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 2qhx_1_C DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXXXXXA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVXXXXX XXXEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.929 176.094 -0.275 0.000 1.182 6 V CA 0.000 62.161 62.300 -0.232 0.000 1.235 6 V CB 0.000 31.685 31.823 -0.230 0.000 1.184 7 P HA 0.505 nan 4.420 nan 0.000 0.274 7 P C -1.010 176.172 177.300 -0.196 0.000 1.237 7 P CA -0.197 62.718 63.100 -0.309 0.000 0.793 7 P CB 1.647 33.039 31.700 -0.513 0.000 0.977 8 V N 0.944 120.847 119.914 -0.018 0.000 2.604 8 V HA 0.643 4.763 4.120 -0.000 0.000 0.305 8 V C 0.046 176.241 176.094 0.168 0.000 1.043 8 V CA -0.722 61.568 62.300 -0.017 0.000 0.888 8 V CB 1.569 33.351 31.823 -0.069 0.000 0.995 8 V HN 0.828 nan 8.190 nan 0.000 0.429 9 A N 4.568 127.451 122.820 0.104 0.000 2.331 9 A HA 0.857 5.176 4.320 -0.000 0.000 0.320 9 A C -1.188 176.450 177.584 0.090 0.000 1.138 9 A CA -0.545 51.516 52.037 0.039 0.000 0.790 9 A CB 1.341 20.226 19.000 -0.192 0.000 1.206 9 A HN 0.827 nan 8.150 nan 0.000 0.470 10 L N 3.604 124.902 121.223 0.125 0.000 2.272 10 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 10 L C -1.034 175.887 176.870 0.084 0.000 1.032 10 L CA -0.122 54.803 54.840 0.141 0.000 0.810 10 L CB 1.395 43.565 42.059 0.185 0.000 1.205 10 L HN 0.369 nan 8.230 nan 0.000 0.422 11 V N 4.118 124.089 119.914 0.096 0.000 2.350 11 V HA 0.437 4.557 4.120 -0.000 0.000 0.285 11 V C 0.311 176.481 176.094 0.128 0.000 1.014 11 V CA -0.419 61.926 62.300 0.075 0.000 0.831 11 V CB 1.555 33.414 31.823 0.059 0.000 1.000 11 V HN 0.881 nan 8.190 nan 0.000 0.433 12 T N 0.952 115.559 114.554 0.087 0.000 2.910 12 T HA 0.526 4.875 4.350 -0.000 0.000 0.293 12 T C 0.990 175.822 174.700 0.220 0.000 1.015 12 T CA 0.367 62.534 62.100 0.113 0.000 1.094 12 T CB 1.327 70.125 68.868 -0.116 0.000 0.968 12 T HN 1.921 nan 8.240 nan 0.000 0.521 13 G N 1.328 110.404 108.800 0.459 0.000 2.350 13 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.298 13 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.298 13 G C 0.695 175.707 174.900 0.186 0.000 1.037 13 G CA -0.009 45.269 45.100 0.296 0.000 1.074 13 G HN 1.531 nan 8.290 nan 0.000 0.511 14 A N -0.779 122.152 122.820 0.186 0.000 2.275 14 A HA 0.676 4.996 4.320 -0.000 0.000 0.212 14 A C 2.479 180.114 177.584 0.086 0.000 1.201 14 A CA 1.375 53.485 52.037 0.123 0.000 0.843 14 A CB -0.169 18.908 19.000 0.129 0.000 0.873 14 A HN 1.796 nan 8.150 nan 0.000 0.492 15 A N 0.687 123.560 122.820 0.088 0.000 1.902 15 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 15 A C 1.307 178.904 177.584 0.023 0.000 1.181 15 A CA 1.586 53.646 52.037 0.039 0.000 0.623 15 A CB -0.144 18.873 19.000 0.029 0.000 0.818 15 A HN 0.631 nan 8.150 nan 0.000 0.443 16 K N -3.507 116.915 120.400 0.037 0.000 2.430 16 K HA 0.642 4.962 4.320 -0.000 0.000 0.268 16 K C 0.011 176.629 176.600 0.028 0.000 1.043 16 K CA -0.824 55.478 56.287 0.025 0.000 0.899 16 K CB 1.408 33.921 32.500 0.021 0.000 1.472 16 K HN 0.132 nan 8.250 nan 0.000 0.451 17 R N -0.773 119.738 120.500 0.019 0.000 3.853 17 R HA -0.286 4.054 4.340 -0.000 0.000 0.440 17 R C 1.647 177.955 176.300 0.015 0.000 0.241 17 R CA 1.690 57.799 56.100 0.015 0.000 1.395 17 R CB -1.883 28.427 30.300 0.017 0.000 0.984 17 R HN 0.611 nan 8.270 nan 0.000 0.570 18 L N 0.126 121.357 121.223 0.013 0.000 2.056 18 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 18 L C 2.602 179.483 176.870 0.019 0.000 1.078 18 L CA 1.743 56.590 54.840 0.011 0.000 0.749 18 L CB -0.835 41.225 42.059 0.003 0.000 0.901 18 L HN 0.845 nan 8.230 nan 0.000 0.433 19 G N 0.152 108.971 108.800 0.032 0.000 2.440 19 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 19 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 19 G C 1.745 176.668 174.900 0.039 0.000 1.154 19 G CA 0.898 46.024 45.100 0.044 0.000 0.767 19 G HN 0.294 nan 8.290 nan 0.000 0.552 20 R N 0.161 120.681 120.500 0.033 0.000 2.073 20 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 20 R C 2.657 178.967 176.300 0.016 0.000 1.134 20 R CA 1.853 57.966 56.100 0.023 0.000 0.952 20 R CB -0.589 29.720 30.300 0.014 0.000 0.850 20 R HN 0.318 nan 8.270 nan 0.000 0.433 21 S N 0.062 115.771 115.700 0.015 0.000 2.382 21 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 21 S C 1.886 176.495 174.600 0.016 0.000 1.027 21 S CA 1.298 59.507 58.200 0.014 0.000 0.991 21 S CB -0.181 63.026 63.200 0.011 0.000 0.823 21 S HN 0.379 nan 8.310 nan 0.000 0.469 22 I N 1.378 121.956 120.570 0.012 0.000 2.202 22 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 22 I C 2.753 178.870 176.117 0.000 0.000 1.091 22 I CA 1.110 62.411 61.300 0.002 0.000 1.368 22 I CB -0.512 37.486 38.000 -0.004 0.000 1.058 22 I HN 0.341 nan 8.210 nan 0.000 0.410 23 A N 0.451 123.280 122.820 0.015 0.000 1.908 23 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 23 A C 2.213 179.828 177.584 0.052 0.000 1.181 23 A CA 1.880 53.934 52.037 0.029 0.000 0.627 23 A CB -0.631 18.392 19.000 0.038 0.000 0.818 23 A HN 0.450 nan 8.150 nan 0.000 0.445 24 E N -0.818 119.405 120.200 0.037 0.000 2.072 24 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 24 E C 2.181 178.834 176.600 0.088 0.000 0.985 24 E CA 0.769 57.200 56.400 0.051 0.000 0.801 24 E CB -0.388 29.325 29.700 0.022 0.000 0.750 24 E HN 0.607 nan 8.360 nan 0.000 0.452 25 G N 1.161 109.995 108.800 0.056 0.000 2.418 25 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 25 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 25 G C 1.572 176.512 174.900 0.067 0.000 1.158 25 G CA 0.523 45.656 45.100 0.055 0.000 0.771 25 G HN 0.081 nan 8.290 nan 0.000 0.545 26 L N -0.597 120.645 121.223 0.031 0.000 2.056 26 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 26 L C 2.671 179.647 176.870 0.175 0.000 1.078 26 L CA 1.190 56.029 54.840 -0.001 0.000 0.749 26 L CB -0.501 41.416 42.059 -0.237 0.000 0.901 26 L HN 0.303 nan 8.230 nan 0.000 0.433 27 H N 0.401 119.508 119.070 0.063 0.000 2.387 27 H HA -0.133 4.422 4.556 -0.000 0.000 0.299 27 H C 2.031 177.396 175.328 0.062 0.000 1.090 27 H CA 1.478 57.567 56.048 0.068 0.000 1.332 27 H CB 0.387 30.171 29.762 0.036 0.000 1.386 27 H HN 0.333 nan 8.280 nan 0.000 0.516 28 A N 0.777 123.690 122.820 0.155 0.000 2.121 28 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 28 A C 1.967 179.573 177.584 0.037 0.000 1.154 28 A CA 1.057 53.150 52.037 0.092 0.000 0.679 28 A CB -0.039 19.019 19.000 0.097 0.000 0.795 28 A HN 0.375 nan 8.150 nan 0.000 0.458 29 E N -1.461 118.780 120.200 0.069 0.000 2.479 29 E HA 0.214 4.563 4.350 -0.000 0.000 0.193 29 E C 1.176 177.752 176.600 -0.039 0.000 1.049 29 E CA 0.686 57.124 56.400 0.063 0.000 0.870 29 E CB 0.244 30.051 29.700 0.178 0.000 0.944 29 E HN 0.746 nan 8.360 nan 0.000 0.492 30 G N 0.783 109.519 108.800 -0.106 0.000 2.184 30 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 30 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 30 G C -0.100 174.622 174.900 -0.297 0.000 0.995 30 G CA -0.422 44.537 45.100 -0.235 0.000 0.651 30 G HN 0.202 nan 8.290 nan 0.000 0.511 31 Y N 1.603 121.766 120.300 -0.228 0.000 2.511 31 Y HA 0.464 5.014 4.550 -0.000 0.000 0.332 31 Y C 1.156 176.875 175.900 -0.301 0.000 1.177 31 Y CA 0.540 58.502 58.100 -0.230 0.000 1.422 31 Y CB 0.889 39.265 38.460 -0.139 0.000 1.271 31 Y HN 0.454 nan 8.280 nan 0.000 0.550 32 A N 3.239 125.881 122.820 -0.297 0.000 2.388 32 A HA 0.584 4.904 4.320 -0.000 0.000 0.257 32 A C -0.842 176.509 177.584 -0.389 0.000 1.095 32 A CA -0.497 51.209 52.037 -0.553 0.000 0.791 32 A CB 0.236 18.369 19.000 -1.445 0.000 1.029 32 A HN 0.529 nan 8.150 nan 0.000 0.489 33 V N 1.849 121.675 119.914 -0.146 0.000 2.531 33 V HA 0.305 4.424 4.120 -0.000 0.000 0.301 33 V C -0.235 176.012 176.094 0.255 0.000 1.034 33 V CA -0.730 61.609 62.300 0.066 0.000 0.865 33 V CB 1.375 33.271 31.823 0.120 0.000 0.995 33 V HN 1.042 nan 8.190 nan 0.000 0.424 34 C N 7.342 126.818 119.300 0.292 0.000 2.281 34 C HA 0.596 5.056 4.460 -0.000 0.000 0.336 34 C C 0.143 175.264 174.990 0.219 0.000 1.217 34 C CA -0.560 58.649 59.018 0.318 0.000 1.730 34 C CB -1.315 26.622 27.740 0.327 0.000 2.338 34 C HN 0.806 nan 8.230 nan 0.000 0.521 35 L N 8.073 129.416 121.223 0.200 0.000 2.282 35 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 35 L C 0.900 177.911 176.870 0.236 0.000 1.075 35 L CA -0.059 54.893 54.840 0.188 0.000 0.839 35 L CB -0.154 41.992 42.059 0.144 0.000 1.219 35 L HN 0.726 nan 8.230 nan 0.000 0.434 36 H N 4.678 123.836 119.070 0.148 0.000 2.652 36 H HA 0.245 4.801 4.556 -0.000 0.000 0.349 36 H C -1.312 174.141 175.328 0.208 0.000 1.099 36 H CA -0.111 56.010 56.048 0.121 0.000 1.417 36 H CB 1.069 30.870 29.762 0.065 0.000 1.457 36 H HN 0.558 nan 8.280 nan 0.000 0.568 37 Y N 1.970 