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 1el7_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 T N 2.110 116.687 114.554 0.039 0.000 2.797 2 T HA 0.542 4.893 4.350 0.001 0.000 0.279 2 T C -0.938 173.862 174.700 0.166 0.000 0.991 2 T CA -0.278 61.881 62.100 0.098 0.000 0.979 2 T CB 1.415 70.411 68.868 0.213 0.000 0.943 2 T HN 0.320 nan 8.240 nan 0.000 0.444 3 H N 1.729 120.745 119.070 -0.090 0.000 2.463 3 H HA 0.667 5.224 4.556 0.001 0.000 0.332 3 H C -1.302 173.876 175.328 -0.251 0.000 1.127 3 H CA -0.574 55.448 56.048 -0.043 0.000 1.238 3 H CB 0.496 30.234 29.762 -0.040 0.000 1.478 3 H HN 0.477 nan 8.280 nan 0.000 0.499 4 F N 1.462 121.089 119.950 -0.538 0.000 2.640 4 F HA 0.186 4.713 4.527 0.001 0.000 0.324 4 F C 0.949 176.471 175.800 -0.463 0.000 1.077 4 F CA -0.729 57.076 58.000 -0.325 0.000 0.965 4 F CB 1.767 40.662 39.000 -0.174 0.000 1.351 4 F HN 0.555 nan 8.300 nan 0.000 0.487 5 D N 0.054 120.464 120.400 0.017 0.000 2.120 5 D HA 0.068 4.709 4.640 0.001 0.000 0.202 5 D C -0.104 176.196 176.300 0.001 0.000 0.972 5 D CA 1.553 55.557 54.000 0.008 0.000 0.837 5 D CB 0.337 41.163 40.800 0.043 0.000 0.989 5 D HN 0.008 nan 8.370 nan 0.000 0.469 6 V N 0.944 120.872 119.914 0.023 0.000 2.841 6 V HA 0.395 4.516 4.120 0.001 0.000 0.310 6 V C -0.371 175.687 176.094 -0.061 0.000 1.090 6 V CA -0.758 61.533 62.300 -0.014 0.000 0.930 6 V CB 2.924 34.733 31.823 -0.022 0.000 1.014 6 V HN -0.102 nan 8.190 nan 0.000 0.425 7 I N 3.479 124.006 120.570 -0.073 0.000 2.406 7 I HA 0.526 4.697 4.170 0.001 0.000 0.290 7 I C -0.851 175.214 176.117 -0.087 0.000 0.999 7 I CA -0.869 60.351 61.300 -0.133 0.000 1.124 7 I CB 2.190 40.137 38.000 -0.088 0.000 1.289 7 I HN 0.286 nan 8.210 nan 0.000 0.441 8 V N 7.257 127.100 119.914 -0.118 0.000 2.384 8 V HA 0.311 4.431 4.120 0.001 0.000 0.287 8 V C -0.076 175.982 176.094 -0.060 0.000 1.020 8 V CA -0.675 61.581 62.300 -0.073 0.000 0.850 8 V CB 1.812 33.585 31.823 -0.084 0.000 0.987 8 V HN 0.368 nan 8.190 nan 0.000 0.436 9 V N 4.227 124.145 119.914 0.006 0.000 2.333 9 V HA 0.810 4.930 4.120 0.001 0.000 0.274 9 V C 0.656 176.775 176.094 0.040 0.000 1.028 9 V CA 0.328 62.648 62.300 0.035 0.000 0.851 9 V CB 0.802 32.728 31.823 0.172 0.000 1.000 9 V HN 1.237 nan 8.190 nan 0.000 0.456 10 G N 4.419 113.221 108.800 0.002 0.000 2.826 10 G HA2 0.188 4.148 3.960 0.001 0.000 0.623 10 G HA3 0.188 4.148 3.960 0.001 0.000 0.623 10 G C -0.105 174.814 174.900 0.031 0.000 1.127 10 G CA -0.312 44.811 45.100 0.037 0.000 1.165 10 G HN 1.403 nan 8.290 nan 0.000 0.504 11 A N 1.425 124.259 122.820 0.023 0.000 3.258 11 A HA 0.770 5.091 4.320 0.001 0.000 0.275 11 A C 1.385 178.991 177.584 0.036 0.000 1.452 11 A CA 1.128 53.170 52.037 0.008 0.000 1.120 11 A CB -0.211 18.775 19.000 -0.023 0.000 1.107 11 A HN 1.873 nan 8.150 nan 0.000 0.651 12 G N -0.383 108.456 108.800 0.065 0.000 2.882 12 G HA2 0.353 4.313 3.960 0.001 0.000 0.164 12 G HA3 0.353 4.313 3.960 0.001 0.000 0.164 12 G C 1.213 176.096 174.900 -0.029 0.000 1.429 12 G CA 0.618 45.746 45.100 0.045 0.000 1.059 12 G HN 0.315 nan 8.290 nan 0.000 0.581 13 S N 0.086 115.802 115.700 0.028 0.000 2.369 13 S HA -0.184 4.287 4.470 0.001 0.000 0.225 13 S C 2.454 176.970 174.600 -0.139 0.000 1.043 13 S CA 1.929 60.137 58.200 0.013 0.000 1.074 13 S CB -0.295 62.936 63.200 0.051 0.000 0.962 13 S HN 0.338 nan 8.310 nan 0.000 0.433 14 M N 0.838 120.316 119.600 -0.203 0.000 2.248 14 M HA 0.135 4.616 4.480 0.001 0.000 0.265 14 M C 2.590 178.800 176.300 -0.150 0.000 1.079 14 M CA 1.381 56.532 55.300 -0.247 0.000 1.150 14 M CB -2.203 30.216 32.600 -0.300 0.000 1.366 14 M HN 0.429 nan 8.290 nan 0.000 0.433 15 G N 0.099 108.849 108.800 -0.083 0.000 2.418 15 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 15 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 15 G C 1.595 176.446 174.900 -0.081 0.000 1.158 15 G CA 0.932 45.993 45.100 -0.065 0.000 0.771 15 G HN 0.322 nan 8.290 nan 0.000 0.545 16 M N 1.262 120.823 119.600 -0.064 0.000 2.229 16 M HA 0.278 4.759 4.480 0.001 0.000 0.264 16 M C 2.650 178.859 176.300 -0.151 0.000 1.063 16 M CA 1.258 56.531 55.300 -0.047 0.000 1.114 16 M CB -0.336 32.277 32.600 0.022 0.000 1.387 16 M HN 0.235 nan 8.290 nan 0.000 0.420 17 A N -0.405 122.258 122.820 -0.262 0.000 1.877 17 A HA 0.020 4.341 4.320 0.001 0.000 0.216 17 A C 2.346 179.690 177.584 -0.400 0.000 1.186 17 A CA 1.947 53.591 52.037 -0.654 0.000 0.620 17 A CB -1.373 17.341 19.000 -0.476 0.000 0.822 17 A HN 0.565 nan 8.150 nan 0.000 0.443 18 A N -0.422 122.256 122.820 -0.238 0.000 1.902 18 A HA 0.094 4.414 4.320 0.001 0.000 0.217 18 A C 2.445 179.948 177.584 -0.134 0.000 1.181 18 A CA 2.016 53.954 52.037 -0.165 0.000 0.623 18 A CB -1.480 17.446 19.000 -0.123 0.000 0.818 18 A HN 0.772 nan 8.150 nan 0.000 0.443 19 G N -1.521 107.212 108.800 -0.112 0.000 2.440 19 G HA2 -0.310 3.650 3.960 0.001 0.000 0.218 19 G HA3 -0.310 3.650 3.960 0.001 0.000 0.218 19 G C 1.564 176.431 174.900 -0.055 0.000 1.154 19 G CA 1.359 46.413 45.100 -0.077 0.000 0.767 19 G HN 0.683 nan 8.290 nan 0.000 0.552 20 Y N 0.892 121.067 120.300 -0.209 0.000 2.145 20 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 20 Y C 3.019 178.825 175.900 -0.156 0.000 1.145 20 Y CA 2.167 60.160 58.100 -0.177 0.000 1.148 20 Y CB -0.096 38.171 38.460 -0.322 0.000 0.981 20 Y HN 0.132 nan 8.280 nan 0.000 0.507 21 Q N 0.571 120.214 119.800 -0.261 0.000 2.096 21 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 21 Q C 2.423 178.277 176.000 -0.244 0.000 0.982 21 Q CA 1.930 57.552 55.803 -0.301 0.000 0.850 21 Q CB -0.514 28.130 28.738 -0.157 0.000 0.901 21 Q HN 0.589 nan 8.270 nan 0.000 0.422 22 L N -0.092 121.029 121.223 -0.169 0.000 2.005 22 L HA -0.132 4.209 4.340 0.001 0.000 0.207 22 L C 2.521 179.320 176.870 -0.118 0.000 1.072 22 L CA 1.093 55.863 54.840 -0.117 0.000 0.744 22 L CB -0.712 41.298 42.059 -0.081 0.000 0.895 22 L HN 0.110 nan 8.230 nan 0.000 0.433 23 A N 0.064 122.810 122.820 -0.123 0.000 1.940 23 A HA -0.285 4.035 4.320 0.001 0.000 0.219 23 A C 2.350 179.854 177.584 -0.133 0.000 1.176 23 A CA 2.089 54.069 52.037 -0.094 0.000 0.631 23 A CB -0.534 18.429 19.000 -0.060 0.000 0.814 23 A HN 0.337 nan 8.150 nan 0.000 0.446 24 K N -0.496 119.753 120.400 -0.252 0.000 2.280 24 K HA -0.143 4.177 4.320 0.001 0.000 0.202 24 K C 1.573 178.081 176.600 -0.152 0.000 1.047 24 K CA 1.487 57.619 56.287 -0.259 0.000 0.942 24 K CB -0.115 32.099 32.500 -0.478 0.000 0.739 24 K HN 0.647 nan 8.250 nan 0.000 0.457 25 Q N -1.090 118.632 119.800 -0.129 0.000 2.246 25 Q HA 0.126 4.466 4.340 0.001 0.000 0.202 25 Q C 0.445 176.414 176.000 -0.051 0.000 0.883 25 Q CA 0.352 56.107 55.803 -0.080 0.000 0.952 25 Q CB 1.047 29.741 28.738 -0.074 0.000 1.078 25 Q HN 0.532 nan 8.270 nan 0.000 0.493 26 G N 0.667 109.439 108.800 -0.047 0.000 2.148 26 G HA2 -0.254 3.706 3.960 0.001 0.000 0.254 26 G HA3 -0.254 3.706 3.960 0.001 0.000 0.254 26 G C 0.162 175.055 174.900 -0.011 0.000 0.981 26 G CA 0.028 45.114 45.100 -0.023 0.000 0.670 26 G HN 0.249 nan 8.290 nan 0.000 0.528 27 V N 1.182 121.085 119.914 -0.018 0.000 2.455 27 V HA 0.257 4.377 4.120 0.001 0.000 0.273 27 V C 1.132 177.241 176.094 0.024 0.000 1.045 27 V CA -0.090 62.209 62.300 -0.001 0.000 0.976 27 V CB 1.493 33.307 31.823 -0.015 0.000 0.993 27 V HN 0.403 nan 8.190 nan 0.000 0.475 28 K N 4.021 124.452 120.400 0.053 0.000 2.382 28 K HA 0.184 4.505 4.320 0.001 0.000 0.286 28 K C -0.206 176.514 176.600 0.200 0.000 1.062 28 K CA 0.129 56.486 56.287 0.115 0.000 1.000 28 K CB 0.089 32.636 32.500 0.078 0.000 0.954 28 K HN 0.817 nan 8.250 nan 0.000 0.470 29 T N 4.598 119.254 114.554 0.170 0.000 2.863 29 T HA 0.387 4.737 4.350 0.001 0.000 0.285 29 T C -1.256 173.342 174.700 -0.170 0.000 1.009 29 T CA -0.776 61.345 62.100 0.034 0.000 0.989 29 T CB 1.298 70.145 68.868 -0.035 0.000 1.004 29 T HN 0.465 nan 8.240 nan 0.000 0.455 30 L N 3.456 124.369 121.223 -0.517 0.000 2.356 30 L HA 0.704 5.044 4.340 0.001 0.000 0.277 30 L C -1.808 174.781 176.870 -0.467 0.000 0.996 30 L CA -0.640 53.692 54.840 -0.847 0.000 0.822 30 L CB 0.944 41.996 42.059 -1.677 0.000 1.256 30 L HN 0.546 nan 8.230 nan 0.000 0.413 31 L N 5.958 126.973 121.223 -0.346 0.000 2.305 31 L HA 0.680 5.020 4.340 0.001 0.000 0.284 31 L C -0.749 175.976 176.870 -0.242 0.000 1.013 31 L CA -0.504 54.199 54.840 -0.229 0.000 0.819 31 L CB 1.960 43.932 42.059 -0.144 0.000 1.227 31 L HN 0.338 nan 8.230 nan 0.000 0.417 32 V N 1.791 121.577 119.914 -0.213 0.000 2.448 32 V HA 0.506 4.626 4.120 0.001 0.000 0.295 32 V C -0.860 175.138 176.094 -0.159 0.000 1.025 32 V CA -0.517 61.656 62.300 -0.212 0.000 0.859 32 V CB 1.868 33.555 31.823 -0.227 0.000 0.988 32 V HN 0.702 nan 8.190 nan 0.000 0.431 33 D N 2.382 122.675 120.400 -0.178 0.000 2.738 33 D HA 0.684 5.324 4.640 0.001 0.000 0.237 33 D C 0.737 176.847 176.300 -0.317 0.000 1.123 33 D CA -0.087 53.803 54.000 -0.183 0.000 0.856 33 D CB 2.379 43.126 40.800 -0.090 0.000 1.552 33 D HN 0.553 nan 8.370 nan 0.000 0.480 34 A N 2.240 124.776 122.820 -0.473 0.000 2.067 34 A HA 0.076 4.396 4.320 0.001 0.000 0.219 34 A C 0.216 177.127 177.584 -1.121 0.000 1.158 34 A CA 1.183 52.720 52.037 -0.832 0.000 0.661 34 A CB -0.333 17.964 19.000 -1.173 0.000 0.801 34 A HN 0.464 nan 8.150 nan 0.000 0.452 35 F N -2.112 117.598 119.950 -0.401 0.000 3.145 35 F HA 0.517 5.044 4.527 0.000 0.000 0.324 35 F C -0.270 175.189 175.800 -0.568 0.000 1.467 35 F CA -1.148 56.560 58.000 -0.488 0.000 1.048 35 F CB 0.388 38.905 39.000 -0.804 0.000 1.698 35 F HN -0.128 nan 8.300 nan 0.000 0.427 36 D N 0.854 121.172 120.400 -0.137 0.000 2.408 36 D HA 0.376 5.016 4.640 0.001 0.000 0.261 36 D C -2.872 173.539 176.300 0.186 0.000 1.190 36 D CA -2.258 51.681 54.000 -0.101 0.000 0.910 36 D CB 0.910 41.639 40.800 -0.118 0.000 1.097 36 D HN -0.083 nan 8.370 nan 0.000 0.522 37 P HA 0.223 nan 4.420 nan 0.000 0.271 37 P C -2.496 174.843 177.300 0.066 0.000 1.216 37 P CA -1.047 62.183 63.100 0.217 0.000 0.776 37 P CB 0.260 32.034 31.700 0.122 0.000 0.881 38 P HA 0.188 nan 4.420 nan 0.000 0.278 38 P C -0.940 176.469 177.300 0.182 0.000 1.238 38 P CA 0.091 63.217 63.100 0.043 0.000 0.794 38 P CB 0.730 32.401 31.700 -0.049 0.000 0.955 39 H N -1.899 117.372 119.070 0.334 0.000 2.960 39 H HA 0.598 5.154 4.556 0.000 0.000 0.303 39 H C 0.289 175.488 175.328 -0.215 0.000 1.412 39 H CA -0.660 55.402 56.048 0.023 0.000 1.227 39 H CB 0.114 29.867 29.762 -0.014 0.000 1.912 39 H HN 0.274 nan 8.280 nan 0.000 0.583 40 T N -2.929 111.499 114.554 -0.210 0.000 3.215 40 T HA 0.254 4.604 4.350 0.001 0.000 0.271 40 T C -0.080 174.216 174.700 -0.674 0.000 1.012 40 T CA -0.167 61.439 62.100 -0.824 0.000 0.899 40 T CB -1.020 67.472 68.868 -0.627 0.000 1.089 40 T HN 0.637 nan 8.240 nan 0.000 0.552 41 N N 0.206 118.808 118.700 -0.162 0.000 2.254 41 N HA 0.339 5.080 4.740 0.001 0.000 0.190 41 N C 1.237 176.904 175.510 0.262 0.000 1.107 41 N CA -0.104 52.870 53.050 -0.126 0.000 0.869 41 N CB 0.623 38.641 38.487 -0.782 0.000 0.983 41 N HN 0.508 nan 8.380 nan 0.000 0.487 42 G N -0.561 108.377 108.800 0.230 0.000 3.134 42 G HA2 0.207 4.167 3.960 0.001 0.000 0.158 42 G HA3 0.207 4.167 3.960 0.001 0.000 0.158 42 G C 0.186 175.190 174.900 0.173 0.000 1.334 42 G CA -0.288 44.998 45.100 0.309 0.000 1.001 42 G HN 0.066 nan 8.290 nan 0.000 0.600 43 S N -0.090 115.669 115.700 0.098 0.000 2.650 43 S HA 0.158 4.629 4.470 0.001 0.000 0.240 43 S C 0.922 175.572 174.600 0.084 0.000 1.007 43 S CA -0.247 58.027 58.200 0.123 0.000 0.984 43 S CB -0.117 63.205 63.200 0.204 0.000 0.910 43 S HN 0.717 nan 8.310 nan 0.000 0.509 44 H N 0.389 119.522 119.070 0.104 0.000 2.755 44 H HA 0.262 4.818 4.556 0.000 0.000 0.273 44 H C 0.522 175.787 175.328 -0.106 0.000 1.055 44 H CA -0.384 55.639 56.048 -0.040 0.000 1.191 44 H CB -0.084 29.672 29.762 -0.009 0.000 1.536 44 H HN 0.484 nan 8.280 nan 0.000 0.529 45 H N 0.030 119.018 119.070 -0.136 0.000 2.523 45 H HA 0.419 4.976 4.556 0.001 0.000 0.317 45 H C 0.989 176.282 175.328 -0.058 0.000 1.511 45 H CA -0.003 55.995 56.048 -0.083 0.000 1.499 45 H CB 0.577 30.284 29.762 -0.091 0.000 1.742 45 H HN 0.220 nan 8.280 nan 0.000 0.750 46 G N -0.408 108.387 108.800 -0.008 0.000 2.159 46 G HA2 -0.319 3.641 3.960 0.001 0.000 0.227 46 G HA3 -0.319 3.641 3.960 0.001 0.000 0.227 46 G C 0.275 175.181 174.900 0.009 0.000 0.986 46 G CA 1.166 46.262 45.100 -0.007 0.000 0.651 46 G HN 0.966 nan 8.290 nan 0.000 0.523 47 D N -1.540 118.839 120.400 -0.035 0.000 3.587 47 D HA -0.219 4.422 4.640 0.001 0.000 0.199 47 D C 0.973 177.163 176.300 -0.184 0.000 1.393 47 D CA 3.939 57.908 54.000 -0.052 0.000 2.278 47 D CB -1.397 39.434 40.800 0.052 0.000 1.271 47 D HN 1.632 nan 8.370 nan 0.000 0.427 48 T N -1.702 112.634 114.554 -0.364 0.000 2.908 48 T HA 0.854 5.204 4.350 0.001 0.000 0.290 48 T C -0.555 173.834 174.700 -0.519 0.000 1.034 48 T CA -1.020 