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 1as8_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.595 177.584 0.018 0.000 1.274 4 A CA 0.000 52.068 52.037 0.052 0.000 0.836 4 A CB 0.000 19.022 19.000 0.037 0.000 0.831 5 T N -0.127 114.425 114.554 -0.003 0.000 2.900 5 T HA 0.066 nan 4.350 nan 0.000 0.307 5 T C 1.042 175.714 174.700 -0.047 0.000 1.065 5 T CA -1.342 60.747 62.100 -0.018 0.000 1.105 5 T CB 1.000 69.857 68.868 -0.018 0.000 0.979 5 T HN -0.466 7.774 8.240 -0.000 0.000 0.544 6 A N 1.661 124.452 122.820 -0.048 0.000 2.024 6 A HA -0.190 nan 4.320 nan 0.000 0.220 6 A C 2.149 179.684 177.584 -0.081 0.000 1.164 6 A CA 2.613 54.606 52.037 -0.072 0.000 0.643 6 A CB -0.584 18.385 19.000 -0.051 0.000 0.806 6 A HN 0.551 8.681 8.150 -0.032 0.000 0.451 7 A N -1.697 121.087 122.820 -0.059 0.000 1.897 7 A HA -0.165 nan 4.320 nan 0.000 0.215 7 A C 2.390 179.934 177.584 -0.066 0.000 1.181 7 A CA 2.671 54.675 52.037 -0.055 0.000 0.620 7 A CB -0.614 18.364 19.000 -0.037 0.000 0.821 7 A HN 0.234 8.314 8.150 -0.047 0.042 0.443 8 E N -1.346 118.815 120.200 -0.065 0.000 2.208 8 E HA -0.272 nan 4.350 nan 0.000 0.193 8 E C 1.836 178.368 176.600 -0.113 0.000 0.988 8 E CA 2.235 58.596 56.400 -0.065 0.000 0.828 8 E CB 0.062 29.740 29.700 -0.038 0.000 0.763 8 E HN -0.621 7.617 8.360 -0.056 0.088 0.478 9 I N -1.813 118.647 120.570 -0.184 0.000 2.584 9 I HA -0.213 nan 4.170 nan 0.000 0.255 9 I C 1.597 177.562 176.117 -0.254 0.000 1.145 9 I CA 2.375 63.469 61.300 -0.344 0.000 1.462 9 I CB 0.195 37.864 38.000 -0.552 0.000 1.102 9 I HN -0.468 7.628 8.210 -0.157 0.021 0.433 10 A N 0.703 123.422 122.820 -0.169 0.000 1.968 10 A HA -0.164 nan 4.320 nan 0.000 0.217 10 A C 0.943 178.469 177.584 -0.096 0.000 1.169 10 A CA 2.619 54.582 52.037 -0.123 0.000 0.638 10 A CB -0.646 18.299 19.000 -0.091 0.000 0.812 10 A HN -0.115 7.945 8.150 -0.151 0.000 0.446 11 A N -2.730 120.038 122.820 -0.087 0.000 2.167 11 A HA -0.076 nan 4.320 nan 0.000 0.214 11 A C -0.171 177.376 177.584 -0.062 0.000 1.151 11 A CA 0.289 52.288 52.037 -0.063 0.000 0.735 11 A CB 0.276 19.246 19.000 -0.050 0.000 0.802 11 A HN -0.386 7.690 8.150 -0.093 0.017 0.467 12 L N 0.604 121.778 121.223 -0.083 0.000 2.439 12 L HA 0.156 nan 4.340 nan 0.000 0.269 12 L C -1.728 175.107 176.870 -0.058 0.000 1.179 12 L CA -2.002 52.799 54.840 -0.065 0.000 0.828 12 L CB -0.258 41.749 42.059 -0.086 0.000 1.106 12 L HN -0.775 7.189 8.230 -0.113 0.198 0.467 13 P HA 0.076 nan 4.420 nan 0.000 0.271 13 P C -1.608 175.665 177.300 -0.046 0.000 1.216 13 P CA -0.405 62.671 63.100 -0.039 0.000 0.776 13 P CB 0.652 32.334 31.700 -0.030 0.000 0.881 14 R N -0.304 120.163 120.500 -0.055 0.000 2.664 14 R HA 0.601 nan 4.340 nan 0.000 0.286 14 R C -0.994 175.260 176.300 -0.077 0.000 0.967 14 R CA -0.889 55.169 56.100 -0.069 0.000 0.933 14 R CB 2.185 32.440 30.300 -0.075 0.000 1.146 14 R HN 0.103 8.341 8.270 -0.053 0.000 0.468 15 Q N 2.632 122.369 119.800 -0.104 0.000 2.269 15 Q HA 0.280 nan 4.340 nan 0.000 0.263 15 Q C -1.931 173.946 176.000 -0.205 0.000 0.983 15 Q CA -0.918 54.811 55.803 -0.123 0.000 0.777 15 Q CB 3.093 31.776 28.738 -0.092 0.000 1.273 15 Q HN 0.830 9.030 8.270 -0.115 0.000 0.440 16 K N 5.554 125.841 120.400 -0.188 0.000 2.249 16 K HA 0.421 nan 4.320 nan 0.000 0.280 16 K C -0.779 175.655 176.600 -0.276 0.000 1.033 16 K CA -0.314 55.829 56.287 -0.240 0.000 0.946 16 K CB 0.422 32.832 32.500 -0.150 0.000 1.005 16 K HN 0.169 8.336 8.250 -0.137 0.000 0.469 17 V N 6.743 126.401 119.914 -0.427 0.000 2.715 17 V HA 0.204 nan 4.120 nan 0.000 0.310 17 V C -0.991 174.968 176.094 -0.225 0.000 1.054 17 V CA -1.223 60.834 62.300 -0.405 0.000 0.928 17 V CB 2.803 34.165 31.823 -0.769 0.000 1.007 17 V HN 0.364 8.221 8.190 -0.554 0.000 0.437 18 E N 4.265 124.398 120.200 -0.112 0.000 2.109 18 E HA 0.148 nan 4.350 nan 0.000 0.278 18 E C -0.953 175.687 176.600 0.066 0.000 0.954 18 E CA -1.154 55.243 56.400 -0.004 0.000 0.779 18 E CB 0.764 30.474 29.700 0.016 0.000 1.093 18 E HN 0.154 8.448 8.360 -0.109 0.000 0.401 19 L N 1.973 123.277 121.223 0.136 0.000 2.452 19 L HA 0.108 nan 4.340 nan 0.000 0.267 19 L C -0.461 176.538 176.870 0.216 0.000 1.188 19 L CA 0.149 55.128 54.840 0.233 0.000 0.821 19 L CB 0.766 42.970 42.059 0.240 0.000 1.102 19 L HN 0.186 8.491 8.230 0.126 0.000 0.470 20 V N -2.755 117.317 119.914 0.263 0.000 2.864 20 V HA 0.335 nan 4.120 nan 0.000 0.314 20 V C -1.090 175.153 176.094 0.248 0.000 1.073 20 V CA -3.034 59.402 62.300 0.227 0.000 0.956 20 V CB 3.021 34.982 31.823 0.230 0.000 1.023 20 V HN 0.187 8.570 8.190 0.322 0.000 0.435 21 D N 1.906 122.445 120.400 0.232 0.000 2.382 21 D HA 0.318 nan 4.640 nan 0.000 0.245 21 D C -1.250 175.219 176.300 0.280 0.000 1.120 21 D CA -1.743 52.396 54.000 0.231 0.000 0.890 21 D CB -0.042 40.872 40.800 0.191 0.000 1.201 21 D HN 0.127 8.618 8.370 0.203 0.000 0.433 22 P HA 0.061 nan 4.420 nan 0.000 0.270 22 P C -1.686 175.618 177.300 0.006 0.000 1.223 22 P CA -0.906 62.260 63.100 0.111 0.000 0.785 22 P CB -0.295 31.418 31.700 0.022 0.000 0.923 23 P HA 0.112 nan 4.420 nan 0.000 0.249 23 P C -1.259 175.945 177.300 -0.161 0.000 1.241 23 P CA 0.389 63.344 63.100 -0.242 0.000 0.781 23 P CB 0.409 31.873 31.700 -0.393 0.000 1.088 24 F N 0.525 120.581 119.950 0.177 0.000 2.380 24 F HA 0.011 nan 4.527 nan 0.000 0.325 24 F C -0.934 174.944 175.800 0.130 0.000 1.136 24 F CA 1.240 59.322 58.000 0.136 0.000 1.171 24 F CB 0.869 39.935 39.000 0.109 0.000 1.230 24 F HN -0.711 7.538 8.300 0.056 0.085 0.554 25 V N -0.023 120.054 119.914 0.272 0.000 2.735 25 V HA 0.305 nan 4.120 nan 0.000 0.310 25 V C -0.673 175.540 176.094 0.198 0.000 1.061 25 V CA -2.282 60.117 62.300 0.164 0.000 0.913 25 V CB 1.498 33.359 31.823 0.062 0.000 1.005 25 V HN 0.166 8.531 8.190 0.293 0.000 0.428 26 H N 2.130 121.346 119.070 0.245 0.000 2.836 26 H HA 0.036 nan 4.556 nan 0.000 0.368 26 H C -0.133 175.377 175.328 0.303 0.000 1.164 26 H CA -0.420 55.770 56.048 0.237 0.000 1.425 26 H CB 0.851 30.755 29.762 0.237 0.000 1.414 26 H HN 0.411 8.779 8.280 0.147 0.000 0.614 27 A N 4.169 127.232 122.820 0.406 0.000 2.531 27 A HA -0.216 nan 4.320 nan 0.000 0.236 27 A C -1.483 176.349 177.584 0.413 0.000 1.062 27 A CA 1.158 53.352 52.037 0.262 0.000 0.760 27 A CB 0.213 19.306 19.000 0.154 0.000 0.995 27 A HN 0.400 8.764 8.150 0.357 0.000 0.501 28 H N -1.428 117.741 119.070 0.166 0.000 2.917 28 H HA 0.148 nan 4.556 nan 0.000 0.299 28 H C -2.604 172.801 175.328 0.128 0.000 1.418 28 H CA -1.750 54.407 56.048 0.181 0.000 1.138 28 H CB 1.165 31.018 29.762 0.151 0.000 1.830 28 H HN -0.375 7.787 8.280 -0.196 0.000 0.514 29 S N -1.734 114.113 115.700 0.245 0.000 2.503 29 S HA 0.350 nan 4.470 nan 0.000 0.301 29 S C 0.544 175.319 174.600 0.293 0.000 1.087 29 S CA -1.452 56.818 58.200 0.116 0.000 1.042 29 S CB 2.885 66.119 63.200 0.057 0.000 1.043 29 S HN -0.004 8.559 8.310 0.421 0.000 0.489 30 Q N 2.200 122.067 119.800 0.112 0.000 2.049 30 Q HA -0.215 nan 4.340 nan 0.000 0.198 30 Q C -0.390 175.749 176.000 0.232 0.000 0.971 30 Q CA 2.601 58.479 55.803 0.126 0.000 0.833 30 Q CB 0.283 28.912 28.738 -0.181 0.000 0.896 30 Q HN 0.412 8.661 8.270 -0.035 0.000 0.434 31 V N -1.397 118.554 119.914 0.062 0.000 2.546 31 V HA 0.151 nan 4.120 nan 0.000 0.284 31 V C -0.945 175.052 176.094 -0.162 0.000 1.050 31 V CA -1.410 60.891 62.300 0.001 0.000 0.981 31 V CB 0.432 32.233 31.823 -0.036 0.000 0.990 31 V HN -0.611 7.577 8.190 -0.003 0.000 0.474 32 A N 5.885 128.483 122.820 -0.371 0.000 2.540 32 A HA 0.000 nan 4.320 nan 0.000 0.239 32 A C 0.003 177.416 177.584 -0.287 0.000 1.061 32 A CA 0.640 52.291 52.037 -0.644 0.000 0.758 32 A CB 0.403 19.120 19.000 -0.471 0.000 0.991 32 A HN 0.769 8.683 8.150 -0.193 0.120 0.502 33 E N 3.782 123.838 120.200 -0.241 0.000 1.856 33 E HA -0.045 nan 4.350 nan 0.000 0.263 33 E C 0.887 177.436 176.600 -0.086 0.000 1.137 33 E CA -0.526 55.806 56.400 -0.113 0.000 1.007 33 E CB -1.207 28.453 29.700 -0.067 0.000 1.117 33 E HN 0.474 8.645 8.360 -0.315 0.000 0.438 34 G N 5.629 114.384 108.800 -0.075 0.000 2.542 34 G HA2 -0.334 nan 3.960 nan 0.000 0.235 34 G HA3 -0.334 nan 3.960 nan 0.000 0.235 34 G C -0.823 174.049 174.900 -0.046 0.000 1.286 34 G CA -0.546 44.524 45.100 -0.050 0.000 0.904 34 G HN -0.436 7.806 8.290 -0.080 0.000 0.577 35 G N -0.671 108.114 108.800 -0.025 0.000 2.543 35 G HA2 0.345 nan 3.960 nan 0.000 0.290 35 G HA3 0.345 nan 3.960 nan 0.000 0.290 35 G C -2.090 172.813 174.900 0.006 0.000 1.310 35 G CA -1.841 43.254 45.100 -0.008 0.000 1.025 35 G HN 0.100 8.377 8.290 -0.022 0.000 0.502 36 P HA -0.063 nan 4.420 nan 0.000 0.266 36 P C -1.823 175.524 177.300 0.078 0.000 1.195 36 P CA 0.294 63.437 63.100 0.072 0.000 0.768 36 P CB 0.441 32.211 31.700 0.117 0.000 0.838 37 K N -2.012 118.444 120.400 0.094 0.000 2.495 37 K HA 0.503 nan 4.320 nan 0.000 0.268 37 K C -1.547 175.108 176.600 0.092 0.000 1.008 37 K CA -1.959 54.364 56.287 0.060 0.000 0.882 37 K CB 2.402 34.910 32.500 0.015 0.000 1.443 37 K HN -0.297 8.214 8.250 0.104 -0.199 0.447 38 V N 0.630 120.556 119.914 0.020 0.000 2.348 38 V HA 0.500 nan 4.120 nan 0.000 0.270 38 V C -0.958 175.102 176.094 -0.056 0.000 1.037 38 V CA -0.504 61.798 62.300 0.003 0.000 0.872 38 V CB -0.687 31.096 31.823 -0.066 0.000 1.002 38 V HN 0.294 8.474 8.190 -0.018 0.000 0.464 39 V N 8.969 128.843 119.914 -0.066 0.000 2.406 39 V HA 0.253 nan 4.120 nan 0.000 0.272 39 V C -0.790 175.123 176.094 -0.300 0.000 1.043 39 V CA -1.247 60.940 62.300 -0.189 0.000 0.915 39 V CB -0.164 31.600 31.823 -0.098 0.000 0.988 39 V HN 1.109 9.286 8.190 -0.022 0.000 0.466 40 E N 7.052 126.995 120.200 -0.427 0.000 2.216 40 E HA 0.759 nan 4.350 nan 0.000 0.279 40 E C -1.372 174.854 176.600 -0.625 0.000 0.997 40 E CA -1.406 54.782 56.400 -0.352 0.000 0.817 40 E CB 2.078 31.656 29.700 -0.203 0.000 1.096 40 E HN 0.418 8.420 8.360 -0.412 0.112 0.393 41 F N 2.114 122.029 119.950 -0.059 0.000 2.613 41 F HA 0.457 nan 4.527 nan 0.000 0.314 41 F C -1.459 174.332 175.800 -0.016 0.000 1.075 41 F CA -0.875 57.098 58.000 -0.046 0.000 0.945 41 F CB 4.534 43.511 39.000 -0.038 0.000 1.310 41 F HN 0.548 8.890 8.300 0.071 0.000 0.467 42 T N 2.384 117.055 114.554 0.195 0.000 2.933 42 T HA 0.738 nan 4.350 nan 0.000 0.305 42 T C -1.142 173.636 174.700 0.129 0.000 1.092 42 T CA -0.285 61.890 62.100 0.126 0.000 1.008 42 T CB 2.193 71.107 68.868 0.077 0.000 1.102 42 T HN 0.233 8.607 8.240 0.222 0.000 0.469 43 M N 5.223 124.894 119.600 0.120 0.000 2.378 43 M HA 0.368 nan 4.480 nan 0.000 0.289 43 M C -2.231 174.149 176.300 0.134 0.000 1.136 43 M CA -0.243 55.138 55.300 0.135 0.000 0.917 43 M CB 5.306 37.996 32.600 0.151 0.000 1.669 43 M HN 0.694 9.053 8.290 0.115 0.000 0.461 44 V N 2.234 122.216 119.914 0.114 0.000 2.435 44 V HA 0.684 nan 4.120 nan 0.000 0.290 44 V C -0.620 175.506 176.094 0.054 0.000 1.030 44 V CA -1.154 61.193 62.300 0.079 0.000 0.881 44 V CB 1.022 32.879 31.823 0.057 0.000 0.983 44 V HN 0.397 8.655 8.190 0.114 0.000 0.445 45 I N 8.576 129.145 120.570 -0.003 0.000 2.441 45 I HA 0.095 nan 4.170 nan 0.000 0.287 45 I C -0.706 175.335 176.117 -0.127 0.000 1.049 45 I CA 0.473 61.685 61.300 -0.147 0.000 1.381 45 I CB 0.494 38.313 38.000 -0.301 0.000 1.409 45 I HN 0.504 8.724 8.210 0.017 0.000 0.523 46 E N 6.776 126.887 120.200 -0.149 0.000 2.246 46 E HA 0.326 nan 4.350 nan 0.000 0.266 46 E C -1.770 174.760 176.600 -0.118 0.000 0.880 46 E CA -1.986 54.359 56.400 -0.091 0.000 0.762 46 E CB 3.228 32.905 29.700 -0.038 0.000 1.180 46 E HN 0.519 8.766 8.360 -0.187 0.000 0.416 47 E N 5.977 126.131 120.200 -0.077 0.000 2.130 