121.791 120.300 -0.798 0.000 2.588 37 Y HA 0.265 4.814 4.550 -0.000 0.000 0.343 37 Y C 0.161 175.749 175.900 -0.520 0.000 1.065 37 Y CA -0.958 56.838 58.100 -0.507 0.000 1.038 37 Y CB 1.111 39.464 38.460 -0.178 0.000 1.297 37 Y HN 0.704 nan 8.280 nan 0.000 0.467 38 H N 1.011 119.996 119.070 -0.142 0.000 2.336 38 H HA 0.402 4.958 4.556 -0.000 0.000 0.307 38 H C 0.873 176.274 175.328 0.122 0.000 1.056 38 H CA 0.187 56.201 56.048 -0.057 0.000 1.471 38 H CB 0.676 30.485 29.762 0.078 0.000 1.502 38 H HN 0.766 nan 8.280 nan 0.000 0.630 39 R N 0.194 120.694 120.500 0.000 0.000 2.307 39 R HA 0.202 4.542 4.340 -0.000 0.000 0.200 39 R C 0.354 176.680 176.300 0.043 0.000 0.893 39 R CA 0.104 56.158 56.100 -0.077 0.000 1.042 39 R CB 0.792 30.990 30.300 -0.171 0.000 1.059 39 R HN 0.014 nan 8.270 nan 0.000 0.530 40 S N 1.533 117.290 115.700 0.095 0.000 3.812 40 S HA 0.242 4.712 4.470 -0.000 0.000 0.195 40 S C 0.950 175.399 174.600 -0.251 0.000 1.460 40 S CA -0.286 57.899 58.200 -0.026 0.000 1.052 40 S CB 0.974 64.178 63.200 0.007 0.000 1.385 40 S HN 0.314 nan 8.310 nan 0.000 0.490 41 A N 2.388 125.000 122.820 -0.347 0.000 1.877 41 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 41 A C 2.340 179.658 177.584 -0.443 0.000 1.186 41 A CA 1.600 53.202 52.037 -0.724 0.000 0.620 41 A CB -1.032 17.769 19.000 -0.332 0.000 0.822 41 A HN 0.692 nan 8.150 nan 0.000 0.443 42 A N -0.077 122.604 122.820 -0.232 0.000 1.859 42 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 42 A C 1.893 179.388 177.584 -0.149 0.000 1.198 42 A CA 2.209 54.153 52.037 -0.154 0.000 0.629 42 A CB -0.715 18.228 19.000 -0.095 0.000 0.830 42 A HN 0.531 nan 8.150 nan 0.000 0.446 43 E N -0.110 120.008 120.200 -0.137 0.000 2.077 43 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 43 E C 2.271 178.802 176.600 -0.115 0.000 0.989 43 E CA 1.388 57.729 56.400 -0.099 0.000 0.800 43 E CB -0.469 29.193 29.700 -0.063 0.000 0.746 43 E HN 0.598 nan 8.360 nan 0.000 0.452 44 A N 1.400 124.105 122.820 -0.191 0.000 1.858 44 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 44 A C 1.891 179.384 177.584 -0.150 0.000 1.190 44 A CA 1.739 53.669 52.037 -0.179 0.000 0.617 44 A CB -0.620 18.184 19.000 -0.326 0.000 0.827 44 A HN 0.163 nan 8.150 nan 0.000 0.443 45 N N 0.474 119.050 118.700 -0.208 0.000 2.166 45 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 45 N C 1.855 177.318 175.510 -0.080 0.000 1.019 45 N CA 1.511 54.485 53.050 -0.127 0.000 0.856 45 N CB -0.560 37.845 38.487 -0.136 0.000 0.993 45 N HN 0.497 nan 8.380 nan 0.000 0.426 46 A N 1.104 123.875 122.820 -0.082 0.000 1.902 46 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 46 A C 2.238 179.792 177.584 -0.050 0.000 1.181 46 A CA 0.909 52.912 52.037 -0.057 0.000 0.623 46 A CB -0.652 18.315 19.000 -0.055 0.000 0.818 46 A HN 0.231 nan 8.150 nan 0.000 0.443 47 L N -0.303 120.888 121.223 -0.053 0.000 2.046 47 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 47 L C 2.530 179.369 176.870 -0.052 0.000 1.077 47 L CA 2.537 57.348 54.840 -0.049 0.000 0.747 47 L CB -0.811 41.225 42.059 -0.037 0.000 0.896 47 L HN 0.321 nan 8.230 nan 0.000 0.432 48 S N -0.821 114.858 115.700 -0.035 0.000 2.368 48 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 48 S C 2.157 176.747 174.600 -0.016 0.000 1.030 48 S CA 1.217 59.408 58.200 -0.013 0.000 0.999 48 S CB -0.454 62.748 63.200 0.004 0.000 0.844 48 S HN 0.679 nan 8.310 nan 0.000 0.459 49 A N 0.568 123.375 122.820 -0.022 0.000 1.883 49 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 49 A C 2.378 179.950 177.584 -0.019 0.000 1.186 49 A CA 2.359 54.387 52.037 -0.014 0.000 0.624 49 A CB -1.634 17.355 19.000 -0.018 0.000 0.822 49 A HN 0.579 nan 8.150 nan 0.000 0.444 50 T N 0.620 115.151 114.554 -0.038 0.000 2.684 50 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 50 T C 1.813 176.469 174.700 -0.074 0.000 1.036 50 T CA 1.634 63.706 62.100 -0.047 0.000 1.148 50 T CB -0.421 68.414 68.868 -0.056 0.000 0.863 50 T HN 0.379 nan 8.240 nan 0.000 0.436 51 L N 0.945 122.083 121.223 -0.141 0.000 2.072 51 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 51 L C 2.586 179.425 176.870 -0.051 0.000 1.079 51 L CA 0.883 55.545 54.840 -0.297 0.000 0.752 51 L CB -0.598 41.144 42.059 -0.528 0.000 0.906 51 L HN 0.206 nan 8.230 nan 0.000 0.436 52 N N 0.471 119.183 118.700 0.021 0.000 2.244 52 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 52 N C 1.884 177.439 175.510 0.075 0.000 1.016 52 N CA 1.406 54.510 53.050 0.089 0.000 0.866 52 N CB -0.091 38.446 38.487 0.084 0.000 0.980 52 N HN 0.311 nan 8.380 nan 0.000 0.430 53 A N 1.579 124.424 122.820 0.042 0.000 1.898 53 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 53 A C 2.274 179.890 177.584 0.054 0.000 1.181 53 A CA 1.003 53.063 52.037 0.039 0.000 0.620 53 A CB -0.343 18.668 19.000 0.020 0.000 0.819 53 A HN 0.209 nan 8.150 nan 0.000 0.442 54 R N -1.595 118.945 120.500 0.066 0.000 2.092 54 R HA 0.028 4.368 4.340 -0.000 0.000 0.231 54 R C 0.841 177.214 176.300 0.121 0.000 1.119 54 R CA 1.239 57.398 56.100 0.099 0.000 0.970 54 R CB -0.002 30.385 30.300 0.146 0.000 0.864 54 R HN 0.380 nan 8.270 nan 0.000 0.440 55 R N 0.375 120.969 120.500 0.157 0.000 2.605 55 R HA 0.243 4.583 4.340 -0.000 0.000 0.291 55 R C -2.851 173.539 176.300 0.151 0.000 1.226 55 R CA -1.883 54.300 56.100 0.137 0.000 0.981 55 R CB 1.699 32.075 30.300 0.127 0.000 1.215 55 R HN -0.159 nan 8.270 nan 0.000 0.428 56 P HA 0.001 nan 4.420 nan 0.000 0.266 56 P C -0.614 176.794 177.300 0.180 0.000 1.195 56 P CA 0.379 63.555 63.100 0.127 0.000 0.768 56 P CB 0.483 32.239 31.700 0.094 0.000 0.838 57 N N 1.299 120.136 118.700 0.227 0.000 2.740 57 N HA -0.180 4.559 4.740 -0.000 0.000 0.248 57 N C 0.029 175.849 175.510 0.518 0.000 1.062 57 N CA 1.192 54.463 53.050 0.368 0.000 0.704 57 N CB -1.528 37.169 38.487 0.350 0.000 0.968 57 N HN 0.349 nan 8.380 nan 0.000 0.547 58 S N -2.307 113.634 115.700 0.402 0.000 2.629 58 S HA 0.690 5.160 4.470 -0.000 0.000 0.236 58 S C 0.277 175.098 174.600 0.368 0.000 1.010 58 S CA 0.217 58.606 58.200 0.316 0.000 0.981 58 S CB 0.896 64.275 63.200 0.297 0.000 0.919 58 S HN 0.800 nan 8.310 nan 0.000 0.514 59 A N 1.446 124.543 122.820 0.461 0.000 2.517 59 A HA 0.780 5.100 4.320 -0.000 0.000 0.297 59 A C -0.835 176.907 177.584 0.264 0.000 1.050 59 A CA -0.977 51.278 52.037 0.363 0.000 0.694 59 A CB 1.002 20.096 19.000 0.157 0.000 1.277 59 A HN 0.869 nan 8.150 nan 0.000 0.400 60 I N -1.036 119.665 120.570 0.218 0.000 3.074 60 I HA 0.947 5.117 4.170 -0.000 0.000 0.310 60 I C -0.294 175.868 176.117 0.074 0.000 1.153 60 I CA -0.775 60.519 61.300 -0.010 0.000 0.993 60 I CB 2.570 40.365 38.000 -0.342 0.000 1.237 60 I HN 0.657 nan 8.210 nan 0.000 0.443 61 T N 0.761 115.354 114.554 0.066 0.000 2.863 61 T HA 0.824 5.173 4.350 -0.000 0.000 0.285 61 T C -0.757 174.049 174.700 0.176 0.000 1.009 61 T CA -0.666 61.538 62.100 0.173 0.000 0.989 61 T CB 1.751 70.740 68.868 0.201 0.000 1.004 61 T HN 0.573 nan 8.240 nan 0.000 0.455 62 V N 2.613 122.621 119.914 0.156 0.000 2.760 62 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 62 V C -0.629 175.253 176.094 -0.355 0.000 1.077 62 V CA -0.917 61.384 62.300 0.001 0.000 0.910 62 V CB 1.939 33.790 31.823 0.047 0.000 1.008 62 V HN 0.972 nan 8.190 nan 0.000 0.424 63 Q N 2.483 121.986 119.800 -0.495 0.000 2.271 63 Q HA 0.812 5.152 4.340 -0.000 0.000 0.258 63 Q C -0.788 175.040 176.000 -0.287 0.000 0.936 63 Q CA -0.339 54.958 55.803 -0.843 0.000 0.909 63 Q CB 1.871 30.219 28.738 -0.650 0.000 1.253 63 Q HN 1.051 nan 8.270 nan 0.000 0.440 64 A N 3.558 126.280 122.820 -0.163 0.000 2.555 64 A HA 0.299 4.619 4.320 -0.000 0.000 0.297 64 A C -1.550 176.128 177.584 0.157 0.000 1.060 64 A CA -0.767 51.330 52.037 0.100 0.000 0.710 64 A CB 1.294 20.396 19.000 0.171 0.000 1.282 64 A HN 0.665 nan 8.150 nan 0.000 0.399 65 D N 2.117 122.531 120.400 0.023 0.000 2.325 65 D HA 0.392 5.032 4.640 -0.000 0.000 0.251 65 D C 0.444 176.674 176.300 -0.116 0.000 1.196 65 D CA -0.035 53.810 54.000 -0.257 0.000 0.866 65 D CB 0.721 41.453 40.800 -0.113 0.000 1.101 65 D HN 0.402 nan 8.370 nan 0.000 0.476 66 L N 2.446 123.587 121.223 -0.136 0.000 2.628 66 L HA 0.118 4.457 4.340 -0.000 0.000 0.229 66 L C 1.155 178.030 176.870 0.009 0.000 1.137 66 L CA -0.224 54.594 54.840 -0.036 0.000 0.909 66 L CB -0.020 42.007 42.059 -0.054 0.000 1.137 66 L HN 0.261 nan 8.230 nan 0.000 0.470 67 S N 0.627 116.318 115.700 -0.015 0.000 2.572 67 S HA -0.008 4.462 4.470 -0.000 0.000 0.279 67 S C 0.737 175.389 174.600 0.086 0.000 1.341 67 S CA -0.415 57.814 58.200 0.048 0.000 1.043 67 S CB 0.531 63.758 63.200 0.046 0.000 0.887 67 S HN 0.303 nan 8.310 nan 0.000 0.516 68 N N 2.935 121.704 118.700 0.115 0.000 3.210 68 N HA 0.145 4.885 4.740 -0.000 0.000 0.314 68 N C -0.559 175.016 175.510 