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 3pei_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIVVNNQSTL AAELXIVAQE NLQKLVEQTX XXXXXXXLDR RIFKAKSGEV DATA SEQUENCE LPLLHGDKIV ILLGLGLRQD FIASEYDKII AKAAEQLKKL AIKEISVDID DATA SEQUENCE YAFENDNVKQ FTLDTVRALI SETYVFDQLK TEKENYSLEQ IELVYSGDQD DATA SEQUENCE IEDSAKIGSA IACGQNYAKD LQNLPANICT TDYXLNEARE LTSKYATFSL DATA SEQUENCE DYLDQDAXAE LGXGCALAVG RGSYXSNYTV CXEYKGGNEG DAPIVLVGKG DATA SEQUENCE LVFDNGXXXX XXXXXXXXXK XDXGGVAAVX GTXKAIAXLN LPVNVVGVXG DATA SEQUENCE LAENXXXXXX YRPGDVLKSX KGITVEVSNT DAEGRLVLCD TLTYIGKYKP DATA SEQUENCE KAVIDLATLT GAXIISLGDA YSGXFANSDK LANSLEQAAN ASNDLIWRLP DATA SEQUENCE LHKPYLKKIE SKVADXDNCG RDRSAGSIVA ALFLSKFTED YEWAHLDIAG DATA SEQUENCE SAXGDXASCK ASGRPVPLLV HYLISQAKEN L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 I N 5.512 126.089 120.570 0.011 0.000 2.355 3 I HA 0.380 4.550 4.170 0.000 0.000 0.288 3 I C 0.252 176.381 176.117 0.019 0.000 0.999 3 I CA -0.816 60.493 61.300 0.016 0.000 1.163 3 I CB 0.881 38.890 38.000 0.015 0.000 1.316 3 I HN 0.453 nan 8.210 nan 0.000 0.454 4 V N 4.815 124.744 119.914 0.025 0.000 3.141 4 V HA 0.836 4.956 4.120 0.000 0.000 0.312 4 V C -0.632 175.486 176.094 0.041 0.000 1.157 4 V CA -0.767 61.551 62.300 0.029 0.000 1.041 4 V CB 2.585 34.424 31.823 0.027 0.000 1.071 4 V HN 0.329 nan 8.190 nan 0.000 0.441 5 V N 1.931 121.874 119.914 0.047 0.000 2.735 5 V HA 0.759 4.879 4.120 0.000 0.000 0.310 5 V C -0.585 175.550 176.094 0.068 0.000 1.061 5 V CA -0.232 62.108 62.300 0.067 0.000 0.913 5 V CB 1.846 33.714 31.823 0.075 0.000 1.005 5 V HN 1.181 nan 8.190 nan 0.000 0.428 6 N N 1.938 120.687 118.700 0.082 0.000 2.927 6 N HA 0.347 5.087 4.740 0.000 0.000 0.248 6 N C -0.233 175.317 175.510 0.067 0.000 1.443 6 N CA -0.462 52.625 53.050 0.063 0.000 0.870 6 N CB 1.720 40.236 38.487 0.048 0.000 1.444 6 N HN 0.597 nan 8.380 nan 0.000 0.519 7 N N -0.343 118.378 118.700 0.035 0.000 2.203 7 N HA 0.107 4.847 4.740 0.000 0.000 0.207 7 N C -0.544 174.972 175.510 0.010 0.000 1.130 7 N CA 0.135 53.189 53.050 0.007 0.000 0.861 7 N CB 0.132 38.599 38.487 -0.033 0.000 1.005 7 N HN 0.699 nan 8.380 nan 0.000 0.507 8 Q N -1.964 117.853 119.800 0.028 0.000 2.626 8 Q HA 0.455 4.795 4.340 0.000 0.000 0.300 8 Q C -1.522 174.503 176.000 0.042 0.000 0.988 8 Q CA -1.078 54.745 55.803 0.032 0.000 0.761 8 Q CB 0.919 29.671 28.738 0.022 0.000 1.494 8 Q HN -0.033 nan 8.270 nan 0.000 0.439 9 S N -0.138 115.588 115.700 0.043 0.000 2.480 9 S HA 0.417 4.887 4.470 0.000 0.000 0.286 9 S C 0.143 174.762 174.600 0.031 0.000 1.180 9 S CA 0.370 58.595 58.200 0.042 0.000 1.075 9 S CB 0.924 64.152 63.200 0.047 0.000 0.996 9 S HN 0.780 nan 8.310 nan 0.000 0.487 10 T N 2.863 117.435 114.554 0.029 0.000 3.087 10 T HA 0.365 4.715 4.350 0.000 0.000 0.283 10 T C 0.307 175.019 174.700 0.021 0.000 0.956 10 T CA -0.325 61.789 62.100 0.022 0.000 0.894 10 T CB -0.396 68.484 68.868 0.020 0.000 1.160 10 T HN 0.500 nan 8.240 nan 0.000 0.532 11 L N 0.640 121.877 121.223 0.023 0.000 2.448 11 L HA 0.768 5.108 4.340 0.000 0.000 0.258 11 L C 1.852 178.735 176.870 0.021 0.000 1.104 11 L CA -0.771 54.082 54.840 0.022 0.000 0.800 11 L CB 0.620 42.693 42.059 0.024 0.000 1.241 11 L HN 0.127 nan 8.230 nan 0.000 0.472 12 A N 0.341 123.173 122.820 0.020 0.000 2.169 12 A HA 0.446 4.766 4.320 0.000 0.000 0.212 12 A C 0.746 178.344 177.584 0.023 0.000 1.153 12 A CA 0.882 52.931 52.037 0.020 0.000 0.756 12 A CB -0.206 18.805 19.000 0.018 0.000 0.813 12 A HN 0.666 nan 8.150 nan 0.000 0.471 13 A N -0.583 122.251 122.820 0.024 0.000 2.435 13 A HA 0.692 5.012 4.320 0.000 0.000 0.304 13 A C -0.639 176.959 177.584 0.023 0.000 1.064 13 A CA -0.499 51.552 52.037 0.023 0.000 0.727 13 A CB 1.128 20.143 19.000 0.026 0.000 1.284 13 A HN 0.269 nan 8.150 nan 0.000 0.415 14 E N 0.968 121.178 120.200 0.015 0.000 2.293 14 E HA 0.596 4.946 4.350 0.000 0.000 0.270 14 E C -1.807 174.795 176.600 0.003 0.000 0.879 14 E CA -0.575 55.835 56.400 0.017 0.000 0.756 14 E CB 1.881 31.592 29.700 0.019 0.000 1.208 14 E HN 0.618 nan 8.360 nan 0.000 0.428 18 V N 4.727 124.707 119.914 0.110 0.000 2.376 18 V HA 0.650 4.770 4.120 0.000 0.000 0.287 18 V C 0.637 176.709 176.094 -0.037 0.000 1.015 18 V CA -0.615 61.736 62.300 0.086 0.000 0.834 18 V CB 1.612 33.550 31.823 0.191 0.000 1.001 18 V HN 0.781 nan 8.190 nan 0.000 0.428 19 A N 3.172 125.861 122.820 -0.217 0.000 2.477 19 A HA 0.223 4.543 4.320 0.000 0.000 0.246 19 A C 1.239 178.794 177.584 -0.049 0.000 1.078 19 A CA 0.107 51.943 52.037 -0.335 0.000 0.770 19 A CB 0.365 19.042 19.000 -0.539 0.000 1.011 19 A HN 0.970 nan 8.150 nan 0.000 0.494 20 Q N 0.821 120.631 119.800 0.017 0.000 2.135 20 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 20 Q C 1.669 177.695 176.000 0.042 0.000 0.981 20 Q CA 1.954 57.769 55.803 0.020 0.000 0.856 20 Q CB -0.052 28.702 28.738 0.027 0.000 0.902 20 Q HN 0.918 nan 8.270 nan 0.000 0.425 21 E N -0.223 120.023 120.200 0.078 0.000 2.333 21 E HA -0.178 4.172 4.350 0.000 0.000 0.198 21 E C 0.634 177.275 176.600 0.067 0.000 1.007 21 E CA 0.823 57.265 56.400 0.070 0.000 0.845 21 E CB -0.230 29.520 29.700 0.083 0.000 0.766 21 E HN 0.417 nan 8.360 nan 0.000 0.507 22 N N 0.448 119.193 118.700 0.076 0.000 2.236 22 N HA 0.037 4.777 4.740 0.000 0.000 0.196 22 N C 1.503 177.098 175.510 0.142 0.000 1.114 22 N CA -0.087 53.038 53.050 0.125 0.000 0.859 22 N CB 0.242 38.832 38.487 0.171 0.000 0.982 22 N HN 0.098 nan 8.380 nan 0.000 0.493 23 L N 1.598 122.872 121.223 0.085 0.000 2.012 23 L HA -0.167 4.173 4.340 0.000 0.000 0.210 23 L C 2.320 179.228 176.870 0.062 0.000 1.073 23 L CA 1.916 56.800 54.840 0.073 0.000 0.748 23 L CB -0.626 41.456 42.059 0.038 0.000 0.891 23 L HN 0.146 nan 8.230 nan 0.000 0.431 24 Q N -0.532 119.303 119.800 0.058 0.000 2.061 24 Q HA -0.312 4.028 4.340 0.000 0.000 0.204 24 Q C 2.337 178.376 176.000 0.065 0.000 0.984 24 Q CA 2.339 58.173 55.803 0.051 0.000 0.846 24 Q CB -0.167 28.597 28.738 0.043 0.000 0.902 24 Q HN 0.560 nan 8.270 nan 0.000 0.421 25 K N 0.029 120.488 120.400 0.099 0.000 2.103 25 K HA -0.213 4.107 4.320 0.000 0.000 0.207 25 K C 1.994 178.698 176.600 0.174 0.000 1.048 25 K CA 1.372 57.744 56.287 0.141 0.000 0.930 25 K CB -0.303 32.302 32.500 0.175 0.000 0.716 25 K HN 0.233 nan 8.250 nan 0.000 0.444 26 L N 0.620 121.909 121.223 0.110 0.000 2.083 26 L HA -0.102 4.238 4.340 0.000 0.000 0.209 26 L C 1.959 178.771 176.870 -0.096 0.000 1.083 26 L CA 1.391 56.115 54.840 -0.193 0.000 0.752 26 L CB -0.397 41.377 42.059 -0.476 0.000 0.899 26 L HN 0.068 nan 8.230 nan 0.000 0.433 27 V N -0.115 119.787 119.914 -0.021 0.000 2.343 27 V HA -0.288 3.832 4.120 0.000 0.000 0.247 27 V C 2.526 178.628 176.094 0.013 0.000 1.051 27 V CA 2.070 64.370 62.300 0.001 0.000 1.036 27 V CB -0.512 31.326 31.823 0.024 0.000 0.654 27 V HN 0.527 nan 8.190 nan 0.000 0.451 28 E N -0.480 119.739 120.200 0.031 0.000 2.077 28 E HA -0.228 4.122 4.350 0.000 0.000 0.193 28 E C 2.376 178.998 176.600 0.036 0.000 0.989 28 E CA 1.276 57.697 56.400 0.035 0.000 0.800 28 E CB -0.156 29.571 29.700 0.045 0.000 0.746 28 E HN 0.630 nan 8.360 nan 0.000 0.452 29 Q N 0.562 120.393 119.800 0.052 0.000 2.124 29 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 29 Q C 1.178 177.194 176.000 0.027 0.000 0.977 29 Q CA 0.895 56.733 55.803 0.058 0.000 0.850 29 Q CB -0.753 28.059 28.738 0.124 0.000 0.901 29 Q HN 0.242 nan 8.270 nan 0.000 0.429 40 D N 0.120 120.541 120.400 0.035 0.000 2.218 40 D HA -0.256 4.384 4.640 0.000 0.000 0.194 40 D C 2.086 178.414 176.300 0.046 0.000 1.007 40 D CA 1.742 55.764 54.000 0.038 0.000 0.879 40 D CB 0.297 41.123 40.800 0.044 0.000 0.918 40 D HN 0.397 nan 8.370 nan 0.000 0.449 41 R N 0.583 121.108 120.500 0.042 0.000 2.061 41 R HA -0.011 4.329 4.340 0.000 0.000 0.230 41 R C 2.065 178.396 176.300 0.053 0.000 1.140 41 R CA 1.330 57.457 56.100 0.045 0.000 0.940 41 R CB -0.253 30.066 30.300 0.032 0.000 0.839 41 R HN -0.057 nan 8.270 nan 0.000 0.429 42 R N 0.410 120.935 120.500 0.041 0.000 2.153 42 R HA -0.005 4.335 4.340 0.000 0.000 0.218 42 R C 2.077 178.402 176.300 0.041 0.000 1.072 42 R CA 1.065 57.184 56.100 0.032 0.000 0.990 42 R CB -0.485 29.829 30.300 0.022 0.000 0.889 42 R HN 0.430 nan 8.270 nan 0.000 0.452 43 I N 0.084 120.693 120.570 0.065 0.000 2.286 43 I HA -0.079 4.091 4.170 0.000 0.000 0.245 43 I C 0.287 176.480 176.117 0.127 0.000 1.104 43 I CA 0.935 62.281 61.300 0.077 0.000 1.397 43 I CB 0.000 38.041 38.000 0.068 0.000 1.072 43 I HN -0.003 nan 8.210 nan 0.000 0.417 44 F N 1.472 121.412 119.950 -0.016 0.000 2.427 44 F HA 0.421 4.948 4.527 -0.000 0.000 0.346 44 F C 0.714 176.509 175.800 -0.008 0.000 1.120 44 F CA -0.697 57.294 58.000 -0.015 0.000 1.033 44 F CB 0.893 39.877 39.000 -0.028 0.000 1.126 44 F HN -0.182 nan 8.300 nan 0.000 0.462 45 K N 4.836 124.878 120.400 -0.596 0.000 2.387 45 K HA 0.421 4.741 4.320 0.000 0.000 0.203 45 K C 0.505 176.714 176.600 -0.652 0.000 1.030 45 K CA 0.409 56.418 56.287 -0.463 0.000 1.099 45 K CB 0.665 33.030 32.500 -0.225 0.000 0.863 45 K HN 0.822 nan 8.250 nan 0.000 0.529 46 A N 1.806 123.777 122.820 -1.415 0.000 2.869 46 A HA -0.229 4.091 4.320 0.000 0.000 0.280 46 A C -0.233 177.160 177.584 -0.318 0.000 1.458 46 A CA 0.969 52.490 52.037 -0.858 0.000 0.776 46 A CB -1.989 16.810 19.000 -0.336 0.000 1.028 46 A HN 0.330 nan 8.150 nan 0.000 0.547 47 K N 0.469 120.700 120.400 -0.282 0.000 2.168 47 K HA 0.447 4.767 4.320 0.000 0.000 0.258 47 K C 0.925 177.535 176.600 0.017 0.000 1.010 47 K CA 0.491 56.727 56.287 -0.084 0.000 0.929 47 K CB 0.737 33.193 32.500 -0.072 0.000 0.998 47 K HN 0.475 nan 8.250 nan 0.000 0.479 48 S N 1.307 117.059 115.700 0.086 0.000 2.629 48 S HA 0.164 4.634 4.470 0.000 0.000 0.302 48 S C 1.068 175.744 174.600 0.127 0.000 1.244 48 S CA 1.151 59.445 58.200 0.157 0.000 1.098 48 S CB -0.952 62.356 63.200 0.180 0.000 0.858 48 S HN 0.807 nan 8.310 nan 0.000 0.502 49 G N 3.276 112.167 108.800 0.153 0.000 2.176 49 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 49 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 49 G C -0.037 174.932 174.900 0.115 0.000 0.979 49 G CA 0.360 45.533 45.100 0.122 0.000 0.641 49 G HN 0.798 nan 8.290 nan 0.000 0.530 50 E N 0.166 120.441 120.200 0.126 0.000 2.373 50 E HA 0.468 4.818 4.350 0.000 0.000 0.267 50 E C -0.367 176.400 176.600 0.278 0.000 1.032 50 E CA -0.258 56.233 56.400 0.153 0.000 0.889 50 E CB 0.841 30.580 29.700 0.065 0.000 0.984 50 E HN 0.208 nan 8.360 nan 0.000 0.425 51 V N 5.539 125.583 119.914 0.216 0.000 2.686 51 V HA 0.364 4.484 4.120 0.000 0.000 0.306 51 V C -1.121 175.020 176.094 0.080 0.000 1.065 51 V CA -0.850 61.532 62.300 0.136 0.000 0.894 51 V CB 1.667 33.526 31.823 0.060 0.000 1.004 51 V HN 0.586 nan 8.190 nan 0.000 0.424 52 L N 8.348 129.539 121.223 -0.053 0.000 2.457 52 L HA 0.717 5.057 4.340 0.000 0.000 0.266 52 L C -2.686 174.081 176.870 -0.171 0.000 0.979 52 L CA -1.490 53.289 54.840 -0.102 0.000 0.857 52 L CB 2.563 44.537 42.059 -0.143 0.000 1.213 52 L HN 0.418 nan 8.230 nan 0.000 0.418 53 P HA 0.299 nan 4.420 nan 0.000 0.293 53 P C -1.187 176.020 177.300 -0.156 0.000 1.313 53 P CA -0.212 62.814 63.100 -0.123 0.000 0.787 53 P CB 1.052 32.706 31.700 -0.077 0.000 0.910 54 L N 5.022 126.114 121.223 -0.218 0.000 2.264 54 L HA 0.285 4.625 4.340 0.000 0.000 0.287 54 L C 0.714 177.455 176.870 -0.215 0.000 1.039 54 L CA -0.695 53.938 54.840 -0.345 0.000 0.829 54 L CB 0.694 42.373 42.059 -0.634 0.000 1.211 54 L HN 0.234 nan 8.230 nan 0.000 0.427 55 L N 1.880 123.037 121.223 -0.111 0.000 2.741 55 L HA 0.107 4.447 4.340 0.000 0.000 0.237 55 L C 1.832 178.762 176.870 0.100 0.000 1.178 55 L CA -0.037 54.804 54.840 0.001 0.000 0.973 55 L CB -1.216 40.839 42.059 -0.006 0.000 1.255 55 L HN 0.584 nan 8.230 nan 0.000 0.498 56 H N -0.094 118.962 119.070 -0.023 0.000 2.276 56 H HA 0.102 4.658 4.556 0.000 0.000 0.301 56 H C 1.257 176.576 175.328 -0.016 0.000 1.073 56 H CA 0.479 56.516 56.048 -0.019 0.000 1.311 56 H CB -1.245 28.505 29.762 -0.020 0.000 1.379 56 H HN 0.160 nan 8.280 nan 0.000 0.494 57 G N -0.020 108.925 108.800 0.242 0.000 2.716 57 G HA2 -0.093 3.867 3.960 0.000 0.000 0.251 57 G HA3 -0.093 3.867 3.960 0.000 0.000 0.251 57 G C 0.477 175.399 174.900 0.038 0.000 1.224 57 G CA 0.380 45.469 45.100 -0.019 0.000 0.891 57 G HN 0.474 nan 8.290 nan 0.000 0.561 58 D N -0.958 119.444 120.400 0.003 0.000 2.178 58 D HA -0.072 4.568 4.640 0.000 0.000 0.201 58 D C 1.249 177.563 176.300 0.023 0.000 0.980 58 D CA 0.931 54.938 54.000 0.012 0.000 0.842 58 D CB 0.006 40.806 40.800 0.000 0.000 0.948 58 D HN 0.499 nan 8.370 nan 0.000 0.472 59 K N -0.033 120.385 120.400 0.029 0.000 2.156 59 K HA 0.385 4.705 4.320 0.000 0.000 0.271 59 K C -0.363 176.267 176.600 0.051 0.000 0.995 59 K CA -0.592 55.715 56.287 0.033 0.000 0.890 59 K CB 1.429 33.944 32.500 0.026 0.000 1.073 59 K HN -0.060 nan 8.250 nan 0.000 0.454 60 I N 2.954 123.545 120.570 0.034 0.000 2.519 60 I HA 0.159 4.329 4.170 0.000 0.000 0.287 60 I C -0.617 175.504 176.117 0.007 0.000 1.047 60 I CA -0.898 60.414 61.300 0.021 0.000 1.381 60 I CB 1.402 39.406 38.000 0.007 0.000 1.417 60 I HN 0.373 nan 8.210 nan 0.000 0.540 61 V N 7.483 127.381 119.914 -0.026 0.000 2.483 61 V HA 0.425 4.545 4.120 0.000 0.000 0.297 61 V C -0.180 175.846 176.094 -0.114 0.000 1.027 61 V CA -0.429 61.837 62.300 -0.056 0.000 0.855 61 V CB 1.702 33.496 31.823 -0.048 0.000 0.995 61 V HN 0.444 nan 8.190 nan 0.000 0.424 62 I N 5.881 126.390 120.570 -0.100 0.000 2.339 62 I HA 0.448 4.618 4.170 0.000 0.000 0.290 62 I C -0.487 175.524 176.117 -0.176 0.000 0.994 62 I CA -0.409 60.814 61.300 -0.128 0.000 1.191 62 I CB 1.502 39.459 38.000 -0.071 0.000 1.343 62 I HN 0.340 nan 8.210 nan 0.000 0.458 63 L N 6.897 127.930 121.223 -0.316 0.000 2.289 63 L HA 0.546 4.886 4.340 0.000 0.000 0.285 63 L C -0.702 176.002 176.870 -0.277 0.000 1.049 63 L CA -0.709 53.844 54.840 -0.478 0.000 0.804 63 L CB 1.576 42.934 42.059 -1.169 0.000 1.195 