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 1efp_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLLLGEVTN GALNRDATAK AVAAVKALGD VTVLCAGASA KAAAEEAAKI DATA SEQUENCE AGVAKVLVAE DALYGHRLAE PTAALIVGLA GDYSHIAAPA TTDAKNVMPR DATA SEQUENCE VAALLDVMVL SDVSAILDAD TFERPIYAGN AIQVVKSKDA KKVFTIRTAS DATA SEQUENCE FDAAGEGGTA PVTETAAAAD PGLSSWVADE VAESDRPELT SARRVVSGGR DATA SEQUENCE GLGSKESFAI IEELADKLGA AVGASRAAVD SGYAPNDWQV GQTGKVVAPE DATA SEQUENCE LYVAVGISGA IQHLAGMKDS KVIVAINKDE EAPIFQIADY GLVGDLFSVV DATA SEQUENCE PELTGKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.739 177.584 0.259 0.000 1.274 2 A CA 0.000 52.114 52.037 0.128 0.000 0.836 2 A CB 0.000 19.036 19.000 0.060 0.000 0.831 3 V N 0.465 120.569 119.914 0.317 0.000 2.610 3 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 3 V C -1.747 174.358 176.094 0.020 0.000 1.067 3 V CA -0.499 61.929 62.300 0.214 0.000 0.894 3 V CB 1.215 33.104 31.823 0.110 0.000 1.015 3 V HN 1.642 nan 8.190 nan 0.000 0.432 4 L N 7.187 128.232 121.223 -0.296 0.000 2.305 4 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 4 L C -0.801 175.863 176.870 -0.344 0.000 1.085 4 L CA 0.202 54.651 54.840 -0.652 0.000 0.813 4 L CB 1.301 42.709 42.059 -1.086 0.000 1.157 4 L HN 0.802 nan 8.230 nan 0.000 0.436 5 L N 5.393 126.453 121.223 -0.270 0.000 2.385 5 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 5 L C -1.168 175.588 176.870 -0.190 0.000 0.990 5 L CA -0.629 54.087 54.840 -0.208 0.000 0.821 5 L CB 1.591 43.563 42.059 -0.146 0.000 1.279 5 L HN 0.554 nan 8.230 nan 0.000 0.412 6 L N 5.240 126.355 121.223 -0.179 0.000 2.325 6 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 6 L C 0.437 177.236 176.870 -0.118 0.000 1.089 6 L CA 0.167 54.916 54.840 -0.152 0.000 0.836 6 L CB 0.513 42.484 42.059 -0.146 0.000 1.184 6 L HN 0.811 nan 8.230 nan 0.000 0.444 7 G N 3.819 112.553 108.800 -0.109 0.000 2.365 7 G HA2 0.048 4.007 3.960 -0.000 0.000 0.249 7 G HA3 0.048 4.007 3.960 -0.000 0.000 0.249 7 G C 0.022 174.878 174.900 -0.073 0.000 1.288 7 G CA -0.333 44.717 45.100 -0.085 0.000 0.887 7 G HN 0.750 nan 8.290 nan 0.000 0.524 8 E N 1.753 121.918 120.200 -0.057 0.000 1.814 8 E HA 0.246 4.596 4.350 -0.000 0.000 0.264 8 E C -0.022 176.552 176.600 -0.043 0.000 1.179 8 E CA -0.344 56.029 56.400 -0.045 0.000 0.972 8 E CB 0.498 30.180 29.700 -0.030 0.000 1.077 8 E HN 0.308 nan 8.360 nan 0.000 0.417 9 V N 3.805 123.687 119.914 -0.053 0.000 2.630 9 V HA 0.569 4.689 4.120 -0.000 0.000 0.305 9 V C 0.158 176.215 176.094 -0.062 0.000 1.046 9 V CA 0.043 62.309 62.300 -0.057 0.000 0.934 9 V CB 1.798 33.582 31.823 -0.066 0.000 1.003 9 V HN 0.764 nan 8.190 nan 0.000 0.451 10 T N 4.222 118.737 114.554 -0.064 0.000 1.878 10 T HA 0.245 4.594 4.350 -0.000 0.000 0.182 10 T C 0.325 174.952 174.700 -0.122 0.000 0.686 10 T CA -0.046 62.008 62.100 -0.077 0.000 1.483 10 T CB -0.108 68.735 68.868 -0.042 0.000 3.294 10 T HN 0.717 nan 8.240 nan 0.000 0.405 11 N N 1.331 119.967 118.700 -0.107 0.000 3.103 11 N HA 0.400 5.140 4.740 -0.000 0.000 0.305 11 N C 0.904 176.352 175.510 -0.104 0.000 1.232 11 N CA 0.275 53.245 53.050 -0.134 0.000 1.190 11 N CB -0.250 38.182 38.487 -0.092 0.000 1.461 11 N HN 0.830 nan 8.380 nan 0.000 0.538 12 G N -0.020 108.713 108.800 -0.111 0.000 2.196 12 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.268 12 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.268 12 G C 0.165 175.031 174.900 -0.058 0.000 0.975 12 G CA 0.323 45.375 45.100 -0.080 0.000 0.648 12 G HN 0.694 nan 8.290 nan 0.000 0.538 13 A N -0.250 122.537 122.820 -0.055 0.000 2.287 13 A HA 0.786 5.106 4.320 -0.000 0.000 0.317 13 A C -0.015 177.546 177.584 -0.039 0.000 1.220 13 A CA -0.341 51.672 52.037 -0.040 0.000 0.835 13 A CB 1.231 20.212 19.000 -0.031 0.000 1.180 13 A HN 1.408 nan 8.150 nan 0.000 0.500 14 L N 2.739 123.941 121.223 -0.035 0.000 2.367 14 L HA 0.240 4.579 4.340 -0.000 0.000 0.275 14 L C 0.429 177.284 176.870 -0.025 0.000 1.129 14 L CA -0.290 54.530 54.840 -0.034 0.000 0.839 14 L CB 0.574 42.613 42.059 -0.034 0.000 1.133 14 L HN 0.742 nan 8.230 nan 0.000 0.453 15 N N 4.911 123.596 118.700 -0.024 0.000 2.508 15 N HA 0.037 4.777 4.740 -0.000 0.000 0.253 15 N C 0.926 176.427 175.510 -0.014 0.000 1.145 15 N CA 0.206 53.247 53.050 -0.015 0.000 0.973 15 N CB 0.350 38.831 38.487 -0.010 0.000 1.305 15 N HN 0.788 nan 8.380 nan 0.000 0.506 16 R N 2.457 122.949 120.500 -0.012 0.000 2.105 16 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 16 R C 0.911 177.208 176.300 -0.005 0.000 1.135 16 R CA 1.830 57.923 56.100 -0.011 0.000 0.967 16 R CB -0.017 30.278 30.300 -0.010 0.000 0.861 16 R HN 0.553 nan 8.270 nan 0.000 0.442 17 D N -0.236 120.164 120.400 0.000 0.000 2.104 17 D HA -0.143 4.496 4.640 -0.000 0.000 0.194 17 D C 1.729 178.037 176.300 0.013 0.000 0.994 17 D CA 1.876 55.882 54.000 0.009 0.000 0.830 17 D CB -0.068 40.739 40.800 0.013 0.000 0.959 17 D HN 0.328 nan 8.370 nan 0.000 0.452 18 A N -0.545 122.280 122.820 0.009 0.000 1.858 18 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 18 A C 2.394 179.974 177.584 -0.007 0.000 1.190 18 A CA 2.526 54.569 52.037 0.009 0.000 0.617 18 A CB -1.225 17.779 19.000 0.006 0.000 0.827 18 A HN 0.370 nan 8.150 nan 0.000 0.443 19 T N 0.646 115.189 114.554 -0.019 0.000 2.720 19 T HA -0.069 4.280 4.350 -0.000 0.000 0.268 19 T C 2.149 176.830 174.700 -0.032 0.000 1.037 19 T CA 1.693 63.773 62.100 -0.033 0.000 1.144 19 T CB -0.550 68.296 68.868 -0.036 0.000 0.864 19 T HN 0.607 nan 8.240 nan 0.000 0.444 20 A N 2.246 125.056 122.820 -0.018 0.000 1.858 20 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 20 A C 2.331 179.907 177.584 -0.013 0.000 1.190 20 A CA 1.345 53.374 52.037 -0.012 0.000 0.617 20 A CB -0.413 18.587 19.000 0.000 0.000 0.827 20 A HN 0.354 nan 8.150 nan 0.000 0.443 21 K N -0.194 120.208 120.400 0.003 0.000 2.103 21 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 21 K C 2.287 178.835 176.600 -0.088 0.000 1.048 21 K CA 1.239 57.537 56.287 0.018 0.000 0.930 21 K CB -0.458 32.089 32.500 0.079 0.000 0.716 21 K HN 0.471 nan 8.250 nan 0.000 0.444 22 A N 1.297 124.064 122.820 -0.089 0.000 1.855 22 A HA -0.106 4.213 4.320 -0.000 0.000 0.215 22 A C 2.502 180.000 177.584 -0.144 0.000 1.191 22 A CA 1.402 53.355 52.037 -0.140 0.000 0.613 22 A CB -0.720 18.228 19.000 -0.088 0.000 0.829 22 A HN 0.053 nan 8.150 nan 0.000 0.442 23 V N 0.124 119.983 119.914 -0.091 0.000 2.332 23 V HA -0.290 3.829 4.120 -0.000 0.000 0.248 23 V C 3.064 179.112 176.094 -0.076 0.000 1.055 23 V CA 2.046 64.304 62.300 -0.070 0.000 1.038 23 V CB -1.346 30.450 31.823 -0.046 0.000 0.651 23 V HN 0.622 nan 8.190 nan 0.000 0.450 24 A N -0.064 122.711 122.820 -0.074 0.000 1.908 24 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 24 A C 2.402 179.923 177.584 -0.105 0.000 1.181 24 A CA 2.250 54.257 52.037 -0.049 0.000 0.627 24 A CB -0.735 18.267 19.000 0.003 0.000 0.818 24 A HN 0.597 nan 8.150 nan 0.000 0.445 25 A N -1.280 121.352 122.820 -0.312 0.000 1.929 25 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 25 A C 2.210 179.649 177.584 -0.242 0.000 1.176 25 A CA 1.700 53.380 52.037 -0.595 0.000 0.628 25 A CB -0.648 17.456 19.000 -1.494 0.000 0.816 25 A HN 0.781 nan 8.150 nan 0.000 0.444 26 V N 0.733 120.565 119.914 -0.137 0.000 3.471 26 V HA -0.077 4.043 4.120 -0.000 0.000 0.258 26 V C 2.247 178.327 176.094 -0.023 0.000 1.192 26 V CA 1.507 63.796 62.300 -0.017 0.000 1.116 26 V CB -0.463 31.390 31.823 0.048 0.000 0.792 26 V HN 0.796 nan 8.190 nan 0.000 0.459 27 K N 1.508 121.887 120.400 -0.036 0.000 2.173 27 K HA -0.153 4.166 4.320 -0.000 0.000 0.207 27 K C 1.640 178.224 176.600 -0.027 0.000 1.046 27 K CA 2.055 58.327 56.287 -0.025 0.000 0.929 27 K CB -0.758 31.730 32.500 -0.020 0.000 0.720 27 K HN 0.440 nan 8.250 nan 0.000 0.453 28 A N 0.925 123.727 122.820 -0.031 0.000 2.258 28 A HA 0.132 4.451 4.320 -0.000 0.000 0.206 28 A C 1.533 179.077 177.584 -0.066 0.000 1.222 28 A CA 0.396 52.411 52.037 -0.038 0.000 0.822 28 A CB -0.400 18.582 19.000 -0.030 0.000 0.804 28 A HN 0.373 nan 8.150 nan 0.000 0.483 29 L N -2.343 118.832 121.223 -0.079 0.000 2.817 29 L HA 0.433 4.773 4.340 -0.000 0.000 0.248 29 L C 1.066 177.869 176.870 -0.113 0.000 1.133 29 L CA 0.365 55.118 54.840 -0.145 0.000 0.935 29 L CB 0.394 42.307 42.059 -0.243 0.000 1.266 29 L HN 0.520 nan 8.230 nan 0.000 0.535 30 G N -0.504 108.263 108.800 -0.055 0.000 2.302 30 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.264 30 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.264 30 G C -1.789 173.111 174.900 -0.001 0.000 1.335 30 G CA -0.884 44.202 45.100 -0.024 0.000 0.982 30 G HN -0.103 nan 8.290 nan 0.000 0.473 31 D N 1.228 121.640 120.400 0.019 0.000 2.344 31 D HA 0.369 5.009 4.640 -0.000 0.000 0.253 31 D C 0.696 177.027 176.300 0.053 0.000 1.255 31 D CA 0.142 54.159 54.000 0.030 0.000 0.894 31 D CB 1.485 42.303 40.800 0.031 0.000 1.067 31 D HN 0.318 nan 8.370 nan 0.000 0.492 32 V N 2.875 122.805 119.914 0.027 0.000 2.521 32 V HA 0.136 4.256 4.120 -0.000 0.000 0.286 32 V C 1.007 177.112 176.094 0.019 0.000 1.034 32 V CA 0.148 62.457 62.300 0.016 0.000 1.045 32 V CB 1.002 32.819 31.823 -0.011 0.000 0.974 32 V HN 0.587 nan 8.190 nan 0.000 0.480 33 T N 4.684 119.246 114.554 0.014 0.000 2.864 33 T HA 0.530 4.880 4.350 -0.000 0.000 0.299 33 T C -0.761 173.893 174.700 -0.077 0.000 1.011 33 T CA -0.522 61.581 62.100 0.005 0.000 0.975 33 T CB 1.112 70.045 68.868 0.108 0.000 0.962 33 T HN 0.295 nan 8.240 nan 0.000 0.448 34 V N 5.925 125.799 119.914 -0.067 0.000 2.546 34 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 34 V C 0.101 176.134 176.094 -0.101 0.000 1.050 34 V CA -0.785 61.460 62.300 -0.092 0.000 0.981 34 V CB 1.110 32.892 31.823 -0.069 0.000 0.990 34 V HN 0.853 nan 8.190 nan 0.000 0.474 35 L N 6.333 127.476 121.223 -0.133 0.000 2.287 35 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 35 L C -0.505 176.287 176.870 -0.130 0.000 1.022 35 L CA 0.030 54.788 54.840 -0.138 0.000 0.814 35 L CB 1.004 42.955 42.059 -0.180 0.000 1.217 35 L HN 0.724 nan 8.230 nan 0.000 0.420 36 C N 5.518 124.749 119.300 -0.114 0.000 2.264 36 C HA 0.866 5.326 4.460 -0.000 0.000 0.322 36 C C 0.400 175.313 174.990 -0.128 0.000 1.210 36 C CA -0.614 58.341 59.018 -0.106 0.000 1.539 36 C CB -0.248 27.447 27.740 -0.075 0.000 2.167 36 C HN 0.959 nan 8.230 nan 0.000 0.463 37 A N 3.265 125.986 122.820 -0.164 0.000 2.342 37 A HA 1.015 5.335 4.320 -0.000 0.000 0.323 37 A C 0.043 177.567 177.584 -0.099 0.000 1.125 37 A CA 0.141 52.044 52.037 -0.224 0.000 0.785 37 A CB 1.127 19.843 19.000 -0.474 0.000 1.221 37 A HN 1.363 nan 8.150 nan 0.000 0.463 38 G N -1.023 107.785 108.800 0.013 0.000 2.315 38 G HA2 0.583 4.543 3.960 -0.000 0.000 0.294 38 G HA3 0.583 4.543 3.960 -0.000 0.000 0.294 38 G C 0.349 175.281 174.900 0.054 0.000 1.300 38 G CA 0.039 45.160 45.100 0.036 0.000 0.843 38 G HN 1.546 