0.108 0.000 1.291 68 N CA -0.160 52.971 53.050 0.135 0.000 1.202 68 N CB -0.826 37.743 38.487 0.136 0.000 1.475 68 N HN 0.479 nan 8.380 nan 0.000 0.554 69 V N -2.041 117.929 119.914 0.092 0.000 3.040 69 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 69 V C 0.140 176.272 176.094 0.063 0.000 1.115 69 V CA -1.588 60.756 62.300 0.073 0.000 0.998 69 V CB 1.153 33.017 31.823 0.067 0.000 1.042 69 V HN 0.201 nan 8.190 nan 0.000 0.433 70 A N 2.246 125.097 122.820 0.051 0.000 2.388 70 A HA 0.750 5.070 4.320 -0.000 0.000 0.257 70 A C 0.572 178.178 177.584 0.037 0.000 1.095 70 A CA 0.390 52.451 52.037 0.039 0.000 0.791 70 A CB 0.080 19.100 19.000 0.032 0.000 1.029 70 A HN 1.599 nan 8.150 nan 0.000 0.489 71 T N -0.713 113.860 114.554 0.031 0.000 2.940 71 T HA 0.749 5.099 4.350 -0.000 0.000 0.288 71 T C 0.130 174.845 174.700 0.024 0.000 1.045 71 T CA -0.153 61.966 62.100 0.032 0.000 1.018 71 T CB 1.425 70.314 68.868 0.034 0.000 1.151 71 T HN 1.458 nan 8.240 nan 0.000 0.529 72 A N 2.367 125.202 122.820 0.025 0.000 2.425 72 A HA 0.615 4.935 4.320 -0.000 0.000 0.249 72 A C -1.449 176.143 177.584 0.014 0.000 1.084 72 A CA -1.112 50.936 52.037 0.019 0.000 0.781 72 A CB -0.907 18.105 19.000 0.020 0.000 1.019 72 A HN 0.827 nan 8.150 nan 0.000 0.490 82 P HA 0.467 nan 4.420 nan 0.000 0.274 82 P C -0.612 176.692 177.300 0.008 0.000 1.231 82 P CA -0.329 62.777 63.100 0.011 0.000 0.790 82 P CB 0.753 32.462 31.700 0.015 0.000 0.951 83 V N 1.981 121.899 119.914 0.006 0.000 2.383 83 V HA 0.266 4.386 4.120 -0.000 0.000 0.275 83 V C 0.950 177.045 176.094 0.002 0.000 1.036 83 V CA -0.428 61.870 62.300 -0.003 0.000 0.889 83 V CB 0.644 32.460 31.823 -0.011 0.000 0.985 83 V HN 0.770 nan 8.190 nan 0.000 0.459 84 T N 2.382 116.935 114.554 -0.002 0.000 2.849 84 T HA 0.298 4.648 4.350 -0.000 0.000 0.284 84 T C 1.054 175.751 174.700 -0.005 0.000 1.004 84 T CA -0.421 61.686 62.100 0.011 0.000 1.021 84 T CB 1.095 69.974 68.868 0.018 0.000 1.013 84 T HN 0.374 nan 8.240 nan 0.000 0.527 85 L N 1.194 122.440 121.223 0.039 0.000 2.042 85 L HA 0.052 4.391 4.340 -0.000 0.000 0.210 85 L C 2.101 178.960 176.870 -0.018 0.000 1.076 85 L CA 1.817 56.701 54.840 0.074 0.000 0.749 85 L CB -1.465 40.728 42.059 0.223 0.000 0.893 85 L HN 0.814 nan 8.230 nan 0.000 0.432 86 F N 0.356 120.053 119.950 -0.422 0.000 2.065 86 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 86 F C 2.286 177.884 175.800 -0.337 0.000 1.112 86 F CA 2.415 59.948 58.000 -0.779 0.000 1.212 86 F CB -1.114 37.157 39.000 -1.215 0.000 0.975 86 F HN 0.127 nan 8.300 nan 0.000 0.476 87 T N 1.236 115.488 114.554 -0.504 0.000 2.665 87 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 87 T C 2.074 176.572 174.700 -0.337 0.000 1.035 87 T CA 1.880 63.699 62.100 -0.469 0.000 1.151 87 T CB -0.355 68.396 68.868 -0.194 0.000 0.862 87 T HN 0.301 nan 8.240 nan 0.000 0.438 88 R N 0.055 120.436 120.500 -0.198 0.000 2.096 88 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 88 R C 2.778 179.007 176.300 -0.118 0.000 1.127 88 R CA 1.342 57.374 56.100 -0.113 0.000 0.968 88 R CB -0.804 29.469 30.300 -0.045 0.000 0.861 88 R HN 0.403 nan 8.270 nan 0.000 0.440 89 C N 0.023 119.235 119.300 -0.146 0.000 2.446 89 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 89 C C 2.942 177.840 174.990 -0.155 0.000 1.275 89 C CA 0.700 59.661 59.018 -0.095 0.000 1.727 89 C CB -0.910 26.847 27.740 0.028 0.000 2.010 89 C HN 0.579 nan 8.230 nan 0.000 0.486 90 A N 0.377 122.983 122.820 -0.357 0.000 1.933 90 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 90 A C 1.976 179.460 177.584 -0.168 0.000 1.175 90 A CA 1.829 53.663 52.037 -0.338 0.000 0.628 90 A CB -0.563 18.073 19.000 -0.607 0.000 0.814 90 A HN 0.706 nan 8.150 nan 0.000 0.444 91 E N -0.385 119.724 120.200 -0.151 0.000 2.150 91 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 91 E C 1.901 178.498 176.600 -0.005 0.000 0.985 91 E CA 0.681 57.039 56.400 -0.069 0.000 0.814 91 E CB -0.193 29.466 29.700 -0.068 0.000 0.752 91 E HN 0.635 nan 8.360 nan 0.000 0.466 92 L N 0.124 121.349 121.223 0.002 0.000 2.017 92 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 92 L C 2.366 179.301 176.870 0.107 0.000 1.073 92 L CA 0.929 55.803 54.840 0.057 0.000 0.745 92 L CB -0.399 41.685 42.059 0.042 0.000 0.894 92 L HN 0.105 nan 8.230 nan 0.000 0.432 93 V N -0.061 119.919 119.914 0.111 0.000 2.307 93 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 93 V C 2.761 179.011 176.094 0.260 0.000 1.045 93 V CA 1.695 64.118 62.300 0.204 0.000 1.024 93 V CB -0.987 30.951 31.823 0.191 0.000 0.651 93 V HN 0.482 nan 8.190 nan 0.000 0.449 94 A N 0.281 123.187 122.820 0.143 0.000 1.948 94 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 94 A C 2.429 180.117 177.584 0.174 0.000 1.177 94 A CA 2.351 54.471 52.037 0.138 0.000 0.636 94 A CB -0.856 18.160 19.000 0.027 0.000 0.815 94 A HN 0.618 nan 8.150 nan 0.000 0.449 95 A N -1.180 121.716 122.820 0.127 0.000 1.978 95 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 95 A C 2.291 179.952 177.584 0.129 0.000 1.170 95 A CA 1.741 53.837 52.037 0.098 0.000 0.636 95 A CB -1.221 17.819 19.000 0.066 0.000 0.810 95 A HN 0.629 nan 8.150 nan 0.000 0.448 96 C N -2.416 117.005 119.300 0.201 0.000 2.446 96 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 96 C C 2.474 177.567 174.990 0.172 0.000 1.275 96 C CA 0.857 60.021 59.018 0.243 0.000 1.727 96 C CB -1.595 26.268 27.740 0.205 0.000 2.010 96 C HN 0.713 nan 8.230 nan 0.000 0.486 97 Y N 1.237 121.628 120.300 0.151 0.000 2.200 97 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 97 Y C 2.820 178.773 175.900 0.088 0.000 1.137 97 Y CA 1.980 60.151 58.100 0.118 0.000 1.163 97 Y CB -1.034 37.465 38.460 0.065 0.000 0.988 97 Y HN 0.252 nan 8.280 nan 0.000 0.518 98 T N -1.558 113.117 114.554 0.203 0.000 2.720 98 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 98 T C 1.535 176.247 174.700 0.019 0.000 1.037 98 T CA 2.145 64.301 62.100 0.093 0.000 1.144 98 T CB -0.458 68.448 68.868 0.063 0.000 0.864 98 T HN 0.464 nan 8.240 nan 0.000 0.444 99 H N -1.484 117.514 119.070 -0.119 0.000 2.415 99 H HA 0.059 4.615 4.556 -0.000 0.000 0.297 99 H C 1.233 176.358 175.328 -0.339 0.000 1.048 99 H CA 1.130 56.960 56.048 -0.363 0.000 1.365 99 H CB 0.237 29.556 29.762 -0.739 0.000 1.421 99 H HN 0.316 nan 8.280 nan 0.000 0.533 100 W N -1.024 120.343 121.300 0.112 0.000 2.534 100 W HA 0.369 5.029 4.660 -0.000 0.000 0.339 100 W C 1.062 177.572 176.519 -0.015 0.000 0.961 100 W CA 0.724 58.097 57.345 0.046 0.000 1.545 100 W CB 0.401 29.905 29.460 0.075 0.000 1.104 100 W HN 0.436 nan 8.180 nan 0.000 0.538 101 G N 2.388 111.291 108.800 0.173 0.000 2.162 101 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 101 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 101 G C 0.271 175.168 174.900 -0.005 0.000 0.976 101 G CA 0.727 45.907 45.100 0.133 0.000 0.655 101 G HN 0.338 nan 8.290 nan 0.000 0.533 102 R N -2.299 118.023 120.500 -0.297 0.000 2.712 102 R HA 0.695 5.034 4.340 -0.000 0.000 0.272 102 R C -1.512 174.354 176.300 -0.724 0.000 1.032 102 R CA -0.460 55.288 56.100 -0.586 0.000 0.874 102 R CB 1.016 31.223 30.300 -0.155 0.000 1.256 102 R HN 0.701 nan 8.270 nan 0.000 0.468 103 C N 1.647 120.598 119.300 -0.581 0.000 2.620 103 C HA 0.398 4.858 4.460 -0.000 0.000 0.356 103 C C -0.112 174.964 174.990 0.144 0.000 1.082 103 C CA -0.385 58.549 59.018 -0.139 0.000 1.293 103 C CB 0.882 28.583 27.740 -0.066 0.000 1.836 103 C HN 0.969 nan 8.230 nan 0.000 0.453 104 D N 2.245 122.813 120.400 0.280 0.000 2.324 104 D HA 0.137 4.777 4.640 -0.000 0.000 0.212 104 D C 0.205 176.867 176.300 0.603 0.000 0.984 104 D CA 0.906 55.139 54.000 0.388 0.000 0.885 104 D CB 0.951 41.831 40.800 0.133 0.000 0.996 104 D HN 0.375 nan 8.370 nan 0.000 0.505 105 V N 1.788 121.967 119.914 0.441 0.000 2.709 105 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 105 V C -1.037 175.142 176.094 0.141 0.000 1.062 105 V CA -0.884 61.533 62.300 0.195 0.000 0.901 105 V CB 2.830 34.619 31.823 -0.056 0.000 1.003 105 V HN -0.025 nan 8.190 nan 0.000 0.425 106 L N 6.136 127.293 121.223 -0.110 0.000 2.356 106 L HA 0.766 5.106 4.340 -0.000 0.000 0.277 106 L C -0.890 175.900 176.870 -0.133 0.000 0.996 106 L CA -0.122 54.643 54.840 -0.124 0.000 0.822 106 L CB 1.954 43.831 42.059 -0.304 0.000 1.256 106 L HN 0.408 nan 8.230 nan 0.000 0.413 107 V N 5.208 125.081 119.914 -0.069 0.000 2.313 107 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 107 V C -0.115 175.955 176.094 -0.039 0.000 1.017 107 V CA -0.695 61.568 62.300 -0.061 0.000 0.823 107 V CB 1.058 32.852 31.823 -0.049 0.000 1.010 107 V HN 0.719 nan 8.190 nan 0.000 0.443 108 N N 4.017 122.687 118.700 -0.050 0.000 2.466 108 N HA 0.070 4.810 4.740 -0.000 0.000 0.263 108 N C 0.735 176.235 175.510 -0.018 0.000 1.178 108 N