60.711 62.100 -0.614 0.000 1.010 48 T CB 2.545 70.856 68.868 -0.929 0.000 1.068 48 T HN 0.190 nan 8.240 nan 0.000 0.481 49 R N 1.351 121.687 120.500 -0.274 0.000 2.604 49 R HA 0.480 4.821 4.340 0.001 0.000 0.281 49 R C -0.820 175.590 176.300 0.183 0.000 1.020 49 R CA -0.726 55.391 56.100 0.027 0.000 0.899 49 R CB 2.088 32.282 30.300 -0.177 0.000 1.205 49 R HN 0.752 nan 8.270 nan 0.000 0.450 50 I N 3.308 123.981 120.570 0.171 0.000 2.519 50 I HA 0.301 4.472 4.170 0.001 0.000 0.287 50 I C 0.583 176.685 176.117 -0.024 0.000 1.047 50 I CA -0.308 60.976 61.300 -0.026 0.000 1.381 50 I CB 0.933 38.778 38.000 -0.258 0.000 1.417 50 I HN 0.432 nan 8.210 nan 0.000 0.540 51 I N 6.618 127.176 120.570 -0.021 0.000 2.436 51 I HA 0.459 4.630 4.170 0.001 0.000 0.289 51 I C -0.700 175.372 176.117 -0.075 0.000 1.010 51 I CA -0.460 60.819 61.300 -0.035 0.000 1.098 51 I CB 0.858 38.852 38.000 -0.010 0.000 1.266 51 I HN 0.603 nan 8.210 nan 0.000 0.434 52 R N 4.855 125.332 120.500 -0.038 0.000 2.854 52 R HA 0.519 4.859 4.340 0.001 0.000 0.271 52 R C -0.361 175.976 176.300 0.062 0.000 0.996 52 R CA -0.553 55.511 56.100 -0.059 0.000 0.961 52 R CB 1.870 32.222 30.300 0.086 0.000 1.182 52 R HN 0.740 nan 8.270 nan 0.000 0.479 53 H N 0.013 119.125 119.070 0.070 0.000 2.338 53 H HA 0.279 4.835 4.556 0.000 0.000 0.291 53 H C 0.140 175.531 175.328 0.105 0.000 0.989 53 H CA -0.057 56.023 56.048 0.054 0.000 1.281 53 H CB 0.395 30.171 29.762 0.023 0.000 1.484 53 H HN 0.546 nan 8.280 nan 0.000 0.576 54 A N 1.393 124.324 122.820 0.185 0.000 2.484 54 A HA 0.072 4.392 4.320 0.001 0.000 0.268 54 A C -1.219 176.458 177.584 0.156 0.000 1.114 54 A CA 0.393 52.505 52.037 0.125 0.000 0.780 54 A CB -0.871 18.155 19.000 0.043 0.000 1.061 54 A HN 0.489 nan 8.150 nan 0.000 0.505 55 Y N 2.497 122.798 120.300 0.001 0.000 2.402 55 Y HA 0.414 4.964 4.550 0.000 0.000 0.332 55 Y C 1.460 177.309 175.900 -0.086 0.000 0.960 55 Y CA -0.011 58.086 58.100 -0.005 0.000 1.228 55 Y CB 1.494 40.030 38.460 0.127 0.000 1.120 55 Y HN 0.780 nan 8.280 nan 0.000 0.491 56 G N 2.829 111.312 108.800 -0.528 0.000 2.448 56 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 56 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 56 G C 1.071 175.866 174.900 -0.176 0.000 1.127 56 G CA 0.743 45.464 45.100 -0.632 0.000 0.766 56 G HN 0.630 nan 8.290 nan 0.000 0.552 57 E N -0.372 119.672 120.200 -0.259 0.000 2.347 57 E HA 0.332 4.683 4.350 0.001 0.000 0.196 57 E C 1.073 177.795 176.600 0.204 0.000 1.008 57 E CA 0.803 57.149 56.400 -0.090 0.000 0.852 57 E CB 0.181 29.657 29.700 -0.373 0.000 0.783 57 E HN 0.426 nan 8.360 nan 0.000 0.505 58 G N -0.017 108.944 108.800 0.267 0.000 2.146 58 G HA2 0.003 3.964 3.960 0.001 0.000 0.261 58 G HA3 0.003 3.964 3.960 0.001 0.000 0.261 58 G C 0.025 175.159 174.900 0.391 0.000 1.745 58 G CA -0.437 44.867 45.100 0.341 0.000 0.905 58 G HN 0.093 nan 8.290 nan 0.000 0.746 59 R N 0.677 121.318 120.500 0.235 0.000 2.200 59 R HA -0.104 4.237 4.340 0.001 0.000 0.234 59 R C 1.280 177.704 176.300 0.207 0.000 1.127 59 R CA 1.983 58.224 56.100 0.235 0.000 0.989 59 R CB -0.157 30.281 30.300 0.230 0.000 0.869 59 R HN 0.472 nan 8.270 nan 0.000 0.459 60 E N 0.494 120.769 120.200 0.123 0.000 2.401 60 E HA -0.145 4.206 4.350 0.001 0.000 0.199 60 E C 0.850 177.388 176.600 -0.102 0.000 1.023 60 E CA 0.997 57.373 56.400 -0.040 0.000 0.859 60 E CB -0.428 29.129 29.700 -0.239 0.000 0.780 60 E HN 0.563 nan 8.360 nan 0.000 0.523 61 Y N -0.420 119.864 120.300 -0.027 0.000 2.517 61 Y HA -0.011 4.539 4.550 0.000 0.000 0.281 61 Y C 1.987 177.884 175.900 -0.005 0.000 1.125 61 Y CA 0.023 58.093 58.100 -0.050 0.000 1.283 61 Y CB 0.176 38.565 38.460 -0.119 0.000 1.042 61 Y HN -0.086 nan 8.280 nan 0.000 0.547 62 V N 1.242 121.190 119.914 0.056 0.000 2.282 62 V HA -0.291 3.829 4.120 0.001 0.000 0.249 62 V C -0.383 175.663 176.094 -0.081 0.000 1.057 62 V CA 2.208 64.429 62.300 -0.130 0.000 1.032 62 V CB -1.705 29.688 31.823 -0.717 0.000 0.645 62 V HN 0.294 nan 8.190 nan 0.000 0.447 63 P HA -0.160 nan 4.420 nan 0.000 0.215 63 P C 1.918 179.279 177.300 0.102 0.000 1.157 63 P CA 1.249 64.365 63.100 0.026 0.000 0.868 63 P CB -0.089 31.643 31.700 0.054 0.000 0.788 64 L N -0.671 120.658 121.223 0.177 0.000 2.093 64 L HA -0.039 4.302 4.340 0.001 0.000 0.208 64 L C 2.198 179.263 176.870 0.325 0.000 1.085 64 L CA 1.749 56.749 54.840 0.267 0.000 0.755 64 L CB -1.503 40.712 42.059 0.260 0.000 0.904 64 L HN -0.134 nan 8.230 nan 0.000 0.435 65 A N -0.695 122.335 122.820 0.349 0.000 1.902 65 A HA -0.150 4.170 4.320 0.001 0.000 0.217 65 A C 2.231 179.796 177.584 -0.031 0.000 1.181 65 A CA 1.852 53.969 52.037 0.134 0.000 0.623 65 A CB -0.767 18.290 19.000 0.095 0.000 0.818 65 A HN 0.464 nan 8.150 nan 0.000 0.443 66 L N -1.236 119.941 121.223 -0.077 0.000 2.093 66 L HA -0.134 4.206 4.340 0.001 0.000 0.208 66 L C 2.739 179.549 176.870 -0.100 0.000 1.085 66 L CA 1.509 56.236 54.840 -0.188 0.000 0.755 66 L CB -0.411 41.565 42.059 -0.138 0.000 0.904 66 L HN 0.357 nan 8.230 nan 0.000 0.435 67 R N 0.326 120.814 120.500 -0.018 0.000 2.092 67 R HA -0.082 4.258 4.340 0.001 0.000 0.231 67 R C 2.283 178.537 176.300 -0.078 0.000 1.119 67 R CA 1.836 57.936 56.100 0.000 0.000 0.970 67 R CB -0.669 29.699 30.300 0.114 0.000 0.864 67 R HN 0.142 nan 8.270 nan 0.000 0.440 68 S N 0.477 116.117 115.700 -0.100 0.000 2.368 68 S HA -0.169 4.301 4.470 0.001 0.000 0.225 68 S C 1.698 176.087 174.600 -0.352 0.000 1.030 68 S CA 1.329 59.352 58.200 -0.294 0.000 0.999 68 S CB -0.348 62.749 63.200 -0.172 0.000 0.844 68 S HN 0.379 nan 8.310 nan 0.000 0.459 69 Q N 1.563 121.284 119.800 -0.131 0.000 2.096 69 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 69 Q C 1.789 177.719 176.000 -0.116 0.000 0.982 69 Q CA 1.725 57.461 55.803 -0.111 0.000 0.850 69 Q CB -0.333 28.305 28.738 -0.166 0.000 0.901 69 Q HN 0.612 nan 8.270 nan 0.000 0.422 70 E N -0.415 119.759 120.200 -0.044 0.000 2.058 70 E HA -0.175 4.176 4.350 0.001 0.000 0.194 70 E C 1.968 178.581 176.600 0.022 0.000 0.997 70 E CA 1.383 57.818 56.400 0.060 0.000 0.801 70 E CB -0.172 29.540 29.700 0.020 0.000 0.746 70 E HN 0.374 nan 8.360 nan 0.000 0.450 71 L N -0.778 120.366 121.223 -0.131 0.000 2.141 71 L HA -0.135 4.206 4.340 0.001 0.000 0.209 71 L C 2.124 178.893 176.870 -0.169 0.000 1.094 71 L CA 0.950 55.680 54.840 -0.182 0.000 0.763 71 L CB -0.352 41.502 42.059 -0.342 0.000 0.908 71 L HN 0.289 nan 8.230 nan 0.000 0.437 72 W N -1.398 119.822 121.300 -0.134 0.000 2.381 72 W HA -0.187 4.473 4.660 0.000 0.000 0.301 72 W C 2.421 178.841 176.519 -0.165 0.000 1.205 72 W CA 0.010 57.222 57.345 -0.221 0.000 1.285 72 W CB -0.319 28.906 29.460 -0.393 0.000 1.133 72 W HN 0.020 nan 8.180 nan 0.000 0.521 73 Y N 0.877 121.244 120.300 0.111 0.000 2.274 73 Y HA -0.204 4.346 4.550 0.001 0.000 0.290 73 Y C 2.210 178.161 175.900 0.084 0.000 1.145 73 Y CA 1.332 59.483 58.100 0.085 0.000 1.203 73 Y CB -0.898 37.587 38.460 0.042 0.000 0.984 73 Y HN 0.097 nan 8.280 nan 0.000 0.533 74 E N -0.646 119.682 120.200 0.213 0.000 2.047 74 E HA -0.195 4.155 4.350 0.001 0.000 0.191 74 E C 2.086 178.765 176.600 0.132 0.000 0.987 74 E CA 1.045 57.537 56.400 0.153 0.000 0.799 74 E CB -0.388 29.386 29.700 0.123 0.000 0.752 74 E HN 0.266 nan 8.360 nan 0.000 0.449 75 L N 1.783 123.064 121.223 0.097 0.000 2.042 75 L HA -0.215 4.125 4.340 0.001 0.000 0.210 75 L C 2.222 179.130 176.870 0.062 0.000 1.076 75 L CA 1.912 56.764 54.840 0.020 0.000 0.749 75 L CB -0.429 41.581 42.059 -0.082 0.000 0.893 75 L HN 0.004 nan 8.230 nan 0.000 0.432 76 E N 0.014 120.291 120.200 0.128 0.000 2.097 76 E HA -0.275 4.075 4.350 0.001 0.000 0.196 76 E C 2.104 178.776 176.600 0.120 0.000 1.000 76 E CA 1.885 58.369 56.400 0.141 0.000 0.804 76 E CB -0.127 29.711 29.700 0.230 0.000 0.740 76 E HN 0.509 nan 8.360 nan 0.000 0.454 77 K N -0.232 120.247 120.400 0.131 0.000 2.365 77 K HA -0.063 4.257 4.320 0.001 0.000 0.199 77 K C 1.780 178.437 176.600 0.096 0.000 1.045 77 K CA 1.161 57.514 56.287 0.109 0.000 0.962 77 K CB 0.073 32.639 32.500 0.109 0.000 0.759 77 K HN 0.241 nan 8.250 nan 0.000 0.469 78 E N -0.146 120.112 120.200 0.097 0.000 2.340 78 E HA -0.012 4.338 4.350 0.001 0.000 0.194 78 E C 0.532 177.190 176.600 0.096 0.000 0.996 78 E CA 0.381 56.844 56.400 0.105 0.000 0.869 78 E CB 0.669 30.450 29.700 0.134 0.000 0.835 78 E HN 0.009 nan 8.360 nan 0.000 0.493 79 T N -0.839 113.755 114.554 0.068 0.000 2.916 79 T HA 0.107 4.457 4.350 0.001 0.000 0.292 79 T C 0.607 175.309 174.700 0.004 0.000 1.064 79 T CA -0.814 61.315 62.100 0.048 0.000 1.011 79 T CB 1.176 70.053 68.868 0.015 0.000 1.152 79 T HN 0.174 nan 8.240 nan 0.000 0.510 80 H N 0.902 119.901 119.070 -0.118 0.000 2.548 80 H HA 0.157 4.713 4.556 0.001 0.000 0.268 80 H C 0.233 175.458 175.328 -0.172 0.000 0.975 80 H CA 0.087 56.043 56.048 -0.154 0.000 1.195 80 H CB -0.443 29.195 29.762 -0.205 0.000 1.397 80 H HN 0.473 nan 8.280 nan 0.000 0.572 81 H N 1.779 120.526 119.070 -0.539 0.000 2.732 81 H HA 0.154 4.710 4.556 0.001 0.000 0.351 81 H C 0.119 175.328 175.328 -0.198 0.000 1.090 81 H CA -0.181 55.638 56.048 -0.382 0.000 1.431 81 H CB 1.475 31.016 29.762 -0.367 0.000 1.447 81 H HN 0.101 nan 8.280 nan 0.000 0.582 82 K N 2.505 122.864 120.400 -0.069 0.000 2.339 82 K HA 0.059 4.379 4.320 0.001 0.000 0.286 82 K C 0.506 177.114 176.600 0.014 0.000 1.050 82 K CA -0.105 56.125 56.287 -0.096 0.000 0.956 82 K CB 0.185 32.487 32.500 -0.331 0.000 0.990 82 K HN 0.391 nan 8.250 nan 0.000 0.475 83 I N 3.490 124.129 120.570 0.114 0.000 3.194 83 I HA 0.211 4.381 4.170 0.001 0.000 0.271 83 I C 0.196 176.442 176.117 0.214 0.000 1.150 83 I CA 0.435 61.813 61.300 0.131 0.000 1.440 83 I CB -0.512 37.539 38.000 0.086 0.000 1.276 83 I HN 0.570 nan 8.210 nan 0.000 0.457 84 F N 0.700 120.687 119.950 0.060 0.000 2.581 84 F HA 0.526 5.053 4.527 0.001 0.000 0.311 84 F C -0.922 174.932 175.800 0.090 0.000 1.113 84 F CA -0.293 57.683 58.000 -0.041 0.000 0.935 84 F CB 1.906 40.804 39.000 -0.170 0.000 1.232 84 F HN -0.312 nan 8.300 nan 0.000 0.445 85 T N 5.170 119.259 114.554 -0.775 0.000 2.812 85 T HA 0.238 4.589 4.350 0.001 0.000 0.282 85 T C -0.586 173.524 174.700 -0.982 0.000 0.990 85 T CA -0.784 60.995 62.100 -0.535 0.000 0.960 85 T CB 1.471 70.299 68.868 -0.067 0.000 0.948 85 T HN 0.547 nan 8.240 nan 0.000 0.438 86 K N 2.986 123.025 120.400 -0.601 0.000 2.278 86 K HA 0.091 4.412 4.320 0.001 0.000 0.237 86 K C 1.538 178.128 176.600 -0.018 0.000 1.229 86 K CA -0.143 55.975 56.287 -0.280 0.000 1.155 86 K CB -0.261 32.326 32.500 0.145 0.000 1.590 86 K HN 0.775 nan 8.250 nan 0.000 0.290 87 T N -0.951 113.593 114.554 -0.017 0.000 3.023 87 T HA 0.088 4.439 4.350 0.001 0.000 0.266 87 T C 0.964 175.770 174.700 0.177 0.000 1.093 87 T CA 0.302 62.475 62.100 0.122 0.000 1.129 87 T CB -0.217 68.737 68.868 0.144 0.000 0.899 87 T HN 0.556 nan 8.240 nan 0.000 0.491 88 G N -0.035 108.820 108.800 0.093 0.000 2.733 88 G HA2 0.078 4.039 3.960 0.001 0.000 0.686 88 G HA3 0.078 4.039 3.960 0.001 0.000 0.686 88 G C -0.947 173.945 174.900 -0.013 0.000 1.373 88 G CA -0.608 44.487 45.100 -0.008 0.000 0.838 88 G HN 0.891 nan 8.290 nan 0.000 0.588 89 V N 1.539 121.331 119.914 -0.204 0.000 2.577 89 V HA 0.656 4.776 4.120 0.001 0.000 0.303 89 V C 0.018 176.102 176.094 -0.017 0.000 1.042 89 V CA -0.741 61.504 62.300 -0.092 0.000 0.872 89 V CB 1.593 33.331 31.823 -0.142 0.000 0.998 89 V HN 1.180 nan 8.190 nan 0.000 0.423 90 L N 6.294 127.558 121.223 0.069 0.000 2.289 90 L HA 0.764 5.104 4.340 0.001 0.000 0.285 90 L C -0.574 176.316 176.870 0.032 0.000 1.049 90 L CA 0.158 55.050 54.840 0.086 0.000 0.804 90 L CB 1.629 43.546 42.059 -0.237 0.000 1.195 90 L HN 0.453 nan 8.230 nan 0.000 0.428 91 V N 6.595 126.558 119.914 0.082 0.000 2.487 91 V HA 0.619 4.739 4.120 0.001 0.000 0.298 91 V C -0.555 175.649 176.094 0.183 0.000 1.028 91 V CA -0.389 61.954 62.300 0.072 0.000 0.860 91 V CB 1.204 33.047 31.823 0.032 0.000 0.991 91 V HN 0.719 nan 8.190 nan 0.000 0.427 92 F N 2.274 122.317 119.950 0.155 0.000 2.685 92 F HA 1.058 5.585 4.527 0.000 0.000 0.315 92 F C -0.061 175.808 175.800 0.114 0.000 1.126 92 F CA -1.079 57.006 58.000 0.142 0.000 0.950 92 F CB 1.678 40.784 39.000 0.177 0.000 1.360 92 F HN 0.802 nan 8.300 nan 0.000 0.469 93 G N -0.137 108.904 108.800 0.403 0.000 2.349 93 G HA2 0.527 4.488 3.960 0.001 0.000 0.294 93 G HA3 0.527 4.488 3.960 0.001 0.000 0.294 93 G C -3.672 170.848 174.900 -0.633 0.000 1.380 93 G CA -1.352 43.715 45.100 -0.055 0.000 0.811 93 G HN 0.481 nan 8.290 nan 0.000 0.519 94 P HA 0.214 nan 4.420 nan 0.000 0.267 94 P C -0.161 177.004 177.300 -0.225 0.000 1.209 94 P CA 0.051 62.743 63.100 -0.680 0.000 0.763 94 P CB 0.508 31.995 31.700 -0.354 0.000 0.816 95 K N 2.614 122.955 120.400 -0.099 0.000 2.511 95 K HA 0.133 4.453 4.320 0.001 0.000 0.280 95 K C 1.430 178.023 176.600 -0.011 0.000 1.008 