47 E HA 0.268 nan 4.350 nan 0.000 0.284 47 E C -1.009 175.584 176.600 -0.013 0.000 1.018 47 E CA -0.361 56.005 56.400 -0.057 0.000 0.817 47 E CB 0.615 30.312 29.700 -0.006 0.000 1.078 47 E HN -0.144 8.405 8.360 -0.045 -0.216 0.396 48 K N 2.653 123.041 120.400 -0.020 0.000 2.527 48 K HA 0.303 nan 4.320 nan 0.000 0.260 48 K C -1.982 174.588 176.600 -0.049 0.000 0.937 48 K CA -1.676 54.604 56.287 -0.013 0.000 0.826 48 K CB 2.597 35.080 32.500 -0.028 0.000 1.359 48 K HN 0.262 8.486 8.250 -0.044 0.000 0.434 49 K N 2.490 122.841 120.400 -0.083 0.000 2.270 49 K HA 0.457 nan 4.320 nan 0.000 0.276 49 K C -0.481 176.020 176.600 -0.165 0.000 1.023 49 K CA 0.428 56.587 56.287 -0.213 0.000 0.955 49 K CB 0.683 33.024 32.500 -0.264 0.000 0.975 49 K HN 0.137 8.360 8.250 -0.044 0.000 0.471 50 I N -2.916 117.530 120.570 -0.207 0.000 2.934 50 I HA 0.476 nan 4.170 nan 0.000 0.306 50 I C -1.745 174.239 176.117 -0.222 0.000 1.110 50 I CA -1.646 59.549 61.300 -0.175 0.000 1.019 50 I CB 3.625 41.532 38.000 -0.155 0.000 1.227 50 I HN 0.326 8.375 8.210 -0.268 0.000 0.434 51 V N 4.154 123.962 119.914 -0.176 0.000 2.394 51 V HA 0.461 nan 4.120 nan 0.000 0.282 51 V C -0.130 175.845 176.094 -0.200 0.000 1.031 51 V CA -0.074 62.118 62.300 -0.180 0.000 0.881 51 V CB 1.023 32.778 31.823 -0.114 0.000 0.982 51 V HN 0.041 8.150 8.190 -0.134 0.000 0.451 52 I N -0.082 120.320 120.570 -0.279 0.000 4.018 52 I HA 0.489 nan 4.170 nan 0.000 0.337 52 I C -1.107 174.921 176.117 -0.148 0.000 1.327 52 I CA -0.415 60.717 61.300 -0.280 0.000 1.100 52 I CB 0.985 38.645 38.000 -0.568 0.000 1.025 52 I HN 0.960 8.979 8.210 -0.318 0.000 0.396 53 D N -0.930 119.409 120.400 -0.102 0.000 2.665 53 D HA 0.095 nan 4.640 nan 0.000 0.287 53 D C -0.712 175.578 176.300 -0.016 0.000 1.266 53 D CA -0.868 53.121 54.000 -0.019 0.000 0.830 53 D CB 1.439 42.278 40.800 0.065 0.000 1.356 53 D HN -0.730 7.565 8.370 -0.125 0.000 0.437 54 D N -0.838 119.564 120.400 0.002 0.000 2.310 54 D HA -0.170 nan 4.640 nan 0.000 0.212 54 D C 0.265 176.572 176.300 0.010 0.000 0.965 54 D CA 2.608 56.609 54.000 0.002 0.000 0.879 54 D CB -0.429 40.374 40.800 0.005 0.000 0.921 54 D HN 0.444 8.819 8.370 0.008 0.000 0.510 55 A N -2.878 119.959 122.820 0.029 0.000 2.238 55 A HA 0.068 nan 4.320 nan 0.000 0.208 55 A C 0.724 178.324 177.584 0.026 0.000 1.177 55 A CA -0.044 52.017 52.037 0.041 0.000 0.804 55 A CB 0.071 19.122 19.000 0.085 0.000 0.823 55 A HN -0.601 7.654 8.150 0.040 -0.081 0.482 56 G N -0.841 107.958 108.800 -0.002 0.000 2.136 56 G HA2 -0.287 nan 3.960 nan 0.000 0.242 56 G HA3 -0.287 nan 3.960 nan 0.000 0.242 56 G C -0.045 174.824 174.900 -0.051 0.000 0.989 56 G CA 0.124 45.207 45.100 -0.029 0.000 0.682 56 G HN -0.456 7.679 8.290 -0.008 0.150 0.522 57 T N 1.721 116.241 114.554 -0.056 0.000 2.871 57 T HA -0.100 nan 4.350 nan 0.000 0.296 57 T C -0.826 173.739 174.700 -0.225 0.000 0.998 57 T CA 2.001 64.029 62.100 -0.121 0.000 1.162 57 T CB 0.094 68.823 68.868 -0.232 0.000 0.947 57 T HN -0.395 8.131 8.240 -0.022 -0.299 0.536 58 E N 3.743 123.822 120.200 -0.202 0.000 2.221 58 E HA 0.826 nan 4.350 nan 0.000 0.268 58 E C -1.403 175.015 176.600 -0.303 0.000 0.933 58 E CA -1.494 54.751 56.400 -0.257 0.000 0.809 58 E CB 2.795 32.366 29.700 -0.214 0.000 1.190 58 E HN 0.032 8.313 8.360 -0.132 0.000 0.406 59 V N 0.775 120.462 119.914 -0.379 0.000 2.638 59 V HA 0.276 nan 4.120 nan 0.000 0.306 59 V C -1.179 174.736 176.094 -0.299 0.000 1.052 59 V CA -0.926 61.164 62.300 -0.350 0.000 0.885 59 V CB 3.788 35.237 31.823 -0.624 0.000 0.999 59 V HN 0.710 8.675 8.190 -0.375 0.000 0.424 60 H N 6.324 125.343 119.070 -0.084 0.000 3.109 60 H HA 0.127 nan 4.556 nan 0.000 0.266 60 H C -0.770 174.478 175.328 -0.134 0.000 1.334 60 H CA -0.246 55.757 56.048 -0.075 0.000 1.456 60 H CB -1.535 28.215 29.762 -0.022 0.000 1.587 60 H HN 0.404 8.719 8.280 0.058 0.000 0.500 61 A N 4.660 127.437 122.820 -0.072 0.000 2.313 61 A HA 0.320 nan 4.320 nan 0.000 0.261 61 A C -1.942 175.566 177.584 -0.126 0.000 1.090 61 A CA -0.285 51.705 52.037 -0.079 0.000 0.807 61 A CB 1.653 20.623 19.000 -0.050 0.000 1.055 61 A HN 0.630 8.706 8.150 -0.105 0.011 0.492 62 M N 0.223 119.718 119.600 -0.176 0.000 2.053 62 M HA 0.307 nan 4.480 nan 0.000 0.297 62 M C -1.774 174.370 176.300 -0.259 0.000 0.921 62 M CA -0.398 54.740 55.300 -0.270 0.000 0.918 62 M CB 2.143 34.526 32.600 -0.362 0.000 1.499 62 M HN 0.177 8.386 8.290 -0.135 0.000 0.422 63 A N 3.297 125.972 122.820 -0.243 0.000 2.356 63 A HA 0.650 nan 4.320 nan 0.000 0.310 63 A C -1.925 175.559 177.584 -0.167 0.000 1.075 63 A CA -1.558 50.385 52.037 -0.156 0.000 0.746 63 A CB 3.413 22.392 19.000 -0.035 0.000 1.221 63 A HN 0.821 8.829 8.150 -0.237 0.000 0.443 64 F N 1.881 121.843 119.950 0.020 0.000 2.467 64 F HA -0.037 nan 4.527 nan 0.000 0.362 64 F C 0.506 176.344 175.800 0.064 0.000 1.090 64 F CA 0.602 58.631 58.000 0.049 0.000 1.202 64 F CB 0.236 39.329 39.000 0.154 0.000 1.113 64 F HN 0.457 8.837 8.300 0.133 0.000 0.541 65 N N 4.553 123.388 118.700 0.224 0.000 2.753 65 N HA -0.373 nan 4.740 nan 0.000 0.251 65 N C -0.046 175.532 175.510 0.112 0.000 1.097 65 N CA 1.066 54.212 53.050 0.160 0.000 0.786 65 N CB -0.678 37.922 38.487 0.189 0.000 1.137 65 N HN 0.603 9.104 8.380 0.202 0.000 0.566 66 G N -6.545 102.300 108.800 0.074 0.000 2.189 66 G HA2 -0.399 nan 3.960 nan 0.000 0.267 66 G HA3 -0.399 nan 3.960 nan 0.000 0.267 66 G C -0.973 173.959 174.900 0.054 0.000 0.975 66 G CA 0.790 45.915 45.100 0.042 0.000 0.644 66 G HN -0.336 7.855 8.290 0.060 0.134 0.537 67 T N -4.192 110.416 114.554 0.091 0.000 2.912 67 T HA 0.445 nan 4.350 nan 0.000 0.288 67 T C -1.924 172.832 174.700 0.093 0.000 1.030 67 T CA -2.202 59.952 62.100 0.090 0.000 1.020 67 T CB 2.775 71.710 68.868 0.112 0.000 1.056 67 T HN -0.477 7.781 8.240 0.125 0.056 0.480 68 V N 1.597 121.551 119.914 0.067 0.000 2.349 68 V HA 0.450 nan 4.120 nan 0.000 0.284 68 V C -1.695 174.405 176.094 0.010 0.000 1.014 68 V CA -3.987 58.347 62.300 0.057 0.000 0.826 68 V CB 0.675 32.554 31.823 0.093 0.000 1.009 68 V HN 0.367 8.590 8.190 0.056 0.000 0.431 69 P HA 0.327 nan 4.420 nan 0.000 0.277 69 P C -1.248 176.133 177.300 0.135 0.000 1.271 69 P CA -1.230 61.886 63.100 0.027 0.000 0.795 69 P CB 1.564 33.247 31.700 -0.028 0.000 1.101 70 G N -1.451 107.465 108.800 0.194 0.000 2.636 70 G HA2 0.091 nan 3.960 nan 0.000 0.246 70 G HA3 0.091 nan 3.960 nan 0.000 0.246 70 G C -1.645 173.442 174.900 0.312 0.000 1.216 70 G CA -1.639 43.649 45.100 0.314 0.000 0.854 70 G HN 0.078 8.341 8.290 0.132 0.107 0.572 71 P HA -0.026 nan 4.420 nan 0.000 0.272 71 P C -1.621 175.797 177.300 0.196 0.000 1.230 71 P CA -0.605 62.660 63.100 0.275 0.000 0.788 71 P CB 0.829 32.672 31.700 0.238 0.000 0.949 72 L N 0.821 122.098 121.223 0.090 0.000 2.281 72 L HA 0.173 nan 4.340 nan 0.000 0.285 72 L C -1.280 175.581 176.870 -0.015 0.000 1.074 72 L CA -0.597 54.170 54.840 -0.123 0.000 0.817 72 L CB 1.018 42.905 42.059 -0.287 0.000 1.168 72 L HN 0.241 8.581 8.230 0.184 0.000 0.434 73 M N 7.287 126.826 119.600 -0.102 0.000 2.188 73 M HA 0.214 nan 4.480 nan 0.000 0.357 73 M C -1.669 174.596 176.300 -0.059 0.000 1.204 73 M CA 0.026 55.172 55.300 -0.255 0.000 1.095 73 M CB 1.217 33.280 32.600 -0.895 0.000 1.604 73 M HN -0.359 7.888 8.290 -0.070 0.000 0.464 74 V N 2.864 122.934 119.914 0.260 0.000 2.487 74 V HA 0.801 nan 4.120 nan 0.000 0.298 74 V C -1.082 175.153 176.094 0.235 0.000 1.028 74 V CA -1.245 61.069 62.300 0.025 0.000 0.860 74 V CB 0.697 32.257 31.823 -0.438 0.000 0.991 74 V HN 0.133 8.902 8.190 0.965 0.000 0.427 75 V N 1.722 121.676 119.914 0.067 0.000 3.165 75 V HA 0.816 nan 4.120 nan 0.000 0.309 75 V C -1.894 174.144 176.094 -0.093 0.000 1.267 75 V CA -3.001 59.359 62.300 0.101 0.000 1.067 75 V CB 3.522 35.405 31.823 0.099 0.000 1.082 75 V HN 0.807 8.980 8.190 -0.028 0.000 0.451 76 H N -1.129 117.980 119.070 0.065 0.000 2.616 76 H HA 0.625 nan 4.556 nan 0.000 0.353 76 H C -1.118 174.227 175.328 0.028 0.000 1.170 76 H CA -1.721 54.362 56.048 0.058 0.000 1.212 76 H CB 3.187 32.980 29.762 0.052 0.000 1.653 76 H HN -0.019 8.682 8.280 0.222 -0.288 0.537 77 Q N 0.763 120.654 119.800 0.151 0.000 2.286 77 Q HA -0.520 nan 4.340 nan 0.000 0.290 77 Q C 0.077 176.096 176.000 0.033 0.000 1.049 77 Q CA 2.534 58.386 55.803 0.081 0.000 0.923 77 Q CB 0.322 29.119 28.738 0.099 0.000 1.183 77 Q HN 0.320 8.701 8.270 0.186 0.000 0.383 78 D N 3.590 123.957 120.400 -0.054 0.000 2.981 78 D HA -0.443 nan 4.640 nan 0.000 0.203 78 D C -0.892 175.290 176.300 -0.197 0.000 1.049 78 D CA 2.051 55.972 54.000 -0.131 0.000 1.003 78 D CB -0.931 39.841 40.800 -0.048 0.000 1.085 78 D HN 0.583 8.805 8.370 -0.067 0.108 0.432 79 D N -2.545 117.766 120.400 -0.147 0.000 2.387 79 D HA 0.374 nan 4.640 nan 0.000 0.251 79 D C -0.777 175.325 176.300 -0.330 0.000 1.141 79 D CA -0.290 53.658 54.000 -0.088 0.000 0.987 79 D CB 1.485 42.291 40.800 0.011 0.000 1.116 79 D HN -0.572 7.674 8.370 -0.095 0.067 0.491 80 Y N -2.559 117.653 120.300 -0.148 0.000 2.335 80 Y HA 0.453 nan 4.550 nan 0.000 0.338 80 Y C -0.977 174.729 175.900 -0.324 0.000 0.977 80 Y CA -1.216 56.732 58.100 -0.252 0.000 1.114 80 Y CB 2.023 40.380 38.460 -0.172 0.000 1.182 80 Y HN 0.558 8.950 8.280 0.186 0.000 0.463 81 L N 3.971 124.874 121.223 -0.534 0.000 2.260 81 L HA 0.394 nan 4.340 nan 0.000 0.289 81 L C -2.034 174.621 176.870 -0.358 0.000 1.057 81 L CA -0.851 53.703 54.840 -0.476 0.000 0.811 81 L CB 1.677 43.192 42.059 -0.906 0.000 1.184 81 L HN 0.607 8.294 8.230 -0.905 0.000 0.429 82 E N 7.816 127.959 120.200 -0.095 0.000 2.141 82 E HA 0.522 nan 4.350 nan 0.000 0.259 82 E C -2.399 174.235 176.600 0.056 0.000 0.883 82 E CA -1.598 54.779 56.400 -0.039 0.000 0.744 82 E CB 2.692 32.368 29.700 -0.041 0.000 1.150 82 E HN 0.746 9.090 8.360 -0.026 0.000 0.420 83 L N 7.311 128.585 121.223 0.084 0.000 2.282 83 L HA 0.606 nan 4.340 nan 0.000 0.288 83 L C -2.009 174.932 176.870 0.118 0.000 1.033 83 L CA -1.249 53.682 54.840 0.152 0.000 0.807 83 L CB 2.677 44.867 42.059 0.218 0.000 1.209 83 L HN 0.654 8.914 8.230 0.051 0.000 0.423 84 T N 8.371 122.989 114.554 0.106 0.000 2.738 84 T HA 0.391 nan 4.350 nan 0.000 0.298 84 T C -1.996 172.764 174.700 0.101 0.000 0.962 84 T CA 0.400 62.551 62.100 0.085 0.000 0.972 84 T CB -0.139 68.766 68.868 0.061 0.000 0.928 84 T HN 0.616 8.927 8.240 0.118 0.000 0.474 85 L N 8.482 129.770 121.223 0.108 0.000 2.296 85 L HA 0.880 nan 4.340 nan 0.000 0.286 85 L C -2.342 174.594 176.870 0.110 0.000 1.023 85 L CA -1.330 53.585 54.840 0.126 0.000 0.812 85 L CB 2.796 44.946 42.059 0.152 0.000 1.223 85 L HN 0.542 8.834 8.230 0.103 0.000 0.421 86 I N 6.018 126.651 120.570 0.104 0.000 2.433 86 I HA 0.373 nan 4.170 nan 0.000 0.292 86 I C -2.417 173.747 176.117 0.079 0.000 1.001 86 I CA -1.182 60.168 61.300 0.083 0.000 1.119 86 I CB 2.663 40.703 38.000 0.067 0.000 1.289 86 I HN 0.765 9.044 8.210 0.115 0.000 0.438 87 N N 7.504 126.254 118.700 0.083 0.000 2.626 87 N HA 0.510 nan 4.740 nan 0.000 0.242 87 N C -2.782 172.772 175.510 0.074 0.000 1.005 87 N CA -3.306 49.800 53.050 0.093 0.000 0.905 87 N CB 2.098 40.675 38.487 0.151 0.000 1.128 87 N HN 0.568 8.997 8.380 0.081 0.000 0.512 88 P HA -0.011 nan 4.420 nan 0.000 0.267 88 P C 0.585 177.913 177.300 0.047 0.000 1.201 88 P CA 0.178 63.305 63.100 0.045 0.000 0.775 88 P CB 0.666 32.386 31.700 0.034 0.000 0.854 89 E N 1.896 122.119 120.200 0.039 0.000 2.209 89 E HA -0.235 nan 4.350 nan 0.000 0.196 89 E C 0.407 177.028 176.600 0.035 0.000 0.993 89 E CA 2.884 59.305 56.400 0.035 0.000 0.819 89 E CB -0.785 28.932 29.700 0.028 0.000 