CA 0.212 53.240 53.050 -0.037 0.000 0.983 108 N CB 0.717 39.178 38.487 -0.043 0.000 1.331 108 N HN 0.766 nan 8.380 nan 0.000 0.500 109 N N 1.321 120.022 118.700 0.002 0.000 2.516 109 N HA 0.067 4.807 4.740 -0.000 0.000 0.197 109 N C 0.140 175.677 175.510 0.046 0.000 1.064 109 N CA -0.175 52.888 53.050 0.022 0.000 0.866 109 N CB 0.254 38.760 38.487 0.032 0.000 1.255 109 N HN 0.375 nan 8.380 nan 0.000 0.447 110 A N 0.292 123.148 122.820 0.061 0.000 2.565 110 A HA 0.392 4.712 4.320 -0.000 0.000 0.237 110 A C 0.004 177.637 177.584 0.082 0.000 1.053 110 A CA 0.553 52.649 52.037 0.098 0.000 0.755 110 A CB -0.190 18.873 19.000 0.106 0.000 0.980 110 A HN 0.290 nan 8.150 nan 0.000 0.506 111 S N 1.195 116.964 115.700 0.114 0.000 2.590 111 S HA 0.500 4.970 4.470 -0.000 0.000 0.286 111 S C -0.386 174.318 174.600 0.172 0.000 1.147 111 S CA -0.053 58.224 58.200 0.128 0.000 0.963 111 S CB 0.516 63.792 63.200 0.127 0.000 1.124 111 S HN 1.759 nan 8.310 nan 0.000 0.458 112 S N 3.302 119.105 115.700 0.172 0.000 2.632 112 S HA 0.851 5.321 4.470 -0.000 0.000 0.271 112 S C -0.705 174.003 174.600 0.180 0.000 1.260 112 S CA -0.575 57.741 58.200 0.193 0.000 1.010 112 S CB 1.103 64.415 63.200 0.185 0.000 0.965 112 S HN 1.121 nan 8.310 nan 0.000 0.534 113 F N 2.683 122.588 119.950 -0.076 0.000 3.240 113 F HA 0.519 5.046 4.527 -0.000 0.000 0.370 113 F C -1.876 173.939 175.800 0.026 0.000 1.271 113 F CA -0.677 57.217 58.000 -0.177 0.000 1.224 113 F CB 0.530 39.395 39.000 -0.225 0.000 1.624 113 F HN 0.824 nan 8.300 nan 0.000 0.658 114 Y N 3.057 123.148 120.300 -0.349 0.000 2.677 114 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 114 Y C -3.268 172.158 175.900 -0.790 0.000 1.196 114 Y CA -3.285 54.535 58.100 -0.466 0.000 1.059 114 Y CB 0.393 38.719 38.460 -0.224 0.000 1.315 114 Y HN 0.218 nan 8.280 nan 0.000 0.455 115 P HA 0.179 nan 4.420 nan 0.000 0.268 115 P C -0.349 176.758 177.300 -0.321 0.000 1.204 115 P CA 0.098 62.653 63.100 -0.910 0.000 0.768 115 P CB 0.604 31.947 31.700 -0.595 0.000 0.842 116 T N 0.376 114.765 114.554 -0.275 0.000 3.241 116 T HA 0.449 4.798 4.350 -0.000 0.000 0.387 116 T C -2.739 171.914 174.700 -0.077 0.000 1.451 116 T CA -2.400 59.644 62.100 -0.094 0.000 1.363 116 T CB -0.066 68.782 68.868 -0.034 0.000 1.074 116 T HN 0.065 nan 8.240 nan 0.000 0.598 117 P HA 0.311 nan 4.420 nan 0.000 0.271 117 P C 0.772 178.062 177.300 -0.017 0.000 1.216 117 P CA -0.650 62.421 63.100 -0.048 0.000 0.776 117 P CB 0.974 32.646 31.700 -0.047 0.000 0.881 118 L N 1.036 122.257 121.223 -0.003 0.000 2.270 118 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 118 L C 0.746 177.618 176.870 0.004 0.000 1.104 118 L CA 0.815 55.658 54.840 0.006 0.000 0.804 118 L CB -0.228 41.839 42.059 0.013 0.000 0.937 118 L HN 0.287 nan 8.230 nan 0.000 0.450 119 L N -0.241 120.982 121.223 0.001 0.000 2.346 119 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 119 L C 0.083 176.951 176.870 -0.003 0.000 1.006 119 L CA -0.957 53.883 54.840 0.001 0.000 0.817 119 L CB 1.829 43.891 42.059 0.004 0.000 1.272 119 L HN 0.081 nan 8.230 nan 0.000 0.421 136 M N -0.919 118.704 119.600 0.039 0.000 2.561 136 M HA 0.427 4.907 4.480 -0.000 0.000 0.238 136 M C 1.028 177.372 176.300 0.074 0.000 1.131 136 M CA 2.140 57.474 55.300 0.056 0.000 1.046 136 M CB 0.286 32.909 32.600 0.039 0.000 1.532 136 M HN 0.305 nan 8.290 nan 0.000 0.497 137 E N 0.816 121.057 120.200 0.069 0.000 2.354 137 E HA 0.001 4.350 4.350 -0.000 0.000 0.203 137 E C 1.952 178.601 176.600 0.081 0.000 0.841 137 E CA 1.308 57.748 56.400 0.065 0.000 1.046 137 E CB 0.203 29.930 29.700 0.045 0.000 1.040 137 E HN 0.561 nan 8.360 nan 0.000 0.504 138 T N -0.866 113.736 114.554 0.081 0.000 2.759 138 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 138 T C 1.941 176.733 174.700 0.152 0.000 1.042 138 T CA 1.246 63.406 62.100 0.101 0.000 1.140 138 T CB -0.420 68.496 68.868 0.080 0.000 0.864 138 T HN 0.154 nan 8.240 nan 0.000 0.455 139 A N 1.775 124.698 122.820 0.171 0.000 1.877 139 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 139 A C 2.668 180.371 177.584 0.199 0.000 1.186 139 A CA 2.163 54.362 52.037 0.271 0.000 0.620 139 A CB -1.530 17.637 19.000 0.279 0.000 0.822 139 A HN 0.551 nan 8.150 nan 0.000 0.443 140 T N 0.410 115.064 114.554 0.167 0.000 2.684 140 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 140 T C 2.210 177.043 174.700 0.221 0.000 1.036 140 T CA 1.840 64.060 62.100 0.200 0.000 1.148 140 T CB -0.493 68.464 68.868 0.148 0.000 0.863 140 T HN 0.600 nan 8.240 nan 0.000 0.436 141 A N 1.280 124.196 122.820 0.161 0.000 1.930 141 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 141 A C 2.122 179.799 177.584 0.155 0.000 1.175 141 A CA 1.879 54.005 52.037 0.148 0.000 0.627 141 A CB -0.662 18.404 19.000 0.110 0.000 0.815 141 A HN 0.486 nan 8.150 nan 0.000 0.443 142 D N -0.034 120.462 120.400 0.160 0.000 2.084 142 D HA -0.091 4.548 4.640 -0.000 0.000 0.196 142 D C 1.871 178.238 176.300 0.112 0.000 0.985 142 D CA 1.287 55.381 54.000 0.157 0.000 0.826 142 D CB -0.235 40.712 40.800 0.244 0.000 0.978 142 D HN 0.378 nan 8.370 nan 0.000 0.456 143 L N -0.845 120.417 121.223 0.064 0.000 2.027 143 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 143 L C 2.383 179.212 176.870 -0.069 0.000 1.074 143 L CA 0.691 55.497 54.840 -0.057 0.000 0.745 143 L CB -0.400 41.553 42.059 -0.176 0.000 0.898 143 L HN 0.043 nan 8.230 nan 0.000 0.433 144 F N 0.215 120.167 119.950 0.004 0.000 2.206 144 F HA -0.046 4.480 4.527 -0.000 0.000 0.298 144 F C 2.383 178.178 175.800 -0.009 0.000 1.090 144 F CA 1.247 59.239 58.000 -0.013 0.000 1.323 144 F CB -0.875 38.113 39.000 -0.019 0.000 1.028 144 F HN -0.019 nan 8.300 nan 0.000 0.492 145 G N -0.451 108.470 108.800 0.202 0.000 2.453 145 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.215 145 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.215 145 G C 1.832 176.784 174.900 0.087 0.000 1.201 145 G CA 1.313 46.495 45.100 0.137 0.000 0.784 145 G HN 0.428 nan 8.290 nan 0.000 0.545 146 S N 0.791 116.529 115.700 0.064 0.000 2.368 146 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 146 S C 2.009 176.623 174.600 0.023 0.000 1.030 146 S CA 1.427 59.652 58.200 0.041 0.000 0.999 146 S CB -0.391 62.845 63.200 0.060 0.000 0.844 146 S HN 0.364 nan 8.310 nan 0.000 0.459 147 N N 1.351 120.051 118.700 -0.000 0.000 2.446 147 N HA 0.283 5.022 4.740 -0.000 0.000 0.179 147 N C 1.301 176.780 175.510 -0.050 0.000 1.054 147 N CA 1.081 54.102 53.050 -0.048 0.000 0.905 147 N CB 0.270 38.676 38.487 -0.134 0.000 0.973 147 N HN 0.653 nan 8.380 nan 0.000 0.448 148 A N -0.076 122.744 122.820 0.001 0.000 1.703 148 A HA 0.205 4.525 4.320 -0.000 0.000 0.211 148 A C 1.610 179.208 177.584 0.024 0.000 1.773 148 A CA -0.159 51.895 52.037 0.029 0.000 1.186 148 A CB 0.025 19.088 19.000 0.106 0.000 1.117 148 A HN -0.044 nan 8.150 nan 0.000 0.501 149 I N 1.349 121.939 120.570 0.033 0.000 2.202 149 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 149 I C 2.875 178.935 176.117 -0.094 0.000 1.091 149 I CA 1.837 63.078 61.300 -0.097 0.000 1.368 149 I CB -1.689 36.283 38.000 -0.046 0.000 1.058 149 I HN 0.364 nan 8.210 nan 0.000 0.410 150 A N 1.695 124.550 122.820 0.058 0.000 1.877 150 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 150 A C 0.258 177.891 177.584 0.081 0.000 1.186 150 A CA 1.531 53.645 52.037 0.128 0.000 0.620 150 A CB -1.997 17.052 19.000 0.082 0.000 0.822 150 A HN 0.270 nan 8.150 nan 0.000 0.443 151 P HA -0.228 nan 4.420 nan 0.000 0.216 151 P C 1.497 178.816 177.300 0.031 0.000 1.154 151 P CA 1.545 64.655 63.100 0.017 0.000 0.865 151 P CB -0.225 31.477 31.700 0.003 0.000 0.789 152 Y N -0.464 119.768 120.300 -0.112 0.000 2.097 152 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 152 Y C 2.053 177.940 175.900 -0.022 0.000 1.152 152 Y CA 1.673 59.685 58.100 -0.146 0.000 1.136 152 Y CB -1.184 37.087 38.460 -0.316 0.000 0.975 152 Y HN -0.191 nan 8.280 nan 0.000 0.498 153 F N 0.051 120.002 119.950 0.001 0.000 2.134 153 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 153 F C 2.322 178.103 175.800 -0.032 0.000 1.097 153 F CA 1.265 59.264 58.000 -0.002 0.000 1.264 153 F CB -1.274 37.871 39.000 0.242 0.000 1.001 153 F HN 0.104 nan 8.300 nan 0.000 0.479 154 L N -0.537 120.781 121.223 0.160 0.000 2.017 154 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 154 L C 2.459 179.381 176.870 0.087 0.000 1.073 154 L CA 1.254 56.151 54.840 0.094 0.000 0.745 154 L CB -0.642 41.447 42.059 0.050 0.000 0.894 154 L HN 0.093 nan 8.230 nan 0.000 0.432 155 I N -0.323 120.253 120.570 0.010 0.000 2.179 155 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 155 I C 2.695 178.845 176.117 0.055 0.000 1.088 155 I CA 1.338 62.638 61.300 0.000 0.000 1.357 155 I CB -0.309 37.655 38.000 -0.059 0.000 1.051 155 I