95 K CA 1.295 57.571 56.287 -0.018 0.000 1.050 95 K CB -0.484 32.030 32.500 0.024 0.000 0.889 95 K HN 0.817 nan 8.250 nan 0.000 0.484 96 G N 3.000 111.799 108.800 -0.002 0.000 2.175 96 G HA2 -0.313 3.648 3.960 0.001 0.000 0.265 96 G HA3 -0.313 3.648 3.960 0.001 0.000 0.265 96 G C 0.261 175.163 174.900 0.004 0.000 0.979 96 G CA 0.659 45.762 45.100 0.006 0.000 0.663 96 G HN 0.767 nan 8.290 nan 0.000 0.533 97 E N -0.484 119.710 120.200 -0.010 0.000 2.812 97 E HA 0.366 4.716 4.350 0.001 0.000 0.211 97 E C -0.033 176.571 176.600 0.006 0.000 0.986 97 E CA 0.373 56.772 56.400 -0.002 0.000 1.119 97 E CB 1.001 30.695 29.700 -0.009 0.000 1.046 97 E HN 0.228 nan 8.360 nan 0.000 0.474 98 S N -0.033 115.676 115.700 0.016 0.000 2.779 98 S HA 0.485 4.955 4.470 0.001 0.000 0.293 98 S C 0.533 175.170 174.600 0.062 0.000 1.150 98 S CA -0.255 57.976 58.200 0.052 0.000 1.057 98 S CB 1.132 64.374 63.200 0.070 0.000 1.021 98 S HN 0.228 nan 8.310 nan 0.000 0.485 99 A N 4.501 127.365 122.820 0.073 0.000 1.930 99 A HA 0.062 4.383 4.320 0.001 0.000 0.217 99 A C 1.605 179.234 177.584 0.075 0.000 1.175 99 A CA 1.276 53.350 52.037 0.061 0.000 0.627 99 A CB -0.757 18.279 19.000 0.060 0.000 0.815 99 A HN 0.915 nan 8.150 nan 0.000 0.443 100 F N 0.804 120.731 119.950 -0.038 0.000 2.075 100 F HA -0.168 4.360 4.527 0.000 0.000 0.297 100 F C 2.250 178.019 175.800 -0.052 0.000 1.113 100 F CA 2.080 60.040 58.000 -0.067 0.000 1.218 100 F CB -0.496 38.452 39.000 -0.086 0.000 0.984 100 F HN 0.026 nan 8.300 nan 0.000 0.472 101 V N 0.711 120.597 119.914 -0.046 0.000 2.295 101 V HA -0.321 3.800 4.120 0.001 0.000 0.246 101 V C 2.778 178.792 176.094 -0.133 0.000 1.049 101 V CA 1.895 64.118 62.300 -0.130 0.000 1.024 101 V CB -1.654 30.185 31.823 0.026 0.000 0.648 101 V HN 0.514 nan 8.190 nan 0.000 0.447 102 A N -0.035 122.748 122.820 -0.061 0.000 1.883 102 A HA -0.285 4.035 4.320 0.001 0.000 0.217 102 A C 2.200 179.748 177.584 -0.060 0.000 1.186 102 A CA 2.224 54.237 52.037 -0.040 0.000 0.624 102 A CB -0.542 18.453 19.000 -0.009 0.000 0.822 102 A HN 0.569 nan 8.150 nan 0.000 0.444 103 E N -0.428 119.719 120.200 -0.089 0.000 2.150 103 E HA -0.086 4.264 4.350 0.001 0.000 0.193 103 E C 1.936 178.465 176.600 -0.118 0.000 0.985 103 E CA 1.737 58.092 56.400 -0.074 0.000 0.814 103 E CB -0.532 29.136 29.700 -0.054 0.000 0.752 103 E HN 0.520 nan 8.360 nan 0.000 0.466 104 T N 0.444 114.842 114.554 -0.259 0.000 2.746 104 T HA -0.138 4.212 4.350 0.001 0.000 0.267 104 T C 1.811 176.451 174.700 -0.099 0.000 1.039 104 T CA 1.678 63.623 62.100 -0.258 0.000 1.142 104 T CB -0.195 68.411 68.868 -0.437 0.000 0.866 104 T HN 0.212 nan 8.240 nan 0.000 0.444 105 M N 0.614 120.168 119.600 -0.077 0.000 2.132 105 M HA -0.060 4.421 4.480 0.001 0.000 0.263 105 M C 2.461 178.768 176.300 0.011 0.000 1.065 105 M CA 1.262 56.553 55.300 -0.016 0.000 1.122 105 M CB -0.276 32.321 32.600 -0.006 0.000 1.365 105 M HN 0.052 nan 8.290 nan 0.000 0.411 106 E N 0.535 120.740 120.200 0.007 0.000 2.072 106 E HA -0.100 4.251 4.350 0.001 0.000 0.191 106 E C 2.148 178.788 176.600 0.067 0.000 0.985 106 E CA 1.435 57.853 56.400 0.029 0.000 0.801 106 E CB -0.305 29.409 29.700 0.023 0.000 0.750 106 E HN 0.478 nan 8.360 nan 0.000 0.452 107 A N 1.434 124.304 122.820 0.083 0.000 1.902 107 A HA -0.115 4.205 4.320 0.001 0.000 0.217 107 A C 2.419 180.125 177.584 0.203 0.000 1.181 107 A CA 2.158 54.300 52.037 0.174 0.000 0.623 107 A CB -0.600 18.484 19.000 0.141 0.000 0.818 107 A HN 0.268 nan 8.150 nan 0.000 0.443 108 A N -0.127 122.763 122.820 0.116 0.000 1.933 108 A HA -0.159 4.162 4.320 0.001 0.000 0.218 108 A C 2.101 179.748 177.584 0.105 0.000 1.175 108 A CA 1.860 53.963 52.037 0.111 0.000 0.628 108 A CB -0.401 18.639 19.000 0.067 0.000 0.814 108 A HN 0.578 nan 8.150 nan 0.000 0.444 109 K N -0.524 119.922 120.400 0.076 0.000 2.025 109 K HA -0.140 4.180 4.320 0.001 0.000 0.207 109 K C 2.108 178.728 176.600 0.034 0.000 1.049 109 K CA 1.439 57.755 56.287 0.050 0.000 0.933 109 K CB -0.178 32.341 32.500 0.032 0.000 0.714 109 K HN 0.651 nan 8.250 nan 0.000 0.438 110 E N 0.528 120.746 120.200 0.030 0.000 2.118 110 E HA -0.202 4.149 4.350 0.001 0.000 0.195 110 E C 0.803 177.276 176.600 -0.212 0.000 0.992 110 E CA 1.321 57.670 56.400 -0.084 0.000 0.804 110 E CB 0.102 29.741 29.700 -0.101 0.000 0.741 110 E HN 0.433 nan 8.360 nan 0.000 0.458 111 H N -0.987 118.105 119.070 0.036 0.000 2.505 111 H HA 0.322 4.878 4.556 0.000 0.000 0.286 111 H C -0.346 175.004 175.328 0.037 0.000 1.072 111 H CA 0.408 56.478 56.048 0.037 0.000 1.141 111 H CB 0.798 30.590 29.762 0.050 0.000 1.550 111 H HN -0.049 nan 8.280 nan 0.000 0.547 112 S N 1.026 116.786 115.700 0.100 0.000 3.550 112 S HA -0.176 4.294 4.470 0.001 0.000 0.372 112 S C 0.140 174.797 174.600 0.095 0.000 0.966 112 S CA 0.106 58.352 58.200 0.077 0.000 1.229 112 S CB -1.629 61.602 63.200 0.052 0.000 0.917 112 S HN 0.381 nan 8.310 nan 0.000 0.496 113 L N 0.633 121.923 121.223 0.112 0.000 2.399 113 L HA 0.347 4.688 4.340 0.001 0.000 0.266 113 L C 1.019 177.942 176.870 0.087 0.000 1.114 113 L CA -0.500 54.406 54.840 0.110 0.000 0.804 113 L CB 0.619 42.754 42.059 0.126 0.000 1.146 113 L HN 0.112 nan 8.230 nan 0.000 0.451 114 T N 2.613 117.218 114.554 0.086 0.000 2.727 114 T HA 0.421 4.771 4.350 0.001 0.000 0.295 114 T C -0.124 174.611 174.700 0.057 0.000 0.915 114 T CA -0.345 61.800 62.100 0.075 0.000 1.066 114 T CB 0.373 69.289 68.868 0.080 0.000 0.891 114 T HN 0.435 nan 8.240 nan 0.000 0.516 115 V N 0.549 120.503 119.914 0.066 0.000 3.159 115 V HA 0.754 4.874 4.120 0.001 0.000 0.308 115 V C -1.472 174.698 176.094 0.126 0.000 1.190 115 V CA -1.250 61.091 62.300 0.068 0.000 1.037 115 V CB 2.708 34.564 31.823 0.055 0.000 1.060 115 V HN 0.487 nan 8.190 nan 0.000 0.437 116 D N 1.881 122.403 120.400 0.203 0.000 2.362 116 D HA 0.702 5.343 4.640 0.001 0.000 0.247 116 D C -0.780 175.652 176.300 0.220 0.000 1.050 116 D CA -0.033 54.104 54.000 0.229 0.000 0.839 116 D CB 2.307 43.307 40.800 0.333 0.000 1.283 116 D HN 0.633 nan 8.370 nan 0.000 0.477 117 L N 2.724 124.040 121.223 0.155 0.000 2.322 117 L HA 0.631 4.972 4.340 0.001 0.000 0.281 117 L C -0.164 176.782 176.870 0.127 0.000 1.014 117 L CA -0.753 54.170 54.840 0.138 0.000 0.815 117 L CB 0.999 43.115 42.059 0.096 0.000 1.247 117 L HN 0.220 nan 8.230 nan 0.000 0.421 118 L N 1.161 122.471 121.223 0.144 0.000 2.568 118 L HA 0.825 5.165 4.340 0.001 0.000 0.257 118 L C -1.409 175.531 176.870 0.117 0.000 1.024 118 L CA -0.842 54.065 54.840 0.112 0.000 0.854 118 L CB 2.421 44.544 42.059 0.106 0.000 1.460 118 L HN 0.689 nan 8.230 nan 0.000 0.409 119 E N -0.314 119.935 120.200 0.081 0.000 2.430 119 E HA 0.671 5.021 4.350 0.001 0.000 0.279 119 E C 0.107 176.736 176.600 0.049 0.000 1.003 119 E CA -0.622 55.826 56.400 0.080 0.000 0.801 119 E CB 1.780 31.525 29.700 0.075 0.000 1.313 119 E HN 1.164 nan 8.360 nan 0.000 0.459 120 G N 1.956 110.786 108.800 0.051 0.000 2.614 120 G HA2 -0.448 3.512 3.960 0.001 0.000 0.303 120 G HA3 -0.448 3.512 3.960 0.001 0.000 0.303 120 G C 0.602 175.490 174.900 -0.021 0.000 1.270 120 G CA 0.882 45.989 45.100 0.013 0.000 0.988 120 G HN 0.785 nan 8.290 nan 0.000 0.551 121 D N 0.853 121.235 120.400 -0.030 0.000 2.265 121 D HA -0.043 4.597 4.640 0.001 0.000 0.208 121 D C 2.429 178.702 176.300 -0.046 0.000 0.977 121 D CA 1.837 55.810 54.000 -0.045 0.000 0.871 121 D CB -0.292 40.482 40.800 -0.044 0.000 0.925 121 D HN 0.687 nan 8.370 nan 0.000 0.485 122 E N -0.430 119.750 120.200 -0.035 0.000 2.153 122 E HA -0.145 4.206 4.350 0.001 0.000 0.194 122 E C 2.289 178.851 176.600 -0.062 0.000 0.988 122 E CA 0.577 56.943 56.400 -0.056 0.000 0.811 122 E CB 0.047 29.725 29.700 -0.036 0.000 0.746 122 E HN 0.442 nan 8.360 nan 0.000 0.466 123 I N 1.486 122.064 120.570 0.014 0.000 2.163 123 I HA -0.273 3.898 4.170 0.001 0.000 0.240 123 I C 1.888 178.070 176.117 0.108 0.000 1.081 123 I CA 1.265 62.645 61.300 0.134 0.000 1.353 123 I CB -0.384 37.678 38.000 0.104 0.000 1.054 123 I HN 0.103 nan 8.210 nan 0.000 0.407 124 N N 0.681 119.388 118.700 0.011 0.000 2.166 124 N HA -0.184 4.557 4.740 0.001 0.000 0.186 124 N C 1.754 177.245 175.510 -0.032 0.000 1.019 124 N CA 0.969 54.017 53.050 -0.004 0.000 0.856 124 N CB -0.026 38.430 38.487 -0.051 0.000 0.993 124 N HN 0.357 nan 8.380 nan 0.000 0.426 125 K N 0.891 121.244 120.400 -0.078 0.000 2.031 125 K HA -0.067 4.254 4.320 0.001 0.000 0.205 125 K C 2.171 178.648 176.600 -0.204 0.000 1.049 125 K CA 0.638 56.854 56.287 -0.119 0.000 0.939 125 K CB -0.064 32.365 32.500 -0.119 0.000 0.717 125 K HN 0.104 nan 8.250 nan 0.000 0.438 126 R N -0.025 120.271 120.500 -0.339 0.000 2.081 126 R HA -0.104 4.237 4.340 0.001 0.000 0.235 126 R C 0.052 175.909 176.300 -0.739 0.000 1.131 126 R CA 1.035 56.721 56.100 -0.689 0.000 0.960 126 R CB 0.243 29.813 30.300 -1.215 0.000 0.856 126 R HN 0.164 nan 8.270 nan 0.000 0.436 127 W N 1.729 122.952 121.300 -0.129 0.000 2.406 127 W HA 0.359 5.019 4.660 0.000 0.000 0.308 127 W C -2.547 173.943 176.519 -0.048 0.000 0.965 127 W CA -2.836 54.445 57.345 -0.108 0.000 1.589 127 W CB 0.825 30.166 29.460 -0.198 0.000 1.417 127 W HN -0.047 nan 8.180 nan 0.000 0.415 128 P HA 0.082 nan 4.420 nan 0.000 0.264 128 P C 1.010 178.289 177.300 -0.036 0.000 1.183 128 P CA 1.834 64.933 63.100 -0.002 0.000 0.763 128 P CB 0.795 32.464 31.700 -0.052 0.000 0.807 129 G N 2.311 111.079 108.800 -0.054 0.000 2.253 129 G HA2 -0.169 3.792 3.960 0.001 0.000 0.209 129 G HA3 -0.169 3.792 3.960 0.001 0.000 0.209 129 G C 0.011 175.024 174.900 0.188 0.000 0.997 129 G CA -0.475 44.544 45.100 -0.135 0.000 0.640 129 G HN 0.466 nan 8.290 nan 0.000 0.496 130 I N 2.508 123.199 120.570 0.202 0.000 2.359 130 I HA 0.536 4.706 4.170 0.001 0.000 0.294 130 I C 0.175 176.305 176.117 0.023 0.000 0.987 130 I CA -0.127 61.274 61.300 0.169 0.000 1.225 130 I CB 1.996 40.103 38.000 0.180 0.000 1.366 130 I HN 0.222 nan 8.210 nan 0.000 0.466 131 T N 3.673 118.195 114.554 -0.052 0.000 3.009 131 T HA 0.574 4.924 4.350 0.001 0.000 0.346 131 T C -0.509 174.050 174.700 -0.234 0.000 1.092 131 T CA -0.701 61.312 62.100 -0.145 0.000 1.080 131 T CB 0.588 69.356 68.868 -0.167 0.000 1.037 131 T HN 0.344 nan 8.240 nan 0.000 0.487 132 V N 0.571 120.308 119.914 -0.295 0.000 2.769 132 V HA 0.853 4.974 4.120 0.001 0.000 0.312 132 V C -2.789 173.040 176.094 -0.442 0.000 1.058 132 V CA -3.002 59.013 62.300 -0.474 0.000 0.952 132 V CB 1.042 32.450 31.823 -0.693 0.000 1.019 132 V HN 0.494 nan 8.190 nan 0.000 0.445 133 P HA 0.217 nan 4.420 nan 0.000 0.271 133 P C 0.567 177.782 177.300 -0.141 0.000 1.233 133 P CA -0.135 62.781 63.100 -0.307 0.000 0.789 133 P CB 0.466 32.011 31.700 -0.259 0.000 0.951 134 E N 0.543 120.713 120.200 -0.050 0.000 2.338 134 E HA -0.172 4.178 4.350 0.001 0.000 0.197 134 E C 0.951 177.595 176.600 0.072 0.000 1.007 134 E CA 1.054 57.455 56.400 0.001 0.000 0.849 134 E CB -0.465 29.231 29.700 -0.007 0.000 0.774 134 E HN 0.592 nan 8.360 nan 0.000 0.506 135 N N -0.621 118.162 118.700 0.138 0.000 2.383 135 N HA -0.077 4.663 4.740 0.001 0.000 0.192 135 N C -0.243 175.427 175.510 0.267 0.000 1.141 135 N CA -0.042 53.114 53.050 0.176 0.000 0.851 135 N CB 0.103 38.687 38.487 0.161 0.000 0.976 135 N HN -0.070 nan 8.380 nan 0.000 0.465 136 Y N 1.601 121.908 120.300 0.011 0.000 2.320 136 Y HA 0.315 4.865 4.550 0.001 0.000 0.324 136 Y C 0.264 176.182 175.900 0.029 0.000 1.190 136 Y CA -1.505 56.608 58.100 0.023 0.000 1.215 136 Y CB 0.736 39.165 38.460 -0.051 0.000 1.221 136 Y HN 0.219 nan 8.280 nan 0.000 0.486 137 N N 0.959 119.752 118.700 0.154 0.000 2.469 137 N HA 0.856 5.596 4.740 0.001 0.000 0.286 137 N C -1.701 173.927 175.510 0.197 0.000 1.275 137 N CA -0.919 52.215 53.050 0.140 0.000 0.790 137 N CB 1.977 40.520 38.487 0.093 0.000 1.446 137 N HN 0.619 nan 8.380 nan 0.000 0.501 138 A N -0.457 122.483 122.820 0.200 0.000 2.606 138 A HA 0.709 5.030 4.320 0.001 0.000 0.293 138 A C -1.652 176.062 177.584 0.216 0.000 1.082 138 A CA -0.804 51.388 52.037 0.258 0.000 0.685 138 A CB 1.135 20.347 19.000 0.353 0.000 1.284 138 A HN 0.800 nan 8.150 nan 0.000 0.408 139 I N 0.805 121.498 120.570 0.204 0.000 2.447 139 I HA 0.694 4.865 4.170 0.001 0.000 0.287 139 I C -1.855 174.402 176.117 0.233 0.000 1.023 139 I CA -0.815 60.591 61.300 0.176 0.000 1.083 139 I CB 1.107 39.152 38.000 0.075 0.000 1.245 139 I HN 0.652 nan 8.210 nan 0.000 0.434 140 F N 7.504 127.535 119.950 0.134 0.000 2.436 140 F HA 0.484 5.011 4.527 0.000 0.000 0.340 140 F C -0.399 175.464 175.800 0.105 0.000 1.113 140 F CA -0.484 57.596 58.000 0.133 0.000 1.022 140 F CB 1.377 40.564 39.000 0.311 0.000 1.128 140 F HN 0.509 nan 8.300 nan 0.000 0.466 141 E N 8.486 128.232 120.200 -0.756 0.000 2.101 141 E HA 0.320 4.671 4.350 0.001 0.000 0.260 141 E C -2.037 173.996 176.600 -0.945 0.000 0.897 141 E CA -2.356 53.683 56.400 -0.603 0.000 0.744 141 E CB 1.238 