0.745 89 E HN 0.571 8.952 8.360 0.035 0.000 0.477 90 T N -7.339 107.235 114.554 0.034 0.000 3.007 90 T HA -0.143 nan 4.350 nan 0.000 0.270 90 T C 0.761 175.485 174.700 0.040 0.000 1.107 90 T CA 0.534 62.654 62.100 0.033 0.000 1.118 90 T CB -0.500 68.384 68.868 0.028 0.000 0.889 90 T HN -0.254 7.975 8.240 0.033 0.030 0.506 91 N N 1.208 119.939 118.700 0.052 0.000 2.445 91 N HA 0.031 nan 4.740 nan 0.000 0.264 91 N C 0.669 176.219 175.510 0.066 0.000 1.227 91 N CA -0.237 52.857 53.050 0.074 0.000 0.963 91 N CB 1.319 39.878 38.487 0.121 0.000 1.188 91 N HN -0.435 7.803 8.380 0.053 0.174 0.491 92 T N -3.528 111.067 114.554 0.070 0.000 2.990 92 T HA 0.170 nan 4.350 nan 0.000 0.249 92 T C 0.079 174.796 174.700 0.029 0.000 1.039 92 T CA 0.103 62.230 62.100 0.044 0.000 1.036 92 T CB 1.109 69.999 68.868 0.037 0.000 0.994 92 T HN 0.074 8.818 8.240 0.089 -0.451 0.489 93 L N 0.388 121.623 121.223 0.020 0.000 2.322 93 L HA 0.310 nan 4.340 nan 0.000 0.269 93 L C -1.004 175.710 176.870 -0.260 0.000 1.012 93 L CA -1.486 53.292 54.840 -0.102 0.000 0.815 93 L CB 2.381 44.358 42.059 -0.137 0.000 1.295 93 L HN -0.412 8.160 8.230 0.086 -0.290 0.438 94 M N 0.199 119.649 119.600 -0.251 0.000 2.274 94 M HA 0.072 nan 4.480 nan 0.000 0.344 94 M C -1.502 174.543 176.300 -0.424 0.000 1.161 94 M CA 0.257 55.436 55.300 -0.202 0.000 1.126 94 M CB 0.888 33.429 32.600 -0.097 0.000 1.522 94 M HN -0.221 7.970 8.290 -0.165 0.000 0.461 95 H N 2.690 121.791 119.070 0.052 0.000 2.946 95 H HA 0.656 nan 4.556 nan 0.000 0.365 95 H C -1.925 173.431 175.328 0.047 0.000 1.197 95 H CA -0.944 55.131 56.048 0.044 0.000 1.131 95 H CB 4.619 34.405 29.762 0.040 0.000 1.849 95 H HN 0.415 8.733 8.280 0.063 0.000 0.555 96 N N -0.785 118.035 118.700 0.200 0.000 3.344 96 N HA 0.658 nan 4.740 nan 0.000 0.296 96 N C -1.887 173.748 175.510 0.209 0.000 1.571 96 N CA -1.190 51.956 53.050 0.159 0.000 0.844 96 N CB 2.971 41.507 38.487 0.082 0.000 1.718 96 N HN -0.072 8.443 8.380 0.225 0.000 0.589 97 I N -0.721 119.918 120.570 0.116 0.000 2.644 97 I HA 0.075 nan 4.170 nan 0.000 0.291 97 I C -2.197 173.855 176.117 -0.108 0.000 1.180 97 I CA -0.952 60.349 61.300 0.002 0.000 1.040 97 I CB 3.409 41.307 38.000 -0.169 0.000 1.255 97 I HN 0.221 8.484 8.210 0.089 0.000 0.422 98 D N 7.836 128.086 120.400 -0.251 0.000 2.440 98 D HA 0.276 nan 4.640 nan 0.000 0.239 98 D C -1.654 174.481 176.300 -0.274 0.000 1.084 98 D CA -2.095 51.764 54.000 -0.235 0.000 0.843 98 D CB 1.413 42.009 40.800 -0.340 0.000 1.097 98 D HN 0.652 8.731 8.370 -0.307 0.107 0.531 99 F N 5.356 125.177 119.950 -0.215 0.000 2.390 99 F HA 0.276 nan 4.527 nan 0.000 0.361 99 F C 1.093 176.784 175.800 -0.182 0.000 1.124 99 F CA -0.456 57.395 58.000 -0.249 0.000 1.149 99 F CB 0.732 39.400 39.000 -0.553 0.000 1.160 99 F HN 0.773 9.011 8.300 0.081 0.110 0.501 100 H N 7.797 126.860 119.070 -0.012 0.000 2.518 100 H HA -0.321 nan 4.556 nan 0.000 0.289 100 H C 0.569 175.752 175.328 -0.242 0.000 1.051 100 H CA 2.449 58.493 56.048 -0.007 0.000 1.280 100 H CB -0.035 29.838 29.762 0.186 0.000 1.380 100 H HN 0.659 9.037 8.280 0.164 0.000 0.566 101 A N -2.388 120.170 122.820 -0.437 0.000 2.119 101 A HA -0.066 nan 4.320 nan 0.000 0.216 101 A C -1.060 176.056 177.584 -0.779 0.000 1.152 101 A CA 0.676 51.997 52.037 -1.194 0.000 0.708 101 A CB 0.090 18.483 19.000 -1.011 0.000 0.805 101 A HN 0.271 8.285 8.150 -0.152 0.045 0.460 102 A N -2.127 120.209 122.820 -0.806 0.000 2.264 102 A HA 0.271 nan 4.320 nan 0.000 0.304 102 A C -0.594 176.770 177.584 -0.366 0.000 1.100 102 A CA -0.714 50.822 52.037 -0.834 0.000 0.839 102 A CB 1.113 19.332 19.000 -1.302 0.000 1.121 102 A HN -0.611 6.981 8.150 -0.641 0.173 0.496 103 T N 2.859 117.278 114.554 -0.225 0.000 2.833 103 T HA 0.237 nan 4.350 nan 0.000 0.297 103 T C -0.087 174.570 174.700 -0.070 0.000 1.015 103 T CA 0.046 62.077 62.100 -0.115 0.000 0.963 103 T CB 0.005 68.832 68.868 -0.067 0.000 0.955 103 T HN 0.392 8.514 8.240 -0.197 0.000 0.449 104 G N 4.064 112.828 108.800 -0.060 0.000 2.406 104 G HA2 -0.155 nan 3.960 nan 0.000 0.680 104 G HA3 -0.155 nan 3.960 nan 0.000 0.680 104 G C -1.632 173.252 174.900 -0.027 0.000 1.338 104 G CA -0.626 44.456 45.100 -0.031 0.000 0.941 104 G HN -0.223 8.026 8.290 -0.069 0.000 0.633 105 A N -0.282 122.533 122.820 -0.009 0.000 2.462 105 A HA -0.296 nan 4.320 nan 0.000 0.294 105 A C 0.331 177.913 177.584 -0.004 0.000 1.461 105 A CA 0.951 52.988 52.037 -0.001 0.000 0.765 105 A CB -1.589 17.417 19.000 0.011 0.000 1.071 105 A HN 0.338 8.485 8.150 -0.005 0.000 0.401 106 L N -7.294 113.922 121.223 -0.010 0.000 3.678 106 L HA -0.567 nan 4.340 nan 0.000 0.425 106 L C 0.433 177.291 176.870 -0.020 0.000 1.240 106 L CA 0.588 55.422 54.840 -0.009 0.000 0.876 106 L CB -2.703 39.361 42.059 0.007 0.000 1.766 106 L HN 0.260 8.483 8.230 -0.012 0.000 0.917 107 G N -4.395 104.378 108.800 -0.045 0.000 2.148 107 G HA2 -0.423 nan 3.960 nan 0.000 0.254 107 G HA3 -0.423 nan 3.960 nan 0.000 0.254 107 G C 0.048 174.924 174.900 -0.041 0.000 0.981 107 G CA 0.394 45.452 45.100 -0.070 0.000 0.670 107 G HN 0.486 8.642 8.290 -0.051 0.103 0.528 108 G N -2.670 106.125 108.800 -0.009 0.000 2.253 108 G HA2 -0.344 nan 3.960 nan 0.000 0.209 108 G HA3 -0.344 nan 3.960 nan 0.000 0.209 108 G C 1.028 175.958 174.900 0.051 0.000 0.997 108 G CA -0.019 45.110 45.100 0.048 0.000 0.640 108 G HN -0.069 8.025 8.290 -0.015 0.187 0.496 109 G N 3.005 111.818 108.800 0.021 0.000 2.450 109 G HA2 -0.317 nan 3.960 nan 0.000 0.220 109 G HA3 -0.317 nan 3.960 nan 0.000 0.220 109 G C 0.774 175.692 174.900 0.029 0.000 1.130 109 G CA 1.589 46.702 45.100 0.021 0.000 0.760 109 G HN -0.329 7.784 8.290 0.002 0.177 0.557 110 G N -1.091 107.724 108.800 0.025 0.000 2.813 110 G HA2 -0.071 nan 3.960 nan 0.000 0.209 110 G HA3 -0.071 nan 3.960 nan 0.000 0.209 110 G C -0.170 174.748 174.900 0.030 0.000 1.150 110 G CA 0.278 45.392 45.100 0.024 0.000 0.785 110 G HN -0.386 7.897 8.290 0.020 0.019 0.535 111 L N -1.660 119.587 121.223 0.040 0.000 2.766 111 L HA 0.293 nan 4.340 nan 0.000 0.242 111 L C -0.223 176.682 176.870 0.059 0.000 1.136 111 L CA -0.277 54.591 54.840 0.046 0.000 0.933 111 L CB 1.206 43.296 42.059 0.051 0.000 1.241 111 L HN -0.567 7.508 8.230 0.044 0.180 0.522 112 T N -6.262 108.331 114.554 0.065 0.000 3.288 112 T HA 0.152 nan 4.350 nan 0.000 0.293 112 T C -0.445 174.301 174.700 0.078 0.000 1.008 112 T CA -1.516 60.633 62.100 0.081 0.000 0.929 112 T CB 0.536 69.468 68.868 0.107 0.000 1.152 112 T HN -0.845 7.377 8.240 0.058 0.053 0.517 113 E N 1.728 121.962 120.200 0.056 0.000 2.159 113 E HA 0.137 nan 4.350 nan 0.000 0.272 113 E C -0.431 176.199 176.600 0.049 0.000 1.138 113 E CA 0.241 56.668 56.400 0.046 0.000 0.915 113 E CB -0.391 29.323 29.700 0.023 0.000 1.028 113 E HN -0.423 7.965 8.360 0.047 0.000 0.423 114 I N 1.230 121.840 120.570 0.067 0.000 2.465 114 I HA 0.379 nan 4.170 nan 0.000 0.291 114 I C -1.544 174.610 176.117 0.062 0.000 1.014 114 I CA -2.156 59.185 61.300 0.067 0.000 1.093 114 I CB 2.144 40.197 38.000 0.088 0.000 1.267 114 I HN 0.505 8.766 8.210 0.085 0.000 0.431 115 N N 6.954 125.680 118.700 0.043 0.000 2.408 115 N HA 0.342 nan 4.740 nan 0.000 0.260 115 N C -2.544 172.998 175.510 0.054 0.000 1.242 115 N CA -1.396 51.673 53.050 0.033 0.000 0.959 115 N CB 0.261 38.760 38.487 0.019 0.000 1.201 115 N HN 0.198 8.955 8.380 0.039 -0.353 0.511 116 P HA -0.376 nan 4.420 nan 0.000 0.262 116 P C -0.321 177.008 177.300 0.048 0.000 1.182 116 P CA 1.698 64.836 63.100 0.064 0.000 0.761 116 P CB -0.155 31.577 31.700 0.052 0.000 0.795 117 G N 4.138 112.969 108.800 0.050 0.000 2.157 117 G HA2 -0.388 nan 3.960 nan 0.000 0.239 117 G HA3 -0.388 nan 3.960 nan 0.000 0.239 117 G C -0.826 174.099 174.900 0.041 0.000 0.982 117 G CA -0.109 45.016 45.100 0.040 0.000 0.650 117 G HN 0.706 8.839 8.290 0.059 0.193 0.527 118 E N -1.069 119.161 120.200 0.050 0.000 2.299 118 E HA 0.380 nan 4.350 nan 0.000 0.260 118 E C -1.804 174.832 176.600 0.059 0.000 0.944 118 E CA -1.486 54.944 56.400 0.049 0.000 0.815 118 E CB 3.563 33.291 29.700 0.048 0.000 1.252 118 E HN -0.358 7.990 8.360 0.059 0.048 0.418 119 K N -2.709 117.725 120.400 0.056 0.000 2.522 119 K HA 0.749 nan 4.320 nan 0.000 0.275 119 K C -1.428 175.208 176.600 0.060 0.000 1.006 119 K CA -1.828 54.496 56.287 0.062 0.000 0.890 119 K CB 3.206 35.739 32.500 0.054 0.000 1.475 119 K HN 0.016 8.295 8.250 0.048 0.000 0.441 120 T N -0.183 114.412 114.554 0.068 0.000 2.786 120 T HA 0.377 nan 4.350 nan 0.000 0.316 120 T C -2.469 172.273 174.700 0.071 0.000 1.503 120 T CA -0.451 61.688 62.100 0.066 0.000 1.019 120 T CB 3.095 72.008 68.868 0.074 0.000 1.415 120 T HN 0.254 8.539 8.240 0.075 0.000 0.496 121 I N 2.877 123.485 120.570 0.063 0.000 2.468 121 I HA 0.640 nan 4.170 nan 0.000 0.285 121 I C -1.415 174.743 176.117 0.068 0.000 1.039 121 I CA -0.591 60.746 61.300 0.063 0.000 1.074 121 I CB 2.436 40.460 38.000 0.039 0.000 1.228 121 I HN 0.266 8.510 8.210 0.056 0.000 0.436 122 L N 8.182 129.461 121.223 0.092 0.000 2.329 122 L HA 0.467 nan 4.340 nan 0.000 0.279 122 L C -2.490 174.428 176.870 0.080 0.000 1.014 122 L CA -1.561 53.343 54.840 0.106 0.000 0.814 122 L CB 3.872 46.030 42.059 0.165 0.000 1.257 122 L HN 0.593 8.887 8.230 0.106 0.000 0.424 123 R N 4.907 125.452 120.500 0.075 0.000 2.621 123 R HA 0.711 nan 4.340 nan 0.000 0.292 123 R C -1.549 174.818 176.300 0.111 0.000 0.969 123 R CA -0.983 55.132 56.100 0.026 0.000 0.887 123 R CB 2.948 33.260 30.300 0.018 0.000 1.180 123 R HN 0.170 8.494 8.270 0.088 0.000 0.450 124 F N 1.267 121.179 119.950 -0.063 0.000 2.631 124 F HA 0.332 nan 4.527 nan 0.000 0.308 124 F C -2.576 173.136 175.800 -0.148 0.000 1.097 124 F CA -2.268 55.674 58.000 -0.096 0.000 0.952 124 F CB 3.483 42.362 39.000 -0.201 0.000 1.307 124 F HN 0.369 8.408 8.300 -0.436 0.000 0.450 125 K N 1.442 121.823 120.400 -0.032 0.000 2.276 125 K HA 0.179 nan 4.320 nan 0.000 0.285 125 K C 0.022 176.550 176.600 -0.121 0.000 1.062 125 K CA -0.750 55.299 56.287 -0.398 0.000 0.918 125 K CB 0.785 33.048 32.500 -0.396 0.000 1.055 125 K HN 0.304 8.637 8.250 0.137 0.000 0.477 126 A N 8.430 131.098 122.820 -0.253 0.000 3.037 126 A HA 0.302 nan 4.320 nan 0.000 0.272 126 A C 0.327 177.871 177.584 -0.067 0.000 1.723 126 A CA -0.522 51.477 52.037 -0.063 0.000 1.413 126 A CB -1.232 17.701 19.000 -0.111 0.000 1.112 126 A HN 0.534 8.413 8.150 -0.451 0.000 0.606 127 T N -2.417 112.104 114.554 -0.055 0.000 2.962 127 T HA -0.196 nan 4.350 nan 0.000 0.270 127 T C 0.291 175.003 174.700 0.020 0.000 1.088 127 T CA 1.651 63.730 62.100 -0.035 0.000 1.127 127 T CB 0.034 68.882 68.868 -0.034 0.000 0.883 127 T HN 0.088 8.267 8.240 -0.036 0.040 0.493 128 K N 0.446 120.874 120.400 0.047 0.000 2.292 128 K HA 0.494 nan 4.320 nan 0.000 0.257 128 K C -2.765 173.997 176.600 0.271 0.000 0.940 128 K CA -3.244 53.137 56.287 0.157 0.000 0.811 128 K CB 1.824 34.456 32.500 0.220 0.000 1.120 128 K HN -0.327 7.887 8.250 -0.012 0.029 0.428 129 P HA 0.070 nan 4.420 nan 0.000 0.285 129 P C -1.315 175.962 177.300 -0.039 0.000 1.259 129 P CA -0.979 62.257 63.100 0.226 0.000 0.794 129 P CB 0.811 32.669 31.700 0.264 0.000 0.940 130 G N 0.109 108.705 108.800 -0.340 0.000 2.369 130 G HA2 -0.070 nan 3.960 nan 0.000 0.293 130 G HA3 -0.070 nan 3.960 nan 0.000 0.293 130 G C -2.532 171.840 174.900 -0.879 0.000 1.301 130 G CA 0.207 44.499 45.100 -1.347 0.000 0.913 130 G HN 0.088 8.285 8.290 0.019 0.104 0.540 131 V N -4.691 114.662 119.914 -0.934 0.000 2.472 131 V HA 1.037 nan 4.120 nan 0.000 0.290 131 V C -1.577 174.210 176.094 -0.512 0.000 1.037 131 V CA -3.027 