nan 8.290 nan 0.000 0.527 39 A N -0.793 122.014 122.820 -0.021 0.000 2.067 39 A HA 0.505 4.825 4.320 -0.000 0.000 0.217 39 A C 1.271 178.835 177.584 -0.033 0.000 1.156 39 A CA 1.992 54.011 52.037 -0.030 0.000 0.683 39 A CB -0.005 18.946 19.000 -0.080 0.000 0.808 39 A HN 1.287 nan 8.150 nan 0.000 0.455 40 S N -0.775 114.895 115.700 -0.050 0.000 2.359 40 S HA 0.497 4.967 4.470 -0.000 0.000 0.148 40 S C 0.447 175.021 174.600 -0.044 0.000 1.610 40 S CA 0.056 58.230 58.200 -0.044 0.000 1.274 40 S CB 1.005 64.171 63.200 -0.057 0.000 1.380 40 S HN 0.608 nan 8.310 nan 0.000 0.380 41 A N 1.490 124.291 122.820 -0.032 0.000 2.238 41 A HA 0.088 4.408 4.320 -0.000 0.000 0.210 41 A C 1.928 179.492 177.584 -0.033 0.000 1.179 41 A CA 0.486 52.500 52.037 -0.039 0.000 0.827 41 A CB -0.172 18.803 19.000 -0.042 0.000 0.856 41 A HN 0.591 nan 8.150 nan 0.000 0.488 42 K N 0.701 121.086 120.400 -0.025 0.000 1.978 42 K HA 0.018 4.338 4.320 -0.000 0.000 0.214 42 K C 1.869 178.456 176.600 -0.022 0.000 1.049 42 K CA 1.812 58.087 56.287 -0.021 0.000 0.939 42 K CB -1.016 31.475 32.500 -0.015 0.000 0.721 42 K HN 0.161 nan 8.250 nan 0.000 0.441 43 A N 1.339 124.145 122.820 -0.023 0.000 1.908 43 A HA -0.064 4.255 4.320 -0.000 0.000 0.218 43 A C 2.558 180.127 177.584 -0.025 0.000 1.181 43 A CA 2.314 54.338 52.037 -0.022 0.000 0.627 43 A CB -1.259 17.728 19.000 -0.022 0.000 0.818 43 A HN 0.534 nan 8.150 nan 0.000 0.445 44 A N -0.075 122.727 122.820 -0.031 0.000 1.883 44 A HA 0.103 4.422 4.320 -0.000 0.000 0.217 44 A C 2.550 180.114 177.584 -0.033 0.000 1.186 44 A CA 2.353 54.370 52.037 -0.034 0.000 0.624 44 A CB -1.192 17.782 19.000 -0.043 0.000 0.822 44 A HN 1.198 nan 8.150 nan 0.000 0.444 45 A N -0.192 122.607 122.820 -0.034 0.000 1.917 45 A HA -0.250 4.069 4.320 -0.000 0.000 0.219 45 A C 1.901 179.470 177.584 -0.025 0.000 1.182 45 A CA 1.926 53.944 52.037 -0.032 0.000 0.633 45 A CB -0.628 18.354 19.000 -0.029 0.000 0.819 45 A HN 0.691 nan 8.150 nan 0.000 0.448 46 E N -0.633 119.554 120.200 -0.021 0.000 2.012 46 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 46 E C 2.089 178.679 176.600 -0.017 0.000 1.007 46 E CA 1.168 57.558 56.400 -0.017 0.000 0.816 46 E CB -0.275 29.416 29.700 -0.015 0.000 0.762 46 E HN 0.581 nan 8.360 nan 0.000 0.451 47 E N 0.319 120.508 120.200 -0.018 0.000 2.171 47 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 47 E C 2.031 178.619 176.600 -0.019 0.000 0.997 47 E CA 0.974 57.364 56.400 -0.017 0.000 0.810 47 E CB -0.114 29.575 29.700 -0.018 0.000 0.738 47 E HN 0.232 nan 8.360 nan 0.000 0.467 48 A N 1.318 124.124 122.820 -0.024 0.000 1.877 48 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 48 A C 2.424 179.994 177.584 -0.023 0.000 1.186 48 A CA 1.915 53.936 52.037 -0.028 0.000 0.620 48 A CB -0.567 18.412 19.000 -0.036 0.000 0.822 48 A HN 0.294 nan 8.150 nan 0.000 0.443 49 A N -0.102 122.706 122.820 -0.020 0.000 1.972 49 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 49 A C 1.952 179.529 177.584 -0.012 0.000 1.169 49 A CA 1.757 53.785 52.037 -0.015 0.000 0.635 49 A CB -0.430 18.562 19.000 -0.013 0.000 0.810 49 A HN 0.560 nan 8.150 nan 0.000 0.446 50 K N -0.362 120.031 120.400 -0.012 0.000 2.555 50 K HA 0.166 4.486 4.320 -0.000 0.000 0.193 50 K C -0.246 176.349 176.600 -0.009 0.000 1.032 50 K CA 0.096 56.377 56.287 -0.009 0.000 1.004 50 K CB -0.152 32.343 32.500 -0.009 0.000 0.804 50 K HN 0.522 nan 8.250 nan 0.000 0.496 51 I N 1.599 122.163 120.570 -0.011 0.000 2.428 51 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 51 I C 0.325 176.437 176.117 -0.009 0.000 1.019 51 I CA -0.738 60.556 61.300 -0.010 0.000 1.351 51 I CB 1.199 39.190 38.000 -0.015 0.000 1.412 51 I HN -0.010 nan 8.210 nan 0.000 0.513 52 A N 5.019 127.836 122.820 -0.006 0.000 2.489 52 A HA 0.475 4.795 4.320 -0.000 0.000 0.289 52 A C 1.070 178.650 177.584 -0.006 0.000 1.216 52 A CA 0.721 52.756 52.037 -0.004 0.000 0.883 52 A CB -0.711 18.288 19.000 -0.001 0.000 1.110 52 A HN 1.170 nan 8.150 nan 0.000 0.523 53 G N 1.059 109.855 108.800 -0.007 0.000 2.421 53 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.188 53 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.188 53 G C 0.319 175.214 174.900 -0.009 0.000 1.001 53 G CA 0.017 45.112 45.100 -0.008 0.000 0.693 53 G HN 1.739 nan 8.290 nan 0.000 0.479 54 V N 2.726 122.633 119.914 -0.011 0.000 2.381 54 V HA 0.627 4.747 4.120 -0.000 0.000 0.257 54 V C 1.637 177.729 176.094 -0.003 0.000 1.057 54 V CA 1.034 63.328 62.300 -0.011 0.000 1.013 54 V CB 0.433 32.246 31.823 -0.017 0.000 1.069 54 V HN 1.147 nan 8.190 nan 0.000 0.484 55 A N 7.065 129.888 122.820 0.004 0.000 1.940 55 A HA -0.030 4.289 4.320 -0.000 0.000 0.219 55 A C 0.996 178.587 177.584 0.012 0.000 1.176 55 A CA 1.892 53.935 52.037 0.010 0.000 0.631 55 A CB -0.102 18.910 19.000 0.021 0.000 0.814 55 A HN 0.948 nan 8.150 nan 0.000 0.446 56 K N -3.389 117.019 120.400 0.013 0.000 2.607 56 K HA 0.641 4.961 4.320 -0.000 0.000 0.287 56 K C -1.801 174.800 176.600 0.002 0.000 0.996 56 K CA -0.890 55.404 56.287 0.012 0.000 0.876 56 K CB 1.443 33.957 32.500 0.024 0.000 1.496 56 K HN -0.104 nan 8.250 nan 0.000 0.415 57 V N 1.791 121.703 119.914 -0.004 0.000 2.656 57 V HA 0.461 4.580 4.120 -0.000 0.000 0.307 57 V C -0.833 175.250 176.094 -0.017 0.000 1.051 57 V CA -0.845 61.444 62.300 -0.018 0.000 0.893 57 V CB 1.625 33.434 31.823 -0.022 0.000 0.999 57 V HN 0.580 nan 8.190 nan 0.000 0.426 58 L N 4.626 125.829 121.223 -0.032 0.000 2.334 58 L HA 0.772 5.111 4.340 -0.000 0.000 0.276 58 L C -0.856 175.982 176.870 -0.052 0.000 1.014 58 L CA -0.818 54.002 54.840 -0.033 0.000 0.815 58 L CB 2.176 44.213 42.059 -0.037 0.000 1.268 58 L HN 0.369 nan 8.230 nan 0.000 0.428 59 V N 1.562 121.451 119.914 -0.042 0.000 2.604 59 V HA 0.726 4.846 4.120 -0.000 0.000 0.305 59 V C -0.155 175.912 176.094 -0.045 0.000 1.043 59 V CA -0.575 61.696 62.300 -0.047 0.000 0.888 59 V CB 1.741 33.548 31.823 -0.027 0.000 0.995 59 V HN 0.816 nan 8.190 nan 0.000 0.429 60 A N 3.153 125.933 122.820 -0.066 0.000 3.030 60 A HA 0.559 4.878 4.320 -0.000 0.000 0.335 60 A C -0.265 177.353 177.584 0.056 0.000 1.089 60 A CA -0.393 51.620 52.037 -0.039 0.000 0.807 60 A CB 0.234 19.089 19.000 -0.243 0.000 1.099 60 A HN 0.873 nan 8.150 nan 0.000 0.474 61 E N 1.995 122.236 120.200 0.068 0.000 2.044 61 E HA 0.368 4.718 4.350 -0.000 0.000 0.282 61 E C -1.189 175.475 176.600 0.106 0.000 1.031 61 E CA -0.170 56.274 56.400 0.073 0.000 0.824 61 E CB 0.568 30.283 29.700 0.026 0.000 1.076 61 E HN 0.562 nan 8.360 nan 0.000 0.395 62 D N 2.905 123.392 120.400 0.145 0.000 2.769 62 D HA 0.137 4.777 4.640 -0.000 0.000 0.219 62 D C 0.294 176.584 176.300 -0.016 0.000 1.245 62 D CA -0.186 53.848 54.000 0.057 0.000 0.801 62 D CB 1.661 42.491 40.800 0.050 0.000 1.598 62 D HN 0.452 nan 8.370 nan 0.000 0.485 63 A N 2.724 125.516 122.820 -0.048 0.000 2.032 63 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 63 A C 1.948 179.467 177.584 -0.109 0.000 1.165 63 A CA 1.252 53.256 52.037 -0.054 0.000 0.645 63 A CB -0.304 18.677 19.000 -0.032 0.000 0.807 63 A HN 0.506 nan 8.150 nan 0.000 0.453 64 L N -1.863 119.211 121.223 -0.249 0.000 2.265 64 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 64 L C 1.228 177.811 176.870 -0.478 0.000 1.117 64 L CA 1.616 56.211 54.840 -0.409 0.000 0.782 64 L CB -0.587 41.097 42.059 -0.625 0.000 0.914 64 L HN 0.467 nan 8.230 nan 0.000 0.441 65 Y N -0.656 119.639 120.300 -0.008 0.000 2.524 65 Y HA 0.466 5.015 4.550 -0.001 0.000 0.266 65 Y C 1.490 177.361 175.900 -0.049 0.000 1.180 65 Y CA -0.712 57.375 58.100 -0.022 0.000 1.244 65 Y CB -0.662 37.777 38.460 -0.035 0.000 1.125 65 Y HN 0.080 nan 8.280 nan 0.000 0.524 66 G N -0.637 108.178 108.800 0.024 0.000 2.367 66 G HA2 0.221 4.181 3.960 -0.000 0.000 0.282 66 G HA3 0.221 4.181 3.960 -0.000 0.000 0.282 66 G C -0.370 174.518 174.900 -0.021 0.000 1.140 66 G CA 0.367 45.425 45.100 -0.070 0.000 1.088 66 G HN 0.803 nan 8.290 nan 0.000 0.431 67 H N 0.150 119.133 119.070 -0.145 0.000 3.628 67 H HA -0.182 4.373 4.556 -0.000 0.000 0.173 67 H C 1.200 176.504 175.328 -0.040 0.000 0.941 67 H CA 0.594 56.548 56.048 -0.157 0.000 1.224 67 H CB -1.368 28.222 29.762 -0.286 0.000 0.992 67 H HN 0.830 nan 8.280 nan 0.000 0.383 68 R N 0.187 120.738 120.500 0.085 0.000 3.127 68 R HA -0.149 4.191 4.340 -0.000 0.000 0.247 68 R C -0.678 175.687 176.300 0.109 0.000 0.896 68 R CA 0.444 56.605 56.100 0.102 0.000 0.624 68 R CB -0.880 29.444 30.300 0.040 0.000 1.154 68 R HN 0.137 nan 8.270 nan 0.000 0.474 69 L N 0.759 122.059 121.223 0.127 0.000 2.499 69 L HA 0.005 4.345 4.340 -0.000 0.000 0.273 69 L C 2.156 179.079 176.870 0.088 0.000 1.195 69 L CA 1.339 56.243 54.840 0.106 0.000 0.882 69 L CB -0.023 42.095 42.059 0.099 0.000 1.133 69 L HN 0.567 nan 8.230 nan 0.000 0.483 70 A N 3.795 126.654 122.820 0.066 0.000 1.958 70 A HA -0.227 4.092 4.320 -0.000 0.000 0.221 70 A C 1.989 179.603 177.584 0.049 0.000 1.178 70 A CA 1.822 53.888 52.037 0.048 0.000 0.642 70 A CB -0.209 18.812 19.000 0.035 0.000 0.816 70 A HN 0.818 nan 8.150 nan 0.000 0.453 71 E N -0.356 119.875 120.200 0.051 0.000 2.015 71 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 71 E C -0.247 176.391 176.600 0.064 0.000 0.991 71 E CA 1.771 58.199 56.400 0.046 0.000 0.802 71 E CB -1.242 28.479 29.700 0.035 0.000 0.759 71 E HN 0.487 nan 8.360 nan 0.000 0.447 72 P HA -0.078 nan 4.420 nan 0.000 0.214 72 P C 1.194 178.645 177.300 0.251 0.000 1.162 72 P CA 1.703 64.879 63.100 0.126 0.000 0.879 72 P CB -0.072 31.663 31.700 0.058 0.000 0.786 73 T N -0.006 114.697 114.554 0.248 0.000 2.635 73 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 73 T C 1.924 176.652 174.700 0.047 0.000 1.040 73 T CA 1.923 64.113 62.100 0.150 0.000 1.156 73 T CB -1.203 67.715 68.868 0.083 0.000 0.863 73 T HN 0.054 nan 8.240 nan 0.000 0.430 74 A N 1.257 124.102 122.820 0.041 0.000 2.024 74 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 74 A C 2.596 180.191 177.584 0.018 0.000 1.164 74 A CA 1.797 53.841 52.037 0.011 0.000 0.643 74 A CB -0.953 18.054 19.000 0.011 0.000 0.806 74 A HN 0.537 nan 8.150 nan 0.000 0.451 75 A N -0.422 122.428 122.820 0.050 0.000 1.929 75 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 75 A C 2.155 179.768 177.584 0.049 0.000 1.176 75 A CA 1.258 53.327 52.037 0.053 0.000 0.628 75 A CB -0.506 18.537 19.000 0.073 0.000 0.816 75 A HN 0.519 nan 8.150 nan 0.000 0.444 76 L N -0.165 121.092 121.223 0.058 0.000 1.955 76 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 76 L C 2.495 179.339 176.870 -0.043 0.000 1.072 76 L CA 2.026 56.865 54.840 -0.002 0.000 0.755 76 L CB -0.421 41.544 42.059 -0.155 0.000 0.888 76 L HN 0.440 nan 8.230 nan 0.000 0.432 77 I N -0.826 119.701 120.570 -0.072 0.000 2.151 77 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 77 I C 2.469 178.562 176.117 -0.041 0.000 1.080 77 I CA 1.477 62.727 61.300 -0.083 0.000 1.339 77 I CB -0.500 37.440 38.000 -0.100 0.000 1.039 77 I HN 0.139 nan 8.210 nan 0.000 0.409 78 V N 1.165 121.068 119.914 -0.019 0.000 2.332 78 V HA -0.240 3.879 4.120 -0.000 0.000 0.248 78 V C 2.570 178.675 176.094 0.018 0.000 1.055 78 V CA 2.215 64.515 62.300 0.001 0.000 1.038 78 V CB -1.429 30.397 31.823 0.005 0.000 0.651 78 V HN 0.618 nan 8.190 nan 0.000 0.450 79 G N -0.696 108.116 108.800 0.020 0.000 2.498 79 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 79 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 79 G C 1.273 176.199 174.900 0.043 0.000 1.119 79 G CA 0.706 45.824 45.100 0.030 0.000 0.766 79 G HN 0.456 nan 8.290 nan 0.000 0.552 80 L N 0.099 121.351 121.223 0.049 0.000 2.575 80 L HA 0.431 4.771 4.340 -0.000 0.000 0.228 80 L C 2.851 179.841 176.870 0.199 0.000 1.075 80 L CA 0.637 55.542 54.840 0.108 0.000 0.867 80 L CB -0.398 41.704 42.059 0.072 0.000 1.097 80 L HN 0.162 nan 8.230 nan 0.000 0.485 81 A N 0.326 123.222 122.820 0.127 0.000 2.093 81 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 81 A C 2.398 180.091 177.584 0.182 0.000 1.162 81 A CA 1.684 53.820 52.037 0.164 0.000 0.655 81 A CB -1.217 17.821 19.000 0.064 0.000 0.805 81 A HN 0.423 nan 8.150 nan 0.000 0.461 82 G N -0.300 108.566 108.800 0.110 0.000 2.475 82 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 82 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 82 G C 0.968 175.867 174.900 -0.001 0.000 1.125 82 G CA 1.194 46.324 45.100 0.050 0.000 0.755 82 G HN 0.615 nan 8.290 nan 0.000 0.565 83 D N -1.236 119.122 120.400 -0.070 0.000 2.349 83 D HA 0.141 4.780 4.640 -0.000 0.000 0.214 83 D C -0.431 175.559 176.300 -0.515 0.000 1.063 83 D CA 0.143 53.941 54.000 -0.336 0.000 0.847 83 D CB 0.379 40.858 40.800 -0.535 0.000 0.933 83 D HN 0.362 nan 8.370 nan 0.000 0.513 84 Y N 0.171 120.485 120.300 0.023 0.000 2.446 84 Y HA 0.177 4.727 4.550 -0.001 0.000 0.345 84 Y C 1.326 177.265 175.900 0.064 0.000 0.984 84 Y CA -0.913 57.214 58.100 0.044 0.000 1.058 84 Y CB 1.914 40.390 38.460 0.027 0.000 1.220 84 Y HN -0.252 nan 8.280 nan 0.000 0.455 85 S N -0.711 115.156 115.700 0.279 0.000 2.511 85 S HA 0.226 4.695 4.470 -0.000 0.000 0.214 85 S C -0.373 174.361 174.600 0.223 0.000 0.997 85 S CA 0.102 58.446 58.200 0.240 0.000 0.908 85 S CB -0.213 63.160 63.200 0.288 0.000 0.803 85 S HN 0.705 nan 8.310 nan 0.000 0.504 86 H N 0.258 119.437 119.070 0.183 0.000 2.840 86 H HA 0.618 5.174 4.556 -0.000 0.000 0.340 86 H C -1.233 174.085 175.328 -0.016 0.000 1.004 86 H CA -0.601 55.549 56.048 0.170 0.000 1.288 86 H CB 1.241 31.170 29.762 0.279 0.000 1.607 86 H HN 0.194 nan 8.280 nan 0.000 0.522 87 I N 2.600 123.095 120.570 -0.125 0.000 2.418 87 I HA 0.730 4.899 4.170 -0.000 0.000 0.287 87 I C -0.180 175.604 176.117 -0.554 0.000 1.008 87 I CA -0.569 60.569 61.300 -0.270 0.000 1.104 87 I CB 1.492 39.374 38.000 -0.197 0.000 1.264 87 I HN 0.642 nan 8.210 nan 0.000 0.438 88 A N 4.801 127.300 122.820 -0.536 0.000 2.552 88 A HA 1.053 5.373 4.320 -0.000 0.000 0.288 88 A C -1.302 176.081 177.584 -0.335 0.000 1.193 88 A CA -0.435 51.205 52.037 -0.662 0.000 0.713 88 A CB 2.052 20.515 19.000 -0.895 0.000 1.305 88 A HN 0.955 nan 8.150 nan 0.000 0.424 89 A N -0.467 122.211 122.820 -0.238 0.000 2.544 89 A HA 0.800 5.120 4.320 -0.000 0.000 0.291 89 A C -3.306 174.236 177.584 -0.070 0.000 1.055 89 A CA -0.959 50.996 52.037 -0.137 0.000 0.651 89 A CB 0.852 19.777 19.000 -0.125 0.000 1.296 89 A HN 0.647 nan 8.150 nan 0.000 0.431 90 P HA 0.381 nan 4.420 nan 0.000 0.275 90 P C 0.063 177.370 177.300 0.011 0.000 1.227 90 P CA 0.287 63.385 63.100 -0.004 0.000 0.781 90 P CB 1.176 32.873 31.700 -0.005 0.000 0.906 91 A N 3.051 125.897 122.820 0.042 0.000 3.051 91 A HA 0.289 4.609 4.320 -0.000 0.000 0.275 91 A C 0.895 178.499 177.584 0.033 0.000 1.900 91 A CA 0.138 52.200 52.037 0.042 0.000 1.496 91 A CB -1.558 17.480 19.000 0.064 0.000 1.013 91 A HN 0.613 nan 8.150 nan 0.000 0.611 92 T N -2.689 111.877 114.554 0.020 0.000 2.949 92 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 92 T C 1.457 176.168 174.700 0.019 0.000 1.034 92 T CA 0.093 62.205 62.100 0.021 0.000 1.018 92 T CB 1.028 69.904 68.868 0.014 0.000 1.135 92 T HN 0.645 nan 8.240 nan 0.000 0.532 93 T N -1.204 113.365 114.554 0.025 0.000 2.720 93 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 93 T C 1.286 175.998 174.700 0.021 0.000 1.037 93 T CA 1.702 63.818 62.100 0.026 0.000 1.144 93 T CB -0.874 68.015 68.868 0.035 0.000 0.864 93 T HN 0.590 nan 8.240 nan 0.000 0.444 94 D N 1.863 122.274 120.400 0.018 0.000 2.149 94 D HA 0.071 4.710 4.640 -0.000 0.000 0.198 94 D C 2.397 178.695 176.300 -0.003 0.000 0.990 94 D CA 1.444 55.451 54.000 0.011 0.000 0.839 94 D CB -0.590 40.212 40.800 0.002 0.000 0.948 94 D HN 0.597 nan 8.370 nan 0.000 0.460 95 A N 0.333 123.148 122.820 -0.010 0.000 1.930 95 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 95 A C 1.994 179.568 177.584 -0.016 0.000 1.176 95 A CA 1.048 53.071 52.037 -0.024 0.000 0.632 95 A CB -0.221 18.762 19.000 -0.028 0.000 0.819 95 A HN 0.093 nan 8.150 nan 0.000 0.445 96 K N -0.141 120.257 120.400 -0.002 0.000 2.211 96 K HA -0.118 4.201 4.320 -0.000 0.000 0.203 96 K C 1.937 178.538 176.600 0.001 0.000 1.050 96 K CA 1.253 57.541 56.287 0.001 0.000 0.945 96 K CB -0.209 32.296 32.500 0.009 0.000 0.732 96 K HN 0.651 nan 8.250 nan 0.000 0.451 97 N N 0.415 119.118 118.700 0.006 0.000 2.135 97 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 97 N C 1.823 177.336 175.510 0.005 0.000 1.027 97 N CA 0.879 53.935 53.050 0.010 0.000 0.849 97 N CB 0.259 38.759 38.487 0.022 0.000 1.002 97 N HN 0.014 nan 8.380 nan 0.000 0.425 98 V N 0.913 120.826 119.914 -0.003 0.000 2.599 98 V HA -0.043 4.076 4.120 -0.000 0.000 0.245 98 V C 2.251 178.330 176.094 -0.025 0.000 1.046 98 V CA 0.632 62.926 62.300 -0.010 0.000 1.065 98 V CB -0.240 31.575 31.823 -0.014 0.000 0.703 98 V HN 0.239 nan 8.190 nan 0.000 0.464 99 M N 0.594 120.172 119.600 -0.036 0.000 2.082 99 M HA -0.088 4.391 4.480 -0.000 0.000 0.258 99 M C 0.195 176.473 176.300 -0.038 0.000 1.069 99 M CA 2.284 57.553 55.300 -0.051 0.000 1.102 99 M CB -2.767 29.796 32.600 -0.062 0.000 1.336 99 M HN 0.320 nan 8.290 nan 0.000 0.404 100 P HA -0.119 nan 4.420 nan 0.000 0.217 100 P C 1.624 178.914 177.300 -0.017 0.000 1.150 100 P CA 1.244 64.332 63.100 -0.019 0.000 0.832 100 P CB -0.233 31.459 31.700 -0.013 0.000 0.787 101 R N -0.055 120.437 120.500 -0.013 0.000 2.073 101 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 101 R C 1.912 178.205 176.300 -0.011 0.000 1.134 101 R CA 1.501 57.597 56.100 -0.008 0.000 0.952 101 R CB -0.963 29.337 30.300 -0.001 0.000 0.850 101 R HN -0.021 nan 8.270 nan 0.000 0.433 102 V N 1.220 121.122 119.914 -0.020 0.000 2.255 102 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 102 V C 2.530 178.609 176.094 -0.024 0.000 1.051 102 V CA 2.076 64.361 62.300 -0.025 0.000 1.018 102 V CB -0.922 30.874 31.823 -0.045 0.000 0.641 102 V HN 0.595 nan 8.190 nan 0.000 0.445 103 A N -0.050 122.753 122.820 -0.030 0.000 1.892 103 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 103 A C 2.425 179.998 177.584 -0.017 0.000 1.188 103 A CA 2.636 54.657 52.037 -0.027 0.000 0.631 103 A CB -0.966 18.017 19.000 -0.029 0.000 0.822 103 A HN 0.643 nan 8.150 nan 0.000 0.447 104 A N -0.539 122.273 122.820 -0.014 0.000 1.902 104 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 104 A C 2.150 179.731 177.584 -0.005 0.000 1.181 104 A CA 1.535 53.566 52.037 -0.009 0.000 0.623 104 A CB -0.626 18.370 19.000 -0.007 0.000 0.818 104 A HN 0.487 nan 8.150 nan 0.000 0.443 105 L N -0.835 120.385 121.223 -0.005 0.000 2.131 105 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 105 L C 1.925 178.795 176.870 -0.000 0.000 1.092 105 L CA 0.918 55.758 54.840 -0.001 0.000 0.759 105 L CB -0.337 41.722 42.059 0.000 0.000 0.903 105 L HN 0.346 nan 8.230 nan 0.000 0.435 106 L N -0.970 120.251 121.223 -0.003 0.000 2.592 106 L HA 0.062 4.402 4.340 -0.000 0.000 0.227 106 L C 0.269 177.139 176.870 -0.001 0.000 1.127 106 L CA -0.157 54.682 54.840 -0.001 0.000 0.884 106 L CB -0.313 41.745 42.059 -0.003 0.000 1.065 106 L HN 0.194 nan 8.230 nan 0.000 0.457 107 D N 0.690 121.088 120.400 -0.003 0.000 2.705 107 D HA -0.188 4.452 4.640 -0.000 0.000 0.240 107 D C -0.677 175.620 176.300 -0.005 0.000 1.137 107 D CA 0.562 54.560 54.000 -0.003 0.000 0.677 107 D CB -0.596 40.204 40.800 -0.000 0.000 1.049 107 D HN 0.054 nan 8.370 nan 0.000 0.427 108 V N 1.316 121.225 119.914 -0.010 0.000 2.925 108 V HA 0.582 4.701 4.120 -0.000 0.000 0.311 108 V C 0.359 176.441 176.094 -0.019 0.000 1.104 108 V CA -1.049 61.243 62.300 -0.014 0.000 0.954 108 V CB 1.885 33.698 31.823 -0.016 0.000 1.022 108 V HN 0.199 nan 8.190 nan 0.000 0.427 109 M N 3.423 123.009 119.600 -0.023 0.000 2.043 109 M HA 0.379 4.859 4.480 -0.000 0.000 0.272 109 M C -0.327 175.952 176.300 -0.035 0.000 1.279 109 M CA 0.422 55.705 55.300 -0.028 0.000 1.109 109 M CB 1.025 33.606 32.600 -0.032 0.000 1.377 109 M HN 0.574 nan 8.290 nan 0.000 0.469 110 V N 2.191 122.082 119.914 -0.038 0.000 2.841 110 V HA 0.420 4.539 4.120 -0.000 0.000 0.310 110 V C -1.270 174.796 176.094 -0.047 0.000 1.090 110 V CA -0.891 61.389 62.300 -0.033 0.000 0.930 110 V CB 2.313 34.122 31.823 -0.022 0.000 1.014 110 V HN 0.497 nan 8.190 nan 0.000 0.425 111 L N 5.353 126.546 121.223 -0.050 0.000 2.264 111 L HA 0.529 4.868 4.340 -0.000 0.000 0.287 111 L C 0.350 177.223 176.870 0.006 0.000 1.039 111 L CA 0.197 54.980 54.840 -0.094 0.000 0.829 111 L CB 0.836 42.693 42.059 -0.338 0.000 1.211 111 L HN 0.624 nan 8.230 nan 0.000 0.427 112 S N 2.386 118.089 115.700 0.005 0.000 2.554 112 S HA 0.221 4.691 4.470 -0.000 0.000 0.278 112 S C 0.116 174.746 174.600 0.050 0.000 1.242 112 S CA -0.493 57.725 58.200 0.032 0.000 1.051 112 S CB 0.923 64.131 63.200 0.013 0.000 0.986 112 S HN 0.609 nan 8.310 nan 0.000 0.502 113 D N 0.950 121.396 120.400 0.077 0.000 2.735 113 D HA -0.135 4.504 4.640 -0.000 0.000 0.235 113 D C -0.568 175.807 176.300 0.124 0.000 1.175 113 D CA 0.328 54.386 54.000 0.097 0.000 0.683 113 D CB -0.775 40.064 40.800 0.064 0.000 1.008 113 D HN 0.241 nan 8.370 nan 0.000 0.416 114 V N 1.707 121.724 119.914 0.172 0.000 2.485 114 V HA -0.009 4.110 4.120 -0.000 0.000 0.287 114 V C 1.772 178.039 176.094 0.287 0.000 1.022 114 V CA 1.236 63.660 62.300 0.207 0.000 1.067 114 V CB 1.535 33.495 31.823 0.228 0.000 0.967 114 V HN 0.470 nan 8.190 nan 0.000 0.479 115 S N 3.604 119.420 115.700 0.193 0.000 2.517 115 S HA 0.532 5.002 4.470 -0.000 0.000 0.214 115 S C 0.453 175.070 174.600 0.029 0.000 0.991 115 S CA 0.298 58.550 58.200 0.086 0.000 0.906 115 S CB 0.459 63.654 63.200 -0.009 0.000 0.789 115 S HN 1.244 nan 8.310 nan 0.000 0.513 116 A N 0.797 123.728 122.820 0.185 0.000 2.532 116 A HA 0.662 4.982 4.320 -0.000 0.000 0.296 116 A C -1.209 176.459 177.584 0.140 0.000 1.058 