30.743 29.700 -0.326 0.000 1.140 141 E HN 0.383 nan 8.360 nan 0.000 0.419 142 P HA -0.117 nan 4.420 nan 0.000 0.220 142 P C -0.019 177.243 177.300 -0.063 0.000 1.148 142 P CA 1.115 64.001 63.100 -0.357 0.000 0.803 142 P CB 0.205 31.931 31.700 0.045 0.000 0.782 143 N N -1.095 117.595 118.700 -0.018 0.000 2.270 143 N HA 0.087 4.827 4.740 0.001 0.000 0.198 143 N C 0.381 175.999 175.510 0.180 0.000 1.117 143 N CA -0.193 52.952 53.050 0.159 0.000 0.845 143 N CB 0.207 38.829 38.487 0.226 0.000 0.980 143 N HN 0.022 nan 8.380 nan 0.000 0.486 144 S N -0.738 114.918 115.700 -0.073 0.000 2.713 144 S HA 0.810 5.281 4.470 0.001 0.000 0.277 144 S C 0.722 175.393 174.600 0.118 0.000 1.168 144 S CA -0.336 57.749 58.200 -0.191 0.000 0.994 144 S CB 1.482 64.448 63.200 -0.390 0.000 1.054 144 S HN 0.393 nan 8.310 nan 0.000 0.555 145 G N -0.819 108.083 108.800 0.170 0.000 2.474 145 G HA2 0.447 4.407 3.960 0.001 0.000 0.234 145 G HA3 0.447 4.407 3.960 0.001 0.000 0.234 145 G C -1.964 172.965 174.900 0.049 0.000 1.204 145 G CA -0.398 44.746 45.100 0.074 0.000 0.939 145 G HN 0.674 nan 8.290 nan 0.000 0.491 146 V N 0.924 120.747 119.914 -0.150 0.000 2.540 146 V HA 0.628 4.748 4.120 0.001 0.000 0.302 146 V C -0.310 175.544 176.094 -0.399 0.000 1.035 146 V CA -0.488 61.714 62.300 -0.163 0.000 0.873 146 V CB 1.383 33.166 31.823 -0.067 0.000 0.992 146 V HN 0.591 nan 8.190 nan 0.000 0.428 147 L N 4.094 125.089 121.223 -0.381 0.000 2.322 147 L HA 0.572 4.912 4.340 0.001 0.000 0.279 147 L C -0.921 175.493 176.870 -0.759 0.000 1.036 147 L CA -0.385 54.156 54.840 -0.499 0.000 0.807 147 L CB 1.554 43.330 42.059 -0.473 0.000 1.226 147 L HN 0.496 nan 8.230 nan 0.000 0.433 148 F N 0.990 120.743 119.950 -0.327 0.000 2.384 148 F HA 0.116 4.644 4.527 0.001 0.000 0.359 148 F C 1.602 177.168 175.800 -0.390 0.000 1.143 148 F CA -0.424 57.369 58.000 -0.344 0.000 1.216 148 F CB 0.654 39.477 39.000 -0.296 0.000 1.512 148 F HN 0.596 nan 8.300 nan 0.000 0.573 149 S N 0.472 115.873 115.700 -0.499 0.000 2.374 149 S HA -0.275 4.196 4.470 0.001 0.000 0.227 149 S C 1.661 176.038 174.600 -0.372 0.000 1.037 149 S CA 1.718 59.439 58.200 -0.798 0.000 1.024 149 S CB -0.346 61.952 63.200 -1.502 0.000 0.861 149 S HN 0.667 nan 8.310 nan 0.000 0.456 150 E N 1.550 121.611 120.200 -0.231 0.000 2.106 150 E HA -0.076 4.274 4.350 0.001 0.000 0.192 150 E C 1.990 178.484 176.600 -0.176 0.000 0.984 150 E CA 1.028 57.345 56.400 -0.138 0.000 0.806 150 E CB -0.250 29.408 29.700 -0.070 0.000 0.750 150 E HN 0.484 nan 8.360 nan 0.000 0.458 151 N N 0.453 119.044 118.700 -0.181 0.000 2.166 151 N HA -0.126 4.615 4.740 0.001 0.000 0.186 151 N C 1.731 177.095 175.510 -0.244 0.000 1.019 151 N CA 0.883 53.778 53.050 -0.259 0.000 0.856 151 N CB -0.551 37.843 38.487 -0.156 0.000 0.993 151 N HN 0.195 nan 8.380 nan 0.000 0.426 152 C N 0.605 119.810 119.300 -0.159 0.000 2.432 152 C HA 0.014 4.474 4.460 0.001 0.000 0.277 152 C C 2.697 177.624 174.990 -0.106 0.000 1.249 152 C CA 0.167 59.103 59.018 -0.137 0.000 1.725 152 C CB -1.030 26.723 27.740 0.022 0.000 2.028 152 C HN 0.409 nan 8.230 nan 0.000 0.477 153 I N 0.201 120.763 120.570 -0.013 0.000 2.315 153 I HA -0.174 3.996 4.170 0.001 0.000 0.248 153 I C 2.847 178.940 176.117 -0.040 0.000 1.117 153 I CA 1.294 62.601 61.300 0.012 0.000 1.404 153 I CB -0.542 37.377 38.000 -0.134 0.000 1.071 153 I HN 0.323 nan 8.210 nan 0.000 0.419 154 R N 1.127 121.539 120.500 -0.145 0.000 2.081 154 R HA -0.168 4.173 4.340 0.001 0.000 0.235 154 R C 2.392 178.622 176.300 -0.117 0.000 1.131 154 R CA 1.574 57.569 56.100 -0.175 0.000 0.960 154 R CB -0.219 29.860 30.300 -0.368 0.000 0.856 154 R HN 0.343 nan 8.270 nan 0.000 0.436 155 A N 0.138 122.858 122.820 -0.167 0.000 1.858 155 A HA -0.188 4.132 4.320 0.001 0.000 0.216 155 A C 1.930 179.541 177.584 0.045 0.000 1.190 155 A CA 1.235 53.262 52.037 -0.016 0.000 0.617 155 A CB -0.892 18.050 19.000 -0.097 0.000 0.827 155 A HN 0.431 nan 8.150 nan 0.000 0.443 156 Y N -0.099 120.166 120.300 -0.059 0.000 2.207 156 Y HA -0.195 4.355 4.550 0.001 0.000 0.287 156 Y C 2.567 178.493 175.900 0.043 0.000 1.156 156 Y CA 1.441 59.491 58.100 -0.083 0.000 1.182 156 Y CB -0.615 37.788 38.460 -0.096 0.000 0.979 156 Y HN 0.406 nan 8.280 nan 0.000 0.521 157 R N 0.555 121.165 120.500 0.184 0.000 2.066 157 R HA -0.166 4.174 4.340 0.001 0.000 0.232 157 R C 1.996 178.374 176.300 0.129 0.000 1.131 157 R CA 1.869 58.042 56.100 0.121 0.000 0.955 157 R CB -0.203 30.135 30.300 0.063 0.000 0.851 157 R HN 0.366 nan 8.270 nan 0.000 0.432 158 E N 0.373 120.655 120.200 0.136 0.000 2.110 158 E HA -0.193 4.157 4.350 0.001 0.000 0.193 158 E C 2.061 178.761 176.600 0.167 0.000 0.988 158 E CA 1.429 57.919 56.400 0.150 0.000 0.804 158 E CB -0.058 29.757 29.700 0.191 0.000 0.745 158 E HN 0.369 nan 8.360 nan 0.000 0.458 159 L N 0.282 121.634 121.223 0.214 0.000 2.109 159 L HA -0.106 4.234 4.340 0.001 0.000 0.207 159 L C 2.519 179.535 176.870 0.244 0.000 1.086 159 L CA 0.834 55.832 54.840 0.263 0.000 0.760 159 L CB -0.353 41.942 42.059 0.393 0.000 0.910 159 L HN 0.137 nan 8.230 nan 0.000 0.437 160 A N -0.011 122.960 122.820 0.251 0.000 1.873 160 A HA -0.191 4.129 4.320 0.001 0.000 0.215 160 A C 2.178 179.816 177.584 0.090 0.000 1.186 160 A CA 1.452 53.580 52.037 0.152 0.000 0.616 160 A CB -0.396 18.684 19.000 0.134 0.000 0.823 160 A HN 0.413 nan 8.150 nan 0.000 0.442 161 E N -0.175 120.078 120.200 0.090 0.000 2.110 161 E HA -0.116 4.234 4.350 0.001 0.000 0.193 161 E C 2.246 178.887 176.600 0.067 0.000 0.988 161 E CA 0.853 57.293 56.400 0.066 0.000 0.804 161 E CB -0.298 29.440 29.700 0.062 0.000 0.745 161 E HN 0.609 nan 8.360 nan 0.000 0.458 162 A N 1.468 124.337 122.820 0.083 0.000 2.024 162 A HA -0.169 4.151 4.320 0.001 0.000 0.220 162 A C 1.909 179.527 177.584 0.058 0.000 1.164 162 A CA 1.118 53.198 52.037 0.072 0.000 0.643 162 A CB -0.298 18.755 19.000 0.088 0.000 0.806 162 A HN 0.083 nan 8.150 nan 0.000 0.451 163 R N -1.652 118.881 120.500 0.055 0.000 2.334 163 R HA 0.247 4.587 4.340 0.001 0.000 0.220 163 R C 1.186 177.504 176.300 0.029 0.000 0.917 163 R CA 0.544 56.663 56.100 0.032 0.000 1.073 163 R CB 0.087 30.394 30.300 0.011 0.000 1.056 163 R HN 0.656 nan 8.270 nan 0.000 0.506 164 G N 0.290 109.115 108.800 0.041 0.000 2.231 164 G HA2 -0.255 3.706 3.960 0.001 0.000 0.206 164 G HA3 -0.255 3.706 3.960 0.001 0.000 0.206 164 G C 0.282 175.220 174.900 0.064 0.000 0.996 164 G CA -0.212 44.917 45.100 0.049 0.000 0.645 164 G HN 0.456 nan 8.290 nan 0.000 0.498 165 A N 0.857 123.705 122.820 0.047 0.000 2.498 165 A HA 0.543 4.863 4.320 0.001 0.000 0.239 165 A C 0.459 178.060 177.584 0.027 0.000 1.068 165 A CA 0.548 52.604 52.037 0.032 0.000 0.766 165 A CB 0.354 19.357 19.000 0.006 0.000 1.003 165 A HN 0.205 nan 8.150 nan 0.000 0.497 166 K N 1.547 121.947 120.400 -0.001 0.000 2.182 166 K HA 0.541 4.861 4.320 0.001 0.000 0.262 166 K C -1.169 175.354 176.600 -0.129 0.000 0.957 166 K CA -0.519 55.751 56.287 -0.028 0.000 0.842 166 K CB 1.879 34.399 32.500 0.033 0.000 1.099 166 K HN 0.352 nan 8.250 nan 0.000 0.438 167 V N 3.903 123.760 119.914 -0.095 0.000 2.407 167 V HA 0.261 4.381 4.120 0.001 0.000 0.291 167 V C -0.726 175.291 176.094 -0.128 0.000 1.018 167 V CA -1.010 61.218 62.300 -0.119 0.000 0.842 167 V CB 1.551 33.334 31.823 -0.066 0.000 0.996 167 V HN 0.499 nan 8.190 nan 0.000 0.426 168 L N 6.646 127.755 121.223 -0.189 0.000 2.262 168 L HA 0.658 4.999 4.340 0.001 0.000 0.288 168 L C 0.605 177.377 176.870 -0.165 0.000 1.035 168 L CA 0.415 55.150 54.840 -0.174 0.000 0.820 168 L CB 1.337 43.234 42.059 -0.270 0.000 1.204 168 L HN 0.872 nan 8.230 nan 0.000 0.424 169 T N 0.216 114.686 114.554 -0.140 0.000 2.912 169 T HA 0.342 4.693 4.350 0.001 0.000 0.280 169 T C 0.417 174.997 174.700 -0.200 0.000 0.989 169 T CA -0.286 61.670 62.100 -0.240 0.000 0.995 169 T CB 0.528 69.206 68.868 -0.316 0.000 1.077 169 T HN 0.648 nan 8.240 nan 0.000 0.531 170 H N -1.364 117.617 119.070 -0.147 0.000 2.690 170 H HA -0.126 4.430 4.556 0.001 0.000 0.309 170 H C -0.429 174.768 175.328 -0.218 0.000 1.138 170 H CA 1.205 57.132 56.048 -0.203 0.000 1.142 170 H CB -2.460 27.240 29.762 -0.103 0.000 1.410 170 H HN 0.734 nan 8.280 nan 0.000 0.409 171 T N 0.828 115.269 114.554 -0.189 0.000 2.864 171 T HA 0.336 4.686 4.350 0.001 0.000 0.299 171 T C 0.537 175.097 174.700 -0.234 0.000 1.011 171 T CA -0.747 61.255 62.100 -0.164 0.000 0.975 171 T CB 1.899 70.699 68.868 -0.114 0.000 0.962 171 T HN 0.271 nan 8.240 nan 0.000 0.448 172 R N 3.128 123.484 120.500 -0.241 0.000 2.234 172 R HA 0.500 4.840 4.340 0.001 0.000 0.324 172 R C -0.509 175.672 176.300 -0.199 0.000 1.054 172 R CA -0.391 55.548 56.100 -0.268 0.000 0.912 172 R CB 0.418 30.551 30.300 -0.278 0.000 1.030 172 R HN 0.399 nan 8.270 nan 0.000 0.455 173 V N 5.306 125.097 119.914 -0.205 0.000 2.555 173 V HA 0.037 4.158 4.120 0.001 0.000 0.286 173 V C 0.689 176.626 176.094 -0.262 0.000 1.044 173 V CA 0.377 62.531 62.300 -0.243 0.000 1.026 173 V CB 1.415 33.072 31.823 -0.276 0.000 0.981 173 V HN 0.945 nan 8.190 nan 0.000 0.480 174 E N 2.067 122.104 120.200 -0.273 0.000 2.413 174 E HA 0.178 4.529 4.350 0.001 0.000 0.203 174 E C -0.199 176.254 176.600 -0.245 0.000 0.957 174 E CA 0.071 56.352 56.400 -0.198 0.000 0.950 174 E CB 0.747 30.375 29.700 -0.121 0.000 0.957 174 E HN 0.726 nan 8.360 nan 0.000 0.497 175 D N -1.187 118.960 120.400 -0.421 0.000 2.622 175 D HA 0.319 4.959 4.640 0.001 0.000 0.255 175 D C -1.720 174.231 176.300 -0.582 0.000 1.246 175 D CA -0.582 53.205 54.000 -0.355 0.000 0.795 175 D CB 1.296 42.025 40.800 -0.118 0.000 1.369 175 D HN -0.204 nan 8.370 nan 0.000 0.425 176 F N 0.395 120.346 119.950 0.003 0.000 2.577 176 F HA 0.440 4.967 4.527 0.001 0.000 0.318 176 F C -0.147 175.635 175.800 -0.030 0.000 1.065 176 F CA -0.839 57.154 58.000 -0.013 0.000 0.929 176 F CB 1.936 40.925 39.000 -0.018 0.000 1.237 176 F HN -0.042 nan 8.300 nan 0.000 0.468 177 D N 2.361 122.850 120.400 0.148 0.000 2.421 177 D HA 0.371 5.011 4.640 0.001 0.000 0.254 177 D C -1.320 174.978 176.300 -0.003 0.000 1.238 177 D CA -0.197 53.833 54.000 0.050 0.000 0.919 177 D CB 0.859 41.678 40.800 0.031 0.000 1.152 177 D HN 0.213 nan 8.370 nan 0.000 0.552 178 I N 2.225 122.731 120.570 -0.106 0.000 2.377 178 I HA 0.408 4.578 4.170 0.001 0.000 0.293 178 I C 0.455 176.462 176.117 -0.184 0.000 0.987 178 I CA -0.608 60.548 61.300 -0.240 0.000 1.185 178 I CB 1.098 38.708 38.000 -0.650 0.000 1.341 178 I HN 0.178 nan 8.210 nan 0.000 0.455 179 S N 7.280 122.923 115.700 -0.095 0.000 2.638 179 S HA 0.519 4.989 4.470 0.001 0.000 0.302 179 S C -1.699 172.909 174.600 0.013 0.000 1.096 179 S CA -1.045 57.143 58.200 -0.020 0.000 0.953 179 S CB 2.091 65.293 63.200 0.002 0.000 1.107 179 S HN 0.467 nan 8.310 nan 0.000 0.503 180 P HA -0.109 nan 4.420 nan 0.000 0.221 180 P C 0.282 177.607 177.300 0.041 0.000 1.145 180 P CA 1.335 64.468 63.100 0.056 0.000 0.795 180 P CB -0.015 31.712 31.700 0.045 0.000 0.775 181 D N -1.394 119.025 120.400 0.032 0.000 2.503 181 D HA 0.076 4.716 4.640 0.001 0.000 0.218 181 D C 0.114 176.442 176.300 0.048 0.000 1.183 181 D CA -0.164 53.857 54.000 0.035 0.000 0.827 181 D CB 0.399 41.214 40.800 0.026 0.000 1.034 181 D HN 0.186 nan 8.370 nan 0.000 0.510 182 S N -0.730 114.996 115.700 0.043 0.000 2.615 182 S HA 0.570 5.040 4.470 0.001 0.000 0.268 182 S C -0.998 173.624 174.600 0.037 0.000 1.146 182 S CA -0.460 57.781 58.200 0.068 0.000 0.818 182 S CB 1.664 64.919 63.200 0.092 0.000 1.111 182 S HN 0.456 nan 8.310 nan 0.000 0.465 183 V N -1.326 118.622 119.914 0.056 0.000 2.962 183 V HA 0.955 5.075 4.120 0.001 0.000 0.313 183 V C -0.881 175.261 176.094 0.080 0.000 1.099 183 V CA -0.733 61.591 62.300 0.040 0.000 0.971 183 V CB 1.578 33.419 31.823 0.030 0.000 1.028 183 V HN 1.322 nan 8.190 nan 0.000 0.430 184 K N 2.750 123.203 120.400 0.090 0.000 2.527 184 K HA 0.790 5.111 4.320 0.001 0.000 0.260 184 K C -1.541 175.121 176.600 0.104 0.000 0.937 184 K CA -0.811 55.535 56.287 0.097 0.000 0.826 184 K CB 2.601 35.139 32.500 0.063 0.000 1.359 184 K HN 1.069 nan 8.250 nan 0.000 0.434 185 I N -0.979 119.639 120.570 0.080 0.000 2.934 185 I HA 0.576 4.746 4.170 0.001 0.000 0.306 185 I C -0.952 175.156 176.117 -0.015 0.000 1.110 185 I CA -0.799 60.496 61.300 -0.007 0.000 1.019 185 I CB 2.304 40.304 38.000 0.000 0.000 1.227 185 I HN 0.396 nan 8.210 nan 0.000 0.434 186 E N 3.057 123.203 120.200 -0.090 0.000 2.171 186 E HA 0.554 4.904 4.350 0.001 0.000 0.271 186 E C -0.837 175.732 176.600 -0.052 0.000 0.916 186 E CA -0.288 56.070 56.400 -0.070 0.000 0.774 186 E CB 2.325 31.973 29.700 -0.087 0.000 1.128 186 E HN 0.848 nan 8.360 nan 0.000 0.403 187 T N -2.236 112.306 114.554 -0.019 0.000 2.894 187 T HA 0.539 4.889 4.350 0.001 0.000 0.309 187 T C 0.918 175.613 174.700 -0.008 0.000 1.208 187 T CA -0.230 61.877 62.100 0.011 0.000 1.016 187 T CB 1.633 70.583 