63 L HN 0.427 nan 8.230 nan 0.000 0.428 64 L N 2.583 123.793 121.223 -0.020 0.000 2.376 64 L HA 0.754 5.094 4.340 0.000 0.000 0.275 64 L C -0.009 177.057 176.870 0.326 0.000 0.987 64 L CA 0.081 55.027 54.840 0.176 0.000 0.828 64 L CB 1.766 43.893 42.059 0.114 0.000 1.249 64 L HN 0.531 nan 8.230 nan 0.000 0.409 65 G N 4.207 113.242 108.800 0.393 0.000 2.425 65 G HA2 0.497 4.457 3.960 0.000 0.000 0.302 65 G HA3 0.497 4.457 3.960 0.000 0.000 0.302 65 G C 0.120 175.133 174.900 0.188 0.000 1.159 65 G CA -0.537 44.717 45.100 0.257 0.000 0.865 65 G HN 0.724 nan 8.290 nan 0.000 0.515 66 L N 1.113 122.408 121.223 0.120 0.000 2.731 66 L HA 0.306 4.646 4.340 0.000 0.000 0.240 66 L C 1.615 178.658 176.870 0.287 0.000 1.120 66 L CA 0.469 55.424 54.840 0.192 0.000 0.913 66 L CB -0.327 41.650 42.059 -0.137 0.000 1.213 66 L HN 0.984 nan 8.230 nan 0.000 0.515 67 G N 1.177 110.079 108.800 0.170 0.000 2.645 67 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 67 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 67 G C -0.445 174.611 174.900 0.260 0.000 1.322 67 G CA -0.490 44.717 45.100 0.179 0.000 0.898 67 G HN 0.049 nan 8.290 nan 0.000 0.573 68 L N 0.052 121.405 121.223 0.217 0.000 2.379 68 L HA 0.531 4.871 4.340 0.000 0.000 0.269 68 L C 1.917 178.850 176.870 0.105 0.000 1.084 68 L CA -0.652 54.299 54.840 0.186 0.000 0.802 68 L CB 1.243 43.354 42.059 0.087 0.000 1.175 68 L HN 0.677 nan 8.230 nan 0.000 0.448 69 R N 1.520 121.950 120.500 -0.116 0.000 2.091 69 R HA -0.182 4.158 4.340 0.000 0.000 0.238 69 R C 1.994 178.145 176.300 -0.249 0.000 1.136 69 R CA 1.933 57.664 56.100 -0.615 0.000 0.959 69 R CB -0.351 29.586 30.300 -0.604 0.000 0.856 69 R HN 0.760 nan 8.270 nan 0.000 0.437 70 Q N -0.679 119.059 119.800 -0.103 0.000 2.488 70 Q HA -0.094 4.246 4.340 0.000 0.000 0.211 70 Q C -0.129 175.873 176.000 0.004 0.000 0.967 70 Q CA 1.422 57.198 55.803 -0.045 0.000 0.926 70 Q CB 0.174 28.896 28.738 -0.027 0.000 0.992 70 Q HN 0.308 nan 8.270 nan 0.000 0.506 71 D N -0.126 120.302 120.400 0.048 0.000 2.398 71 D HA 0.123 4.763 4.640 0.000 0.000 0.210 71 D C -0.845 175.527 176.300 0.121 0.000 1.094 71 D CA -0.199 53.846 54.000 0.075 0.000 0.839 71 D CB 0.016 40.865 40.800 0.083 0.000 0.963 71 D HN 0.129 nan 8.370 nan 0.000 0.506 72 F N 2.493 122.423 119.950 -0.033 0.000 2.421 72 F HA 0.269 4.796 4.527 -0.000 0.000 0.358 72 F C -0.101 175.703 175.800 0.007 0.000 1.115 72 F CA -0.778 57.229 58.000 0.013 0.000 1.160 72 F CB 0.481 39.457 39.000 -0.039 0.000 1.123 72 F HN -0.229 nan 8.300 nan 0.000 0.508 73 I N 7.714 127.973 120.570 -0.518 0.000 2.328 73 I HA 0.239 4.410 4.170 0.000 0.000 0.287 73 I C 1.105 176.823 176.117 -0.666 0.000 1.012 73 I CA -0.312 60.745 61.300 -0.406 0.000 1.195 73 I CB 0.664 38.529 38.000 -0.225 0.000 1.350 73 I HN 0.792 nan 8.210 nan 0.000 0.464 74 A N 5.059 127.609 122.820 -0.449 0.000 1.978 74 A HA -0.183 4.138 4.320 0.000 0.000 0.220 74 A C 2.207 179.721 177.584 -0.116 0.000 1.170 74 A CA 2.171 54.063 52.037 -0.242 0.000 0.636 74 A CB -0.427 18.611 19.000 0.063 0.000 0.810 74 A HN 0.805 nan 8.150 nan 0.000 0.448 75 S N -0.651 114.973 115.700 -0.126 0.000 2.507 75 S HA -0.055 4.415 4.470 0.000 0.000 0.235 75 S C 1.109 175.654 174.600 -0.092 0.000 0.988 75 S CA 1.103 59.244 58.200 -0.098 0.000 0.944 75 S CB -0.121 62.993 63.200 -0.143 0.000 0.762 75 S HN 0.551 nan 8.310 nan 0.000 0.526 76 E N -0.068 120.060 120.200 -0.120 0.000 2.474 76 E HA 0.130 4.480 4.350 0.000 0.000 0.195 76 E C 0.819 177.422 176.600 0.005 0.000 1.039 76 E CA -0.102 56.246 56.400 -0.085 0.000 0.881 76 E CB -0.236 29.390 29.700 -0.123 0.000 0.970 76 E HN 0.695 nan 8.360 nan 0.000 0.486 77 Y N 2.437 122.678 120.300 -0.099 0.000 2.224 77 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 77 Y C 1.218 177.137 175.900 0.032 0.000 1.146 77 Y CA 1.539 59.656 58.100 0.028 0.000 1.182 77 Y CB -0.011 38.527 38.460 0.130 0.000 0.983 77 Y HN -0.037 nan 8.280 nan 0.000 0.524 78 D N -0.125 120.232 120.400 -0.071 0.000 2.149 78 D HA -0.173 4.467 4.640 0.000 0.000 0.198 78 D C 1.998 178.229 176.300 -0.114 0.000 0.990 78 D CA 1.552 55.466 54.000 -0.143 0.000 0.839 78 D CB -0.120 40.637 40.800 -0.072 0.000 0.948 78 D HN 0.194 nan 8.370 nan 0.000 0.460 79 K N -0.127 120.237 120.400 -0.060 0.000 2.148 79 K HA 0.029 4.349 4.320 0.000 0.000 0.204 79 K C 1.964 178.549 176.600 -0.025 0.000 1.050 79 K CA 0.501 56.767 56.287 -0.035 0.000 0.942 79 K CB -0.051 32.437 32.500 -0.020 0.000 0.724 79 K HN 0.213 nan 8.250 nan 0.000 0.446 80 I N 0.237 120.797 120.570 -0.017 0.000 2.193 80 I HA -0.218 3.952 4.170 0.000 0.000 0.240 80 I C 1.709 177.792 176.117 -0.057 0.000 1.084 80 I CA 0.700 62.013 61.300 0.023 0.000 1.365 80 I CB -0.216 37.883 38.000 0.166 0.000 1.064 80 I HN 0.067 nan 8.210 nan 0.000 0.410 81 I N 1.393 121.829 120.570 -0.223 0.000 2.264 81 I HA -0.302 3.868 4.170 0.000 0.000 0.248 81 I C 2.891 178.945 176.117 -0.105 0.000 1.111 81 I CA 1.626 62.791 61.300 -0.226 0.000 1.382 81 I CB -1.486 36.274 38.000 -0.400 0.000 1.060 81 I HN 0.203 nan 8.210 nan 0.000 0.418 82 A N 0.945 123.715 122.820 -0.084 0.000 1.917 82 A HA -0.243 4.077 4.320 0.000 0.000 0.219 82 A C 2.282 179.854 177.584 -0.020 0.000 1.182 82 A CA 1.658 53.672 52.037 -0.038 0.000 0.633 82 A CB -0.417 18.567 19.000 -0.027 0.000 0.819 82 A HN 0.256 nan 8.150 nan 0.000 0.448 83 K N -0.157 120.236 120.400 -0.013 0.000 2.032 83 K HA -0.102 4.218 4.320 0.000 0.000 0.209 83 K C 2.268 178.867 176.600 -0.001 0.000 1.048 83 K CA 1.499 57.787 56.287 0.003 0.000 0.927 83 K CB -1.001 31.515 32.500 0.026 0.000 0.712 83 K HN 0.491 nan 8.250 nan 0.000 0.441 84 A N 1.382 124.201 122.820 -0.003 0.000 1.898 84 A HA -0.054 4.266 4.320 0.000 0.000 0.216 84 A C 2.426 180.005 177.584 -0.009 0.000 1.181 84 A CA 2.028 54.062 52.037 -0.005 0.000 0.620 84 A CB -0.616 18.383 19.000 -0.002 0.000 0.819 84 A HN 0.303 nan 8.150 nan 0.000 0.442 85 A N -0.046 122.768 122.820 -0.009 0.000 1.972 85 A HA -0.181 4.139 4.320 0.000 0.000 0.219 85 A C 1.861 179.428 177.584 -0.029 0.000 1.169 85 A CA 1.723 53.763 52.037 0.005 0.000 0.635 85 A CB -0.514 18.498 19.000 0.020 0.000 0.810 85 A HN 0.657 nan 8.150 nan 0.000 0.446 86 E N -0.482 119.696 120.200 -0.036 0.000 2.051 86 E HA -0.208 4.142 4.350 0.000 0.000 0.192 86 E C 2.273 178.822 176.600 -0.085 0.000 0.991 86 E CA 1.275 57.638 56.400 -0.061 0.000 0.799 86 E CB -0.158 29.519 29.700 -0.039 0.000 0.748 86 E HN 0.538 nan 8.360 nan 0.000 0.449 87 Q N 0.509 120.274 119.800 -0.057 0.000 2.084 87 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 87 Q C 2.445 178.400 176.000 -0.075 0.000 0.978 87 Q CA 1.058 56.826 55.803 -0.059 0.000 0.844 87 Q CB -0.338 28.378 28.738 -0.038 0.000 0.898 87 Q HN 0.379 nan 8.270 nan 0.000 0.426 88 L N 0.692 121.881 121.223 -0.058 0.000 1.989 88 L HA -0.219 4.121 4.340 0.000 0.000 0.211 88 L C 2.686 179.423 176.870 -0.222 0.000 1.071 88 L CA 1.469 56.290 54.840 -0.032 0.000 0.749 88 L CB -0.567 41.542 42.059 0.083 0.000 0.890 88 L HN 0.214 nan 8.230 nan 0.000 0.431 89 K N 0.854 120.975 120.400 -0.466 0.000 2.026 89 K HA -0.250 4.070 4.320 0.000 0.000 0.208 89 K C 2.247 178.564 176.600 -0.472 0.000 1.048 89 K CA 1.723 57.447 56.287 -0.939 0.000 0.929 89 K CB -0.047 32.033 32.500 -0.700 0.000 0.713 89 K HN 0.182 nan 8.250 nan 0.000 0.439 90 K N 0.809 121.056 120.400 -0.255 0.000 2.097 90 K HA -0.124 4.197 4.320 0.000 0.000 0.206 90 K C 1.780 178.315 176.600 -0.108 0.000 1.049 90 K CA 1.270 57.467 56.287 -0.150 0.000 0.933 90 K CB -0.051 32.390 32.500 -0.099 0.000 0.717 90 K HN 0.177 nan 8.250 nan 0.000 0.442 91 L N 0.470 121.637 121.223 -0.093 0.000 2.592 91 L HA 0.220 4.560 4.340 0.000 0.000 0.227 91 L C 0.743 177.605 176.870 -0.014 0.000 1.127 91 L CA 0.256 55.070 54.840 -0.043 0.000 0.884 91 L CB 0.079 42.122 42.059 -0.026 0.000 1.065 91 L HN 0.330 nan 8.230 nan 0.000 0.457 92 A N 0.585 123.382 122.820 -0.037 0.000 2.872 92 A HA -0.223 4.097 4.320 0.000 0.000 0.273 92 A C 0.318 178.018 177.584 0.193 0.000 1.442 92 A CA 0.505 52.593 52.037 0.086 0.000 0.801 92 A CB -2.565 16.479 19.000 0.073 0.000 1.031 92 A HN 0.379 nan 8.150 nan 0.000 0.582 93 I N -0.526 120.159 120.570 0.191 0.000 2.379 93 I HA 0.141 4.311 4.170 0.000 0.000 0.290 93 I C 1.334 177.586 176.117 0.224 0.000 1.063 93 I CA 0.188 61.587 61.300 0.164 0.000 1.351 93 I CB 0.975 39.037 38.000 0.103 0.000 1.410 93 I HN 0.319 nan 8.210 nan 0.000 0.505 94 K N 4.011 124.473 120.400 0.103 0.000 2.348 94 K HA 0.156 4.476 4.320 0.000 0.000 0.194 94 K C -0.245 176.351 176.600 -0.007 0.000 1.052 94 K CA 0.328 56.614 56.287 -0.002 0.000 1.004 94 K CB 0.451 32.917 32.500 -0.056 0.000 0.873 94 K HN 0.496 nan 8.250 nan 0.000 0.523 95 E N 0.969 121.181 120.200 0.020 0.000 2.191 95 E HA 0.358 4.708 4.350 0.000 0.000 0.263 95 E C -1.567 175.051 176.600 0.030 0.000 0.881 95 E CA -0.461 55.949 56.400 0.017 0.000 0.757 95 E CB 2.138 31.845 29.700 0.012 0.000 1.147 95 E HN -0.021 nan 8.360 nan 0.000 0.414 96 I N 1.514 122.103 120.570 0.031 0.000 2.499 96 I HA 0.349 4.519 4.170 0.000 0.000 0.288 96 I C -1.066 175.073 176.117 0.036 0.000 1.048 96 I CA -0.233 61.089 61.300 0.036 0.000 1.062 96 I CB 1.918 39.944 38.000 0.044 0.000 1.238 96 I HN 0.337 nan 8.210 nan 0.000 0.426 97 S N 5.723 121.446 115.700 0.038 0.000 2.513 97 S HA 0.551 5.021 4.470 0.000 0.000 0.276 97 S C -0.567 174.066 174.600 0.055 0.000 1.254 97 S CA -0.564 57.664 58.200 0.046 0.000 1.053 97 S CB 1.133 64.360 63.200 0.046 0.000 0.958 97 S HN 0.402 nan 8.310 nan 0.000 0.491 98 V N 3.692 123.646 119.914 0.068 0.000 2.326 98 V HA 0.265 4.385 4.120 0.000 0.000 0.281 98 V C -0.202 175.960 176.094 0.114 0.000 1.015 98 V CA -0.855 61.495 62.300 0.082 0.000 0.823 98 V CB 1.298 33.166 31.823 0.075 0.000 1.009 98 V HN 0.765 nan 8.190 nan 0.000 0.436 99 D N 4.739 125.213 120.400 0.123 0.000 2.295 99 D HA 0.299 4.939 4.640 0.000 0.000 0.248 99 D C 0.727 177.150 176.300 0.205 0.000 1.154 99 D CA -0.327 53.770 54.000 0.162 0.000 0.857 99 D CB 1.562 42.458 40.800 0.161 0.000 1.117 99 D HN 0.626 nan 8.370 nan 0.000 0.468 100 I N 0.084 120.792 120.570 0.230 0.000 3.974 100 I HA 0.261 4.431 4.170 0.000 0.000 0.334 100 I C 0.407 176.624 176.117 0.167 0.000 1.437 100 I CA -0.423 61.030 61.300 0.254 0.000 1.113 100 I CB 0.523 38.734 38.000 0.351 0.000 1.063 100 I HN -0.023 nan 8.210 nan 0.000 0.400 101 D N 1.345 121.826 120.400 0.136 0.000 2.310 101 D HA -0.112 4.528 4.640 0.000 0.000 0.212 101 D C 1.055 177.182 176.300 -0.290 0.000 0.965 101 D CA 1.543 55.498 54.000 -0.075 0.000 0.879 101 D CB -0.029 40.650 40.800 -0.202 0.000 0.921 101 D HN 0.584 nan 8.370 nan 0.000 0.510 102 Y N 0.083 120.374 120.300 -0.016 0.000 2.485 102 Y HA 0.391 4.941 4.550 0.000 0.000 0.260 102 Y C 1.273 177.078 175.900 -0.159 0.000 1.173 102 Y CA -0.531 57.536 58.100 -0.056 0.000 1.252 102 Y CB 0.158 38.606 38.460 -0.019 0.000 1.123 102 Y HN -0.157 nan 8.280 nan 0.000 0.524 103 A N 0.025 122.759 122.820 -0.142 0.000 2.311 103 A HA 0.313 4.633 4.320 0.000 0.000 0.272 103 A C -0.467 176.805 177.584 -0.520 0.000 1.438 103 A CA -0.373 51.370 52.037 -0.489 0.000 0.819 103 A CB -0.242 18.371 19.000 -0.646 0.000 1.336 103 A HN 0.146 nan 8.150 nan 0.000 0.528 104 F N 0.455 120.141 119.950 -0.440 0.000 2.495 104 F HA 0.171 4.698 4.527 -0.000 0.000 0.365 104 F C 1.670 177.303 175.800 -0.279 0.000 1.090 104 F CA 0.040 57.833 58.000 -0.344 0.000 1.235 104 F CB 0.190 38.944 39.000 -0.409 0.000 1.119 104 F HN 0.683 nan 8.300 nan 0.000 0.562 105 E N 1.628 121.838 120.200 0.015 0.000 2.106 105 E HA -0.239 4.111 4.350 0.000 0.000 0.192 105 E C 1.879 178.465 176.600 -0.024 0.000 0.984 105 E CA 1.259 57.646 56.400 -0.022 0.000 0.806 105 E CB -0.258 29.434 29.700 -0.013 0.000 0.750 105 E HN 0.646 nan 8.360 nan 0.000 0.458 106 N N 2.158 120.846 118.700 -0.020 0.000 2.120 106 N HA -0.139 4.601 4.740 0.000 0.000 0.188 106 N C 0.088 175.570 175.510 -0.047 0.000 1.024 106 N CA 0.955 53.979 53.050 -0.042 0.000 0.852 106 N CB -0.346 38.096 38.487 -0.075 0.000 1.003 106 N HN -0.087 nan 8.380 nan 0.000 0.424 107 D N 0.982 121.342 120.400 -0.066 0.000 2.443 107 D HA -0.015 4.625 4.640 0.000 0.000 0.239 107 D C -0.142 176.131 176.300 -0.046 0.000 1.136 107 D CA 0.068 54.028 54.000 -0.066 0.000 0.879 107 D CB 0.191 40.902 40.800 -0.148 0.000 1.195 107 D HN 0.587 nan 8.370 nan 0.000 0.443 108 N N 0.259 118.959 118.700 -0.001 0.000 2.470 108 N HA 0.077 4.817 4.740 0.000 0.000 0.268 108 N C 0.864 176.386 175.510 0.019 0.000 1.136 108 N CA -0.736 52.319 53.050 0.009 0.000 0.961 108 N CB 1.154 39.655 38.487 0.023 0.000 1.067 108 N HN 0.092 nan 8.380 nan 0.000 0.468 109 V N 1.858 121.755 119.914 -0.027 0.000 2.407 109 V HA -0.240 3.880 4.120 0.000 0.000 0.248 109 V C 2.153 178.221 176.094 -0.043 0.000 1.055 109 V CA 1.336 63.587 62.300 -0.082 0.000 1.049 109 V CB -0.881 30.755 31.823 -0.312 0.000 0.662 109 V HN 0.700 nan 8.190 nan 0.000 0.455 110 K N 0.277 120.656 120.400 -0.036 0.000 2.009 110 K HA -0.282 4.038 4.320 0.000 0.000 0.210 110 K C 2.391 179.014 176.600 0.040 0.000 1.049 110 K CA 2.123 58.402 56.287 -0.014 0.000 0.929 110 K CB -0.305 32.195 32.500 -0.001 0.000 0.714 110 K HN 0.395 nan 8.250 nan 0.000 0.440 111 Q N 0.422 120.269 119.800 0.077 0.000 2.119 111 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 111 Q C 1.767 177.846 176.000 0.133 0.000 0.972 111 Q CA 1.349 57.219 55.803 0.112 0.000 0.847 111 Q CB -0.268 28.541 28.738 0.117 0.000 0.903 111 Q HN 0.275 nan 8.270 nan 0.000 0.433 112 F N -0.073 119.869 119.950 -0.014 0.000 2.146 112 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 112 F C 1.951 177.758 175.800 0.011 0.000 1.096 112 F CA 1.851 59.834 58.000 -0.028 0.000 1.275 112 F CB -0.523 38.433 39.000 -0.074 0.000 1.008 112 F HN 0.037 nan 8.300 nan 0.000 0.480 113 T N 1.690 116.286 114.554 0.069 0.000 2.652 113 T HA -0.272 4.078 4.350 0.000 0.000 0.267 113 T C 2.151 176.834 174.700 -0.029 0.000 1.039 113 T CA 1.796 63.888 