQUENCE LLIHDGVRSE FDQIDTSNPN CVVIADAGES FSYQNMNNAF QVLMELEKPV DATA SEQUENCE LISLGKGRYY AATSGLMLDV GPYMKALEYA CGIKAEVVGK PSPEFFKSAL DATA SEQUENCE QAIGVEAHQA VMIGDDIVGD VGGAQRCGMR ALQVRTGKFR PSDEHHPEVK DATA SEQUENCE ADGYVDNLAE AVDLLLQHAD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.570 174.600 -0.050 0.000 1.055 0 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 0 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 1 M N 1.576 121.116 119.600 -0.100 0.000 2.550 1 M HA 0.651 5.131 4.480 0.001 0.000 0.292 1 M C 0.175 176.366 176.300 -0.181 0.000 1.221 1 M CA -0.480 54.721 55.300 -0.165 0.000 0.873 1 M CB 0.957 33.383 32.600 -0.289 0.000 1.727 1 M HN 0.975 nan 8.290 nan 0.000 0.459 2 A N 2.403 125.119 122.820 -0.174 0.000 2.583 2 A HA 0.353 4.674 4.320 0.001 0.000 0.231 2 A C -2.214 175.245 177.584 -0.209 0.000 1.065 2 A CA -0.332 51.613 52.037 -0.153 0.000 0.760 2 A CB -1.263 17.661 19.000 -0.128 0.000 1.001 2 A HN 0.492 nan 8.150 nan 0.000 0.509 3 P HA -0.050 nan 4.420 nan 0.000 0.264 3 P C 0.020 177.222 177.300 -0.163 0.000 1.183 3 P CA 0.274 63.303 63.100 -0.120 0.000 0.763 3 P CB 0.230 31.897 31.700 -0.055 0.000 0.807 4 W N 2.691 123.841 121.300 -0.251 0.000 2.331 4 W HA -0.161 4.500 4.660 0.000 0.000 0.291 4 W C 2.478 178.661 176.519 -0.560 0.000 1.214 4 W CA 1.480 58.593 57.345 -0.385 0.000 1.228 4 W CB -0.813 28.386 29.460 -0.436 0.000 1.135 4 W HN 0.503 nan 8.180 nan 0.000 0.537 5 G N -0.069 108.462 108.800 -0.448 0.000 2.422 5 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 5 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 5 G C 1.410 176.295 174.900 -0.025 0.000 1.146 5 G CA 1.194 46.185 45.100 -0.181 0.000 0.769 5 G HN 0.232 nan 8.290 nan 0.000 0.547 6 K N 0.100 120.475 120.400 -0.041 0.000 2.031 6 K HA 0.032 4.353 4.320 0.001 0.000 0.205 6 K C 2.715 179.303 176.600 -0.020 0.000 1.049 6 K CA 0.541 56.813 56.287 -0.024 0.000 0.939 6 K CB -0.106 32.370 32.500 -0.039 0.000 0.717 6 K HN 0.147 nan 8.250 nan 0.000 0.438 7 R N 0.128 120.604 120.500 -0.040 0.000 2.120 7 R HA -0.044 4.297 4.340 0.001 0.000 0.234 7 R C 1.656 177.985 176.300 0.049 0.000 1.123 7 R CA 0.994 57.076 56.100 -0.030 0.000 0.975 7 R CB -0.042 30.185 30.300 -0.122 0.000 0.866 7 R HN 0.231 nan 8.270 nan 0.000 0.446 8 L N 0.420 121.702 121.223 0.097 0.000 2.700 8 L HA 0.294 4.634 4.340 0.001 0.000 0.234 8 L C 0.376 177.288 176.870 0.069 0.000 1.156 8 L CA -0.642 54.263 54.840 0.109 0.000 0.946 8 L CB 0.442 42.605 42.059 0.173 0.000 1.216 8 L HN 0.010 nan 8.230 nan 0.000 0.493 9 A N 0.303 123.151 122.820 0.047 0.000 2.488 9 A HA 0.435 4.755 4.320 0.001 0.000 0.249 9 A C 1.419 179.009 177.584 0.011 0.000 1.083 9 A CA 0.772 52.830 52.037 0.035 0.000 0.768 9 A CB -0.091 18.925 19.000 0.026 0.000 1.017 9 A HN 0.588 nan 8.150 nan 0.000 0.496 10 G N 1.206 110.007 108.800 0.001 0.000 2.159 10 G HA2 -0.171 3.790 3.960 0.001 0.000 0.256 10 G HA3 -0.171 3.790 3.960 0.001 0.000 0.256 10 G C 0.208 175.071 174.900 -0.061 0.000 0.977 10 G CA 0.092 45.173 45.100 -0.032 0.000 0.652 10 G HN 1.360 nan 8.290 nan 0.000 0.531 11 V N 0.824 120.716 119.914 -0.037 0.000 2.470 11 V HA 0.377 4.497 4.120 0.001 0.000 0.276 11 V C 1.498 177.559 176.094 -0.054 0.000 1.040 11 V CA 0.596 62.866 62.300 -0.051 0.000 1.008 11 V CB 1.226 33.035 31.823 -0.023 0.000 0.990 11 V HN 0.444 nan 8.190 nan 0.000 0.477 12 R N 2.911 123.367 120.500 -0.074 0.000 2.394 12 R HA 0.310 4.650 4.340 0.001 0.000 0.220 12 R C 0.739 177.001 176.300 -0.064 0.000 0.887 12 R CA 0.354 56.414 56.100 -0.065 0.000 1.034 12 R CB 1.202 31.458 30.300 -0.074 0.000 1.179 12 R HN 0.755 nan 8.270 nan 0.000 0.561 13 G N 0.423 109.181 108.800 -0.071 0.000 2.571 13 G HA2 0.521 4.481 3.960 0.001 0.000 0.304 13 G HA3 0.521 4.481 3.960 0.001 0.000 0.304 13 G C -1.301 173.555 174.900 -0.074 0.000 1.314 13 G CA -0.283 44.773 45.100 -0.072 0.000 0.975 13 G HN -0.097 nan 8.290 nan 0.000 0.485 14 V N 1.984 121.844 119.914 -0.090 0.000 2.483 14 V HA 0.456 4.577 4.120 0.001 0.000 0.297 14 V C -0.203 175.818 176.094 -0.122 0.000 1.027 14 V CA -0.639 61.604 62.300 -0.096 0.000 0.855 14 V CB 1.480 33.242 31.823 -0.103 0.000 0.995 14 V HN 0.612 nan 8.190 nan 0.000 0.424 15 L N 5.872 127.048 121.223 -0.078 0.000 2.282 15 L HA 0.604 4.945 4.340 0.001 0.000 0.288 15 L C -0.711 176.137 176.870 -0.036 0.000 1.033 15 L CA -0.395 54.411 54.840 -0.057 0.000 0.807 15 L CB 1.433 43.515 42.059 0.038 0.000 1.209 15 L HN 0.417 nan 8.230 nan 0.000 0.423 16 L N 2.532 123.715 121.223 -0.066 0.000 2.313 16 L HA 0.380 4.720 4.340 0.001 0.000 0.283 16 L C -0.194 176.760 176.870 0.140 0.000 1.013 16 L CA -0.725 54.126 54.840 0.017 0.000 0.816 16 L CB 2.057 44.094 42.059 -0.035 0.000 1.236 16 L HN 0.519 nan 8.230 nan 0.000 0.419 17 D N 1.881 122.367 120.400 0.144 0.000 2.368 17 D HA 0.174 4.814 4.640 0.001 0.000 0.240 17 D C 0.602 176.999 176.300 0.162 0.000 1.169 17 D CA 0.259 54.353 54.000 0.157 0.000 0.906 17 D CB 1.179 42.062 40.800 0.138 0.000 1.187 17 D HN 0.361 nan 8.370 nan 0.000 0.435 18 I N 0.078 120.729 120.570 0.134 0.000 3.098 18 I HA -0.012 4.158 4.170 0.001 0.000 0.241 18 I C 0.842 177.056 176.117 0.160 0.000 1.081 18 I CA -0.098 61.256 61.300 0.089 0.000 1.487 18 I CB -0.381 37.611 38.000 -0.013 0.000 1.366 18 I HN 0.201 nan 8.210 nan 0.000 0.463 19 S N 1.006 116.806 115.700 0.168 0.000 2.516 19 S HA 0.316 4.786 4.470 0.001 0.000 0.282 19 S C 0.883 175.533 174.600 0.084 0.000 1.286 19 S CA 0.707 58.972 58.200 0.108 0.000 1.066 19 S CB 0.754 63.943 63.200 -0.018 0.000 0.884 19 S HN 0.717 nan 8.310 nan 0.000 0.491 20 G N 1.828 110.667 108.800 0.066 0.000 2.199 20 G HA2 -0.246 3.714 3.960 0.001 0.000 0.254 20 G HA3 -0.246 3.714 3.960 0.001 0.000 0.254 20 G C 0.503 175.471 174.900 0.113 0.000 0.982 20 G CA 0.329 45.489 45.100 0.100 0.000 0.632 20 G HN 0.614 nan 8.290 nan 0.000 0.529 21 V N 0.092 120.079 119.914 0.122 0.000 3.054 21 V HA 0.332 4.453 4.120 0.001 0.000 0.227 21 V C 2.475 178.655 176.094 0.144 0.000 1.252 21 V CA 1.127 63.499 62.300 0.120 0.000 1.279 21 V CB -0.263 31.628 31.823 0.114 0.000 1.118 21 V HN 0.219 nan 8.190 nan 0.000 0.504 22 L N -0.285 121.013 121.223 0.125 0.000 2.127 22 L HA 0.173 4.513 4.340 0.001 0.000 0.203 22 L C 0.913 177.943 176.870 0.267 0.000 1.080 22 L CA 1.417 56.315 54.840 0.097 0.000 0.768 22 L CB -0.121 41.661 42.059 -0.462 0.000 0.924 22 L HN 0.605 nan 8.230 nan 0.000 0.444 23 Y N -1.893 118.405 120.300 -0.003 0.000 2.638 23 Y HA 0.504 5.055 4.550 0.001 0.000 0.335 23 Y C -1.824 174.106 175.900 0.051 0.000 1.155 23 Y CA -1.480 56.652 58.100 0.053 0.000 1.046 23 Y CB 1.560 40.035 38.460 0.025 0.000 1.303 23 Y HN -0.186 nan 8.280 nan 0.000 0.460 24 D N 2.546 122.754 120.400 -0.319 0.000 2.391 24 D HA 0.260 4.900 4.640 0.001 0.000 0.245 24 D C -0.507 175.429 176.300 -0.606 0.000 1.069 24 D CA -0.299 53.431 54.000 -0.450 0.000 0.831 24 D CB 2.143 42.876 40.800 -0.113 0.000 1.204 24 D HN 0.727 nan 8.370 nan 0.000 0.503 25 S N 0.975 116.255 115.700 -0.700 0.000 2.608 25 S HA 0.740 5.211 4.470 0.001 0.000 0.261 25 S C 0.556 175.120 174.600 -0.061 0.000 1.314 25 S CA -0.150 57.847 58.200 -0.338 0.000 0.992 25 S CB 1.537 64.627 63.200 -0.183 0.000 0.935 25 S HN 0.713 nan 8.310 nan 0.000 0.564 26 G N -0.872 107.950 108.800 0.036 0.000 2.320 26 G HA2 0.560 4.520 3.960 0.001 0.000 0.297 26 G HA3 0.560 4.520 3.960 0.001 0.000 0.297 26 G C -0.653 174.291 174.900 0.072 0.000 1.344 26 G CA -0.548 44.589 45.100 0.062 0.000 0.851 26 G HN 1.406 nan 8.290 nan 0.000 0.567 27 A N -0.633 122.226 122.820 0.064 0.000 2.566 27 A HA 0.560 4.880 4.320 0.001 0.000 0.245 27 A C 1.730 179.346 177.584 0.053 0.000 1.056 27 A CA 1.919 53.990 52.037 0.056 0.000 0.757 27 A CB -0.494 18.534 19.000 0.048 0.000 0.979 27 A HN 2.867 nan 8.150 nan 0.000 0.508 28 G N 1.180 110.010 108.800 0.049 0.000 2.147 28 G HA2 0.196 4.156 3.960 0.001 0.000 0.244 28 G HA3 0.196 4.156 3.960 0.001 0.000 0.244 28 G C 1.484 176.421 174.900 0.062 0.000 1.005 28 G CA 0.897 46.024 45.100 0.045 0.000 0.713 28 G HN 2.873 nan 8.290 nan 0.000 0.515 29 G N -2.143 106.707 108.800 0.084 0.000 2.179 29 G HA2 0.471 4.432 3.960 0.001 0.000 0.220 29 G HA3 0.471 4.432 3.960 0.001 0.000 0.220 29 G C 1.439 176.458 174.900 0.200 0.000 0.990 29 G CA 0.623 45.793 45.100 0.117 0.000 0.646 29 G HN 2.927 nan 8.290 nan 0.000 0.517 30 G N -1.958 106.941 108.800 0.165 0.000 2.627 30 G HA2 0.389 4.349 3.960 0.001 0.000 0.214 30 G HA3 0.389 4.349 3.960 0.001 0.000 0.214 30 G C -0.378 174.632 174.900 0.183 0.000 1.331 30 G CA 0.190 45.394 45.100 0.172 0.000 0.891 30 G HN 1.693 nan 8.290 nan 0.000 0.539 31 T N 0.470 115.132 114.554 0.180 0.000 2.991 31 T HA 0.751 5.102 4.350 0.001 0.000 0.303 31 T C 0.418 175.258 174.700 0.234 0.000 1.015 31 T CA 0.529 62.727 62.100 0.164 0.000 1.007 31 T CB 1.595 70.519 68.868 0.092 0.000 1.034 31 T HN 1.995 nan 8.240 nan 0.000 0.446 32 A N 3.443 126.416 122.820 0.255 0.000 2.477 32 A HA 0.562 4.883 4.320 0.001 0.000 0.246 32 A C 0.303 178.018 177.584 0.218 0.000 1.078 32 A CA -0.298 51.933 52.037 0.323 0.000 0.770 32 A CB -0.311 18.828 19.000 0.231 0.000 1.011 32 A HN 0.874 nan 8.150 nan 0.000 0.494 33 I N 1.998 122.714 120.570 0.244 0.000 2.556 33 I HA 0.216 4.386 4.170 0.001 0.000 0.284 33 I C 1.191 177.386 176.117 0.130 0.000 1.114 33 I CA 0.014 61.411 61.300 0.163 0.000 1.418 33 I CB 0.987 39.084 38.000 