68.868 0.137 0.000 1.192 187 T HN 0.238 nan 8.240 nan 0.000 0.491 188 A N 1.886 124.700 122.820 -0.009 0.000 1.927 188 A HA -0.148 4.172 4.320 0.001 0.000 0.220 188 A C 1.802 179.381 177.584 -0.008 0.000 1.185 188 A CA 2.054 54.082 52.037 -0.014 0.000 0.639 188 A CB -1.238 17.753 19.000 -0.014 0.000 0.820 188 A HN 0.931 nan 8.150 nan 0.000 0.451 189 N N -0.837 117.876 118.700 0.023 0.000 2.322 189 N HA 0.365 5.105 4.740 0.001 0.000 0.194 189 N C 0.343 175.840 175.510 -0.022 0.000 1.126 189 N CA 0.262 53.327 53.050 0.026 0.000 0.845 189 N CB 0.330 38.861 38.487 0.073 0.000 0.976 189 N HN 0.611 nan 8.380 nan 0.000 0.475 190 G N -0.388 108.348 108.800 -0.107 0.000 2.337 190 G HA2 -0.035 3.925 3.960 0.001 0.000 0.310 190 G HA3 -0.035 3.925 3.960 0.001 0.000 0.310 190 G C -1.285 173.281 174.900 -0.557 0.000 1.534 190 G CA -0.852 44.064 45.100 -0.307 0.000 0.982 190 G HN -0.030 nan 8.290 nan 0.000 0.672 191 S N -0.297 115.103 115.700 -0.499 0.000 2.586 191 S HA 0.778 5.249 4.470 0.001 0.000 0.274 191 S C -0.988 173.252 174.600 -0.601 0.000 1.281 191 S CA -0.153 57.806 58.200 -0.402 0.000 1.035 191 S CB 0.694 63.790 63.200 -0.174 0.000 0.962 191 S HN 0.448 nan 8.310 nan 0.000 0.512 192 Y N 0.501 120.825 120.300 0.040 0.000 2.462 192 Y HA 0.540 5.090 4.550 0.000 0.000 0.346 192 Y C 0.708 176.661 175.900 0.089 0.000 0.976 192 Y CA -0.901 57.253 58.100 0.091 0.000 1.044 192 Y CB 1.857 40.357 38.460 0.067 0.000 1.230 192 Y HN 0.668 nan 8.280 nan 0.000 0.455 193 T N -0.487 114.231 114.554 0.274 0.000 2.916 193 T HA 1.007 5.357 4.350 0.001 0.000 0.292 193 T C -0.601 174.154 174.700 0.091 0.000 1.064 193 T CA -0.575 61.648 62.100 0.204 0.000 1.011 193 T CB 2.136 71.154 68.868 0.250 0.000 1.152 193 T HN 1.091 nan 8.240 nan 0.000 0.510 194 A N 0.713 123.549 122.820 0.026 0.000 2.511 194 A HA 0.647 4.967 4.320 0.001 0.000 0.293 194 A C -0.246 177.371 177.584 0.054 0.000 1.098 194 A CA -0.609 51.321 52.037 -0.178 0.000 0.643 194 A CB 0.441 19.400 19.000 -0.068 0.000 1.302 194 A HN 0.685 nan 8.150 nan 0.000 0.446 195 D N 0.249 120.679 120.400 0.051 0.000 2.240 195 D HA 0.130 4.770 4.640 0.001 0.000 0.206 195 D C 0.018 176.349 176.300 0.051 0.000 0.963 195 D CA 1.274 55.333 54.000 0.098 0.000 0.863 195 D CB 0.277 41.140 40.800 0.105 0.000 0.973 195 D HN 0.332 nan 8.370 nan 0.000 0.501 196 K N 0.261 120.677 120.400 0.027 0.000 2.435 196 K HA 0.510 4.831 4.320 0.001 0.000 0.251 196 K C -1.092 175.511 176.600 0.004 0.000 0.954 196 K CA -0.937 55.359 56.287 0.015 0.000 0.820 196 K CB 2.959 35.465 32.500 0.011 0.000 1.292 196 K HN -0.084 nan 8.250 nan 0.000 0.436 197 L N 2.141 123.364 121.223 -0.000 0.000 2.385 197 L HA 0.561 4.901 4.340 0.001 0.000 0.273 197 L C -1.325 175.538 176.870 -0.012 0.000 0.990 197 L CA -0.441 54.397 54.840 -0.003 0.000 0.821 197 L CB 1.350 43.407 42.059 -0.004 0.000 1.279 197 L HN 0.587 nan 8.230 nan 0.000 0.412 198 I N 5.546 126.108 120.570 -0.013 0.000 2.378 198 I HA 0.446 4.616 4.170 0.001 0.000 0.291 198 I C -0.848 175.268 176.117 -0.001 0.000 0.992 198 I CA -0.868 60.424 61.300 -0.013 0.000 1.154 198 I CB 1.917 39.902 38.000 -0.025 0.000 1.315 198 I HN 0.278 nan 8.210 nan 0.000 0.448 199 V N 5.333 125.245 119.914 -0.003 0.000 2.357 199 V HA 0.376 4.497 4.120 0.001 0.000 0.284 199 V C -0.005 176.121 176.094 0.054 0.000 1.018 199 V CA -0.348 61.962 62.300 0.016 0.000 0.841 199 V CB 1.341 33.130 31.823 -0.057 0.000 0.991 199 V HN 0.867 nan 8.190 nan 0.000 0.437 200 S N 3.794 119.544 115.700 0.082 0.000 2.486 200 S HA 0.423 4.893 4.470 0.001 0.000 0.144 200 S C -0.125 174.565 174.600 0.149 0.000 1.542 200 S CA -0.593 57.673 58.200 0.111 0.000 1.262 200 S CB 0.326 63.561 63.200 0.060 0.000 1.462 200 S HN 0.572 nan 8.310 nan 0.000 0.381 201 M N 2.153 121.871 119.600 0.196 0.000 2.493 201 M HA 0.308 4.788 4.480 0.001 0.000 0.244 201 M C 1.542 178.077 176.300 0.391 0.000 1.182 201 M CA 0.370 55.827 55.300 0.261 0.000 0.981 201 M CB -0.301 32.461 32.600 0.271 0.000 1.551 201 M HN 0.907 nan 8.290 nan 0.000 0.476 202 G N 1.618 110.616 108.800 0.330 0.000 2.651 202 G HA2 -0.421 3.539 3.960 0.001 0.000 0.315 202 G HA3 -0.421 3.539 3.960 0.001 0.000 0.315 202 G C 0.909 175.997 174.900 0.313 0.000 1.258 202 G CA 0.543 45.852 45.100 0.349 0.000 1.002 202 G HN 0.513 nan 8.290 nan 0.000 0.551 203 A N -1.318 121.660 122.820 0.263 0.000 2.076 203 A HA 0.007 4.327 4.320 0.001 0.000 0.220 203 A C 2.072 179.626 177.584 -0.050 0.000 1.160 203 A CA 2.117 54.149 52.037 -0.009 0.000 0.653 203 A CB -0.505 18.313 19.000 -0.303 0.000 0.801 203 A HN 0.705 nan 8.150 nan 0.000 0.455 204 W N 0.007 121.382 121.300 0.126 0.000 2.937 204 W HA -0.005 4.656 4.660 0.001 0.000 0.245 204 W C 1.431 178.012 176.519 0.102 0.000 1.306 204 W CA 0.480 57.891 57.345 0.109 0.000 1.470 204 W CB -0.625 28.905 29.460 0.116 0.000 1.132 204 W HN 0.587 nan 8.180 nan 0.000 0.675 205 N N 0.555 119.421 118.700 0.277 0.000 2.223 205 N HA -0.175 4.566 4.740 0.001 0.000 0.185 205 N C 1.998 177.585 175.510 0.128 0.000 1.016 205 N CA 1.868 55.031 53.050 0.188 0.000 0.863 205 N CB -0.190 38.385 38.487 0.147 0.000 0.983 205 N HN -0.071 nan 8.380 nan 0.000 0.429 206 S N 0.386 116.139 115.700 0.089 0.000 2.474 206 S HA -0.041 4.429 4.470 0.001 0.000 0.235 206 S C 1.422 176.051 174.600 0.049 0.000 0.997 206 S CA 0.815 59.039 58.200 0.040 0.000 0.949 206 S CB 0.044 63.235 63.200 -0.014 0.000 0.766 206 S HN 0.290 nan 8.310 nan 0.000 0.517 207 K N -0.566 119.891 120.400 0.094 0.000 2.399 207 K HA 0.336 4.656 4.320 0.001 0.000 0.196 207 K C 0.624 177.312 176.600 0.147 0.000 1.117 207 K CA -0.063 56.289 56.287 0.109 0.000 0.965 207 K CB 0.148 32.726 32.500 0.130 0.000 0.983 207 K HN 0.193 nan 8.250 nan 0.000 0.531 208 L N 0.929 122.268 121.223 0.194 0.000 2.664 208 L HA 0.199 4.539 4.340 0.001 0.000 0.233 208 L C 1.529 178.536 176.870 0.228 0.000 1.113 208 L CA 0.790 55.767 54.840 0.229 0.000 0.896 208 L CB -0.239 41.994 42.059 0.289 0.000 1.163 208 L HN 0.089 nan 8.230 nan 0.000 0.497 209 L N -0.342 120.970 121.223 0.149 0.000 2.275 209 L HA -0.134 4.207 4.340 0.001 0.000 0.215 209 L C 2.408 179.334 176.870 0.093 0.000 1.119 209 L CA 1.109 56.002 54.840 0.090 0.000 0.790 209 L CB -0.400 41.685 42.059 0.044 0.000 0.919 209 L HN 0.398 nan 8.230 nan 0.000 0.443 210 S N -0.919 114.845 115.700 0.106 0.000 2.442 210 S HA -0.127 4.343 4.470 0.001 0.000 0.236 210 S C 1.769 176.446 174.600 0.129 0.000 1.007 210 S CA 0.584 58.842 58.200 0.097 0.000 0.965 210 S CB -0.197 63.053 63.200 0.083 0.000 0.773 210 S HN 0.295 nan 8.310 nan 0.000 0.504 211 K N 0.951 121.461 120.400 0.183 0.000 2.504 211 K HA 0.255 4.575 4.320 0.001 0.000 0.195 211 K C 0.924 177.666 176.600 0.237 0.000 1.036 211 K CA 0.390 56.825 56.287 0.246 0.000 0.984 211 K CB -0.292 32.444 32.500 0.394 0.000 0.788 211 K HN 0.481 nan 8.250 nan 0.000 0.488 212 L N 0.467 121.781 121.223 0.152 0.000 3.066 212 L HA 0.181 4.521 4.340 0.001 0.000 0.265 212 L C 0.289 177.320 176.870 0.267 0.000 1.232 212 L CA -0.169 54.754 54.840 0.138 0.000 1.031 212 L CB -0.314 41.769 42.059 0.038 0.000 1.379 212 L HN 0.288 nan 8.230 nan 0.000 0.563 213 N N 0.958 119.764 118.700 0.177 0.000 2.741 213 N HA -0.189 4.551 4.740 0.001 0.000 0.250 213 N C -0.516 175.062 175.510 0.113 0.000 1.115 213 N CA 0.080 53.221 53.050 0.152 0.000 0.724 213 N CB -0.471 38.124 38.487 0.180 0.000 1.090 213 N HN 0.305 nan 8.380 nan 0.000 0.558 214 L N 0.573 121.839 121.223 0.071 0.000 2.317 214 L HA 0.390 4.731 4.340 0.001 0.000 0.281 214 L C -0.175 176.700 176.870 0.008 0.000 1.024 214 L CA -0.627 54.208 54.840 -0.008 0.000 0.810 214 L CB 1.617 43.630 42.059 -0.077 0.000 1.240 214 L HN 0.026 nan 8.230 nan 0.000 0.427 215 D N 4.307 124.704 120.400 -0.005 0.000 2.404 215 D HA 0.452 5.092 4.640 0.001 0.000 0.267 215 D C -0.936 175.361 176.300 -0.006 0.000 1.194 215 D CA -0.116 53.887 54.000 0.004 0.000 0.910 215 D CB 0.546 41.352 40.800 0.009 0.000 1.090 215 D HN 0.245 nan 8.370 nan 0.000 0.511 216 I N 3.115 123.682 120.570 -0.005 0.000 2.466 216 I HA 0.334 4.504 4.170 0.001 0.000 0.289 216 I C -2.168 173.950 176.117 0.002 0.000 1.026 216 I CA -2.327 58.969 61.300 -0.007 0.000 1.078 216 I CB 2.296 40.286 38.000 -0.017 0.000 1.249 216 I HN 0.045 nan 8.210 nan 0.000 0.429 217 P HA 0.239 nan 4.420 nan 0.000 0.265 217 P C -1.137 176.171 177.300 0.014 0.000 1.222 217 P CA 0.296 63.400 63.100 0.007 0.000 0.767 217 P CB 0.275 31.980 31.700 0.009 0.000 0.801 218 L N 3.308 124.537 121.223 0.011 0.000 2.482 218 L HA 0.376 4.717 4.340 0.001 0.000 0.269 218 L C -0.326 176.544 176.870 0.001 0.000 0.967 218 L CA -0.747 54.106 54.840 0.022 0.000 0.851 218 L CB 2.307 44.381 42.059 0.024 0.000 1.242 218 L HN 0.194 nan 8.230 nan 0.000 0.404 219 Q N 5.359 125.170 119.800 0.018 0.000 2.333 219 Q HA 0.530 4.870 4.340 0.001 0.000 0.265 219 Q C -2.689 173.251 176.000 -0.099 0.000 0.989 219 Q CA -1.752 53.999 55.803 -0.085 0.000 0.842 219 Q CB 2.317 30.983 28.738 -0.120 0.000 1.262 219 Q HN 0.159 nan 8.270 nan 0.000 0.451 220 P HA 0.223 nan 4.420 nan 0.000 0.285 220 P C -1.455 175.643 177.300 -0.337 0.000 1.259 220 P CA -0.062 62.947 63.100 -0.151 0.000 0.794 220 P CB 0.518 32.102 31.700 -0.195 0.000 0.940 221 Y N 0.696 120.921 120.300 -0.124 0.000 2.446 221 Y HA 0.454 5.004 4.550 0.000 0.000 0.345 221 Y C 0.914 176.648 175.900 -0.276 0.000 0.984 221 Y CA -0.891 57.073 58.100 -0.227 0.000 1.058 221 Y CB 2.094 40.391 38.460 -0.272 0.000 1.220 221 Y HN 0.169 nan 8.280 nan 0.000 0.455 222 R N 3.114 123.511 120.500 -0.173 0.000 2.216 222 R HA 0.289 4.629 4.340 0.001 0.000 0.332 222 R C -1.235 174.895 176.300 -0.283 0.000 1.056 222 R CA -0.328 55.654 56.100 -0.197 0.000 0.901 222 R CB 0.432 30.611 30.300 -0.201 0.000 1.039 222 R HN 0.619 nan 8.270 nan 0.000 0.456 223 Q N 4.364 123.998 119.800 -0.276 0.000 2.310 223 Q HA 0.248 4.589 4.340 0.001 0.000 0.270 223 Q C -0.527 175.418 176.000 -0.092 0.000 1.025 223 Q CA -0.716 54.891 55.803 -0.327 0.000 0.772 223 Q CB 2.123 30.409 28.738 -0.753 0.000 1.253 223 Q HN 0.596 nan 8.270 nan 0.000 0.450 224 V N -0.225 119.699 119.914 0.016 0.000 2.975 224 V HA 0.923 5.043 4.120 0.001 0.000 0.318 224 V C 0.054 176.290 176.094 0.236 0.000 1.077 224 V CA -0.770 61.642 62.300 0.187 0.000 1.000 224 V CB 1.813 33.793 31.823 0.262 0.000 1.066 224 V HN 0.487 nan 8.190 nan 0.000 0.452 225 V N -0.541 119.533 119.914 0.266 0.000 2.925 225 V HA 1.046 5.167 4.120 0.001 0.000 0.311 225 V C 0.068 176.171 176.094 0.014 0.000 1.104 225 V CA 0.051 62.421 62.300 0.117 0.000 0.954 225 V CB 1.200 33.020 31.823 -0.006 0.000 1.022 225 V HN 1.532 nan 8.190 nan 0.000 0.427 226 G N 1.446 110.196 108.800 -0.083 0.000 2.571 226 G HA2 0.753 4.713 3.960 0.001 0.000 0.304 226 G HA3 0.753 4.713 3.960 0.001 0.000 0.304 226 G C -1.758 172.865 174.900 -0.461 0.000 1.314 226 G CA -0.718 44.148 45.100 -0.389 0.000 0.975 226 G HN 0.616 nan 8.290 nan 0.000 0.485 227 F N 0.496 120.068 119.950 -0.629 0.000 2.444 227 F HA 0.617 5.144 4.527 0.001 0.000 0.342 227 F C -0.459 174.975 175.800 -0.610 0.000 1.121 227 F CA -0.533 57.246 58.000 -0.368 0.000 0.997 227 F CB 2.009 40.865 39.000 -0.240 0.000 1.130 227 F HN 0.218 nan 8.300 nan 0.000 0.454 228 F N 0.910 120.905 119.950 0.074 0.000 2.532 228 F HA 0.358 4.885 4.527 0.001 0.000 0.321 228 F C 0.132 175.931 175.800 -0.002 0.000 1.089 228 F CA -1.245 56.764 58.000 0.015 0.000 0.926 228 F CB 1.509 40.489 39.000 -0.033 0.000 1.168 228 F HN 0.309 nan 8.300 nan 0.000 0.459 229 E N 1.667 121.962 120.200 0.158 0.000 2.417 229 E HA 0.314 4.664 4.350 0.001 0.000 0.261 229 E C -1.006 175.631 176.600 0.062 0.000 1.000 229 E CA 0.344 56.797 56.400 0.087 0.000 0.919 229 E CB 0.463 30.201 29.700 0.063 0.000 0.955 229 E HN 0.580 nan 8.360 nan 0.000 0.455 230 S N 3.055 118.776 115.700 0.035 0.000 2.667 230 S HA 0.244 4.714 4.470 0.001 0.000 0.292 230 S C -1.141 173.508 174.600 0.082 0.000 1.126 230 S CA -1.010 57.185 58.200 -0.009 0.000 0.881 230 S CB 1.154 64.280 63.200 -0.123 0.000 1.132 230 S HN 0.615 nan 8.310 nan 0.000 0.492 231 D N 1.458 121.964 120.400 0.177 0.000 2.348 231 D HA 0.096 4.736 4.640 0.001 0.000 0.259 231 D C 0.877 177.273 176.300 0.158 0.000 1.296 231 D CA 0.012 54.110 54.000 0.163 0.000 0.931 231 D CB 0.386 41.291 40.800 0.174 0.000 1.067 231 D HN 0.353 nan 8.370 nan 0.000 0.503 232 E N 1.698 121.952 120.200 0.091 0.000 2.209 232 E HA -0.158 4.192 4.350 0.001 0.000 0.196 232 E C 1.696 178.317 176.600 0.035 0.000 0.993 232 E CA 0.755 57.197 56.400 0.069 0.000 0.819 232 E CB -0.109 29.626 29.700 0.058 0.000 0.745 232 E HN 0.603 nan 8.360 nan 0.000 0.477 233 S N -0.120 115.589 115.700 0.014 0.000 2.555 233 S HA -0.008 4.463 4.470 0.001 0.000 0.230 233 S C 1.582 176.149 174.600 -0.055 0.000 0.978 233 S CA 0.653 58.848 58.200 -0.008 0.000 0.934 233 S CB 0.135 63.330 63.200 -0.009 0.000 0.766 233 S HN 0.149 nan 8.310 