116 A CA -0.725 51.408 52.037 0.159 0.000 0.729 116 A CB 0.762 19.777 19.000 0.024 0.000 1.285 116 A HN 0.371 nan 8.150 nan 0.000 0.396 117 I N 4.041 124.668 120.570 0.095 0.000 2.330 117 I HA 0.193 4.362 4.170 -0.000 0.000 0.286 117 I C 0.742 176.736 176.117 -0.206 0.000 1.025 117 I CA -0.302 60.886 61.300 -0.186 0.000 1.197 117 I CB 1.245 39.145 38.000 -0.167 0.000 1.358 117 I HN 0.709 nan 8.210 nan 0.000 0.467 118 L N 4.885 125.949 121.223 -0.265 0.000 2.313 118 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 118 L C 0.187 176.941 176.870 -0.193 0.000 1.119 118 L CA 0.825 55.562 54.840 -0.171 0.000 0.809 118 L CB -0.588 41.398 42.059 -0.121 0.000 0.933 118 L HN 0.781 nan 8.230 nan 0.000 0.449 119 D N -4.025 116.186 120.400 -0.316 0.000 3.554 119 D HA 0.098 4.738 4.640 -0.000 0.000 0.366 119 D C 0.411 176.524 176.300 -0.312 0.000 1.537 119 D CA -0.028 53.827 54.000 -0.241 0.000 0.876 119 D CB 0.331 41.048 40.800 -0.137 0.000 1.474 119 D HN -0.221 nan 8.370 nan 0.000 0.542 120 A N -0.660 122.078 122.820 -0.138 0.000 2.172 120 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 120 A C 0.843 178.566 177.584 0.231 0.000 1.154 120 A CA 2.277 54.336 52.037 0.037 0.000 0.701 120 A CB -0.917 18.129 19.000 0.077 0.000 0.789 120 A HN 0.625 nan 8.150 nan 0.000 0.465 121 D N -4.676 115.740 120.400 0.026 0.000 2.430 121 D HA 0.090 4.729 4.640 -0.000 0.000 0.289 121 D C -0.028 176.389 176.300 0.195 0.000 1.215 121 D CA 0.144 54.287 54.000 0.238 0.000 0.838 121 D CB -0.269 40.639 40.800 0.179 0.000 1.290 121 D HN 0.005 nan 8.370 nan 0.000 0.521 122 T N 0.679 115.150 114.554 -0.138 0.000 2.767 122 T HA 0.597 4.946 4.350 -0.000 0.000 0.284 122 T C -1.013 173.522 174.700 -0.275 0.000 0.973 122 T CA -0.218 61.851 62.100 -0.052 0.000 0.996 122 T CB 0.764 69.589 68.868 -0.073 0.000 0.927 122 T HN -0.038 nan 8.240 nan 0.000 0.456 123 F N 0.779 120.692 119.950 -0.062 0.000 2.629 123 F HA 0.555 5.082 4.527 0.000 0.000 0.316 123 F C 0.435 176.211 175.800 -0.040 0.000 1.081 123 F CA -1.247 56.705 58.000 -0.079 0.000 0.954 123 F CB 1.789 40.695 39.000 -0.157 0.000 1.337 123 F HN 0.383 nan 8.300 nan 0.000 0.474 124 E N 0.998 121.305 120.200 0.177 0.000 2.222 124 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 124 E C -1.168 175.493 176.600 0.101 0.000 0.884 124 E CA -1.048 55.413 56.400 0.102 0.000 0.764 124 E CB 2.758 32.491 29.700 0.055 0.000 1.169 124 E HN 0.641 nan 8.360 nan 0.000 0.413 125 R N 1.511 122.054 120.500 0.072 0.000 2.626 125 R HA 0.532 4.872 4.340 -0.000 0.000 0.274 125 R C -3.136 173.192 176.300 0.047 0.000 1.031 125 R CA -2.230 53.906 56.100 0.060 0.000 0.898 125 R CB 1.513 31.843 30.300 0.050 0.000 1.222 125 R HN 0.144 nan 8.270 nan 0.000 0.455 126 P HA 0.238 nan 4.420 nan 0.000 0.281 126 P C -0.463 176.865 177.300 0.047 0.000 1.252 126 P CA -0.394 62.730 63.100 0.040 0.000 0.778 126 P CB 0.718 32.434 31.700 0.026 0.000 0.895 127 I N -0.883 119.735 120.570 0.081 0.000 3.237 127 I HA 0.511 4.680 4.170 -0.000 0.000 0.308 127 I C -0.484 175.735 176.117 0.170 0.000 1.093 127 I CA -1.559 59.798 61.300 0.094 0.000 1.001 127 I CB 0.765 38.864 38.000 0.166 0.000 1.245 127 I HN 0.203 nan 8.210 nan 0.000 0.485 128 Y N 2.271 122.572 120.300 0.001 0.000 3.001 128 Y HA -0.149 4.401 4.550 -0.000 0.000 0.199 128 Y C 1.168 177.067 175.900 -0.002 0.000 1.320 128 Y CA 0.922 59.022 58.100 0.000 0.000 0.974 128 Y CB -1.726 36.734 38.460 -0.000 0.000 1.291 128 Y HN 1.003 nan 8.280 nan 0.000 0.465 129 A N -0.545 122.307 122.820 0.053 0.000 2.748 129 A HA 0.004 4.324 4.320 -0.000 0.000 0.297 129 A C 1.993 179.601 177.584 0.041 0.000 1.508 129 A CA 1.814 53.873 52.037 0.036 0.000 0.799 129 A CB -1.652 17.372 19.000 0.039 0.000 1.011 129 A HN 2.568 nan 8.150 nan 0.000 0.500 130 G N -1.655 107.175 108.800 0.050 0.000 2.159 130 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.256 130 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.256 130 G C 0.430 175.354 174.900 0.039 0.000 0.977 130 G CA 0.703 45.823 45.100 0.034 0.000 0.652 130 G HN 0.971 nan 8.290 nan 0.000 0.531 131 N N 0.660 119.402 118.700 0.071 0.000 2.461 131 N HA 0.410 5.149 4.740 -0.000 0.000 0.188 131 N C 0.754 176.280 175.510 0.027 0.000 1.134 131 N CA 1.177 54.254 53.050 0.044 0.000 0.878 131 N CB 0.454 38.970 38.487 0.048 0.000 0.972 131 N HN 1.144 nan 8.380 nan 0.000 0.456 132 A N 0.305 123.158 122.820 0.055 0.000 2.589 132 A HA 0.580 4.899 4.320 -0.000 0.000 0.296 132 A C -1.366 176.250 177.584 0.052 0.000 1.062 132 A CA -0.585 51.475 52.037 0.038 0.000 0.686 132 A CB 1.444 20.462 19.000 0.030 0.000 1.282 132 A HN -0.047 nan 8.150 nan 0.000 0.404 133 I N 2.258 122.847 120.570 0.032 0.000 2.355 133 I HA 0.322 4.491 4.170 -0.000 0.000 0.288 133 I C 0.101 176.240 176.117 0.036 0.000 0.999 133 I CA -0.123 61.196 61.300 0.031 0.000 1.163 133 I CB 1.255 39.263 38.000 0.013 0.000 1.316 133 I HN 0.931 nan 8.210 nan 0.000 0.454 134 Q N 5.807 125.636 119.800 0.048 0.000 2.282 134 Q HA 0.659 4.998 4.340 -0.000 0.000 0.260 134 Q C -1.595 174.433 176.000 0.048 0.000 0.964 134 Q CA -0.747 55.085 55.803 0.048 0.000 0.880 134 Q CB 2.334 31.108 28.738 0.059 0.000 1.286 134 Q HN 0.393 nan 8.270 nan 0.000 0.445 135 V N 4.153 124.093 119.914 0.043 0.000 2.333 135 V HA 0.389 4.509 4.120 -0.000 0.000 0.274 135 V C 0.149 176.276 176.094 0.055 0.000 1.028 135 V CA -0.634 61.695 62.300 0.048 0.000 0.851 135 V CB 0.693 32.535 31.823 0.031 0.000 1.000 135 V HN 0.717 nan 8.190 nan 0.000 0.456 136 V N 2.104 122.066 119.914 0.080 0.000 2.994 136 V HA 0.724 4.843 4.120 -0.000 0.000 0.318 136 V C -0.382 175.781 176.094 0.114 0.000 1.085 136 V CA -1.080 61.266 62.300 0.076 0.000 0.998 136 V CB 1.972 33.827 31.823 0.052 0.000 1.063 136 V HN 0.782 nan 8.190 nan 0.000 0.447 137 K N 1.568 122.022 120.400 0.089 0.000 2.579 137 K HA 0.462 4.781 4.320 -0.000 0.000 0.250 137 K C -0.610 176.041 176.600 0.084 0.000 0.952 137 K CA -0.171 56.180 56.287 0.106 0.000 0.857 137 K CB 1.735 34.275 32.500 0.067 0.000 1.123 137 K HN 0.894 nan 8.250 nan 0.000 0.433 138 S N 3.217 118.981 115.700 0.108 0.000 2.481 138 S HA 0.144 4.614 4.470 -0.000 0.000 0.276 138 S C 0.443 175.075 174.600 0.052 0.000 1.247 138 S CA -0.233 57.995 58.200 0.047 0.000 1.053 138 S CB 0.475 63.675 63.200 0.001 0.000 0.925 138 S HN 0.615 nan 8.310 nan 0.000 0.491 139 K N 2.843 123.261 120.400 0.031 0.000 2.458 139 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 139 K C -0.020 176.593 176.600 0.023 0.000 1.024 139 K CA -0.045 56.260 56.287 0.029 0.000 1.108 139 K CB 0.144 32.657 32.500 0.022 0.000 0.846 139 K HN 0.567 nan 8.250 nan 0.000 0.518 140 D N 0.501 120.910 120.400 0.015 0.000 2.368 140 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 140 D C 0.994 177.302 176.300 0.012 0.000 1.169 140 D CA 0.129 54.133 54.000 0.006 0.000 0.906 140 D CB 1.271 42.065 40.800 -0.010 0.000 1.187 140 D HN 0.092 nan 8.370 nan 0.000 0.435 141 A N 1.781 124.607 122.820 0.010 0.000 2.021 141 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 141 A C 0.716 178.307 177.584 0.011 0.000 1.163 141 A CA 1.047 53.095 52.037 0.018 0.000 0.676 141 A CB 0.244 19.255 19.000 0.018 0.000 0.818 141 A HN 0.371 nan 8.150 nan 0.000 0.453 142 K N 0.442 120.838 120.400 -0.008 0.000 2.471 142 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 142 K C -1.613 174.950 176.600 -0.062 0.000 0.938 142 K CA -0.733 55.537 56.287 -0.027 0.000 0.796 142 K CB 1.827 34.327 32.500 -0.001 0.000 1.161 142 K HN -0.091 nan 8.250 nan 0.000 0.425 143 K N 2.062 122.377 120.400 -0.141 0.000 2.263 143 K HA 0.239 4.558 4.320 -0.000 0.000 0.282 143 K C -0.609 176.042 176.600 0.085 0.000 1.089 143 K CA -0.342 55.914 56.287 -0.052 0.000 0.907 143 K CB 1.068 33.507 32.500 -0.101 0.000 1.148 143 K HN 0.229 nan 8.250 nan 0.000 0.470 144 V N 5.566 125.503 119.914 0.039 0.000 2.427 144 V HA 0.647 4.766 4.120 -0.000 0.000 0.286 144 V C -0.470 175.653 176.094 0.048 0.000 1.034 144 V CA -0.665 61.595 62.300 -0.067 0.000 0.893 144 V CB -0.116 31.666 31.823 -0.070 0.000 0.982 144 V HN 0.668 nan 8.190 nan 0.000 0.452 145 F N 1.166 121.042 119.950 -0.122 0.000 2.741 145 F HA 0.761 5.287 4.527 -0.001 0.000 0.311 145 F C -0.420 175.343 175.800 -0.062 0.000 1.149 145 F CA -0.979 56.944 58.000 -0.128 0.000 0.930 145 F CB 1.460 40.324 39.000 -0.227 0.000 1.312 145 F HN 0.429 nan 8.300 nan 0.000 0.450 146 T N 0.475 115.128 114.554 0.165 0.000 2.855 146 T HA 0.749 5.099 4.350 -0.000 0.000 0.281 146 T C -0.749 174.077 174.700 0.211 0.000 1.007 146 T CA -0.725 61.432 62.100 0.095 0.000 1.009 146 T CB 1.593 70.492 68.868 0.051 0.000 0.983 146 T HN 0.650 nan 8.240 nan 0.000 0.455 147 I N 2.257 122.924 120.570 0.163 0.000 2.353 147 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 147 I C 0.876 177.110 176.117 0.195 0.000 0.992 147 I CA -0.717 60.700 61.300 0.195 0.000 1.268 147 I CB 1.375 39.409 38.000 0.057 0.000 1.387 147 I HN 0.787 nan 8.210 nan 0.000 0.478 148 R N 4.454 125.128 120.500 0.290 0.000 2.891 148 R HA 0.085 4.425 4.340 -0.000 0.000 0.248 148 R C 1.352 177.846 176.300 0.322 0.000 1.439 148 R CA 0.076 56.317 56.100 0.234 0.000 1.288 148 R CB 0.183 30.593 30.300 0.183 0.000 1.212 148 R HN 0.865 nan 8.270 nan 0.000 0.605 149 T N -0.096 114.603 114.554 0.243 0.000 2.714 149 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 149 T C 1.693 176.536 174.700 0.238 0.000 1.036 149 T CA 1.479 63.733 62.100 0.256 0.000 1.148 149 T CB -0.177 68.769 68.868 0.129 0.000 0.856 149 T HN 0.481 nan 8.240 nan 0.000 0.462 150 A N 0.717 123.621 122.820 0.140 0.000 2.277 150 A HA 0.212 4.532 4.320 -0.000 0.000 0.208 150 A C 2.151 179.742 177.584 0.012 0.000 1.202 150 A CA 1.042 53.122 52.037 0.071 0.000 0.762 150 A CB -0.610 18.416 19.000 0.042 0.000 0.770 150 A HN 0.561 nan 8.150 nan 0.000 0.487 151 S N -1.606 114.079 115.700 -0.025 0.000 2.701 151 S HA 0.460 4.930 4.470 -0.000 0.000 0.242 151 S C -0.300 173.947 174.600 -0.588 0.000 1.025 151 S CA -0.386 57.622 58.200 -0.320 0.000 1.016 151 S CB 0.031 62.949 63.200 -0.470 0.000 0.977 151 S HN 0.428 nan 8.310 nan 0.000 0.546 152 F N 1.290 121.255 119.950 0.024 0.000 2.679 152 F HA 0.514 5.040 4.527 -0.001 0.000 0.341 152 F C -0.227 175.584 175.800 0.018 0.000 1.095 152 F CA -1.247 56.766 58.000 0.022 0.000 1.004 152 F CB 0.891 39.910 39.000 0.031 0.000 1.388 152 F HN -0.156 nan 8.300 nan 0.000 0.505 153 D N 0.612 121.151 120.400 0.233 0.000 2.278 153 D HA 0.395 5.035 4.640 -0.000 0.000 0.245 153 D C -0.691 175.672 176.300 0.105 0.000 1.052 153 D CA -0.366 53.708 54.000 0.124 0.000 0.834 153 D CB 2.127 42.977 40.800 0.085 0.000 1.194 153 D HN 0.603 nan 8.370 nan 0.000 0.481 154 A N 2.025 124.889 122.820 0.073 0.000 2.981 154 A HA 0.410 4.730 4.320 -0.000 0.000 0.280 154 A C 0.639 178.242 177.584 0.032 0.000 1.797 154 A CA -0.334 51.731 52.037 0.047 0.000 1.456 154 A CB -0.660 18.360 19.000 0.035 