0.161 0.000 1.394 33 I HN 0.767 nan 8.210 nan 0.000 0.552 34 A N 4.964 127.833 122.820 0.083 0.000 2.546 34 A HA 0.378 4.698 4.320 0.001 0.000 0.243 34 A C 1.344 178.956 177.584 0.048 0.000 1.063 34 A CA 0.615 52.683 52.037 0.051 0.000 0.757 34 A CB -0.379 18.643 19.000 0.037 0.000 0.991 34 A HN 1.248 nan 8.150 nan 0.000 0.503 35 G N 1.561 110.375 108.800 0.024 0.000 2.234 35 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 35 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 35 G C 1.323 176.246 174.900 0.039 0.000 0.987 35 G CA 0.979 46.090 45.100 0.018 0.000 0.625 35 G HN 1.064 nan 8.290 nan 0.000 0.532 36 S N -0.353 115.402 115.700 0.090 0.000 2.395 36 S HA 0.074 4.544 4.470 0.001 0.000 0.225 36 S C 2.453 177.160 174.600 0.178 0.000 1.027 36 S CA 1.269 59.589 58.200 0.201 0.000 0.965 36 S CB -0.022 63.385 63.200 0.345 0.000 0.812 36 S HN 0.476 nan 8.310 nan 0.000 0.482 37 V N 2.179 121.990 119.914 -0.172 0.000 2.287 37 V HA -0.173 3.947 4.120 0.001 0.000 0.248 37 V C 2.627 178.618 176.094 -0.172 0.000 1.053 37 V CA 1.808 63.775 62.300 -0.555 0.000 1.027 37 V CB -0.460 30.938 31.823 -0.708 0.000 0.646 37 V HN 0.474 nan 8.190 nan 0.000 0.447 38 E N -0.032 120.111 120.200 -0.096 0.000 2.208 38 E HA -0.136 4.214 4.350 0.001 0.000 0.193 38 E C 2.231 178.830 176.600 -0.002 0.000 0.988 38 E CA 1.180 57.552 56.400 -0.047 0.000 0.828 38 E CB -0.009 29.665 29.700 -0.043 0.000 0.763 38 E HN 0.542 nan 8.360 nan 0.000 0.478 39 A N 0.653 123.490 122.820 0.028 0.000 1.877 39 A HA -0.124 4.197 4.320 0.001 0.000 0.216 39 A C 2.502 180.129 177.584 0.072 0.000 1.186 39 A CA 1.421 53.485 52.037 0.046 0.000 0.620 39 A CB -0.718 18.321 19.000 0.065 0.000 0.822 39 A HN 0.174 nan 8.150 nan 0.000 0.443 40 V N -0.002 119.998 119.914 0.144 0.000 2.287 40 V HA -0.281 3.840 4.120 0.001 0.000 0.248 40 V C 3.079 179.240 176.094 0.112 0.000 1.053 40 V CA 2.015 64.427 62.300 0.186 0.000 1.027 40 V CB -1.322 30.738 31.823 0.394 0.000 0.646 40 V HN 0.629 nan 8.190 nan 0.000 0.447 41 A N -0.156 122.708 122.820 0.072 0.000 1.883 41 A HA -0.274 4.046 4.320 0.001 0.000 0.217 41 A C 2.381 179.976 177.584 0.019 0.000 1.186 41 A CA 2.116 54.174 52.037 0.035 0.000 0.624 41 A CB -0.575 18.425 19.000 0.001 0.000 0.822 41 A HN 0.501 nan 8.150 nan 0.000 0.444 42 R N -0.835 119.671 120.500 0.010 0.000 2.105 42 R HA -0.062 4.278 4.340 0.001 0.000 0.239 42 R C 2.115 178.411 176.300 -0.007 0.000 1.135 42 R CA 1.423 57.520 56.100 -0.005 0.000 0.967 42 R CB -0.495 29.797 30.300 -0.014 0.000 0.861 42 R HN 0.537 nan 8.270 nan 0.000 0.442 43 L N 0.652 121.875 121.223 0.001 0.000 2.056 43 L HA -0.192 4.148 4.340 0.001 0.000 0.207 43 L C 2.364 179.226 176.870 -0.015 0.000 1.078 43 L CA 1.188 56.020 54.840 -0.015 0.000 0.749 43 L CB -0.299 41.747 42.059 -0.022 0.000 0.901 43 L HN 0.058 nan 8.230 nan 0.000 0.433 44 K N 0.025 120.429 120.400 0.006 0.000 2.057 44 K HA -0.199 4.121 4.320 0.001 0.000 0.207 44 K C 2.091 178.691 176.600 -0.000 0.000 1.049 44 K CA 1.270 57.562 56.287 0.009 0.000 0.931 44 K CB -0.413 32.109 32.500 0.037 0.000 0.714 44 K HN 0.221 nan 8.250 nan 0.000 0.440 45 R N 1.693 122.192 120.500 -0.001 0.000 2.092 45 R HA -0.068 4.272 4.340 0.001 0.000 0.231 45 R C 1.115 177.407 176.300 -0.014 0.000 1.119 45 R CA 1.008 57.103 56.100 -0.008 0.000 0.970 45 R CB -0.053 30.241 30.300 -0.009 0.000 0.864 45 R HN 0.258 nan 8.270 nan 0.000 0.440 46 S N -0.453 115.236 115.700 -0.019 0.000 2.617 46 S HA 0.048 4.518 4.470 0.001 0.000 0.255 46 S C 0.770 175.355 174.600 -0.025 0.000 1.318 46 S CA -0.490 57.695 58.200 -0.024 0.000 0.978 46 S CB 0.890 64.072 63.200 -0.030 0.000 0.961 46 S HN 0.373 nan 8.310 nan 0.000 0.582 47 R N -0.447 120.037 120.500 -0.026 0.000 2.299 47 R HA 0.254 4.595 4.340 0.001 0.000 0.197 47 R C -0.074 176.207 176.300 -0.033 0.000 0.971 47 R CA -0.011 56.073 56.100 -0.026 0.000 1.030 47 R CB -0.578 29.708 30.300 -0.024 0.000 0.932 47 R HN 0.531 nan 8.270 nan 0.000 0.477 48 L N 1.973 123.174 121.223 -0.037 0.000 2.490 48 L HA 0.019 4.360 4.340 0.001 0.000 0.274 48 L C 0.226 177.063 176.870 -0.055 0.000 1.201 48 L CA 0.377 55.189 54.840 -0.047 0.000 0.869 48 L CB 0.239 42.267 42.059 -0.052 0.000 1.123 48 L HN -0.096 nan 8.230 nan 0.000 0.484 49 K N 1.976 122.339 120.400 -0.062 0.000 2.174 49 K HA 0.523 4.844 4.320 0.001 0.000 0.275 49 K C -0.932 175.606 176.600 -0.104 0.000 1.015 49 K CA -0.443 55.801 56.287 -0.070 0.000 0.933 49 K CB 1.650 34.114 32.500 -0.060 0.000 1.025 49 K HN 0.252 nan 8.250 nan 0.000 0.463 50 V N 3.025 122.859 119.914 -0.134 0.000 2.531 50 V HA 0.458 4.579 4.120 0.001 0.000 0.301 50 V C -0.801 175.120 176.094 -0.288 0.000 1.034 50 V CA -0.851 61.306 62.300 -0.237 0.000 0.865 50 V CB 1.689 33.344 31.823 -0.280 0.000 0.995 50 V HN 0.645 nan 8.190 nan 0.000 0.424 51 R N 3.312 123.607 120.500 -0.342 0.000 2.628 51 R HA 0.656 4.996 4.340 0.001 0.000 0.288 51 R C -1.673 174.405 176.300 -0.370 0.000 0.980 51 R CA -0.475 55.458 56.100 -0.278 0.000 0.891 51 R CB 1.341 31.563 30.300 -0.131 0.000 1.188 51 R HN 0.481 nan 8.270 nan 0.000 0.450 52 F N 3.051 122.980 119.950 -0.036 0.000 2.411 52 F HA 0.375 4.903 4.527 0.000 0.000 0.355 52 F C 0.266 176.045 175.800 -0.035 0.000 1.117 52 F CA -0.531 57.450 58.000 -0.032 0.000 1.139 52 F CB 1.427 40.396 39.000 -0.051 0.000 1.120 52 F HN 0.335 nan 8.300 nan 0.000 0.493 53 C N 4.269 123.657 119.300 0.147 0.000 2.362 53 C HA 0.645 5.106 4.460 0.001 0.000 0.309 53 C C -0.128 174.984 174.990 0.204 0.000 1.110 53 C CA -0.169 58.905 59.018 0.094 0.000 1.485 53 C CB -0.615 27.179 27.740 0.090 0.000 1.949 53 C HN 0.903 nan 8.230 nan 0.000 0.419 54 T N 3.544 118.244 114.554 0.244 0.000 2.887 54 T HA 0.386 4.736 4.350 0.001 0.000 0.288 54 T C 0.665 175.492 174.700 0.211 0.000 1.021 54 T CA -0.297 61.919 62.100 0.194 0.000 1.000 54 T CB 0.908 69.843 68.868 0.112 0.000 1.034 54 T HN 0.671 nan 8.240 nan 0.000 0.467 55 N N 1.932 120.671 118.700 0.066 0.000 2.322 55 N HA 0.106 4.847 4.740 0.001 0.000 0.194 55 N C -0.022 175.475 175.510 -0.021 0.000 1.126 55 N CA -0.046 52.975 53.050 -0.048 0.000 0.845 55 N CB 0.013 38.441 38.487 -0.099 0.000 0.976 55 N HN 0.682 nan 8.380 nan 0.000 0.475 56 E N 0.788 120.992 120.200 0.006 0.000 2.820 56 E HA -0.070 4.280 4.350 0.001 0.000 0.251 56 E C 0.481 177.081 176.600 0.000 0.000 0.944 56 E CA 0.409 56.802 56.400 -0.012 0.000 0.955 56 E CB 0.186 29.884 29.700 -0.005 0.000 0.904 56 E HN 0.239 nan 8.360 nan 0.000 0.513 57 S N 2.456 118.158 115.700 0.003 0.000 2.820 57 S HA 0.320 4.790 4.470 0.001 0.000 0.265 57 S C 1.265 175.900 174.600 0.058 0.000 1.043 57 S CA -0.007 58.215 58.200 0.037 0.000 1.245 57 S CB 0.440 63.672 63.200 0.054 0.000 1.187 57 S HN 0.455 nan 8.310 nan 0.000 0.673 58 A N 1.391 124.245 122.820 0.057 0.000 1.970 58 A HA 0.761 5.082 4.320 0.001 0.000 0.216 58 A C 1.161 178.797 177.584 0.087 0.000 1.170 58 A CA 0.910 53.033 52.037 0.144 0.000 0.645 58 A CB -0.409 18.716 19.000 0.208 0.000 0.816 58 A HN 1.026 nan 8.150 nan 0.000 0.447 59 A N -0.135 122.704 122.820 0.032 0.000 2.401 59 A HA 0.619 4.940 4.320 0.001 0.000 0.310 59 A C 0.396 177.967 177.584 -0.022 0.000 1.075 59 A CA 0.089 52.120 52.037 -0.011 0.000 0.746 59 A CB 0.725 19.713 19.000 -0.020 0.000 1.277 59 A HN 0.865 nan 8.150 nan 0.000 0.425 60 S N 1.210 116.887 115.700 -0.039 0.000 2.580 60 S HA 0.140 4.610 4.470 0.001 0.000 0.266 60 S C 1.026 175.587 174.600 -0.066 0.000 1.354 60 S CA 0.114 58.279 58.200 -0.059 0.000 1.008 60 S CB 0.386 63.547 63.200 -0.065 0.000 0.898 60 S HN 0.721 nan 8.310 nan 0.000 0.555 61 R N 1.062 121.518 120.500 -0.074 0.000 2.091 61 R HA -0.111 4.229 4.340 0.001 0.000 0.238 61 R C 2.653 178.902 176.300 -0.086 0.000 1.136 61 R CA 1.513 57.566 56.100 -0.079 0.000 0.959 61 R CB -1.046 29.212 30.300 -0.072 0.000 0.856 61 R HN 0.837 nan 8.270 nan 0.000 0.437 62 A N 1.056 123.831 122.820 -0.075 0.000 1.902 62 A HA -0.227 4.093 4.320 0.001 0.000 0.217 62 A C 2.339 179.879 177.584 -0.074 0.000 1.181 62 A CA 2.133 54.128 52.037 -0.070 0.000 0.623 62 A CB -0.879 18.086 19.000 -0.057 0.000 0.818 62 A HN 0.511 nan 8.150 nan 0.000 0.443 63 E N -0.407 119.751 120.200 -0.070 0.000 2.072 63 E HA -0.059 4.291 4.350 0.001 0.000 0.191 63 E C 1.989 178.539 176.600 -0.084 0.000 0.985 63 E CA 1.475 57.835 56.400 -0.066 0.000 0.801 63 E CB -0.896 28.770 29.700 -0.057 0.000 0.750 63 E HN 0.629 nan 8.360 nan 0.000 0.452 64 L N 0.359 121.522 121.223 -0.100 0.000 2.017 64 L HA -0.090 4.250 4.340 0.001 0.000 0.208 64 L C 2.657 179.400 176.870 -0.212 0.000 1.073 64 L CA 1.817 56.567 54.840 -0.150 0.000 0.745 64 L CB -0.456 41.517 42.059 -0.143 0.000 0.894 64 L HN 0.224 nan 8.230 nan 0.000 0.432 65 V N 0.346 120.150 119.914 -0.183 0.000 2.343 65 V HA -0.229 3.892 4.120 0.001 0.000 0.247 65 V C 2.641 178.650 176.094 -0.143 0.000 1.051 65 V CA 1.802 63.987 62.300 -0.191 0.000 1.036 65 V CB -1.619 30.113 31.823 -0.151 0.000 0.654 65 V HN 0.666 nan 8.190 nan 0.000 0.451 66 G N -1.148 107.589 108.800 -0.105 0.000 2.476 66 G HA2 -0.313 3.647 3.960 0.001 0.000 0.218 66 G HA3 -0.313 3.647 3.960 0.001 0.000 0.218 66 G C 1.493 176.348 174.900 -0.075 0.000 1.164 66 G CA 0.984 46.039 45.100 -0.074 0.000 0.768 66 G HN 0.544 nan 8.290 nan 0.000 0.560 67 Q N -0.338 119.402 119.800 -0.101 0.000 2.084 67 Q HA 0.025 4.366 4.340 0.001 0.000 0.202 67 Q C 2.721 178.657 176.000 -0.107 