HN 0.255 nan 8.210 nan 0.000 0.409 156 K N 1.244 121.600 120.400 -0.073 0.000 2.020 156 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 156 K C 2.210 178.832 176.600 0.037 0.000 1.050 156 K CA 1.946 58.200 56.287 -0.055 0.000 0.929 156 K CB -0.214 32.156 32.500 -0.217 0.000 0.714 156 K HN 0.303 nan 8.250 nan 0.000 0.443 157 A N 0.707 123.551 122.820 0.039 0.000 1.883 157 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 157 A C 2.059 179.719 177.584 0.127 0.000 1.186 157 A CA 1.688 53.742 52.037 0.028 0.000 0.624 157 A CB -0.972 18.023 19.000 -0.008 0.000 0.822 157 A HN 0.543 nan 8.150 nan 0.000 0.444 158 F N 0.976 120.951 119.950 0.042 0.000 2.065 158 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 158 F C 2.559 178.382 175.800 0.038 0.000 1.112 158 F CA 1.627 59.672 58.000 0.075 0.000 1.212 158 F CB -0.509 38.529 39.000 0.063 0.000 0.975 158 F HN 0.255 nan 8.300 nan 0.000 0.476 159 A N -0.572 122.441 122.820 0.322 0.000 1.902 159 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 159 A C 2.195 179.820 177.584 0.070 0.000 1.181 159 A CA 1.817 53.959 52.037 0.174 0.000 0.623 159 A CB -1.432 17.679 19.000 0.185 0.000 0.818 159 A HN 0.662 nan 8.150 nan 0.000 0.443 160 H N -0.844 118.207 119.070 -0.032 0.000 2.352 160 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 160 H C 2.300 177.545 175.328 -0.139 0.000 1.097 160 H CA 1.454 57.465 56.048 -0.062 0.000 1.311 160 H CB 0.096 29.843 29.762 -0.025 0.000 1.377 160 H HN 0.276 nan 8.280 nan 0.000 0.504 161 R N 0.516 120.961 120.500 -0.091 0.000 2.092 161 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 161 R C 2.457 178.616 176.300 -0.234 0.000 1.119 161 R CA 0.491 56.408 56.100 -0.305 0.000 0.970 161 R CB -0.921 29.017 30.300 -0.605 0.000 0.864 161 R HN 0.202 nan 8.270 nan 0.000 0.440 162 V N 1.221 120.987 119.914 -0.246 0.000 2.307 162 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 162 V C 2.527 178.530 176.094 -0.153 0.000 1.045 162 V CA 1.769 63.906 62.300 -0.272 0.000 1.024 162 V CB -0.895 30.584 31.823 -0.574 0.000 0.651 162 V HN 0.289 nan 8.190 nan 0.000 0.449 163 A N 0.670 123.405 122.820 -0.141 0.000 1.902 163 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 163 A C 2.356 179.883 177.584 -0.096 0.000 1.181 163 A CA 1.921 53.891 52.037 -0.112 0.000 0.623 163 A CB -1.149 17.765 19.000 -0.144 0.000 0.818 163 A HN 0.548 nan 8.150 nan 0.000 0.443 164 G N -1.229 107.506 108.800 -0.108 0.000 2.534 164 G HA2 0.140 4.100 3.960 -0.000 0.000 0.217 164 G HA3 0.140 4.100 3.960 -0.000 0.000 0.217 164 G C 0.677 175.535 174.900 -0.070 0.000 1.128 164 G CA 1.032 46.075 45.100 -0.094 0.000 0.784 164 G HN 0.420 nan 8.290 nan 0.000 0.542 165 T N 2.785 117.311 114.554 -0.046 0.000 2.832 165 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 165 T C -2.436 172.269 174.700 0.007 0.000 0.968 165 T CA -0.937 61.169 62.100 0.009 0.000 1.107 165 T CB 1.789 70.713 68.868 0.093 0.000 0.916 165 T HN -0.086 nan 8.240 nan 0.000 0.517 166 P HA 0.148 nan 4.420 nan 0.000 0.265 166 P C 0.614 177.944 177.300 0.049 0.000 1.193 166 P CA -0.151 62.931 63.100 -0.030 0.000 0.765 166 P CB 0.395 32.009 31.700 -0.145 0.000 0.823 167 A N 5.689 128.540 122.820 0.050 0.000 1.915 167 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 167 A C 1.831 179.487 177.584 0.119 0.000 1.198 167 A CA 1.993 54.078 52.037 0.080 0.000 0.647 167 A CB -1.062 17.972 19.000 0.056 0.000 0.825 167 A HN 0.635 nan 8.150 nan 0.000 0.456 168 K N -1.118 119.368 120.400 0.143 0.000 2.362 168 K HA -0.158 4.162 4.320 -0.000 0.000 0.200 168 K C 0.829 177.586 176.600 0.263 0.000 1.046 168 K CA 1.724 58.126 56.287 0.192 0.000 0.952 168 K CB -0.469 32.152 32.500 0.202 0.000 0.753 168 K HN 0.615 nan 8.250 nan 0.000 0.466 169 H N 0.367 119.464 119.070 0.045 0.000 2.652 169 H HA 0.288 4.844 4.556 -0.000 0.000 0.274 169 H C 0.116 175.490 175.328 0.077 0.000 1.021 169 H CA -0.377 55.702 56.048 0.052 0.000 1.187 169 H CB 0.364 30.159 29.762 0.055 0.000 1.505 169 H HN 0.072 nan 8.280 nan 0.000 0.530 170 R N 0.217 120.842 120.500 0.208 0.000 2.679 170 R HA 0.315 4.655 4.340 -0.000 0.000 0.269 170 R C 0.874 177.238 176.300 0.107 0.000 1.076 170 R CA 0.118 56.360 56.100 0.238 0.000 1.160 170 R CB 0.532 31.008 30.300 0.293 0.000 1.054 170 R HN 0.256 nan 8.270 nan 0.000 0.507 171 G N -0.593 108.196 108.800 -0.018 0.000 2.634 171 G HA2 0.093 4.053 3.960 -0.000 0.000 0.255 171 G HA3 0.093 4.053 3.960 -0.000 0.000 0.255 171 G C 0.620 175.329 174.900 -0.319 0.000 1.205 171 G CA -0.313 44.587 45.100 -0.333 0.000 0.884 171 G HN 0.685 nan 8.290 nan 0.000 0.549 172 T N -2.827 111.570 114.554 -0.262 0.000 3.054 172 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 172 T C 0.624 175.254 174.700 -0.117 0.000 1.035 172 T CA -0.185 61.838 62.100 -0.129 0.000 0.941 172 T CB 0.180 69.001 68.868 -0.078 0.000 1.026 172 T HN 0.378 nan 8.240 nan 0.000 0.533 173 N N 0.652 119.223 118.700 -0.215 0.000 2.673 173 N HA 0.231 4.971 4.740 -0.000 0.000 0.265 173 N C -1.860 173.620 175.510 -0.051 0.000 1.709 173 N CA -0.604 52.391 53.050 -0.091 0.000 0.792 173 N CB 0.011 38.463 38.487 -0.059 0.000 1.286 173 N HN 0.220 nan 8.380 nan 0.000 0.506 174 Y N 0.408 120.784 120.300 0.127 0.000 2.402 174 Y HA 0.411 4.961 4.550 -0.000 0.000 0.333 174 Y C 0.848 176.828 175.900 0.134 0.000 1.076 174 Y CA -0.016 58.211 58.100 0.212 0.000 1.299 174 Y CB 1.187 39.813 38.460 0.277 0.000 1.197 174 Y HN 0.160 nan 8.280 nan 0.000 0.517 175 S N 4.724 120.580 115.700 0.261 0.000 2.619 175 S HA 0.661 5.131 4.470 -0.000 0.000 0.280 175 S C -1.206 173.334 174.600 -0.101 0.000 1.150 175 S CA -0.626 57.606 58.200 0.054 0.000 0.978 175 S CB 0.291 63.503 63.200 0.021 0.000 1.041 175 S HN 0.539 nan 8.310 nan 0.000 0.485 176 I N 5.389 125.854 120.570 -0.175 0.000 2.389 176 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 176 I C -0.725 175.305 176.117 -0.146 0.000 0.999 176 I CA -0.789 60.355 61.300 -0.260 0.000 1.129 176 I CB 1.543 39.331 38.000 -0.353 0.000 1.288 176 I HN 0.469 nan 8.210 nan 0.000 0.444 177 I N 5.633 126.128 120.570 -0.125 0.000 2.378 177 I HA 0.326 4.495 4.170 -0.000 0.000 0.291 177 I C -0.420 175.654 176.117 -0.071 0.000 0.992 177 I CA -0.636 60.615 61.300 -0.081 0.000 1.154 177 I CB 1.387 39.349 38.000 -0.064 0.000 1.315 177 I HN 0.505 nan 8.210 nan 0.000 0.448 178 N N 7.014 125.680 118.700 -0.057 0.000 2.426 178 N HA 0.342 5.082 4.740 -0.000 0.000 0.275 178 N C -0.335 175.154 175.510 -0.035 0.000 1.019 178 N CA -0.624 52.398 53.050 -0.047 0.000 0.941 178 N CB 1.733 40.192 38.487 -0.046 0.000 1.123 178 N HN 0.357 nan 8.380 nan 0.000 0.486 179 M N 2.841 122.423 119.600 -0.029 0.000 2.193 179 M HA 0.139 4.619 4.480 -0.000 0.000 0.342 179 M C 0.608 176.891 176.300 -0.028 0.000 1.413 179 M CA -0.425 54.863 55.300 -0.021 0.000 1.191 179 M CB -0.366 32.228 32.600 -0.010 0.000 1.633 179 M HN 0.309 nan 8.290 nan 0.000 0.458 180 V N 0.033 119.928 119.914 -0.032 0.000 4.251 180 V HA 0.721 4.841 4.120 -0.000 0.000 0.277 180 V C -0.288 175.786 176.094 -0.033 0.000 1.292 180 V CA -0.676 61.594 62.300 -0.049 0.000 0.841 180 V CB 1.509 33.299 31.823 -0.054 0.000 1.273 180 V HN 0.657 nan 8.190 nan 0.000 0.441 181 D N -1.392 118.986 120.400 -0.038 0.000 2.855 181 D HA 0.621 5.261 4.640 -0.000 0.000 0.241 181 D C 0.447 176.739 176.300 -0.013 0.000 1.277 181 D CA 0.069 54.064 54.000 -0.008 0.000 0.918 181 D CB 2.062 42.878 40.800 0.027 0.000 1.462 181 D HN 0.824 nan 8.370 nan 0.000 0.559 182 A N 3.749 126.568 122.820 -0.002 0.000 2.067 182 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 182 A C 1.572 179.143 177.584 -0.023 0.000 1.158 182 A CA 0.997 53.030 52.037 -0.006 0.000 0.661 182 A CB -0.144 18.863 19.000 0.012 0.000 0.801 182 A HN 0.559 nan 8.150 nan 0.000 0.452 183 M N -0.248 119.342 119.600 -0.017 0.000 2.382 183 M HA 0.025 4.504 4.480 -0.000 0.000 0.247 183 M C 1.803 178.081 176.300 -0.036 0.000 1.104 183 M CA 1.348 56.617 55.300 -0.052 0.000 1.030 183 M CB -1.137 31.438 32.600 -0.041 0.000 1.424 183 M HN 0.566 nan 8.290 nan 0.000 0.486 184 T N -1.809 112.737 114.554 -0.014 0.000 3.007 184 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 184 T C 1.427 176.113 174.700 -0.024 0.000 1.107 184 T CA 1.113 63.209 62.100 -0.007 0.000 1.118 184 T CB -0.363 68.478 68.868 -0.045 0.000 0.889 184 T HN 0.177 nan 8.240 nan 0.000 0.506 185 N N 1.671 120.349 118.700 -0.037 0.000 2.512 185 N HA 0.035 4.774 4.740 -0.000 0.000 0.183 185 N C 0.507 175.992 175.510 -0.042 0.000 1.073 185 N CA 0.547 53.575 53.050 -0.037 0.000 0.911 185 N CB -0.099 38.364 38.487 -0.040 0.000 0.964 185 N HN 0.620 nan 8.380 nan 0.000 0.447 186 Q N 0.267 120.033 119.800 -0.056 0.000 2.788 186 Q HA 0.314 4.654 4.340 -0.000 0.000 0.285 186 Q C -2.503 173.472 176.000 -0.042 0.000 1.063 186 Q CA -1.672 54.091 55.803 -0.066 0.000 0.958 186 Q CB 1.281 29.944 28.738 -0.125 0.000 1.211 186 Q HN 0.090 nan 8.270 nan 0.000 0.478 187 P HA -0.105 nan 4.420 nan 0.000 0.265 187 P C -0.760 176.561 177.300 0.036 0.000 1.187 187 P CA -0.339 62.780 63.100 0.031 0.000 0.766 187 P CB 0.535 32.261 31.700 0.043 0.000 0.820 188 L N 4.486 125.744 121.223 0.057 0.000 2.418 188 L HA 0.149 4.489 4.340 -0.000 0.000 0.274 188 L C -0.199 176.756 176.870 0.140 0.000 1.135 188 L CA -0.430 54.426 54.840 0.026 0.000 0.870 188 L CB -0.270 41.701 42.059 -0.147 0.000 1.154 188 L HN 0.226 nan 8.230 nan 0.000 0.462 189 L N 6.476 127.771 121.223 0.121 0.000 2.559 189 L HA 0.339 4.679 4.340 -0.000 0.000 0.274 189 L C 1.200 178.201 176.870 0.218 0.000 1.205 189 L CA 1.563 56.484 54.840 0.135 0.000 0.907 189 L CB 0.249 42.360 42.059 0.086 0.000 1.153 189 L HN 0.902 nan 8.230 nan 0.000 0.490 190 G N 3.248 112.133 108.800 0.142 0.000 2.157 190 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 190 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 190 G C 0.215 175.072 174.900 -0.071 0.000 0.979 190 G CA 0.388 45.509 45.100 0.035 0.000 0.650 190 G HN 0.627 nan 8.290 nan 0.000 0.529 191 Y N 1.261 121.555 120.300 -0.010 0.000 2.751 191 Y HA 0.329 4.879 4.550 -0.000 0.000 0.289 191 Y C 2.337 178.269 175.900 0.054 0.000 1.110 191 Y CA 0.559 58.655 58.100 -0.008 0.000 1.251 191 Y CB 0.153 38.611 38.460 -0.004 0.000 1.178 191 Y HN 0.198 nan 8.280 nan 0.000 0.540 192 T N 0.440 115.058 114.554 0.108 0.000 2.597 192 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 192 T C 2.029 176.756 174.700 0.045 0.000 1.053 192 T CA 1.767 63.914 62.100 0.078 0.000 1.165 192 T CB -0.067 68.833 68.868 0.053 0.000 0.863 192 T HN 0.249 nan 8.240 nan 0.000 0.427 193 I N 0.375 120.958 120.570 0.021 0.000 2.163 193 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 193 I C 2.234 178.216 176.117 -0.224 0.000 1.085 193 I CA 1.574 62.841 61.300 -0.055 0.000 1.347 193 I CB -1.299 36.696 38.000 -0.008 0.000 1.044 193 I HN 0.324 nan 8.210 nan 0.000 0.408 194 Y N 2.257 122.443 120.300 -0.189 0.000 2.081 194 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 194 Y C 2.764 178.593 175.900 -0.118 0.000 1.163 194 Y CA 2.660 60.676 58.100 -0.140 0.000 1.135 194 Y CB -0.758 37.742 38.460 0.067 0.000 0.970 194 Y HN 0.100 nan 8.280 nan 0.000 0.498 195 T N 1.313 115.802 114.554 -0.107 0.000 2.746 195 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 195 T C 1.936 176.497 174.700 -0.232 0.000 1.039 195 T CA 2.025 64.018 62.100 -0.179 0.000 1.142 195 T CB -0.361 68.531 68.868 0.039 0.000 0.866 195 T HN 0.393 nan 8.240 nan 0.000 0.444 196 M N 0.890 120.381 119.600 -0.181 0.000 2.108 196 M HA -0.107 4.372 4.480 -0.000 0.000 0.261 196 M C 2.805 178.945 176.300 -0.266 0.000 1.066 196 M CA 1.731 56.957 55.300 -0.124 0.000 1.107 196 M CB -0.480 32.145 32.600 0.042 0.000 1.356 196 M HN 0.322 nan 8.290 nan 0.000 0.406 197 A N 0.068 122.502 122.820 -0.644 0.000 1.930 197 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 197 A C 2.138 179.501 177.584 -0.368 0.000 1.175 197 A CA 1.369 52.993 52.037 -0.688 0.000 0.627 197 A CB -0.371 18.093 19.000 -0.894 0.000 0.815 197 A HN 0.259 nan 8.150 nan 0.000 0.443 198 K N -0.332 119.802 120.400 -0.443 0.000 2.097 198 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 198 K C 2.103 178.588 176.600 -0.191 0.000 1.050 198 K CA 1.210 57.297 56.287 -0.334 0.000 0.938 198 K CB -1.069 31.168 32.500 -0.438 0.000 0.718 198 K HN 0.467 nan 8.250 nan 0.000 0.442 199 G N 1.249 109.950 108.800 -0.166 0.000 2.440 199 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.218 199 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.218 199 G C 1.706 176.573 174.900 -0.055 0.000 1.154 199 G CA 1.280 46.328 45.100 -0.088 0.000 0.767 199 G HN 0.383 nan 8.290 nan 0.000 0.552 200 A N 0.243 123.040 122.820 -0.037 0.000 1.898 200 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 200 A C 2.339 179.907 177.584 -0.026 0.000 1.181 200 A CA 1.608 53.645 52.037 0.001 0.000 0.620 200 A CB -0.410 18.647 19.000 0.096 0.000 0.819 200 A HN 0.403 nan 8.150 nan 0.000 0.442 201 L N 0.132 121.322 121.223 -0.055 0.000 2.083 201 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 201 L C 2.137 178.980 176.870 -0.044 0.000 1.083 201 L CA 2.231 57.041 54.840 -0.051 0.000 0.752 201 L CB -0.672 41.341 42.059 -0.077 0.000 0.899 201 L HN 0.521 nan 8.230 nan 0.000 0.433 202 E N -0.846 119.322 120.200 -0.053 0.000 2.077 202 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 202 E C 2.079 178.662 176.600 -0.029 0.000 0.989 202 E CA 1.050 57.425 56.400 -0.041 0.000 0.800 202 E CB -0.523 29.149 29.700 -0.046 0.000 0.746 202 E HN 0.659 nan 8.360 nan 0.000 0.452 203 G N 1.285 110.069 108.800 -0.027 0.000 2.418 203 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 203 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 203 G C 1.536 176.429 174.900 -0.011 0.000 1.158 203 G CA 0.642 45.730 45.100 -0.020 0.000 0.771 203 G HN 0.159 nan 8.290 nan 0.000 0.545 204 L N 1.106 122.325 121.223 -0.006 0.000 2.046 204 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 204 L C 2.884 179.759 176.870 0.008 0.000 1.077 204 L CA 2.593 57.443 54.840 0.018 0.000 0.747 204 L CB -1.050 41.027 42.059 0.031 0.000 0.896 204 L HN 0.192 nan 8.230 nan 0.000 0.432 205 T N -0.323 114.225 114.554 -0.010 0.000 2.652 205 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 205 T C 2.019 176.710 174.700 -0.015 0.000 1.039 205 T CA 1.862 63.950 62.100 -0.019 0.000 1.153 205 T CB -0.208 68.644 68.868 -0.026 0.000 0.863 205 T HN 0.366 nan 8.240 nan 0.000 0.428 206 R N 0.550 121.042 120.500 -0.013 0.000 2.066 206 R HA -0.006 4.333 4.340 -0.000 0.000 0.232 206 R C 2.998 179.295 176.300 -0.005 0.000 1.131 206 R CA 1.399 57.492 56.100 -0.012 0.000 0.955 206 R CB -0.574 29.719 30.300 -0.013 0.000 0.851 206 R HN 0.265 nan 8.270 nan 0.000 0.432 207 S N 0.440 116.141 115.700 0.003 0.000 2.356 207 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 207 S C 2.052 176.665 174.600 0.022 0.000 1.032 207 S CA 1.346 59.554 58.200 0.014 0.000 1.005 207 S CB -0.139 63.075 63.200 0.022 0.000 0.867 207 S HN 0.440 nan 8.310 nan 0.000 0.449 208 A N 1.278 124.112 122.820 0.024 0.000 1.933 208 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 208 A C 2.454 180.041 177.584 0.006 0.000 1.175 208 A CA 1.816 53.866 52.037 0.022 0.000 0.628 208 A CB -1.348 17.660 19.000 0.013 0.000 0.814 208 A HN 0.747 nan 8.150 nan 0.000 0.444 209 A N -0.462 122.354 122.820 -0.006 0.000 1.908 209 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 209 A C 2.161 179.737 177.584 -0.014 0.000 1.181 209 A CA 1.788 53.815 52.037 -0.016 0.000 0.627 209 A CB -0.633 18.351 19.000 -0.026 0.000 0.818 209 A HN 0.628 nan 8.150 nan 0.000 0.445 210 L N -0.358 120.859 121.223 -0.009 0.000 2.027 210 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 210 L C 2.338 179.208 176.870 0.000 0.000 1.074 210 L CA 2.575 57.410 54.840 -0.008 0.000 0.745 210 L CB -0.427 41.629 42.059 -0.005 0.000 0.898 210 L HN 0.579 nan 8.230 nan 0.000 0.433 211 E N -0.944 119.262 120.200 0.010 0.000 2.208 211 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 211 E C 1.916 178.525 176.600 0.016 0.000 0.988 211 E CA 0.722 57.132 56.400 0.016 0.000 0.828 211 E CB 0.022 29.740 29.700 0.030 0.000 0.763 211 E HN 0.546 nan 8.360 nan 0.000 0.478 212 L N -0.257 120.976 121.223 0.017 0.000 2.607 212 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 212 L C 2.236 179.118 176.870 0.020 0.000 1.123 212 L CA 0.183 55.037 54.840 0.023 0.000 0.890 212 L CB 0.050 42.130 42.059 0.035 0.000 1.103 212 L HN 0.114 nan 8.230 nan 0.000 0.468 213 A N 1.601 124.425 122.820 0.008 0.000 1.917 213 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 213 A C -0.028 177.564 177.584 0.013 0.000 1.182 213 A CA 1.711 53.750 52.037 0.002 0.000 0.633 213 A CB -1.665 17.325 19.000 -0.017 0.000 0.819 213 A HN 0.278 nan 8.150 nan 0.000 0.448 214 P HA -0.099 nan 4.420 nan 0.000 0.219 214 P C 0.926 178.240 177.300 0.024 0.000 1.146 214 P CA 0.836 63.945 63.100 0.015 0.000 0.808 214 P CB -0.078 31.627 31.700 0.008 0.000 0.779 215 L N -1.274 119.964 121.223 0.024 0.000 2.629 215 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 215 L C 0.534 177.452 176.870 0.080 0.000 1.151 215 L CA 0.206 55.064 54.840 0.030 0.000 0.924 215 L CB -0.659 41.392 42.059 -0.013 0.000 1.137 215 L HN -0.005 nan 8.230 nan 0.000 0.457 216 Q N -0.084 119.767 119.800 0.084 0.000 2.480 216 Q HA -0.218 4.122 4.340 -0.000 0.000 0.265 216 Q C -0.052 176.051 176.000 0.170 0.000 1.072 216 Q CA 0.705 56.578 55.803 0.117 0.000 1.018 216 Q CB -1.595 27.228 28.738 0.142 0.000 1.433 216 Q HN 0.514 nan 8.270 nan 0.000 0.513 217 I N 1.593 122.245 120.570 0.136 0.000 