62.100 -0.013 0.000 1.153 113 T CB -0.798 68.051 68.868 -0.031 0.000 0.863 113 T HN 0.360 nan 8.240 nan 0.000 0.428 114 L N 0.952 122.178 121.223 0.004 0.000 2.013 114 L HA -0.216 4.124 4.340 0.000 0.000 0.212 114 L C 2.218 179.107 176.870 0.031 0.000 1.073 114 L CA 1.885 56.739 54.840 0.025 0.000 0.753 114 L CB -0.434 41.662 42.059 0.061 0.000 0.890 114 L HN 0.197 nan 8.230 nan 0.000 0.432 115 D N -0.937 119.480 120.400 0.028 0.000 2.117 115 D HA -0.160 4.480 4.640 0.000 0.000 0.197 115 D C 2.103 178.443 176.300 0.067 0.000 0.987 115 D CA 1.831 55.870 54.000 0.065 0.000 0.829 115 D CB -0.212 40.640 40.800 0.086 0.000 0.961 115 D HN 0.397 nan 8.370 nan 0.000 0.460 116 T N 0.668 115.199 114.554 -0.037 0.000 2.737 116 T HA -0.078 4.272 4.350 0.000 0.000 0.265 116 T C 2.299 176.976 174.700 -0.038 0.000 1.038 116 T CA 0.750 62.825 62.100 -0.042 0.000 1.144 116 T CB -0.285 68.479 68.868 -0.174 0.000 0.866 116 T HN -0.039 nan 8.240 nan 0.000 0.434 117 V N 1.501 121.402 119.914 -0.022 0.000 2.261 117 V HA -0.173 3.947 4.120 0.000 0.000 0.246 117 V C 2.630 178.724 176.094 0.000 0.000 1.047 117 V CA 1.772 64.069 62.300 -0.005 0.000 1.015 117 V CB -0.622 31.203 31.823 0.003 0.000 0.642 117 V HN 0.354 nan 8.190 nan 0.000 0.446 118 R N 0.206 120.711 120.500 0.009 0.000 2.080 118 R HA -0.210 4.130 4.340 0.000 0.000 0.236 118 R C 2.306 178.605 176.300 -0.002 0.000 1.137 118 R CA 1.935 58.044 56.100 0.015 0.000 0.943 118 R CB -0.510 29.813 30.300 0.038 0.000 0.846 118 R HN 0.493 nan 8.270 nan 0.000 0.431 119 A N 0.916 123.719 122.820 -0.029 0.000 1.933 119 A HA -0.118 4.202 4.320 0.000 0.000 0.218 119 A C 2.234 179.780 177.584 -0.064 0.000 1.175 119 A CA 1.056 53.046 52.037 -0.077 0.000 0.628 119 A CB -0.491 18.390 19.000 -0.198 0.000 0.814 119 A HN 0.367 nan 8.150 nan 0.000 0.444 120 L N -0.791 120.400 121.223 -0.054 0.000 2.046 120 L HA -0.185 4.155 4.340 0.000 0.000 0.208 120 L C 2.440 179.324 176.870 0.024 0.000 1.077 120 L CA 1.400 56.229 54.840 -0.018 0.000 0.747 120 L CB -0.345 41.710 42.059 -0.007 0.000 0.896 120 L HN 0.399 nan 8.230 nan 0.000 0.432 121 I N -1.641 118.945 120.570 0.026 0.000 2.406 121 I HA -0.246 3.924 4.170 0.000 0.000 0.249 121 I C 2.747 178.910 176.117 0.076 0.000 1.122 121 I CA 0.984 62.314 61.300 0.051 0.000 1.431 121 I CB -0.152 37.872 38.000 0.040 0.000 1.087 121 I HN 0.171 nan 8.210 nan 0.000 0.424 122 S N 0.488 116.215 115.700 0.045 0.000 2.355 122 S HA -0.162 4.308 4.470 0.000 0.000 0.222 122 S C 1.903 176.550 174.600 0.078 0.000 1.031 122 S CA 1.313 59.536 58.200 0.039 0.000 0.993 122 S CB -0.121 63.075 63.200 -0.008 0.000 0.859 122 S HN 0.326 nan 8.310 nan 0.000 0.453 123 E N 0.717 120.949 120.200 0.054 0.000 2.482 123 E HA 0.012 4.362 4.350 0.000 0.000 0.196 123 E C 1.597 178.265 176.600 0.114 0.000 1.047 123 E CA 1.000 57.438 56.400 0.063 0.000 0.869 123 E CB -0.227 29.476 29.700 0.004 0.000 0.836 123 E HN 0.811 nan 8.360 nan 0.000 0.520 124 T N -2.190 112.453 114.554 0.148 0.000 3.163 124 T HA 0.030 4.380 4.350 0.000 0.000 0.252 124 T C 0.525 175.365 174.700 0.233 0.000 1.056 124 T CA -0.583 61.639 62.100 0.204 0.000 0.947 124 T CB -0.668 68.347 68.868 0.244 0.000 1.016 124 T HN 0.009 nan 8.240 nan 0.000 0.554 125 Y N 3.023 123.380 120.300 0.095 0.000 2.610 125 Y HA 0.382 4.932 4.550 0.000 0.000 0.332 125 Y C -0.074 175.900 175.900 0.124 0.000 1.201 125 Y CA -0.736 57.424 58.100 0.100 0.000 1.465 125 Y CB 0.585 39.092 38.460 0.079 0.000 1.283 125 Y HN 0.231 nan 8.280 nan 0.000 0.563 126 V N 6.066 125.623 119.914 -0.595 0.000 2.789 126 V HA 0.586 4.706 4.120 0.000 0.000 0.311 126 V C -1.829 173.897 176.094 -0.614 0.000 1.073 126 V CA -1.099 60.918 62.300 -0.472 0.000 0.921 126 V CB 1.725 33.468 31.823 -0.134 0.000 1.009 126 V HN 0.753 nan 8.190 nan 0.000 0.426 127 F N 6.056 125.718 119.950 -0.480 0.000 2.382 127 F HA 0.740 5.267 4.527 0.000 0.000 0.361 127 F C 0.015 175.748 175.800 -0.110 0.000 1.109 127 F CA -0.826 57.023 58.000 -0.250 0.000 1.031 127 F CB 1.534 40.488 39.000 -0.076 0.000 1.234 127 F HN 0.809 nan 8.300 nan 0.000 0.445 128 D N 2.545 122.670 120.400 -0.457 0.000 2.620 128 D HA 0.022 4.663 4.640 0.000 0.000 0.260 128 D C 1.101 177.145 176.300 -0.428 0.000 1.367 128 D CA -0.034 53.749 54.000 -0.361 0.000 0.805 128 D CB -0.310 40.384 40.800 -0.177 0.000 1.096 128 D HN 0.601 nan 8.370 nan 0.000 0.488 129 Q N 0.332 119.694 119.800 -0.730 0.000 2.124 129 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 129 Q C 1.198 177.018 176.000 -0.299 0.000 0.977 129 Q CA 1.227 56.748 55.803 -0.470 0.000 0.850 129 Q CB 0.158 28.586 28.738 -0.517 0.000 0.901 129 Q HN 0.389 nan 8.270 nan 0.000 0.429 130 L N -0.076 120.950 121.223 -0.327 0.000 2.667 130 L HA 0.261 4.601 4.340 0.000 0.000 0.232 130 L C 0.119 176.927 176.870 -0.104 0.000 1.138 130 L CA -0.168 54.585 54.840 -0.145 0.000 0.921 130 L CB 0.395 42.414 42.059 -0.066 0.000 1.180 130 L HN -0.100 nan 8.230 nan 0.000 0.487 131 K N -0.512 119.808 120.400 -0.134 0.000 2.098 131 K HA 0.288 4.609 4.320 0.000 0.000 0.261 131 K C 0.909 177.467 176.600 -0.069 0.000 0.987 131 K CA -0.233 56.004 56.287 -0.084 0.000 0.916 131 K CB 1.900 34.349 32.500 -0.085 0.000 1.039 131 K HN -0.198 nan 8.250 nan 0.000 0.455 132 T N 0.489 115.016 114.554 -0.046 0.000 2.852 132 T HA -0.053 4.297 4.350 0.000 0.000 0.256 132 T C 0.046 174.725 174.700 -0.036 0.000 1.038 132 T CA 0.822 62.900 62.100 -0.037 0.000 1.141 132 T CB 0.067 68.920 68.868 -0.026 0.000 0.869 132 T HN 0.475 nan 8.240 nan 0.000 0.439 133 E N 2.200 122.381 120.200 -0.033 0.000 2.257 133 E HA 0.102 4.452 4.350 0.000 0.000 0.278 133 E C -0.530 176.047 176.600 -0.038 0.000 1.049 133 E CA -0.261 56.121 56.400 -0.029 0.000 0.876 133 E CB 0.408 30.095 29.700 -0.022 0.000 1.035 133 E HN 0.036 nan 8.360 nan 0.000 0.419 134 K N 3.137 123.516 120.400 -0.035 0.000 2.118 134 K HA 0.135 4.455 4.320 0.000 0.000 0.267 134 K C 0.726 177.313 176.600 -0.022 0.000 0.991 134 K CA -0.252 56.011 56.287 -0.040 0.000 0.916 134 K CB 1.010 33.487 32.500 -0.038 0.000 1.041 134 K HN 0.545 nan 8.250 nan 0.000 0.455 135 E N 1.173 121.362 120.200 -0.018 0.000 2.152 135 E HA -0.127 4.223 4.350 0.000 0.000 0.192 135 E C -0.413 176.215 176.600 0.047 0.000 0.983 135 E CA 0.348 56.756 56.400 0.014 0.000 0.818 135 E CB -0.145 29.569 29.700 0.023 0.000 0.758 135 E HN 0.655 nan 8.360 nan 0.000 0.467 136 N N -0.184 118.533 118.700 0.028 0.000 2.714 136 N HA -0.266 4.474 4.740 0.000 0.000 0.252 136 N C -1.101 174.463 175.510 0.090 0.000 1.014 136 N CA 0.433 53.502 53.050 0.032 0.000 0.735 136 N CB -1.204 37.296 38.487 0.021 0.000 0.924 136 N HN 0.269 nan 8.380 nan 0.000 0.540 137 Y N 0.501 120.782 120.300 -0.031 0.000 2.406 137 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 137 Y C -0.596 175.292 175.900 -0.020 0.000 0.975 137 Y CA -0.448 57.638 58.100 -0.023 0.000 1.056 137 Y CB 1.573 40.021 38.460 -0.021 0.000 1.210 137 Y HN 0.150 nan 8.280 nan 0.000 0.448 138 S N 5.439 120.542 115.700 -0.994 0.000 2.578 138 S HA 0.522 4.992 4.470 0.000 0.000 0.272 138 S C -2.094 172.071 174.600 -0.724 0.000 1.145 138 S CA -1.115 56.638 58.200 -0.746 0.000 0.835 138 S CB 0.851 63.888 63.200 -0.272 0.000 1.104 138 S HN 0.785 nan 8.310 nan 0.000 0.458 139 L N 2.165 123.151 121.223 -0.396 0.000 2.367 139 L HA 0.388 4.728 4.340 0.000 0.000 0.275 139 L C 1.259 178.046 176.870 -0.137 0.000 1.129 139 L CA -0.053 54.664 54.840 -0.206 0.000 0.839 139 L CB 0.679 42.698 42.059 -0.067 0.000 1.133 139 L HN 0.913 nan 8.230 nan 0.000 0.453 140 E N 1.718 121.855 120.200 -0.104 0.000 2.340 140 E HA 0.065 4.415 4.350 0.000 0.000 0.198 140 E C 0.082 176.662 176.600 -0.034 0.000 0.961 140 E CA 0.111 56.471 56.400 -0.066 0.000 0.905 140 E CB 0.875 30.537 29.700 -0.062 0.000 0.884 140 E HN 0.520 nan 8.360 nan 0.000 0.491 141 Q N 0.894 120.680 119.800 -0.023 0.000 2.295 141 Q HA 0.388 4.728 4.340 0.000 0.000 0.268 141 Q C -1.851 174.153 176.000 0.007 0.000 1.010 141 Q CA -0.316 55.484 55.803 -0.005 0.000 0.856 141 Q CB 1.719 30.457 28.738 -0.000 0.000 1.349 141 Q HN 0.039 nan 8.270 nan 0.000 0.412 142 I N 2.995 123.573 120.570 0.013 0.000 2.389 142 I HA 0.314 4.484 4.170 0.000 0.000 0.288 142 I C -0.497 175.636 176.117 0.028 0.000 0.999 142 I CA -0.473 60.840 61.300 0.023 0.000 1.129 142 I CB 1.894 39.908 38.000 0.023 0.000 1.288 142 I HN 0.583 nan 8.210 nan 0.000 0.444 143 E N 7.578 127.800 120.200 0.035 0.000 2.073 143 E HA 0.310 4.660 4.350 0.000 0.000 0.269 143 E C -1.276 175.358 176.600 0.056 0.000 0.917 143 E CA -0.803 55.622 56.400 0.042 0.000 0.757 143 E CB 1.343 31.067 29.700 0.040 0.000 1.111 143 E HN 0.514 nan 8.360 nan 0.000 0.410 144 L N 5.408 126.668 121.223 0.062 0.000 2.361 144 L HA 0.177 4.517 4.340 0.000 0.000 0.278 144 L C -0.956 175.982 176.870 0.113 0.000 1.113 144 L CA -0.239 54.651 54.840 0.084 0.000 0.849 144 L CB 0.951 43.053 42.059 0.072 0.000 1.155 144 L HN 0.371 nan 8.230 nan 0.000 0.452 145 V N 6.292 126.286 119.914 0.132 0.000 2.350 145 V HA 0.335 4.455 4.120 0.000 0.000 0.276 145 V C -0.867 175.357 176.094 0.217 0.000 1.028 145 V CA -0.548 61.837 62.300 0.143 0.000 0.860 145 V CB 0.891 32.781 31.823 0.112 0.000 0.990 145 V HN 0.615 nan 8.190 nan 0.000 0.453 146 Y N 3.225 123.551 120.300 0.043 0.000 2.441 146 Y HA 0.420 4.970 4.550 -0.000 0.000 0.334 146 Y C 0.561 176.469 175.900 0.013 0.000 1.061 146 Y CA -0.439 57.680 58.100 0.032 0.000 1.032 146 Y CB 2.522 41.008 38.460 0.044 0.000 1.266 146 Y HN 0.428 nan 8.280 nan 0.000 0.441 147 S N 2.779 118.127 115.700 -0.587 0.000 2.535 147 S HA 0.234 4.704 4.470 0.000 0.000 0.214 147 S C 0.802 174.995 174.600 -0.679 0.000 0.980 147 S CA 0.333 58.241 58.200 -0.486 0.000 0.907 147 S CB 0.126 63.156 63.200 -0.283 0.000 0.790 147 S HN 0.958 nan 8.310 nan 0.000 0.510 148 G N 1.908 109.867 108.800 -1.402 0.000 2.553 148 G HA2 0.217 4.177 3.960 0.000 0.000 0.278 148 G HA3 0.217 4.177 3.960 0.000 0.000 0.278 148 G C 0.250 174.928 174.900 -0.370 0.000 1.349 148 G CA 0.018 44.638 45.100 -0.800 0.000 1.037 148 G HN 0.381 nan 8.290 nan 0.000 0.508 149 D N -1.593 118.793 120.400 -0.024 0.000 2.379 149 D HA 0.010 4.650 4.640 0.000 0.000 0.208 149 D C 0.517 176.905 176.300 0.146 0.000 1.065 149 D CA 0.018 54.045 54.000 0.045 0.000 0.848 149 D CB 0.051 40.863 40.800 0.020 0.000 0.949 149 D HN 0.162 nan 8.370 nan 0.000 0.509 150 Q N 1.022 120.996 119.800 0.291 0.000 2.373 150 Q HA 0.121 4.461 4.340 0.000 0.000 0.255 150 Q C -0.321 175.797 176.000 0.197 0.000 0.980 150 Q CA 0.097 56.027 55.803 0.211 0.000 0.882 150 Q CB 1.043 29.869 28.738 0.147 0.000 1.249 150 Q HN 0.145 nan 8.270 nan 0.000 0.438 151 D N 2.401 122.859 120.400 0.097 0.000 2.365 151 D HA 0.147 4.787 4.640 0.000 0.000 0.237 151 D C 0.550 176.869 176.300 0.032 0.000 1.190 151 D CA -0.218 53.825 54.000 0.073 0.000 0.867 151 D CB 0.184 41.012 40.800 0.048 0.000 1.050 151 D HN 0.567 nan 8.370 nan 0.000 0.491 152 I N 0.316 120.904 120.570 0.029 0.000 4.025 152 I HA 0.272 4.442 4.170 0.000 0.000 0.336 152 I C 1.303 177.421 176.117 0.003 0.000 1.390 152 I CA -0.476 60.810 61.300 -0.023 0.000 1.099 152 I CB 0.513 38.445 38.000 -0.114 0.000 1.049 152 I HN 0.139 nan 8.210 nan 0.000 0.394 153 E N 2.091 122.305 120.200 0.023 0.000 2.051 153 E HA -0.250 4.100 4.350 0.000 0.000 0.192 153 E C 1.320 177.926 176.600 0.010 0.000 0.991 153 E CA 1.648 58.062 56.400 0.023 0.000 0.799 153 E CB 0.009 29.725 29.700 0.027 0.000 0.748 153 E HN 0.589 nan 8.360 nan 0.000 0.449 154 D N -0.347 120.056 120.400 0.005 0.000 2.123 154 D HA -0.065 4.575 4.640 0.000 0.000 0.200 154 D C 1.990 178.283 176.300 -0.012 0.000 0.976 154 D CA 0.594 54.592 54.000 -0.004 0.000 0.831 154 D CB 0.237 41.033 40.800 -0.006 0.000 0.974 154 D HN 0.000 nan 8.370 nan 0.000 0.469 155 S N 0.404 116.097 115.700 -0.011 0.000 2.380 155 S HA -0.234 4.236 4.470 0.000 0.000 0.229 155 S C 2.066 176.660 174.600 -0.009 0.000 1.043 155 S CA 1.375 59.568 58.200 -0.012 0.000 1.038 155 S CB -0.191 63.002 63.200 -0.011 0.000 0.872 155 S HN 0.399 nan 8.310 nan 0.000 0.456 156 A N 1.219 124.037 122.820 -0.004 0.000 1.930 156 A HA -0.106 4.214 4.320 0.000 0.000 0.217 156 A C 2.034 179.619 177.584 0.001 0.000 1.175 156 A CA 1.633 53.672 52.037 0.002 0.000 0.627 156 A CB -0.448 18.559 19.000 0.010 0.000 0.815 156 A HN 0.464 nan 8.150 nan 0.000 0.443 157 K N -0.143 120.256 120.400 -0.002 0.000 2.057 157 K HA -0.081 4.239 4.320 0.000 0.000 0.206 157 K C 1.855 178.447 176.600 -0.013 0.000 1.050 157 K CA 1.527 57.812 56.287 -0.003 0.000 0.935 157 K CB -0.299 32.199 32.500 -0.003 0.000 0.715 157 K HN 0.512 nan 8.250 nan 0.000 0.439 158 I N 0.640 121.193 120.570 -0.027 0.000 2.179 158 I HA -0.186 3.984 4.170 0.000 0.000 0.242 158 I C 2.505 178.599 176.117 -0.037 0.000 1.088 158 I CA 1.415 62.684 61.300 -0.051 0.000 1.357 158 I CB -0.654 37.295 38.000 -0.085 0.000 1.051 158 I HN 0.356 nan 8.210 nan 0.000 0.409 159 G N -0.257 108.534 108.800 -0.016 0.000 2.442 159 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 159 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 159 G C 1.778 176.684 174.900 0.009 0.000 1.141 159 G CA 1.124 46.229 45.100 0.008 0.000 0.763 159 G HN 0.411 nan 8.290 nan 0.000 0.554 160 S N 0.862 116.565 115.700 0.005 0.000 2.356 160 S HA 0.034 4.504 4.470 0.000 0.000 0.223 160 S C 2.752 177.359 174.600 0.011 0.000 1.032 160 S CA 1.722 59.928 58.200 0.011 0.000 1.005 160 S CB -0.527 62.679 63.200 0.010 0.000 0.867 160 S HN 0.567 nan 8.310 nan 0.000 0.449 161 A N 1.650 124.471 122.820 0.001 0.000 1.877 161 A HA 0.001 4.321 4.320 0.000 0.000 0.216 161 A C 2.190 179.775 177.584 0.003 0.000 1.186 161 A CA 1.627 53.664 52.037 -0.001 0.000 0.620 161 A CB -0.920 18.067 19.000 -0.021 0.000 0.822 161 A HN 0.639 nan 8.150 nan 0.000 0.443 162 I N -0.220 120.349 120.570 -0.002 0.000 2.127 162 I HA -0.328 3.842 4.170 0.000 0.000 0.241 162 I C 2.989 179.121 176.117 0.024 0.000 1.075 162 I CA 1.270 62.578 61.300 0.012 0.000 1.334 162 I