0.000 0.978 67 Q CA 0.984 56.734 55.803 -0.089 0.000 0.844 67 Q CB -0.243 28.436 28.738 -0.098 0.000 0.898 67 Q HN 0.462 nan 8.270 nan 0.000 0.426 68 L N 0.302 121.403 121.223 -0.205 0.000 2.056 68 L HA -0.227 4.114 4.340 0.001 0.000 0.207 68 L C 2.468 179.387 176.870 0.082 0.000 1.078 68 L CA 1.221 55.967 54.840 -0.157 0.000 0.749 68 L CB -0.404 41.402 42.059 -0.423 0.000 0.901 68 L HN 0.271 nan 8.230 nan 0.000 0.433 69 Q N -0.232 119.568 119.800 -0.001 0.000 2.096 69 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 69 Q C 2.360 178.371 176.000 0.019 0.000 0.982 69 Q CA 1.478 57.292 55.803 0.020 0.000 0.850 69 Q CB -0.101 28.626 28.738 -0.018 0.000 0.901 69 Q HN 0.419 nan 8.270 nan 0.000 0.422 70 R N 0.137 120.642 120.500 0.009 0.000 2.148 70 R HA -0.060 4.280 4.340 0.001 0.000 0.227 70 R C 1.974 178.289 176.300 0.025 0.000 1.103 70 R CA 0.745 56.851 56.100 0.010 0.000 0.983 70 R CB -0.108 30.195 30.300 0.005 0.000 0.874 70 R HN 0.268 nan 8.270 nan 0.000 0.451 71 L N -0.843 120.419 121.223 0.064 0.000 2.552 71 L HA 0.080 4.421 4.340 0.001 0.000 0.227 71 L C 1.325 178.161 176.870 -0.056 0.000 1.146 71 L CA 0.719 55.601 54.840 0.069 0.000 0.858 71 L CB 0.185 42.375 42.059 0.218 0.000 0.969 71 L HN 0.479 nan 8.230 nan 0.000 0.451 72 G N -1.197 107.566 108.800 -0.060 0.000 2.211 72 G HA2 -0.238 3.722 3.960 0.001 0.000 0.201 72 G HA3 -0.238 3.722 3.960 0.001 0.000 0.201 72 G C 0.163 174.946 174.900 -0.195 0.000 0.997 72 G CA -0.699 44.308 45.100 -0.154 0.000 0.652 72 G HN 0.090 nan 8.290 nan 0.000 0.500 73 F N 1.793 121.714 119.950 -0.047 0.000 2.506 73 F HA 0.428 4.956 4.527 0.001 0.000 0.351 73 F C 0.852 176.627 175.800 -0.042 0.000 1.136 73 F CA 0.169 58.140 58.000 -0.048 0.000 1.298 73 F CB 0.678 39.617 39.000 -0.101 0.000 1.145 73 F HN -0.001 nan 8.300 nan 0.000 0.593 74 D N 4.447 124.955 120.400 0.180 0.000 2.441 74 D HA 0.341 4.981 4.640 0.001 0.000 0.221 74 D C -0.966 175.421 176.300 0.145 0.000 1.156 74 D CA 0.080 54.151 54.000 0.118 0.000 0.896 74 D CB -0.018 40.842 40.800 0.101 0.000 1.028 74 D HN 0.469 nan 8.370 nan 0.000 0.509 75 I N 2.014 122.620 120.570 0.059 0.000 2.680 75 I HA 0.273 4.444 4.170 0.001 0.000 0.291 75 I C -1.151 174.939 176.117 -0.044 0.000 1.244 75 I CA -0.257 61.024 61.300 -0.031 0.000 1.042 75 I CB 1.663 39.467 38.000 -0.327 0.000 1.277 75 I HN 0.302 nan 8.210 nan 0.000 0.423 76 S N 4.060 119.752 115.700 -0.012 0.000 2.600 76 S HA 0.476 4.947 4.470 0.001 0.000 0.300 76 S C 0.563 175.142 174.600 -0.035 0.000 1.087 76 S CA -0.730 57.457 58.200 -0.022 0.000 0.965 76 S CB 2.031 65.234 63.200 0.005 0.000 1.089 76 S HN 0.741 nan 8.310 nan 0.000 0.496 77 E N 0.853 121.026 120.200 -0.045 0.000 2.130 77 E HA -0.233 4.117 4.350 0.001 0.000 0.196 77 E C 1.732 178.321 176.600 -0.018 0.000 0.998 77 E CA 1.629 58.002 56.400 -0.046 0.000 0.806 77 E CB -0.247 29.425 29.700 -0.046 0.000 0.738 77 E HN 0.724 nan 8.360 nan 0.000 0.459 78 Q N 0.249 120.046 119.800 -0.005 0.000 2.364 78 Q HA -0.159 4.182 4.340 0.001 0.000 0.209 78 Q C 1.172 177.187 176.000 0.025 0.000 0.977 78 Q CA 0.910 56.715 55.803 0.003 0.000 0.885 78 Q CB -0.011 28.729 28.738 0.003 0.000 0.941 78 Q HN 0.352 nan 8.270 nan 0.000 0.464 79 E N -0.013 120.227 120.200 0.067 0.000 2.479 79 E HA 0.076 4.427 4.350 0.001 0.000 0.193 79 E C -0.602 176.124 176.600 0.210 0.000 1.049 79 E CA -0.113 56.375 56.400 0.147 0.000 0.870 79 E CB 0.841 30.711 29.700 0.282 0.000 0.944 79 E HN -0.012 nan 8.360 nan 0.000 0.492 80 V N 1.456 121.432 119.914 0.103 0.000 2.409 80 V HA 0.190 4.311 4.120 0.001 0.000 0.291 80 V C 0.023 176.120 176.094 0.006 0.000 1.020 80 V CA -0.676 61.674 62.300 0.084 0.000 0.848 80 V CB 1.806 33.629 31.823 -0.000 0.000 0.990 80 V HN -0.032 nan 8.190 nan 0.000 0.430 81 T N 4.984 119.520 114.554 -0.030 0.000 2.733 81 T HA 0.734 5.084 4.350 0.001 0.000 0.294 81 T C 0.080 174.763 174.700 -0.027 0.000 0.956 81 T CA -0.076 61.933 62.100 -0.152 0.000 0.987 81 T CB 1.173 69.806 68.868 -0.391 0.000 0.920 81 T HN 0.959 nan 8.240 nan 0.000 0.470 82 A N 5.080 127.971 122.820 0.118 0.000 2.527 82 A HA 0.817 5.138 4.320 0.001 0.000 0.293 82 A C -2.255 175.549 177.584 0.366 0.000 1.117 82 A CA -1.723 50.492 52.037 0.297 0.000 0.723 82 A CB 1.250 20.310 19.000 0.100 0.000 1.313 82 A HN 0.462 nan 8.150 nan 0.000 0.411 83 P HA 0.024 nan 4.420 nan 0.000 0.218 83 P C 1.675 179.018 177.300 0.071 0.000 1.152 83 P CA 1.959 65.112 63.100 0.087 0.000 0.826 83 P CB 0.118 31.736 31.700 -0.136 0.000 0.790 84 A N 0.900 123.726 122.820 0.010 0.000 1.896 84 A HA -0.191 4.130 4.320 0.001 0.000 0.220 84 A C -0.045 177.435 177.584 -0.172 0.000 1.206 84 A CA 2.570 54.528 52.037 -0.132 0.000 0.647 84 A CB -2.438 16.364 19.000 -0.330 0.000 0.828 84 A HN 0.213 nan 8.150 nan 0.000 0.455 85 P HA -0.080 nan 4.420 nan 0.000 0.217 85 P C 1.681 178.979 177.300 -0.003 0.000 1.150 85 P CA 1.865 64.919 63.100 -0.077 0.000 0.832 85 P CB -0.166 31.503 31.700 -0.052 0.000 0.787 86 A N 0.100 122.956 122.820 0.059 0.000 1.902 86 A HA -0.083 4.238 4.320 0.001 0.000 0.217 86 A C 2.337 179.970 177.584 0.082 0.000 1.181 86 A CA 2.038 54.131 52.037 0.093 0.000 0.623 86 A CB -1.579 17.536 19.000 0.192 0.000 0.818 86 A HN 0.191 nan 8.150 nan 0.000 0.443 87 A N -0.927 121.948 122.820 0.092 0.000 1.902 87 A HA -0.176 4.144 4.320 0.001 0.000 0.217 87 A C 2.306 179.976 177.584 0.143 0.000 1.181 87 A CA 1.672 53.788 52.037 0.132 0.000 0.623 87 A CB -1.317 17.815 19.000 0.220 0.000 0.818 87 A HN 0.593 nan 8.150 nan 0.000 0.443 88 C N -1.431 117.935 119.300 0.110 0.000 2.413 88 C HA -0.121 4.339 4.460 0.001 0.000 0.276 88 C C 3.149 178.179 174.990 0.066 0.000 1.248 88 C CA 1.437 60.511 59.018 0.094 0.000 1.742 88 C CB -1.268 26.465 27.740 -0.011 0.000 2.017 88 C HN 0.764 nan 8.230 nan 0.000 0.481 89 Q N 0.206 120.032 119.800 0.044 0.000 2.096 89 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 89 Q C 1.837 177.864 176.000 0.045 0.000 0.982 89 Q CA 1.989 57.815 55.803 0.037 0.000 0.850 89 Q CB -0.472 28.285 28.738 0.031 0.000 0.901 89 Q HN 0.824 nan 8.270 nan 0.000 0.422 90 I N -0.153 120.451 120.570 0.056 0.000 2.286 90 I HA -0.181 3.989 4.170 0.001 0.000 0.245 90 I C 2.427 178.576 176.117 0.053 0.000 1.104 90 I CA 1.127 62.459 61.300 0.053 0.000 1.397 90 I CB -0.191 37.844 38.000 0.058 0.000 1.072 90 I HN 0.288 nan 8.210 nan 0.000 0.417 91 L N 0.547 121.811 121.223 0.068 0.000 2.046 91 L HA -0.255 4.085 4.340 0.001 0.000 0.208 91 L C 2.604 179.504 176.870 0.050 0.000 1.077 91 L CA 1.515 56.394 54.840 0.064 0.000 0.747 91 L CB -0.655 41.457 42.059 0.089 0.000 0.896 91 L HN 0.219 nan 8.230 nan 0.000 0.432 92 K N 0.714 121.144 120.400 0.050 0.000 2.026 92 K HA -0.220 4.100 4.320 0.001 0.000 0.208 92 K C 1.928 178.546 176.600 0.029 0.000 1.048 92 K CA 1.744 58.054 56.287 0.037 0.000 0.929 92 K CB -0.011 32.509 32.500 0.033 0.000 0.713 92 K HN 0.286 nan 8.250 nan 0.000 0.439 93 E N -0.200 120.017 120.200 0.030 0.000 2.204 93 E HA -0.133 4.217 4.350 0.001 0.000 0.195 93 E C 1.593 178.207 176.600 0.023 0.000 0.990 93 E CA 0.909 57.324 56.400 0.025 0.000 0.821 93 E CB 0.143 29.858 29.700 0.026 0.000 0.750 93 E HN 0.232 nan 8.360 nan 0.000 0.477 94 R N -0.700 119.816 120.500 0.026 0.000 2.432 94 R HA 0.135 4.475 4.340 0.001 0.000 0.260 94 R C 0.612 176.924 176.300 0.021 0.000 0.935 94 R CA 0.458 56.572 56.100 0.023 0.000 1.080 94 R CB 0.991 31.306 30.300 0.025 0.000 1.155 94 R HN 0.185 nan 8.270 nan 0.000 0.531 95 G N 2.043 110.856 108.800 0.022 0.000 2.221 95 G HA2 -0.275 3.685 3.960 0.001 0.000 0.265 95 G HA3 -0.275 3.685 3.960 0.001 0.000 0.265 95 G C 0.006 174.919 174.900 0.021 0.000 1.041 95 G CA 0.084 45.195 45.100 0.020 0.000 0.807 95 G HN 0.181 nan 8.290 nan 0.000 0.502 96 L N -0.551 120.688 121.223 0.026 0.000 2.326 96 L HA 0.591 4.931 4.340 0.001 0.000 0.278 96 L C 0.964 177.849 176.870 0.026 0.000 1.092 96 L CA -0.622 54.233 54.840 0.025 0.000 0.810 96 L CB 1.123 43.199 42.059 0.029 0.000 1.153 96 L HN 0.146 nan 8.230 nan 0.000 0.439 97 R N 3.946 124.458 120.500 0.019 0.000 2.388 97 R HA 0.381 4.722 4.340 0.001 0.000 0.314 97 R C -2.582 173.723 176.300 0.008 0.000 0.959 97 R CA -1.633 54.476 56.100 0.015 0.000 0.851 97 R CB 1.626 31.935 30.300 0.015 0.000 1.168 97 R HN 0.311 nan 8.270 nan 0.000 0.472 98 P HA 0.028 nan 4.420 nan 0.000 0.288 98 P C -1.350 175.929 177.300 -0.036 0.000 1.267 98 P CA -0.550 62.525 63.100 -0.041 0.000 0.815 98 P CB 0.780 32.398 31.700 -0.137 0.000 0.989 99 Y N 3.893 124.142 120.300 -0.086 0.000 2.393 99 Y HA 0.281 4.831 4.550 0.001 0.000 0.338 99 Y C -0.373 175.453 175.900 -0.123 0.000 1.029 99 Y CA -0.128 57.920 58.100 -0.086 0.000 1.239 99 Y CB 0.192 38.620 38.460 -0.054 0.000 1.170 99 Y HN 0.189 nan 8.280 nan 0.000 0.515 100 L N 8.446 129.271 121.223 -0.663 0.000 2.259 100 L HA 0.220 4.560 4.340 0.001 0.000 0.288 100 L C -0.740 175.855 176.870 -0.457 0.000 1.051 100 L CA -0.706 53.830 54.840 -0.507 0.000 0.824 100 L CB 0.731 42.483 42.059 -0.512 0.000 1.206 100 L HN 0.585 nan 8.230 nan 0.000 0.429 101 L N 7.432 128.552 121.223 -0.171 0.000 2.397 101 L HA 0.515 4.855 4.340 0.001 0.000 0.263 101 L C -0.227 176.528 176.870 -0.191 0.000 1.136 101 L CA 0.010 54.813 54.840 -0.062 0.000 1.019 101 L CB -0.157 42.012 42.059 0.184 0.000 1.352 101 L HN 0.465 nan 8.230 nan 0.000 0.420 102 I N -1.859 118.567 120.570 -0.239 0.000 3.095 102 I HA 