0.000 1.057 154 A HN 0.565 nan 8.150 nan 0.000 0.602 155 A N 1.395 124.234 122.820 0.031 0.000 2.440 155 A HA 0.690 5.010 4.320 -0.000 0.000 0.251 155 A C 1.020 178.610 177.584 0.010 0.000 1.089 155 A CA 0.633 52.683 52.037 0.021 0.000 0.779 155 A CB 0.190 19.204 19.000 0.023 0.000 1.022 155 A HN 2.150 nan 8.150 nan 0.000 0.492 156 G N 0.013 108.817 108.800 0.007 0.000 2.491 156 G HA2 0.379 4.339 3.960 -0.000 0.000 0.183 156 G HA3 0.379 4.339 3.960 -0.000 0.000 0.183 156 G C 0.042 174.942 174.900 0.002 0.000 1.221 156 G CA 0.589 45.691 45.100 0.002 0.000 0.996 156 G HN 0.990 nan 8.290 nan 0.000 0.474 157 E N -1.871 118.329 120.200 -0.001 0.000 4.979 157 E HA -0.206 4.144 4.350 -0.000 0.000 0.189 157 E C 1.004 177.603 176.600 -0.002 0.000 1.006 157 E CA 1.503 57.902 56.400 -0.001 0.000 2.188 157 E CB -1.560 28.140 29.700 0.000 0.000 1.757 157 E HN 1.474 nan 8.360 nan 0.000 0.479 158 G N 1.067 109.867 108.800 -0.001 0.000 2.955 158 G HA2 0.595 4.555 3.960 -0.000 0.000 0.336 158 G HA3 0.595 4.555 3.960 -0.000 0.000 0.336 158 G C -0.158 174.741 174.900 -0.002 0.000 1.264 158 G CA 0.229 45.328 45.100 -0.001 0.000 1.096 158 G HN 0.292 nan 8.290 nan 0.000 0.486 159 G N 0.355 109.153 108.800 -0.003 0.000 2.597 159 G HA2 0.495 4.455 3.960 -0.000 0.000 0.317 159 G HA3 0.495 4.455 3.960 -0.000 0.000 0.317 159 G C 0.902 175.800 174.900 -0.004 0.000 1.230 159 G CA 0.148 45.246 45.100 -0.004 0.000 0.996 159 G HN 0.548 nan 8.290 nan 0.000 0.490 160 T N -2.534 112.017 114.554 -0.004 0.000 3.219 160 T HA 0.388 4.738 4.350 -0.000 0.000 0.249 160 T C 1.325 176.023 174.700 -0.003 0.000 1.099 160 T CA 1.031 63.129 62.100 -0.003 0.000 0.988 160 T CB -0.338 68.528 68.868 -0.002 0.000 0.999 160 T HN 2.122 nan 8.240 nan 0.000 0.550 161 A N 2.616 125.433 122.820 -0.004 0.000 2.203 161 A HA -0.063 4.256 4.320 -0.000 0.000 0.279 161 A C -1.186 176.396 177.584 -0.004 0.000 1.396 161 A CA 0.124 52.158 52.037 -0.005 0.000 0.747 161 A CB -1.825 17.172 19.000 -0.005 0.000 1.151 161 A HN 0.630 nan 8.150 nan 0.000 0.345 162 P HA 0.375 nan 4.420 nan 0.000 0.277 162 P C 0.925 178.224 177.300 -0.002 0.000 1.276 162 P CA -0.214 62.885 63.100 -0.002 0.000 0.788 162 P CB 0.641 32.340 31.700 -0.001 0.000 1.114 163 V N 0.134 120.048 119.914 0.000 0.000 3.367 163 V HA -0.006 4.114 4.120 -0.000 0.000 0.304 163 V C 0.184 176.277 176.094 -0.002 0.000 1.131 163 V CA 1.135 63.436 62.300 0.000 0.000 1.233 163 V CB 0.008 31.833 31.823 0.004 0.000 1.021 163 V HN 0.720 nan 8.190 nan 0.000 0.497 164 T N 5.941 120.494 114.554 -0.003 0.000 3.103 164 T HA 0.378 4.728 4.350 -0.000 0.000 0.352 164 T C -0.383 174.315 174.700 -0.004 0.000 1.048 164 T CA -0.469 61.628 62.100 -0.006 0.000 1.175 164 T CB 0.544 69.407 68.868 -0.008 0.000 1.029 164 T HN 0.795 nan 8.240 nan 0.000 0.498 165 E N 1.467 121.666 120.200 -0.002 0.000 3.466 165 E HA 0.658 5.008 4.350 -0.000 0.000 0.265 165 E C -0.180 176.419 176.600 -0.001 0.000 1.291 165 E CA -0.873 55.528 56.400 0.001 0.000 1.226 165 E CB 0.725 30.429 29.700 0.007 0.000 1.404 165 E HN 0.343 nan 8.360 nan 0.000 0.697 166 T N -0.033 114.523 114.554 0.003 0.000 2.933 166 T HA 0.595 4.944 4.350 -0.000 0.000 0.305 166 T C -0.961 173.745 174.700 0.009 0.000 1.092 166 T CA -0.743 61.359 62.100 0.004 0.000 1.008 166 T CB 1.727 70.601 68.868 0.010 0.000 1.102 166 T HN 0.546 nan 8.240 nan 0.000 0.469 167 A N 1.217 124.042 122.820 0.009 0.000 2.312 167 A HA 1.020 5.339 4.320 -0.000 0.000 0.310 167 A C 0.578 178.188 177.584 0.044 0.000 1.139 167 A CA -0.221 51.826 52.037 0.016 0.000 0.886 167 A CB 0.651 19.645 19.000 -0.010 0.000 1.350 167 A HN 1.014 nan 8.150 nan 0.000 0.479 168 A N -0.816 122.037 122.820 0.054 0.000 3.763 168 A HA 0.909 5.229 4.320 -0.000 0.000 0.173 168 A C 0.703 178.369 177.584 0.136 0.000 1.783 168 A CA 0.705 52.787 52.037 0.075 0.000 1.617 168 A CB -0.415 18.617 19.000 0.054 0.000 1.579 168 A HN 2.588 nan 8.150 nan 0.000 0.614 169 A N -3.271 119.625 122.820 0.126 0.000 2.799 169 A HA 0.814 5.134 4.320 -0.000 0.000 0.308 169 A C -0.832 176.816 177.584 0.106 0.000 1.108 169 A CA 0.192 52.332 52.037 0.172 0.000 0.600 169 A CB -0.314 18.738 19.000 0.088 0.000 1.452 169 A HN 2.587 nan 8.150 nan 0.000 0.617 170 A N -0.339 122.522 122.820 0.068 0.000 2.015 170 A HA 0.518 4.837 4.320 -0.000 0.000 0.261 170 A C -1.892 175.701 177.584 0.014 0.000 0.944 170 A CA 0.415 52.475 52.037 0.039 0.000 0.744 170 A CB 0.149 19.182 19.000 0.055 0.000 0.796 170 A HN 1.807 nan 8.150 nan 0.000 0.335 171 D N 3.548 123.944 120.400 -0.007 0.000 2.421 171 D HA 0.617 5.257 4.640 -0.000 0.000 0.254 171 D C -2.270 174.025 176.300 -0.007 0.000 1.238 171 D CA -0.916 53.071 54.000 -0.022 0.000 0.919 171 D CB 1.512 42.279 40.800 -0.055 0.000 1.152 171 D HN 0.342 nan 8.370 nan 0.000 0.552 172 P HA 0.305 nan 4.420 nan 0.000 0.280 172 P C 0.508 177.810 177.300 0.003 0.000 1.386 172 P CA -0.544 62.559 63.100 0.006 0.000 0.899 172 P CB 1.127 32.835 31.700 0.013 0.000 1.098 173 G N 2.843 111.643 108.800 -0.001 0.000 2.764 173 G HA2 0.138 4.098 3.960 -0.000 0.000 0.278 173 G HA3 0.138 4.098 3.960 -0.000 0.000 0.278 173 G C 0.446 175.348 174.900 0.003 0.000 0.686 173 G CA -0.182 44.918 45.100 -0.000 0.000 2.105 173 G HN 0.384 nan 8.290 nan 0.000 0.562 174 L N 0.794 122.022 121.223 0.008 0.000 2.731 174 L HA 0.285 4.625 4.340 -0.000 0.000 0.240 174 L C 1.114 177.991 176.870 0.011 0.000 1.120 174 L CA 0.390 55.235 54.840 0.008 0.000 0.913 174 L CB 0.196 42.261 42.059 0.010 0.000 1.213 174 L HN 0.451 nan 8.230 nan 0.000 0.515 175 S N -3.036 112.675 115.700 0.017 0.000 2.625 175 S HA 0.846 5.316 4.470 -0.000 0.000 0.271 175 S C -0.560 174.061 174.600 0.035 0.000 1.161 175 S CA -0.734 57.480 58.200 0.024 0.000 0.820 175 S CB 2.261 65.482 63.200 0.035 0.000 1.137 175 S HN -0.150 nan 8.310 nan 0.000 0.470 176 S N -0.004 115.721 115.700 0.043 0.000 2.550 176 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 176 S C -2.023 172.632 174.600 0.092 0.000 1.145 176 S CA -0.830 57.411 58.200 0.068 0.000 0.852 176 S CB 1.134 64.352 63.200 0.030 0.000 1.119 176 S HN 0.846 nan 8.310 nan 0.000 0.465 177 W N 2.963 124.232 121.300 -0.052 0.000 2.316 177 W HA 0.560 5.219 4.660 -0.000 0.000 0.311 177 W C 0.067 176.525 176.519 -0.101 0.000 1.217 177 W CA -0.195 57.081 57.345 -0.115 0.000 1.199 177 W CB 0.597 29.933 29.460 -0.207 0.000 1.202 177 W HN 0.393 nan 8.180 nan 0.000 0.528 178 V N 4.630 123.979 119.914 -0.942 0.000 2.627 178 V HA 0.468 4.587 4.120 -0.000 0.000 0.239 178 V C 0.752 176.017 176.094 -1.382 0.000 1.077 178 V CA 1.077 62.843 62.300 -0.890 0.000 1.103 178 V CB -0.448 31.097 31.823 -0.463 0.000 0.802 178 V HN 0.714 nan 8.190 nan 0.000 0.482 179 A N -1.221 120.762 122.820 -1.396 0.000 2.599 179 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 179 A C -2.104 175.380 177.584 -0.167 0.000 1.101 179 A CA -0.486 51.044 52.037 -0.845 0.000 0.674 179 A CB 1.697 20.465 19.000 -0.387 0.000 1.277 179 A HN 0.150 nan 8.150 nan 0.000 0.419 180 D N 0.347 120.883 120.400 0.227 0.000 2.879 180 D HA 0.447 5.087 4.640 -0.000 0.000 0.236 180 D C -1.387 175.013 176.300 0.168 0.000 1.171 180 D CA -0.014 54.181 54.000 0.324 0.000 0.868 180 D CB 2.241 43.334 40.800 0.487 0.000 1.598 180 D HN 0.585 nan 8.370 nan 0.000 0.497 181 E N 2.202 122.472 120.200 0.118 0.000 2.255 181 E HA 0.329 4.678 4.350 -0.000 0.000 0.245 181 E C -1.295 175.351 176.600 0.076 0.000 0.909 181 E CA -0.599 55.844 56.400 0.072 0.000 0.747 181 E CB 1.533 31.253 29.700 0.034 0.000 1.215 181 E HN 0.124 nan 8.360 nan 0.000 0.424 182 V N 3.487 123.451 119.914 0.084 0.000 2.509 182 V HA 0.689 4.808 4.120 -0.000 0.000 0.284 182 V C -0.234 175.900 176.094 0.067 0.000 1.047 182 V CA -0.265 62.084 62.300 0.082 0.000 0.952 182 V CB 1.179 33.055 31.823 0.089 0.000 0.988 182 V HN 0.728 nan 8.190 nan 0.000 0.469 183 A N 6.027 128.892 122.820 0.075 0.000 2.328 183 A HA 0.530 4.849 4.320 -0.000 0.000 0.284 183 A C 0.131 177.788 177.584 0.122 0.000 1.160 183 A CA -0.534 51.550 52.037 0.078 0.000 0.818 183 A CB 0.221 19.269 19.000 0.080 0.000 1.087 183 A HN 0.846 nan 8.150 nan 0.000 0.504 184 E N 1.653 121.922 120.200 0.115 0.000 2.292 184 E HA 0.130 4.480 4.350 -0.000 0.000 0.265 184 E C -0.505 176.224 176.600 0.214 0.000 1.093 184 E CA 0.394 56.873 56.400 0.133 0.000 0.922 184 E CB 0.889 30.652 29.700 0.105 0.000 1.001 184 E HN 0.410 nan 8.360 nan 0.000 0.444 185 S N 3.304 119.111 115.700 0.179 0.000 2.653 185 S HA 0.165 4.634 4.470 -0.000 0.000 0.272 185 S C -0.127 174.524 174.600 0.084 0.000 1.221 185 S CA -0.688 57.614 58.200 0.171 0.000 1.149 185 S CB 0.263 63.556 63.200 0.154 0.000 1.029 185 S HN 0.232 nan 8.310 nan 0.000 0.481 186 D N 3.524 123.967 120.400 0.073 0.000 2.368 186 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 186 D C 0.769 177.072 176.300 0.005 0.000 1.112 186 D CA 0.143 54.166 54.000 0.039 0.000 0.834 186 D CB 0.541 41.370 40.800 0.049 0.000 0.953 186 D HN 0.646 nan 8.370 nan 0.000 0.505 187 R N -0.016 120.467 120.500 -0.027 0.000 2.960 187 R HA 0.654 4.994 4.340 -0.000 0.000 0.249 187 R C -2.849 173.405 176.300 -0.077 0.000 1.192 187 R CA -1.805 54.257 56.100 -0.063 0.000 1.035 187 R CB -0.810 29.428 30.300 -0.103 0.000 1.234 187 R HN -0.356 nan 8.270 nan 0.000 0.493 188 P HA -0.121 nan 4.420 nan 0.000 0.260 188 P C -0.696 176.549 177.300 -0.091 0.000 1.172 188 P CA 0.475 63.532 63.100 -0.072 0.000 0.760 188 P CB 0.360 32.016 31.700 -0.073 0.000 0.773 189 E N 3.021 123.186 120.200 -0.058 0.000 2.415 189 E HA -0.059 4.291 4.350 -0.000 0.000 0.263 189 E C 1.070 177.635 176.600 -0.058 0.000 0.995 189 E CA -0.130 56.239 56.400 -0.051 0.000 0.915 189 E CB 0.517 30.209 29.700 -0.015 0.000 0.951 189 E HN 0.284 nan 8.360 nan 0.000 0.449 190 L N 5.005 126.181 121.223 -0.078 0.000 2.010 190 L HA -0.329 4.011 4.340 -0.000 0.000 0.219 190 L C 2.447 179.311 176.870 -0.009 0.000 1.077 190 L CA 2.944 57.748 54.840 -0.060 0.000 0.773 190 L CB -1.182 40.849 42.059 -0.046 0.000 0.892 190 L HN 0.806 nan 8.230 nan 0.000 0.436 191 T N -4.114 110.447 114.554 0.011 0.000 2.881 191 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 191 T C 1.727 176.441 174.700 0.024 0.000 1.068 191 T CA 1.378 63.494 62.100 0.027 0.000 1.131 191 T CB -0.690 68.198 68.868 0.034 0.000 0.871 191 T HN 0.549 nan 8.240 nan 0.000 0.479 192 S N 1.207 116.913 115.700 0.010 0.000 2.483 192 S HA 0.581 5.050 4.470 -0.000 0.000 0.221 192 S C 1.280 175.881 174.600 0.002 0.000 1.030 192 S CA -0.070 58.135 58.200 0.010 0.000 0.925 192 S CB -0.450 62.753 63.200 0.005 0.000 0.795 192 S HN 0.788 nan 8.310 nan 0.000 0.511 193 A N 3.263 126.075 122.820 -0.013 0.000 2.586 193 A HA 0.223 4.543 4.320 -0.000 0.000 0.231 193 A C 1.551 179.131 177.584 -0.008 0.000 1.055 193 A CA -0.118 51.904 52.037 -0.024 0.000 0.756 193 A CB 0.213 19.182 19.000 -0.052 0.000 0.988 193 A HN 0.537 nan 8.150 nan 0.000 0.509 194 