2.312 217 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 217 I C 0.664 176.829 176.117 0.079 0.000 1.031 217 I CA -0.084 61.314 61.300 0.164 0.000 1.293 217 I CB 0.698 38.786 38.000 0.148 0.000 1.403 217 I HN -0.006 nan 8.210 nan 0.000 0.484 218 R N 5.302 125.844 120.500 0.069 0.000 2.357 218 R HA 0.592 4.932 4.340 -0.000 0.000 0.296 218 R C -1.022 175.263 176.300 -0.025 0.000 1.052 218 R CA -0.625 55.479 56.100 0.008 0.000 0.988 218 R CB 1.639 31.939 30.300 -0.001 0.000 1.025 218 R HN 0.355 nan 8.270 nan 0.000 0.469 219 V N 3.835 123.727 119.914 -0.037 0.000 2.443 219 V HA 0.368 4.488 4.120 -0.000 0.000 0.293 219 V C -0.397 175.671 176.094 -0.043 0.000 1.021 219 V CA -0.895 61.373 62.300 -0.054 0.000 0.848 219 V CB 1.447 33.240 31.823 -0.051 0.000 0.998 219 V HN 0.783 nan 8.190 nan 0.000 0.424 220 N N 2.175 120.847 118.700 -0.045 0.000 2.571 220 N HA 0.718 5.458 4.740 -0.000 0.000 0.273 220 N C -0.338 175.154 175.510 -0.030 0.000 1.340 220 N CA -0.375 52.656 53.050 -0.030 0.000 0.789 220 N CB 2.873 41.347 38.487 -0.020 0.000 1.514 220 N HN 0.797 nan 8.380 nan 0.000 0.499 221 G N -0.393 108.396 108.800 -0.018 0.000 2.482 221 G HA2 0.586 4.546 3.960 -0.000 0.000 0.317 221 G HA3 0.586 4.546 3.960 -0.000 0.000 0.317 221 G C -1.113 173.784 174.900 -0.006 0.000 1.241 221 G CA -0.322 44.766 45.100 -0.019 0.000 0.967 221 G HN 0.252 nan 8.290 nan 0.000 0.482 222 V N 0.746 120.656 119.914 -0.007 0.000 2.487 222 V HA 0.749 4.868 4.120 -0.000 0.000 0.298 222 V C 0.502 176.594 176.094 -0.003 0.000 1.028 222 V CA -0.499 61.803 62.300 0.003 0.000 0.860 222 V CB 1.806 33.635 31.823 0.010 0.000 0.991 222 V HN 0.997 nan 8.190 nan 0.000 0.427 223 G N 5.759 114.559 108.800 0.000 0.000 2.671 223 G HA2 0.645 4.605 3.960 -0.000 0.000 0.318 223 G HA3 0.645 4.605 3.960 -0.000 0.000 0.318 223 G C -2.980 171.923 174.900 0.005 0.000 1.250 223 G CA -1.473 43.625 45.100 -0.003 0.000 1.028 223 G HN 0.486 nan 8.290 nan 0.000 0.501 224 P HA 0.190 nan 4.420 nan 0.000 0.272 224 P C 0.936 178.246 177.300 0.016 0.000 1.230 224 P CA 0.014 63.117 63.100 0.004 0.000 0.788 224 P CB 1.752 33.443 31.700 -0.016 0.000 0.949 225 G N 1.189 110.013 108.800 0.041 0.000 2.726 225 G HA2 0.241 4.200 3.960 -0.000 0.000 0.221 225 G HA3 0.241 4.200 3.960 -0.000 0.000 0.221 225 G C -0.455 174.481 174.900 0.061 0.000 1.327 225 G CA -0.012 45.149 45.100 0.103 0.000 0.884 225 G HN 0.372 nan 8.290 nan 0.000 0.581 226 L N 1.560 122.791 121.223 0.013 0.000 2.349 226 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 226 L C -1.055 175.790 176.870 -0.041 0.000 0.996 226 L CA -0.394 54.418 54.840 -0.048 0.000 0.825 226 L CB 2.365 44.353 42.059 -0.118 0.000 1.243 226 L HN 0.092 nan 8.230 nan 0.000 0.412 227 S N 0.972 116.644 115.700 -0.046 0.000 2.541 227 S HA 0.373 4.842 4.470 -0.000 0.000 0.280 227 S C 0.075 174.656 174.600 -0.031 0.000 1.112 227 S CA -0.706 57.475 58.200 -0.031 0.000 0.925 227 S CB 2.302 65.486 63.200 -0.028 0.000 1.067 227 S HN 0.680 nan 8.310 nan 0.000 0.479 228 V N -0.095 119.808 119.914 -0.018 0.000 5.637 228 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 228 V C -0.180 175.909 176.094 -0.009 0.000 0.678 228 V CA 0.138 62.431 62.300 -0.012 0.000 0.578 228 V CB -2.287 29.530 31.823 -0.008 0.000 0.235 228 V HN 0.655 nan 8.190 nan 0.000 0.609 229 L N 1.910 123.128 121.223 -0.007 0.000 2.499 229 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 229 L C 0.742 177.622 176.870 0.017 0.000 1.195 229 L CA 0.741 55.584 54.840 0.006 0.000 0.882 229 L CB 1.220 43.285 42.059 0.011 0.000 1.133 229 L HN 0.473 nan 8.230 nan 0.000 0.483 240 G N 0.952 109.679 108.800 -0.121 0.000 2.421 240 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 240 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 240 G C 1.331 176.229 174.900 -0.003 0.000 1.171 240 G CA 1.516 46.564 45.100 -0.087 0.000 0.775 240 G HN 0.279 nan 8.290 nan 0.000 0.543 241 H N 0.810 119.866 119.070 -0.024 0.000 2.299 241 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 241 H C 2.883 178.136 175.328 -0.124 0.000 1.078 241 H CA 1.291 57.309 56.048 -0.049 0.000 1.323 241 H CB 0.043 29.785 29.762 -0.032 0.000 1.381 241 H HN 0.391 nan 8.280 nan 0.000 0.498 242 R N 1.009 121.519 120.500 0.016 0.000 2.148 242 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 242 R C 2.257 178.510 176.300 -0.078 0.000 1.103 242 R CA 1.413 57.474 56.100 -0.066 0.000 0.983 242 R CB -0.443 29.835 30.300 -0.036 0.000 0.874 242 R HN 0.241 nan 8.270 nan 0.000 0.451 243 S N 0.595 116.271 115.700 -0.040 0.000 2.507 243 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 243 S C 1.381 175.963 174.600 -0.029 0.000 0.988 243 S CA 0.345 58.530 58.200 -0.026 0.000 0.944 243 S CB 0.047 63.241 63.200 -0.010 0.000 0.762 243 S HN 0.191 nan 8.310 nan 0.000 0.526 244 K N 1.278 121.644 120.400 -0.056 0.000 2.418 244 K HA 0.236 4.556 4.320 -0.000 0.000 0.195 244 K C 0.190 176.757 176.600 -0.055 0.000 1.035 244 K CA 0.091 56.368 56.287 -0.018 0.000 1.003 244 K CB -0.361 32.172 32.500 0.055 0.000 0.793 244 K HN 0.340 nan 8.250 nan 0.000 0.494 245 V N 4.163 123.962 119.914 -0.191 0.000 2.421 245 V HA 0.005 4.125 4.120 -0.000 0.000 0.271 245 V C -1.478 174.590 176.094 -0.042 0.000 1.031 245 V CA -0.835 61.378 62.300 -0.145 0.000 1.032 245 V CB 0.767 32.480 31.823 -0.184 0.000 1.009 245 V HN 0.023 nan 8.190 nan 0.000 0.477 246 P HA -0.124 nan 4.420 nan 0.000 0.215 246 P C 0.458 177.702 177.300 -0.094 0.000 1.157 246 P CA 0.698 63.782 63.100 -0.025 0.000 0.874 246 P CB 0.172 31.866 31.700 -0.010 0.000 0.790 247 L N -0.272 120.846 121.223 -0.174 0.000 2.325 247 L HA 0.141 4.481 4.340 -0.000 0.000 0.284 247 L C -0.040 176.601 176.870 -0.382 0.000 1.089 247 L CA -0.116 54.472 54.840 -0.419 0.000 0.836 247 L CB -1.162 40.539 42.059 -0.597 0.000 1.184 247 L HN 0.141 nan 8.230 nan 0.000 0.444 248 Y N 2.017 122.309 120.300 -0.013 0.000 4.779 248 Y HA -0.359 4.191 4.550 -0.000 0.000 0.284 248 Y C 1.142 177.027 175.900 -0.025 0.000 0.973 248 Y CA 0.650 58.739 58.100 -0.018 0.000 1.792 248 Y CB -2.247 36.201 38.460 -0.020 0.000 1.120 248 Y HN 0.711 nan 8.280 nan 0.000 0.450 249 Q N -0.389 119.454 119.800 0.071 0.000 2.453 249 Q HA -0.214 4.126 4.340 -0.000 0.000 0.294 249 Q C 0.179 176.191 176.000 0.020 0.000 1.295 249 Q CA 1.732 57.548 55.803 0.022 0.000 0.853 249 Q CB -1.219 27.531 28.738 0.020 0.000 1.193 249 Q HN 0.836 nan 8.270 nan 0.000 0.461 250 R N -1.312 119.206 120.500 0.031 0.000 2.692 250 R HA 0.599 4.939 4.340 -0.000 0.000 0.269 250 R C -1.319 174.979 176.300 -0.004 0.000 1.030 250 R CA -0.937 55.171 56.100 0.013 0.000 0.882 250 R CB 1.050 31.371 30.300 0.034 0.000 1.250 250 R HN 0.005 nan 8.270 nan 0.000 0.465 251 D N 1.226 121.611 120.400 -0.025 0.000 2.361 251 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 251 D C -0.084 176.219 176.300 0.005 0.000 1.200 251 D CA -0.263 53.720 54.000 -0.029 0.000 0.915 251 D CB 0.908 41.688 40.800 -0.033 0.000 1.170 251 D HN 0.617 nan 8.370 nan 0.000 0.444 252 S N -0.247 115.458 115.700 0.009 0.000 2.632 252 S HA 0.355 4.825 4.470 -0.000 0.000 0.267 252 S C 0.379 174.981 174.600 0.003 0.000 1.276 252 S CA -0.620 57.593 58.200 0.023 0.000 0.998 252 S CB 0.749 63.967 63.200 0.030 0.000 0.953 252 S HN 0.687 nan 8.310 nan 0.000 0.547 253 S N 1.046 116.746 115.700 -0.000 0.000 2.645 253 S HA 0.593 5.063 4.470 -0.000 0.000 0.266 253 S C 1.371 175.970 174.600 -0.001 0.000 1.258 253 S CA -0.435 57.761 58.200 -0.007 0.000 0.990 253 S CB 0.542 63.732 63.200 -0.015 0.000 0.967 253 S HN 1.325 nan 8.310 nan 0.000 0.556 254 A N 1.423 124.242 122.820 -0.002 0.000 1.902 254 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 254 A C 2.395 179.982 177.584 0.006 0.000 1.181 254 A CA 1.770 53.808 52.037 0.002 0.000 0.623 254 A CB -1.710 17.292 19.000 0.002 0.000 0.818 254 A HN 1.369 nan 8.150 nan 0.000 0.443 255 A N -0.223 122.600 122.820 0.005 0.000 1.933 255 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 255 A C 1.846 179.438 177.584 0.013 0.000 1.175 255 A CA 1.620 53.663 52.037 0.010 0.000 0.628 255 A CB -0.534 18.470 19.000 0.006 0.000 0.814 255 A HN 0.637 nan 8.150 nan 0.000 0.444 256 E N -0.580 119.626 120.200 0.011 0.000 2.209 256 E HA -0.109 4.240 4.350 -0.000 0.000 0.196 256 E C 1.771 178.386 176.600 0.025 0.000 0.993 256 E CA 1.190 57.603 56.400 0.021 0.000 0.819 256 E CB -0.107 29.610 29.700 0.028 0.000 0.745 256 E HN 0.475 nan 8.360 nan 0.000 0.477 257 V N 0.357 120.283 119.914 0.020 0.000 2.492 257 V HA -0.169 3.951 4.120 -0.000 0.000 0.241 257 V C 2.392 178.500 176.094 0.023 0.000 1.041 257 V CA 1.519 63.831 62.300 0.020 0.000 1.057 257 V CB -0.096 31.733 31.823 0.011 0.000 0.711 257 V HN 0.331 nan 8.190 nan 0.000 0.468 258 S N 0.127 115.839 115.700 0.020 0.000 2.382 258 S HA -0.257 4.212 