0.471 4.641 4.170 0.001 0.000 0.310 102 I C -0.655 175.378 176.117 -0.140 0.000 1.196 102 I CA -1.023 60.161 61.300 -0.193 0.000 0.985 102 I CB 1.748 39.689 38.000 -0.098 0.000 1.250 102 I HN 0.236 nan 8.210 nan 0.000 0.446 103 H N 1.861 120.821 119.070 -0.183 0.000 2.690 103 H HA 0.121 4.677 4.556 0.001 0.000 0.365 103 H C 0.070 175.352 175.328 -0.076 0.000 1.142 103 H CA -0.253 55.718 56.048 -0.129 0.000 1.417 103 H CB 1.250 30.957 29.762 -0.092 0.000 1.446 103 H HN 0.681 nan 8.280 nan 0.000 0.599 104 D N 2.706 123.118 120.400 0.019 0.000 2.218 104 D HA -0.106 4.534 4.640 0.001 0.000 0.204 104 D C 2.033 178.289 176.300 -0.074 0.000 0.976 104 D CA 1.082 55.054 54.000 -0.047 0.000 0.853 104 D CB -0.218 40.543 40.800 -0.065 0.000 0.939 104 D HN 0.846 nan 8.370 nan 0.000 0.481 105 G N 0.538 109.244 108.800 -0.157 0.000 2.509 105 G HA2 -0.147 3.814 3.960 0.001 0.000 0.218 105 G HA3 -0.147 3.814 3.960 0.001 0.000 0.218 105 G C 1.527 176.401 174.900 -0.043 0.000 1.124 105 G CA 0.157 45.182 45.100 -0.124 0.000 0.776 105 G HN 0.264 nan 8.290 nan 0.000 0.547 106 V N -0.420 119.501 119.914 0.013 0.000 3.621 106 V HA 0.268 4.389 4.120 0.001 0.000 0.285 106 V C 2.442 178.601 176.094 0.109 0.000 1.346 106 V CA 0.361 62.692 62.300 0.053 0.000 1.104 106 V CB -0.147 31.740 31.823 0.106 0.000 0.913 106 V HN 0.363 nan 8.190 nan 0.000 0.432 107 R N 0.806 121.363 120.500 0.095 0.000 2.105 107 R HA -0.170 4.170 4.340 0.001 0.000 0.239 107 R C 2.553 178.924 176.300 0.118 0.000 1.135 107 R CA 1.945 58.126 56.100 0.135 0.000 0.967 107 R CB -0.301 30.026 30.300 0.044 0.000 0.861 107 R HN 0.712 nan 8.270 nan 0.000 0.442 108 S N 0.436 116.156 115.700 0.034 0.000 2.402 108 S HA -0.180 4.290 4.470 0.001 0.000 0.233 108 S C 1.544 176.114 174.600 -0.051 0.000 1.030 108 S CA 1.335 59.531 58.200 -0.007 0.000 1.003 108 S CB -0.263 62.920 63.200 -0.029 0.000 0.813 108 S HN 0.351 nan 8.310 nan 0.000 0.477 109 E N 0.533 120.661 120.200 -0.121 0.000 2.265 109 E HA -0.024 4.326 4.350 0.001 0.000 0.196 109 E C 0.706 177.026 176.600 -0.466 0.000 0.996 109 E CA 0.834 57.034 56.400 -0.333 0.000 0.832 109 E CB -0.285 29.103 29.700 -0.519 0.000 0.756 109 E HN 0.817 nan 8.360 nan 0.000 0.491 110 F N 0.201 120.137 119.950 -0.024 0.000 2.647 110 F HA 0.146 4.673 4.527 0.001 0.000 0.300 110 F C 1.292 177.078 175.800 -0.024 0.000 1.106 110 F CA -0.405 57.581 58.000 -0.023 0.000 1.313 110 F CB 0.481 39.462 39.000 -0.031 0.000 1.007 110 F HN -0.222 nan 8.300 nan 0.000 0.536 111 D N 0.144 120.591 120.400 0.078 0.000 2.265 111 D HA -0.131 4.510 4.640 0.001 0.000 0.208 111 D C 1.708 178.030 176.300 0.037 0.000 0.977 111 D CA 1.259 55.286 54.000 0.045 0.000 0.871 111 D CB 0.071 40.877 40.800 0.009 0.000 0.925 111 D HN 0.240 nan 8.370 nan 0.000 0.485 112 Q N -0.307 119.514 119.800 0.036 0.000 2.172 112 Q HA 0.155 4.495 4.340 0.001 0.000 0.217 112 Q C -0.191 175.837 176.000 0.047 0.000 0.832 112 Q CA -0.163 55.657 55.803 0.028 0.000 1.010 112 Q CB 1.454 30.197 28.738 0.009 0.000 1.133 112 Q HN 0.238 nan 8.270 nan 0.000 0.489 113 I N 1.103 121.721 120.570 0.080 0.000 2.412 113 I HA 0.212 4.382 4.170 0.001 0.000 0.296 113 I C 0.380 176.530 176.117 0.056 0.000 0.987 113 I CA -0.848 60.504 61.300 0.087 0.000 1.180 113 I CB 1.068 39.163 38.000 0.158 0.000 1.340 113 I HN 0.034 nan 8.210 nan 0.000 0.455 114 D N 2.578 123.001 120.400 0.038 0.000 2.339 114 D HA 0.345 4.985 4.640 0.001 0.000 0.256 114 D C 1.057 177.364 176.300 0.012 0.000 1.214 114 D CA 0.031 54.044 54.000 0.021 0.000 0.877 114 D CB 0.475 41.286 40.800 0.018 0.000 1.111 114 D HN 0.774 nan 8.370 nan 0.000 0.478 115 T N -2.204 112.349 114.554 -0.002 0.000 3.069 115 T HA 0.225 4.575 4.350 0.001 0.000 0.252 115 T C 1.232 175.930 174.700 -0.003 0.000 1.053 115 T CA 0.505 62.592 62.100 -0.022 0.000 0.964 115 T CB -0.318 68.510 68.868 -0.067 0.000 1.005 115 T HN 0.638 nan 8.240 nan 0.000 0.532 116 S N 1.287 116.990 115.700 0.004 0.000 2.564 116 S HA 0.401 4.871 4.470 0.001 0.000 0.278 116 S C 0.775 175.384 174.600 0.015 0.000 1.333 116 S CA 0.226 58.432 58.200 0.010 0.000 1.048 116 S CB -0.676 62.529 63.200 0.008 0.000 0.900 116 S HN 1.471 nan 8.310 nan 0.000 0.505 117 N N 0.634 119.345 118.700 0.018 0.000 2.708 117 N HA -0.088 4.652 4.740 0.001 0.000 0.255 117 N C -2.065 173.456 175.510 0.017 0.000 1.046 117 N CA 0.589 53.647 53.050 0.015 0.000 0.715 117 N CB -2.507 35.985 38.487 0.008 0.000 0.895 117 N HN 0.826 nan 8.380 nan 0.000 0.545 118 P HA 0.220 nan 4.420 nan 0.000 0.271 118 P C 0.073 177.385 177.300 0.020 0.000 1.216 118 P CA 0.227 63.350 63.100 0.039 0.000 0.771 118 P CB 0.777 32.532 31.700 0.092 0.000 0.864 119 N N 1.631 120.340 118.700 0.016 0.000 2.204 119 N HA 0.105 4.846 4.740 0.001 0.000 0.219 119 N C -0.058 175.457 175.510 0.008 0.000 1.151 119 N CA -0.447 52.606 53.050 0.005 0.000 0.867 119 N CB -0.747 37.743 38.487 0.004 0.000 1.043 119 N HN 0.516 nan 8.380 nan 0.000 0.516 120 C N -2.988 116.323 119.300 0.019 0.000 3.284 120 C HA 0.818 5.278 4.460 0.001 0.000 0.348 120 C C -1.107 173.911 174.990 0.046 0.000 1.448 120 C CA -0.931 58.100 59.018 0.022 0.000 1.223 120 C CB 1.093 28.846 27.740 0.022 0.000 1.588 120 C HN -0.099 nan 8.230 nan 0.000 0.451 121 V N 1.071 121.016 119.914 0.052 0.000 2.656 121 V HA 0.693 4.813 4.120 0.001 0.000 0.307 121 V C -0.531 175.595 176.094 0.053 0.000 1.051 121 V CA -0.352 62.004 62.300 0.093 0.000 0.893 121 V CB 1.778 33.666 31.823 0.109 0.000 0.999 121 V HN 0.849 nan 8.190 nan 0.000 0.426 122 V N 6.073 125.992 119.914 0.009 0.000 2.384 122 V HA 0.517 4.637 4.120 0.001 0.000 0.287 122 V C -0.235 175.855 176.094 -0.007 0.000 1.020 122 V CA -0.433 61.845 62.300 -0.037 0.000 0.850 122 V CB 1.676 33.393 31.823 -0.176 0.000 0.987 122 V HN 0.736 nan 8.190 nan 0.000 0.436 123 I N 4.586 125.193 120.570 0.061 0.000 2.441 123 I HA 0.852 5.023 4.170 0.001 0.000 0.295 123 I C 0.107 176.293 176.117 0.115 0.000 0.994 123 I CA -0.114 61.261 61.300 0.126 0.000 1.144 123 I CB 1.533 39.663 38.000 0.218 0.000 1.314 123 I HN 0.747 nan 8.210 nan 0.000 0.445 124 A N 4.645 127.521 122.820 0.093 0.000 2.507 124 A HA 0.401 4.721 4.320 0.001 0.000 0.284 124 A C -1.217 176.417 177.584 0.084 0.000 1.281 124 A CA -0.562 51.523 52.037 0.080 0.000 0.744 124 A CB 0.951 19.983 19.000 0.054 0.000 1.332 124 A HN 0.650 nan 8.150 nan 0.000 0.454 125 D N 0.492 120.932 120.400 0.066 0.000 2.441 125 D HA 0.434 5.075 4.640 0.001 0.000 0.243 125 D C 0.830 177.035 176.300 -0.158 0.000 1.257 125 D CA 0.630 54.682 54.000 0.086 0.000 1.027 125 D CB 0.387 41.248 40.800 0.102 0.000 1.084 125 D HN 0.567 nan 8.370 nan 0.000 0.514 126 A N 2.979 125.466 122.820 -0.554 0.000 2.147 126 A HA 0.469 4.789 4.320 0.001 0.000 0.211 126 A C 1.742 178.779 177.584 -0.911 0.000 1.160 126 A CA 0.731 52.191 52.037 -0.961 0.000 0.781 126 A CB -0.472 17.495 19.000 -1.721 0.000 0.842 126 A HN 0.766 nan 8.150 nan 0.000 0.475 127 G N 0.317 108.805 108.800 -0.522 0.000 2.660 127 G HA2 -0.410 3.550 3.960 0.001 0.000 0.321 127 G HA3 -0.410 3.550 3.960 0.001 0.000 0.321 127 G C 0.850 175.610 174.900 -0.234 0.000 1.246 127 G CA 0.614 45.551 45.100 -0.270 0.000 1.000 127 G HN 0.341 nan 8.290 nan 0.000 0.550 128 E N 0.703 120.782 120.200 -0.203 0.000 2.209 128 E HA -0.067 4.283 4.350 0.001 0.000 0.196 128 E C 2.807 179.355 176.600 -0.087 0.000 0.993 128 E CA 1.318 57.677 56.400 -0.067 0.000 0.819 128 E CB -0.428 29.282 29.700 0.017 0.000 0.745 128 E HN 0.375 nan 8.360 nan 0.000 0.477 129 S N 0.455 116.024 115.700 -0.218 0.000 2.555 129 S HA -0.020 4.450 4.470 0.001 0.000 0.230 129 S C 0.590 175.057 174.600 -0.222 0.000 0.978 129 S CA -0.018 58.063 58.200 -0.197 0.000 0.934 129 S CB -0.215 62.851 63.200 -0.223 0.000 0.766 129 S HN 0.125 nan 8.310 nan 0.000 0.533 130 F N 3.797 123.616 119.950 -0.217 0.000 2.730 130 F HA 0.140 4.667 4.527 0.000 0.000 0.333 130 F C 1.363 177.113 175.800 -0.083 0.000 1.215 130 F CA -1.152 56.678 58.000 -0.284 0.000 1.388 130 F CB -1.507 37.013 39.000 -0.799 0.000 1.418 130 F HN 0.039 nan 8.300 nan 0.000 0.576 131 S N -1.385 114.396 115.700 0.135 0.000 2.589 131 S HA -0.055 4.416 4.470 0.001 0.000 0.265 131 S C 1.195 175.920 174.600 0.208 0.000 1.342 131 S CA -0.538 57.757 58.200 0.159 0.000 1.005 131 S CB 0.506 63.776 63.200 0.117 0.000 0.909 131 S HN 0.464 nan 8.310 nan 0.000 0.555 132 Y N 1.865 122.227 120.300 0.102 0.000 2.145 132 Y HA -0.112 4.439 4.550 0.001 0.000 0.286 132 Y C 3.134 179.089 175.900 0.091 0.000 1.145 132 Y CA 2.863 61.018 58.100 0.092 0.000 1.148 132 Y CB -1.330 37.168 38.460 0.064 0.000 0.981 132 Y HN 0.869 nan 8.280 nan 0.000 0.507 133 Q N 0.746 120.636 119.800 0.150 0.000 2.029 133 Q HA -0.295 4.045 4.340 0.001 0.000 0.209 133 Q C 1.941 177.954 176.000 0.022 0.000 0.999 133 Q CA 2.274 58.116 55.803 0.065 0.000 0.857 133 Q CB -1.356 27.448 28.738 0.110 0.000 0.926 133 Q HN 0.677 nan 8.270 nan 0.000 0.415 134 N N -0.324 118.423 118.700 0.078 0.000 2.120 134 N HA -0.061 4.680 4.740 0.001 0.000 0.188 134 N C 1.765 177.345 175.510 0.117 0.000 1.024 134 N CA 1.699 54.830 53.050 0.136 0.000 0.852 134 N CB -0.178 38.388 38.487 0.133 0.000 1.003 134 N HN 0.454 nan 8.380 nan 0.000 0.424 135 M N 0.457 120.105 119.600 0.080 0.000 2.132 135 M HA -0.081 4.400 4.480 0.001 0.000 0.263 135 M C 1.671 177.937 176.300 -0.055 0.000 1.065 135 M CA 1.109 56.448 55.300 0.065 0.000 1.122 135 M CB -1.116 31.529 32.600 0.076 0.000 1.365 135 M HN 0.117 nan 8.290 nan 0.000 0.411 136 N N 0.825 119.389 118.700 -0.227 0.000 2.166 136 N HA -0.135 4.606 4.740 0.001 0.000 0.186 136 N C 1.299 176.772 175.510 -0.063 0.000 1.019 136 N CA 1.249 54.176 53.050 -0.204 0.000 0.856 136 N CB -0.070 38.154 38.487 -0.439 0.000 0.993 136 N HN 0.234 nan 8.380 nan 0.000 0.426 137 N N 0.332 118.960 118.700 -0.120 0.000 2.120 137 N HA -0.087 4.654 4.740 0.001 0.000 0.188 137 N C 1.531 176.743 175.510 -0.496 0.000 1.024 137 N CA 1.275 54.185 53.050 -0.234 0.000 0.852 137 N CB -0.691 37.704 38.487 -0.153 0.000 1.003 137 N HN 0.335 nan 8.380 nan 0.000 0.424 138 A N 0.685 123.203 122.820 -0.502 0.000 1.908 138 A HA -0.159 4.162 4.320 0.001 0.000 0.218 138 A C 2.126 179.604 177.584 -0.177 0.000 1.181 138 A CA 1.153 52.912 52.037 -0.464 0.000 0.627 138 A CB -1.004 17.966 19.000 -0.051 0.000 0.818 138 A HN 0.313 nan 8.150 nan 0.000 0.445 139 F N 0.805 120.637 119.950 -0.198 0.000 2.095 139 F HA -0.205 4.322 4.527 0.001 0.000 0.298 139 F C 2.395 178.110 175.800 -0.143 0.000 1.104 139 F CA 2.259 60.176 58.000 -0.138 0.000 1.232 139 F CB -0.583 38.341 39.000 -0.126 0.000 0.987 139 F HN 0.336 nan 8.300 nan 0.000 0.475 140 Q N -0.348 119.241 119.800 -0.352 0.000 2.167 140 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 140 Q C 2.376 178.174 176.000 -0.337 0.000 0.970 140 Q CA 1.570 57.118 55.803 -0.425 0.000 0.855 140 Q CB -0.344 28.259 28.738 -0.225 0.000 0.911 140 Q HN 0.364 nan 8.270 nan 0.000 0.438 141 V N 1.176 120.908 119.914 -0.303 0.000 2.295 141 V HA -0.270 3.851 4.120 0.001 0.000 0.246 141 V C 2.166 178.143 176.094 -0.195 0.000 1.049 141 V CA 1.595 63.755 62.300 -0.235 0.000 1.024 141 V CB -0.427 31.239 31.823 -0.261 0.000 0.648 141 V HN 0.343 nan 8.190 nan 0.000 0.447 142 L N -1.163 119.939 121.223 -0.203 0.000 2.093 142 L HA -0.165 4.175 4.340 0.001 0.000 0.208 142 L C 2.475 179.233 176.870 -0.187 0.000 1.085 142 L CA 1.148 55.901 54.840 -0.145 0.000 0.755 142 L CB -0.442 41.569 42.059 -0.080 0.000 0.904 142 L HN 0.290 nan 8.230 nan 0.000 0.435 143 M N -0.933 118.470 119.600 -0.327 0.000 2.476 143 M HA -0.088 4.393 4.480 0.001 0.000 0.262 143 M C 1.641 177.814 176.300 -0.212 0.000 1.079 143 M CA 1.197 56.302 55.300 -0.326 0.000 1.104 143 M CB -0.681 31.577 32.600 -0.570 0.000 1.409 143 M HN 0.145 nan 8.290 nan 0.000 0.467 144 E N 0.098 120.187 120.200 -0.184 0.000 2.474 144 E HA 0.240 4.591 4.350 0.001 0.000 0.194 144 E C 0.401 176.948 176.600 -0.089 0.000 1.041 144 E CA 0.074 56.399 56.400 -0.125 0.000 0.874 144 E CB 0.311 29.941 29.700 -0.117 0.000 0.914 144 E HN 0.411 nan 8.360 nan 0.000 0.498 145 L N 1.025 122.196 121.223 -0.087 0.000 2.326 145 L HA 0.148 4.488 4.340 0.001 0.000 0.278 145 L C 1.933 178.775 176.870 -0.046 0.000 1.092 145 L CA -0.058 54.748 54.840 -0.058 0.000 0.810 145 L CB 1.089 43.118 42.059 -0.050 0.000 1.153 145 L HN 0.032 nan 8.230 nan 0.000 0.439 146 E N 2.915 123.095 120.200 -0.034 0.000 2.033 146 E HA -0.172 4.179 4.350 0.001 0.000 0.199 146 E C 1.107 177.695 176.600 -0.021 0.000 1.011 146 E CA 2.155 58.539 56.400 -0.026 0.000 0.815 146 E CB -0.467 29.222 29.700 -0.019 0.000 0.755 146 E HN 0.580 nan 8.360 nan 0.000 0.451 147 K N 2.033 122.423 120.400 -0.017 0.000 2.478 147 K HA 0.539 4.859 4.320 0.001 0.000 0.236 147 K C -2.786 173.808 176.600 -0.011 0.000 1.021 147 K CA -1.501 54.779 56.287 -0.011 0.000 1.010 147 K CB 0.688 33.185 32.500 -0.004 0.000 1.331 147 K HN 0.342 nan 8.250 nan 0.000 0.470 148 P HA 0.357 nan 4.420 nan 0.000 0.282 148 P C -0.658 176.643 177.300 0.002 0.000 1.274 148 P CA -0.380 62.712 63.100 -0.013 0.000 0.770 148 P CB 1.273 32.961 31.700 -0.022 0.000 0.867 149 V N 5.162 125.080 119.914 0.007 0.000 2.448 149 V HA 0.357 4.477 4.120 0.001 0.000 0.295 149 V C -0.145 175.964 176.094 0.025 0.000 1.025 149 V CA -0.699 61.611 62.300 0.017 0.000 0.859 149 V CB 1.770 33.603 31.823 0.018 0.000 0.988 149 V HN 0.386 nan 8.190 nan 0.000 0.431 150 L N 7.005 128.247 121.223 0.033 0.000 2.343 150 L HA 0.679 5.019 4.340 0.001 0.000 0.278 150 L C -0.788 176.108 176.870 0.043 0.000 0.996 150 L CA 0.105 54.972 54.840 0.045 0.000 0.831 150 L CB 1.258 43.349 42.059 0.054 0.000 1.232 150 L HN 0.559 nan 8.230 nan 0.000 0.413 151 I N 3.773 124.369 120.570 0.044 0.000 2.378 151 I HA 0.420 4.591 4.170 0.001 0.000 0.291 151 I C -0.140 176.005 176.117 0.048 0.000 0.992 151 I CA -0.303 61.022 61.300 0.041 0.000 1.154 151 I CB 1.889 39.914 38.000 0.042 0.000 1.315 151 I HN 0.637 nan 8.210 nan 0.000 0.448 152 S N 6.991 122.715 115.700 0.041 0.000 2.478 152 S HA 0.559 5.029 4.470 0.001 0.000 0.312 152 S C -0.455 174.155 174.600 0.016 0.000 1.094 152 S CA -0.702 57.527 58.200 0.048 0.000 1.081 152 S CB 0.803 64.033 63.200 0.050 0.000 1.007 152 S HN 0.455 nan 8.310 nan 0.000 0.475 153 L N 5.339 126.580 121.223 0.029 0.000 2.375 153 L HA 0.483 4.823 4.340 0.001 0.000 0.276 153 L C 1.112 177.951 176.870 -0.052 0.000 1.162 153 L CA -0.109 54.720 54.840 -0.019 0.000 0.991 153 L CB -0.847 41.232 42.059 0.034 0.000 1.315 153 L HN 1.042 nan 8.230 nan 0.000 0.431 154 G N 3.055 111.784 108.800 -0.119 0.000 2.795 154 G HA2 -0.243 3.718 3.960 0.001 0.000 0.664 154 G HA3 -0.243 3.718 3.960 0.001 0.000 0.664 154 G C -0.042 174.843 174.900 -0.026 0.000 1.381 154 G CA 0.030 45.069 45.100 -0.101 0.000 0.853 154 G HN 0.860 nan 8.290 nan 0.000 0.545 155 K N -0.596 119.795 120.400 -0.015 0.000 2.761 155 K HA 0.526 4.847 4.320 0.001 0.000 0.196 155 K C 0.787 177.396 176.600 0.014 0.000 1.134 155 K CA 0.115 56.409 56.287 0.013 0.000 1.082 155 K CB 0.638 33.141 32.500 0.004 0.000 0.768 155 K HN 1.407 nan 8.250 nan 0.000 0.475 156 G N 1.242 110.056 108.800 0.023 0.000 2.484 156 G HA2 -0.001 3.960 3.960 0.001 0.000 0.235 156 G HA3 -0.001 3.960 3.960 0.001 0.000 0.235 156 G C 0.278 175.183 174.900 0.008 0.000 1.282 156 G CA -0.481 44.623 45.100 0.008 0.000 0.857 156 G HN 0.281 nan 8.290 nan 0.000 0.571 157 R N 0.780 121.222 120.500 -0.097 0.000 2.062 157 R HA 0.071 4.411 4.340 0.001 0.000 0.226 157 R C 0.110 176.449 176.300 0.065 0.000 1.125 157 R CA 1.302 57.363 56.100 -0.065 0.000 0.966 157 R CB -0.078 30.116 30.300 -0.177 0.000 0.861 157 R HN 0.769 nan 8.270 nan 0.000 0.433 158 Y N -2.544 117.791 120.300 0.059 0.000 2.689 158 Y HA 0.483 5.034 4.550 0.001 0.000 0.333 158 Y C -1.167 174.786 175.900 0.088 0.000 1.208 158 Y CA -2.368 55.726 58.100 -0.010 0.000 1.055 158 Y CB 0.655 39.075 38.460 -0.066 0.000 1.304 158 Y HN 0.039 nan 8.280 nan 0.000 0.455 159 Y N -0.547 119.935 120.300 0.303 0.000 2.615 159 Y HA 0.964 5.514 4.550 0.001 0.000 0.341 159 Y C -0.831 175.178 175.900 0.182 0.000 1.089 159 Y CA -2.083 56.141 58.100 0.207 0.000 1.049 159 Y CB 1.144 39.669 38.460 0.107 0.000 1.296 159 Y HN 0.969 nan 8.280 nan 0.000 0.470 160 A N 1.380 124.391 122.820 0.317 0.000 2.354 160 A HA 0.868 5.188 4.320 0.001 0.000 0.269 160 A C -0.281 177.423 177.584 0.201 0.000 1.109 160 A CA 0.232 52.379 52.037 0.182 0.000 0.800 160 A CB -0.132 18.962 19.000 0.157 0.000 1.045 160 A HN 1.526 nan 8.150 nan 0.000 0.489 161 A N 0.836 123.723 122.820 0.111 0.000 2.530 161 A HA 0.688 5.008 4.320 0.001 0.000 0.288 161 A C 1.093 178.706 177.584 0.048 0.000 1.172 161 A CA 0.260 52.356 52.037 0.097 0.000 0.733 161 A CB -0.039 19.043 19.000 0.136 0.000 1.320 161 A HN 1.472 nan 8.150 nan 0.000 0.419 162 T N -1.417 113.159 114.554 0.038 0.000 2.881 162 T HA -0.128 4.222 4.350 0.001 0.000 0.270 162 T C 1.315 176.032 174.700 0.029 0.000 1.068 162 T CA 2.078 64.197 62.100 0.032 0.000 1.131 162 T CB -0.622 68.265 68.868 0.033 0.000 0.871 162 T HN 1.223 nan 8.240 nan 0.000 0.479 163 S N 0.395 116.112 115.700 0.029 0.000 2.634 163 S HA 0.593 5.064 4.470 0.001 0.000 0.221 163 S C 1.109 175.710 174.600 0.001 0.000 0.952 163 S CA -0.214 57.997 58.200 0.018 0.000 0.930 163 S CB -0.399 62.815 63.200 0.024 0.000 0.780 163 S HN 1.211 nan 8.310 nan 0.000 0.498 164 G N 1.067 109.866 108.800 -0.001 0.000 2.384 164 G HA2 -0.054 3.907 3.960 0.001 0.000 0.204 164 G HA3 -0.054 3.907 3.960 0.001 0.000 0.204 164 G C -1.014 173.858 174.900 -0.046 0.000 1.237 164 G CA -0.831 44.255 45.100 -0.023 0.000 1.060 164 G HN 0.375 nan 8.290 nan 0.000 0.514 165 L N 0.791 121.958 121.223 -0.093 0.000 2.380 165 L HA 0.578 4.918 4.340 0.001 0.000 0.273 165 L C 0.410 177.175 176.870 -0.176 0.000 1.138 165 L CA -0.264 54.487 54.840 -0.148 0.000 0.832 165 L CB 0.834 42.724 42.059 -0.283 0.000 1.124 165 L HN 0.482 nan 8.230 nan 0.000 0.454 166 M N 4.231 123.670 119.600 -0.268 0.000 2.395 166 M HA 0.400 4.881 4.480 0.001 0.000 0.307 166 M C -0.552 175.557 176.300 -0.318 0.000 1.091 166 M CA -0.761 54.341 55.300 -0.330 0.000 0.919 166 M CB 1.911 34.191 32.600 -0.534 0.000 1.662 166 M HN 0.352 nan 8.290 nan 0.000 0.440 167 L N 2.481 123.646 121.223 -0.097 0.000 2.513 167 L HA 0.029 4.370 4.340 0.001 0.000 0.272 167 L C 0.719 177.669 176.870 0.133 0.000 1.187 167 L CA 0.353 55.229 54.840 0.059 0.000 0.895 167 L CB -0.105 42.058 42.059 0.172 0.000 1.147 167 L HN 0.616 nan 8.230 nan 0.000 0.483 168 D N 1.723 122.246 120.400 0.206 0.000 2.530 168 D HA 0.085 4.726 4.640 0.001 0.000 0.282 168 D C 0.804 177.339 176.300 0.391 0.000 1.204 168 D CA -0.466 53.759 54.000 0.376 0.000 1.093 168 D CB 1.223 42.242 40.800 0.366 0.000 1.154 168 D HN 0.152 nan 8.370 nan 0.000 0.593 169 V N 0.366 120.489 119.914 