nan 0.000 0.533 234 K N -0.865 119.453 120.400 -0.137 0.000 2.424 234 K HA 0.257 4.577 4.320 0.001 0.000 0.200 234 K C 0.440 176.750 176.600 -0.483 0.000 1.279 234 K CA 0.289 56.369 56.287 -0.345 0.000 0.918 234 K CB 0.190 32.290 32.500 -0.665 0.000 1.287 234 K HN 0.399 nan 8.250 nan 0.000 0.502 235 Y N 0.978 121.145 120.300 -0.222 0.000 2.485 235 Y HA 0.243 4.793 4.550 0.000 0.000 0.260 235 Y C 0.780 176.584 175.900 -0.160 0.000 1.173 235 Y CA -0.442 57.362 58.100 -0.493 0.000 1.252 235 Y CB 0.862 38.953 38.460 -0.615 0.000 1.123 235 Y HN -0.130 nan 8.280 nan 0.000 0.524 236 S N 0.739 116.482 115.700 0.073 0.000 2.584 236 S HA 0.002 4.472 4.470 0.001 0.000 0.273 236 S C 1.343 176.003 174.600 0.100 0.000 1.311 236 S CA -0.381 57.862 58.200 0.072 0.000 1.034 236 S CB 0.657 63.900 63.200 0.072 0.000 0.939 236 S HN 0.547 nan 8.310 nan 0.000 0.513 237 N N 2.938 121.644 118.700 0.011 0.000 2.223 237 N HA -0.139 4.602 4.740 0.001 0.000 0.185 237 N C 0.830 176.423 175.510 0.138 0.000 1.016 237 N CA 1.973 55.053 53.050 0.049 0.000 0.863 237 N CB -0.201 38.303 38.487 0.028 0.000 0.983 237 N HN 0.638 nan 8.380 nan 0.000 0.429 238 D N -0.269 120.208 120.400 0.127 0.000 2.218 238 D HA -0.123 4.518 4.640 0.001 0.000 0.204 238 D C 0.900 177.265 176.300 0.109 0.000 0.976 238 D CA 0.692 54.763 54.000 0.119 0.000 0.853 238 D CB -0.051 40.809 40.800 0.101 0.000 0.939 238 D HN 0.389 nan 8.370 nan 0.000 0.481 239 I N 0.713 121.352 120.570 0.115 0.000 3.889 239 I HA 0.006 4.177 4.170 0.001 0.000 0.332 239 I C -0.641 175.568 176.117 0.152 0.000 1.493 239 I CA -0.032 61.333 61.300 0.108 0.000 1.158 239 I CB -0.205 37.843 38.000 0.080 0.000 1.117 239 I HN -0.231 nan 8.210 nan 0.000 0.411 240 D N 0.207 120.712 120.400 0.174 0.000 2.870 240 D HA -0.311 4.330 4.640 0.001 0.000 0.228 240 D C 0.145 176.605 176.300 0.265 0.000 1.147 240 D CA 0.726 54.852 54.000 0.210 0.000 0.757 240 D CB -1.845 39.067 40.800 0.186 0.000 1.091 240 D HN 0.344 nan 8.370 nan 0.000 0.429 241 F N 1.450 121.478 119.950 0.130 0.000 2.495 241 F HA 0.284 4.812 4.527 0.001 0.000 0.365 241 F C -1.625 174.211 175.800 0.060 0.000 1.090 241 F CA -1.174 56.888 58.000 0.102 0.000 1.235 241 F CB 0.818 39.863 39.000 0.076 0.000 1.119 241 F HN -0.152 nan 8.300 nan 0.000 0.562 242 P HA 0.271 nan 4.420 nan 0.000 0.278 242 P C -0.532 176.743 177.300 -0.042 0.000 1.266 242 P CA -0.387 62.580 63.100 -0.221 0.000 0.807 242 P CB 1.028 32.531 31.700 -0.328 0.000 1.094 243 G N -0.179 108.626 108.800 0.009 0.000 2.562 243 G HA2 0.575 4.536 3.960 0.001 0.000 0.275 243 G HA3 0.575 4.536 3.960 0.001 0.000 0.275 243 G C -0.994 173.875 174.900 -0.053 0.000 1.196 243 G CA -0.485 44.553 45.100 -0.104 0.000 0.908 243 G HN 0.573 nan 8.290 nan 0.000 0.524 244 F N -2.022 117.746 119.950 -0.304 0.000 2.678 244 F HA 0.721 5.248 4.527 0.000 0.000 0.308 244 F C -0.887 174.753 175.800 -0.267 0.000 1.118 244 F CA -1.713 56.123 58.000 -0.274 0.000 0.959 244 F CB 2.082 40.916 39.000 -0.277 0.000 1.305 244 F HN 0.588 nan 8.300 nan 0.000 0.443 245 M N 4.433 123.986 119.600 -0.078 0.000 2.183 245 M HA 0.713 5.193 4.480 0.001 0.000 0.277 245 M C -2.023 174.222 176.300 -0.092 0.000 0.995 245 M CA -0.599 54.617 55.300 -0.140 0.000 0.969 245 M CB 1.845 34.351 32.600 -0.158 0.000 1.659 245 M HN 1.026 nan 8.290 nan 0.000 0.462 246 V N 0.969 120.777 119.914 -0.176 0.000 3.130 246 V HA 0.757 4.877 4.120 0.001 0.000 0.310 246 V C -1.431 174.606 176.094 -0.095 0.000 1.158 246 V CA -0.656 61.491 62.300 -0.256 0.000 1.029 246 V CB 2.124 33.444 31.823 -0.839 0.000 1.057 246 V HN 0.940 nan 8.190 nan 0.000 0.436 247 E N 1.107 121.321 120.200 0.023 0.000 2.176 247 E HA 0.711 5.061 4.350 0.001 0.000 0.267 247 E C -0.924 175.781 176.600 0.174 0.000 0.893 247 E CA -0.725 55.728 56.400 0.088 0.000 0.761 247 E CB 2.119 31.866 29.700 0.078 0.000 1.133 247 E HN 1.123 nan 8.360 nan 0.000 0.409 248 V N 1.270 121.330 119.914 0.243 0.000 3.113 248 V HA 0.551 4.671 4.120 0.001 0.000 0.316 248 V C -2.254 173.998 176.094 0.263 0.000 1.125 248 V CA -2.055 60.428 62.300 0.306 0.000 1.026 248 V CB 1.240 33.265 31.823 0.336 0.000 1.080 248 V HN 0.572 nan 8.190 nan 0.000 0.444 249 P HA -0.195 nan 4.420 nan 0.000 0.218 249 P C 0.976 178.389 177.300 0.187 0.000 1.154 249 P CA 2.262 65.480 63.100 0.196 0.000 0.872 249 P CB -0.094 31.721 31.700 0.192 0.000 0.790 250 N N -1.121 117.723 118.700 0.240 0.000 2.268 250 N HA 0.147 4.888 4.740 0.001 0.000 0.204 250 N C 0.644 176.340 175.510 0.309 0.000 1.124 250 N CA 0.774 53.969 53.050 0.241 0.000 0.838 250 N CB 0.189 38.811 38.487 0.225 0.000 0.994 250 N HN 0.141 nan 8.380 nan 0.000 0.489 251 G N 0.067 109.036 108.800 0.282 0.000 2.346 251 G HA2 0.104 4.065 3.960 0.001 0.000 0.294 251 G HA3 0.104 4.065 3.960 0.001 0.000 0.294 251 G C -1.789 173.228 174.900 0.194 0.000 1.294 251 G CA -0.872 44.369 45.100 0.235 0.000 0.962 251 G HN 0.127 nan 8.290 nan 0.000 0.508 252 I N 0.553 121.152 120.570 0.048 0.000 2.412 252 I HA 0.580 4.751 4.170 0.001 0.000 0.296 252 I C -0.630 175.448 176.117 -0.066 0.000 0.987 252 I CA -0.718 60.573 61.300 -0.014 0.000 1.180 252 I CB 1.552 39.465 38.000 -0.145 0.000 1.340 252 I HN 0.487 nan 8.210 nan 0.000 0.455 253 Y N 5.017 125.263 120.300 -0.090 0.000 2.562 253 Y HA 0.575 5.126 4.550 0.001 0.000 0.343 253 Y C -0.621 175.118 175.900 -0.270 0.000 1.025 253 Y CA -0.790 57.165 58.100 -0.242 0.000 1.082 253 Y CB 2.034 40.021 38.460 -0.787 0.000 1.264 253 Y HN 0.440 nan 8.280 nan 0.000 0.478 254 Y N -1.046 119.082 120.300 -0.287 0.000 2.562 254 Y HA 0.990 5.540 4.550 0.001 0.000 0.345 254 Y C -0.517 174.845 175.900 -0.896 0.000 1.045 254 Y CA -1.738 55.986 58.100 -0.626 0.000 1.028 254 Y CB 1.665 39.793 38.460 -0.554 0.000 1.297 254 Y HN 0.726 nan 8.280 nan 0.000 0.463 255 G N 0.834 108.583 108.800 -1.750 0.000 2.608 255 G HA2 0.653 4.614 3.960 0.001 0.000 0.291 255 G HA3 0.653 4.614 3.960 0.001 0.000 0.291 255 G C -2.423 171.704 174.900 -1.288 0.000 1.425 255 G CA -1.138 43.090 45.100 -1.453 0.000 0.787 255 G HN 0.561 nan 8.290 nan 0.000 0.484 256 F N 0.508 120.295 119.950 -0.272 0.000 2.588 256 F HA 0.621 5.148 4.527 0.001 0.000 0.314 256 F C -1.972 173.869 175.800 0.069 0.000 1.069 256 F CA -1.897 56.073 58.000 -0.049 0.000 0.931 256 F CB 2.975 41.973 39.000 -0.003 0.000 1.260 256 F HN 0.241 nan 8.300 nan 0.000 0.465 257 P HA 0.035 nan 4.420 nan 0.000 0.274 257 P C -0.538 176.611 177.300 -0.251 0.000 1.246 257 P CA -0.301 62.857 63.100 0.096 0.000 0.795 257 P CB 1.334 33.067 31.700 0.055 0.000 1.006 258 S N 0.686 116.317 115.700 -0.114 0.000 2.531 258 S HA 0.296 4.766 4.470 0.001 0.000 0.279 258 S C -0.815 173.699 174.600 -0.144 0.000 1.305 258 S CA -0.424 57.746 58.200 -0.050 0.000 1.058 258 S CB -1.089 62.140 63.200 0.048 0.000 0.899 258 S HN 0.207 nan 8.310 nan 0.000 0.493 259 F N 2.938 123.001 119.950 0.189 0.000 2.411 259 F HA 0.500 5.027 4.527 0.000 0.000 0.352 259 F C 1.451 177.314 175.800 0.105 0.000 1.123 259 F CA -0.152 57.945 58.000 0.162 0.000 1.044 259 F CB 1.473 40.596 39.000 0.204 0.000 1.135 259 F HN 0.865 nan 8.300 nan 0.000 0.461 260 G N 2.174 111.128 108.800 0.255 0.000 2.321 260 G HA2 -0.052 3.909 3.960 0.001 0.000 0.287 260 G HA3 -0.052 3.909 3.960 0.001 0.000 0.287 260 G C 1.059 176.025 174.900 0.110 0.000 1.018 260 G CA 0.547 45.735 45.100 0.147 0.000 0.855 260 G HN 1.760 nan 8.290 nan 0.000 0.507 261 G N -2.731 106.136 108.800 0.112 0.000 2.168 261 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 261 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 261 G C 1.304 176.253 174.900 0.083 0.000 0.997 261 G CA 0.818 45.968 45.100 0.084 0.000 0.708 261 G HN 1.385 nan 8.290 nan 0.000 0.520 262 C N 0.570 119.941 119.300 0.118 0.000 2.576 262 C HA 0.561 5.021 4.460 0.001 0.000 0.267 262 C C 1.857 176.945 174.990 0.163 0.000 1.364 262 C CA 0.866 59.943 59.018 0.098 0.000 1.723 262 C CB -1.459 26.334 27.740 0.089 0.000 1.778 262 C HN 2.099 nan 8.230 nan 0.000 0.572 263 G N 0.412 109.313 108.800 0.169 0.000 2.675 263 G HA2 -0.068 3.892 3.960 0.001 0.000 0.686 263 G HA3 -0.068 3.892 3.960 0.001 0.000 0.686 263 G C -0.717 174.295 174.900 0.187 0.000 1.215 263 G CA -0.544 44.658 45.100 0.171 0.000 0.777 263 G HN 0.425 nan 8.290 nan 0.000 0.638 264 L N 0.784 122.067 121.223 0.100 0.000 2.453 264 L HA 0.594 4.935 4.340 0.001 0.000 0.272 264 L C 0.776 177.701 176.870 0.093 0.000 1.182 264 L CA -0.148 54.739 54.840 0.079 0.000 0.858 264 L CB 0.433 42.460 42.059 -0.054 0.000 1.120 264 L HN 0.721 nan 8.230 nan 0.000 0.474 265 K N 5.131 125.533 120.400 0.003 0.000 2.182 265 K HA 0.568 4.889 4.320 0.001 0.000 0.262 265 K C -1.614 174.962 176.600 -0.039 0.000 0.957 265 K CA -0.787 55.334 56.287 -0.277 0.000 0.842 265 K CB 1.525 33.590 32.500 -0.724 0.000 1.099 265 K HN 0.585 nan 8.250 nan 0.000 0.438 266 L N 2.164 123.355 121.223 -0.053 0.000 2.409 266 L HA 0.724 5.064 4.340 0.001 0.000 0.262 266 L C -1.075 175.655 176.870 -0.233 0.000 0.992 266 L CA -0.104 54.668 54.840 -0.113 0.000 0.817 266 L CB 2.363 44.464 42.059 0.069 0.000 1.350 266 L HN 0.759 nan 8.230 nan 0.000 0.411 267 G N 1.531 109.943 108.800 -0.647 0.000 2.667 267 G HA2 0.416 4.377 3.960 0.001 0.000 0.298 267 G HA3 0.416 4.377 3.960 0.001 0.000 0.298 267 G C -2.379 172.286 174.900 -0.393 0.000 1.377 267 G CA -0.395 44.330 45.100 -0.626 0.000 0.964 267 G HN 0.447 nan 8.290 nan 0.000 0.493 268 Y N 1.776 121.973 120.300 -0.171 0.000 2.404 268 Y HA 0.382 4.932 4.550 0.001 0.000 0.344 268 Y C 1.057 176.940 175.900 -0.027 0.000 0.970 268 Y CA -1.176 56.736 58.100 -0.312 0.000 1.180 268 Y CB 1.143 39.480 38.460 -0.204 0.000 1.138 268 Y HN 0.759 nan 8.280 nan 0.000 0.510 269 H N 2.488 121.548 119.070 -0.017 0.000 2.372 269 H HA -0.033 4.524 4.556 0.001 0.000 0.301 269 H C 1.664 176.866 175.328 -0.210 0.000 1.065 269 H CA 2.340 58.412 56.048 0.040 0.000 1.364 269 H CB 0.336 30.123 29.762 0.043 0.000 1.406 269 H HN 0.630 nan 8.280 nan 0.000 0.521 270 T N -2.205 112.072 114.554 -0.462 0.000 3.148 270 T HA 0.037 4.388 4.350 0.001 0.000 0.253 270 T C 0.204 174.574 174.700 -0.549 0.000 1.134 270 T CA -0.090 61.705 62.100 -0.508 0.000 1.051 270 T CB -0.394 68.288 68.868 -0.310 0.000 0.959 270 T HN 0.173 nan 8.240 nan 0.000 0.525 271 F N 0.810 120.198 119.950 -0.938 0.000 2.551 271 F HA 0.715 5.242 4.527 0.000 0.000 0.316 271 F C -0.174 175.326 175.800 -0.500 0.000 1.089 271 F CA -0.609 56.975 58.000 -0.694 0.000 0.915 271 F CB 1.737 40.284 39.000 -0.755 0.000 1.186 271 F HN 0.201 nan 8.300 nan 0.000 0.456 272 G N 3.716 111.575 108.800 -1.568 0.000 2.601 272 G HA2 0.455 4.415 3.960 0.001 0.000 0.291 272 G HA3 0.455 4.415 3.960 0.001 0.000 0.291 272 G C -2.238 172.108 174.900 -0.922 0.000 1.456 272 G CA -0.956 43.480 45.100 -1.108 0.000 0.804 272 G HN 0.579 nan 8.290 nan 0.000 0.499 273 Q N 0.747 120.175 119.800 -0.620 0.000 2.267 273 Q HA 0.402 4.742 4.340 0.001 0.000 0.255 273 Q C 0.045 175.848 176.000 -0.328 0.000 0.923 273 Q CA -0.125 55.419 55.803 -0.433 0.000 0.925 273 Q CB 1.449 29.914 28.738 -0.456 0.000 1.195 273 Q HN 0.402 nan 8.270 nan 0.000 0.417 274 K N 2.666 122.859 120.400 -0.346 0.000 2.416 274 K HA 0.288 4.609 4.320 0.001 0.000 0.283 274 K C -0.237 176.170 176.600 -0.322 0.000 1.037 274 K CA 0.026 56.004 56.287 -0.516 0.000 0.995 274 K CB 0.068 32.312 32.500 -0.426 0.000 0.938 274 K HN 0.536 nan 8.250 nan 0.000 0.475 275 I N -1.911 118.466 120.570 -0.320 0.000 0.000 275 I HA 0.421 4.592 4.170 0.001 0.000 0.000 275 I C -1.031 174.967 176.117 -0.198 0.000 0.000 275 I CA -0.907 60.272 61.300 -0.202 0.000 0.000 275 I CB 1.687 39.592 38.000 -0.159 0.000 0.000 275 I HN 0.350 nan 8.210 nan 0.000 0.000 276 D N 1.955 122.264 120.400 -0.152 0.000 2.391 276 D HA 0.395 5.035 4.640 0.001 0.000 0.245 276 D C -2.065 174.115 176.300 -0.201 0.000 1.069 276 D CA -2.005 51.898 54.000 -0.161 0.000 0.831 276 D CB 2.823 43.567 40.800 -0.093 0.000 1.204 276 D HN 0.421 nan 8.370 nan 0.000 0.503 277 P HA -0.107 nan 4.420 nan 0.000 0.223 277 P C 0.386 177.561 177.300 -0.207 0.000 1.144 277 P CA 0.876 63.642 63.100 -0.557 0.000 0.783 277 P CB 0.588 31.414 31.700 -1.457 0.000 0.771 278 D N -0.887 119.492 120.400 -0.035 0.000 2.354 278 D HA 0.002 4.642 4.640 0.001 0.000 0.209 278 D C 1.481 177.841 176.300 0.100 0.000 1.015 278 D CA 1.193 55.295 54.000 0.169 0.000 0.867 278 D CB 0.134 41.062 40.800 0.215 0.000 0.933 278 D HN 0.340 nan 8.370 nan 0.000 0.520 279 T N -2.076 112.497 114.554 0.032 0.000 3.058 279 T HA 0.220 4.570 4.350 0.001 0.000 0.278 279 T C 0.843 175.555 174.700 0.020 0.000 0.974 279 T CA -0.434 61.684 62.100 0.030 0.000 0.893 279 T CB 0.251 69.130 68.868 0.017 0.000 1.138 279 T HN 0.014 nan 8.240 nan 0.000 0.529 280 I N 2.538 123.109 120.570 0.002 0.000 2.815 280 I HA 0.159 4.330 4.170 0.001 0.000 0.291 280 I C 0.077 176.221 176.117 0.045 0.000 1.209 280 I CA -0.140 61.165 