59.015 62.300 -0.431 0.000 0.908 131 V CB 0.383 32.049 31.823 -0.261 0.000 0.985 131 V HN 0.440 7.868 8.190 -1.096 0.104 0.454 132 F N 3.787 123.684 119.950 -0.087 0.000 2.588 132 F HA 0.541 nan 4.527 nan 0.000 0.310 132 F C -0.912 174.856 175.800 -0.053 0.000 1.082 132 F CA -1.519 56.470 58.000 -0.017 0.000 0.929 132 F CB 4.165 43.197 39.000 0.054 0.000 1.254 132 F HN 0.681 9.091 8.300 0.183 0.000 0.455 133 V N 0.856 120.828 119.914 0.097 0.000 2.732 133 V HA 0.364 nan 4.120 nan 0.000 0.297 133 V C -1.233 174.727 176.094 -0.224 0.000 1.060 133 V CA 0.127 62.334 62.300 -0.154 0.000 1.038 133 V CB 0.316 31.995 31.823 -0.239 0.000 1.003 133 V HN 0.904 9.209 8.190 0.191 0.000 0.481 134 Y N 1.651 121.785 120.300 -0.277 0.000 2.477 134 Y HA 1.001 nan 4.550 nan 0.000 0.347 134 Y C -2.678 173.052 175.900 -0.285 0.000 0.981 134 Y CA -3.047 54.772 58.100 -0.468 0.000 1.033 134 Y CB 2.274 40.237 38.460 -0.828 0.000 1.245 134 Y HN 0.491 8.340 8.280 -0.543 0.106 0.455 135 H N -3.113 115.936 119.070 -0.036 0.000 3.003 135 H HA 0.508 nan 4.556 nan 0.000 0.327 135 H C -2.121 173.360 175.328 0.255 0.000 1.353 135 H CA -1.542 54.595 56.048 0.148 0.000 1.142 135 H CB 2.343 32.125 29.762 0.033 0.000 1.864 135 H HN 0.565 8.586 8.280 -0.431 0.000 0.529 136 C N 1.083 120.695 119.300 0.519 0.000 2.605 136 C HA 0.265 nan 4.460 nan 0.000 0.404 136 C C -1.260 173.924 174.990 0.323 0.000 1.284 136 C CA -0.748 58.493 59.018 0.372 0.000 2.199 136 C CB 0.213 28.151 27.740 0.330 0.000 2.647 136 C HN 0.070 8.660 8.230 0.599 0.000 0.604 137 A N 6.473 129.386 122.820 0.156 0.000 3.307 137 A HA 0.465 nan 4.320 nan 0.000 0.289 137 A C -3.092 174.497 177.584 0.009 0.000 1.138 137 A CA -1.538 50.577 52.037 0.130 0.000 0.860 137 A CB 0.571 19.668 19.000 0.161 0.000 1.318 137 A HN 0.728 9.344 8.150 0.109 -0.400 0.551 138 P HA 0.344 nan 4.420 nan 0.000 0.276 138 P C -2.502 174.757 177.300 -0.068 0.000 1.253 138 P CA -1.541 61.462 63.100 -0.161 0.000 0.766 138 P CB -0.292 31.160 31.700 -0.413 0.000 0.845 139 P HA -0.279 nan 4.420 nan 0.000 0.258 139 P C 0.208 177.511 177.300 0.005 0.000 1.172 139 P CA 1.431 64.532 63.100 0.002 0.000 0.762 139 P CB -0.305 31.396 31.700 0.001 0.000 0.764 140 G N 3.505 112.322 108.800 0.029 0.000 2.217 140 G HA2 -0.306 nan 3.960 nan 0.000 0.246 140 G HA3 -0.306 nan 3.960 nan 0.000 0.246 140 G C -0.372 174.577 174.900 0.081 0.000 0.990 140 G CA 0.222 45.346 45.100 0.039 0.000 0.627 140 G HN 0.235 8.548 8.290 0.038 0.000 0.522 141 M N -1.525 118.136 119.600 0.101 0.000 3.017 141 M HA 0.374 nan 4.480 nan 0.000 0.423 141 M C -0.052 176.401 176.300 0.255 0.000 1.395 141 M CA -1.218 54.226 55.300 0.239 0.000 0.816 141 M CB 0.561 33.333 32.600 0.286 0.000 1.440 141 M HN 0.112 8.244 8.290 0.050 0.188 0.506 142 V N 3.298 123.311 119.914 0.165 0.000 2.237 142 V HA -0.125 nan 4.120 nan 0.000 0.245 142 V C -0.153 176.064 176.094 0.205 0.000 1.046 142 V CA 5.874 68.272 62.300 0.164 0.000 1.007 142 V CB -2.833 29.071 31.823 0.135 0.000 0.638 142 V HN 0.242 8.510 8.190 0.131 0.000 0.445 143 P HA -0.140 nan 4.420 nan 0.000 0.218 143 P C 0.945 178.380 177.300 0.224 0.000 1.149 143 P CA 2.889 66.067 63.100 0.131 0.000 0.817 143 P CB -0.291 31.443 31.700 0.057 0.000 0.785 144 W N -0.465 120.908 121.300 0.122 0.000 2.358 144 W HA -0.315 nan 4.660 nan 0.000 0.303 144 W C 1.214 177.840 176.519 0.177 0.000 1.208 144 W CA 3.628 61.062 57.345 0.148 0.000 1.274 144 W CB -0.498 29.114 29.460 0.254 0.000 1.138 144 W HN -0.220 8.222 8.180 0.458 0.013 0.515 145 H N -1.927 117.196 119.070 0.088 0.000 2.357 145 H HA -0.363 nan 4.556 nan 0.000 0.301 145 H C 2.549 177.854 175.328 -0.038 0.000 1.082 145 H CA 4.456 60.467 56.048 -0.062 0.000 1.342 145 H CB 0.534 30.340 29.762 0.073 0.000 1.389 145 H HN -0.649 7.986 8.280 0.592 0.000 0.511 146 V N -0.591 119.413 119.914 0.150 0.000 2.295 146 V HA -0.279 nan 4.120 nan 0.000 0.246 146 V C 2.477 178.567 176.094 -0.006 0.000 1.049 146 V CA 4.625 66.959 62.300 0.057 0.000 1.024 146 V CB -0.294 31.511 31.823 -0.029 0.000 0.648 146 V HN -0.274 8.042 8.190 0.211 0.000 0.447 147 V N -6.999 112.927 119.914 0.021 0.000 3.592 147 V HA 0.003 nan 4.120 nan 0.000 0.272 147 V C 0.265 176.395 176.094 0.060 0.000 1.228 147 V CA 1.637 63.963 62.300 0.043 0.000 1.173 147 V CB -1.843 30.090 31.823 0.184 0.000 0.873 147 V HN 0.213 8.437 8.190 0.056 0.000 0.476 148 S N -0.373 115.308 115.700 -0.032 0.000 2.557 148 S HA 0.253 nan 4.470 nan 0.000 0.223 148 S C -0.096 174.525 174.600 0.036 0.000 0.969 148 S CA 0.353 58.531 58.200 -0.037 0.000 0.927 148 S CB 1.102 64.064 63.200 -0.398 0.000 0.806 148 S HN -0.599 7.460 8.310 -0.076 0.205 0.489 149 G N -0.317 108.477 108.800 -0.010 0.000 2.179 149 G HA2 -0.400 nan 3.960 nan 0.000 0.220 149 G HA3 -0.400 nan 3.960 nan 0.000 0.220 149 G C -0.677 174.219 174.900 -0.008 0.000 0.990 149 G CA 0.248 45.341 45.100 -0.010 0.000 0.646 149 G HN -0.197 7.883 8.290 -0.056 0.177 0.517 150 M N 3.909 123.495 119.600 -0.022 0.000 3.596 150 M HA -0.066 nan 4.480 nan 0.000 0.219 150 M C -2.581 173.891 176.300 0.285 0.000 1.471 150 M CA -0.164 55.140 55.300 0.007 0.000 1.644 150 M CB -1.465 31.055 32.600 -0.134 0.000 1.083 150 M HN -0.453 7.768 8.290 -0.043 0.043 0.579 151 N N -1.843 117.021 118.700 0.274 0.000 2.961 151 N HA 0.714 nan 4.740 nan 0.000 0.245 151 N C -1.889 173.514 175.510 -0.178 0.000 1.404 151 N CA -0.626 52.493 53.050 0.114 0.000 0.880 151 N CB 3.273 41.771 38.487 0.018 0.000 1.461 151 N HN -0.146 8.301 8.380 0.200 0.054 0.510 152 G N -3.056 105.255 108.800 -0.814 0.000 2.677 152 G HA2 0.445 nan 3.960 nan 0.000 0.283 152 G HA3 0.445 nan 3.960 nan 0.000 0.283 152 G C -3.221 171.098 174.900 -0.968 0.000 1.221 152 G CA -0.553 44.000 45.100 -0.911 0.000 0.851 152 G HN 0.661 8.388 8.290 -0.939 0.000 0.504 153 A N -2.165 120.165 122.820 -0.817 0.000 2.606 153 A HA 1.056 nan 4.320 nan 0.000 0.293 153 A C -2.390 175.084 177.584 -0.183 0.000 1.082 153 A CA -0.975 50.791 52.037 -0.453 0.000 0.685 153 A CB 3.306 21.996 19.000 -0.517 0.000 1.284 153 A HN -0.016 7.711 8.150 -0.705 0.000 0.408 154 I N -5.289 115.291 120.570 0.017 0.000 2.892 154 I HA 1.018 nan 4.170 nan 0.000 0.306 154 I C -2.490 173.648 176.117 0.034 0.000 1.078 154 I CA -2.389 58.944 61.300 0.055 0.000 1.032 154 I CB 4.440 42.563 38.000 0.206 0.000 1.229 154 I HN 0.776 9.026 8.210 0.068 0.000 0.435 155 M N 2.719 122.313 119.600 -0.010 0.000 2.197 155 M HA 0.568 nan 4.480 nan 0.000 0.301 155 M C -2.341 173.980 176.300 0.036 0.000 0.987 155 M CA -1.249 54.051 55.300 0.001 0.000 0.921 155 M CB 3.627 36.179 32.600 -0.080 0.000 1.569 155 M HN 0.582 8.845 8.290 -0.045 0.000 0.431 156 V N 7.301 127.296 119.914 0.135 0.000 2.277 156 V HA 0.504 nan 4.120 nan 0.000 0.269 156 V C -0.876 175.313 176.094 0.160 0.000 1.036 156 V CA -1.141 61.231 62.300 0.121 0.000 0.821 156 V CB -0.706 31.243 31.823 0.211 0.000 1.052 156 V HN 1.004 9.300 8.190 0.177 0.000 0.462 157 L N 7.981 129.191 121.223 -0.022 0.000 2.397 157 L HA 0.266 nan 4.340 nan 0.000 0.271 157 L C -1.937 174.979 176.870 0.076 0.000 1.148 157 L CA -2.037 52.785 54.840 -0.030 0.000 0.825 157 L CB 0.450 42.334 42.059 -0.293 0.000 1.117 157 L HN 0.556 8.665 8.230 -0.202 0.000 0.456 158 P HA 0.014 nan 4.420 nan 0.000 0.269 158 P C -0.031 177.403 177.300 0.223 0.000 1.215 158 P CA 0.175 63.363 63.100 0.147 0.000 0.780 158 P CB 0.548 32.308 31.700 0.101 0.000 0.898 159 R N 1.868 122.484 120.500 0.194 0.000 2.241 159 R HA -0.264 nan 4.340 nan 0.000 0.224 159 R C 1.063 177.424 176.300 0.102 0.000 1.101 159 R CA 3.090 59.286 56.100 0.159 0.000 0.995 159 R CB -0.390 29.951 30.300 0.068 0.000 0.870 159 R HN 0.543 8.902 8.270 0.147 0.000 0.463 160 E N -2.890 117.387 120.200 0.129 0.000 2.465 160 E HA 0.067 nan 4.350 nan 0.000 0.195 160 E C -0.165 176.525 176.600 0.149 0.000 1.028 160 E CA -1.061 55.428 56.400 0.149 0.000 0.899 160 E CB -1.229 28.581 29.700 0.182 0.000 1.032 160 E HN -0.108 8.273 8.360 0.141 0.064 0.468 161 G N -0.059 108.790 108.800 0.082 0.000 2.760 161 G HA2 -0.423 nan 3.960 nan 0.000 0.246 161 G HA3 -0.423 nan 3.960 nan 0.000 0.246 161 G C -1.478 173.310 174.900 -0.187 0.000 1.359 161 G CA -0.373 44.687 45.100 -0.067 0.000 0.861 161 G HN -0.304 7.898 8.290 0.143 0.174 0.541 162 L N 0.070 121.084 121.223 -0.347 0.000 2.418 162 L HA 0.118 nan 4.340 nan 0.000 0.265 162 L C -0.318 176.251 176.870 -0.502 0.000 1.143 162 L CA -0.022 54.565 54.840 -0.421 0.000 0.809 162 L CB 0.720 42.517 42.059 -0.437 0.000 1.124 162 L HN 0.321 8.367 8.230 -0.307 0.000 0.456 163 H N -1.290 117.707 119.070 -0.122 0.000 3.016 163 H HA 0.478 nan 4.556 nan 0.000 0.362 163 H C -1.705 173.592 175.328 -0.052 0.000 1.233 163 H CA -1.599 54.390 56.048 -0.098 0.000 1.124 163 H CB 4.441 34.170 29.762 -0.054 0.000 1.850 163 H HN -0.210 8.081 8.280 0.018 0.000 0.549 164 D N -0.368 120.000 120.400 -0.053 0.000 2.440 164 D HA 0.049 nan 4.640 nan 0.000 0.269 164 D C 2.043 178.366 176.300 0.038 0.000 1.249 164 D CA -1.364 52.558 54.000 -0.129 0.000 1.055 164 D CB 0.904 41.558 40.800 -0.243 0.000 1.104 164 D HN 0.463 8.680 8.370 -0.074 0.109 0.561 165 G N -3.373 105.445 108.800 0.031 0.000 2.470 165 G HA2 -0.256 nan 3.960 nan 0.000 0.220 165 G HA3 -0.256 nan 3.960 nan 0.000 0.220 165 G C 0.319 175.242 174.900 0.039 0.000 1.121 165 G CA 2.027 47.156 45.100 0.047 0.000 0.766 165 G HN 0.477 8.780 8.290 0.020 0.000 0.553 166 K N -0.620 119.799 120.400 0.031 0.000 2.437 166 K HA 0.126 nan 4.320 nan 0.000 0.205 166 K C 0.077 176.686 176.600 0.015 0.000 1.026 166 K CA -1.425 54.874 56.287 0.020 0.000 1.153 166 K CB -0.303 32.208 32.500 0.018 0.000 0.863 166 K HN -0.567 7.857 8.250 0.032 -0.155 0.502 167 G N -0.186 108.628 108.800 0.024 0.000 2.234 167 G HA2 -0.483 nan 3.960 nan 0.000 0.260 167 G HA3 -0.483 nan 3.960 nan 0.000 0.260 167 G C -0.666 174.295 174.900 0.101 0.000 0.987 167 G CA 0.231 45.333 45.100 0.003 0.000 0.625 167 G HN -0.217 8.025 8.290 0.041 0.073 0.532 168 K N 2.034 122.474 120.400 0.067 0.000 2.447 168 K HA -0.060 nan 4.320 nan 0.000 0.281 168 K C -0.670 175.945 176.600 0.024 0.000 1.031 168 K CA -0.010 56.304 56.287 0.045 0.000 1.019 168 K CB 0.937 33.432 32.500 -0.008 0.000 0.918 168 K HN -0.403 7.927 8.250 0.035 -0.060 0.476 169 A N 5.050 127.871 122.820 0.002 0.000 2.483 169 A HA 0.091 nan 4.320 nan 0.000 0.238 169 A C -0.601 176.794 177.584 -0.316 0.000 1.070 169 A CA 0.540 52.411 52.037 -0.276 0.000 0.770 169 A CB 0.407 19.264 19.000 -0.239 0.000 1.008 169 A HN 0.282 8.457 8.150 0.042 0.000 0.497 170 L N 3.177 124.147 121.223 -0.421 0.000 2.427 170 L HA 0.149 nan 4.340 nan 0.000 0.264 170 L C -1.201 175.566 176.870 -0.171 0.000 0.989 170 L CA -0.519 54.061 54.840 -0.433 0.000 0.865 170 L CB 1.385 43.012 42.059 -0.721 0.000 1.209 170 L HN -0.118 7.695 8.230 -0.543 0.092 0.430 171 T N 5.515 120.069 114.554 0.001 0.000 2.772 171 T HA 0.363 nan 4.350 nan 0.000 0.288 171 T C -0.722 174.097 174.700 0.198 0.000 0.994 171 T CA -0.891 61.201 62.100 -0.012 0.000 0.951 171 T CB 0.553 69.362 68.868 -0.098 0.000 0.933 171 T HN 0.072 8.320 8.240 0.013 0.000 0.447 172 Y N 3.143 123.572 120.300 0.214 0.000 2.307 172 Y HA 0.146 nan 4.550 nan 0.000 0.324 172 Y C -0.930 174.948 175.900 -0.036 0.000 1.238 172 Y CA -2.029 56.065 58.100 -0.010 0.000 1.280 172 Y CB 1.060 39.452 38.460 -0.115 0.000 1.248 172 Y HN 0.014 8.225 8.280 -0.526 -0.247 0.508 173 D N 1.520 121.982 120.400 0.103 0.000 2.240 173 D HA 0.027 nan 4.640 nan 0.000 0.206 173 D C -0.103 176.255 176.300 0.097 0.000 0.963 173 D CA 2.357 56.390 54.000 0.056 0.000 0.863 173 D CB 