0.348 0.000 2.427 169 V HA -0.005 4.115 4.120 0.001 0.000 0.248 169 V C 2.009 178.233 176.094 0.216 0.000 1.051 169 V CA 2.666 65.171 62.300 0.341 0.000 1.048 169 V CB -0.695 31.278 31.823 0.250 0.000 0.666 169 V HN 0.644 nan 8.190 nan 0.000 0.456 170 G N 0.267 109.149 108.800 0.137 0.000 2.491 170 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 170 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 170 G C -0.151 174.750 174.900 0.001 0.000 1.180 170 G CA 1.203 46.338 45.100 0.058 0.000 0.774 170 G HN 0.544 nan 8.290 nan 0.000 0.562 171 P HA -0.103 nan 4.420 nan 0.000 0.216 171 P C 1.111 178.202 177.300 -0.348 0.000 1.150 171 P CA 0.988 63.962 63.100 -0.210 0.000 0.837 171 P CB -0.132 31.392 31.700 -0.293 0.000 0.786 172 Y N -1.728 118.410 120.300 -0.270 0.000 2.314 172 Y HA -0.050 4.501 4.550 0.001 0.000 0.293 172 Y C 2.688 178.491 175.900 -0.162 0.000 1.129 172 Y CA 0.919 58.785 58.100 -0.389 0.000 1.201 172 Y CB -0.853 36.960 38.460 -1.077 0.000 0.999 172 Y HN -0.118 nan 8.280 nan 0.000 0.541 173 M N 0.242 119.877 119.600 0.058 0.000 2.065 173 M HA -0.274 4.207 4.480 0.001 0.000 0.259 173 M C 1.911 178.229 176.300 0.030 0.000 1.069 173 M CA 1.861 57.200 55.300 0.066 0.000 1.110 173 M CB -0.037 32.604 32.600 0.068 0.000 1.328 173 M HN 0.032 nan 8.290 nan 0.000 0.405 174 K N 0.572 120.964 120.400 -0.012 0.000 2.097 174 K HA -0.081 4.240 4.320 0.001 0.000 0.206 174 K C 2.042 178.641 176.600 -0.002 0.000 1.049 174 K CA 1.443 57.720 56.287 -0.016 0.000 0.933 174 K CB -0.788 31.677 32.500 -0.058 0.000 0.717 174 K HN 0.521 nan 8.250 nan 0.000 0.442 175 A N 1.747 124.537 122.820 -0.050 0.000 1.865 175 A HA -0.159 4.161 4.320 0.001 0.000 0.217 175 A C 2.353 179.963 177.584 0.043 0.000 1.191 175 A CA 1.456 53.477 52.037 -0.027 0.000 0.623 175 A CB -0.774 18.159 19.000 -0.112 0.000 0.826 175 A HN 0.196 nan 8.150 nan 0.000 0.444 176 L N -0.858 120.395 121.223 0.050 0.000 2.093 176 L HA -0.195 4.145 4.340 0.001 0.000 0.208 176 L C 2.624 179.553 176.870 0.100 0.000 1.085 176 L CA 1.529 56.422 54.840 0.087 0.000 0.755 176 L CB -0.743 41.383 42.059 0.111 0.000 0.904 176 L HN 0.490 nan 8.230 nan 0.000 0.435 177 E N -0.467 119.788 120.200 0.091 0.000 2.070 177 E HA -0.294 4.057 4.350 0.001 0.000 0.197 177 E C 2.085 178.760 176.600 0.125 0.000 1.004 177 E CA 1.822 58.278 56.400 0.094 0.000 0.805 177 E CB -0.271 29.477 29.700 0.080 0.000 0.744 177 E HN 0.416 nan 8.360 nan 0.000 0.451 178 Y N 1.015 121.312 120.300 -0.004 0.000 2.181 178 Y HA -0.180 4.371 4.550 0.001 0.000 0.288 178 Y C 2.196 178.097 175.900 0.001 0.000 1.146 178 Y CA 1.312 59.405 58.100 -0.011 0.000 1.164 178 Y CB -0.467 37.969 38.460 -0.038 0.000 0.982 178 Y HN -0.011 nan 8.280 nan 0.000 0.515 179 A N -1.282 121.520 122.820 -0.030 0.000 1.898 179 A HA -0.178 4.142 4.320 0.001 0.000 0.216 179 A C 2.209 179.837 177.584 0.072 0.000 1.181 179 A CA 1.769 53.728 52.037 -0.129 0.000 0.620 179 A CB -1.366 17.480 19.000 -0.257 0.000 0.819 179 A HN 0.588 nan 8.150 nan 0.000 0.442 180 C N -1.863 117.515 119.300 0.131 0.000 2.634 180 C HA 0.471 4.932 4.460 0.001 0.000 0.268 180 C C 1.796 176.806 174.990 0.033 0.000 1.322 180 C CA 0.039 59.132 59.018 0.125 0.000 1.737 180 C CB -0.764 27.045 27.740 0.116 0.000 1.976 180 C HN 1.138 nan 8.230 nan 0.000 0.547 181 G N 2.011 110.816 108.800 0.008 0.000 2.256 181 G HA2 -0.208 3.752 3.960 0.001 0.000 0.272 181 G HA3 -0.208 3.752 3.960 0.001 0.000 0.272 181 G C -0.239 174.673 174.900 0.022 0.000 1.076 181 G CA 0.579 45.680 45.100 0.002 0.000 0.882 181 G HN 0.804 nan 8.290 nan 0.000 0.497 182 I N -4.264 116.328 120.570 0.037 0.000 3.042 182 I HA 0.876 5.047 4.170 0.001 0.000 0.310 182 I C -0.652 175.490 176.117 0.043 0.000 1.117 182 I CA -1.742 59.579 61.300 0.034 0.000 1.003 182 I CB 2.029 40.048 38.000 0.031 0.000 1.228 182 I HN -0.198 nan 8.210 nan 0.000 0.443 183 K N 2.744 123.165 120.400 0.036 0.000 2.206 183 K HA 0.658 4.978 4.320 0.001 0.000 0.264 183 K C -0.429 176.192 176.600 0.035 0.000 0.967 183 K CA -0.519 55.790 56.287 0.037 0.000 0.844 183 K CB 2.025 34.544 32.500 0.032 0.000 1.099 183 K HN 0.856 nan 8.250 nan 0.000 0.441 184 A N 3.000 125.843 122.820 0.038 0.000 2.386 184 A HA 0.144 4.464 4.320 0.001 0.000 0.248 184 A C -0.225 177.376 177.584 0.030 0.000 1.082 184 A CA -0.160 51.899 52.037 0.038 0.000 0.789 184 A CB 0.110 19.136 19.000 0.042 0.000 1.025 184 A HN 0.681 nan 8.150 nan 0.000 0.490 185 E N 0.799 121.016 120.200 0.028 0.000 2.146 185 E HA 0.390 4.740 4.350 0.001 0.000 0.282 185 E C -1.155 175.453 176.600 0.014 0.000 0.989 185 E CA -0.483 55.931 56.400 0.023 0.000 0.799 185 E CB 1.530 31.246 29.700 0.026 0.000 1.088 185 E HN 0.342 nan 8.360 nan 0.000 0.397 186 V N 4.589 124.503 119.914 0.001 0.000 2.385 186 V HA 0.128 4.248 4.120 0.001 0.000 0.269 186 V C -0.059 176.000 176.094 -0.059 0.000 1.043 186 V CA -0.575 61.708 62.300 -0.028 0.000 0.906 186 V CB 1.190 32.993 31.823 -0.033 0.000 0.995 186 V HN 0.412 nan 8.190 nan 0.000 0.467 187 V N 5.182 125.045 119.914 -0.086 0.000 2.370 187 V HA 0.954 5.074 4.120 0.001 0.000 0.283 187 V C 0.633 176.503 176.094 -0.373 0.000 1.023 187 V CA 0.588 62.809 62.300 -0.131 0.000 0.857 187 V CB 0.710 32.510 31.823 -0.039 0.000 0.985 187 V HN 1.255 nan 8.190 nan 0.000 0.443 188 G N 4.813 113.170 108.800 -0.739 0.000 2.408 188 G HA2 -0.073 3.887 3.960 0.001 0.000 0.682 188 G HA3 -0.073 3.887 3.960 0.001 0.000 0.682 188 G C -0.813 173.529 174.900 -0.931 0.000 1.303 188 G CA -1.075 43.075 45.100 -1.583 0.000 0.966 188 G HN 0.653 nan 8.290 nan 0.000 0.560 189 K N 1.128 121.048 120.400 -0.800 0.000 2.436 189 K HA 0.330 4.651 4.320 0.001 0.000 0.275 189 K C -1.617 174.869 176.600 -0.190 0.000 0.999 189 K CA -0.546 55.492 56.287 -0.416 0.000 0.980 189 K CB 1.181 33.528 32.500 -0.256 0.000 0.919 189 K HN 0.299 nan 8.250 nan 0.000 0.484 190 P HA 0.057 nan 4.420 nan 0.000 0.259 190 P C -0.867 176.517 177.300 0.140 0.000 1.530 190 P CA -0.172 63.007 63.100 0.133 0.000 1.022 190 P CB 0.431 32.252 31.700 0.203 0.000 1.514 191 S N 3.418 119.113 115.700 -0.010 0.000 2.546 191 S HA 0.075 4.545 4.470 0.001 0.000 0.290 191 S C -0.992 173.700 174.600 0.154 0.000 1.290 191 S CA -0.604 57.630 58.200 0.057 0.000 1.069 191 S CB 0.249 63.452 63.200 0.005 0.000 0.846 191 S HN 0.230 nan 8.310 nan 0.000 0.495 192 P HA -0.104 nan 4.420 nan 0.000 0.216 192 P C 1.183 178.612 177.300 0.215 0.000 1.150 192 P CA 0.860 64.115 63.100 0.258 0.000 0.837 192 P CB 0.071 31.868 31.700 0.161 0.000 0.786 193 E N -1.165 119.126 120.200 0.151 0.000 2.153 193 E HA -0.162 4.188 4.350 0.001 0.000 0.194 193 E C 1.799 178.483 176.600 0.141 0.000 0.988 193 E CA 0.694 57.169 56.400 0.125 0.000 0.811 193 E CB -1.336 28.425 29.700 0.101 0.000 0.746 193 E HN 0.335 nan 8.360 nan 0.000 0.466 194 F N 0.208 120.128 119.950 -0.049 0.000 2.084 194 F HA -0.036 4.491 4.527 0.000 0.000 0.296 194 F C 1.836 177.570 175.800 -0.109 0.000 1.111 194 F CA 1.237 59.155 58.000 -0.137 0.000 1.224 194 F CB -0.412 38.419 39.000 -0.282 0.000 0.991 194 F HN 0.117 nan 8.300 nan 0.000 0.471 195 F N 0.918 120.940 119.950 0.121 0.000 2.126 195 F HA -0.130 4.397 4.527 0.001 0.000 0.299 195 F C 2.673 178.452 175.800 -0.035 0.000 1.096 195 F CA 2.092 60.101 58.000 0.016 0.000 1.255 195 F CB -1.574 37.462 39.000 0.060 0.000 0.997 195 F HN -0.033 nan 8.300 nan 0.000 0.479 196 K N 0.401 120.914 120.400 0.188 0.000 2.057 196 K HA -0.182 4.138 4.320 0.001 0.000 0.207 196 K C 2.227 178.839 176.600 0.019 0.000 1.049 196 K CA 1.768 58.110 56.287 0.092 0.000 0.931 196 K CB -1.704 30.848 32.500 0.086 0.000 0.714 196 K HN 0.437 nan 8.250 nan 0.000 0.440 197 S N 0.375 116.059 115.700 -0.028 0.000 2.383 197 S HA 0.021 4.491 4.470 0.001 0.000 0.229 197 S C 2.456 176.985 174.600 -0.117 0.000 1.030 197 S CA 1.415 59.565 58.200 -0.082 0.000 1.002 197 S CB -0.463 62.666 63.200 -0.120 0.000 0.829 197 S HN 0.825 nan 8.310 nan 0.000 0.467 198 A N 1.903 124.628 122.820 -0.158 0.000 1.897 198 A HA 0.255 4.575 4.320 0.001 0.000 0.215 198 A C 2.333 179.881 177.584 -0.060 0.000 1.181 198 A CA 1.151 53.104 52.037 -0.140 0.000 0.620 198 A CB -0.789 18.116 19.000 -0.159 0.000 0.821 198 A HN 0.527 nan 8.150 nan 0.000 0.443 199 L N -0.681 120.532 121.223 -0.016 0.000 2.046 199 L HA -0.278 4.063 4.340 0.001 0.000 0.208 199 L C 2.887 179.747 176.870 -0.016 0.000 1.077 199 L CA 1.702 56.538 54.840 -0.007 0.000 0.747 199 L CB -0.651 41.420 42.059 0.020 0.000 0.896 199 L HN 0.478 nan 8.230 nan 0.000 0.432 200 Q N -0.281 119.510 119.800 -0.015 0.000 2.084 200 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 200 Q C 2.447 178.432 176.000 -0.025 0.000 0.978 200 Q CA 1.516 57.310 55.803 -0.015 0.000 0.844 200 Q CB -0.320 28.411 28.738 -0.012 0.000 0.898 200 Q HN 0.565 nan 8.270 nan 0.000 0.426 201 A N 1.430 124.227 122.820 -0.038 0.000 1.978 201 A HA -0.164 4.156 4.320 0.001 0.000 0.220 201 A C 1.987 179.550 177.584 -0.035 0.000 1.170 201 A CA 1.476 53.489 52.037 -0.040 0.000 0.636 201 A CB -0.714 18.253 19.000 -0.054 0.000 0.810 201 A HN 0.568 nan 8.150 nan 0.000 0.448 202 I N -4.886 115.661 120.570 -0.038 0.000 3.956 202 I HA 0.487 4.657 4.170 0.001 0.000 0.333 202 I C 1.129 177.228 176.117 -0.031 0.000 1.302 202 I CA 0.428 61.705 61.300 -0.039 0.000 1.122 202 I CB -0.213 37.755 38.000 -0.054 0.000 1.013 202 I HN 0.292 nan 8.210 nan 0.000 0.405 203 G N 1.944 