61.300 0.008 0.000 1.431 280 I CB 0.517 38.500 38.000 -0.028 0.000 1.351 280 I HN 0.243 nan 8.210 nan 0.000 0.585 281 N N 6.057 124.803 118.700 0.077 0.000 2.406 281 N HA 0.210 4.950 4.740 0.001 0.000 0.251 281 N C 0.116 175.684 175.510 0.097 0.000 1.069 281 N CA -0.560 52.538 53.050 0.079 0.000 0.947 281 N CB 0.535 39.069 38.487 0.078 0.000 1.111 281 N HN 0.546 nan 8.380 nan 0.000 0.497 282 R N 1.898 122.445 120.500 0.077 0.000 2.391 282 R HA 0.027 4.368 4.340 0.001 0.000 0.249 282 R C -0.255 176.114 176.300 0.115 0.000 0.957 282 R CA 0.123 56.280 56.100 0.095 0.000 1.093 282 R CB 0.057 30.396 30.300 0.067 0.000 1.156 282 R HN 0.625 nan 8.270 nan 0.000 0.526 283 E N 1.157 121.421 120.200 0.107 0.000 2.174 283 E HA 0.063 4.414 4.350 0.001 0.000 0.282 283 E C -1.141 175.558 176.600 0.164 0.000 0.992 283 E CA -0.616 55.856 56.400 0.120 0.000 0.803 283 E CB 0.651 30.393 29.700 0.070 0.000 1.090 283 E HN -0.048 nan 8.360 nan 0.000 0.396 284 F N 3.988 123.984 119.950 0.076 0.000 2.456 284 F HA 0.389 4.916 4.527 0.001 0.000 0.358 284 F C 1.208 177.059 175.800 0.085 0.000 1.095 284 F CA 1.344 59.400 58.000 0.093 0.000 1.216 284 F CB 0.904 39.949 39.000 0.076 0.000 1.125 284 F HN 0.701 nan 8.300 nan 0.000 0.549 285 G N 3.317 111.849 108.800 -0.446 0.000 2.195 285 G HA2 -0.283 3.677 3.960 0.001 0.000 0.224 285 G HA3 -0.283 3.677 3.960 0.001 0.000 0.224 285 G C 0.765 175.617 174.900 -0.079 0.000 0.990 285 G CA 0.354 45.345 45.100 -0.182 0.000 0.639 285 G HN 1.454 nan 8.290 nan 0.000 0.514 286 V N -2.553 117.314 119.914 -0.079 0.000 2.759 286 V HA 0.311 4.432 4.120 0.001 0.000 0.256 286 V C 1.184 177.127 176.094 -0.252 0.000 1.080 286 V CA 1.067 63.271 62.300 -0.160 0.000 1.101 286 V CB -0.707 30.981 31.823 -0.224 0.000 0.698 286 V HN 0.411 nan 8.190 nan 0.000 0.477 287 Y N 1.271 121.523 120.300 -0.081 0.000 2.360 287 Y HA 0.527 5.078 4.550 0.001 0.000 0.337 287 Y C -1.188 174.679 175.900 -0.054 0.000 1.039 287 Y CA -2.300 55.775 58.100 -0.043 0.000 1.109 287 Y CB 1.631 40.080 38.460 -0.019 0.000 1.201 287 Y HN -0.089 nan 8.280 nan 0.000 0.458 288 P HA -0.154 nan 4.420 nan 0.000 0.220 288 P C 0.261 177.606 177.300 0.076 0.000 1.148 288 P CA 1.457 64.600 63.100 0.072 0.000 0.803 288 P CB 0.465 32.200 31.700 0.059 0.000 0.782 289 E N 0.102 120.365 120.200 0.105 0.000 2.204 289 E HA -0.145 4.206 4.350 0.001 0.000 0.194 289 E C 1.701 178.360 176.600 0.097 0.000 0.989 289 E CA 0.885 57.337 56.400 0.087 0.000 0.824 289 E CB -0.822 28.928 29.700 0.083 0.000 0.756 289 E HN 0.236 nan 8.360 nan 0.000 0.477 290 D N 0.782 121.194 120.400 0.021 0.000 2.127 290 D HA -0.235 4.405 4.640 0.001 0.000 0.190 290 D C 1.875 178.187 176.300 0.021 0.000 1.000 290 D CA 1.586 55.487 54.000 -0.164 0.000 0.839 290 D CB -0.136 40.250 40.800 -0.689 0.000 0.955 290 D HN 0.339 nan 8.370 nan 0.000 0.446 291 E N -0.114 120.138 120.200 0.086 0.000 2.140 291 E HA -0.081 4.269 4.350 0.001 0.000 0.191 291 E C 2.015 178.766 176.600 0.251 0.000 0.973 291 E CA 0.860 57.464 56.400 0.340 0.000 0.829 291 E CB 0.156 30.070 29.700 0.357 0.000 0.781 291 E HN 0.223 nan 8.360 nan 0.000 0.466 292 S N 0.339 116.127 115.700 0.148 0.000 2.382 292 S HA -0.155 4.315 4.470 0.001 0.000 0.228 292 S C 1.674 176.322 174.600 0.079 0.000 1.027 292 S CA 1.406 59.664 58.200 0.096 0.000 0.991 292 S CB -0.650 62.585 63.200 0.058 0.000 0.823 292 S HN 0.305 nan 8.310 nan 0.000 0.469 293 N N 1.300 120.058 118.700 0.097 0.000 2.223 293 N HA 0.051 4.791 4.740 0.001 0.000 0.185 293 N C 1.695 177.277 175.510 0.119 0.000 1.016 293 N CA 1.328 54.416 53.050 0.063 0.000 0.863 293 N CB -0.319 38.239 38.487 0.118 0.000 0.983 293 N HN 0.399 nan 8.380 nan 0.000 0.429 294 L N 0.510 121.846 121.223 0.187 0.000 2.044 294 L HA -0.053 4.287 4.340 0.001 0.000 0.205 294 L C 2.260 179.125 176.870 -0.009 0.000 1.075 294 L CA 0.952 55.892 54.840 0.167 0.000 0.747 294 L CB -0.315 41.937 42.059 0.321 0.000 0.903 294 L HN 0.098 nan 8.230 nan 0.000 0.435 295 R N 0.194 120.670 120.500 -0.041 0.000 2.148 295 R HA -0.077 4.264 4.340 0.001 0.000 0.227 295 R C 2.385 178.628 176.300 -0.095 0.000 1.103 295 R CA 1.039 57.057 56.100 -0.136 0.000 0.983 295 R CB -0.382 29.875 30.300 -0.071 0.000 0.874 295 R HN 0.342 nan 8.270 nan 0.000 0.451 296 A N 0.796 123.591 122.820 -0.042 0.000 1.933 296 A HA -0.190 4.130 4.320 0.001 0.000 0.218 296 A C 1.887 179.426 177.584 -0.076 0.000 1.175 296 A CA 1.062 53.068 52.037 -0.052 0.000 0.628 296 A CB -0.477 18.511 19.000 -0.020 0.000 0.814 296 A HN 0.375 nan 8.150 nan 0.000 0.444 297 F N 0.445 120.240 119.950 -0.259 0.000 2.098 297 F HA -0.023 4.505 4.527 0.000 0.000 0.294 297 F C 1.881 177.594 175.800 -0.146 0.000 1.107 297 F CA 1.507 59.312 58.000 -0.324 0.000 1.234 297 F CB -0.267 38.204 39.000 -0.880 0.000 1.002 297 F HN 0.123 nan 8.300 nan 0.000 0.472 298 L N 0.811 121.980 121.223 -0.091 0.000 2.012 298 L HA -0.241 4.100 4.340 0.001 0.000 0.210 298 L C 2.611 179.313 176.870 -0.279 0.000 1.073 298 L CA 2.072 56.788 54.840 -0.207 0.000 0.748 298 L CB -1.255 40.638 42.059 -0.277 0.000 0.891 298 L HN 0.326 nan 8.230 nan 0.000 0.431 299 E N 0.346 120.399 120.200 -0.245 0.000 2.209 299 E HA -0.299 4.051 4.350 0.001 0.000 0.196 299 E C 1.906 178.332 176.600 -0.291 0.000 0.993 299 E CA 1.597 57.862 56.400 -0.225 0.000 0.819 299 E CB -0.167 29.429 29.700 -0.173 0.000 0.745 299 E HN 0.495 nan 8.360 nan 0.000 0.477 300 E N 0.099 120.054 120.200 -0.407 0.000 2.102 300 E HA -0.063 4.287 4.350 0.001 0.000 0.190 300 E C 1.049 177.143 176.600 -0.844 0.000 0.971 300 E CA 0.992 57.010 56.400 -0.636 0.000 0.821 300 E CB -0.057 29.163 29.700 -0.800 0.000 0.777 300 E HN 0.473 nan 8.360 nan 0.000 0.460 301 Y N -1.172 118.779 120.300 -0.583 0.000 2.498 301 Y HA 0.424 4.974 4.550 0.001 0.000 0.259 301 Y C 0.588 176.289 175.900 -0.331 0.000 1.086 301 Y CA 0.089 57.861 58.100 -0.546 0.000 1.287 301 Y CB 0.733 38.678 38.460 -0.858 0.000 1.146 301 Y HN -0.097 nan 8.280 nan 0.000 0.523 302 M N 1.569 121.064 119.600 -0.174 0.000 2.850 302 M HA 0.225 4.706 4.480 0.001 0.000 0.288 302 M C -2.210 174.021 176.300 -0.115 0.000 1.450 302 M CA -1.158 54.130 55.300 -0.020 0.000 0.555 302 M CB 1.502 34.094 32.600 -0.012 0.000 1.507 302 M HN -0.187 nan 8.290 nan 0.000 0.415 303 P HA -0.121 nan 4.420 nan 0.000 0.219 303 P C 1.158 178.421 177.300 -0.062 0.000 1.146 303 P CA 1.512 64.552 63.100 -0.101 0.000 0.808 303 P CB 0.156 31.800 31.700 -0.095 0.000 0.779 304 G N -0.525 108.312 108.800 0.063 0.000 2.985 304 G HA2 0.193 4.153 3.960 0.001 0.000 0.209 304 G HA3 0.193 4.153 3.960 0.001 0.000 0.209 304 G C 1.107 175.931 174.900 -0.127 0.000 1.165 304 G CA 0.455 45.636 45.100 0.136 0.000 0.776 304 G HN 0.414 nan 8.290 nan 0.000 0.541 305 A N 0.184 122.677 122.820 -0.544 0.000 2.793 305 A HA 0.387 4.707 4.320 0.001 0.000 0.301 305 A C 0.582 177.944 177.584 -0.370 0.000 1.172 305 A CA -0.503 51.120 52.037 -0.691 0.000 0.973 305 A CB -0.366 17.867 19.000 -1.278 0.000 1.164 305 A HN 0.303 nan 8.150 nan 0.000 0.542 306 N N 0.259 118.811 118.700 -0.246 0.000 2.541 306 N HA 0.240 4.980 4.740 0.001 0.000 0.297 306 N C 0.713 176.185 175.510 -0.064 0.000 1.503 306 N CA 0.098 53.008 53.050 -0.234 0.000 0.919 306 N CB 0.320 38.675 38.487 -0.220 0.000 1.305 306 N HN 0.431 nan 8.380 nan 0.000 0.501 307 G N 0.094 108.911 108.800 0.029 0.000 2.582 307 G HA2 0.039 4.000 3.960 0.001 0.000 0.232 307 G HA3 0.039 4.000 3.960 0.001 0.000 0.232 307 G C -0.265 174.742 174.900 0.179 0.000 1.458 307 G CA -0.334 44.816 45.100 0.083 0.000 1.062 307 G HN 0.379 nan 8.290 nan 0.000 0.566 308 E N -0.919 119.357 120.200 0.125 0.000 2.413 308 E HA 0.090 4.440 4.350 0.001 0.000 0.263 308 E C -0.411 176.253 176.600 0.106 0.000 1.015 308 E CA -0.561 55.907 56.400 0.113 0.000 0.916 308 E CB 0.597 30.329 29.700 0.054 0.000 0.947 308 E HN 0.215 nan 8.360 nan 0.000 0.440 309 L N 4.880 126.133 121.223 0.050 0.000 2.433 309 L HA 0.065 4.405 4.340 0.001 0.000 0.275 309 L C 0.464 177.233 176.870 -0.167 0.000 1.128 309 L CA 0.746 55.476 54.840 -0.183 0.000 0.875 309 L CB 0.482 42.453 42.059 -0.147 0.000 1.171 309 L HN 0.566 nan 8.230 nan 0.000 0.463 310 K N 4.262 124.535 120.400 -0.212 0.000 2.284 310 K HA 0.195 4.516 4.320 0.001 0.000 0.198 310 K C 0.316 176.792 176.600 -0.206 0.000 1.048 310 K CA 0.244 56.441 56.287 -0.150 0.000 0.987 310 K CB 0.413 32.855 32.500 -0.097 0.000 0.800 310 K HN 0.604 nan 8.250 nan 0.000 0.486 311 R N -0.448 119.890 120.500 -0.269 0.000 2.664 311 R HA 0.338 4.678 4.340 0.001 0.000 0.266 311 R C -1.805 174.284 176.300 -0.352 0.000 1.046 311 R CA -0.568 55.355 56.100 -0.295 0.000 0.885 311 R CB 1.712 31.741 30.300 -0.452 0.000 1.254 311 R HN 0.144 nan 8.270 nan 0.000 0.465 312 G N 0.685 109.245 108.800 -0.400 0.000 2.612 312 G HA2 0.794 4.754 3.960 0.001 0.000 0.298 312 G HA3 0.794 4.754 3.960 0.001 0.000 0.298 312 G C -1.757 173.065 174.900 -0.129 0.000 1.336 312 G CA -0.240 44.444 45.100 -0.692 0.000 0.953 312 G HN 0.701 nan 8.290 nan 0.000 0.482 313 A N -0.149 122.712 122.820 0.068 0.000 2.572 313 A HA 0.835 5.155 4.320 0.001 0.000 0.295 313 A C -1.437 176.309 177.584 0.271 0.000 1.072 313 A CA -0.586 51.568 52.037 0.195 0.000 0.691 313 A CB 2.041 21.136 19.000 0.158 0.000 1.291 313 A HN 1.362 nan 8.150 nan 0.000 0.404 314 V N 0.544 120.617 119.914 0.266 0.000 2.531 314 V HA 0.633 4.754 4.120 0.001 0.000 0.301 314 V C -0.128 176.079 176.094 0.189 0.000 1.034 314 V CA -0.407 62.017 62.300 0.207 0.000 0.865 314 V CB 0.904 32.843 31.823 0.194 0.000 0.995 314 V HN 1.484 nan 8.190 nan 0.000 0.424 315 C N 6.022 125.347 119.300 0.042 0.000 3.318 315 C HA 0.863 5.323 4.460 0.001 0.000 0.329 315 C C -0.973 174.023 174.990 0.010 0.000 1.449 315 C CA -0.686 58.341 59.018 0.016 0.000 1.397 315 C CB 1.974 29.546 27.740 -0.280 0.000 1.810 315 C HN 0.875 nan 8.230 nan 0.000 0.449 316 M N 2.551 122.190 119.600 0.066 0.000 2.465 316 M HA 0.528 5.009 4.480 0.001 0.000 0.316 316 M C -1.538 174.910 176.300 0.246 0.000 1.121 316 M CA -0.350 54.989 55.300 0.064 0.000 0.934 316 M CB 1.934 34.543 32.600 0.015 0.000 1.692 316 M HN 0.618 nan 8.290 nan 0.000 0.444 317 Y N 0.243 120.582 120.300 0.066 0.000 2.457 317 Y HA 0.581 5.131 4.550 0.000 0.000 0.333 317 Y C 0.192 176.165 175.900 0.122 0.000 1.119 317 Y CA -1.624 56.532 58.100 0.093 0.000 1.143 317 Y CB 1.952 40.442 38.460 0.050 0.000 1.230 317 Y HN 0.486 nan 8.280 nan 0.000 0.469 318 T N 3.403 118.129 114.554 0.287 0.000 2.934 318 T HA 0.364 4.714 4.350 0.001 0.000 0.328 318 T C -0.439 174.373 174.700 0.186 0.000 1.068 318 T CA -0.933 61.288 62.100 0.201 0.000 1.018 318 T CB 0.280 69.238 68.868 0.150 0.000 1.009 318 T HN 0.312 nan 8.240 nan 0.000 0.471 319 K N 2.343 122.877 120.400 0.223 0.000 2.143 319 K HA 0.606 4.927 4.320 0.001 0.000 0.272 319 K C 0.724 177.389 176.600 0.109 0.000 1.001 319 K CA -0.783 55.602 56.287 0.163 0.000 0.915 319 K CB 1.089 33.693 32.500 0.173 0.000 1.047 319 K HN 0.608 nan 8.250 nan 0.000 0.458 320 T N -1.198 113.400 114.554 0.074 0.000 2.912 320 T HA 0.275 4.625 4.350 0.001 0.000 0.280 320 T C 1.432 176.151 174.700 0.032 0.000 0.989 320 T CA -0.914 61.215 62.100 0.048 0.000 0.995 320 T CB 0.635 69.531 68.868 0.048 0.000 1.077 320 T HN 0.421 nan 8.240 nan 0.000 0.531 321 L N 0.616 121.852 121.223 0.022 0.000 2.131 321 L HA -0.028 4.313 4.340 0.001 0.000 0.210 321 L C 1.885 178.744 176.870 -0.019 0.000 1.092 321 L CA 1.567 56.412 54.840 0.008 0.000 0.759 321 L CB -0.492 41.573 42.059 0.010 0.000 0.903 321 L HN 0.820 nan 8.230 nan 0.000 0.435 322 D N -1.789 118.593 120.400 -0.030 0.000 2.369 322 D HA -0.052 4.588 4.640 0.001 0.000 0.211 322 D C 0.491 176.615 176.300 -0.293 0.000 1.077 322 D CA -0.134 53.806 54.000 -0.101 0.000 0.842 322 D CB -0.043 40.756 40.800 -0.001 0.000 0.947 322 D HN 0.233 nan 8.370 nan 0.000 0.509 323 E N -0.427 119.685 120.200 -0.147 0.000 2.971 323 E HA -0.208 4.142 4.350 0.001 0.000 0.278 323 E C -0.446 176.145 176.600 -0.015 0.000 1.009 323 E CA 0.685 57.034 56.400 -0.085 0.000 0.862 323 E CB -1.255 28.372 29.700 -0.122 0.000 1.436 323 E HN 0.569 nan 8.360 nan 0.000 0.434 324 H N -0.795 118.382 119.070 0.180 0.000 2.533 324 H HA 0.346 4.902 4.556 0.000 0.000 0.343 324 H C 0.726 176.162 175.328 0.180 0.000 1.160 324 H CA -0.588 55.561 56.048 0.169 0.000 1.218 324 H CB 0.480 30.300 29.762 0.098 0.000 1.566 324 H HN -0.140 nan 8.280 nan 0.000 0.522 325 F N 0.426 120.529 119.950 0.256 0.000 2.426 325 F HA 0.231 4.758 4.527 0.001 0.000 0.309 325 F C 0.984 176.695 175.800 -0.148 0.000 1.246 325 F CA -0.551 57.266 58.000 -0.305 0.000 1.229 325 F CB 0.027 38.478 39.000 -0.915 0.000 1.255 325 F HN 0.229 nan 8.300 nan 0.000 0.558 326 I N 2.282 122.752 120.570 -0.167 0.000 2.411 326 I HA 0.376 4.546 4.170 0.001 0.000 0.284 326 I C -0.986 175.057 176.117 -0.124 0.000 1.012 326 I CA -0.103 61.154 61.300 -0.071 0.000 1.119 326 I CB 