R N 1.285 121.778 120.500 -0.011 0.000 2.254 194 R HA 0.123 4.462 4.340 -0.000 0.000 0.195 194 R C -0.041 176.258 176.300 -0.002 0.000 0.957 194 R CA 0.538 56.638 56.100 -0.000 0.000 1.024 194 R CB 0.016 30.315 30.300 -0.002 0.000 0.952 194 R HN 0.707 nan 8.270 nan 0.000 0.484 195 R N 0.547 121.031 120.500 -0.025 0.000 2.621 195 R HA 0.582 4.922 4.340 -0.000 0.000 0.284 195 R C -1.420 174.826 176.300 -0.090 0.000 0.998 195 R CA -0.663 55.411 56.100 -0.044 0.000 0.895 195 R CB 3.081 33.350 30.300 -0.050 0.000 1.195 195 R HN -0.173 nan 8.270 nan 0.000 0.450 196 V N 2.894 122.721 119.914 -0.145 0.000 2.686 196 V HA 0.430 4.549 4.120 -0.000 0.000 0.306 196 V C -0.757 175.100 176.094 -0.394 0.000 1.065 196 V CA -0.857 61.287 62.300 -0.262 0.000 0.894 196 V CB 2.361 34.011 31.823 -0.290 0.000 1.004 196 V HN 0.457 nan 8.190 nan 0.000 0.424 197 V N 3.194 122.912 119.914 -0.326 0.000 2.350 197 V HA 0.494 4.614 4.120 -0.000 0.000 0.285 197 V C 0.090 176.019 176.094 -0.275 0.000 1.014 197 V CA -0.203 61.915 62.300 -0.305 0.000 0.831 197 V CB 1.624 33.317 31.823 -0.216 0.000 1.000 197 V HN 0.883 nan 8.190 nan 0.000 0.433 198 S N 2.903 118.432 115.700 -0.285 0.000 2.509 198 S HA 0.795 5.265 4.470 -0.000 0.000 0.297 198 S C 0.375 174.948 174.600 -0.046 0.000 1.118 198 S CA -0.456 57.699 58.200 -0.074 0.000 1.074 198 S CB 1.830 65.076 63.200 0.076 0.000 1.038 198 S HN 0.990 nan 8.310 nan 0.000 0.498 199 G N 0.699 109.540 108.800 0.068 0.000 2.416 199 G HA2 0.641 4.601 3.960 -0.000 0.000 0.329 199 G HA3 0.641 4.601 3.960 -0.000 0.000 0.329 199 G C 0.053 175.132 174.900 0.297 0.000 1.173 199 G CA -0.623 44.493 45.100 0.026 0.000 0.929 199 G HN 0.808 nan 8.290 nan 0.000 0.475 200 G N 0.398 109.306 108.800 0.180 0.000 3.039 200 G HA2 0.384 4.344 3.960 -0.000 0.000 0.159 200 G HA3 0.384 4.344 3.960 -0.000 0.000 0.159 200 G C 0.953 176.023 174.900 0.284 0.000 1.284 200 G CA -0.360 44.843 45.100 0.171 0.000 0.996 200 G HN 0.642 nan 8.290 nan 0.000 0.592 201 R N -0.754 119.869 120.500 0.205 0.000 2.161 201 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 201 R C 2.318 178.775 176.300 0.262 0.000 1.055 201 R CA 1.435 57.709 56.100 0.289 0.000 0.996 201 R CB -0.686 29.712 30.300 0.163 0.000 0.901 201 R HN 0.513 nan 8.270 nan 0.000 0.456 202 G N 0.948 109.837 108.800 0.148 0.000 2.516 202 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.221 202 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.221 202 G C 1.217 176.188 174.900 0.118 0.000 1.107 202 G CA 0.671 45.837 45.100 0.110 0.000 0.747 202 G HN 0.288 nan 8.290 nan 0.000 0.567 203 L N -0.105 121.174 121.223 0.093 0.000 2.291 203 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 203 L C 2.624 179.592 176.870 0.163 0.000 1.120 203 L CA 0.846 55.718 54.840 0.053 0.000 0.799 203 L CB -0.134 41.938 42.059 0.022 0.000 0.925 203 L HN 0.379 nan 8.230 nan 0.000 0.446 204 G N -0.512 108.335 108.800 0.078 0.000 2.480 204 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.246 204 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.246 204 G C 0.442 175.224 174.900 -0.196 0.000 1.073 204 G CA 0.662 45.792 45.100 0.051 0.000 0.643 204 G HN 0.576 nan 8.290 nan 0.000 0.525 205 S N -1.969 113.426 115.700 -0.510 0.000 2.671 205 S HA 0.719 5.189 4.470 -0.000 0.000 0.277 205 S C 0.427 174.706 174.600 -0.536 0.000 1.165 205 S CA 0.344 58.275 58.200 -0.448 0.000 0.822 205 S CB 1.901 65.036 63.200 -0.108 0.000 1.150 205 S HN 0.396 nan 8.310 nan 0.000 0.479 206 K N 0.353 120.664 120.400 -0.149 0.000 2.167 206 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 206 K C 1.945 178.575 176.600 0.049 0.000 1.052 206 K CA 1.161 57.443 56.287 -0.008 0.000 0.956 206 K CB -0.226 32.306 32.500 0.054 0.000 0.735 206 K HN 0.717 nan 8.250 nan 0.000 0.451 207 E N 0.388 120.605 120.200 0.030 0.000 2.031 207 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 207 E C 1.622 178.277 176.600 0.093 0.000 0.994 207 E CA 1.583 58.016 56.400 0.056 0.000 0.800 207 E CB -0.102 29.616 29.700 0.030 0.000 0.752 207 E HN 0.180 nan 8.360 nan 0.000 0.447 208 S N 0.142 115.898 115.700 0.094 0.000 2.469 208 S HA -0.107 4.362 4.470 -0.000 0.000 0.238 208 S C 1.338 176.019 174.600 0.136 0.000 0.998 208 S CA 0.546 58.851 58.200 0.175 0.000 0.957 208 S CB -0.419 62.987 63.200 0.345 0.000 0.764 208 S HN 0.306 nan 8.310 nan 0.000 0.514 209 F N 2.239 122.174 119.950 -0.024 0.000 2.408 209 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 209 F C 2.195 178.021 175.800 0.043 0.000 1.090 209 F CA 0.393 58.396 58.000 0.005 0.000 1.427 209 F CB -0.410 38.616 39.000 0.043 0.000 1.070 209 F HN 0.206 nan 8.300 nan 0.000 0.549 210 A N 0.750 123.668 122.820 0.164 0.000 1.972 210 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 210 A C 2.228 179.823 177.584 0.018 0.000 1.169 210 A CA 1.702 53.802 52.037 0.105 0.000 0.635 210 A CB -1.304 17.755 19.000 0.098 0.000 0.810 210 A HN 0.595 nan 8.150 nan 0.000 0.446 211 I N -3.413 117.148 120.570 -0.015 0.000 2.614 211 I HA -0.124 4.046 4.170 -0.000 0.000 0.258 211 I C 1.739 177.777 176.117 -0.132 0.000 1.189 211 I CA 0.965 62.232 61.300 -0.055 0.000 1.462 211 I CB -0.274 37.703 38.000 -0.038 0.000 1.092 211 I HN 0.080 nan 8.210 nan 0.000 0.442 212 I N 1.950 122.384 120.570 -0.226 0.000 2.277 212 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 212 I C 2.580 178.578 176.117 -0.198 0.000 1.094 212 I CA 1.383 62.493 61.300 -0.317 0.000 1.393 212 I CB -1.131 36.468 38.000 -0.668 0.000 1.078 212 I HN 0.350 nan 8.210 nan 0.000 0.417 213 E N 0.474 120.607 120.200 -0.112 0.000 2.077 213 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 213 E C 2.021 178.599 176.600 -0.037 0.000 0.989 213 E CA 1.054 57.438 56.400 -0.026 0.000 0.800 213 E CB -0.035 29.718 29.700 0.088 0.000 0.746 213 E HN 0.499 nan 8.360 nan 0.000 0.452 214 E N 0.570 120.750 120.200 -0.033 0.000 2.038 214 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 214 E C 2.198 178.769 176.600 -0.048 0.000 1.000 214 E CA 0.876 57.259 56.400 -0.029 0.000 0.803 214 E CB -0.145 29.543 29.700 -0.021 0.000 0.750 214 E HN 0.097 nan 8.360 nan 0.000 0.448 215 L N 1.065 122.246 121.223 -0.070 0.000 2.042 215 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 215 L C 2.185 179.006 176.870 -0.082 0.000 1.076 215 L CA 2.125 56.918 54.840 -0.077 0.000 0.749 215 L CB -0.711 41.288 42.059 -0.099 0.000 0.893 215 L HN 0.047 nan 8.230 nan 0.000 0.432 216 A N -0.697 122.065 122.820 -0.098 0.000 1.865 216 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 216 A C 2.050 179.587 177.584 -0.080 0.000 1.191 216 A CA 1.983 53.957 52.037 -0.105 0.000 0.623 216 A CB -0.999 17.924 19.000 -0.128 0.000 0.826 216 A HN 0.536 nan 8.150 nan 0.000 0.444 217 D N -0.522 119.841 120.400 -0.062 0.000 2.123 217 D HA -0.164 4.475 4.640 -0.000 0.000 0.196 217 D C 1.889 178.164 176.300 -0.040 0.000 0.992 217 D CA 1.742 55.715 54.000 -0.045 0.000 0.833 217 D CB -0.264 40.520 40.800 -0.027 0.000 0.954 217 D HN 0.379 nan 8.370 nan 0.000 0.455 218 K N 0.509 120.884 120.400 -0.040 0.000 2.160 218 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 218 K C 1.804 178.380 176.600 -0.039 0.000 1.047 218 K CA 0.847 57.113 56.287 -0.036 0.000 0.930 218 K CB -0.287 32.191 32.500 -0.036 0.000 0.720 218 K HN 0.160 nan 8.250 nan 0.000 0.450 219 L N -1.125 120.069 121.223 -0.049 0.000 2.607 219 L HA 0.249 4.589 4.340 -0.000 0.000 0.228 219 L C 0.863 177.704 176.870 -0.049 0.000 1.123 219 L CA 0.222 55.032 54.840 -0.049 0.000 0.890 219 L CB 0.148 42.171 42.059 -0.060 0.000 1.103 219 L HN 0.439 nan 8.230 nan 0.000 0.468 220 G N 0.893 109.663 108.800 -0.049 0.000 2.249 220 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 220 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 220 G C 0.307 175.170 174.900 -0.061 0.000 1.036 220 G CA 0.339 45.410 45.100 -0.048 0.000 0.824 220 G HN 0.498 nan 8.290 nan 0.000 0.504 221 A N -0.813 121.960 122.820 -0.080 0.000 2.256 221 A HA 1.018 5.338 4.320 -0.000 0.000 0.318 221 A C 0.659 178.164 177.584 -0.132 0.000 1.103 221 A CA 0.473 52.450 52.037 -0.101 0.000 0.860 221 A CB 1.191 20.122 19.000 -0.115 0.000 1.182 221 A HN 2.034 nan 8.150 nan 0.000 0.501 222 A N -0.431 122.294 122.820 -0.157 0.000 2.282 222 A HA 0.632 4.952 4.320 -0.000 0.000 0.319 222 A C -0.454 176.968 177.584 -0.270 0.000 1.121 222 A CA -0.432 51.474 52.037 -0.219 0.000 0.836 222 A CB 0.637 19.522 19.000 -0.192 0.000 1.146 222 A HN 1.019 nan 8.150 nan 0.000 0.494 223 V N 1.112 120.782 119.914 -0.407 0.000 2.427 223 V HA 0.635 4.754 4.120 -0.000 0.000 0.286 223 V C 0.906 176.848 176.094 -0.253 0.000 1.034 223 V CA 0.230 62.319 62.300 -0.352 0.000 0.893 223 V CB 1.134 32.708 31.823 -0.416 0.000 0.982 223 V HN 1.166 nan 8.190 nan 0.000 0.452 224 G N 2.424 111.211 108.800 -0.020 0.000 2.735 224 G HA2 0.910 4.870 3.960 -0.000 0.000 0.301 224 G HA3 0.910 4.870 3.960 -0.000 0.000 0.301 224 G C -0.908 174.221 174.900 0.381 0.000 1.279 224 G CA -0.225 44.970 45.100 0.158 0.000 1.019 224 G HN 1.194 nan 8.290 nan 0.000 0.497 225 A N -0.671 122.404 122.820 0.425 0.000 2.610 225 A HA 0.826 5.146 4.320 -0.000 0.000 0.291 225 A C -0.112 177.696 177.584 0.374 0.000 1.086 225 A CA 0.105 52.407 52.037 0.442 0.000 0.677 225 A CB 1.086 20.345 19.000 0.432 0.000 1.278 225 A HN 1.894 nan 8.150 nan 0.000 0.414 226 S N -0.039 115.820 115.700 0.265 0.000 2.722 226 S HA 0.551 5.021 4.470 -0.000 0.000 0.292 226 S C 1.077 175.752 174.600 0.126 0.000 1.135 226 S CA -0.161 58.157 58.200 0.196 0.000 1.003 226 S CB 1.457 64.666 63.200 0.015 0.000 1.067 226 S HN 0.940 nan 8.310 nan 0.000 0.546 227 R N 0.375 120.935 120.500 0.100 0.000 2.094 227 R HA -0.157 4.182 4.340 -0.000 0.000 0.239 227 R C 2.372 178.658 176.300 -0.023 0.000 1.137 227 R CA 1.778 57.900 56.100 0.037 0.000 0.943 227 R CB -1.259 29.062 30.300 0.035 0.000 0.850 227 R HN 0.856 nan 8.270 nan 0.000 0.433 228 A N 0.835 123.643 122.820 -0.020 0.000 1.884 228 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 228 A C 2.416 179.884 177.584 -0.193 0.000 1.197 228 A CA 2.350 54.344 52.037 -0.072 0.000 0.637 228 A CB -1.140 17.852 19.000 -0.014 0.000 0.827 228 A HN 0.602 nan 8.150 nan 0.000 0.450 229 A N -0.449 122.314 122.820 -0.094 0.000 1.908 229 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 229 A C 2.409 179.789 177.584 -0.340 0.000 1.181 229 A CA 2.655 54.595 52.037 -0.161 0.000 0.627 229 A CB -1.287 17.839 19.000 0.210 0.000 0.818 229 A HN 1.320 nan 8.150 nan 0.000 0.445 230 V N -2.018 117.781 119.914 -0.192 0.000 2.379 230 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 230 V C 1.806 177.769 176.094 -0.219 0.000 1.044 230 V CA 2.353 64.535 62.300 -0.198 0.000 1.036 230 V CB -0.914 30.846 31.823 -0.106 0.000 0.664 230 V HN 0.362 nan 8.190 nan 0.000 0.453 231 D N 1.358 121.641 120.400 -0.195 0.000 2.117 231 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 