4.470 -0.000 0.000 0.228 258 S C 1.622 176.243 174.600 0.034 0.000 1.027 258 S CA 1.680 59.892 58.200 0.021 0.000 0.991 258 S CB -0.598 62.612 63.200 0.016 0.000 0.823 258 S HN 0.547 nan 8.310 nan 0.000 0.469 259 D N 1.454 121.878 120.400 0.039 0.000 2.182 259 D HA -0.055 4.584 4.640 -0.000 0.000 0.201 259 D C 2.041 178.395 176.300 0.092 0.000 0.986 259 D CA 1.102 55.136 54.000 0.057 0.000 0.847 259 D CB -0.405 40.419 40.800 0.041 0.000 0.942 259 D HN 0.407 nan 8.370 nan 0.000 0.467 260 V N 0.407 120.369 119.914 0.080 0.000 2.379 260 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 260 V C 2.682 178.858 176.094 0.136 0.000 1.044 260 V CA 0.787 63.158 62.300 0.118 0.000 1.036 260 V CB -0.460 31.408 31.823 0.075 0.000 0.664 260 V HN 0.043 nan 8.190 nan 0.000 0.453 261 V N 0.049 120.006 119.914 0.071 0.000 2.282 261 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 261 V C 2.322 178.431 176.094 0.025 0.000 1.057 261 V CA 2.196 64.515 62.300 0.032 0.000 1.032 261 V CB -0.627 31.197 31.823 0.001 0.000 0.645 261 V HN 0.400 nan 8.190 nan 0.000 0.447 262 I N -0.692 119.904 120.570 0.044 0.000 2.179 262 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 262 I C 2.170 178.334 176.117 0.079 0.000 1.088 262 I CA 1.635 62.958 61.300 0.040 0.000 1.357 262 I CB -0.696 37.339 38.000 0.058 0.000 1.051 262 I HN 0.349 nan 8.210 nan 0.000 0.409 263 F N 0.875 120.832 119.950 0.012 0.000 2.095 263 F HA -0.223 4.303 4.527 -0.000 0.000 0.298 263 F C 2.197 178.011 175.800 0.023 0.000 1.104 263 F CA 1.719 59.731 58.000 0.021 0.000 1.232 263 F CB -0.499 38.512 39.000 0.019 0.000 0.987 263 F HN -0.052 nan 8.300 nan 0.000 0.475 264 L N -0.700 120.451 121.223 -0.120 0.000 2.191 264 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 264 L C 2.397 179.146 176.870 -0.202 0.000 1.103 264 L CA 0.972 55.687 54.840 -0.208 0.000 0.769 264 L CB -0.858 41.190 42.059 -0.017 0.000 0.908 264 L HN 0.310 nan 8.230 nan 0.000 0.438 265 C N -0.812 118.407 119.300 -0.134 0.000 2.514 265 C HA 0.011 4.470 4.460 -0.000 0.000 0.271 265 C C 1.931 176.886 174.990 -0.057 0.000 1.399 265 C CA -0.059 58.910 59.018 -0.082 0.000 1.765 265 C CB -0.883 26.802 27.740 -0.091 0.000 1.893 265 C HN 0.579 nan 8.230 nan 0.000 0.531 266 S N 1.330 116.950 115.700 -0.132 0.000 2.593 266 S HA 0.128 4.598 4.470 -0.000 0.000 0.269 266 S C 1.195 175.710 174.600 -0.143 0.000 1.334 266 S CA 0.386 58.524 58.200 -0.104 0.000 1.015 266 S CB 0.831 63.968 63.200 -0.107 0.000 0.912 266 S HN 0.585 nan 8.310 nan 0.000 0.541 267 S N 1.421 117.076 115.700 -0.076 0.000 2.447 267 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 267 S C 1.422 175.983 174.600 -0.065 0.000 1.006 267 S CA 0.587 58.752 58.200 -0.058 0.000 0.957 267 S CB -0.529 62.651 63.200 -0.034 0.000 0.773 267 S HN 0.786 nan 8.310 nan 0.000 0.507 268 K N 1.321 121.670 120.400 -0.086 0.000 2.280 268 K HA 0.138 4.458 4.320 -0.000 0.000 0.202 268 K C 1.595 178.131 176.600 -0.106 0.000 1.047 268 K CA 1.002 57.266 56.287 -0.040 0.000 0.942 268 K CB -0.258 32.290 32.500 0.080 0.000 0.739 268 K HN 0.522 nan 8.250 nan 0.000 0.457 269 A N 1.537 124.160 122.820 -0.329 0.000 2.462 269 A HA 0.015 4.335 4.320 -0.000 0.000 0.261 269 A C 1.328 178.850 177.584 -0.103 0.000 1.323 269 A CA -0.178 51.666 52.037 -0.321 0.000 0.913 269 A CB -0.299 18.264 19.000 -0.728 0.000 1.028 269 A HN 0.292 nan 8.150 nan 0.000 0.511 270 K N -1.871 118.512 120.400 -0.028 0.000 2.504 270 K HA -0.057 4.263 4.320 -0.000 0.000 0.195 270 K C 0.983 177.642 176.600 0.097 0.000 1.036 270 K CA 1.035 57.337 56.287 0.024 0.000 0.984 270 K CB -0.324 32.196 32.500 0.034 0.000 0.788 270 K HN 0.378 nan 8.250 nan 0.000 0.488 271 Y N 1.382 121.676 120.300 -0.011 0.000 2.458 271 Y HA 0.354 4.904 4.550 -0.000 0.000 0.256 271 Y C -0.025 175.881 175.900 0.010 0.000 1.159 271 Y CA -0.945 57.159 58.100 0.007 0.000 1.261 271 Y CB 0.548 39.018 38.460 0.016 0.000 1.119 271 Y HN -0.092 nan 8.280 nan 0.000 0.524 272 I N 1.017 121.610 120.570 0.039 0.000 2.337 272 I HA 0.208 4.377 4.170 -0.000 0.000 0.291 272 I C 0.197 176.283 176.117 -0.051 0.000 1.046 272 I CA 0.171 61.472 61.300 0.001 0.000 1.324 272 I CB 0.943 38.967 38.000 0.041 0.000 1.409 272 I HN -0.068 nan 8.210 nan 0.000 0.494 273 T N 3.557 118.065 114.554 -0.078 0.000 2.894 273 T HA 0.544 4.894 4.350 -0.000 0.000 0.309 273 T C 0.432 175.100 174.700 -0.052 0.000 1.208 273 T CA 0.271 62.331 62.100 -0.066 0.000 1.016 273 T CB 1.547 70.365 68.868 -0.082 0.000 1.192 273 T HN 0.923 nan 8.240 nan 0.000 0.491 274 G N 2.090 110.868 108.800 -0.038 0.000 2.155 274 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 274 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 274 G C 0.226 175.115 174.900 -0.019 0.000 0.983 274 G CA 0.978 46.061 45.100 -0.029 0.000 0.676 274 G HN 1.428 nan 8.290 nan 0.000 0.528 275 T N -2.775 111.771 114.554 -0.013 0.000 2.912 275 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 275 T C 0.085 174.785 174.700 0.000 0.000 1.030 275 T CA -0.235 61.864 62.100 -0.002 0.000 1.020 275 T CB 2.392 71.267 68.868 0.012 0.000 1.056 275 T HN 1.249 nan 8.240 nan 0.000 0.480 276 C N 3.654 122.955 119.300 0.001 0.000 2.322 276 C HA 0.750 5.209 4.460 -0.000 0.000 0.324 276 C C -0.372 174.624 174.990 0.010 0.000 1.284 276 C CA -0.386 58.632 59.018 0.001 0.000 1.606 276 C CB -0.485 27.249 27.740 -0.010 0.000 2.251 276 C HN 0.828 nan 8.230 nan 0.000 0.502 277 V N 7.591 127.516 119.914 0.019 0.000 2.350 277 V HA 0.309 4.429 4.120 -0.000 0.000 0.276 277 V C 0.259 176.364 176.094 0.018 0.000 1.028 277 V CA -0.301 62.015 62.300 0.027 0.000 0.860 277 V CB 0.898 32.750 31.823 0.049 0.000 0.990 277 V HN 0.844 nan 8.190 nan 0.000 0.453 278 K N 3.476 123.884 120.400 0.013 0.000 2.368 278 K HA 0.405 4.725 4.320 -0.000 0.000 0.282 278 K C -0.569 176.041 176.600 0.017 0.000 1.035 278 K CA -0.181 56.113 56.287 0.011 0.000 0.973 278 K CB 1.203 33.707 32.500 0.007 0.000 0.957 278 K HN 0.485 nan 8.250 nan 0.000 0.474 279 V N 4.482 124.408 119.914 0.020 0.000 2.266 279 V HA 0.065 4.185 4.120 -0.000 0.000 0.266 279 V C -0.255 175.858 176.094 0.031 0.000 1.036 279 V CA -0.433 61.882 62.300 0.025 0.000 0.828 279 V CB 0.427 32.265 31.823 0.025 0.000 1.081 279 V HN 0.915 nan 8.190 nan 0.000 0.449 280 D N 1.667 122.089 120.400 0.036 0.000 2.538 280 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 280 D C 1.303 177.638 176.300 0.059 0.000 1.297 280 D CA 0.392 54.429 54.000 0.062 0.000 0.804 280 D CB 0.599 41.450 40.800 0.084 0.000 1.122 280 D HN 0.603 nan 8.370 nan 0.000 0.519 281 G N 0.778 109.588 108.800 0.016 0.000 2.296 281 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.282 281 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.282 281 G C 1.273 176.155 174.900 -0.030 0.000 1.014 281 G CA 0.844 45.919 45.100 -0.042 0.000 0.812 281 G HN 1.454 nan 8.290 nan 0.000 0.508 282 G N -2.025 106.782 108.800 0.011 0.000 2.159 282 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.256 282 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.256 282 G C 0.908 175.864 174.900 0.093 0.000 0.977 282 G CA 1.133 46.247 45.100 0.023 0.000 0.652 282 G HN 1.378 nan 8.290 nan 0.000 0.531 283 Y N 2.529 122.808 120.300 -0.035 0.000 2.224 283 Y HA -0.118 4.432 4.550 -0.000 0.000 0.289 283 Y C 2.795 178.681 175.900 -0.023 0.000 1.146 283 Y CA 2.157 60.241 58.100 -0.026 0.000 1.182 283 Y CB -0.502 37.944 38.460 -0.023 0.000 0.983 283 Y HN 0.632 nan 8.280 nan 0.000 0.524 284 S N -0.760 114.904 115.700 -0.059 0.000 2.547 284 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 284 S C 1.679 176.219 174.600 -0.100 0.000 0.980 284 S CA 0.979 59.094 58.200 -0.142 0.000 0.941 284 S CB -0.866 62.286 63.200 -0.080 0.000 0.763 284 S HN 0.489 nan 8.310 nan 0.000 0.532 285 L N 1.996 123.188 121.223 -0.052 0.000 2.558 285 L HA 0.139 4.479 4.340 -0.000 0.000 0.225 285 L C 1.482 178.330 176.870 -0.036 0.000 1.128 285 L CA 0.354 55.173 54.840 -0.035 0.000 0.868 285 L CB -0.942 41.109 42.059 -0.013 0.000 1.006 285 L HN 0.431 nan 8.230 nan 0.000 0.454 286 T N -0.362 114.160 114.554 -0.053 0.000 2.849 286 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 286 T C 0.075 174.738 174.700 -0.062 0.000 1.004 286 T CA -0.726 61.355 62.100 -0.031 0.000 1.021 286 T CB 1.467 70.352 68.868 0.027 0.000 1.013 286 T HN 0.345 nan 8.240 nan 0.000 0.527 287 R N 0.014 120.497 120.500 -0.028 0.000 2.836 287 R HA 0.784 5.124 4.340 -0.000 0.000 0.269 287 R C -0.348 175.948 176.300 -0.007 0.000 1.010 287 R CA -1.262 54.821 56.100 -0.029 0.000 0.930 287 R CB 1.222 31.510 30.300 -0.020 0.000 1.218 287 R HN 0.780 nan 8.270 nan 0.000 0.473 288 A N 0.000 122.816 122.820 -0.007 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.043 52.037 0.010 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486