110.730 108.800 -0.023 0.000 2.249 203 G HA2 -0.201 3.759 3.960 0.001 0.000 0.273 203 G HA3 -0.201 3.759 3.960 0.001 0.000 0.273 203 G C -0.088 174.802 174.900 -0.017 0.000 1.036 203 G CA 0.366 45.456 45.100 -0.016 0.000 0.824 203 G HN 0.358 nan 8.290 nan 0.000 0.504 204 V N 0.027 119.929 119.914 -0.020 0.000 2.540 204 V HA 0.415 4.535 4.120 0.001 0.000 0.302 204 V C 0.492 176.580 176.094 -0.009 0.000 1.035 204 V CA -0.990 61.293 62.300 -0.029 0.000 0.873 204 V CB 1.860 33.654 31.823 -0.048 0.000 0.992 204 V HN 0.428 nan 8.190 nan 0.000 0.428 205 E N 2.177 122.380 120.200 0.005 0.000 2.374 205 E HA 0.378 4.728 4.350 0.001 0.000 0.260 205 E C 1.156 177.792 176.600 0.059 0.000 1.101 205 E CA 0.218 56.663 56.400 0.074 0.000 0.907 205 E CB 1.415 31.241 29.700 0.209 0.000 1.014 205 E HN 0.791 nan 8.360 nan 0.000 0.427 206 A N 2.507 125.390 122.820 0.105 0.000 1.917 206 A HA -0.239 4.081 4.320 0.001 0.000 0.219 206 A C 1.780 179.407 177.584 0.072 0.000 1.182 206 A CA 2.007 54.081 52.037 0.062 0.000 0.633 206 A CB -0.843 18.184 19.000 0.046 0.000 0.819 206 A HN 0.791 nan 8.150 nan 0.000 0.448 207 H N -1.008 118.045 119.070 -0.028 0.000 2.563 207 H HA 0.125 4.681 4.556 0.001 0.000 0.272 207 H C 0.877 176.192 175.328 -0.021 0.000 1.005 207 H CA 1.258 57.291 56.048 -0.026 0.000 1.171 207 H CB -0.341 29.409 29.762 -0.019 0.000 1.351 207 H HN 0.648 nan 8.280 nan 0.000 0.602 208 Q N 0.107 119.676 119.800 -0.384 0.000 2.139 208 Q HA 0.515 4.856 4.340 0.001 0.000 0.219 208 Q C -0.197 175.712 176.000 -0.152 0.000 0.805 208 Q CA -0.072 55.541 55.803 -0.316 0.000 1.024 208 Q CB 1.419 29.923 28.738 -0.390 0.000 1.163 208 Q HN 0.461 nan 8.270 nan 0.000 0.485 209 A N 0.439 123.197 122.820 -0.104 0.000 2.380 209 A HA 0.760 5.080 4.320 0.001 0.000 0.315 209 A C -1.322 176.225 177.584 -0.062 0.000 1.101 209 A CA -0.589 51.404 52.037 -0.073 0.000 0.771 209 A CB 2.016 20.980 19.000 -0.059 0.000 1.287 209 A HN 0.067 nan 8.150 nan 0.000 0.436 210 V N 2.686 122.567 119.914 -0.056 0.000 2.577 210 V HA 0.656 4.776 4.120 0.001 0.000 0.303 210 V C -0.861 175.204 176.094 -0.048 0.000 1.042 210 V CA -0.589 61.682 62.300 -0.049 0.000 0.872 210 V CB 1.668 33.475 31.823 -0.026 0.000 0.998 210 V HN 1.077 nan 8.190 nan 0.000 0.423 211 M N 7.941 127.508 119.600 -0.057 0.000 2.233 211 M HA 0.631 5.111 4.480 0.001 0.000 0.355 211 M C -1.185 175.110 176.300 -0.008 0.000 1.191 211 M CA 0.313 55.598 55.300 -0.025 0.000 1.101 211 M CB 0.975 33.542 32.600 -0.055 0.000 1.592 211 M HN 0.541 nan 8.290 nan 0.000 0.461 212 I N 4.537 125.118 120.570 0.018 0.000 2.418 212 I HA 0.783 4.953 4.170 0.001 0.000 0.287 212 I C 0.143 176.297 176.117 0.061 0.000 1.008 212 I CA -0.658 60.657 61.300 0.025 0.000 1.104 212 I CB 1.735 39.744 38.000 0.015 0.000 1.264 212 I HN 0.854 nan 8.210 nan 0.000 0.438 213 G N 3.548 112.387 108.800 0.064 0.000 2.692 213 G HA2 0.312 4.272 3.960 0.001 0.000 0.291 213 G HA3 0.312 4.272 3.960 0.001 0.000 0.291 213 G C -0.471 174.489 174.900 0.100 0.000 1.423 213 G CA -0.417 44.739 45.100 0.093 0.000 0.843 213 G HN 0.620 nan 8.290 nan 0.000 0.486 214 D N -0.871 119.602 120.400 0.123 0.000 2.349 214 D HA 0.031 4.671 4.640 0.001 0.000 0.214 214 D C -0.345 176.055 176.300 0.166 0.000 1.063 214 D CA 0.031 54.128 54.000 0.161 0.000 0.847 214 D CB 0.744 41.647 40.800 0.173 0.000 0.933 214 D HN 0.204 nan 8.370 nan 0.000 0.513 215 D N 0.788 121.256 120.400 0.114 0.000 2.427 215 D HA 0.087 4.727 4.640 0.001 0.000 0.226 215 D C 0.975 177.301 176.300 0.044 0.000 1.076 215 D CA -0.628 53.410 54.000 0.064 0.000 0.849 215 D CB 1.247 42.072 40.800 0.041 0.000 1.052 215 D HN -0.092 nan 8.370 nan 0.000 0.515 216 I N 4.240 124.824 120.570 0.025 0.000 2.286 216 I HA -0.226 3.945 4.170 0.001 0.000 0.248 216 I C 1.625 177.672 176.117 -0.118 0.000 1.115 216 I CA 1.478 62.759 61.300 -0.032 0.000 1.392 216 I CB 0.269 38.235 38.000 -0.056 0.000 1.065 216 I HN 0.311 nan 8.210 nan 0.000 0.418 217 V N 0.152 119.998 119.914 -0.113 0.000 2.426 217 V HA 0.075 4.196 4.120 0.001 0.000 0.242 217 V C 2.438 178.534 176.094 0.004 0.000 1.036 217 V CA 1.459 63.708 62.300 -0.086 0.000 1.044 217 V CB -1.184 30.606 31.823 -0.055 0.000 0.688 217 V HN 0.497 nan 8.190 nan 0.000 0.462 218 G N -0.311 108.504 108.800 0.025 0.000 2.394 218 G HA2 -0.174 3.786 3.960 0.001 0.000 0.215 218 G HA3 -0.174 3.786 3.960 0.001 0.000 0.215 218 G C 1.206 176.222 174.900 0.192 0.000 1.165 218 G CA 0.998 46.147 45.100 0.082 0.000 0.784 218 G HN 0.487 nan 8.290 nan 0.000 0.535 219 D N -0.130 120.366 120.400 0.161 0.000 2.214 219 D HA 0.025 4.665 4.640 0.001 0.000 0.217 219 D C 2.842 179.212 176.300 0.118 0.000 0.973 219 D CA 0.527 54.661 54.000 0.223 0.000 0.880 219 D CB -0.359 40.534 40.800 0.154 0.000 1.031 219 D HN 0.156 nan 8.370 nan 0.000 0.468 220 V N 1.212 121.146 119.914 0.033 0.000 2.273 220 V HA -0.027 4.093 4.120 0.001 0.000 0.242 220 V C 2.544 178.598 176.094 -0.068 0.000 1.035 220 V CA 1.996 64.272 62.300 -0.040 0.000 1.013 220 V CB -0.969 30.824 31.823 -0.050 0.000 0.652 220 V HN 0.222 nan 8.190 nan 0.000 0.452 221 G N 0.128 108.899 108.800 -0.049 0.000 2.440 221 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 221 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 221 G C 1.641 176.528 174.900 -0.021 0.000 1.154 221 G CA 1.089 46.164 45.100 -0.042 0.000 0.767 221 G HN 0.588 nan 8.290 nan 0.000 0.552 222 G N 1.217 110.045 108.800 0.047 0.000 2.459 222 G HA2 -0.022 3.939 3.960 0.001 0.000 0.217 222 G HA3 -0.022 3.939 3.960 0.001 0.000 0.217 222 G C 2.100 176.878 174.900 -0.204 0.000 1.183 222 G CA 1.787 46.982 45.100 0.157 0.000 0.776 222 G HN 0.689 nan 8.290 nan 0.000 0.552 223 A N 0.290 122.732 122.820 -0.632 0.000 1.883 223 A HA -0.119 4.201 4.320 0.001 0.000 0.217 223 A C 2.358 179.694 177.584 -0.413 0.000 1.186 223 A CA 2.053 53.528 52.037 -0.936 0.000 0.624 223 A CB -0.520 18.067 19.000 -0.688 0.000 0.822 223 A HN 0.478 nan 8.150 nan 0.000 0.444 224 Q N -0.847 118.812 119.800 -0.236 0.000 2.124 224 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 224 Q C 2.271 178.212 176.000 -0.098 0.000 0.977 224 Q CA 1.411 57.132 55.803 -0.137 0.000 0.850 224 Q CB -0.176 28.506 28.738 -0.093 0.000 0.901 224 Q HN 0.612 nan 8.270 nan 0.000 0.429 225 R N -0.438 120.012 120.500 -0.082 0.000 2.152 225 R HA -0.069 4.271 4.340 0.001 0.000 0.232 225 R C 1.743 178.029 176.300 -0.023 0.000 1.117 225 R CA 0.899 56.982 56.100 -0.029 0.000 0.981 225 R CB -0.071 30.237 30.300 0.014 0.000 0.870 225 R HN 0.259 nan 8.270 nan 0.000 0.451 226 C N -0.295 118.964 119.300 -0.069 0.000 2.613 226 C HA 0.279 4.739 4.460 0.001 0.000 0.273 226 C C 1.449 176.412 174.990 -0.045 0.000 1.304 226 C CA 0.342 59.338 59.018 -0.037 0.000 1.702 226 C CB -0.533 27.178 27.740 -0.047 0.000 1.792 226 C HN 0.795 nan 8.230 nan 0.000 0.588 227 G N 0.380 109.146 108.800 -0.057 0.000 2.157 227 G HA2 -0.219 3.741 3.960 0.001 0.000 0.239 227 G HA3 -0.219 3.741 3.960 0.001 0.000 0.239 227 G C 0.006 174.886 174.900 -0.034 0.000 0.982 227 G CA 0.002 45.083 45.100 -0.031 0.000 0.650 227 G HN 0.472 nan 8.290 nan 0.000 0.527 228 M N -0.359 119.187 119.600 -0.090 0.000 2.369 228 M HA 0.566 5.047 4.480 0.001 0.000 0.291 228 M C 1.101 177.349 176.300 -0.087 0.000 1.178 228 M CA -0.461 54.782 55.300 -0.094 0.000 0.996 228 M CB 0.871 33.372 32.600 -0.165 0.000 1.472 228 M HN 0.134 nan 8.290 nan 0.000 0.496 229 R N -0.021 120.435 120.500 -0.073 0.000 2.573 229 R HA 0.781 5.121 4.340 0.001 0.000 0.272 229 R C -1.152 175.098 176.300 -0.083 0.000 1.009 229 R CA -0.526 55.535 56.100 -0.066 0.000 1.059 229 R CB 1.527 31.806 30.300 -0.036 0.000 1.112 229 R HN 0.765 nan 8.270 nan 0.000 0.517 230 A N 2.410 125.179 122.820 -0.085 0.000 2.520 230 A HA 0.556 4.876 4.320 0.001 0.000 0.298 230 A C -1.385 176.143 177.584 -0.093 0.000 1.051 230 A CA -0.706 51.278 52.037 -0.087 0.000 0.690 230 A CB 1.236 20.170 19.000 -0.110 0.000 1.281 230 A HN 0.527 nan 8.150 nan 0.000 0.402 231 L N 1.279 122.465 121.223 -0.062 0.000 2.346 231 L HA 0.613 4.953 4.340 0.001 0.000 0.276 231 L C -0.175 176.652 176.870 -0.072 0.000 1.006 231 L CA -0.910 53.888 54.840 -0.070 0.000 0.817 231 L CB 2.031 44.099 42.059 0.016 0.000 1.272 231 L HN 0.840 nan 8.230 nan 0.000 0.421 232 Q N 2.629 122.349 119.800 -0.134 0.000 2.278 232 Q HA 0.450 4.790 4.340 0.001 0.000 0.257 232 Q C -0.755 175.249 176.000 0.006 0.000 0.928 232 Q CA -0.564 55.229 55.803 -0.016 0.000 0.932 232 Q CB 1.681 30.453 28.738 0.057 0.000 1.221 232 Q HN 0.456 nan 8.270 nan 0.000 0.434 233 V N 2.361 122.280 119.914 0.008 0.000 2.904 233 V HA 0.503 4.624 4.120 0.001 0.000 0.305 233 V C 0.396 176.348 176.094 -0.236 0.000 1.067 233 V CA -0.367 61.898 62.300 -0.059 0.000 1.044 233 V CB 1.585 33.409 31.823 0.002 0.000 1.050 233 V HN 0.933 nan 8.190 nan 0.000 0.475 234 R N 0.564 120.831 120.500 -0.388 0.000 2.362 234 R HA 0.180 4.520 4.340 0.001 0.000 0.227 234 R C 0.812 177.020 176.300 -0.154 0.000 0.905 234 R CA 0.502 56.135 56.100 -0.778 0.000 1.067 234 R CB 0.180 30.020 30.300 -0.767 0.000 1.078 234 R HN 0.992 nan 8.270 nan 0.000 0.516 235 T N -2.641 111.902 114.554 -0.018 0.000 2.833 235 T HA 0.544 4.894 4.350 0.001 0.000 0.292 235 T C 1.225 176.021 174.700 0.160 0.000 1.031 235 T CA -0.086 62.065 62.100 0.086 0.000 0.937 235 T CB 0.989 69.900 68.868 0.072 0.000 1.256 235 T HN 0.254 nan 8.240 nan 0.000 0.551 236 