1.059 41.877 40.800 0.030 0.000 0.973 173 D HN 0.699 8.979 8.370 0.054 0.122 0.501 174 K N -2.424 118.053 120.400 0.128 0.000 2.480 174 K HA 0.413 nan 4.320 nan 0.000 0.258 174 K C -2.212 174.363 176.600 -0.042 0.000 0.990 174 K CA -1.340 54.961 56.287 0.023 0.000 0.857 174 K CB 4.906 37.358 32.500 -0.080 0.000 1.384 174 K HN -0.493 7.832 8.250 0.124 0.000 0.446 175 I N -0.851 119.584 120.570 -0.225 0.000 2.692 175 I HA 0.583 nan 4.170 nan 0.000 0.293 175 I C -2.638 173.263 176.117 -0.359 0.000 1.200 175 I CA -0.916 60.205 61.300 -0.298 0.000 1.036 175 I CB 2.726 40.533 38.000 -0.322 0.000 1.258 175 I HN -0.059 7.978 8.210 -0.288 0.000 0.421 176 Y N 3.789 124.046 120.300 -0.073 0.000 2.512 176 Y HA 0.433 nan 4.550 nan 0.000 0.348 176 Y C -2.253 173.616 175.900 -0.052 0.000 0.990 176 Y CA -2.141 55.891 58.100 -0.113 0.000 1.033 176 Y CB 4.214 42.559 38.460 -0.191 0.000 1.259 176 Y HN 0.241 8.538 8.280 0.027 0.000 0.461 177 Y N 2.975 123.265 120.300 -0.017 0.000 2.345 177 Y HA 0.500 nan 4.550 nan 0.000 0.331 177 Y C -1.758 174.037 175.900 -0.176 0.000 0.959 177 Y CA -2.223 55.825 58.100 -0.087 0.000 1.204 177 Y CB 0.935 39.355 38.460 -0.067 0.000 1.135 177 Y HN 0.363 8.610 8.280 0.149 0.122 0.477 178 V N 9.939 129.523 119.914 -0.550 0.000 2.333 178 V HA 0.210 nan 4.120 nan 0.000 0.274 178 V C -1.323 174.154 176.094 -1.029 0.000 1.028 178 V CA -1.249 60.548 62.300 -0.839 0.000 0.851 178 V CB 0.398 31.697 31.823 -0.873 0.000 1.000 178 V HN 0.862 8.929 8.190 -0.205 0.000 0.456 179 G N 6.803 114.999 108.800 -1.006 0.000 2.319 179 G HA2 0.379 nan 3.960 nan 0.000 0.308 179 G HA3 0.379 nan 3.960 nan 0.000 0.308 179 G C -2.577 172.127 174.900 -0.325 0.000 1.117 179 G CA -1.366 43.355 45.100 -0.631 0.000 0.903 179 G HN 0.260 8.007 8.290 -0.906 0.000 0.436 180 E N 5.155 125.260 120.200 -0.157 0.000 2.175 180 E HA 0.469 nan 4.350 nan 0.000 0.278 180 E C -2.569 174.009 176.600 -0.036 0.000 0.969 180 E CA -1.477 54.968 56.400 0.073 0.000 0.796 180 E CB 2.701 32.594 29.700 0.321 0.000 1.104 180 E HN 0.109 8.399 8.360 -0.117 0.000 0.395 181 Q N 5.641 125.373 119.800 -0.113 0.000 2.337 181 Q HA 0.287 nan 4.340 nan 0.000 0.270 181 Q C -2.191 173.561 176.000 -0.414 0.000 1.043 181 Q CA -2.117 53.481 55.803 -0.340 0.000 0.794 181 Q CB 3.657 32.043 28.738 -0.586 0.000 1.281 181 Q HN 0.827 9.068 8.270 -0.048 0.000 0.446 182 D N 4.242 124.422 120.400 -0.367 0.000 2.274 182 D HA 0.346 nan 4.640 nan 0.000 0.239 182 D C -1.132 174.921 176.300 -0.412 0.000 1.104 182 D CA -1.104 52.708 54.000 -0.312 0.000 0.840 182 D CB 0.324 41.044 40.800 -0.133 0.000 1.100 182 D HN 0.092 8.282 8.370 -0.300 0.000 0.477 183 F N 2.033 121.828 119.950 -0.258 0.000 2.492 183 F HA 0.276 nan 4.527 nan 0.000 0.327 183 F C -1.388 174.171 175.800 -0.400 0.000 1.079 183 F CA -1.098 56.789 58.000 -0.188 0.000 0.967 183 F CB 4.019 42.899 39.000 -0.200 0.000 1.169 183 F HN 0.551 8.739 8.300 -0.186 0.000 0.472 184 Y N 1.890 122.347 120.300 0.261 0.000 2.805 184 Y HA 0.205 nan 4.550 nan 0.000 0.339 184 Y C -0.812 175.196 175.900 0.179 0.000 1.012 184 Y CA -1.067 57.148 58.100 0.191 0.000 1.262 184 Y CB -0.635 37.911 38.460 0.143 0.000 1.100 184 Y HN 0.342 8.950 8.280 0.548 0.000 0.559 185 V N 5.632 125.687 119.914 0.235 0.000 2.364 185 V HA 0.208 nan 4.120 nan 0.000 0.272 185 V C -1.187 175.133 176.094 0.376 0.000 1.036 185 V CA -3.426 59.006 62.300 0.221 0.000 0.880 185 V CB -0.221 31.569 31.823 -0.055 0.000 0.991 185 V HN 0.174 8.489 8.190 0.209 0.000 0.460 186 P HA 0.058 nan 4.420 nan 0.000 0.269 186 P C -1.905 175.574 177.300 0.298 0.000 1.215 186 P CA 0.009 63.292 63.100 0.305 0.000 0.780 186 P CB 0.671 32.572 31.700 0.336 0.000 0.898 187 R N -0.241 120.357 120.500 0.164 0.000 2.807 187 R HA 0.739 nan 4.340 nan 0.000 0.276 187 R C -0.897 175.411 176.300 0.014 0.000 0.979 187 R CA -1.443 54.678 56.100 0.035 0.000 0.928 187 R CB 3.866 34.109 30.300 -0.095 0.000 1.191 187 R HN 0.024 8.379 8.270 0.142 0.000 0.471 188 D N 1.854 122.239 120.400 -0.026 0.000 2.433 188 D HA 0.004 nan 4.640 nan 0.000 0.255 188 D C 1.384 177.666 176.300 -0.030 0.000 1.226 188 D CA -1.298 52.688 54.000 -0.022 0.000 1.015 188 D CB 0.585 41.365 40.800 -0.034 0.000 1.091 188 D HN 0.670 8.904 8.370 -0.051 0.105 0.527 189 E N -2.341 117.846 120.200 -0.022 0.000 2.401 189 E HA -0.263 nan 4.350 nan 0.000 0.199 189 E C 0.206 176.786 176.600 -0.033 0.000 1.023 189 E CA 2.421 58.808 56.400 -0.022 0.000 0.859 189 E CB -0.516 29.175 29.700 -0.014 0.000 0.780 189 E HN 0.417 8.767 8.360 -0.017 0.000 0.523 190 N N -3.201 115.472 118.700 -0.045 0.000 2.230 190 N HA 0.028 nan 4.740 nan 0.000 0.202 190 N C 0.328 175.790 175.510 -0.079 0.000 1.119 190 N CA -0.000 53.018 53.050 -0.053 0.000 0.851 190 N CB 0.797 39.256 38.487 -0.047 0.000 0.990 190 N HN -0.633 7.841 8.380 -0.045 -0.120 0.497 191 G N 0.087 108.828 108.800 -0.098 0.000 2.148 191 G HA2 -0.495 nan 3.960 nan 0.000 0.254 191 G HA3 -0.495 nan 3.960 nan 0.000 0.254 191 G C -0.650 174.094 174.900 -0.261 0.000 0.981 191 G CA 0.570 45.576 45.100 -0.157 0.000 0.670 191 G HN 0.119 8.182 8.290 -0.078 0.180 0.528 192 K N 0.506 120.786 120.400 -0.200 0.000 2.143 192 K HA 0.268 nan 4.320 nan 0.000 0.272 192 K C -0.173 176.306 176.600 -0.202 0.000 1.001 192 K CA -2.024 54.135 56.287 -0.213 0.000 0.915 192 K CB 1.079 33.523 32.500 -0.092 0.000 1.047 192 K HN -0.329 8.076 8.250 -0.134 -0.236 0.458 193 Y N 0.707 121.016 120.300 0.016 0.000 2.511 193 Y HA -0.112 nan 4.550 nan 0.000 0.332 193 Y C 0.315 176.207 175.900 -0.015 0.000 1.177 193 Y CA 1.173 59.291 58.100 0.029 0.000 1.422 193 Y CB 0.224 38.716 38.460 0.054 0.000 1.271 193 Y HN 0.165 8.324 8.280 -0.202 0.000 0.550 194 K N 4.787 125.276 120.400 0.148 0.000 2.144 194 K HA 0.052 nan 4.320 nan 0.000 0.270 194 K C -0.892 175.617 176.600 -0.153 0.000 1.005 194 K CA -0.485 55.755 56.287 -0.078 0.000 0.932 194 K CB 0.975 33.373 32.500 -0.168 0.000 1.021 194 K HN 0.249 8.651 8.250 0.253 0.000 0.462 195 K N 1.044 121.248 120.400 -0.327 0.000 2.316 195 K HA 0.274 nan 4.320 nan 0.000 0.251 195 K C -0.766 175.627 176.600 -0.345 0.000 0.934 195 K CA -0.794 55.382 56.287 -0.186 0.000 0.802 195 K CB 2.241 34.695 32.500 -0.078 0.000 1.171 195 K HN 0.043 8.065 8.250 -0.379 0.000 0.426 196 Y N 0.997 121.412 120.300 0.192 0.000 2.524 196 Y HA 0.222 nan 4.550 nan 0.000 0.344 196 Y C 0.844 176.907 175.900 0.271 0.000 1.012 196 Y CA -1.274 56.949 58.100 0.205 0.000 1.068 196 Y CB 2.703 41.271 38.460 0.181 0.000 1.249 196 Y HN 0.443 8.997 8.280 0.456 0.000 0.468 197 E N 2.546 122.913 120.200 0.278 0.000 2.028 197 E HA -0.236 nan 4.350 nan 0.000 0.190 197 E C -0.302 176.361 176.600 0.105 0.000 0.984 197 E CA 2.306 58.814 56.400 0.179 0.000 0.800 197 E CB 0.720 30.484 29.700 0.106 0.000 0.758 197 E HN 0.593 9.109 8.360 0.259 0.000 0.448 198 A N -3.212 119.594 122.820 -0.023 0.000 2.355 198 A HA 0.508 nan 4.320 nan 0.000 0.324 198 A C -1.819 175.504 177.584 -0.435 0.000 1.117 198 A CA -3.224 48.697 52.037 -0.193 0.000 0.785 198 A CB 0.694 19.657 19.000 -0.061 0.000 1.254 198 A HN -0.732 7.689 8.150 0.049 -0.241 0.453 199 P HA -0.181 nan 4.420 nan 0.000 0.219 199 P C 1.069 178.388 177.300 0.032 0.000 1.146 199 P CA 2.603 65.490 63.100 -0.354 0.000 0.808 199 P CB 0.299 31.927 31.700 -0.120 0.000 0.779 200 G N -2.021 106.787 108.800 0.014 0.000 2.421 200 G HA2 -0.242 nan 3.960 nan 0.000 0.216 200 G HA3 -0.242 nan 3.960 nan 0.000 0.216 200 G C 1.723 176.600 174.900 -0.039 0.000 1.171 200 G CA 1.695 46.805 45.100 0.017 0.000 0.775 200 G HN 0.253 8.498 8.290 -0.038 0.023 0.543 201 D N 1.516 121.888 120.400 -0.046 0.000 2.265 201 D HA -0.222 nan 4.640 nan 0.000 0.208 201 D C 0.607 176.757 176.300 -0.251 0.000 0.977 201 D CA 2.313 56.303 54.000 -0.017 0.000 0.871 201 D CB -0.734 40.160 40.800 0.156 0.000 0.925 201 D HN -0.470 7.875 8.370 -0.043 0.000 0.485 202 A N -2.649 119.872 122.820 -0.498 0.000 2.095 202 A HA 0.017 nan 4.320 nan 0.000 0.212 202 A C 1.358 178.751 177.584 -0.318 0.000 1.162 202 A CA 1.228 52.715 52.037 -0.916 0.000 0.753 202 A CB 0.102 18.619 19.000 -0.805 0.000 0.840 202 A HN -0.553 7.262 8.150 -0.269 0.173 0.468 203 Y N 0.939 121.060 120.300 -0.298 0.000 2.002 203 Y HA -0.649 nan 4.550 nan 0.000 0.268 203 Y C 1.147 176.831 175.900 -0.361 0.000 1.177 203 Y CA 4.639 62.440 58.100 -0.499 0.000 1.111 203 Y CB 0.129 38.132 38.460 -0.761 0.000 0.952 203 Y HN -0.395 7.762 8.280 -0.024 0.109 0.491 204 E N -2.969 117.117 120.200 -0.189 0.000 2.049 204 E HA -0.454 nan 4.350 nan 0.000 0.198 204 E C 2.315 178.805 176.600 -0.183 0.000 1.007 204 E CA 3.685 59.975 56.400 -0.185 0.000 0.809 204 E CB -1.133 28.551 29.700 -0.026 0.000 0.749 204 E HN 0.402 8.762 8.360 -0.000 0.000 0.450 205 D N -1.981 118.360 120.400 -0.099 0.000 2.144 205 D HA -0.202 nan 4.640 nan 0.000 0.199 205 D C 2.579 178.867 176.300 -0.020 0.000 0.984 205 D CA 3.058 57.052 54.000 -0.010 0.000 0.834 205 D CB -0.533 40.334 40.800 0.111 0.000 0.955 205 D HN -0.144 8.166 8.370 -0.099 0.000 0.465 206 T N 3.375 117.882 114.554 -0.078 0.000 2.777 206 T HA -0.181 nan 4.350 nan 0.000 0.266 206 T C 2.164 176.808 174.700 -0.093 0.000 1.040 206 T CA 4.501 66.600 62.100 -0.001 0.000 1.141 206 T CB -0.168 68.756 68.868 0.092 0.000 0.868 206 T HN -0.159 7.979 8.240 -0.151 0.011 0.444 207 V N 2.339 122.066 119.914 -0.312 0.000 2.332 207 V HA -0.516 nan 4.120 nan 0.000 0.248 207 V C 1.531 177.519 176.094 -0.176 0.000 1.055 207 V CA 4.762 66.858 62.300 -0.339 0.000 1.038 207 V CB -1.123 30.367 31.823 -0.555 0.000 0.651 207 V HN 0.233 8.150 8.190 -0.455 0.000 0.450 208 K N -1.199 119.130 120.400 -0.119 0.000 2.032 208 K HA -0.404 nan 4.320 nan 0.000 0.209 208 K C 2.285 178.886 176.600 0.002 0.000 1.048 208 K CA 3.382 59.641 56.287 -0.047 0.000 0.927 208 K CB -0.413 32.077 32.500 -0.018 0.000 0.712 208 K HN -0.555 7.609 8.250 -0.143 0.000 0.441 209 V N -1.038 118.905 119.914 0.047 0.000 2.358 209 V HA -0.328 nan 4.120 nan 0.000 0.246 209 V C 2.579 178.758 176.094 0.141 0.000 1.047 209 V CA 3.674 66.060 62.300 0.144 0.000 1.035 209 V CB -0.572 31.396 31.823 0.241 0.000 0.658 209 V HN -0.653 7.483 8.190 0.034 0.074 0.452 210 M N -0.797 118.777 119.600 -0.043 0.000 2.149 210 M HA -0.438 nan 4.480 nan 0.000 0.261 210 M C 2.564 178.747 176.300 -0.194 0.000 1.064 210 M CA 4.257 59.327 55.300 -0.384 0.000 1.102 210 M CB -0.390 31.938 32.600 -0.454 0.000 1.369 210 M HN 0.207 8.290 8.290 -0.047 0.179 0.408 211 R N -2.659 117.785 120.500 -0.093 0.000 2.285 211 R HA -0.186 nan 4.340 nan 0.000 0.213 211 R C 1.356 177.657 176.300 0.002 0.000 1.068 211 R CA 2.357 58.428 56.100 -0.049 0.000 1.004 211 R CB -0.387 29.887 30.300 -0.043 0.000 0.873 211 R HN -0.030 8.082 8.270 -0.086 0.106 0.467 212 T N -5.283 109.297 114.554 0.043 0.000 3.088 212 T HA -0.051 nan 4.350 nan 0.000 0.259 212 T C 0.837 175.596 174.700 0.099 0.000 1.122 212 T CA 0.105 62.250 62.100 0.074 0.000 1.095 212 T CB 0.106 69.035 68.868 0.101 0.000 0.930 212 T HN -0.295 7.803 8.240 0.054 0.174 0.508 213 L N -2.858 118.435 121.223 0.117 0.000 4.179 213 L HA -0.426 nan 4.340 nan 0.000 0.418 213 L C -1.347 175.659 176.870 0.227 0.000 1.168 213 L CA 0.505 55.438 54.840 0.155 0.000 0.972 213 L CB -2.215 39.896 42.059 0.086 0.000 2.005 213 L HN -0.365 7.731 8.230 0.077 0.180 0.935 214 T N 0.877 115.593 114.554 0.270 0.000 2.912 214 T HA 0.414 nan 4.350 nan 0.000 0.326 214 T C -2.240 172.519 174.700 0.098 0.000 1.080 214 T CA -1.979 60.217 62.100 0.161 0.000 1.000 214 T CB 0.937 69.866 68.868 0.101 0.000 1.008 214 T HN -0.648 7.721 8.240 0.296 0.049 0.473 215 