CB -0.466 37.548 38.000 0.024 0.000 1.040 162 I HN 0.374 nan 8.210 nan 0.000 0.405 163 A N -0.367 122.468 122.820 0.024 0.000 1.978 163 A HA -0.288 4.032 4.320 0.000 0.000 0.220 163 A C 2.525 180.132 177.584 0.037 0.000 1.170 163 A CA 1.902 53.954 52.037 0.025 0.000 0.636 163 A CB -1.287 17.729 19.000 0.027 0.000 0.810 163 A HN 0.643 nan 8.150 nan 0.000 0.448 164 C N -0.703 118.623 119.300 0.043 0.000 2.429 164 C HA 0.037 4.497 4.460 0.000 0.000 0.277 164 C C 2.947 177.989 174.990 0.087 0.000 1.262 164 C CA 1.179 60.233 59.018 0.060 0.000 1.733 164 C CB -1.540 26.226 27.740 0.043 0.000 2.010 164 C HN 0.614 nan 8.230 nan 0.000 0.483 165 G N -1.062 107.784 108.800 0.077 0.000 2.422 165 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 165 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 165 G C 1.649 176.601 174.900 0.086 0.000 1.146 165 G CA 0.728 45.895 45.100 0.112 0.000 0.769 165 G HN 0.743 nan 8.290 nan 0.000 0.547 166 Q N 0.055 119.870 119.800 0.026 0.000 2.084 166 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 166 Q C 2.496 178.439 176.000 -0.094 0.000 0.978 166 Q CA 1.166 56.948 55.803 -0.036 0.000 0.844 166 Q CB -0.107 28.600 28.738 -0.052 0.000 0.898 166 Q HN 0.348 nan 8.270 nan 0.000 0.426 167 N N -0.156 118.512 118.700 -0.054 0.000 2.188 167 N HA -0.159 4.581 4.740 0.000 0.000 0.184 167 N C 1.426 176.969 175.510 0.054 0.000 1.018 167 N CA 0.877 53.855 53.050 -0.121 0.000 0.858 167 N CB -0.353 38.189 38.487 0.093 0.000 0.989 167 N HN 0.282 nan 8.380 nan 0.000 0.426 168 Y N 1.775 122.074 120.300 -0.002 0.000 2.163 168 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 168 Y C 2.250 178.153 175.900 0.005 0.000 1.136 168 Y CA 1.168 59.292 58.100 0.041 0.000 1.147 168 Y CB -0.864 37.621 38.460 0.043 0.000 0.987 168 Y HN 0.055 nan 8.280 nan 0.000 0.509 169 A N 0.554 123.314 122.820 -0.101 0.000 1.892 169 A HA -0.277 4.043 4.320 0.000 0.000 0.218 169 A C 2.284 179.752 177.584 -0.193 0.000 1.188 169 A CA 2.341 54.260 52.037 -0.197 0.000 0.631 169 A CB -0.687 18.239 19.000 -0.124 0.000 0.822 169 A HN 0.545 nan 8.150 nan 0.000 0.447 170 K N -0.555 119.711 120.400 -0.223 0.000 2.063 170 K HA -0.169 4.151 4.320 0.000 0.000 0.208 170 K C 1.656 178.144 176.600 -0.186 0.000 1.048 170 K CA 1.467 57.577 56.287 -0.296 0.000 0.928 170 K CB -0.301 31.797 32.500 -0.670 0.000 0.713 170 K HN 0.420 nan 8.250 nan 0.000 0.442 171 D N 1.085 121.474 120.400 -0.018 0.000 2.092 171 D HA -0.164 4.476 4.640 0.000 0.000 0.193 171 D C 1.933 178.211 176.300 -0.036 0.000 0.994 171 D CA 1.182 55.249 54.000 0.112 0.000 0.828 171 D CB -0.266 40.740 40.800 0.342 0.000 0.963 171 D HN 0.122 nan 8.370 nan 0.000 0.450 172 L N 0.377 121.541 121.223 -0.097 0.000 2.083 172 L HA -0.168 4.172 4.340 0.000 0.000 0.209 172 L C 2.467 179.264 176.870 -0.122 0.000 1.083 172 L CA 1.029 55.806 54.840 -0.105 0.000 0.752 172 L CB -0.398 41.543 42.059 -0.197 0.000 0.899 172 L HN 0.019 nan 8.230 nan 0.000 0.433 173 Q N -0.389 119.319 119.800 -0.153 0.000 2.230 173 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 173 Q C 1.714 177.608 176.000 -0.177 0.000 0.963 173 Q CA 0.895 56.614 55.803 -0.140 0.000 0.866 173 Q CB -0.040 28.618 28.738 -0.133 0.000 0.931 173 Q HN 0.481 nan 8.270 nan 0.000 0.452 174 N N 0.085 118.605 118.700 -0.300 0.000 2.416 174 N HA 0.045 4.785 4.740 0.000 0.000 0.177 174 N C 0.216 175.527 175.510 -0.332 0.000 1.036 174 N CA 0.301 53.068 53.050 -0.472 0.000 0.901 174 N CB 0.223 38.053 38.487 -1.097 0.000 0.976 174 N HN 0.176 nan 8.380 nan 0.000 0.444 175 L N 2.929 124.044 121.223 -0.181 0.000 2.485 175 L HA 0.096 4.436 4.340 0.000 0.000 0.275 175 L C -1.763 175.080 176.870 -0.045 0.000 1.207 175 L CA -1.128 53.695 54.840 -0.029 0.000 0.855 175 L CB 0.145 42.148 42.059 -0.094 0.000 1.114 175 L HN -0.019 nan 8.230 nan 0.000 0.485 176 P HA 0.106 nan 4.420 nan 0.000 0.276 176 P C -0.067 177.211 177.300 -0.036 0.000 1.244 176 P CA -0.480 62.612 63.100 -0.013 0.000 0.801 176 P CB 1.135 32.837 31.700 0.004 0.000 1.006 177 A N 2.490 125.303 122.820 -0.011 0.000 2.019 177 A HA -0.182 4.139 4.320 0.000 0.000 0.219 177 A C 1.760 179.331 177.584 -0.022 0.000 1.164 177 A CA 1.567 53.604 52.037 -0.000 0.000 0.644 177 A CB -1.189 17.836 19.000 0.042 0.000 0.805 177 A HN 0.730 nan 8.150 nan 0.000 0.449 178 N N 0.274 118.951 118.700 -0.038 0.000 2.409 178 N HA -0.050 4.690 4.740 0.000 0.000 0.179 178 N C 1.392 176.879 175.510 -0.038 0.000 1.032 178 N CA 1.310 54.340 53.050 -0.034 0.000 0.898 178 N CB -0.326 38.135 38.487 -0.043 0.000 0.971 178 N HN 0.536 nan 8.380 nan 0.000 0.441 179 I N 0.048 120.570 120.570 -0.081 0.000 2.628 179 I HA 0.010 4.180 4.170 0.000 0.000 0.255 179 I C 0.634 176.561 176.117 -0.317 0.000 1.119 179 I CA 0.228 61.431 61.300 -0.162 0.000 1.448 179 I CB -0.206 37.684 38.000 -0.184 0.000 1.133 179 I HN 0.114 nan 8.210 nan 0.000 0.438 180 C N 4.126 123.266 119.300 -0.267 0.000 2.861 180 C HA 0.239 4.699 4.460 0.000 0.000 0.542 180 C C 1.449 176.435 174.990 -0.006 0.000 1.074 180 C CA -0.487 58.385 59.018 -0.243 0.000 1.232 180 C CB -2.071 25.576 27.740 -0.155 0.000 1.433 180 C HN 0.417 nan 8.230 nan 0.000 0.606 181 T N -0.456 114.145 114.554 0.078 0.000 2.816 181 T HA 0.211 4.561 4.350 0.000 0.000 0.282 181 T C 1.500 176.305 174.700 0.174 0.000 0.993 181 T CA 0.359 62.539 62.100 0.132 0.000 0.994 181 T CB 1.049 70.007 68.868 0.151 0.000 1.025 181 T HN 0.622 nan 8.240 nan 0.000 0.529 182 T N -1.146 113.504 114.554 0.160 0.000 2.759 182 T HA -0.170 4.180 4.350 0.000 0.000 0.269 182 T C 1.253 176.070 174.700 0.197 0.000 1.042 182 T CA 1.548 63.769 62.100 0.202 0.000 1.140 182 T CB -0.739 68.272 68.868 0.239 0.000 0.864 182 T HN 0.618 nan 8.240 nan 0.000 0.455 183 D N 0.399 120.913 120.400 0.190 0.000 2.117 183 D HA 0.043 4.684 4.640 0.000 0.000 0.197 183 D C 0.858 177.177 176.300 0.031 0.000 0.987 183 D CA 0.605 54.650 54.000 0.075 0.000 0.829 183 D CB -0.614 40.246 40.800 0.101 0.000 0.961 183 D HN 0.577 nan 8.370 nan 0.000 0.460 187 N N 0.347 118.872 118.700 -0.290 0.000 2.149 187 N HA -0.188 4.552 4.740 0.000 0.000 0.188 187 N C 1.454 176.816 175.510 -0.246 0.000 1.019 187 N CA 1.952 54.846 53.050 -0.261 0.000 0.857 187 N CB 0.160 38.492 38.487 -0.259 0.000 0.997 187 N HN 0.427 nan 8.380 nan 0.000 0.426 188 E N 0.202 120.240 120.200 -0.271 0.000 2.077 188 E HA -0.143 4.207 4.350 0.000 0.000 0.193 188 E C 1.956 178.498 176.600 -0.096 0.000 0.989 188 E CA 1.133 57.440 56.400 -0.155 0.000 0.800 188 E CB -0.620 29.036 29.700 -0.073 0.000 0.746 188 E HN 0.539 nan 8.360 nan 0.000 0.452 189 A N 1.476 124.218 122.820 -0.130 0.000 1.902 189 A HA -0.185 4.135 4.320 0.000 0.000 0.217 189 A C 2.204 179.697 177.584 -0.152 0.000 1.181 189 A CA 1.367 53.319 52.037 -0.141 0.000 0.623 189 A CB -0.412 18.501 19.000 -0.144 0.000 0.818 189 A HN 0.105 nan 8.150 nan 0.000 0.443 190 R N -0.786 119.624 120.500 -0.150 0.000 2.073 190 R HA -0.177 4.163 4.340 0.000 0.000 0.234 190 R C 2.310 178.558 176.300 -0.088 0.000 1.134 190 R CA 1.691 57.725 56.100 -0.110 0.000 0.952 190 R CB -0.309 29.922 30.300 -0.114 0.000 0.850 190 R HN 0.719 nan 8.270 nan 0.000 0.433 191 E N 0.971 121.114 120.200 -0.095 0.000 2.038 191 E HA -0.217 4.133 4.350 0.000 0.000 0.195 191 E C 1.834 178.400 176.600 -0.056 0.000 1.000 191 E CA 1.161 57.518 56.400 -0.071 0.000 0.803 191 E CB -0.224 29.430 29.700 -0.077 0.000 0.750 191 E HN 0.130 nan 8.360 nan 0.000 0.448 192 L N 0.628 121.805 121.223 -0.076 0.000 2.046 192 L HA -0.135 4.205 4.340 0.000 0.000 0.208 192 L C 2.361 179.160 176.870 -0.117 0.000 1.077 192 L CA 2.680 57.474 54.840 -0.077 0.000 0.747 192 L CB -1.131 40.847 42.059 -0.134 0.000 0.896 192 L HN 0.465 nan 8.230 nan 0.000 0.432 193 T N -3.614 110.808 114.554 -0.219 0.000 2.951 193 T HA -0.110 4.240 4.350 0.000 0.000 0.268 193 T C 1.992 176.758 174.700 0.111 0.000 1.073 193 T CA 1.046 63.056 62.100 -0.149 0.000 1.134 193 T CB -0.924 67.865 68.868 -0.131 0.000 0.884 193 T HN 0.526 nan 8.240 nan 0.000 0.479 194 S N 1.938 117.665 115.700 0.046 0.000 2.442 194 S HA -0.033 4.437 4.470 0.000 0.000 0.236 194 S C 1.828 176.456 174.600 0.046 0.000 1.007 194 S CA 0.389 58.619 58.200 0.049 0.000 0.965 194 S CB -0.530 62.673 63.200 0.005 0.000 0.773 194 S HN 0.563 nan 8.310 nan 0.000 0.504 195 K N -0.020 120.411 120.400 0.051 0.000 2.487 195 K HA 0.152 4.472 4.320 0.000 0.000 0.192 195 K C -0.845 175.530 176.600 -0.374 0.000 1.027 195 K CA 0.358 56.549 56.287 -0.160 0.000 1.054 195 K CB 0.037 32.389 32.500 -0.248 0.000 0.824 195 K HN 0.517 nan 8.250 nan 0.000 0.510 196 Y N -0.956 119.466 120.300 0.202 0.000 2.361 196 Y HA 0.232 4.782 4.550 0.000 0.000 0.328 196 Y C 0.707 176.697 175.900 0.150 0.000 1.044 196 Y CA -0.808 57.407 58.100 0.191 0.000 1.085 196 Y CB 1.683 40.313 38.460 0.284 0.000 1.194 196 Y HN -0.154 nan 8.280 nan 0.000 0.438 197 A N 0.996 123.931 122.820 0.191 0.000 2.032 197 A HA -0.188 4.132 4.320 0.000 0.000 0.221 197 A C 1.843 179.473 177.584 0.077 0.000 1.165 197 A CA 2.400 54.505 52.037 0.112 0.000 0.645 197 A CB -0.871 18.162 19.000 0.056 0.000 0.807 197 A HN 0.843 nan 8.150 nan 0.000 0.453 198 T N -2.369 112.204 114.554 0.031 0.000 3.072 198 T HA 0.158 4.508 4.350 0.000 0.000 0.266 198 T C 0.280 174.874 174.700 -0.177 0.000 1.127 198 T CA 0.194 62.173 62.100 -0.202 0.000 1.107 198 T CB -0.313 68.252 68.868 -0.505 0.000 0.910 198 T HN 0.173 nan 8.240 nan 0.000 0.513 199 F N 2.643 122.658 119.950 0.110 0.000 2.379 199 F HA 0.568 5.095 4.527 0.000 0.000 0.332 199 F C 0.609 176.464 175.800 0.091 0.000 1.096 199 F CA -1.399 56.683 58.000 0.137 0.000 1.105 199 F CB 1.288 40.407 39.000 0.200 0.000 1.189 199 F HN -0.038 nan 8.300 nan 0.000 0.515 200 S N 2.774 118.693 115.700 0.366 0.000 2.564 200 S HA 0.699 5.169 4.470 0.000 0.000 0.274 200 S C -1.746 172.972 174.600 0.196 0.000 1.124 200 S CA -0.762 57.568 58.200 0.217 0.000 0.869 200 S CB 2.272 65.566 63.200 0.155 0.000 1.105 200 S HN 0.448 nan 8.310 nan 0.000 0.472 201 L N 2.140 123.454 121.223 0.152 0.000 2.349 201 L HA 0.731 5.071 4.340 0.000 0.000 0.278 201 L C -1.423 175.555 176.870 0.180 0.000 0.996 201 L CA -0.085 54.846 54.840 0.152 0.000 0.825 201 L CB 1.340 43.471 42.059 0.119 0.000 1.243 201 L HN 0.772 nan 8.230 nan 0.000 0.412 202 D N 3.082 123.607 120.400 0.209 0.000 2.457 202 D HA 0.605 5.245 4.640 0.000 0.000 0.240 202 D C -1.548 174.912 176.300 0.267 0.000 1.041 202 D CA 0.136 54.244 54.000 0.180 0.000 0.861 202 D CB 1.404 42.313 40.800 0.182 0.000 1.394 202 D HN 0.380 nan 8.370 nan 0.000 0.473 203 Y N 0.245 120.591 120.300 0.076 0.000 2.609 203 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 203 Y C -1.883 174.051 175.900 0.056 0.000 1.129 203 Y CA -1.294 56.845 58.100 0.065 0.000 1.040 203 Y CB 0.778 39.252 38.460 0.023 0.000 1.310 203 Y HN 0.197 nan 8.280 nan 0.000 0.460 204 L N 3.766 125.082 121.223 0.155 0.000 2.295 204 L HA 0.433 4.773 4.340 0.000 0.000 0.285 204 L C -0.372 176.671 176.870 0.289 0.000 1.035 204 L CA -0.914 53.964 54.840 0.063 0.000 0.806 204 L CB 1.092 43.097 42.059 -0.090 0.000 1.214 204 L HN 0.800 nan 8.230 nan 0.000 0.426 205 D N 1.504 122.047 120.400 0.238 0.000 2.447 205 D HA 0.056 4.696 4.640 0.000 0.000 0.265 205 D C 0.689 176.991 176.300 0.003 0.000 1.250 205 D CA -0.439 53.684 54.000 0.205 0.000 1.046 205 D CB 0.583 41.521 40.800 0.230 0.000 1.095 205 D HN 0.500 nan 8.370 nan 0.000 0.555 206 Q N -0.559 119.191 119.800 -0.084 0.000 2.096 206 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 206 Q C 1.262 177.233 176.000 -0.048 0.000 0.982 206 Q CA 1.538 57.288 55.803 -0.088 0.000 0.850 206 Q CB -0.183 28.489 28.738 -0.110 0.000 0.901 206 Q HN 0.531 nan 8.270 nan 0.000 0.422 207 D N 1.112 121.494 120.400 -0.029 0.000 2.084 207 D HA -0.041 4.599 4.640 0.000 0.000 0.194 207 D C 0.975 177.262 176.300 -0.021 0.000 0.990 207 D CA 0.983 54.971 54.000 -0.020 0.000 0.826 207 D CB -0.394 40.400 40.800 -0.009 0.000 0.971 207 D HN 0.206 nan 8.370 nan 0.000 0.453 211 E N 0.587 120.781 120.200 -0.009 0.000 2.153 211 E HA -0.057 4.293 4.350 0.000 0.000 0.194 211 E C 1.270 177.875 176.600 0.008 0.000 0.988 211 E CA 1.394 57.794 56.400 -0.001 0.000 0.811 211 E CB -0.181 29.518 29.700 -0.001 0.000 0.746 211 E HN 0.674 nan 8.360 nan 0.000 0.466 212 L N -0.015 121.213 121.223 0.008 0.000 2.599 212 L HA 0.118 4.458 4.340 0.000 0.000 0.230 212 L C 1.096 177.984 176.870 0.030 0.000 1.141 212 L CA 0.101 54.959 54.840 0.030 0.000 0.877 212 L CB -0.596 41.487 42.059 0.041 0.000 1.009 212 L HN 0.170 nan 8.230 nan 0.000 0.447 216 C N 1.749 121.055 119.300 0.009 0.000 2.462 216 C HA 0.345 4.805 4.460 0.000 0.000 0.278 216 C C 3.376 178.360 174.990 -0.009 0.000 1.253 216 C CA 1.966 60.988 59.018 0.006 0.000 1.713 216 C CB -0.721 27.014 27.740 -0.008 0.000 2.049 216 C HN 0.615 nan 8.230 nan 0.000 0.477 217 A N 0.210 123.015 122.820 -0.025 0.000 1.898 217 A HA -0.059 4.261 4.320 0.000 0.000 0.216 217 A C 2.111 179.679 177.584 -0.026 0.000 1.181 217 A CA 1.299 53.319 52.037 -0.028 0.000 0.620 217 A CB -0.681 18.298 19.000 -0.034 0.000 0.819 217 A HN 0.604 nan 8.150 nan 0.000 0.442 218 L N -0.756 120.452 121.223 -0.024 0.000 2.191 218 L HA -0.208 4.132 4.340 0.000 0.000 0.212 218 L C 2.997 179.863 176.870 -0.005 0.000 1.103 218 L CA 0.934 55.759 54.840 -0.024 0.000 0.769 218 L CB -0.468 41.578 42.059 -0.022 0.000 0.908 218 L HN 0.475 nan 8.230 nan 0.000 0.438 219 A N -0.576 122.249 122.820 0.009 0.000 1.968 219 A HA -0.098 4.222 4.320 0.000 0.000 0.217 219 A C 2.291 179.897 177.584 0.037 0.000 1.169 219 A CA 1.187 53.246 52.037 0.036 0.000 0.638 219 A CB -0.527 18.499 19.000 0.043 0.000 0.812 219 A HN 0.195 nan 8.150 nan 0.000 0.446 220 V N -0.340 119.572 119.914 -0.003 0.000 2.343 220 V HA -0.148 3.972 4.120 0.000 0.000 0.247 220 V C 2.576 178.634 176.094 -0.059 0.000 1.051 220 V CA 1.981 64.256 62.300 -0.042 0.000 1.036 220 V CB -0.988 30.806 31.823 -0.049 0.000 0.654 220 V HN 0.608 nan 8.190 nan 0.000 