G N 1.416 110.305 108.800 0.147 0.000 2.611 236 G HA2 -0.387 3.573 3.960 0.001 0.000 0.301 236 G HA3 -0.387 3.573 3.960 0.001 0.000 0.301 236 G C 0.687 175.718 174.900 0.218 0.000 1.233 236 G CA 0.927 46.126 45.100 0.165 0.000 0.993 236 G HN 1.279 nan 8.290 nan 0.000 0.553 237 K N 0.271 120.823 120.400 0.253 0.000 2.459 237 K HA 0.252 4.572 4.320 0.001 0.000 0.193 237 K C 1.243 178.037 176.600 0.323 0.000 1.030 237 K CA 0.414 56.885 56.287 0.307 0.000 1.026 237 K CB 0.040 32.747 32.500 0.346 0.000 0.809 237 K HN 0.474 nan 8.250 nan 0.000 0.504 238 F N 3.380 123.425 119.950 0.159 0.000 2.623 238 F HA -0.017 4.511 4.527 0.000 0.000 0.383 238 F C -0.025 175.854 175.800 0.132 0.000 1.077 238 F CA 0.213 58.299 58.000 0.144 0.000 1.268 238 F CB 0.498 39.571 39.000 0.123 0.000 1.053 238 F HN -0.032 nan 8.300 nan 0.000 0.571 239 R N 6.585 126.674 120.500 -0.685 0.000 2.803 239 R HA 0.276 4.616 4.340 0.001 0.000 0.276 239 R C -1.917 173.717 176.300 -1.110 0.000 0.978 239 R CA -1.773 53.954 56.100 -0.622 0.000 0.939 239 R CB 1.451 31.611 30.300 -0.232 0.000 1.179 239 R HN 0.340 nan 8.270 nan 0.000 0.472 240 P HA -0.240 nan 4.420 nan 0.000 0.217 240 P C 1.086 178.283 177.300 -0.172 0.000 1.148 240 P CA 1.583 64.535 63.100 -0.246 0.000 0.828 240 P CB 0.195 31.910 31.700 0.025 0.000 0.783 241 S N -1.165 114.453 115.700 -0.137 0.000 2.419 241 S HA -0.198 4.272 4.470 0.001 0.000 0.235 241 S C 1.554 176.136 174.600 -0.030 0.000 1.019 241 S CA 1.477 59.661 58.200 -0.026 0.000 0.982 241 S CB -1.244 61.940 63.200 -0.026 0.000 0.789 241 S HN 0.127 nan 8.310 nan 0.000 0.490 242 D N 1.564 121.873 120.400 -0.153 0.000 2.264 242 D HA -0.044 4.596 4.640 0.001 0.000 0.208 242 D C 1.713 178.072 176.300 0.098 0.000 0.966 242 D CA 0.975 54.975 54.000 -0.001 0.000 0.864 242 D CB -0.285 40.460 40.800 -0.092 0.000 0.933 242 D HN 0.744 nan 8.370 nan 0.000 0.499 243 E N -0.253 119.886 120.200 -0.102 0.000 2.481 243 E HA -0.074 4.277 4.350 0.001 0.000 0.195 243 E C 0.152 176.264 176.600 -0.813 0.000 1.047 243 E CA 0.431 56.524 56.400 -0.511 0.000 0.867 243 E CB 0.261 29.567 29.700 -0.657 0.000 0.858 243 E HN 0.265 nan 8.360 nan 0.000 0.513 244 H N -0.539 118.537 119.070 0.009 0.000 2.790 244 H HA 0.088 4.644 4.556 0.001 0.000 0.232 244 H C -0.663 174.705 175.328 0.067 0.000 1.313 244 H CA -0.384 55.674 56.048 0.017 0.000 1.011 244 H CB -0.349 29.399 29.762 -0.023 0.000 2.105 244 H HN 0.162 nan 8.280 nan 0.000 0.580 245 H N 3.463 122.572 119.070 0.065 0.000 2.764 245 H HA 0.046 4.603 4.556 0.001 0.000 0.341 245 H C -1.386 173.982 175.328 0.066 0.000 1.072 245 H CA -1.200 54.887 56.048 0.064 0.000 1.444 245 H CB 1.845 31.651 29.762 0.072 0.000 1.458 245 H HN 0.151 nan 8.280 nan 0.000 0.572 246 P HA -0.068 nan 4.420 nan 0.000 0.226 246 P C 0.478 177.839 177.300 0.101 0.000 1.153 246 P CA 0.872 63.959 63.100 -0.021 0.000 0.777 246 P CB 0.716 32.351 31.700 -0.108 0.000 0.794 247 E N -0.577 119.795 120.200 0.286 0.000 2.256 247 E HA 0.114 4.465 4.350 0.001 0.000 0.198 247 E C 0.561 177.285 176.600 0.206 0.000 0.908 247 E CA 0.413 56.962 56.400 0.249 0.000 0.915 247 E CB 0.075 29.940 29.700 0.275 0.000 0.890 247 E HN 0.062 nan 8.360 nan 0.000 0.484 248 V N 2.404 122.467 119.914 0.248 0.000 2.347 248 V HA 0.240 4.360 4.120 0.001 0.000 0.280 248 V C -0.312 175.849 176.094 0.111 0.000 1.021 248 V CA -0.649 61.681 62.300 0.050 0.000 0.847 248 V CB 1.480 33.198 31.823 -0.176 0.000 0.990 248 V HN -0.149 nan 8.190 nan 0.000 0.444 249 K N 3.320 123.774 120.400 0.091 0.000 2.404 249 K HA 0.711 5.031 4.320 0.001 0.000 0.257 249 K C 0.333 176.950 176.600 0.028 0.000 1.026 249 K CA -0.246 56.120 56.287 0.131 0.000 0.951 249 K CB 1.466 34.033 32.500 0.111 0.000 1.203 249 K HN 0.989 nan 8.250 nan 0.000 0.446 250 A N 1.415 124.199 122.820 -0.059 0.000 2.492 250 A HA 0.075 4.395 4.320 0.001 0.000 0.236 250 A C 1.052 178.470 177.584 -0.277 0.000 1.078 250 A CA 0.039 51.890 52.037 -0.309 0.000 0.773 250 A CB 0.112 18.659 19.000 -0.754 0.000 1.023 250 A HN 0.844 nan 8.150 nan 0.000 0.504 251 D N 0.311 120.579 120.400 -0.220 0.000 2.310 251 D HA 0.122 4.762 4.640 0.001 0.000 0.212 251 D C 0.824 176.984 176.300 -0.235 0.000 0.965 251 D CA 1.750 55.648 54.000 -0.169 0.000 0.879 251 D CB 0.190 40.927 40.800 -0.104 0.000 0.921 251 D HN 0.742 nan 8.370 nan 0.000 0.510 252 G N -0.603 108.014 108.800 -0.305 0.000 2.579 252 G HA2 0.416 4.377 3.960 0.001 0.000 0.292 252 G HA3 0.416 4.377 3.960 0.001 0.000 0.292 252 G C -2.074 172.641 174.900 -0.308 0.000 1.484 252 G CA -0.805 44.158 45.100 -0.228 0.000 0.813 252 G HN -0.063 nan 8.290 nan 0.000 0.515 253 Y N -0.250 120.156 120.300 0.176 0.000 2.376 253 Y HA 0.658 5.208 4.550 0.001 0.000 0.340 253 Y C 0.474 176.475 175.900 0.167 0.000 0.965 253 Y CA -0.896 57.273 58.100 0.115 0.000 1.078 253 Y CB 2.464 40.947 38.460 0.039 0.000 1.193 253 Y HN 0.624 nan 8.280 nan 0.000 0.452 254 V N -1.478 118.531 119.914 0.159 0.000 2.962 254 V HA 0.540 4.661 4.120 0.001 0.000 0.313 254 V C -0.071 176.007 176.094 -0.027 0.000 1.099 254 V CA -0.810 61.533 62.300 0.071 0.000 0.971 254 V CB 2.320 34.145 31.823 0.002 0.000 1.028 254 V HN 0.666 nan 8.190 nan 0.000 0.430 255 D N 1.962 122.345 120.400 -0.030 0.000 2.144 255 D HA 0.017 4.657 4.640 0.001 0.000 0.200 255 D C 0.508 176.775 176.300 -0.056 0.000 0.978 255 D CA 2.357 56.322 54.000 -0.060 0.000 0.833 255 D CB 0.046 40.832 40.800 -0.023 0.000 0.961 255 D HN 0.941 nan 8.370 nan 0.000 0.470 256 N N -1.664 117.018 118.700 -0.029 0.000 3.308 256 N HA 0.010 4.750 4.740 0.001 0.000 0.276 256 N C 0.210 175.721 175.510 0.002 0.000 1.533 256 N CA -0.673 52.375 53.050 -0.003 0.000 0.878 256 N CB 0.785 39.282 38.487 0.018 0.000 1.566 256 N HN -0.127 nan 8.380 nan 0.000 0.546 257 L N 0.220 121.462 121.223 0.032 0.000 2.046 257 L HA 0.175 4.515 4.340 0.001 0.000 0.208 257 L C 2.175 179.051 176.870 0.010 0.000 1.077 257 L CA 2.596 57.457 54.840 0.035 0.000 0.747 257 L CB -1.252 40.858 42.059 0.085 0.000 0.896 257 L HN 0.786 nan 8.230 nan 0.000 0.432 258 A N -0.679 122.150 122.820 0.015 0.000 1.892 258 A HA -0.330 3.991 4.320 0.001 0.000 0.218 258 A C 2.350 179.908 177.584 -0.043 0.000 1.188 258 A CA 2.130 54.163 52.037 -0.006 0.000 0.631 258 A CB -0.856 18.144 19.000 0.001 0.000 0.822 258 A HN 0.652 nan 8.150 nan 0.000 0.447 259 E N -0.324 119.844 120.200 -0.054 0.000 2.077 259 E HA -0.124 4.227 4.350 0.001 0.000 0.193 259 E C 2.191 178.694 176.600 -0.162 0.000 0.989 259 E CA 1.056 57.396 56.400 -0.099 0.000 0.800 259 E CB -0.292 29.357 29.700 -0.086 0.000 0.746 259 E HN 0.539 nan 8.360 nan 0.000 0.452 260 A N 0.582 123.321 122.820 -0.134 0.000 1.883 260 A HA -0.181 4.139 4.320 0.001 0.000 0.217 260 A C 2.417 179.917 177.584 -0.140 0.000 1.186 260 A CA 1.771 53.713 52.037 -0.158 0.000 0.624 260 A CB -0.801 18.151 19.000 -0.080 0.000 0.822 260 A HN 0.243 nan 8.150 nan 0.000 0.444 261 V N 0.551 120.412 119.914 -0.089 0.000 2.358 261 V HA -0.227 3.893 4.120 0.001 0.000 0.246 261 V C 2.148 178.184 176.094 -0.095 0.000 1.047 261 V CA 2.150 64.407 62.300 -0.073 0.000 1.035 261 V CB -0.903 30.899 31.823 -0.036 0.000 0.658 261 V HN 0.489 nan 8.190 nan 0.000 0.452 262 D N 0.337 120.672 120.400 -0.109 0.000 2.133 262 D HA -0.177 4.463 4.640 0.001 0.000 0.195 262 D C 2.077 178.279 176.300 -0.164 0.000 0.997 262 D CA 1.463 55.389 54.000 -0.124 0.000 0.840 262 D CB -0.242 40.485 40.800 -0.122 0.000 0.947 262 D HN 0.358 nan 8.370 nan 0.000 0.452 263 L N -0.094 121.000 121.223 -0.216 0.000 2.095 263 L HA -0.058 4.283 4.340 0.001 0.000 0.204 263 L C 2.583 179.397 176.870 -0.094 0.000 1.080 263 L CA 0.387 55.092 54.840 -0.226 0.000 0.759 263 L CB -0.274 41.451 42.059 -0.556 0.000 0.914 263 L HN 0.006 nan 8.230 nan 0.000 0.439 264 L N -0.416 120.746 121.223 -0.102 0.000 2.012 264 L HA -0.252 4.088 4.340 0.001 0.000 0.210 264 L C 2.369 179.208 176.870 -0.051 0.000 1.073 264 L CA 1.392 56.205 54.840 -0.045 0.000 0.748 264 L CB -0.415 41.612 42.059 -0.052 0.000 0.891 264 L HN 0.272 nan 8.230 nan 0.000 0.431 265 L N -0.905 120.269 121.223 -0.082 0.000 2.395 265 L HA -0.144 4.196 4.340 0.001 0.000 0.218 265 L C 2.413 179.212 176.870 -0.118 0.000 1.130 265 L CA 0.421 55.212 54.840 -0.081 0.000 0.826 265 L CB -0.226 41.789 42.059 -0.074 0.000 0.941 265 L HN 0.331 nan 8.230 nan 0.000 0.451 266 Q N -0.820 118.866 119.800 -0.190 0.000 2.165 266 Q HA -0.094 4.246 4.340 0.001 0.000 0.197 266 Q C 1.934 177.702 176.000 -0.385 0.000 0.952 266 Q CA 1.248 56.846 55.803 -0.343 0.000 0.848 266 Q CB 0.293 28.724 28.738 -0.512 0.000 0.931 266 Q HN 0.441 nan 8.270 nan 0.000 0.470 267 H N -1.277 117.777 119.070 -0.026 0.000 2.855 267 H HA 0.456 5.012 4.556 0.000 0.000 0.259 267 H C 0.191 175.523 175.328 0.007 0.000 0.972 267 H CA 0.466 56.519 56.048 0.008 0.000 1.213 267 H CB 0.315 30.104 29.762 0.045 0.000 1.451 267 H HN 0.292 nan 8.280 nan 0.000 0.484 268 A N 1.235 124.114 122.820 0.098 0.000 2.267 268 A HA 0.211 4.532 4.320 0.001 0.000 0.271 268 A C 0.024 177.617 177.584 0.016 0.000 1.131 268 A CA -0.334 51.731 52.037 0.047 0.000 0.818 268 A CB 0.370 19.381 19.000 0.018 0.000 1.118 268 A HN 0.066 nan 8.150 nan 0.000 0.501 269 D N 0.000 120.399 120.400 -0.001 0.000 6.856 269 D HA 0.000 4.640 4.640 0.001 0.000 0.175 269 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 269 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683