231 D C 2.308 178.469 176.300 -0.231 0.000 0.987 231 D CA 2.032 55.929 54.000 -0.171 0.000 0.829 231 D CB -0.304 40.421 40.800 -0.126 0.000 0.961 231 D HN 0.571 nan 8.370 nan 0.000 0.460 232 S N -0.920 114.543 115.700 -0.396 0.000 2.607 232 S HA 0.214 4.684 4.470 -0.000 0.000 0.224 232 S C 1.610 175.981 174.600 -0.381 0.000 0.969 232 S CA 0.635 58.550 58.200 -0.475 0.000 0.927 232 S CB 0.413 63.088 63.200 -0.875 0.000 0.772 232 S HN 0.463 nan 8.310 nan 0.000 0.533 233 G N 0.595 109.206 108.800 -0.314 0.000 2.159 233 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.256 233 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.256 233 G C 0.536 175.387 174.900 -0.081 0.000 0.977 233 G CA 0.349 45.349 45.100 -0.165 0.000 0.652 233 G HN 0.510 nan 8.290 nan 0.000 0.531 234 Y N 0.072 120.224 120.300 -0.245 0.000 2.274 234 Y HA 0.438 4.987 4.550 -0.000 0.000 0.290 234 Y C 1.795 177.284 175.900 -0.684 0.000 1.145 234 Y CA 0.864 58.726 58.100 -0.398 0.000 1.203 234 Y CB -0.436 37.769 38.460 -0.424 0.000 0.984 234 Y HN 1.039 nan 8.280 nan 0.000 0.533 235 A N -0.658 121.869 122.820 -0.488 0.000 2.612 235 A HA 0.561 4.880 4.320 -0.000 0.000 0.293 235 A C -2.805 174.445 177.584 -0.558 0.000 1.075 235 A CA -1.486 50.148 52.037 -0.672 0.000 0.680 235 A CB 0.817 19.346 19.000 -0.786 0.000 1.279 235 A HN -0.173 nan 8.150 nan 0.000 0.411 236 P HA 0.050 nan 4.420 nan 0.000 0.271 236 P C 0.397 177.495 177.300 -0.337 0.000 1.216 236 P CA -0.085 62.705 63.100 -0.517 0.000 0.776 236 P CB 0.633 31.973 31.700 -0.600 0.000 0.881 237 N N 1.571 120.171 118.700 -0.168 0.000 2.348 237 N HA -0.234 4.506 4.740 -0.000 0.000 0.185 237 N C 1.119 176.646 175.510 0.030 0.000 1.019 237 N CA 0.952 53.969 53.050 -0.056 0.000 0.880 237 N CB -0.116 38.350 38.487 -0.036 0.000 0.965 237 N HN 0.376 nan 8.380 nan 0.000 0.437 238 D N -0.194 120.225 120.400 0.032 0.000 2.221 238 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 238 D C 0.688 177.220 176.300 0.386 0.000 0.982 238 D CA 0.929 55.037 54.000 0.180 0.000 0.857 238 D CB -0.165 40.756 40.800 0.201 0.000 0.934 238 D HN 0.359 nan 8.370 nan 0.000 0.475 239 W N 1.295 122.622 121.300 0.046 0.000 3.388 239 W HA 0.291 4.951 4.660 -0.000 0.000 0.324 239 W C 0.546 177.122 176.519 0.094 0.000 1.250 239 W CA -0.668 56.720 57.345 0.073 0.000 1.809 239 W CB -1.410 28.103 29.460 0.089 0.000 1.083 239 W HN 0.062 nan 8.180 nan 0.000 0.685 240 Q N 1.072 121.036 119.800 0.273 0.000 2.296 240 Q HA 0.309 4.648 4.340 -0.000 0.000 0.262 240 Q C -0.507 175.597 176.000 0.173 0.000 0.981 240 Q CA 0.075 56.005 55.803 0.212 0.000 0.905 240 Q CB 1.108 29.929 28.738 0.138 0.000 1.186 240 Q HN -0.203 nan 8.270 nan 0.000 0.399 241 V N 4.220 124.244 119.914 0.183 0.000 2.427 241 V HA 0.848 4.968 4.120 -0.000 0.000 0.286 241 V C 0.544 176.586 176.094 -0.087 0.000 1.034 241 V CA 0.570 62.902 62.300 0.054 0.000 0.893 241 V CB 0.972 32.843 31.823 0.081 0.000 0.982 241 V HN 1.034 nan 8.190 nan 0.000 0.452 242 G N 3.433 112.174 108.800 -0.099 0.000 2.369 242 G HA2 0.015 3.975 3.960 -0.000 0.000 0.295 242 G HA3 0.015 3.975 3.960 -0.000 0.000 0.295 242 G C 0.083 174.964 174.900 -0.032 0.000 1.298 242 G CA 0.099 45.140 45.100 -0.098 0.000 0.940 242 G HN 0.543 nan 8.290 nan 0.000 0.536 243 Q N -1.047 118.743 119.800 -0.017 0.000 2.234 243 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 243 Q C 2.092 178.095 176.000 0.006 0.000 0.980 243 Q CA 2.537 58.337 55.803 -0.005 0.000 0.869 243 Q CB -0.201 28.537 28.738 -0.000 0.000 0.912 243 Q HN 0.604 nan 8.270 nan 0.000 0.436 244 T N -1.084 113.480 114.554 0.016 0.000 3.031 244 T HA 0.153 4.502 4.350 -0.000 0.000 0.254 244 T C 0.794 175.512 174.700 0.029 0.000 1.060 244 T CA 0.504 62.617 62.100 0.021 0.000 1.135 244 T CB 0.347 69.230 68.868 0.026 0.000 0.896 244 T HN 0.435 nan 8.240 nan 0.000 0.472 245 G N 1.293 110.115 108.800 0.037 0.000 3.227 245 G HA2 0.456 4.416 3.960 -0.000 0.000 0.171 245 G HA3 0.456 4.416 3.960 -0.000 0.000 0.171 245 G C -0.630 174.297 174.900 0.045 0.000 1.463 245 G CA -0.621 44.510 45.100 0.051 0.000 1.016 245 G HN 0.231 nan 8.290 nan 0.000 0.594 246 K N -0.506 119.927 120.400 0.056 0.000 2.130 246 K HA 0.507 4.827 4.320 -0.000 0.000 0.268 246 K C -1.127 175.489 176.600 0.027 0.000 0.983 246 K CA -0.479 55.837 56.287 0.049 0.000 0.893 246 K CB 2.401 34.941 32.500 0.067 0.000 1.066 246 K HN 0.183 nan 8.250 nan 0.000 0.450 247 V N 4.816 124.742 119.914 0.020 0.000 2.328 247 V HA 0.365 4.484 4.120 -0.000 0.000 0.278 247 V C -0.425 175.680 176.094 0.017 0.000 1.021 247 V CA -0.507 61.792 62.300 -0.001 0.000 0.838 247 V CB 0.940 32.760 31.823 -0.006 0.000 0.999 247 V HN 0.574 nan 8.190 nan 0.000 0.447 248 V N 4.100 124.028 119.914 0.023 0.000 3.193 248 V HA 1.049 5.169 4.120 -0.000 0.000 0.320 248 V C 0.232 176.346 176.094 0.033 0.000 1.112 248 V CA -0.206 62.125 62.300 0.051 0.000 1.026 248 V CB 1.788 33.675 31.823 0.107 0.000 1.128 248 V HN 1.646 nan 8.190 nan 0.000 0.452 249 A N 1.594 124.444 122.820 0.050 0.000 3.411 249 A HA 0.618 4.938 4.320 -0.000 0.000 0.238 249 A C -2.172 175.443 177.584 0.051 0.000 1.140 249 A CA -0.676 51.381 52.037 0.033 0.000 0.980 249 A CB -0.425 18.574 19.000 -0.002 0.000 1.371 249 A HN 0.809 nan 8.150 nan 0.000 0.700 250 P HA 0.241 nan 4.420 nan 0.000 0.286 250 P C 0.458 177.797 177.300 0.064 0.000 1.293 250 P CA -0.004 63.137 63.100 0.068 0.000 0.770 250 P CB 0.950 32.693 31.700 0.073 0.000 1.206 251 E N -1.007 119.221 120.200 0.047 0.000 2.076 251 E HA 0.048 4.397 4.350 -0.000 0.000 0.190 251 E C 0.501 177.141 176.600 0.065 0.000 0.979 251 E CA 0.661 57.088 56.400 0.045 0.000 0.807 251 E CB 0.038 29.756 29.700 0.030 0.000 0.761 251 E HN 0.230 nan 8.360 nan 0.000 0.454 252 L N 0.725 121.986 121.223 0.063 0.000 2.362 252 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 252 L C -1.677 175.250 176.870 0.096 0.000 0.998 252 L CA -0.940 53.944 54.840 0.074 0.000 0.820 252 L CB 1.541 43.617 42.059 0.028 0.000 1.270 252 L HN 0.080 nan 8.230 nan 0.000 0.415 253 Y N 4.418 124.726 120.300 0.013 0.000 2.349 253 Y HA 0.424 4.973 4.550 -0.000 0.000 0.324 253 Y C -0.988 174.918 175.900 0.010 0.000 1.005 253 Y CA -0.689 57.417 58.100 0.010 0.000 1.240 253 Y CB 1.459 39.927 38.460 0.014 0.000 1.117 253 Y HN 0.190 nan 8.280 nan 0.000 0.463 254 V N 5.744 125.584 119.914 -0.122 0.000 2.364 254 V HA 0.639 4.759 4.120 -0.000 0.000 0.272 254 V C 0.095 176.148 176.094 -0.069 0.000 1.036 254 V CA -0.464 61.809 62.300 -0.044 0.000 0.880 254 V CB 0.887 32.657 31.823 -0.088 0.000 0.991 254 V HN 0.876 nan 8.190 nan 0.000 0.460 255 A N 5.273 128.139 122.820 0.078 0.000 2.322 255 A HA 0.658 4.978 4.320 -0.000 0.000 0.327 255 A C -0.349 177.209 177.584 -0.043 0.000 1.394 255 A CA -0.442 51.643 52.037 0.080 0.000 0.921 255 A CB 0.976 20.097 19.000 0.202 0.000 1.153 255 A HN 1.063 nan 8.150 nan 0.000 0.523 256 V N 3.048 122.912 119.914 -0.083 0.000 2.370 256 V HA 0.697 4.816 4.120 -0.000 0.000 0.283 256 V C 0.733 176.759 176.094 -0.114 0.000 1.023 256 V CA 0.853 63.084 62.300 -0.116 0.000 0.857 256 V CB 0.484 32.213 31.823 -0.156 0.000 0.985 256 V HN 2.265 nan 8.190 nan 0.000 0.443 257 G N 5.695 114.437 108.800 -0.097 0.000 2.182 257 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.248 257 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.248 257 G C -0.284 174.591 174.900 -0.042 0.000 1.042 257 G CA 0.433 45.497 45.100 -0.061 0.000 0.775 257 G HN 1.045 nan 8.290 nan 0.000 0.501 258 I N 0.965 121.485 120.570 -0.083 0.000 2.447 258 I HA 0.250 4.419 4.170 -0.000 0.000 0.287 258 I C 1.613 177.662 176.117 -0.113 0.000 1.023 258 I CA -0.246 60.983 61.300 -0.119 0.000 1.083 258 I CB 1.820 39.694 38.000 -0.209 0.000 1.245 258 I HN 0.185 nan 8.210 nan 0.000 0.434 259 S N 3.581 119.236 115.700 -0.074 0.000 2.402 259 S HA -0.002 4.468 4.470 -0.000 0.000 0.229 259 S C 1.292 175.863 174.600 -0.048 0.000 1.021 259 S CA 0.695 58.869 58.200 -0.042 0.000 0.974 259 S CB -0.018 63.180 63.200 -0.004 0.000 0.800 259 S HN 1.212 nan 8.310 nan 0.000 0.484 260 G N 1.001 109.769 108.800 -0.053 0.000 2.526 260 G HA2 0.199 4.159 3.960 -0.000 0.000 0.225 260 G HA3 0.199 4.159 3.960 -0.000 0.000 0.225 260 G C -0.014 174.903 174.900 0.029 0.000 1.120 260 G CA -0.291 44.803 45.100 -0.010 0.000 0.904 260 G HN 1.094 nan 8.290 nan 0.000 0.498 261 A N -0.091 122.755 122.820 0.044 0.000 2.407 261 A HA 0.737 5.057 4.320 -0.000 0.000 0.248 261 A C 1.716 179.345 177.584 0.075 0.000 1.082 261 A CA 0.223 52.294 52.037 0.056 0.000 0.785 261 A CB 0.272 19.306 19.000 0.057 0.000 1.020 261 A HN 0.831 nan 8.150 nan 0.000 0.489 262 I N 0.468 121.070 120.570 0.054 0.000 2.145 262 I HA -0.368 3.802 4.170 -0.000 0.000 0.244 262 I C 2.410 178.557 176.117 0.050 0.000 1.075 262 I CA 2.031 63.359 61.300 0.046 0.000 1.332 262 I CB -0.297 37.729 38.000 0.043 0.000 1.033 262 I HN 0.769 nan 8.210 nan 0.000 0.410 263 Q N -0.709 119.126 119.800 0.060 0.000 2.234 263 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 263 Q C 2.013 178.053 176.000 0.067 0.000 0.980 263 Q CA 1.643 57.479 55.803 0.055 0.000 0.869 263 Q CB -0.483 28.288 28.738 0.056 0.000 0.912 263 Q HN 0.603 nan 8.270 nan 0.000 0.436 264 H N -0.414 118.663 119.070 0.011 0.000 2.384 264 H HA 0.111 4.666 4.556 -0.001 0.000 0.300 264 H C 1.530 176.842 175.328 -0.027 0.000 1.057 264 H CA 0.903 56.958 56.048 0.012 0.000 1.370 264 H CB 0.065 29.843 29.762 0.027 0.000 1.417 264 H HN 0.130 nan 8.280 nan 0.000 0.527 265 L N 0.061 121.300 121.223 0.027 0.000 2.079 265 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 265 L C 2.738 179.538 176.870 -0.118 0.000 1.081 265 L CA 1.000 55.801 54.840 -0.063 0.000 0.752 265 L CB -0.885 41.164 42.059 -0.018 0.000 0.896 265 L HN 0.434 nan 8.230 nan 0.000 0.433 266 A N 0.395 123.171 122.820 -0.073 0.000 2.042 266 A HA -0.202 4.118 4.320 -0.000 0.000 0.222 266 A C 2.100 179.628 177.584 -0.094 0.000 1.167 266 A CA 1.994 53.994 52.037 -0.062 0.000 0.649 266 A CB -0.931 18.052 19.000 -0.029 0.000 0.809 266 A HN 0.505 nan 8.150 nan 0.000 0.457 267 G N -1.834 106.871 108.800 -0.158 0.000 3.337 267 G HA2 0.378 4.338 3.960 -0.000 0.000 0.246 267 G HA3 0.378 4.338 3.960 -0.000 0.000 0.246 267 G C 0.562 175.339 174.900 -0.205 0.000 1.131 267 G CA 0.715 45.722 45.100 -0.154 0.000 0.773 267 G HN 0.780 nan 8.290 nan 0.000 0.544 268 M N -1.738 117.693 119.600 -0.281 0.000 3.011 268 M HA 0.283 4.762 4.480 -0.000 0.000 0.478 268 M C 1.047 177.151 176.300 -0.327 0.000 1.360 268 M CA -0.213 54.849 55.300 -0.398 0.000 0.835 268 M CB -0.129 31.915 32.600 -0.926 0.000 1.749 268 M HN -0.020 nan 8.290 nan 0.000 0.594 269 K N -0.659 119.620 120.400 -0.202 0.000 2.439 269 K HA 0.087 4.406 4.320 -0.000 0.000 0.197 269 K C -0.037 176.501 176.600 -0.103 0.000 1.041 269 K CA 1.162 57.366 56.287 -0.139 0.000 0.970 269 K CB -0.147 32.298 32.500 -0.092 0.000 0.773 269 K HN 0.272 