0.451 221 G N -1.313 107.467 108.800 -0.033 0.000 2.880 221 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 221 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 221 G C 1.526 176.432 174.900 0.010 0.000 1.157 221 G CA 0.130 45.212 45.100 -0.029 0.000 0.779 221 G HN 0.345 nan 8.290 nan 0.000 0.539 222 R N 0.142 120.669 120.500 0.044 0.000 2.159 222 R HA -0.174 4.166 4.340 0.000 0.000 0.252 222 R C 2.586 178.952 176.300 0.109 0.000 1.144 222 R CA 1.934 58.079 56.100 0.075 0.000 0.961 222 R CB -0.438 29.925 30.300 0.104 0.000 0.877 222 R HN 0.327 nan 8.270 nan 0.000 0.444 223 G N -1.071 107.849 108.800 0.199 0.000 2.650 223 G HA2 -0.042 3.918 3.960 0.000 0.000 0.214 223 G HA3 -0.042 3.918 3.960 0.000 0.000 0.214 223 G C 0.147 175.137 174.900 0.150 0.000 1.136 223 G CA 0.095 45.335 45.100 0.233 0.000 0.789 223 G HN 0.216 nan 8.290 nan 0.000 0.536 224 S N -0.977 114.780 115.700 0.095 0.000 2.652 224 S HA 0.477 4.947 4.470 0.000 0.000 0.270 224 S C -0.359 174.302 174.600 0.103 0.000 1.243 224 S CA -0.741 57.513 58.200 0.090 0.000 0.999 224 S CB 1.240 64.472 63.200 0.052 0.000 0.973 224 S HN 0.308 nan 8.310 nan 0.000 0.544 228 N N 1.700 120.158 118.700 -0.402 0.000 2.416 228 N HA 0.517 5.257 4.740 0.000 0.000 0.246 228 N C -1.346 173.837 175.510 -0.544 0.000 1.260 228 N CA 0.658 53.519 53.050 -0.315 0.000 0.897 228 N CB 0.096 38.481 38.487 -0.171 0.000 1.110 228 N HN 0.504 nan 8.380 nan 0.000 0.439 229 Y N -1.103 119.196 120.300 -0.003 0.000 2.519 229 Y HA 0.334 4.884 4.550 0.000 0.000 0.336 229 Y C -0.511 175.398 175.900 0.015 0.000 1.089 229 Y CA -0.849 57.263 58.100 0.020 0.000 1.025 229 Y CB 1.812 40.264 38.460 -0.013 0.000 1.318 229 Y HN 0.294 nan 8.280 nan 0.000 0.452 230 T N 3.019 117.692 114.554 0.198 0.000 2.821 230 T HA 0.537 4.887 4.350 0.000 0.000 0.307 230 T C -0.811 173.998 174.700 0.182 0.000 1.034 230 T CA -0.543 61.624 62.100 0.111 0.000 0.953 230 T CB 0.384 69.217 68.868 -0.058 0.000 0.968 230 T HN 0.286 nan 8.240 nan 0.000 0.462 231 V N 3.448 123.461 119.914 0.165 0.000 2.398 231 V HA 0.471 4.591 4.120 0.000 0.000 0.286 231 V C 0.218 176.415 176.094 0.171 0.000 1.026 231 V CA -0.666 61.728 62.300 0.158 0.000 0.868 231 V CB 1.017 32.856 31.823 0.027 0.000 0.982 231 V HN 1.013 nan 8.190 nan 0.000 0.443 235 Y N 3.721 124.051 120.300 0.050 0.000 2.504 235 Y HA 0.287 4.837 4.550 0.000 0.000 0.339 235 Y C -0.346 175.458 175.900 -0.161 0.000 0.974 235 Y CA -0.625 57.356 58.100 -0.199 0.000 1.232 235 Y CB 0.630 38.877 38.460 -0.354 0.000 1.108 235 Y HN 0.273 nan 8.280 nan 0.000 0.509 236 K N 4.964 125.033 120.400 -0.552 0.000 2.758 236 K HA 0.202 4.522 4.320 0.000 0.000 0.250 236 K C 1.189 177.443 176.600 -0.576 0.000 1.268 236 K CA 0.240 56.282 56.287 -0.409 0.000 1.228 236 K CB 0.460 32.834 32.500 -0.211 0.000 1.715 236 K HN 1.014 nan 8.250 nan 0.000 0.334 237 G N 1.189 109.499 108.800 -0.817 0.000 2.408 237 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 237 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 237 G C 0.792 175.561 174.900 -0.219 0.000 1.150 237 G CA 0.405 45.178 45.100 -0.544 0.000 0.776 237 G HN 0.501 nan 8.290 nan 0.000 0.542 238 G N -0.169 108.539 108.800 -0.152 0.000 2.525 238 G HA2 0.377 4.337 3.960 0.000 0.000 0.287 238 G HA3 0.377 4.337 3.960 0.000 0.000 0.287 238 G C -0.233 174.619 174.900 -0.080 0.000 1.350 238 G CA -0.752 44.297 45.100 -0.086 0.000 1.039 238 G HN 0.187 nan 8.290 nan 0.000 0.513 239 N N 0.405 119.074 118.700 -0.052 0.000 2.454 239 N HA 0.084 4.824 4.740 0.000 0.000 0.254 239 N C 0.249 175.737 175.510 -0.037 0.000 1.228 239 N CA 0.009 53.035 53.050 -0.041 0.000 0.900 239 N CB 1.222 39.692 38.487 -0.027 0.000 1.089 239 N HN 0.656 nan 8.380 nan 0.000 0.449 240 E N 0.173 120.354 120.200 -0.032 0.000 2.414 240 E HA 0.255 4.605 4.350 0.000 0.000 0.263 240 E C 1.043 177.638 176.600 -0.010 0.000 1.000 240 E CA 0.717 57.104 56.400 -0.023 0.000 0.914 240 E CB -0.043 29.646 29.700 -0.019 0.000 0.948 240 E HN 0.709 nan 8.360 nan 0.000 0.444 241 G N 3.638 112.438 108.800 -0.001 0.000 2.225 241 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 241 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 241 G C -0.253 174.653 174.900 0.011 0.000 0.988 241 G CA 0.163 45.268 45.100 0.009 0.000 0.625 241 G HN 0.645 nan 8.290 nan 0.000 0.527 242 D N 1.440 121.842 120.400 0.002 0.000 2.389 242 D HA 0.564 5.204 4.640 0.000 0.000 0.247 242 D C 0.851 177.158 176.300 0.011 0.000 1.128 242 D CA 0.806 54.808 54.000 0.004 0.000 0.884 242 D CB 1.204 42.000 40.800 -0.008 0.000 1.194 242 D HN 0.741 nan 8.370 nan 0.000 0.441 243 A N 4.190 127.022 122.820 0.020 0.000 2.520 243 A HA 0.327 4.647 4.320 0.000 0.000 0.245 243 A C -2.028 175.568 177.584 0.020 0.000 1.072 243 A CA -0.806 51.250 52.037 0.032 0.000 0.761 243 A CB -0.193 18.832 19.000 0.041 0.000 1.004 243 A HN 0.365 nan 8.150 nan 0.000 0.499 244 P HA 0.363 nan 4.420 nan 0.000 0.281 244 P C -0.611 176.687 177.300 -0.003 0.000 1.249 244 P CA -0.272 62.819 63.100 -0.015 0.000 0.810 244 P CB 0.807 32.461 31.700 -0.077 0.000 1.008 245 I N 1.477 122.053 120.570 0.010 0.000 2.371 245 I HA 0.160 4.330 4.170 0.000 0.000 0.290 245 I C 0.184 176.311 176.117 0.015 0.000 1.028 245 I CA -0.680 60.649 61.300 0.049 0.000 1.345 245 I CB 1.087 39.146 38.000 0.098 0.000 1.407 245 I HN -0.011 nan 8.210 nan 0.000 0.501 246 V N 7.808 127.727 119.914 0.009 0.000 2.398 246 V HA 0.365 4.486 4.120 0.000 0.000 0.286 246 V C 0.071 176.191 176.094 0.043 0.000 1.026 246 V CA -0.591 61.699 62.300 -0.017 0.000 0.868 246 V CB 1.543 33.334 31.823 -0.054 0.000 0.982 246 V HN 0.460 nan 8.190 nan 0.000 0.443 247 L N 5.694 126.947 121.223 0.051 0.000 2.272 247 L HA 0.589 4.929 4.340 0.000 0.000 0.289 247 L C -0.576 176.346 176.870 0.085 0.000 1.032 247 L CA -0.639 54.245 54.840 0.073 0.000 0.810 247 L CB 1.682 43.781 42.059 0.067 0.000 1.205 247 L HN 0.351 nan 8.230 nan 0.000 0.422 248 V N 2.250 122.232 119.914 0.114 0.000 2.398 248 V HA 0.659 4.779 4.120 0.000 0.000 0.286 248 V C 0.530 176.699 176.094 0.125 0.000 1.026 248 V CA -0.464 61.915 62.300 0.131 0.000 0.868 248 V CB 1.566 33.491 31.823 0.169 0.000 0.982 248 V HN 0.867 nan 8.190 nan 0.000 0.443 249 G N 3.323 112.185 108.800 0.103 0.000 2.452 249 G HA2 0.577 4.537 3.960 0.000 0.000 0.324 249 G HA3 0.577 4.537 3.960 0.000 0.000 0.324 249 G C -0.859 174.091 174.900 0.082 0.000 1.214 249 G CA -0.695 44.456 45.100 0.085 0.000 0.947 249 G HN 0.663 nan 8.290 nan 0.000 0.478 250 K N 1.197 121.645 120.400 0.079 0.000 2.234 250 K HA 0.557 4.877 4.320 0.000 0.000 0.277 250 K C -0.121 176.506 176.600 0.045 0.000 1.038 250 K CA -0.682 55.645 56.287 0.066 0.000 0.888 250 K CB 1.302 33.847 32.500 0.074 0.000 1.091 250 K HN 0.498 nan 8.250 nan 0.000 0.467 251 G N 5.857 114.682 108.800 0.040 0.000 4.519 251 G HA2 0.220 4.180 3.960 0.000 0.000 0.336 251 G HA3 0.220 4.180 3.960 0.000 0.000 0.336 251 G C -0.910 174.009 174.900 0.032 0.000 1.491 251 G CA -0.534 44.586 45.100 0.034 0.000 1.008 251 G HN 0.605 nan 8.290 nan 0.000 0.515 252 L N 2.469 123.703 121.223 0.019 0.000 2.261 252 L HA 0.358 4.698 4.340 0.000 0.000 0.289 252 L C 0.180 177.064 176.870 0.023 0.000 1.059 252 L CA -0.565 54.281 54.840 0.010 0.000 0.816 252 L CB 1.240 43.288 42.059 -0.018 0.000 1.191 252 L HN 0.026 nan 8.230 nan 0.000 0.431 253 V N 6.249 126.195 119.914 0.052 0.000 2.655 253 V HA -0.030 4.090 4.120 0.000 0.000 0.300 253 V C 0.581 176.773 176.094 0.163 0.000 1.044 253 V CA 0.195 62.550 62.300 0.093 0.000 1.095 253 V CB 0.416 32.299 31.823 0.100 0.000 0.952 253 V HN 0.850 nan 8.190 nan 0.000 0.485 254 F N 2.396 122.334 119.950 -0.020 0.000 2.983 254 F HA -0.209 4.318 4.527 0.000 0.000 0.288 254 F C 0.136 175.917 175.800 -0.033 0.000 0.980 254 F CA 0.451 58.436 58.000 -0.025 0.000 0.965 254 F CB -0.536 38.450 39.000 -0.024 0.000 0.967 254 F HN 0.720 nan 8.300 nan 0.000 0.800 255 D N 2.567 122.837 120.400 -0.217 0.000 2.225 255 D HA 0.392 5.032 4.640 0.000 0.000 0.249 255 D C -0.515 175.595 176.300 -0.317 0.000 1.052 255 D CA -0.145 53.697 54.000 -0.263 0.000 0.909 255 D CB 0.775 41.501 40.800 -0.123 0.000 1.186 255 D HN 0.405 nan 8.370 nan 0.000 0.431 256 N N 1.257 119.773 118.700 -0.307 0.000 2.225 256 N HA 0.647 5.387 4.740 0.000 0.000 0.298 256 N C -0.585 174.837 175.510 -0.147 0.000 1.076 256 N CA -0.628 52.276 53.050 -0.244 0.000 0.792 256 N CB 2.098 40.400 38.487 -0.309 0.000 1.498 256 N HN 0.498 nan 8.380 nan 0.000 0.474 276 G N 1.543 110.343 108.800 0.001 0.000 2.545 276 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 276 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 276 G C 2.020 176.927 174.900 0.012 0.000 1.218 276 G CA 3.663 48.776 45.100 0.021 0.000 0.787 276 G HN 1.294 nan 8.290 nan 0.000 0.571 277 V N -1.008 118.909 119.914 0.006 0.000 2.548 277 V HA 0.211 4.331 4.120 0.000 0.000 0.249 277 V C 2.961 179.029 176.094 -0.043 0.000 1.055 277 V CA 1.684 63.982 62.300 -0.003 0.000 1.065 277 V CB -0.979 30.848 31.823 0.007 0.000 0.681 277 V HN 0.454 nan 8.190 nan 0.000 0.462 278 A N 1.063 123.843 122.820 -0.067 0.000 1.883 278 A HA 0.014 4.334 4.320 0.000 0.000 0.217 278 A C 2.488 180.004 177.584 -0.114 0.000 1.186 278 A CA 2.504 54.463 52.037 -0.130 0.000 0.624 278 A CB -1.098 17.823 19.000 -0.131 0.000 0.822 278 A HN 0.943 nan 8.150 nan 0.000 0.444 279 A N -0.579 122.204 122.820 -0.062 0.000 1.969 279 A HA 0.270 4.590 4.320 0.000 0.000 0.218 279 A C 1.402 178.980 177.584 -0.009 0.000 1.169 279 A CA 1.032 53.048 52.037 -0.035 0.000 0.635 279 A CB -0.840 18.146 19.000 -0.022 0.000 0.810 279 A HN 0.318 nan 8.150 nan 0.000 0.445 286 A N 2.475 125.272 122.820 -0.038 0.000 1.883 286 A HA -0.106 4.214 4.320 0.000 0.000 0.217 286 A C 2.039 179.530 177.584 -0.154 0.000 1.186 286 A CA 1.950 53.947 52.037 -0.067 0.000 0.624 286 A CB -0.899 18.079 19.000 -0.036 0.000 0.822 286 A HN 0.555 nan 8.150 nan 0.000 0.444 287 I N -2.689 117.735 120.570 -0.242 0.000 2.546 287 I HA 0.196 4.366 4.170 0.000 0.000 0.255 287 I C 1.460 177.266 176.117 -0.518 0.000 1.163 287 I CA 0.509 61.592 61.300 -0.361 0.000 1.457 287 I CB -0.652 37.081 38.000 -0.444 0.000 1.092 287 I HN 0.254 nan 8.210 nan 0.000 0.434 291 N N 1.906 120.597 118.700 -0.016 0.000 2.725 291 N HA -0.182 4.558 4.740 0.000 0.000 0.251 291 N C -0.411 175.138 175.510 0.064 0.000 1.031 291 N CA 0.517 53.598 53.050 0.052 0.000 0.720 291 N CB -0.983 37.535 38.487 0.053 0.000 0.930 291 N HN 0.345 nan 8.380 nan 0.000 0.543 292 L N 0.488 121.744 121.223 0.055 0.000 2.499 292 L HA 0.141 4.481 4.340 0.000 0.000 0.273 292 L C -1.122 175.808 176.870 0.100 0.000 1.195 292 L CA -0.994 53.872 54.840 0.044 0.000 0.882 292 L CB 0.350 42.397 42.059 -0.021 0.000 1.133 292 L HN 0.174 nan 8.230 nan 0.000 0.483 293 P HA 0.105 nan 4.420 nan 0.000 0.218 293 P C -0.572 176.721 177.300 -0.012 0.000 1.793 293 P CA 0.228 63.323 63.100 -0.008 0.000 0.941 293 P CB 0.420 32.106 31.700 -0.022 0.000 1.919 294 V N 1.404 121.335 119.914 0.028 0.000 2.841 294 V HA 0.407 4.527 4.120 0.000 0.000 0.310 294 V C -0.993 175.126 176.094 0.042 0.000 1.090 294 V CA -0.966 61.343 62.300 0.015 0.000 0.930 294 V CB 2.490 34.311 31.823 -0.004 0.000 1.014 294 V HN -0.003 nan 8.190 nan 0.000 0.425 295 N N 3.935 122.633 118.700 -0.003 0.000 2.430 295 N HA 0.567 5.307 4.740 0.000 0.000 0.265 295 N C -0.892 174.639 175.510 0.034 0.000 1.100 295 N CA 0.063 53.109 53.050 -0.007 0.000 0.961 295 N CB 1.504 39.972 38.487 -0.032 0.000 1.075 295 N HN 0.486 nan 8.380 nan 0.000 0.478 296 V N 1.964 121.929 119.914 0.085 0.000 2.808 296 V HA 0.393 4.513 4.120 0.000 0.000 0.308 296 V C -0.451 175.669 176.094 0.042 0.000 1.099 296 V CA -0.877 61.461 62.300 0.065 0.000 0.920 296 V CB 2.390 34.266 31.823 0.089 0.000 1.014 296 V HN 0.242 nan 8.190 nan 0.000 0.425 297 V N 2.542 122.423 119.914 -0.055 0.000 2.409 297 V HA 0.730 4.850 4.120 0.000 0.000 0.291 297 V C 0.674 176.758 176.094 -0.018 0.000 1.020 297 V CA -0.390 61.848 62.300 -0.103 0.000 0.848 297 V CB 1.756 33.309 31.823 -0.450 0.000 0.990 297 V HN 1.002 nan 8.190 nan 0.000 0.430 298 G N 3.660 112.496 108.800 0.061 0.000 2.320 298 G HA2 0.582 4.542 3.960 0.000 0.000 0.300 298 G HA3 0.582 4.542 3.960 0.000 0.000 0.300 298 G C -0.620 174.326 174.900 0.075 0.000 1.126 298 G CA -0.178 44.963 45.100 0.070 0.000 0.896 298 G HN 0.524 nan 8.290 nan 0.000 0.436 302 L N 1.530 122.802 121.223 0.083 0.000 2.317 302 L HA 0.936 5.276 4.340 0.000 0.000 0.281 302 L C 0.464 177.362 176.870 0.046 0.000 1.024 302 L CA -0.729 54.163 54.840 0.087 0.000 0.810 302 L CB 1.901 44.054 42.059 0.157 0.000 1.240 302 L HN 0.849 nan 8.230 nan 0.000 0.427 303 A N 2.479 125.318 122.820 0.031 0.000 2.566 303 A HA 0.628 4.948 4.320 0.000 0.000 0.290 303 A C -1.702 175.891 177.584 0.016 0.000 1.071 303 A CA -0.577 51.459 52.037 -0.001 0.000 0.658 303 A CB 1.982 20.970 19.000 -0.021 0.000 1.285 303 A HN 0.664 nan 8.150 nan 0.000 0.427 304 E N 0.340 120.545 120.200 0.009 0.000 2.277 304 E HA 0.489 4.839 4.350 0.000 0.000 0.266 304 E C -0.713 175.893 176.600 0.009 0.000 0.901 304 E CA -0.732 55.691 56.400 0.039 0.000 0.782 304 E CB 1.198 30.934 29.700 0.060 0.000 1.228 304 E HN 0.674 nan 8.360 nan 0.000 0.424 313 R N 1.568 122.077 120.500 0.015 0.000 2.726 313 R HA 0.449 4.789 4.340 0.000 0.000 0.272 313 R C -2.504 173.830 176.300 0.057 0.000 1.097 313 R CA -1.466 54.651 56.100 0.028 0.000 1.198 313 R CB -0.157 30.118 30.300 -0.042 0.000 1.114 313 R HN 0.053 nan 8.270 nan 0.000 0.550 314 P HA 0.043 nan 4.420 nan 0.000 0.268 314 P C 0.300 177.610 177.300 0.016 0.000 1.204 314 P CA 0.784 63.900 63.100 0.027 0.000 0.768 314 P CB 0.745 32.456 31.700 0.019 0.000 0.842 315 G N 1.608 110.416 108.800 0.013 0.000 2.176 315 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 315 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 315 G C -0.057 174.852 174.900 0.015 0.000 0.986 315 G CA -0.367 44.740 45.100 0.011 0.000 0.643 315 G HN 0.492 nan 8.290 