P HA 0.127 nan 4.420 nan 0.000 0.271 215 P C -0.248 176.922 177.300 -0.218 0.000 1.218 215 P CA -0.373 62.372 63.100 -0.592 0.000 0.780 215 P CB 0.863 32.192 31.700 -0.619 0.000 0.901 216 T N -3.486 110.998 114.554 -0.117 0.000 3.014 216 T HA -0.082 nan 4.350 nan 0.000 0.263 216 T C 0.209 174.828 174.700 -0.135 0.000 1.078 216 T CA 1.269 63.386 62.100 0.029 0.000 1.135 216 T CB 0.438 69.466 68.868 0.267 0.000 0.895 216 T HN 0.290 8.416 8.240 -0.190 0.000 0.480 217 H N -1.406 117.585 119.070 -0.132 0.000 2.851 217 H HA 0.360 nan 4.556 nan 0.000 0.372 217 H C -2.257 172.998 175.328 -0.120 0.000 1.158 217 H CA -0.985 55.006 56.048 -0.095 0.000 1.159 217 H CB 3.651 33.392 29.762 -0.033 0.000 1.757 217 H HN -0.607 7.686 8.280 0.066 0.026 0.546 218 V N 2.911 122.805 119.914 -0.033 0.000 2.462 218 V HA 0.545 nan 4.120 nan 0.000 0.288 218 V C -1.472 174.520 176.094 -0.171 0.000 1.020 218 V CA -0.501 61.726 62.300 -0.121 0.000 0.857 218 V CB 0.843 32.573 31.823 -0.154 0.000 1.013 218 V HN 0.042 8.084 8.190 -0.056 0.115 0.431 219 V N 0.846 120.687 119.914 -0.122 0.000 3.102 219 V HA 0.751 nan 4.120 nan 0.000 0.312 219 V C -1.666 174.422 176.094 -0.009 0.000 1.135 219 V CA -3.089 59.119 62.300 -0.152 0.000 1.022 219 V CB 3.632 35.460 31.823 0.008 0.000 1.056 219 V HN 0.665 8.793 8.190 -0.104 0.000 0.436 220 F N 0.355 120.236 119.950 -0.115 0.000 2.436 220 F HA 0.534 nan 4.527 nan 0.000 0.340 220 F C 0.801 176.505 175.800 -0.160 0.000 1.113 220 F CA -3.581 54.318 58.000 -0.168 0.000 1.022 220 F CB 1.131 40.030 39.000 -0.168 0.000 1.128 220 F HN 0.032 8.237 8.300 -0.159 0.000 0.466 221 N N 4.525 123.220 118.700 -0.009 0.000 2.735 221 N HA -0.431 nan 4.740 nan 0.000 0.248 221 N C 0.089 175.599 175.510 0.000 0.000 1.083 221 N CA 0.948 53.960 53.050 -0.063 0.000 0.703 221 N CB -0.453 37.980 38.487 -0.091 0.000 1.005 221 N HN 0.715 9.052 8.380 -0.072 0.000 0.550 222 G N -5.148 103.678 108.800 0.043 0.000 2.184 222 G HA2 -0.357 nan 3.960 nan 0.000 0.264 222 G HA3 -0.357 nan 3.960 nan 0.000 0.264 222 G C -1.653 173.314 174.900 0.112 0.000 0.975 222 G CA 0.581 45.755 45.100 0.123 0.000 0.642 222 G HN 0.510 8.798 8.290 0.026 0.018 0.536 223 A N -2.697 120.153 122.820 0.050 0.000 2.605 223 A HA 0.165 nan 4.320 nan 0.000 0.294 223 A C -1.340 176.228 177.584 -0.026 0.000 1.062 223 A CA -0.709 51.329 52.037 0.002 0.000 0.682 223 A CB 2.321 21.302 19.000 -0.032 0.000 1.278 223 A HN -0.821 7.298 8.150 0.037 0.053 0.410 224 V N 0.141 120.036 119.914 -0.031 0.000 2.617 224 V HA -0.308 nan 4.120 nan 0.000 0.304 224 V C 1.138 177.187 176.094 -0.074 0.000 1.040 224 V CA 2.239 64.499 62.300 -0.066 0.000 1.149 224 V CB -1.124 30.681 31.823 -0.031 0.000 0.914 224 V HN 0.467 8.648 8.190 -0.014 0.000 0.487 225 G N 6.321 115.053 108.800 -0.114 0.000 2.168 225 G HA2 -0.443 nan 3.960 nan 0.000 0.263 225 G HA3 -0.443 nan 3.960 nan 0.000 0.263 225 G C 0.354 175.201 174.900 -0.089 0.000 0.977 225 G CA 0.487 45.520 45.100 -0.112 0.000 0.659 225 G HN 0.723 8.916 8.290 -0.161 0.000 0.533 226 A N 1.066 123.845 122.820 -0.067 0.000 2.024 226 A HA -0.195 nan 4.320 nan 0.000 0.220 226 A C -0.018 177.525 177.584 -0.068 0.000 1.164 226 A CA 2.701 54.709 52.037 -0.049 0.000 0.643 226 A CB -0.143 18.840 19.000 -0.029 0.000 0.806 226 A HN -0.242 7.809 8.150 -0.067 0.058 0.451 227 L N -3.438 117.731 121.223 -0.090 0.000 3.096 227 L HA 0.322 nan 4.340 nan 0.000 0.247 227 L C -1.214 175.557 176.870 -0.165 0.000 1.321 227 L CA -1.634 53.122 54.840 -0.140 0.000 1.044 227 L CB -0.950 41.011 42.059 -0.165 0.000 1.434 227 L HN -0.129 8.024 8.230 -0.079 0.030 0.533 228 T N -6.502 107.969 114.554 -0.138 0.000 2.831 228 T HA 0.596 nan 4.350 nan 0.000 0.287 228 T C 0.733 175.441 174.700 0.013 0.000 1.070 228 T CA -2.398 59.633 62.100 -0.115 0.000 1.010 228 T CB 3.481 72.190 68.868 -0.265 0.000 1.264 228 T HN -0.456 7.654 8.240 -0.102 0.069 0.532 229 G N 1.669 110.537 108.800 0.113 0.000 2.591 229 G HA2 -0.483 nan 3.960 nan 0.000 0.298 229 G HA3 -0.483 nan 3.960 nan 0.000 0.298 229 G C -0.088 174.849 174.900 0.062 0.000 1.195 229 G CA 1.848 46.999 45.100 0.086 0.000 0.989 229 G HN 0.226 8.663 8.290 0.245 0.000 0.551 230 D N 3.227 123.653 120.400 0.043 0.000 2.363 230 D HA -0.045 nan 4.640 nan 0.000 0.226 230 D C 0.536 176.860 176.300 0.040 0.000 1.020 230 D CA 1.148 55.173 54.000 0.042 0.000 0.892 230 D CB -0.859 39.965 40.800 0.039 0.000 0.900 230 D HN 0.480 8.873 8.370 0.039 0.000 0.531 231 K N -1.072 119.340 120.400 0.020 0.000 2.372 231 K HA 0.100 nan 4.320 nan 0.000 0.200 231 K C -0.210 176.347 176.600 -0.072 0.000 1.022 231 K CA -0.762 55.525 56.287 0.000 0.000 1.125 231 K CB 0.530 33.024 32.500 -0.010 0.000 0.855 231 K HN -0.383 7.709 8.250 0.016 0.168 0.524 232 A N -0.314 122.472 122.820 -0.056 0.000 2.445 232 A HA 0.081 nan 4.320 nan 0.000 0.242 232 A C -0.079 177.346 177.584 -0.266 0.000 1.075 232 A CA 0.219 52.182 52.037 -0.123 0.000 0.777 232 A CB 0.859 19.871 19.000 0.021 0.000 1.013 232 A HN -0.680 7.391 8.150 -0.003 0.077 0.493 233 M N 0.894 120.130 119.600 -0.607 0.000 2.226 233 M HA 0.069 nan 4.480 nan 0.000 0.324 233 M C -0.022 176.002 176.300 -0.459 0.000 1.112 233 M CA 1.092 55.822 55.300 -0.950 0.000 1.176 233 M CB 1.173 32.512 32.600 -2.101 0.000 1.430 233 M HN -0.114 7.782 8.290 -0.658 0.000 0.462 234 T N -5.260 109.247 114.554 -0.078 0.000 2.906 234 T HA 0.938 nan 4.350 nan 0.000 0.295 234 T C -1.610 173.211 174.700 0.201 0.000 1.075 234 T CA -2.281 59.880 62.100 0.102 0.000 1.005 234 T CB 3.327 72.262 68.868 0.111 0.000 1.136 234 T HN 0.150 8.450 8.240 0.101 0.000 0.498 235 A N 0.664 123.499 122.820 0.026 0.000 2.506 235 A HA 0.668 nan 4.320 nan 0.000 0.305 235 A C -3.052 174.463 177.584 -0.114 0.000 1.166 235 A CA -0.316 51.669 52.037 -0.088 0.000 0.638 235 A CB 2.534 21.272 19.000 -0.436 0.000 1.336 235 A HN 0.247 8.389 8.150 -0.013 0.000 0.493 236 A N -3.573 119.193 122.820 -0.089 0.000 2.556 236 A HA 0.756 nan 4.320 nan 0.000 0.294 236 A C -1.213 176.390 177.584 0.032 0.000 1.091 236 A CA -1.535 50.492 52.037 -0.015 0.000 0.704 236 A CB 2.883 21.897 19.000 0.023 0.000 1.300 236 A HN -0.237 7.935 8.150 -0.070 -0.065 0.406 237 V N 0.263 120.220 119.914 0.071 0.000 2.509 237 V HA -0.329 nan 4.120 nan 0.000 0.297 237 V C 0.819 176.954 176.094 0.067 0.000 1.014 237 V CA 2.542 64.902 62.300 0.101 0.000 1.127 237 V CB -1.670 30.207 31.823 0.091 0.000 0.925 237 V HN 0.200 8.430 8.190 0.068 0.000 0.480 238 G N 7.607 116.444 108.800 0.061 0.000 2.213 238 G HA2 -0.380 nan 3.960 nan 0.000 0.226 238 G HA3 -0.380 nan 3.960 nan 0.000 0.226 238 G C -1.088 173.832 174.900 0.033 0.000 0.992 238 G CA -0.400 44.717 45.100 0.029 0.000 0.632 238 G HN 0.766 8.982 8.290 0.081 0.122 0.511 239 E N 2.123 122.361 120.200 0.063 0.000 2.289 239 E HA 0.002 nan 4.350 nan 0.000 0.278 239 E C -1.056 175.570 176.600 0.045 0.000 1.032 239 E CA -0.472 55.965 56.400 0.061 0.000 0.854 239 E CB 1.015 30.758 29.700 0.072 0.000 1.046 239 E HN -0.179 8.063 8.360 0.091 0.173 0.409 240 K N 5.693 126.077 120.400 -0.025 0.000 2.262 240 K HA 0.406 nan 4.320 nan 0.000 0.282 240 K C -1.329 175.127 176.600 -0.240 0.000 1.066 240 K CA -0.269 55.893 56.287 -0.208 0.000 0.901 240 K CB 0.796 33.201 32.500 -0.158 0.000 1.089 240 K HN 0.325 8.943 8.250 -0.000 -0.368 0.476 241 V N 5.476 125.223 119.914 -0.278 0.000 2.495 241 V HA 0.681 nan 4.120 nan 0.000 0.298 241 V C -1.782 174.161 176.094 -0.252 0.000 1.031 241 V CA -1.334 60.894 62.300 -0.120 0.000 0.871 241 V CB 2.622 34.562 31.823 0.194 0.000 0.988 241 V HN 0.861 8.861 8.190 -0.318 0.000 0.432 242 L N 6.892 127.967 121.223 -0.248 0.000 2.307 242 L HA 0.835 nan 4.340 nan 0.000 0.284 242 L C -2.082 174.747 176.870 -0.067 0.000 1.023 242 L CA -1.210 53.507 54.840 -0.205 0.000 0.810 242 L CB 3.318 45.055 42.059 -0.536 0.000 1.231 242 L HN 0.398 8.474 8.230 -0.256 0.000 0.423 243 I N 6.877 127.486 120.570 0.066 0.000 2.389 243 I HA 0.426 nan 4.170 nan 0.000 0.288 243 I C -1.521 174.694 176.117 0.163 0.000 0.999 243 I CA -1.103 60.263 61.300 0.109 0.000 1.129 243 I CB 1.860 39.907 38.000 0.078 0.000 1.288 243 I HN 0.744 9.020 8.210 0.111 0.000 0.444 244 V N 7.487 127.494 119.914 0.155 0.000 2.427 244 V HA 0.529 nan 4.120 nan 0.000 0.286 244 V C -2.018 174.265 176.094 0.315 0.000 1.034 244 V CA -1.407 61.018 62.300 0.209 0.000 0.893 244 V CB 0.781 32.675 31.823 0.119 0.000 0.982 244 V HN 0.932 9.200 8.190 0.130 0.000 0.452 245 H N 8.452 127.651 119.070 0.216 0.000 2.600 245 H HA 0.781 nan 4.556 nan 0.000 0.357 245 H C -2.102 173.315 175.328 0.148 0.000 1.106 245 H CA -2.386 53.761 56.048 0.165 0.000 1.193 245 H CB 3.329 33.212 29.762 0.202 0.000 1.594 245 H HN 1.126 9.619 8.280 0.356 0.000 0.526 246 S N 3.484 119.402 115.700 0.364 0.000 2.569 246 S HA 0.678 nan 4.470 nan 0.000 0.280 246 S C -2.133 172.576 174.600 0.183 0.000 1.111 246 S CA -1.222 57.125 58.200 0.245 0.000 0.887 246 S CB 3.085 66.405 63.200 0.200 0.000 1.095 246 S HN 0.473 8.869 8.310 0.143 0.000 0.476 247 Q N 1.898 121.749 119.800 0.085 0.000 2.374 247 Q HA 0.337 nan 4.340 nan 0.000 0.250 247 Q C -0.919 175.070 176.000 -0.018 0.000 0.918 247 Q CA -0.311 55.508 55.803 0.027 0.000 0.778 247 Q CB 3.190 31.937 28.738 0.015 0.000 1.328 247 Q HN 0.175 8.481 8.270 0.059 0.000 0.445 248 A N 7.885 130.672 122.820 -0.054 0.000 2.168 248 A HA -0.100 nan 4.320 nan 0.000 0.215 248 A C 0.441 177.959 177.584 -0.110 0.000 1.152 248 A CA 2.158 54.134 52.037 -0.101 0.000 0.716 248 A CB 0.149 19.057 19.000 -0.154 0.000 0.794 248 A HN 0.793 8.908 8.150 -0.058 0.000 0.465 249 N N -4.257 114.406 118.700 -0.063 0.000 2.166 249 N HA 0.037 nan 4.740 nan 0.000 0.222 249 N C -1.366 174.148 175.510 0.008 0.000 1.282 249 N CA 0.292 53.321 53.050 -0.035 0.000 0.890 249 N CB 3.024 41.499 38.487 -0.020 0.000 1.114 249 N HN -0.107 8.529 8.380 -0.050 -0.286 0.494 250 R N -0.982 119.520 120.500 0.004 0.000 2.707 250 R HA 0.175 nan 4.340 nan 0.000 0.272 250 R C -2.032 174.251 176.300 -0.028 0.000 1.011 250 R CA -1.292 54.819 56.100 0.017 0.000 0.893 250 R CB 2.976 33.303 30.300 0.046 0.000 1.233 250 R HN -0.509 8.007 8.270 -0.014 -0.255 0.464 251 D N 0.979 121.363 120.400 -0.025 0.000 2.382 251 D HA 0.044 nan 4.640 nan 0.000 0.240 251 D C -0.762 175.431 176.300 -0.177 0.000 1.146 251 D CA 0.474 54.385 54.000 -0.149 0.000 0.897 251 D CB 0.359 41.173 40.800 0.023 0.000 1.197 251 D HN 0.057 8.444 8.370 0.029 0.000 0.432 252 T N 0.088 114.416 114.554 -0.377 0.000 2.868 252 T HA 0.399 nan 4.350 nan 0.000 0.306 252 T C -2.607 171.870 174.700 -0.372 0.000 1.224 252 T CA -1.593 60.342 62.100 -0.275 0.000 1.012 252 T CB 2.041 70.770 68.868 -0.232 0.000 1.221 252 T HN 0.541 8.382 8.240 -0.665 0.000 0.499 253 R N 1.650 122.017 120.500 -0.222 0.000 2.547 253 R HA 0.642 nan 4.340 nan 0.000 0.280 253 R C -2.793 173.279 176.300 -0.381 0.000 1.630 253 R CA -3.274 52.721 56.100 -0.176 0.000 1.470 253 R CB 0.178 30.520 30.300 0.070 0.000 1.178 253 R HN 0.283 8.448 8.270 -0.176 0.000 0.591 254 P HA 0.111 nan 4.420 nan 0.000 0.269 254 P C -2.107 174.476 177.300 -1.194 0.000 1.209 254 P CA 0.425 62.940 63.100 -0.975 0.000 0.776 254 P CB 0.359 31.474 31.700 -0.975 0.000 0.876 255 H N 2.649 121.185 119.070 -0.889 0.000 3.042 255 H HA 0.352 nan 4.556 nan 0.000 0.345 255 H C -2.395 172.800 175.328 -0.222 0.000 1.052 255 H CA -0.451 55.271 56.048 -0.543 0.000 1.311 255 H CB 3.860 33.550 29.762 -0.120 0.000 1.810 255 H HN 0.529 8.383 8.280 -0.710 0.000 0.505 256 L N 7.196 128.198 121.223 -0.367 0.000 2.270 256 L HA 0.412 nan 4.340 nan 0.000 0.286 256 L C -1.177 