nan 8.250 nan 0.000 0.479 270 D N 1.308 121.649 120.400 -0.099 0.000 2.340 270 D HA 0.073 4.712 4.640 -0.000 0.000 0.217 270 D C -0.373 175.897 176.300 -0.051 0.000 1.081 270 D CA 0.107 54.066 54.000 -0.068 0.000 0.842 270 D CB 0.516 41.278 40.800 -0.062 0.000 0.934 270 D HN 0.096 nan 8.370 nan 0.000 0.511 271 S N 1.163 116.828 115.700 -0.058 0.000 2.572 271 S HA 0.055 4.525 4.470 -0.000 0.000 0.279 271 S C 1.559 176.164 174.600 0.008 0.000 1.341 271 S CA -0.473 57.724 58.200 -0.004 0.000 1.043 271 S CB 1.801 65.015 63.200 0.023 0.000 0.887 271 S HN 0.013 nan 8.310 nan 0.000 0.516 272 K N 1.117 121.535 120.400 0.030 0.000 1.991 272 K HA -0.025 4.295 4.320 -0.000 0.000 0.212 272 K C 0.481 177.110 176.600 0.048 0.000 1.049 272 K CA 1.158 57.463 56.287 0.031 0.000 0.932 272 K CB -0.335 32.187 32.500 0.037 0.000 0.717 272 K HN 0.447 nan 8.250 nan 0.000 0.441 273 V N 2.219 122.182 119.914 0.081 0.000 2.444 273 V HA 0.360 4.479 4.120 -0.000 0.000 0.294 273 V C -0.186 175.990 176.094 0.137 0.000 1.022 273 V CA -0.656 61.716 62.300 0.120 0.000 0.850 273 V CB 1.799 33.725 31.823 0.173 0.000 0.992 273 V HN 0.081 nan 8.190 nan 0.000 0.426 274 I N 4.957 125.598 120.570 0.118 0.000 2.378 274 I HA 0.542 4.711 4.170 -0.000 0.000 0.291 274 I C -0.635 175.570 176.117 0.147 0.000 0.992 274 I CA -0.776 60.603 61.300 0.132 0.000 1.154 274 I CB 1.997 40.025 38.000 0.046 0.000 1.315 274 I HN 0.280 nan 8.210 nan 0.000 0.448 275 V N 5.330 125.341 119.914 0.160 0.000 2.555 275 V HA 0.780 4.899 4.120 -0.000 0.000 0.302 275 V C 0.032 176.169 176.094 0.071 0.000 1.038 275 V CA -0.498 61.886 62.300 0.141 0.000 0.887 275 V CB 1.699 33.596 31.823 0.123 0.000 0.991 275 V HN 0.835 nan 8.190 nan 0.000 0.434 276 A N 5.320 128.153 122.820 0.021 0.000 2.371 276 A HA 0.915 5.234 4.320 -0.000 0.000 0.311 276 A C -0.927 176.610 177.584 -0.078 0.000 1.068 276 A CA -0.556 51.403 52.037 -0.131 0.000 0.744 276 A CB 1.411 20.157 19.000 -0.423 0.000 1.239 276 A HN 1.021 nan 8.150 nan 0.000 0.435 277 I N 2.796 123.313 120.570 -0.087 0.000 2.503 277 I HA 0.488 4.658 4.170 -0.000 0.000 0.282 277 I C -1.694 174.419 176.117 -0.008 0.000 1.059 277 I CA -0.366 60.950 61.300 0.025 0.000 1.081 277 I CB 1.002 39.009 38.000 0.012 0.000 1.210 277 I HN 0.651 nan 8.210 nan 0.000 0.450 278 N N 5.966 124.738 118.700 0.120 0.000 2.357 278 N HA 0.339 5.079 4.740 -0.000 0.000 0.284 278 N C -0.136 175.514 175.510 0.234 0.000 1.236 278 N CA -0.558 52.562 53.050 0.117 0.000 0.774 278 N CB 2.639 41.148 38.487 0.037 0.000 1.534 278 N HN 0.801 nan 8.380 nan 0.000 0.478 279 K N -0.160 120.333 120.400 0.155 0.000 2.379 279 K HA 0.104 4.423 4.320 -0.000 0.000 0.194 279 K C -0.370 176.309 176.600 0.131 0.000 1.031 279 K CA 0.262 56.627 56.287 0.130 0.000 1.037 279 K CB 0.285 32.842 32.500 0.096 0.000 0.824 279 K HN 0.231 nan 8.250 nan 0.000 0.516 280 D N 2.961 123.469 120.400 0.179 0.000 2.428 280 D HA -0.006 4.633 4.640 -0.000 0.000 0.221 280 D C 0.564 176.991 176.300 0.212 0.000 1.123 280 D CA -0.528 53.564 54.000 0.155 0.000 0.869 280 D CB 1.201 42.082 40.800 0.135 0.000 1.032 280 D HN 0.343 nan 8.370 nan 0.000 0.506 281 E N 2.212 122.439 120.200 0.046 0.000 2.463 281 E HA -0.169 4.181 4.350 -0.000 0.000 0.201 281 E C 0.432 177.007 176.600 -0.042 0.000 1.045 281 E CA 0.901 57.212 56.400 -0.147 0.000 0.872 281 E CB 0.069 29.663 29.700 -0.176 0.000 0.797 281 E HN 0.564 nan 8.360 nan 0.000 0.538 282 E N 0.488 120.740 120.200 0.087 0.000 2.498 282 E HA 0.219 4.569 4.350 -0.000 0.000 0.203 282 E C -0.037 176.659 176.600 0.160 0.000 1.013 282 E CA -0.166 56.295 56.400 0.100 0.000 0.927 282 E CB 0.820 30.553 29.700 0.056 0.000 1.012 282 E HN 0.274 nan 8.360 nan 0.000 0.482 283 A N 2.353 125.320 122.820 0.245 0.000 2.520 283 A HA 0.090 4.409 4.320 -0.000 0.000 0.245 283 A C -1.643 176.030 177.584 0.150 0.000 1.072 283 A CA -0.925 51.213 52.037 0.168 0.000 0.761 283 A CB 0.113 19.189 19.000 0.125 0.000 1.004 283 A HN -0.089 nan 8.150 nan 0.000 0.499 284 P HA -0.219 nan 4.420 nan 0.000 0.217 284 P C 1.403 178.723 177.300 0.033 0.000 1.148 284 P CA 1.103 64.237 63.100 0.057 0.000 0.834 284 P CB 0.024 31.745 31.700 0.035 0.000 0.783 285 I N -1.586 118.964 120.570 -0.035 0.000 2.248 285 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 285 I C 1.496 177.544 176.117 -0.115 0.000 1.107 285 I CA 1.484 62.712 61.300 -0.120 0.000 1.373 285 I CB -0.762 37.093 38.000 -0.241 0.000 1.055 285 I HN -0.178 nan 8.210 nan 0.000 0.418 286 F N 0.375 120.333 119.950 0.014 0.000 2.773 286 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 286 F C 2.001 177.799 175.800 -0.004 0.000 1.204 286 F CA 0.765 58.770 58.000 0.008 0.000 1.454 286 F CB -0.658 38.347 39.000 0.010 0.000 1.117 286 F HN 0.278 nan 8.300 nan 0.000 0.590 287 Q N -1.082 118.798 119.800 0.134 0.000 2.217 287 Q HA 0.255 4.595 4.340 -0.000 0.000 0.217 287 Q C 1.736 177.754 176.000 0.030 0.000 0.844 287 Q CA 0.114 55.962 55.803 0.075 0.000 0.957 287 Q CB 0.917 29.690 28.738 0.058 0.000 1.127 287 Q HN 0.538 nan 8.270 nan 0.000 0.503 288 I N -0.922 119.658 120.570 0.017 0.000 4.730 288 I HA 0.315 4.484 4.170 -0.000 0.000 0.332 288 I C -0.301 175.803 176.117 -0.023 0.000 1.299 288 I CA -0.147 61.145 61.300 -0.014 0.000 1.294 288 I CB 0.709 38.692 38.000 -0.028 0.000 1.317 288 I HN -0.050 nan 8.210 nan 0.000 0.457 289 A N 1.284 124.101 122.820 -0.005 0.000 2.454 289 A HA 0.118 4.437 4.320 -0.000 0.000 0.260 289 A C 0.725 178.290 177.584 -0.031 0.000 1.106 289 A CA -0.056 51.981 52.037 -0.000 0.000 0.780 289 A CB 0.049 19.056 19.000 0.012 0.000 1.044 289 A HN 0.395 nan 8.150 nan 0.000 0.498 290 D N 0.670 121.010 120.400 -0.100 0.000 2.117 290 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 290 D C -0.557 175.405 176.300 -0.563 0.000 0.982 290 D CA 1.944 55.733 54.000 -0.353 0.000 0.828 290 D CB 0.031 40.586 40.800 -0.409 0.000 0.967 290 D HN 0.671 nan 8.370 nan 0.000 0.464 291 Y N -0.439 119.901 120.300 0.068 0.000 2.329 291 Y HA 0.527 5.077 4.550 -0.000 0.000 0.328 291 Y C 0.568 176.539 175.900 0.119 0.000 0.992 291 Y CA -0.914 57.233 58.100 0.079 0.000 1.151 291 Y CB 2.396 40.888 38.460 0.054 0.000 1.150 291 Y HN -0.242 nan 8.280 nan 0.000 0.450 292 G N 2.435 111.418 108.800 0.306 0.000 2.524 292 G HA2 0.650 4.610 3.960 -0.000 0.000 0.310 292 G HA3 0.650 4.610 3.960 -0.000 0.000 0.310 292 G C -2.265 172.859 174.900 0.374 0.000 1.279 292 G CA -0.782 44.580 45.100 0.437 0.000 0.974 292 G HN 0.438 nan 8.290 nan 0.000 0.484 293 L N 2.126 123.592 121.223 0.406 0.000 2.409 293 L HA 0.643 4.982 4.340 -0.000 0.000 0.272 293 L C -0.766 176.273 176.870 0.281 0.000 0.980 293 L CA -0.834 54.143 54.840 0.228 0.000 0.826 293 L CB 2.203 44.347 42.059 0.141 0.000 1.268 293 L HN 0.288 nan 8.230 nan 0.000 0.407 294 V N 5.745 125.725 119.914 0.110 0.000 2.320 294 V HA 0.892 5.011 4.120 -0.000 0.000 0.265 294 V C 0.671 176.810 176.094 0.074 0.000 1.048 294 V CA 0.439 62.791 62.300 0.087 0.000 0.865 294 V CB 0.004 31.760 31.823 -0.112 0.000 1.043 294 V HN 1.004 nan 8.190 nan 0.000 0.474 295 G N 3.236 112.098 108.800 0.102 0.000 2.488 295 G HA2 0.363 4.322 3.960 -0.000 0.000 0.301 295 G HA3 0.363 4.322 3.960 -0.000 0.000 0.301 295 G C -1.824 173.117 174.900 0.069 0.000 1.339 295 G CA -0.662 44.480 45.100 0.069 0.000 0.803 295 G HN 0.403 nan 8.290 nan 0.000 0.482 296 D N 0.521 120.960 120.400 0.066 0.000 2.339 296 D HA 0.214 4.854 4.640 -0.000 0.000 0.256 296 D C 2.009 178.331 176.300 0.036 0.000 1.214 296 D CA -0.609 53.440 54.000 0.082 0.000 0.877 296 D CB 1.353 42.227 40.800 0.122 0.000 1.111 296 D HN 0.404 nan 8.370 nan 0.000 0.478 297 L N 2.552 123.744 121.223 -0.052 0.000 2.189 297 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 297 L C 1.495 178.212 176.870 -0.255 0.000 1.097 297 L CA 1.455 56.176 54.840 -0.197 0.000 0.764 297 L CB -0.997 40.855 42.059 -0.343 0.000 0.900 297 L HN 0.202 nan 8.230 nan 0.000 0.436 298 F N -0.226 119.720 119.950 -0.007 0.000 2.802 298 F HA 0.091 4.618 4.527 -0.001 0.000 0.300 298 F C 2.042 177.838 175.800 -0.008 0.000 1.168 298 F CA 0.827 58.820 58.000 -0.012 0.000 1.433 298 F CB -0.242 38.752 39.000 -0.010 0.000 1.115 298 F HN 0.155 nan 8.300 nan 0.000 0.582 299 S N -1.709 114.065 115.700 0.123 0.000 2.670 299 S HA 0.081 4.551 4.470 -0.000 0.000 0.241 299 S C 1.895 176.516 174.600 0.035 0.000 1.077 299 S CA 0.091 58.338 58.200 0.078 0.000 0.899 299 S CB 0.126 63.370 63.200 0.074 0.000 0.835 299 S HN 0.054 nan 8.310 nan 0.000 0.481 300 V N 1.714 121.637 119.914 0.015 0.000 2.331 300 V HA -0.043 4.077 4.120 -0.000 0.000 0.242 300 V C 2.284 178.365 176.094 -0.023 0.000 1.034 300 V CA 1.233 63.533 62.300 -0.001 0.000 1.027 300 V CB -0.617 31.207 31.823 0.001 0.000 0.667 300 V HN 0.283 nan 8.190 nan 0.000 0.457 301 V N 1.502 121.384 119.914 -0.054 0.000 2.252 301 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 301 V C 0.254 176.320 176.094 -0.047 0.000 1.056 301 V CA 2.805 65.061 62.300 -0.073 0.000 1.022 301 V CB -1.918 29.825 31.823 -0.133 0.000 0.641 301 V HN 0.530 nan 8.190 nan 0.000 0.445 302 P HA -0.177 nan 4.420 nan 0.000 0.222 302 P C 1.472 178.768 177.300 -0.007 0.000 1.147 302 P CA 1.579 64.673 63.100 -0.009 0.000 0.790 302 P CB 0.171 31.881 31.700 0.017 0.000 0.780 303 E N -0.418 119.779 120.200 -0.005 0.000 2.112 303 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 303 E C 2.014 178.606 176.600 -0.013 0.000 0.979 303 E CA 0.223 56.620 56.400 -0.004 0.000 0.814 303 E CB -0.418 29.283 29.700 0.001 0.000 0.762 303 E HN -0.027 nan 8.360 nan 0.000 0.460 304 L N 0.914 122.125 121.223 -0.019 0.000 2.046 304 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 304 L C 2.229 179.081 176.870 -0.030 0.000 1.077 304 L CA 2.042 56.866 54.840 -0.026 0.000 0.747 304 L CB -0.775 41.264 42.059 -0.033 0.000 0.896 304 L HN 0.103 nan 8.230 nan 0.000 0.432 305 T N -0.675 113.860 114.554 -0.032 0.000 2.833 305 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 305 T C 1.613 176.299 174.700 -0.023 0.000 1.054 305 T CA 1.201 63.282 62.100 -0.032 0.000 1.135 305 T CB -0.738 68.110 68.868 -0.033 0.000 0.869 305 T HN 0.598 nan 8.240 nan 0.000 0.466 306 G N 1.094 109.884 108.800 -0.017 0.000 2.484 306 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 306 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 306 G C 1.020 175.912 174.900 -0.014 0.000 1.130 306 G CA 0.146 45.239 45.100 -0.012 0.000 0.784 306 G HN 0.405 nan 8.290 nan 0.000 0.543 307 K N -0.094 120.296 120.400 -0.017 0.000 2.965 307 K HA 0.431 4.751 4.320 -0.000 0.000 0.216 307 K C -0.983 175.603 176.600 -0.023 0.000 1.164 307 K CA -0.366 55.910 56.287 -0.018 0.000 1.153 307 K CB 0.530 33.020 32.500 -0.017 0.000 1.045 307 K HN 0.085 nan 8.250 nan 0.000 0.460 308 L N 0.000 121.209 121.223 -0.023 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 308 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502