nan 0.000 0.522 316 D N 0.054 120.466 120.400 0.020 0.000 2.399 316 D HA 0.469 5.109 4.640 0.000 0.000 0.241 316 D C 0.482 176.800 176.300 0.030 0.000 1.133 316 D CA 0.157 54.171 54.000 0.024 0.000 0.890 316 D CB 1.675 42.494 40.800 0.031 0.000 1.201 316 D HN 0.184 nan 8.370 nan 0.000 0.432 317 V N 3.124 123.056 119.914 0.030 0.000 2.384 317 V HA 0.355 4.475 4.120 0.000 0.000 0.287 317 V C 0.121 176.240 176.094 0.042 0.000 1.020 317 V CA -0.675 61.648 62.300 0.038 0.000 0.850 317 V CB 0.930 32.772 31.823 0.033 0.000 0.987 317 V HN 0.288 nan 8.190 nan 0.000 0.436 318 L N 3.910 125.167 121.223 0.056 0.000 2.330 318 L HA 0.645 4.985 4.340 0.000 0.000 0.271 318 L C -0.055 176.854 176.870 0.065 0.000 1.013 318 L CA -0.819 54.055 54.840 0.056 0.000 0.816 318 L CB 1.883 43.978 42.059 0.059 0.000 1.287 318 L HN 0.474 nan 8.230 nan 0.000 0.435 319 K N 1.550 121.982 120.400 0.054 0.000 2.281 319 K HA 0.307 4.627 4.320 0.000 0.000 0.272 319 K C 0.060 176.700 176.600 0.066 0.000 1.048 319 K CA -0.345 55.977 56.287 0.059 0.000 0.898 319 K CB 1.205 33.730 32.500 0.042 0.000 1.128 319 K HN 0.787 nan 8.250 nan 0.000 0.460 323 G N 1.735 110.576 108.800 0.069 0.000 2.179 323 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 323 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 323 G C 0.078 174.995 174.900 0.028 0.000 0.990 323 G CA 0.208 45.331 45.100 0.037 0.000 0.646 323 G HN 0.182 nan 8.290 nan 0.000 0.517 324 I N 2.665 123.256 120.570 0.035 0.000 2.692 324 I HA 0.300 4.470 4.170 0.000 0.000 0.284 324 I C 1.226 177.389 176.117 0.077 0.000 1.159 324 I CA 0.744 62.051 61.300 0.012 0.000 1.423 324 I CB 0.898 38.855 38.000 -0.072 0.000 1.380 324 I HN 0.290 nan 8.210 nan 0.000 0.580 325 T N 3.558 118.147 114.554 0.058 0.000 2.799 325 T HA 0.582 4.932 4.350 0.000 0.000 0.286 325 T C -0.411 174.353 174.700 0.107 0.000 0.973 325 T CA -0.762 61.383 62.100 0.075 0.000 1.035 325 T CB 1.471 70.367 68.868 0.047 0.000 0.932 325 T HN 0.241 nan 8.240 nan 0.000 0.469 326 V N 3.023 123.017 119.914 0.132 0.000 2.444 326 V HA 0.393 4.513 4.120 0.000 0.000 0.294 326 V C 0.228 176.387 176.094 0.108 0.000 1.022 326 V CA -0.938 61.466 62.300 0.173 0.000 0.850 326 V CB 1.367 33.355 31.823 0.275 0.000 0.992 326 V HN 1.033 nan 8.190 nan 0.000 0.426 327 E N 3.738 123.989 120.200 0.085 0.000 2.223 327 E HA 0.313 4.663 4.350 0.000 0.000 0.282 327 E C -0.890 175.728 176.600 0.030 0.000 1.046 327 E CA -0.452 55.977 56.400 0.049 0.000 0.857 327 E CB 1.433 31.156 29.700 0.038 0.000 1.055 327 E HN 0.535 nan 8.360 nan 0.000 0.409 328 V N 5.620 125.545 119.914 0.018 0.000 2.313 328 V HA -0.020 4.100 4.120 0.000 0.000 0.252 328 V C 1.261 177.349 176.094 -0.011 0.000 1.112 328 V CA 0.331 62.626 62.300 -0.009 0.000 0.984 328 V CB 0.224 32.050 31.823 0.006 0.000 1.157 328 V HN 0.770 nan 8.190 nan 0.000 0.493 329 S N 2.510 118.194 115.700 -0.025 0.000 2.458 329 S HA 0.057 4.527 4.470 0.000 0.000 0.223 329 S C 0.907 175.492 174.600 -0.025 0.000 1.019 329 S CA 0.108 58.297 58.200 -0.019 0.000 0.937 329 S CB 0.023 63.211 63.200 -0.019 0.000 0.788 329 S HN 0.597 nan 8.310 nan 0.000 0.511 330 N N 2.061 120.733 118.700 -0.046 0.000 2.476 330 N HA 0.231 4.971 4.740 0.000 0.000 0.257 330 N C 0.762 176.243 175.510 -0.048 0.000 0.970 330 N CA 0.289 53.310 53.050 -0.048 0.000 0.938 330 N CB 1.870 40.315 38.487 -0.069 0.000 1.144 330 N HN 0.365 nan 8.380 nan 0.000 0.500 331 T N -0.277 114.264 114.554 -0.023 0.000 2.962 331 T HA -0.070 4.280 4.350 0.000 0.000 0.270 331 T C 0.844 175.510 174.700 -0.056 0.000 1.088 331 T CA 0.897 62.988 62.100 -0.015 0.000 1.127 331 T CB 0.120 69.008 68.868 0.033 0.000 0.883 331 T HN 0.293 nan 8.240 nan 0.000 0.493 332 D N 2.146 122.508 120.400 -0.064 0.000 2.264 332 D HA 0.107 4.747 4.640 0.000 0.000 0.208 332 D C 1.782 178.023 176.300 -0.099 0.000 0.966 332 D CA 0.993 54.941 54.000 -0.087 0.000 0.864 332 D CB -0.301 40.455 40.800 -0.075 0.000 0.933 332 D HN 0.623 nan 8.370 nan 0.000 0.499 333 A N 0.695 123.454 122.820 -0.102 0.000 2.476 333 A HA 0.042 4.362 4.320 0.000 0.000 0.263 333 A C 1.539 179.042 177.584 -0.136 0.000 1.342 333 A CA -0.136 51.825 52.037 -0.125 0.000 0.926 333 A CB -0.260 18.644 19.000 -0.158 0.000 1.019 333 A HN 0.049 nan 8.150 nan 0.000 0.515 334 E N -0.038 120.094 120.200 -0.112 0.000 2.204 334 E HA -0.152 4.198 4.350 0.000 0.000 0.195 334 E C 2.020 178.572 176.600 -0.080 0.000 0.990 334 E CA 0.916 57.257 56.400 -0.098 0.000 0.821 334 E CB -0.093 29.544 29.700 -0.104 0.000 0.750 334 E HN 0.667 nan 8.360 nan 0.000 0.477 335 G N 2.494 111.250 108.800 -0.073 0.000 2.422 335 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 335 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 335 G C 1.633 176.522 174.900 -0.018 0.000 1.146 335 G CA 0.906 45.983 45.100 -0.038 0.000 0.769 335 G HN 0.268 nan 8.290 nan 0.000 0.547 336 R N 0.286 120.762 120.500 -0.040 0.000 2.120 336 R HA 0.105 4.445 4.340 0.000 0.000 0.234 336 R C 2.309 178.652 176.300 0.071 0.000 1.123 336 R CA 1.051 57.158 56.100 0.011 0.000 0.975 336 R CB -0.702 29.551 30.300 -0.079 0.000 0.866 336 R HN 0.381 nan 8.270 nan 0.000 0.446 337 L N 1.147 122.366 121.223 -0.006 0.000 2.093 337 L HA -0.102 4.238 4.340 0.000 0.000 0.208 337 L C 2.517 179.372 176.870 -0.025 0.000 1.085 337 L CA 0.780 55.628 54.840 0.014 0.000 0.755 337 L CB -0.422 41.628 42.059 -0.015 0.000 0.904 337 L HN -0.008 nan 8.230 nan 0.000 0.435 338 V N 0.060 119.962 119.914 -0.021 0.000 2.358 338 V HA -0.263 3.857 4.120 0.000 0.000 0.246 338 V C 2.398 178.482 176.094 -0.017 0.000 1.047 338 V CA 1.536 63.825 62.300 -0.019 0.000 1.035 338 V CB -0.326 31.494 31.823 -0.005 0.000 0.658 338 V HN 0.335 nan 8.190 nan 0.000 0.452 339 L N 0.379 121.602 121.223 0.000 0.000 2.131 339 L HA -0.213 4.127 4.340 0.000 0.000 0.210 339 L C 2.745 179.568 176.870 -0.078 0.000 1.092 339 L CA 1.800 56.648 54.840 0.013 0.000 0.759 339 L CB -0.616 41.479 42.059 0.060 0.000 0.903 339 L HN 0.697 nan 8.230 nan 0.000 0.435 340 C N -1.716 117.450 119.300 -0.223 0.000 2.453 340 C HA -0.099 4.361 4.460 0.000 0.000 0.277 340 C C 2.274 176.974 174.990 -0.483 0.000 1.262 340 C CA 0.363 58.984 59.018 -0.662 0.000 1.718 340 C CB -0.841 26.004 27.740 -1.491 0.000 2.031 340 C HN 0.451 nan 8.230 nan 0.000 0.480 341 D N 1.054 121.289 120.400 -0.274 0.000 2.178 341 D HA -0.058 4.582 4.640 0.000 0.000 0.201 341 D C 2.383 178.699 176.300 0.027 0.000 0.980 341 D CA 2.007 55.947 54.000 -0.100 0.000 0.842 341 D CB -0.470 40.293 40.800 -0.061 0.000 0.948 341 D HN 0.594 nan 8.370 nan 0.000 0.472 342 T N 0.816 115.390 114.554 0.034 0.000 2.777 342 T HA -0.024 4.326 4.350 0.000 0.000 0.266 342 T C 2.235 177.050 174.700 0.192 0.000 1.040 342 T CA 0.388 62.568 62.100 0.135 0.000 1.141 342 T CB -0.166 68.766 68.868 0.108 0.000 0.868 342 T HN 0.116 nan 8.240 nan 0.000 0.444 343 L N 0.768 122.065 121.223 0.123 0.000 2.083 343 L HA -0.122 4.218 4.340 0.000 0.000 0.209 343 L C 2.887 179.917 176.870 0.265 0.000 1.083 343 L CA 1.141 56.089 54.840 0.180 0.000 0.752 343 L CB -0.902 41.224 42.059 0.113 0.000 0.899 343 L HN 0.285 nan 8.230 nan 0.000 0.433 344 T N -1.489 113.182 114.554 0.195 0.000 2.777 344 T HA -0.242 4.108 4.350 0.000 0.000 0.266 344 T C 1.675 176.506 174.700 0.218 0.000 1.040 344 T CA 1.354 63.583 62.100 0.214 0.000 1.141 344 T CB -0.326 68.647 68.868 0.174 0.000 0.868 344 T HN 0.330 nan 8.240 nan 0.000 0.444 345 Y N 2.709 123.066 120.300 0.096 0.000 2.242 345 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 345 Y C 1.895 177.836 175.900 0.069 0.000 1.137 345 Y CA 0.875 59.015 58.100 0.067 0.000 1.181 345 Y CB -0.608 37.885 38.460 0.054 0.000 0.989 345 Y HN 0.335 nan 8.280 nan 0.000 0.527 346 I N -1.394 119.165 120.570 -0.020 0.000 3.083 346 I HA 0.113 4.283 4.170 0.000 0.000 0.273 346 I C 2.263 178.331 176.117 -0.082 0.000 1.297 346 I CA 1.255 62.529 61.300 -0.044 0.000 1.452 346 I CB -1.070 37.003 38.000 0.123 0.000 1.078 346 I HN 0.140 nan 8.210 nan 0.000 0.484 347 G N 2.447 111.241 108.800 -0.010 0.000 2.470 347 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 347 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 347 G C 1.653 176.537 174.900 -0.026 0.000 1.121 347 G CA 0.909 46.081 45.100 0.119 0.000 0.766 347 G HN 0.718 nan 8.290 nan 0.000 0.553 348 K N -0.658 119.605 120.400 -0.228 0.000 2.103 348 K HA -0.132 4.188 4.320 0.000 0.000 0.207 348 K C 1.916 178.360 176.600 -0.259 0.000 1.048 348 K CA 1.254 57.358 56.287 -0.306 0.000 0.930 348 K CB -0.543 31.634 32.500 -0.538 0.000 0.716 348 K HN 0.294 nan 8.250 nan 0.000 0.444 349 Y N 1.535 121.763 120.300 -0.120 0.000 2.403 349 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 349 Y C 0.145 176.021 175.900 -0.041 0.000 1.143 349 Y CA 0.872 58.929 58.100 -0.072 0.000 1.257 349 Y CB -0.160 38.255 38.460 -0.074 0.000 0.984 349 Y HN 0.068 nan 8.280 nan 0.000 0.550 350 K N -0.552 119.904 120.400 0.093 0.000 3.150 350 K HA -0.165 4.155 4.320 0.000 0.000 0.267 350 K C -2.748 173.903 176.600 0.085 0.000 1.028 350 K CA 0.274 56.613 56.287 0.087 0.000 0.753 350 K CB -1.614 30.925 32.500 0.066 0.000 1.288 350 K HN 0.284 nan 8.250 nan 0.000 0.473 351 P HA -0.091 nan 4.420 nan 0.000 0.268 351 P C 0.601 177.933 177.300 0.054 0.000 1.204 351 P CA 0.208 63.323 63.100 0.025 0.000 0.768 351 P CB 0.912 32.569 31.700 -0.071 0.000 0.842 352 K N 2.650 123.086 120.400 0.060 0.000 2.097 352 K HA 0.064 4.384 4.320 0.000 0.000 0.205 352 K C 0.460 177.125 176.600 0.108 0.000 1.050 352 K CA 0.750 57.085 56.287 0.081 0.000 0.938 352 K CB 0.027 32.566 32.500 0.065 0.000 0.718 352 K HN 0.483 nan 8.250 nan 0.000 0.442 353 A N 0.473 123.355 122.820 0.105 0.000 2.572 353 A HA 0.583 4.904 4.320 0.000 0.000 0.295 353 A C -1.537 176.106 177.584 0.098 0.000 1.072 353 A CA -0.809 51.310 52.037 0.136 0.000 0.691 353 A CB 2.413 21.524 19.000 0.185 0.000 1.291 353 A HN -0.006 nan 8.150 nan 0.000 0.404 354 V N 2.134 122.131 119.914 0.138 0.000 2.525 354 V HA 0.486 4.607 4.120 0.000 0.000 0.299 354 V C -0.856 175.353 176.094 0.191 0.000 1.034 354 V CA -0.089 62.296 62.300 0.141 0.000 0.863 354 V CB 1.363 33.254 31.823 0.112 0.000 0.999 354 V HN 0.705 nan 8.190 nan 0.000 0.423 355 I N 4.609 125.246 120.570 0.112 0.000 2.418 355 I HA 0.483 4.653 4.170 0.000 0.000 0.287 355 I C -0.620 175.566 176.117 0.116 0.000 1.008 355 I CA -0.413 60.906 61.300 0.031 0.000 1.104 355 I CB 1.983 39.948 38.000 -0.058 0.000 1.264 355 I HN 0.805 nan 8.210 nan 0.000 0.438 356 D N 6.994 127.502 120.400 0.180 0.000 2.228 356 D HA 0.738 5.378 4.640 0.000 0.000 0.247 356 D C -1.018 175.400 176.300 0.197 0.000 0.995 356 D CA -0.544 53.607 54.000 0.252 0.000 0.903 356 D CB 1.553 42.597 40.800 0.407 0.000 1.205 356 D HN 0.339 nan 8.370 nan 0.000 0.459 357 L N 0.342 121.665 121.223 0.166 0.000 2.438 357 L HA 0.835 5.175 4.340 0.000 0.000 0.270 357 L C -0.926 176.021 176.870 0.127 0.000 0.972 357 L CA -1.075 53.823 54.840 0.098 0.000 0.831 357 L CB 1.960 44.047 42.059 0.046 0.000 1.273 357 L HN 0.714 nan 8.230 nan 0.000 0.405 358 A N 0.791 123.690 122.820 0.131 0.000 2.488 358 A HA 0.676 4.996 4.320 0.000 0.000 0.295 358 A C -0.197 177.446 177.584 0.099 0.000 1.045 358 A CA -0.593 51.532 52.037 0.147 0.000 0.703 358 A CB 1.588 20.742 19.000 0.257 0.000 1.271 358 A HN 0.672 nan 8.150 nan 0.000 0.400 359 T N 1.423 116.014 114.554 0.060 0.000 3.185 359 T HA 0.346 4.696 4.350 0.000 0.000 0.287 359 T C 0.566 175.298 174.700 0.053 0.000 1.051 359 T CA -0.014 62.110 62.100 0.040 0.000 1.051 359 T CB -0.009 68.866 68.868 0.011 0.000 1.034 359 T HN 0.570 nan 8.240 nan 0.000 0.685 360 L N 2.971 124.248 121.223 0.090 0.000 2.388 360 L HA 0.355 4.695 4.340 0.000 0.000 0.209 360 L C 0.999 177.908 176.870 0.065 0.000 1.061 360 L CA 0.886 55.787 54.840 0.102 0.000 0.834 360 L CB 0.429 42.612 42.059 0.207 0.000 1.029 360 L HN 0.876 nan 8.230 nan 0.000 0.473 361 T N -4.728 109.870 114.554 0.074 0.000 2.912 361 T HA 0.513 4.863 4.350 0.000 0.000 0.299 361 T C 0.827 175.550 174.700 0.038 0.000 1.052 361 T CA -0.290 61.840 62.100 0.050 0.000 0.996 361 T CB 1.382 70.291 68.868 0.070 0.000 1.070 361 T HN 0.051 nan 8.240 nan 0.000 0.465 362 G N 1.026 109.836 108.800 0.016 0.000 2.443 362 G HA2 0.317 4.277 3.960 0.000 0.000 0.219 362 G HA3 0.317 4.277 3.960 0.000 0.000 0.219 362 G C 0.938 175.850 174.900 0.021 0.000 1.131 362 G CA 0.298 45.405 45.100 0.011 0.000 0.775 362 G HN 1.283 nan 8.290 nan 0.000 0.547 366 I N 1.107 121.683 120.570 0.009 0.000 2.252 366 I HA -0.204 3.966 4.170 0.000 0.000 0.245 366 I C 2.389 178.502 176.117 -0.007 0.000 1.102 366 I CA 1.766 63.066 61.300 0.000 0.000 1.385 366 I CB -0.074 37.928 38.000 0.002 0.000 1.064 366 I HN 0.160 nan 8.210 nan 0.000 0.414 367 S N 0.536 116.237 115.700 0.002 0.000 2.348 367 S HA -0.048 4.422 4.470 0.000 0.000 0.221 367 S C 1.752 176.320 174.600 -0.054 0.000 1.033 367 S CA 1.305 59.496 58.200 -0.015 0.000 1.010 367 S CB -0.139 63.072 63.200 0.018 0.000 0.891 367 S HN 0.349 nan 8.310 nan 0.000 0.442 368 L N -0.265 120.942 121.223 -0.025 0.000 2.878 368 L HA 0.339 4.679 4.340 0.000 0.000 0.253 368 L C 1.215 178.114 176.870 0.048 0.000 1.135 368 L CA 0.124 54.947 54.840 -0.029 0.000 0.943 368 L CB -0.095 41.963 42.059 -0.002 0.000 1.307 368 L HN 0.505 nan 8.230 nan 0.000 0.545 369 G N 2.254 111.072 108.800 0.029 0.000 2.601 369 G HA2 -0.394 3.566 3.960 0.000 0.000 0.252 369 G HA3 -0.394 3.566 3.960 0.000 0.000 0.252 369 G C 0.176 175.097 174.900 0.036 0.000 1.294 369 G CA 0.476 45.593 45.100 0.028 0.000 0.912 369 G HN 0.537 nan 8.290 nan 0.000 0.574 370 D N -0.603 119.803 120.400 0.010 0.000 2.333 370 D HA 0.458 5.098 4.640 0.000 0.000 0.208 370 D C 2.309 178.583 176.300 -0.043 0.000 0.984 370 D CA 1.619 55.611 54.000 -0.013 0.000 0.873 370 D CB -0.063 40.720 40.800 -0.028 0.000 0.935 370 D HN 0.936 nan 8.370 nan 0.000 0.521 371 A N -0.592 122.189 122.820 -0.066 0.000 2.014 371 A HA 0.088 4.408 4.320 0.000 0.000 0.218 371 A C 0.005 