175.637 176.870 -0.094 0.000 1.059 256 L CA -1.269 53.568 54.840 -0.006 0.000 0.839 256 L CB 1.326 43.365 42.059 -0.034 0.000 1.221 256 L HN 0.605 8.498 8.230 -0.561 0.000 0.431 257 I N 7.796 128.527 120.570 0.267 0.000 2.671 257 I HA -0.257 nan 4.170 nan 0.000 0.285 257 I C 0.409 176.648 176.117 0.203 0.000 1.148 257 I CA 1.897 63.389 61.300 0.320 0.000 1.386 257 I CB -1.221 36.978 38.000 0.333 0.000 1.406 257 I HN 0.883 9.308 8.210 0.359 0.000 0.540 258 G N 6.464 115.321 108.800 0.095 0.000 2.213 258 G HA2 -0.289 nan 3.960 nan 0.000 0.226 258 G HA3 -0.289 nan 3.960 nan 0.000 0.226 258 G C -1.030 173.921 174.900 0.085 0.000 0.992 258 G CA -0.395 44.727 45.100 0.036 0.000 0.632 258 G HN 0.428 8.773 8.290 0.091 0.000 0.511 259 G N -0.487 108.253 108.800 -0.100 0.000 3.257 259 G HA2 0.385 nan 3.960 nan 0.000 0.205 259 G HA3 0.385 nan 3.960 nan 0.000 0.205 259 G C -2.977 171.321 174.900 -1.004 0.000 1.234 259 G CA -0.910 43.911 45.100 -0.465 0.000 0.918 259 G HN -0.248 7.786 8.290 -0.130 0.179 0.602 260 H N -3.385 115.188 119.070 -0.829 0.000 2.918 260 H HA 0.222 nan 4.556 nan 0.000 0.303 260 H C -1.131 173.940 175.328 -0.427 0.000 1.380 260 H CA -0.588 55.240 56.048 -0.367 0.000 1.134 260 H CB 3.496 33.192 29.762 -0.110 0.000 1.842 260 H HN -0.129 6.985 8.280 -1.944 0.000 0.533 261 G N -0.756 108.025 108.800 -0.032 0.000 2.716 261 G HA2 0.196 nan 3.960 nan 0.000 0.333 261 G HA3 0.196 nan 3.960 nan 0.000 0.333 261 G C -0.862 173.937 174.900 -0.169 0.000 1.168 261 G CA -0.598 44.285 45.100 -0.361 0.000 1.064 261 G HN 0.420 8.692 8.290 0.145 0.105 0.479 262 D N 7.340 127.766 120.400 0.043 0.000 2.116 262 D HA -0.265 nan 4.640 nan 0.000 0.193 262 D C 0.229 176.238 176.300 -0.485 0.000 0.998 262 D CA 3.602 57.522 54.000 -0.134 0.000 0.836 262 D CB 0.607 41.416 40.800 0.016 0.000 0.951 262 D HN -0.220 8.306 8.370 0.260 0.000 0.449 263 Y N -4.742 115.438 120.300 -0.200 0.000 2.346 263 Y HA 0.232 nan 4.550 nan 0.000 0.332 263 Y C -2.039 173.512 175.900 -0.581 0.000 0.985 263 Y CA -0.971 56.847 58.100 -0.469 0.000 1.112 263 Y CB 2.871 40.946 38.460 -0.642 0.000 1.170 263 Y HN -0.542 7.804 8.280 0.110 0.000 0.447 264 V N 2.045 121.657 119.914 -0.503 0.000 2.483 264 V HA 0.574 nan 4.120 nan 0.000 0.297 264 V C -1.046 174.837 176.094 -0.352 0.000 1.027 264 V CA -1.058 60.960 62.300 -0.469 0.000 0.855 264 V CB 2.156 33.573 31.823 -0.676 0.000 0.995 264 V HN 1.151 8.952 8.190 -0.464 0.111 0.424 265 W N 6.796 128.086 121.300 -0.018 0.000 1.912 265 W HA 0.287 nan 4.660 nan 0.000 0.399 265 W C 0.219 176.734 176.519 -0.008 0.000 0.800 265 W CA -1.045 56.319 57.345 0.032 0.000 1.593 265 W CB -1.330 28.201 29.460 0.118 0.000 1.769 265 W HN 0.977 9.404 8.180 0.411 0.000 0.281 266 A N 3.472 126.367 122.820 0.126 0.000 1.978 266 A HA -0.332 nan 4.320 nan 0.000 0.220 266 A C 0.412 178.083 177.584 0.145 0.000 1.170 266 A CA 3.110 55.243 52.037 0.160 0.000 0.636 266 A CB -0.376 18.735 19.000 0.185 0.000 0.810 266 A HN -0.343 7.790 8.150 0.044 0.043 0.448 267 T N -8.007 106.617 114.554 0.116 0.000 3.081 267 T HA 0.067 nan 4.350 nan 0.000 0.250 267 T C 1.422 176.100 174.700 -0.036 0.000 1.100 267 T CA -1.081 61.053 62.100 0.057 0.000 1.038 267 T CB -0.400 68.500 68.868 0.055 0.000 0.962 267 T HN -0.236 8.063 8.240 0.134 0.021 0.516 268 G N 1.739 110.527 108.800 -0.020 0.000 2.184 268 G HA2 -0.484 nan 3.960 nan 0.000 0.264 268 G HA3 -0.484 nan 3.960 nan 0.000 0.264 268 G C -1.384 173.181 174.900 -0.559 0.000 0.975 268 G CA 0.990 45.955 45.100 -0.226 0.000 0.642 268 G HN 0.221 8.359 8.290 0.106 0.216 0.536 269 K N 0.737 120.934 120.400 -0.338 0.000 2.263 269 K HA 0.371 nan 4.320 nan 0.000 0.272 269 K C 0.282 176.792 176.600 -0.149 0.000 1.033 269 K CA -2.890 53.159 56.287 -0.397 0.000 0.884 269 K CB -0.164 32.219 32.500 -0.194 0.000 1.107 269 K HN -0.876 7.240 8.250 -0.112 0.067 0.460 270 F N 4.002 123.867 119.950 -0.141 0.000 2.408 270 F HA -0.347 nan 4.527 nan 0.000 0.300 270 F C 1.215 177.065 175.800 0.083 0.000 1.090 270 F CA 2.519 60.434 58.000 -0.142 0.000 1.427 270 F CB -0.007 38.826 39.000 -0.278 0.000 1.070 270 F HN -0.050 7.804 8.300 -0.743 0.000 0.549 271 N N -2.569 116.259 118.700 0.214 0.000 2.461 271 N HA -0.006 nan 4.740 nan 0.000 0.188 271 N C -0.142 175.470 175.510 0.169 0.000 1.134 271 N CA 0.653 53.807 53.050 0.174 0.000 0.878 271 N CB 0.441 39.000 38.487 0.119 0.000 0.972 271 N HN -0.048 8.376 8.380 0.128 0.032 0.456 272 T N 3.420 118.097 114.554 0.204 0.000 2.743 272 T HA 0.385 nan 4.350 nan 0.000 0.292 272 T C -2.677 172.170 174.700 0.245 0.000 0.972 272 T CA -1.598 60.607 62.100 0.176 0.000 0.967 272 T CB 0.637 69.589 68.868 0.139 0.000 0.926 272 T HN -0.520 7.681 8.240 0.236 0.181 0.459 273 P HA 0.037 nan 4.420 nan 0.000 0.263 273 P C -2.194 175.092 177.300 -0.023 0.000 1.175 273 P CA -1.143 62.014 63.100 0.096 0.000 0.761 273 P CB 0.002 31.731 31.700 0.048 0.000 0.794 274 P HA 0.019 nan 4.420 nan 0.000 0.277 274 P C -1.170 175.964 177.300 -0.278 0.000 1.240 274 P CA -0.702 62.082 63.100 -0.527 0.000 0.798 274 P CB 1.191 32.157 31.700 -1.223 0.000 0.979 275 D N 0.241 120.494 120.400 -0.245 0.000 2.358 275 D HA 0.187 nan 4.640 nan 0.000 0.244 275 D C 0.005 176.166 176.300 -0.232 0.000 1.163 275 D CA -0.318 53.583 54.000 -0.165 0.000 0.945 275 D CB 1.756 42.496 40.800 -0.100 0.000 1.152 275 D HN 0.067 8.274 8.370 -0.270 0.000 0.451 276 V N -6.416 113.375 119.914 -0.205 0.000 3.040 276 V HA 0.396 nan 4.120 nan 0.000 0.312 276 V C -0.926 175.038 176.094 -0.216 0.000 1.115 276 V CA -2.138 59.988 62.300 -0.290 0.000 0.998 276 V CB 3.327 34.943 31.823 -0.345 0.000 1.042 276 V HN -0.177 7.924 8.190 -0.149 0.000 0.433 277 D N -0.770 119.482 120.400 -0.247 0.000 2.772 277 D HA -0.357 nan 4.640 nan 0.000 0.233 277 D C 0.033 176.295 176.300 -0.063 0.000 1.143 277 D CA 1.771 55.660 54.000 -0.184 0.000 0.700 277 D CB -1.607 39.076 40.800 -0.194 0.000 1.076 277 D HN 0.103 8.171 8.370 -0.337 0.100 0.430 278 Q N -2.004 117.788 119.800 -0.013 0.000 2.332 278 Q HA 0.008 nan 4.340 nan 0.000 0.263 278 Q C 1.125 177.325 176.000 0.334 0.000 0.979 278 Q CA -0.152 55.743 55.803 0.152 0.000 0.885 278 Q CB 0.528 29.359 28.738 0.156 0.000 1.218 278 Q HN -0.277 7.921 8.270 -0.102 0.011 0.405 279 E N 3.259 123.653 120.200 0.323 0.000 2.099 279 E HA -0.101 nan 4.350 nan 0.000 0.191 279 E C -0.790 176.001 176.600 0.318 0.000 0.962 279 E CA 1.494 58.081 56.400 0.313 0.000 0.826 279 E CB 0.533 30.390 29.700 0.262 0.000 0.788 279 E HN 0.424 8.935 8.360 0.252 0.000 0.461 280 T N 0.596 115.327 114.554 0.294 0.000 2.991 280 T HA 0.333 nan 4.350 nan 0.000 0.303 280 T C -1.634 173.197 174.700 0.218 0.000 1.015 280 T CA -0.706 61.449 62.100 0.092 0.000 1.007 280 T CB 1.287 70.143 68.868 -0.020 0.000 1.034 280 T HN -0.526 7.880 8.240 0.277 0.000 0.446 281 W N 4.622 125.974 121.300 0.086 0.000 2.758 281 W HA 0.350 nan 4.660 nan 0.000 0.355 281 W C -2.286 174.327 176.519 0.156 0.000 1.223 281 W CA -2.622 54.784 57.345 0.101 0.000 1.182 281 W CB 1.490 30.994 29.460 0.074 0.000 1.464 281 W HN 0.217 7.939 8.180 -0.763 0.000 0.630 282 F N 0.187 120.261 119.950 0.206 0.000 2.547 282 F HA 0.393 nan 4.527 nan 0.000 0.316 282 F C -1.453 174.407 175.800 0.101 0.000 1.121 282 F CA -1.687 56.357 58.000 0.072 0.000 0.911 282 F CB 3.378 42.409 39.000 0.052 0.000 1.179 282 F HN -0.314 8.298 8.300 0.519 0.000 0.443 283 I N 7.143 127.333 120.570 -0.634 0.000 2.411 283 I HA 0.447 nan 4.170 nan 0.000 0.284 283 I C -2.252 173.471 176.117 -0.656 0.000 1.012 283 I CA -3.408 57.649 61.300 -0.404 0.000 1.119 283 I CB 3.075 40.943 38.000 -0.220 0.000 1.261 283 I HN 0.805 8.469 8.210 -0.910 0.000 0.448 284 P HA 0.218 nan 4.420 nan 0.000 0.274 284 P C -0.251 176.984 177.300 -0.108 0.000 1.231 284 P CA -0.834 62.139 63.100 -0.211 0.000 0.790 284 P CB 0.534 32.274 31.700 0.068 0.000 0.951 285 G N -1.190 107.577 108.800 -0.055 0.000 2.353 285 G HA2 -0.421 nan 3.960 nan 0.000 0.239 285 G HA3 -0.421 nan 3.960 nan 0.000 0.239 285 G C 0.143 175.061 174.900 0.029 0.000 1.295 285 G CA 0.115 45.205 45.100 -0.016 0.000 0.884 285 G HN -0.000 8.598 8.290 -0.028 -0.325 0.537 286 G N 1.610 110.434 108.800 0.040 0.000 2.141 286 G HA2 -0.477 nan 3.960 nan 0.000 0.231 286 G HA3 -0.477 nan 3.960 nan 0.000 0.231 286 G C -1.768 173.251 174.900 0.199 0.000 0.984 286 G CA 0.023 45.208 45.100 0.142 0.000 0.660 286 G HN 0.482 8.604 8.290 0.005 0.172 0.525 287 A N -2.599 120.276 122.820 0.091 0.000 2.569 287 A HA 0.716 nan 4.320 nan 0.000 0.290 287 A C -2.777 174.828 177.584 0.034 0.000 1.136 287 A CA -1.414 50.673 52.037 0.084 0.000 0.710 287 A CB 3.245 22.277 19.000 0.053 0.000 1.303 287 A HN -0.685 7.451 8.150 0.038 0.037 0.413 288 A N -2.000 120.825 122.820 0.009 0.000 2.374 288 A HA 1.012 nan 4.320 nan 0.000 0.317 288 A C -1.788 175.796 177.584 0.001 0.000 1.094 288 A CA -1.981 50.067 52.037 0.019 0.000 0.765 288 A CB 2.600 21.585 19.000 -0.024 0.000 1.268 288 A HN 0.371 8.509 8.150 -0.019 0.000 0.438 289 G N -2.200 106.655 108.800 0.091 0.000 2.605 289 G HA2 0.671 nan 3.960 nan 0.000 0.296 289 G HA3 0.671 nan 3.960 nan 0.000 0.296 289 G C -3.070 171.954 174.900 0.206 0.000 1.304 289 G CA -1.406 43.775 45.100 0.135 0.000 0.941 289 G HN 0.531 8.916 8.290 0.159 0.000 0.475 290 A N -1.573 121.403 122.820 0.261 0.000 2.422 290 A HA 1.063 nan 4.320 nan 0.000 0.302 290 A C -2.876 174.931 177.584 0.370 0.000 1.041 290 A CA -1.510 50.724 52.037 0.328 0.000 0.708 290 A CB 3.295 22.491 19.000 0.327 0.000 1.257 290 A HN 0.035 8.355 8.150 0.283 0.000 0.414 291 A N 1.924 124.905 122.820 0.269 0.000 2.393 291 A HA 0.986 nan 4.320 nan 0.000 0.306 291 A C -2.902 174.840 177.584 0.264 0.000 1.050 291 A CA -1.847 50.237 52.037 0.079 0.000 0.724 291 A CB 3.040 21.874 19.000 -0.276 0.000 1.248 291 A HN 0.729 9.046 8.150 0.278 0.000 0.424 292 F N 4.968 125.004 119.950 0.143 0.000 2.458 292 F HA 0.869 nan 4.527 nan 0.000 0.336 292 F C -2.711 173.205 175.800 0.192 0.000 1.114 292 F CA -1.849 56.281 58.000 0.218 0.000 0.987 292 F CB 3.653 42.849 39.000 0.327 0.000 1.130 292 F HN 0.603 9.091 8.300 0.314 0.000 0.458 293 Y N 7.869 128.142 120.300 -0.044 0.000 2.479 293 Y HA 0.354 nan 4.550 nan 0.000 0.338 293 Y C -2.669 173.095 175.900 -0.227 0.000 1.055 293 Y CA -1.041 56.985 58.100 -0.123 0.000 1.023 293 Y CB 4.291 42.539 38.460 -0.353 0.000 1.287 293 Y HN 0.624 8.781 8.280 -0.205 0.000 0.447 294 T N 9.179 123.278 114.554 -0.758 0.000 2.770 294 T HA 0.392 nan 4.350 nan 0.000 0.297 294 T C -0.741 173.391 174.700 -0.947 0.000 0.997 294 T CA -0.536 61.227 62.100 -0.560 0.000 0.949 294 T CB -0.087 68.648 68.868 -0.222 0.000 0.941 294 T HN -0.109 7.908 8.240 -0.812 -0.264 0.457 295 F N 7.356 126.980 119.950 -0.543 0.000 2.572 295 F HA -0.115 nan 4.527 nan 0.000 0.370 295 F C 0.941 176.627 175.800 -0.189 0.000 1.103 295 F CA 1.001 58.804 58.000 -0.328 0.000 1.286 295 F CB 0.634 39.544 39.000 -0.151 0.000 1.105 295 F HN 0.037 8.304 8.300 -0.055 0.000 0.583 296 Q N 1.252 121.097 119.800 0.076 0.000 2.211 296 Q HA 0.222 nan 4.340 nan 0.000 0.242 296 Q C -0.166 175.867 176.000 0.055 0.000 0.825 296 Q CA -0.342 55.481 55.803 0.033 0.000 0.951 296 Q CB 1.701 30.427 28.738 -0.019 0.000 1.130 296 Q HN 0.618 8.990 8.270 0.169 0.000 0.496 297 Q N -1.531 118.391 119.800 0.203 0.000 2.372 297 Q HA 0.594 nan 4.340 nan 0.000 0.273 297 Q C -2.646 173.578 176.000 0.375 0.000 1.078 297 Q CA -2.973 52.913 55.803 0.138 0.000 0.806 297 Q CB 2.864 31.605 28.738 0.006 0.000 1.332 297 Q HN -0.791 7.714 8.270 0.392 0.000 0.435 298 P HA 0.477 nan 4.420 nan 0.000 0.281 298 P C -0.636 176.895 177.300 0.384 0.000 1.281 298 P CA -1.162 62.146 63.100 0.346 0.000 0.811 298 P CB 1.368 33.234 31.700 0.278 0.000 1.154 299 G N -2.074 106.900 108.800 0.290 0.000 2.422 299 G HA2 -0.233 nan 3.960 nan 0.000 0.607 299 G HA3 -0.233 nan 3.960 nan 0.000 0.607 299 G C -2.490 172.534 174.900 0.206 0.000 1.270 299 G CA -0.737 44.478 45.100 0.192 0.000 0.992 299 G HN 0.179 8.518 8.290 0.253 0.104 0.499 300 I N -2.390 118.230 120.570 0.083 0.000 2.472 300 I HA 0.708 nan 4.170 nan 0.000 0.290 300 I C -1.310 174.847 176.117 0.066 0.000 1.016 300 I CA -0.621 60.747 61.300 0.113 0.000 1.348 300 I CB 0.979 38.958 38.000 -0.035 0.000 1.417 300 I HN -0.049 8.172 8.210 0.018 0.000 0.521 301 Y N 4.317 124.745 120.300 0.212 0.000 2.499 301 Y HA 0.353 nan 4.550 nan 0.000 0.347 301 Y C -1.501 174.612 175.900 0.356 0.000 0.987 301 Y CA -1.593 56.684 58.100 0.295 0.000 1.044 301 Y CB 4.114 42.815 38.460 0.402 0.000 1.245 301 Y HN 0.517 9.121 8.280 0.540 0.000 0.461 302 A N 1.184 124.313 122.820 0.514 0.000 2.318 302 A HA 0.488 nan 4.320 nan 0.000 0.324 302 A C -2.734 175.179 177.584 0.548 0.000 1.170 302 A CA -1.919 50.452 52.037 0.556 0.000 0.810 302 A CB 2.241 21.531 19.000 0.484 0.000 1.198 302 A HN 0.694 9.110 8.150 0.444 0.000 0.484 303 Y N 6.245 126.802 120.300 0.429 0.000 2.342 303 Y HA 0.602 nan 4.550 nan 0.000 0.338 303 Y C -2.324 173.786 175.900 0.350 0.000 0.965 303 Y CA -1.255 57.065 58.100 0.366 0.000 1.159 303 Y CB 1.535 40.247 38.460 0.420 0.000 1.157 303 Y HN 0.450 8.992 8.280 0.638 0.120 0.486 304 V N 2.018 121.860 119.914 -0.120 0.000 3.160 304 V HA 0.681 nan 4.120 nan 0.000 0.310 304 V C -2.683 173.297 176.094 -0.190 0.000 1.181 304 V CA -3.687 58.541 62.300 -0.120 0.000 1.047 304 V CB 4.187 35.865 31.823 -0.241 0.000 1.068 304 V HN 0.907 8.980 8.190 -0.196 0.000 0.441 305 N N 0.843 119.469 118.700 -0.124 0.000 2.408 305 N HA 0.112 nan 4.740 nan 0.000 0.257 305 N C -0.041 175.374 175.510 -0.157 0.000 1.064 305 N CA -0.451 52.530 53.050 -0.114 0.000 0.952 305 N CB 0.652 39.092 38.487 -0.079 0.000 1.093 305 N HN -0.241 8.011 8.380 -0.213 0.000 0.490 306 H N 5.507 124.468 119.070 -0.182 0.000 2.574 306 H HA -0.177 nan 4.556 nan 0.000 0.277 306 H C -0.131 175.136 175.328 -0.103 0.000 1.058 306 H CA 1.160 57.116 56.048 -0.153 0.000 1.171 306 H CB -0.081 29.566 29.762 -0.192 0.000 1.304 306 H HN 0.651 8.792 8.280 -0.042 0.113 0.620 307 N N 1.126 119.820 118.700 -0.010 0.000 2.469 307 N HA 0.021 nan 4.740 nan 0.000 0.239 307 N C 0.303 175.762 175.510 -0.085 0.000 1.053 307 N CA -1.302 51.748 53.050 -0.001 0.000 0.937 307 N CB -0.219 38.263 38.487 -0.009 0.000 1.163 307 N HN -0.352 8.249 8.380 -0.051 -0.252 0.509 308 L N 4.763 125.941 121.223 -0.075 0.000 2.261 308 L HA -0.351 nan 4.340 nan 0.000 0.216 308 L C 1.564 178.436 176.870 0.003 0.000 1.114 308 L CA 2.725 57.535 54.840 -0.050 0.000 0.777 308 L CB -0.201 41.871 42.059 0.022 0.000 0.910 308 L HN 0.276 8.497 8.230 -0.015 0.000 0.440 309 I N -1.170 119.387 120.570 -0.021 0.000 2.286 309 I HA -0.531 nan 4.170 nan 0.000 0.245 309 I C 1.662 177.731 176.117 -0.080 0.000 1.104 309 I CA 3.993 65.280 61.300 -0.022 0.000 1.397 309 I CB -0.425 37.564 38.000 -0.019 0.000 1.072 309 I HN -0.182 8.175 8.210 -0.023 -0.161 0.417 310 E N -0.582 119.550 120.200 -0.115 0.000 2.072 310 E HA -0.368 nan 4.350 nan 0.000 0.191 310 E C 2.535 178.968 176.600 -0.277 0.000 0.985 310 E CA 3.203 59.504 56.400 -0.164 0.000 0.801 310 E CB -0.282 29.335 29.700 -0.139 0.000 0.750 310 E HN -0.653 7.800 8.360 -0.093 -0.149 0.452 311 A N -0.459 122.137 122.820 -0.373 0.000 1.858 311 A HA -0.167 nan 4.320 nan 0.000 0.216 311 A C 1.918 179.010 177.584 -0.819 0.000 1.190 311 A CA 2.890 54.510 52.037 -0.695 0.000 0.617 311 A CB -0.213 18.232 19.000 -0.924 0.000 0.827 311 A HN -0.037 7.936 8.150 -0.295 0.000 0.443 312 F N -5.508 114.356 119.950 -0.143 0.000 2.721 312 F HA 0.072 nan 4.527 nan 0.000 0.301 312 F C 1.221 176.962 175.800 -0.098 0.000 1.096 312 F CA 1.607 59.540 58.000 -0.111 0.000 1.308 312 F CB 1.022 39.968 39.000 -0.091 0.000 1.086 312 F HN -0.239 7.808 8.300 -0.245 0.107 0.587 313 E N -1.400 118.797 120.200 -0.006 0.000 2.306 313 E HA 0.089 nan 4.350 nan 0.000 0.201 313 E C 1.063 177.604 176.600 -0.098 0.000 0.874 313 E CA 0.628 57.009 56.400 -0.031 0.000 0.972 313 E CB 1.061 30.745 29.700 -0.026 0.000 0.957 313 E HN -0.148 8.175 8.360 -0.062 0.000 0.492 314 L N -3.107 118.031 121.223 -0.143 0.000 2.477 314 L HA 0.125 nan 4.340 nan 0.000 0.220 314 L C 0.823 177.580 176.870 -0.188 0.000 1.106 314 L CA -0.258 54.476 54.840 -0.177 0.000 0.851 314 L CB 1.110 43.072 42.059 -0.161 0.000 0.994 314 L HN -0.210 7.932 8.230 -0.148 0.000 0.462 315 G N -3.213 105.443 108.800 -0.240 0.000 2.205 315 G HA2 -0.279 nan 3.960 nan 0.000 0.180 315 G HA3 -0.279 nan 3.960 nan 0.000 0.180 315 G C -1.059 173.542 174.900 -0.499 0.000 1.004 315 G CA -0.175 44.759 45.100 -0.277 0.000 0.670 315 G HN -0.379 7.754 8.290 -0.263 0.000 0.496 316 A N 1.857 124.295 122.820 -0.638 0.000 3.091 316 A HA 0.247 nan 4.320 nan 0.000 0.264 316 A C -2.484 174.422 177.584 -1.129 0.000 1.673 316 A CA -0.851 50.507 52.037 -1.132 0.000 1.362 316 A CB -1.271 17.288 19.000 -0.736 0.000 1.137 316 A HN -0.360 7.495 8.150 -0.492 0.000 0.617 317 A N 0.764 123.015 122.820 -0.947 0.000 2.459 317 A HA 0.841 nan 4.320 nan 0.000 0.296 317 A C -2.726 174.775 177.584 -0.138 0.000 1.039 317 A CA -0.551 51.230 52.037 -0.428 0.000 0.698 317 A CB 3.135 21.845 19.000 -0.483 0.000 1.261 317 A HN -0.405 7.147 8.150 -0.910 0.052 0.405 318 A N 1.796 124.744 122.820 0.214 0.000 2.435 318 A HA 0.973 nan 4.320 nan 0.000 0.296 318 A C -1.866 175.832 177.584 0.190 0.000 1.147 318 A CA -1.864 50.265 52.037 0.153 0.000 0.775 318 A CB 3.098 22.288 19.000 0.316 0.000 1.340 318 A HN 0.893 9.154 8.150 0.359 0.105 0.427 319 H N -2.794 116.327 119.070 0.086 0.000 2.747 319 H HA 0.709 nan 4.556 nan 0.000 0.371 319 H C -1.780 173.539 175.328 -0.015 0.000 1.161 319 H CA -2.694 53.435 56.048 0.134 0.000 1.167 319 H CB 4.641 34.461 29.762 0.096 0.000 1.732 319 H HN 0.471 8.721 8.280 -0.049 0.000 0.544 320 F N -0.443 119.668 119.950 0.268 0.000 2.529 320 F HA 0.405 nan 4.527 nan 0.000 0.320 320 F C -1.557 174.325 175.800 0.138 0.000 1.118 320 F CA -1.099 56.964 58.000 0.105 0.000 0.915 320 F CB 3.830 42.861 39.000 0.051 0.000 1.161 320 F HN 0.519 9.081 8.300 0.596 0.096 0.445 321 K N 3.860 124.381 120.400 0.202 0.000 2.339 321 K HA 0.629 nan 4.320 nan 0.000 0.264 321 K C -1.666 174.999 176.600 0.108 0.000 0.986 321 K CA -0.846 55.535 56.287 0.156 0.000 0.866 321 K CB 1.373 33.928 32.500 0.093 0.000 1.103 321 K HN 0.753 9.066 8.250 0.105 0.000 0.441 322 V N 5.750 125.743 119.914 0.131 0.000 2.448 322 V HA 0.624 nan 4.120 nan 0.000 0.295 322 V C -0.417 175.736 176.094 0.098 0.000 1.025 322 V CA -1.616 60.704 62.300 0.033 0.000 0.859 322 V CB 2.136 33.935 31.823 -0.039 0.000 0.988 322 V HN 0.258 8.581 8.190 0.220 0.000 0.431 323 T N 4.471 119.063 114.554 0.063 0.000 2.918 323 T HA 0.605 nan 4.350 nan 0.000 0.283 323 T C -0.612 174.142 174.700 0.090 0.000 1.001 323 T CA -1.945 60.203 62.100 0.080 0.000 1.041 323 T CB 1.505 70.409 68.868 0.060 0.000 1.028 323 T HN 0.368 8.624 8.240 0.027 0.000 0.511 324 G N -1.007 107.853 108.800 0.101 0.000 2.346 324 G HA2 -0.157 nan 3.960 nan 0.000 0.294 324 G HA3 -0.157 nan 3.960 nan 0.000 0.294 324 G C -2.427 172.551 174.900 0.130 0.000 1.294 324 G CA -0.465 44.696 45.100 0.102 0.000 0.962 324 G HN -0.124 8.226 8.290 0.100 0.000 0.508 325 E N -0.005 120.267 120.200 0.120 0.000 2.216 325 E HA 0.147 nan 4.350 nan 0.000 0.279 325 E C -0.892 175.817 176.600 0.181 0.000 0.997 325 E CA -1.437 55.051 56.400 0.146 0.000 0.817 325 E CB 1.052 30.813 29.700 0.102 0.000 1.096 325 E HN 0.028 8.445 8.360 0.095 0.000 0.393 326 W N 3.640 124.975 121.300 0.058 0.000 2.210 326 W HA -0.182 nan 4.660 nan 0.000 0.330 326 W C -1.305 175.248 176.519 0.056 0.000 1.334 326 W CA -0.146 57.235 57.345 0.061 0.000 1.227 326 W CB 0.913 30.401 29.460 0.047 0.000 1.178 326 W HN 0.068 8.466 8.180 0.363 0.000 0.560 327 N N 8.350 126.645 118.700 -0.675 0.000 2.527 327 N HA 0.144 nan 4.740 nan 0.000 0.236 327 N C -0.140 175.072 175.510 -0.496 0.000 0.999 327 N CA -0.895 51.894 53.050 -0.435 0.000 0.935 327 N CB 0.915 39.188 38.487 -0.357 0.000 1.132 327 N HN 0.246 8.316 8.380 -1.159 -0.385 0.511 328 D N 6.676 127.036 120.400 -0.067 0.000 2.312 328 D HA -0.179 nan 4.640 nan 0.000 0.211 328 D C 0.574 176.907 176.300 0.055 0.000 0.964 328 D CA 2.492 56.576 54.000 0.139 0.000 0.877 328 D CB 0.080 41.013 40.800 0.222 0.000 0.924 328 D HN 0.630 9.010 8.370 0.018 0.000 0.515 329 D N -0.276 120.117 120.400 -0.012 0.000 2.097 329 D HA -0.106 nan 4.640 nan 0.000 0.197 329 D C 1.503 177.790 176.300 -0.021 0.000 0.984 329 D CA 1.968 55.964 54.000 -0.007 0.000 0.826 329 D CB 0.473 41.262 40.800 -0.019 0.000 0.973 329 D HN -0.457 8.001 8.370 -0.041 -0.113 0.460 330 L N -2.533 118.640 121.223 -0.082 0.000 2.046 330 L HA -0.257 nan 4.340 nan 0.000 0.208 330 L C 0.770 177.622 176.870 -0.031 0.000 1.077 330 L CA 1.500 56.292 54.840 -0.079 0.000 0.747 330 L CB 0.845 42.812 42.059 -0.154 0.000 0.896 330 L HN -0.469 7.976 8.230 -0.132 -0.294 0.432 331 M N -4.667 114.919 119.600 -0.023 0.000 2.365 331 M HA 0.134 nan 4.480 nan 0.000 0.288 331 M C -2.634 173.898 176.300 0.388 0.000 1.152 331 M CA 0.523 55.922 55.300 0.165 0.000 0.948 331 M CB 3.657 36.393 32.600 0.226 0.000 1.729 331 M HN -0.642 7.577 8.290 -0.119 0.000 0.487 332 T N 3.371 118.110 114.554 0.308 0.000 2.982 332 T HA 0.190 nan 4.350 nan 0.000 0.321 332 T C -1.026 173.764 174.700 0.151 0.000 1.229 332 T CA -0.295 61.977 62.100 0.285 0.000 1.044 332 T CB 2.093 71.091 68.868 0.217 0.000 1.184 332 T HN 0.074 8.443 8.240 0.216 0.000 0.477 333 S N 5.771 121.520 115.700 0.082 0.000 2.411 333 S HA 0.180 nan 4.470 nan 0.000 0.304 333 S C 1.006 175.624 174.600 0.029 0.000 1.098 333 S CA -0.651 57.567 58.200 0.031 0.000 1.068 333 S CB 0.108 63.292 63.200 -0.026 0.000 1.032 333 S HN 0.379 8.726 8.310 0.061 0.000 0.511 334 V N 6.876 126.812 119.914 0.037 0.000 2.427 334 V HA -0.149 nan 4.120 nan 0.000 0.248 334 V C 0.159 176.263 176.094 0.016 0.000 1.051 334 V CA 1.214 63.532 62.300 0.030 0.000 1.048 334 V CB 0.190 32.032 31.823 0.032 0.000 0.666 334 V HN 0.315 8.531 8.190 0.043 0.000 0.456 335 L N -1.494 119.735 121.223 0.010 0.000 2.491 335 L HA 0.244 nan 4.340 nan 0.000 0.267 335 L C -1.276 175.590 176.870 -0.006 0.000 0.971 335 L CA -0.315 54.526 54.840 0.002 0.000 0.857 335 L CB 2.234 44.295 42.059 0.004 0.000 1.226 335 L HN -0.664 7.563 8.230 0.013 0.011 0.408 336 A N 6.122 128.933 122.820 -0.014 0.000 2.425 336 A HA 0.199 nan 4.320 nan 0.000 0.242 336 A C -1.523 176.049 177.584 -0.020 0.000 1.077 336 A CA -1.574 50.448 52.037 -0.024 0.000 0.781 336 A CB -0.606 18.374 19.000 -0.033 0.000 1.020 336 A HN 0.136 8.277 8.150 -0.014 0.000 0.494 337 P HA -0.103 nan 4.420 nan 0.000 0.255 337 P C -1.708 175.581 177.300 -0.018 0.000 1.161 337 P CA 0.941 64.029 63.100 -0.019 0.000 0.768 337 P CB -0.142 31.544 31.700 -0.024 0.000 0.746 338 S N 1.860 117.552 115.700 -0.014 0.000 2.688 338 S HA 0.246 nan 4.470 nan 0.000 0.275 338 S C -0.404 174.190 174.600 -0.010 0.000 1.175 338 S CA -0.962 57.231 58.200 -0.012 0.000 0.818 338 S CB 1.398 64.592 63.200 -0.011 0.000 1.157 338 S HN -0.236 8.067 8.310 -0.012 0.000 0.482 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 nan 3.960 nan 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 8.285 8.290 -0.009 0.000 0.925