177.351 177.584 -0.397 0.000 1.163 371 A CA 0.488 52.372 52.037 -0.254 0.000 0.652 371 A CB -0.448 18.338 19.000 -0.357 0.000 0.808 371 A HN 0.325 nan 8.150 nan 0.000 0.449 372 Y N -0.522 119.761 120.300 -0.029 0.000 2.429 372 Y HA 0.488 5.038 4.550 -0.000 0.000 0.342 372 Y C 0.262 176.156 175.900 -0.009 0.000 1.004 372 Y CA -0.820 57.278 58.100 -0.003 0.000 1.075 372 Y CB 1.785 40.258 38.460 0.022 0.000 1.214 372 Y HN -0.052 nan 8.280 nan 0.000 0.455 373 S N 1.540 117.318 115.700 0.129 0.000 2.513 373 S HA 0.441 4.911 4.470 0.000 0.000 0.276 373 S C 0.530 175.171 174.600 0.069 0.000 1.254 373 S CA -0.697 57.539 58.200 0.059 0.000 1.053 373 S CB 0.862 64.061 63.200 -0.002 0.000 0.958 373 S HN 0.920 nan 8.310 nan 0.000 0.491 377 A N 1.453 124.270 122.820 -0.004 0.000 2.549 377 A HA 0.631 4.951 4.320 0.000 0.000 0.297 377 A C -0.595 177.053 177.584 0.106 0.000 1.061 377 A CA -0.728 51.259 52.037 -0.083 0.000 0.690 377 A CB 1.297 20.238 19.000 -0.097 0.000 1.287 377 A HN 0.864 nan 8.150 nan 0.000 0.402 378 N N 0.089 118.922 118.700 0.221 0.000 2.235 378 N HA 0.143 4.883 4.740 0.000 0.000 0.209 378 N C -0.213 175.391 175.510 0.156 0.000 1.122 378 N CA 0.528 53.730 53.050 0.253 0.000 0.845 378 N CB 0.887 39.600 38.487 0.376 0.000 1.004 378 N HN 0.503 nan 8.380 nan 0.000 0.499 379 S N -0.563 115.202 115.700 0.109 0.000 2.677 379 S HA 0.294 4.764 4.470 0.000 0.000 0.283 379 S C -0.329 174.291 174.600 0.033 0.000 1.159 379 S CA -0.637 57.609 58.200 0.077 0.000 1.001 379 S CB 1.062 64.321 63.200 0.099 0.000 1.032 379 S HN -0.020 nan 8.310 nan 0.000 0.487 380 D N 3.504 123.917 120.400 0.023 0.000 2.144 380 D HA -0.081 4.559 4.640 0.000 0.000 0.200 380 D C 1.669 177.969 176.300 -0.000 0.000 0.978 380 D CA 0.967 54.966 54.000 -0.001 0.000 0.833 380 D CB 0.103 40.902 40.800 -0.003 0.000 0.961 380 D HN 0.685 nan 8.370 nan 0.000 0.470 381 K N 0.330 120.742 120.400 0.020 0.000 2.026 381 K HA -0.161 4.159 4.320 0.000 0.000 0.208 381 K C 2.124 178.743 176.600 0.031 0.000 1.048 381 K CA 0.734 57.038 56.287 0.028 0.000 0.929 381 K CB -0.158 32.367 32.500 0.043 0.000 0.713 381 K HN 0.002 nan 8.250 nan 0.000 0.439 382 L N 1.003 122.244 121.223 0.030 0.000 2.027 382 L HA -0.064 4.276 4.340 0.000 0.000 0.206 382 L C 2.234 179.070 176.870 -0.057 0.000 1.074 382 L CA 2.062 56.907 54.840 0.010 0.000 0.745 382 L CB -0.808 41.256 42.059 0.008 0.000 0.898 382 L HN 0.236 nan 8.230 nan 0.000 0.433 383 A N -0.200 122.579 122.820 -0.068 0.000 1.892 383 A HA -0.349 3.971 4.320 0.000 0.000 0.218 383 A C 2.205 179.734 177.584 -0.091 0.000 1.188 383 A CA 2.242 54.216 52.037 -0.104 0.000 0.631 383 A CB -1.209 17.730 19.000 -0.101 0.000 0.822 383 A HN 0.663 nan 8.150 nan 0.000 0.447 384 N N -0.098 118.570 118.700 -0.053 0.000 2.069 384 N HA -0.133 4.607 4.740 0.000 0.000 0.191 384 N C 1.815 177.319 175.510 -0.010 0.000 1.031 384 N CA 2.100 55.127 53.050 -0.038 0.000 0.852 384 N CB -0.271 38.205 38.487 -0.017 0.000 1.018 384 N HN 0.363 nan 8.380 nan 0.000 0.423 385 S N 0.035 115.752 115.700 0.029 0.000 2.368 385 S HA -0.044 4.426 4.470 0.000 0.000 0.225 385 S C 1.935 176.582 174.600 0.078 0.000 1.030 385 S CA 0.871 59.136 58.200 0.109 0.000 0.999 385 S CB -0.358 62.998 63.200 0.259 0.000 0.844 385 S HN 0.319 nan 8.310 nan 0.000 0.459 386 L N 1.059 122.244 121.223 -0.064 0.000 2.093 386 L HA -0.108 4.232 4.340 0.000 0.000 0.208 386 L C 2.541 179.369 176.870 -0.070 0.000 1.085 386 L CA 1.205 55.967 54.840 -0.131 0.000 0.755 386 L CB -0.487 41.432 42.059 -0.234 0.000 0.904 386 L HN 0.320 nan 8.230 nan 0.000 0.435 387 E N -0.401 119.756 120.200 -0.072 0.000 2.106 387 E HA -0.234 4.116 4.350 0.000 0.000 0.192 387 E C 2.266 178.848 176.600 -0.030 0.000 0.984 387 E CA 0.921 57.280 56.400 -0.069 0.000 0.806 387 E CB 0.039 29.676 29.700 -0.105 0.000 0.750 387 E HN 0.509 nan 8.360 nan 0.000 0.458 388 Q N 0.016 119.814 119.800 -0.002 0.000 2.046 388 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 388 Q C 2.281 178.298 176.000 0.030 0.000 0.975 388 Q CA 1.256 57.071 55.803 0.019 0.000 0.836 388 Q CB -0.152 28.610 28.738 0.039 0.000 0.896 388 Q HN 0.242 nan 8.270 nan 0.000 0.428 389 A N 1.175 124.031 122.820 0.060 0.000 1.908 389 A HA -0.186 4.134 4.320 0.000 0.000 0.218 389 A C 2.289 179.851 177.584 -0.037 0.000 1.181 389 A CA 1.738 53.817 52.037 0.070 0.000 0.627 389 A CB -0.816 18.280 19.000 0.160 0.000 0.818 389 A HN 0.415 nan 8.150 nan 0.000 0.445 390 A N 0.233 123.034 122.820 -0.033 0.000 1.902 390 A HA -0.215 4.105 4.320 0.000 0.000 0.217 390 A C 1.942 179.493 177.584 -0.054 0.000 1.181 390 A CA 2.049 54.056 52.037 -0.049 0.000 0.623 390 A CB -0.785 18.203 19.000 -0.020 0.000 0.818 390 A HN 0.714 nan 8.150 nan 0.000 0.443 391 N N -0.114 118.568 118.700 -0.031 0.000 2.188 391 N HA -0.025 4.715 4.740 0.000 0.000 0.184 391 N C 1.678 177.166 175.510 -0.037 0.000 1.018 391 N CA 1.684 54.724 53.050 -0.018 0.000 0.858 391 N CB -0.273 38.214 38.487 -0.002 0.000 0.989 391 N HN 0.336 nan 8.380 nan 0.000 0.426 392 A N -0.060 122.724 122.820 -0.060 0.000 1.872 392 A HA -0.077 4.243 4.320 0.000 0.000 0.214 392 A C 2.276 179.726 177.584 -0.225 0.000 1.187 392 A CA 1.849 53.842 52.037 -0.073 0.000 0.614 392 A CB -0.995 18.010 19.000 0.009 0.000 0.826 392 A HN 0.519 nan 8.150 nan 0.000 0.442 393 S N -1.204 114.209 115.700 -0.479 0.000 2.501 393 S HA -0.015 4.455 4.470 0.000 0.000 0.220 393 S C 0.715 175.184 174.600 -0.218 0.000 0.997 393 S CA 0.575 58.401 58.200 -0.624 0.000 0.919 393 S CB -0.402 62.259 63.200 -0.899 0.000 0.778 393 S HN 0.555 nan 8.310 nan 0.000 0.523 394 N N 1.563 120.180 118.700 -0.139 0.000 2.708 394 N HA -0.150 4.590 4.740 0.000 0.000 0.251 394 N C -1.008 174.449 175.510 -0.088 0.000 1.123 394 N CA 1.185 54.188 53.050 -0.078 0.000 0.739 394 N CB -1.482 36.984 38.487 -0.035 0.000 1.113 394 N HN 0.571 nan 8.380 nan 0.000 0.561 395 D N 1.511 121.850 120.400 -0.102 0.000 2.494 395 D HA 0.235 4.875 4.640 0.000 0.000 0.217 395 D C 0.303 176.561 176.300 -0.071 0.000 1.153 395 D CA -0.222 53.728 54.000 -0.083 0.000 0.954 395 D CB -0.019 40.743 40.800 -0.063 0.000 1.034 395 D HN 0.240 nan 8.370 nan 0.000 0.518 396 L N 4.191 125.353 121.223 -0.102 0.000 2.453 396 L HA 0.211 4.551 4.340 0.000 0.000 0.272 396 L C 0.882 177.805 176.870 0.088 0.000 1.182 396 L CA -0.097 54.712 54.840 -0.053 0.000 0.858 396 L CB 0.380 42.244 42.059 -0.324 0.000 1.120 396 L HN 0.325 nan 8.230 nan 0.000 0.474 397 I N -0.373 120.318 120.570 0.200 0.000 2.740 397 I HA 0.523 4.693 4.170 0.000 0.000 0.303 397 I C -1.317 175.006 176.117 0.344 0.000 1.044 397 I CA -0.696 60.730 61.300 0.210 0.000 1.064 397 I CB 2.721 40.733 38.000 0.021 0.000 1.249 397 I HN 0.626 nan 8.210 nan 0.000 0.433 398 W N 6.021 127.312 121.300 -0.016 0.000 2.554 398 W HA 0.451 5.111 4.660 0.000 0.000 0.324 398 W C -0.669 175.710 176.519 -0.233 0.000 1.018 398 W CA -0.807 56.433 57.345 -0.175 0.000 1.243 398 W CB 1.910 31.141 29.460 -0.383 0.000 1.345 398 W HN 0.728 nan 8.180 nan 0.000 0.441 399 R N 4.886 125.067 120.500 -0.530 0.000 2.489 399 R HA 0.337 4.677 4.340 0.000 0.000 0.287 399 R C -0.803 175.249 176.300 -0.412 0.000 1.053 399 R CA 0.334 56.161 56.100 -0.455 0.000 1.036 399 R CB 0.465 30.518 30.300 -0.411 0.000 0.966 399 R HN 0.567 nan 8.270 nan 0.000 0.432 400 L N 6.021 126.926 121.223 -0.529 0.000 2.322 400 L HA 0.593 4.933 4.340 0.000 0.000 0.269 400 L C -1.977 174.757 176.870 -0.227 0.000 1.012 400 L CA -2.430 52.163 54.840 -0.411 0.000 0.815 400 L CB 2.142 43.833 42.059 -0.612 0.000 1.295 400 L HN 0.642 nan 8.230 nan 0.000 0.438 401 P HA 0.137 nan 4.420 nan 0.000 0.292 401 P C -0.774 176.751 177.300 0.375 0.000 1.287 401 P CA -0.488 62.707 63.100 0.158 0.000 0.800 401 P CB 1.504 33.272 31.700 0.112 0.000 0.945 402 L N 4.394 125.829 121.223 0.354 0.000 2.384 402 L HA 0.161 4.501 4.340 0.000 0.000 0.258 402 L C 0.187 177.194 176.870 0.228 0.000 1.266 402 L CA -0.394 54.662 54.840 0.361 0.000 1.162 402 L CB -1.553 40.702 42.059 0.327 0.000 1.375 402 L HN 0.385 nan 8.230 nan 0.000 0.420 403 H N 1.822 120.949 119.070 0.096 0.000 2.969 403 H HA 0.171 4.727 4.556 0.000 0.000 0.269 403 H C 1.124 176.394 175.328 -0.095 0.000 1.223 403 H CA 0.176 56.178 56.048 -0.077 0.000 1.400 403 H CB 0.486 30.079 29.762 -0.281 0.000 1.500 403 H HN 0.502 nan 8.280 nan 0.000 0.486 404 K N 4.205 124.427 120.400 -0.297 0.000 2.160 404 K HA -0.115 4.205 4.320 0.000 0.000 0.206 404 K C -0.898 175.551 176.600 -0.252 0.000 1.047 404 K CA 1.446 57.611 56.287 -0.204 0.000 0.930 404 K CB -0.543 31.870 32.500 -0.146 0.000 0.720 404 K HN 0.537 nan 8.250 nan 0.000 0.450 405 P HA -0.150 nan 4.420 nan 0.000 0.225 405 P C 0.485 177.797 177.300 0.020 0.000 1.148 405 P CA 1.032 63.978 63.100 -0.256 0.000 0.779 405 P CB 0.037 31.543 31.700 -0.323 0.000 0.780 406 Y N -1.418 118.898 120.300 0.028 0.000 2.571 406 Y HA -0.017 4.533 4.550 0.000 0.000 0.294 406 Y C 1.984 177.916 175.900 0.053 0.000 1.141 406 Y CA -0.487 57.672 58.100 0.099 0.000 1.308 406 Y CB -1.249 37.312 38.460 0.168 0.000 1.002 406 Y HN -0.112 nan 8.280 nan 0.000 0.551 407 L N 0.323 121.643 121.223 0.162 0.000 2.137 407 L HA -0.276 4.064 4.340 0.000 0.000 0.213 407 L C 1.965 178.887 176.870 0.087 0.000 1.085 407 L CA 1.635 56.532 54.840 0.094 0.000 0.760 407 L CB -0.978 41.098 42.059 0.029 0.000 0.893 407 L HN 0.097 nan 8.230 nan 0.000 0.434 408 K N -0.555 119.902 120.400 0.096 0.000 2.209 408 K HA -0.156 4.164 4.320 0.000 0.000 0.204 408 K C 1.878 178.520 176.600 0.071 0.000 1.048 408 K CA 0.917 57.248 56.287 0.075 0.000 0.940 408 K CB -0.123 32.424 32.500 0.080 0.000 0.729 408 K HN 0.262 nan 8.250 nan 0.000 0.451 409 K N 0.641 121.092 120.400 0.085 0.000 2.439 409 K HA 0.004 4.324 4.320 0.000 0.000 0.197 409 K C 1.008 177.631 176.600 0.039 0.000 1.041 409 K CA 0.814 57.128 56.287 0.044 0.000 0.970 409 K CB 0.076 32.582 32.500 0.009 0.000 0.773 409 K HN 0.345 nan 8.250 nan 0.000 0.479 410 I N -2.357 118.249 120.570 0.060 0.000 3.491 410 I HA 0.281 4.451 4.170 0.000 0.000 0.332 410 I C -0.666 175.489 176.117 0.063 0.000 1.565 410 I CA -0.646 60.693 61.300 0.064 0.000 1.050 410 I CB 0.212 38.273 38.000 0.102 0.000 1.348 410 I HN -0.154 nan 8.210 nan 0.000 0.506 411 E N 1.798 122.026 120.200 0.046 0.000 2.390 411 E HA 0.342 4.692 4.350 0.000 0.000 0.261 411 E C -0.215 176.405 176.600 0.033 0.000 1.076 411 E CA 0.001 56.423 56.400 0.036 0.000 0.905 411 E CB 1.181 30.897 29.700 0.027 0.000 0.984 411 E HN 0.401 nan 8.360 nan 0.000 0.427 412 S N 0.987 116.704 115.700 0.029 0.000 2.536 412 S HA 0.221 4.691 4.470 0.000 0.000 0.287 412 S C 0.429 175.041 174.600 0.019 0.000 1.101 412 S CA -0.814 57.402 58.200 0.027 0.000 0.950 412 S CB 1.013 64.235 63.200 0.036 0.000 1.056 412 S HN 0.376 nan 8.310 nan 0.000 0.481 413 K N 2.212 122.621 120.400 0.016 0.000 2.057 413 K HA -0.014 4.306 4.320 0.000 0.000 0.206 413 K C 1.763 178.370 176.600 0.012 0.000 1.050 413 K CA 1.672 57.966 56.287 0.012 0.000 0.935 413 K CB -0.618 31.888 32.500 0.010 0.000 0.715 413 K HN 0.684 nan 8.250 nan 0.000 0.439 414 V N -2.499 117.424 119.914 0.015 0.000 3.621 414 V HA 0.489 4.609 4.120 0.000 0.000 0.285 414 V C 0.370 176.475 176.094 0.019 0.000 1.346 414 V CA 0.243 62.552 62.300 0.015 0.000 1.104 414 V CB 0.037 31.869 31.823 0.014 0.000 0.913 414 V HN 0.113 nan 8.190 nan 0.000 0.432 415 A N -0.573 122.262 122.820 0.023 0.000 2.583 415 A HA 0.711 5.031 4.320 0.000 0.000 0.289 415 A C -0.950 176.652 177.584 0.029 0.000 1.151 415 A CA -0.579 51.476 52.037 0.030 0.000 0.695 415 A CB 0.939 19.965 19.000 0.044 0.000 1.290 415 A HN 0.228 nan 8.150 nan 0.000 0.419 419 N N 0.009 118.651 118.700 -0.097 0.000 2.299 419 N HA 0.089 4.829 4.740 0.000 0.000 0.187 419 N C 0.115 175.387 175.510 -0.397 0.000 1.099 419 N CA 0.109 52.888 53.050 -0.452 0.000 0.867 419 N CB 0.378 38.561 38.487 -0.507 0.000 0.974 419 N HN 0.290 nan 8.380 nan 0.000 0.477 420 C N -0.687 118.513 119.300 -0.168 0.000 3.284 420 C HA 0.696 5.156 4.460 0.000 0.000 0.338 420 C C 0.348 175.305 174.990 -0.055 0.000 1.237 420 C CA -0.568 58.380 59.018 -0.117 0.000 1.276 420 C CB 1.015 28.683 27.740 -0.120 0.000 1.601 420 C HN 0.442 nan 8.230 nan 0.000 0.494 421 G N 2.381 111.156 108.800 -0.041 0.000 2.599 421 G HA2 0.378 4.338 3.960 0.000 0.000 0.264 421 G HA3 0.378 4.338 3.960 0.000 0.000 0.264 421 G C 0.645 175.526 174.900 -0.032 0.000 1.200 421 G CA -0.492 44.590 45.100 -0.030 0.000 0.896 421 G HN 0.949 nan 8.290 nan 0.000 0.536 422 R N -0.301 120.185 120.500 -0.024 0.000 2.236 422 R HA 0.059 4.399 4.340 0.000 0.000 0.208 422 R C -0.025 176.260 176.300 -0.025 0.000 1.036 422 R CA 1.145 57.232 56.100 -0.021 0.000 1.001 422 R CB -0.106 30.186 30.300 -0.013 0.000 0.896 422 R HN 0.792 nan 8.270 nan 0.000 0.464 423 D N -1.543 118.838 120.400 -0.032 0.000 2.687 423 D HA 0.224 4.864 4.640 0.000 0.000 0.264 423 D C 0.196 176.472 176.300 -0.041 0.000 1.091 423 D CA -0.982 52.998 54.000 -0.034 0.000 1.123 423 D CB 0.710 41.490 40.800 -0.033 0.000 1.407 423 D HN -0.309 nan 8.370 nan 0.000 0.591 424 R N -0.413 120.065 120.500 -0.037 0.000 2.334 424 R HA 0.211 4.551 4.340 0.000 0.000 0.220 424 R C 0.096 176.370 176.300 -0.042 0.000 0.917 424 R CA -0.126 55.953 56.100 -0.034 0.000 1.073 424 R CB 0.070 30.356 30.300 -0.023 0.000 1.056 424 R HN 0.531 nan 8.270 nan 0.000 0.506 425 S N 0.384 116.046 115.700 -0.064 0.000 2.531 425 S HA 0.328 4.798 4.470 0.000 0.000 0.279 425 S C 1.030 175.544 174.600 -0.143 0.000 1.305 425 S CA -0.104 58.040 58.200 -0.092 0.000 1.058 425 S CB 1.473 64.607 63.200 -0.109 0.000 0.899 425 S HN 0.338 nan 8.310 nan 0.000 0.493 426 A N 2.346 125.103 122.820 -0.105 0.000 2.798 426 A HA -0.170 4.150 4.320 0.000 0.000 0.282 426 A C 1.735 179.310 177.584 -0.015 0.000 1.464 426 A CA 1.272 53.266 52.037 -0.072 0.000 0.844 426 A CB -2.343 16.469 19.000 -0.314 0.000 1.006 426 A HN 1.904 nan 8.150 nan 0.000 0.577 427 G N -0.530 108.265 108.800 -0.008 0.000 2.574 427 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 427 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 427 G C 1.728 176.655 174.900 0.045 0.000 1.173 427 G CA 1.756 46.860 45.100 0.008 0.000 0.772 427 G HN 1.155 nan 8.290 nan 0.000 0.585 428 S N 0.499 116.261 115.700 0.105 0.000 2.383 428 S HA -0.002 4.468 4.470 0.000 0.000 0.227 428 S C 2.281 176.918 174.600 0.061 0.000 1.026 428 S CA 0.998 59.292 58.200 0.156 0.000 0.981 428 S CB -0.183 63.204 63.200 0.312 0.000 0.818 428 S HN 0.408 nan 8.310 nan 0.000 0.472 429 I N 1.139 121.802 120.570 0.154 0.000 2.252 429 I HA -0.127 4.043 4.170 0.000 0.000 0.245 429 I C 2.209 178.340 176.117 0.024 0.000 1.102 429 I CA 0.827 62.191 61.300 0.106 0.000 1.385 429 I CB -0.497 37.741 38.000 0.396 0.000 1.064 429 I HN 0.141 nan 8.210 nan 0.000 0.414 430 V N 1.171 121.126 119.914 0.069 0.000 2.332 430 V HA -0.324 3.796 4.120 0.000 0.000 0.248 430 V C 2.749 178.876 176.094 0.054 0.000 1.055 430 V CA 2.104 64.446 62.300 0.070 0.000 1.038 430 V CB -0.987 30.853 31.823 0.028 0.000 0.651 430 V HN 0.505 nan 8.190 nan 0.000 0.450 431 A N -0.097 122.728 122.820 0.007 0.000 1.902 431 A HA -0.145 4.175 4.320 0.000 0.000 0.217 431 A C 2.427 180.012 177.584 0.002 0.000 1.181 431 A CA 2.190 54.236 52.037 0.016 0.000 0.623 431 A CB -0.827 18.178 19.000 0.008 0.000 0.818 431 A HN 0.587 nan 8.150 nan 0.000 0.443 432 A N -0.408 122.300 122.820 -0.185 0.000 1.933 432 A HA -0.029 4.291 4.320 0.000 0.000 0.218 432 A C 2.179 179.781 177.584 0.029 0.000 1.175 432 A CA 1.479 53.379 52.037 -0.229 0.000 0.628 432 A CB -0.581 17.852 19.000 -0.946 0.000 0.814 432 A HN 0.475 nan 8.150 nan 0.000 0.444 433 L N -2.067 119.171 121.223 0.026 0.000 2.046 433 L HA -0.162 4.178 4.340 0.000 0.000 0.208 433 L C 2.451 179.372 176.870 0.085 0.000 1.077 433 L CA 1.649 56.539 54.840 0.083 0.000 0.747 433 L CB -0.583 41.541 42.059 0.109 0.000 0.896 433 L HN 0.513 nan 8.230 nan 0.000 0.432 434 F N 0.827 120.781 119.950 0.006 0.000 2.063 434 F HA -0.299 4.228 4.527 0.000 0.000 0.298 434 F C 2.193 178.058 175.800 0.109 0.000 1.109 434 F CA 1.794 59.825 58.000 0.051 0.000 1.212 434 F CB -0.265 38.764 39.000 0.048 0.000 0.973 434 F HN -0.114 nan 8.300 nan 0.000 0.480 435 L N 0.002 121.273 121.223 0.081 0.000 2.141 435 L HA -0.191 4.149 4.340 0.000 0.000 0.209 435 L C 2.695 179.373 176.870 -0.320 0.000 1.094 435 L CA 1.332 56.135 54.840 -0.061 0.000 0.763 435 L CB -1.006 41.057 42.059 0.005 0.000 0.908 435 L HN 0.360 nan 8.230 nan 0.000 0.437 436 S N -0.781 114.721 115.700 -0.330 0.000 2.442 436 S HA -0.127 4.344 4.470 0.000 0.000 0.236 436 S C 1.867 176.215 174.600 -0.420 0.000 1.007 436 S CA 0.563 58.473 58.200 -0.484 0.000 0.965 436 S CB -0.199 62.963 63.200 -0.063 0.000 0.773 436 S HN 0.249 nan 8.310 nan 0.000 0.504 437 K N 0.712 120.856 120.400 -0.428 0.000 2.362 437 K HA 0.119 4.439 4.320 0.000 0.000 0.200 437 K C 0.689 176.789 176.600 -0.834 0.000 1.046 437 K CA 0.716 56.629 56.287 -0.624 0.000 0.952 437 K CB -0.563 31.457 32.500 -0.800 0.000 0.753 437 K HN 0.623 nan 8.250 nan 0.000 0.466 438 F N -0.010 119.660 119.950 -0.468 0.000 2.678 438 F HA 0.053 4.580 4.527 -0.000 0.000 0.305 438 F C 1.423 176.936 175.800 -0.478 0.000 1.090 438 F CA 0.362 58.117 58.000 -0.408 0.000 1.272 438 F CB 0.354 39.143 39.000 -0.351 0.000 1.060 438 F HN -0.073 nan 8.300 nan 0.000 0.576 439 T N -4.589 109.655 114.554 -0.517 0.000 3.200 439 T HA 0.177 4.527 4.350 0.000 0.000 0.284 439 T C 1.013 175.367 174.700 -0.578 0.000 1.009 439 T CA -0.141 61.548 62.100 -0.685 0.000 0.907 439 T CB -0.241 68.050 68.868 -0.963 0.000 1.120 439 T HN 0.144 nan 8.240 nan 0.000 0.534 440 E N 1.492 121.417 120.200 -0.458 0.000 2.401 440 E HA -0.090 4.260 4.350 0.000 0.000 0.199 440 E C 0.876 177.319 176.600 -0.262 0.000 1.023 440 E CA 0.841 57.071 56.400 -0.284 0.000 0.859 440 E CB 0.041 29.599 29.700 -0.237 0.000 0.780 440 E HN 0.534 nan 8.360 nan 0.000 0.523 441 D N -0.850 119.278 120.400 -0.453 0.000 2.339 441 D HA 0.017 4.657 4.640 0.000 0.000 0.217 441 D C -0.180 176.060 176.300 -0.101 0.000 1.050 441 D CA 0.395 54.216 54.000 -0.299 0.000 0.856 441 D CB 0.257 40.877 40.800 -0.301 0.000 0.922 441 D HN 0.237 nan 8.370 nan 0.000 0.518 442 Y N 0.710 121.041 120.300 0.052 0.000 2.528 442 Y HA 0.333 4.883 4.550 -0.000 0.000 0.335 442 Y C 0.785 176.778 175.900 0.156 0.000 1.093 442 Y CA -1.356 56.810 58.100 0.110 0.000 1.134 442 Y CB 1.380 39.932 38.460 0.153 0.000 1.253 442 Y HN -0.373 nan 8.280 nan 0.000 0.478 443 E N 1.764 122.166 120.200 0.338 0.000 2.299 443 E HA 0.001 4.351 4.350 0.000 0.000 0.272 443 E C -1.439 175.392 176.600 0.384 0.000 1.043 443 E CA 0.016 56.587 56.400 0.284 0.000 0.895 443 E CB 0.755 30.567 29.700 0.187 0.000 1.011 443 E HN 0.481 nan 8.360 nan 0.000 0.432 444 W N 3.264 124.658 121.300 0.156 0.000 2.998 444 W HA 0.569 5.229 4.660 -0.000 0.000 0.335 444 W C -1.779 174.820 176.519 0.134 0.000 1.110 444 W CA -0.530 56.918 57.345 0.172 0.000 1.230 444 W CB 1.155 30.762 29.460 0.244 0.000 1.405 444 W HN 0.438 nan 8.180 nan 0.000 0.493 445 A N 3.829 126.274 122.820 -0.625 0.000 2.401 445 A HA 0.639 4.959 4.320 0.000 0.000 0.310 445 A C -2.146 174.928 177.584 -0.850 0.000 1.075 445 A CA -0.639 50.932 52.037 -0.777 0.000 0.746 445 A CB 1.433 20.206 19.000 -0.378 0.000 1.277 445 A HN 0.839 nan 8.150 nan 0.000 0.425 446 H N 1.445 120.054 119.070 -0.768 0.000 2.589 446 H HA 0.649 5.205 4.556 -0.000 0.000 0.335 446 H C -1.717 173.573 175.328 -0.063 0.000 1.019 446 H CA -0.703 55.154 56.048 -0.319 0.000 1.213 446 H CB 0.803 30.448 29.762 -0.196 0.000 1.472 446 H HN 0.488 nan 8.280 nan 0.000 0.508 447 L N 4.723 125.721 121.223 -0.375 0.000 2.280 447 L HA 0.252 4.592 4.340 0.000 0.000 0.287 447 L C -0.164 176.454 176.870 -0.421 0.000 1.023 447 L CA -0.740 53.899 54.840 -0.335 0.000 0.819 447 L CB 1.200 43.164 42.059 -0.158 0.000 1.212 447 L HN 0.649 nan 8.230 nan 0.000 0.420 448 D N 4.815 125.006 120.400 -0.348 0.000 2.347 448 D HA 0.218 4.858 4.640 0.000 0.000 0.235 448 D C 0.566 176.847 176.300 -0.032 0.000 1.149 448 D CA -0.277 53.646 54.000 -0.129 0.000 0.850 448 D CB 1.224 42.056 40.800 0.054 0.000 1.061 448 D HN 0.542 nan 8.370 nan 0.000 0.487 449 I N 0.949 121.512 120.570 -0.012 0.000 3.974 449 I HA 0.348 4.518 4.170 0.000 0.000 0.334 449 I C 1.556 177.675 176.117 0.004 0.000 1.437 449 I CA -0.544 60.752 61.300 -0.007 0.000 1.113 449 I CB 0.545 38.535 38.000 -0.016 0.000 1.063 449 I HN 0.208 nan 8.210 nan 0.000 0.400 450 A N 2.237 125.068 122.820 0.019 0.000 1.903 450 A HA -0.151 4.169 4.320 0.000 0.000 0.219 450 A C 2.282 179.870 177.584 0.006 0.000 1.191 450 A CA 2.479 54.525 52.037 0.015 0.000 0.638 450 A CB -1.391 17.625 19.000 0.026 0.000 0.823 450 A HN 0.571 nan 8.150 nan 0.000 0.451 451 G N -0.749 108.059 108.800 0.014 0.000 2.404 451 G HA2 -0.074 3.886 3.960 0.000 0.000 0.213 451 G HA3 -0.074 3.886 3.960 0.000 0.000 0.213 451 G C 1.923 176.820 174.900 -0.005 0.000 1.189 451 G CA 1.527 46.632 45.100 0.009 0.000 0.796 451 G HN 0.910 nan 8.290 nan 0.000 0.532 452 S N 0.606 116.303 115.700 -0.005 0.000 2.447 452 S HA 0.430 4.900 4.470 0.000 0.000 0.233 452 S C 1.356 175.936 174.600 -0.034 0.000 1.006 452 S CA 0.753 58.939 58.200 -0.023 0.000 0.957 452 S CB -0.142 63.046 63.200 -0.020 0.000 0.773 452 S HN 0.623 nan 8.310 nan 0.000 0.507 459 S N -0.289 115.407 115.700 -0.008 0.000 2.388 459 S HA -0.021 4.449 4.470 0.000 0.000 0.223 459 S C 1.130 175.726 174.600 -0.006 0.000 1.034 459 S CA 1.129 59.324 58.200 -0.008 0.000 0.963 459 S CB -0.544 62.648 63.200 -0.012 0.000 0.827 459 S HN 1.842 nan 8.310 nan 0.000 0.481 460 C N 2.414 121.708 119.300 -0.009 0.000 3.349 460 C HA -0.082 4.378 4.460 0.000 0.000 0.275 460 C C 0.023 175.007 174.990 -0.010 0.000 1.322 460 C CA 0.967 59.978 59.018 -0.010 0.000 2.261 460 C CB -2.262 25.475 27.740 -0.005 0.000 1.446 460 C HN 0.731 nan 8.230 nan 0.000 0.533 461 K N 0.895 121.285 120.400 -0.017 0.000 2.513 461 K HA 0.638 4.958 4.320 0.000 0.000 0.251 461 K C -0.074 176.503 176.600 -0.038 0.000 0.939 461 K CA -0.070 56.207 56.287 -0.017 0.000 0.793 461 K CB 1.575 34.073 32.500 -0.004 0.000 1.241 461 K HN 0.493 nan 8.250 nan 0.000 0.431 462 A N 2.038 124.824 122.820 -0.056 0.000 2.520 462 A HA 0.137 4.457 4.320 0.000 0.000 0.245 462 A C 0.834 178.355 177.584 -0.105 0.000 1.072 462 A CA 0.494 52.475 52.037 -0.093 0.000 0.761 462 A CB 0.113 19.033 19.000 -0.134 0.000 1.004 462 A HN 0.872 nan 8.150 nan 0.000 0.499 463 S N 1.698 117.337 115.700 -0.101 0.000 2.520 463 S HA 0.418 4.888 4.470 0.000 0.000 0.219 463 S C 1.366 175.898 174.600 -0.114 0.000 1.028 463 S CA 0.909 59.050 58.200 -0.097 0.000 0.921 463 S CB 0.068 63.226 63.200 -0.070 0.000 0.844 463 S HN 2.534 nan 8.310 nan 0.000 0.495 464 G N 1.885 110.613 108.800 -0.120 0.000 2.159 464 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 464 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 464 G C 0.138 174.997 174.900 -0.067 0.000 0.977 464 G CA 0.057 45.090 45.100 -0.110 0.000 0.652 464 G HN 0.558 nan 8.290 nan 0.000 0.531 465 R N 0.452 120.917 120.500 -0.060 0.000 2.560 465 R HA 0.398 4.738 4.340 0.000 0.000 0.270 465 R C -2.183 174.095 176.300 -0.036 0.000 1.074 465 R CA -1.167 54.908 56.100 -0.042 0.000 1.140 465 R CB 0.815 31.087 30.300 -0.045 0.000 1.073 465 R HN 0.095 nan 8.270 nan 0.000 0.527 466 P HA 0.101 nan 4.420 nan 0.000 0.208 466 P C 0.603 177.905 177.300 0.002 0.000 1.837 466 P CA -0.034 63.056 63.100 -0.017 0.000 0.953 466 P CB 0.303 31.990 31.700 -0.022 0.000 1.870 467 V N 1.979 121.895 119.914 0.003 0.000 2.343 467 V HA -0.129 3.991 4.120 0.000 0.000 0.247 467 V C -0.405 175.721 176.094 0.054 0.000 1.051 467 V CA 2.179 64.492 62.300 0.022 0.000 1.036 467 V CB -1.909 29.922 31.823 0.013 0.000 0.654 467 V HN 0.301 nan 8.190 nan 0.000 0.451 468 P HA -0.137 nan 4.420 nan 0.000 0.216 468 P C 1.933 179.353 177.300 0.200 0.000 1.153 468 P CA 1.138 64.319 63.100 0.135 0.000 0.848 468 P CB -0.057 31.690 31.700 0.079 0.000 0.787 469 L N -0.874 120.399 121.223 0.084 0.000 2.012 469 L HA -0.153 4.187 4.340 0.000 0.000 0.210 469 L C 2.192 179.149 176.870 0.145 0.000 1.073 469 L CA 1.894 56.775 54.840 0.069 0.000 0.748 469 L CB -1.316 40.747 42.059 0.006 0.000 0.891 469 L HN -0.153 nan 8.230 nan 0.000 0.431 470 L N -1.425 119.866 121.223 0.115 0.000 2.093 470 L HA -0.172 4.168 4.340 0.000 0.000 0.208 470 L C 2.387 179.360 176.870 0.172 0.000 1.085 470 L CA 0.893 55.822 54.840 0.148 0.000 0.755 470 L CB -0.555 41.558 42.059 0.090 0.000 0.904 470 L HN 0.160 nan 8.230 nan 0.000 0.435 471 V N -1.099 118.886 119.914 0.118 0.000 2.453 471 V HA -0.263 3.857 4.120 0.000 0.000 0.247 471 V C 2.432 178.538 176.094 0.020 0.000 1.048 471 V CA 1.453 63.776 62.300 0.038 0.000 1.049 471 V CB -0.797 31.018 31.823 -0.012 0.000 0.672 471 V HN 0.465 nan 8.190 nan 0.000 0.457 472 H N -1.267 117.830 119.070 0.044 0.000 2.353 472 H HA -0.214 4.342 4.556 -0.000 0.000 0.300 472 H C 2.277 177.645 175.328 0.065 0.000 1.090 472 H CA 2.460 58.535 56.048 0.044 0.000 1.327 472 H CB -0.160 29.633 29.762 0.051 0.000 1.383 472 H HN 0.566 nan 8.280 nan 0.000 0.508 473 Y N 1.821 122.188 120.300 0.111 0.000 2.145 473 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 473 Y C 2.466 178.380 175.900 0.023 0.000 1.145 473 Y CA 1.154 59.285 58.100 0.051 0.000 1.148 473 Y CB -0.736 37.742 38.460 0.031 0.000 0.981 473 Y HN 0.007 nan 8.280 nan 0.000 0.507 474 L N -0.358 120.771 121.223 -0.157 0.000 2.083 474 L HA -0.227 4.113 4.340 0.000 0.000 0.209 474 L C 2.501 179.248 176.870 -0.206 0.000 1.083 474 L CA 1.462 56.146 54.840 -0.261 0.000 0.752 474 L CB -0.553 41.448 42.059 -0.097 0.000 0.899 474 L HN 0.304 nan 8.230 nan 0.000 0.433 475 I N -0.958 119.532 120.570 -0.134 0.000 2.252 475 I HA -0.298 3.872 4.170 0.000 0.000 0.245 475 I C 2.852 178.905 176.117 -0.106 0.000 1.102 475 I CA 1.317 62.548 61.300 -0.114 0.000 1.385 475 I CB -0.198 37.730 38.000 -0.120 0.000 1.064 475 I HN 0.214 nan 8.210 nan 0.000 0.414 476 S N 0.160 115.801 115.700 -0.099 0.000 2.370 476 S HA -0.229 4.241 4.470 0.000 0.000 0.226 476 S C 2.056 176.576 174.600 -0.133 0.000 1.033 476 S CA 1.391 59.542 58.200 -0.081 0.000 1.011 476 S CB -0.110 63.074 63.200 -0.028 0.000 0.852 476 S HN 0.370 nan 8.310 nan 0.000 0.457 477 Q N 0.571 120.219 119.800 -0.255 0.000 2.119 477 Q HA 0.085 4.425 4.340 0.000 0.000 0.201 477 Q C 2.530 178.443 176.000 -0.145 0.000 0.972 477 Q CA 1.354 57.010 55.803 -0.246 0.000 0.847 477 Q CB -0.840 27.648 28.738 -0.416 0.000 0.903 477 Q HN 0.680 nan 8.270 nan 0.000 0.433 478 A N 1.323 124.064 122.820 -0.132 0.000 1.933 478 A HA -0.181 4.139 4.320 0.000 0.000 0.218 478 A C 2.089 179.638 177.584 -0.060 0.000 1.175 478 A CA 1.464 53.453 52.037 -0.081 0.000 0.628 478 A CB -0.270 18.688 19.000 -0.069 0.000 0.814 478 A HN 0.233 nan 8.150 nan 0.000 0.444 479 K N -0.750 119.614 120.400 -0.060 0.000 2.097 479 K HA -0.148 4.172 4.320 0.000 0.000 0.205 479 K C 2.012 178.592 176.600 -0.034 0.000 1.050 479 K CA 1.407 57.670 56.287 -0.040 0.000 0.938 479 K CB -0.054 32.426 32.500 -0.034 0.000 0.718 479 K HN 0.449 nan 8.250 nan 0.000 0.442 480 E N 1.224 121.400 120.200 -0.040 0.000 2.338 480 E HA -0.140 4.210 4.350 0.000 0.000 0.197 480 E C 1.313 177.897 176.600 -0.026 0.000 1.007 480 E CA 1.002 57.385 56.400 -0.029 0.000 0.849 480 E CB -0.092 29.591 29.700 -0.029 0.000 0.774 480 E HN 0.168 nan 8.360 nan 0.000 0.506 481 N N -0.101 118.579 118.700 -0.033 0.000 2.223 481 N HA -0.075 4.665 4.740 0.000 0.000 0.185 481 N C 0.457 175.954 175.510 -0.021 0.000 1.016 481 N CA 0.771 53.805 53.050 -0.028 0.000 0.863 481 N CB -0.052 38.415 38.487 -0.033 0.000 0.983 481 N HN 0.245 nan 8.380 nan 0.000 0.429 482 L N 0.000 121.211 121.223 -0.021 0.000 2.949 482 L HA 0.000 4.340 4.340 0.000 0.000 0.249 482 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 482 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 482 L HN 0.000 nan 8.230 nan 0.000 0.502