1.193 39.142 38.000 -0.084 0.000 1.261 326 I HN 0.304 nan 8.210 nan 0.000 0.448 327 I N 5.665 126.231 120.570 -0.007 0.000 2.531 327 I HA 0.465 4.636 4.170 0.001 0.000 0.283 327 I C -1.230 174.913 176.117 0.042 0.000 1.083 327 I CA -0.204 61.093 61.300 -0.006 0.000 1.071 327 I CB 1.653 39.625 38.000 -0.047 0.000 1.210 327 I HN 0.486 nan 8.210 nan 0.000 0.450 328 D N 4.592 125.004 120.400 0.020 0.000 2.764 328 D HA 0.429 5.069 4.640 0.001 0.000 0.293 328 D C -1.292 175.021 176.300 0.021 0.000 1.287 328 D CA -0.404 53.609 54.000 0.023 0.000 0.768 328 D CB 1.826 42.635 40.800 0.016 0.000 1.288 328 D HN 0.209 nan 8.370 nan 0.000 0.426 329 L N 1.504 122.744 121.223 0.029 0.000 2.418 329 L HA 0.250 4.591 4.340 0.001 0.000 0.265 329 L C 0.887 177.801 176.870 0.075 0.000 1.143 329 L CA -0.643 54.230 54.840 0.054 0.000 0.809 329 L CB 0.619 42.710 42.059 0.052 0.000 1.124 329 L HN 0.440 nan 8.230 nan 0.000 0.456 330 H N 4.721 123.796 119.070 0.010 0.000 2.928 330 H HA 0.023 4.580 4.556 0.001 0.000 0.338 330 H C -1.736 173.584 175.328 -0.013 0.000 1.047 330 H CA -1.482 54.574 56.048 0.012 0.000 1.435 330 H CB 1.396 31.196 29.762 0.063 0.000 1.428 330 H HN 0.349 nan 8.280 nan 0.000 0.590 331 P HA -0.116 nan 4.420 nan 0.000 0.222 331 P C 0.250 177.601 177.300 0.085 0.000 1.147 331 P CA 1.334 64.472 63.100 0.062 0.000 0.790 331 P CB 0.393 32.075 31.700 -0.030 0.000 0.780 332 E N -1.874 118.443 120.200 0.194 0.000 2.489 332 E HA 0.058 4.408 4.350 0.001 0.000 0.204 332 E C 0.058 176.229 176.600 -0.716 0.000 1.006 332 E CA 0.047 56.270 56.400 -0.295 0.000 0.936 332 E CB 0.173 29.608 29.700 -0.442 0.000 1.002 332 E HN 0.452 nan 8.360 nan 0.000 0.488 333 H N 0.143 119.195 119.070 -0.030 0.000 3.177 333 H HA 0.098 4.654 4.556 0.001 0.000 0.314 333 H C 0.505 175.827 175.328 -0.010 0.000 1.059 333 H CA -0.390 55.597 56.048 -0.101 0.000 1.515 333 H CB 1.538 31.127 29.762 -0.288 0.000 1.672 333 H HN 0.027 nan 8.280 nan 0.000 0.514 334 S N 1.668 117.416 115.700 0.080 0.000 2.547 334 S HA -0.158 4.312 4.470 0.001 0.000 0.235 334 S C 1.120 175.756 174.600 0.060 0.000 0.980 334 S CA 0.767 59.005 58.200 0.062 0.000 0.941 334 S CB -0.134 63.088 63.200 0.037 0.000 0.763 334 S HN 0.604 nan 8.310 nan 0.000 0.532 335 N N 0.847 119.587 118.700 0.068 0.000 2.268 335 N HA 0.143 4.883 4.740 0.001 0.000 0.204 335 N C -0.459 175.068 175.510 0.028 0.000 1.124 335 N CA -0.212 52.863 53.050 0.042 0.000 0.838 335 N CB 0.169 38.676 38.487 0.035 0.000 0.994 335 N HN 0.327 nan 8.380 nan 0.000 0.489 336 V N 0.778 120.721 119.914 0.049 0.000 2.531 336 V HA 0.427 4.547 4.120 0.001 0.000 0.301 336 V C -0.525 175.607 176.094 0.063 0.000 1.034 336 V CA -0.937 61.383 62.300 0.034 0.000 0.865 336 V CB 2.139 33.971 31.823 0.015 0.000 0.995 336 V HN -0.079 nan 8.190 nan 0.000 0.424 337 V N 5.564 125.495 119.914 0.028 0.000 2.513 337 V HA 0.565 4.686 4.120 0.001 0.000 0.299 337 V C -0.401 175.702 176.094 0.015 0.000 1.035 337 V CA -0.614 61.701 62.300 0.025 0.000 0.889 337 V CB 1.920 33.748 31.823 0.008 0.000 0.988 337 V HN 0.581 nan 8.190 nan 0.000 0.440 338 I N 3.483 124.061 120.570 0.014 0.000 2.404 338 I HA 0.739 4.910 4.170 0.001 0.000 0.293 338 I C 0.217 176.344 176.117 0.016 0.000 0.992 338 I CA -0.606 60.697 61.300 0.005 0.000 1.149 338 I CB 1.618 39.605 38.000 -0.021 0.000 1.315 338 I HN 0.739 nan 8.210 nan 0.000 0.446 339 A N 5.193 128.045 122.820 0.054 0.000 2.410 339 A HA 0.908 5.229 4.320 0.001 0.000 0.289 339 A C -0.418 177.272 177.584 0.177 0.000 1.200 339 A CA -0.300 51.816 52.037 0.132 0.000 0.751 339 A CB 1.138 20.254 19.000 0.192 0.000 1.161 339 A HN 0.931 nan 8.150 nan 0.000 0.459 340 A N 0.923 123.701 122.820 -0.070 0.000 2.588 340 A HA 0.838 5.158 4.320 0.001 0.000 0.290 340 A C 0.698 178.038 177.584 -0.407 0.000 1.136 340 A CA -0.035 51.951 52.037 -0.084 0.000 0.681 340 A CB 0.194 19.191 19.000 -0.006 0.000 1.282 340 A HN 2.571 nan 8.150 nan 0.000 0.421 341 G N -1.122 107.588 108.800 -0.150 0.000 2.338 341 G HA2 -0.221 3.739 3.960 0.001 0.000 0.296 341 G HA3 -0.221 3.739 3.960 0.001 0.000 0.296 341 G C 0.201 174.984 174.900 -0.193 0.000 1.040 341 G CA 0.763 45.797 45.100 -0.110 0.000 1.004 341 G HN 0.984 nan 8.290 nan 0.000 0.509 342 F N 0.909 120.827 119.950 -0.053 0.000 2.722 342 F HA 0.120 4.647 4.527 0.001 0.000 0.298 342 F C 2.026 177.817 175.800 -0.015 0.000 1.175 342 F CA 0.957 58.805 58.000 -0.253 0.000 1.462 342 F CB 0.064 38.744 39.000 -0.533 0.000 1.111 342 F HN 0.364 nan 8.300 nan 0.000 0.592 343 S N 0.300 116.094 115.700 0.155 0.000 3.486 343 S HA -0.204 4.267 4.470 0.001 0.000 0.371 343 S C 1.567 176.167 174.600 0.001 0.000 1.001 343 S CA 0.615 58.901 58.200 0.143 0.000 1.164 343 S CB -1.910 61.423 63.200 0.221 0.000 0.911 343 S HN 1.044 nan 8.310 nan 0.000 0.472 344 G N 0.587 109.237 108.800 -0.250 0.000 2.162 344 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 344 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 344 G C -0.074 174.669 174.900 -0.261 0.000 0.976 344 G CA 1.043 45.578 45.100 -0.942 0.000 0.655 344 G HN 1.573 nan 8.290 nan 0.000 0.533 345 H N -3.856 115.223 119.070 0.015 0.000 2.985 345 H HA 0.526 5.082 4.556 0.000 0.000 0.246 345 H C 1.593 177.206 175.328 0.475 0.000 1.181 345 H CA 0.505 56.673 56.048 0.201 0.000 0.972 345 H CB 0.193 30.116 29.762 0.269 0.000 2.016 345 H HN 0.314 nan 8.280 nan 0.000 0.672 346 G N -0.113 108.760 108.800 0.121 0.000 2.838 346 G HA2 -0.114 3.847 3.960 0.001 0.000 0.210 346 G HA3 -0.114 3.847 3.960 0.001 0.000 0.210 346 G C 0.960 175.830 174.900 -0.050 0.000 1.153 346 G CA -0.027 45.048 45.100 -0.042 0.000 0.778 346 G HN 0.376 nan 8.290 nan 0.000 0.539 347 F N 2.819 122.738 119.950 -0.051 0.000 2.126 347 F HA -0.124 4.404 4.527 0.001 0.000 0.299 347 F C 2.829 178.653 175.800 0.039 0.000 1.096 347 F CA 1.999 59.971 58.000 -0.047 0.000 1.255 347 F CB 0.134 39.097 39.000 -0.061 0.000 0.997 347 F HN 0.235 nan 8.300 nan 0.000 0.479 348 K N -0.916 119.498 120.400 0.024 0.000 2.211 348 K HA -0.213 4.107 4.320 0.001 0.000 0.204 348 K C 1.485 178.038 176.600 -0.078 0.000 1.047 348 K CA 1.974 58.227 56.287 -0.057 0.000 0.935 348 K CB -0.979 31.360 32.500 -0.269 0.000 0.728 348 K HN 0.322 nan 8.250 nan 0.000 0.452 349 F N 2.086 122.057 119.950 0.034 0.000 2.776 349 F HA 0.089 4.616 4.527 0.001 0.000 0.300 349 F C 2.409 178.068 175.800 -0.236 0.000 1.116 349 F CA 0.365 58.334 58.000 -0.052 0.000 1.375 349 F CB 0.121 39.133 39.000 0.020 0.000 1.109 349 F HN 0.113 nan 8.300 nan 0.000 0.585 350 S N 0.057 115.638 115.700 -0.198 0.000 2.387 350 S HA -0.281 4.189 4.470 0.001 0.000 0.230 350 S C 2.259 176.648 174.600 -0.352 0.000 1.035 350 S CA 1.612 59.595 58.200 -0.361 0.000 1.014 350 S CB -1.182 61.672 63.200 -0.577 0.000 0.836 350 S HN 0.458 nan 8.310 nan 0.000 0.466 351 S N 2.176 117.522 115.700 -0.591 0.000 2.356 351 S HA 0.040 4.510 4.470 0.001 0.000 0.223 351 S C 2.150 176.469 174.600 -0.468 0.000 1.032 351 S CA 1.004 58.721 58.200 -0.804 0.000 1.005 351 S CB -1.652 60.480 63.200 -1.781 0.000 0.867 351 S HN 0.691 nan 8.310 nan 0.000 0.449 352 G N 1.254 109.834 108.800 -0.367 0.000 2.402 352 G HA2 -0.082 3.878 3.960 0.001 0.000 0.216 352 G HA3 -0.082 3.878 3.960 0.001 0.000 0.216 352 G C 1.451 176.190 174.900 -0.268 0.000 1.162 352 G CA 0.899 45.857 45.100 -0.236 0.000 0.777 352 G HN 0.477 nan 8.290 nan 0.000 0.539 353 V N 1.591 121.368 119.914 -0.229 0.000 2.407 353 V HA -0.068 4.053 4.120 0.001 0.000 0.248 353 V C 3.113 179.074 176.094 -0.223 0.000 1.055 353 V CA 1.864 64.031 62.300 -0.222 0.000 1.049 353 V CB -0.937 30.750 31.823 -0.226 0.000 0.662 353 V HN 0.433 nan 8.190 nan 0.000 0.455 354 G N -0.573 108.074 108.800 -0.254 0.000 2.418 354 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 354 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 354 G C 1.531 176.316 174.900 -0.190 0.000 1.158 354 G CA 0.986 45.942 45.100 -0.240 0.000 0.771 354 G HN 0.586 nan 8.290 nan 0.000 0.545 355 E N -0.129 119.956 120.200 -0.192 0.000 2.072 355 E HA -0.085 4.266 4.350 0.001 0.000 0.191 355 E C 2.604 179.125 176.600 -0.132 0.000 0.985 355 E CA 0.953 57.274 56.400 -0.131 0.000 0.801 355 E CB -0.061 29.585 29.700 -0.090 0.000 0.750 355 E HN 0.245 nan 8.360 nan 0.000 0.452 356 V N 1.304 121.084 119.914 -0.224 0.000 2.358 356 V HA -0.253 3.867 4.120 0.001 0.000 0.246 356 V C 2.415 178.454 176.094 -0.092 0.000 1.047 356 V CA 1.440 63.631 62.300 -0.183 0.000 1.035 356 V CB -0.406 31.271 31.823 -0.243 0.000 0.658 356 V HN 0.346 nan 8.190 nan 0.000 0.452 357 L N -0.203 120.960 121.223 -0.100 0.000 2.083 357 L HA -0.153 4.187 4.340 0.001 0.000 0.209 357 L C 2.702 179.538 176.870 -0.057 0.000 1.083 357 L CA 1.754 56.553 54.840 -0.067 0.000 0.752 357 L CB -0.680 41.334 42.059 -0.076 0.000 0.899 357 L HN 0.384 nan 8.230 nan 0.000 0.433 358 S N -0.476 115.181 115.700 -0.072 0.000 2.368 358 S HA -0.227 4.244 4.470 0.001 0.000 0.225 358 S C 1.982 176.560 174.600 -0.036 0.000 1.030 358 S CA 1.400 59.563 58.200 -0.061 0.000 0.999 358 S CB -0.047 63.106 63.200 -0.078 0.000 0.844 358 S HN 0.443 nan 8.310 nan 0.000 0.459 359 Q N 0.211 119.995 119.800 -0.026 0.000 2.084 359 Q HA -0.012 4.328 4.340 0.001 0.000 0.202 359 Q C 2.325 178.326 176.000 0.001 0.000 0.978 359 Q CA 1.509 57.310 55.803 -0.002 0.000 0.844 359 Q CB -0.289 28.465 28.738 0.026 0.000 0.898 359 Q HN 0.512 nan 8.270 nan 0.000 0.426 360 L N 0.018 121.240 121.223 -0.002 0.000 2.046 360 L HA -0.178 4.163 4.340 0.001 0.000 0.208 360 L C 2.465 179.337 176.870 0.004 0.000 1.077 360 L CA 0.974 55.817 54.840 0.005 0.000 0.747 360 L CB -0.522 41.540 42.059 0.004 0.000 0.896 360 L HN 0.226 nan 8.230 nan 0.000 0.432 361 A N -0.172 122.645 122.820 -0.005 0.000 1.929 361 A HA -0.093 4.227 4.320 0.001 0.000 0.216 361 A C 2.180 179.765 177.584 0.001 0.000 1.176 361 A CA 1.200 53.236 52.037 -0.003 0.000 0.628 361 A CB -0.449 18.543 19.000 -0.014 0.000 0.816 361 A HN 0.369 nan 8.150 nan 0.000 0.444 362 L N -0.838 120.383 121.223 -0.003 0.000 2.209 362 L HA -0.016 4.324 4.340 0.001 0.000 0.207 362 L C 2.384 179.257 176.870 0.005 0.000 1.094 362 L CA 1.626 56.466 54.840 -0.000 0.000 0.790 362 L CB -0.133 41.922 42.059 -0.008 0.000 0.932 362 L HN 0.624 nan 8.230 nan 0.000 0.447 363 T N -5.691 108.867 114.554 0.006 0.000 3.016 363 T HA 0.285 4.635 4.350 0.001 0.000 0.271 363 T C 1.362 176.069 174.700 0.011 0.000 0.968 363 T CA 0.475 62.580 62.100 0.008 0.000 0.891 363 T CB 1.043 69.915 68.868 0.007 0.000 1.149 363 T HN 0.314 nan 8.240 nan 0.000 0.524 364 G N 1.537 110.345 108.800 0.013 0.000 2.184 364 G HA2 -0.237 3.723 3.960 0.001 0.000 0.264 364 G HA3 -0.237 3.723 3.960 0.001 0.000 0.264 364 G C -0.071 174.838 174.900 0.016 0.000 0.975 364 G CA 0.658 45.768 45.100 0.016 0.000 0.642 364 G HN 0.774 nan 8.290 nan 0.000 0.536 365 K N -1.433 118.977 120.400 0.016 0.000 2.469 365 K HA 0.777 5.098 4.320 0.001 0.000 0.268 365 K C -0.911 175.707 176.600 0.030 0.000 1.027 365 K CA -0.333 55.966 56.287 0.020 0.000 0.893 365 K CB 2.084 34.593 32.500 0.015 0.000 1.460 365 K HN 0.178 nan 8.250 nan 0.000 0.449 366 T N -0.347 114.234 114.554 0.044 0.000 2.894 366 T HA 0.113 4.464 4.350 0.001 0.000 0.309 366 T C -0.058 174.692 174.700 0.084 0.000 1.208 366 T CA -0.592 61.558 62.100 0.082 0.000 1.016 366 T CB 1.451 70.382 68.868 0.105 0.000 1.192 366 T HN 0.744 nan 8.240 nan 0.000 0.491 367 E N 1.274 121.530 120.200 0.093 0.000 2.285 367 E HA -0.021 4.330 4.350 0.001 0.000 0.194 367 E C -0.203 176.366 176.600 -0.052 0.000 0.997 367 E CA 0.524 56.917 56.400 -0.012 0.000 0.845 367 E CB -0.233 29.416 29.700 -0.085 0.000 0.782 367 E HN 0.648 nan 8.360 nan 0.000 0.491 368 H N 1.135 120.204 119.070 -0.002 0.000 2.615 368 H HA 0.154 4.710 4.556 0.000 0.000 0.363 368 H C -0.457 174.870 175.328 -0.002 0.000 1.148 368 H CA -0.190 55.860 56.048 0.004 0.000 1.401 368 H CB 0.679 30.453 29.762 0.019 0.000 1.461 368 H HN 0.001 nan 8.280 nan 0.000 0.588 369 D N 2.469 122.928 120.400 0.098 0.000 2.365 369 D HA 0.043 4.683 4.640 0.001 0.000 0.237 369 D C 0.397 176.705 176.300 0.013 0.000 1.190 369 D CA -0.343 53.668 54.000 0.019 0.000 0.867 369 D CB 0.140 40.919 40.800 -0.034 0.000 1.050 369 D HN 0.641 nan 8.370 nan 0.000 0.491 370 I N 1.030 121.615 120.570 0.024 0.000 3.856 370 I HA 0.132 4.302 4.170 0.001 0.000 0.330 370 I C 1.401 177.467 176.117 -0.085 0.000 1.546 370 I CA -0.486 60.852 61.300 0.063 0.000 1.132 370 I CB 0.168 38.291 38.000 0.205 0.000 1.157 370 I HN 0.129 nan 8.210 nan 0.000 0.440 371 S N 2.692 118.295 115.700 -0.162 0.000 2.383 371 S HA -0.224 4.246 4.470 0.001 0.000 0.229 371 S C 1.953 176.374 174.600 -0.299 0.000 1.030 371 S CA 1.487 59.580 58.200 -0.178 0.000 1.002 371 S CB -0.886 62.222 63.200 -0.152 0.000 0.829 371 S HN 0.787 nan 8.310 nan 0.000 0.467 372 I N -2.685 117.544 120.570 -0.567 0.000 2.916 372 I HA 0.109 4.279 4.170 0.001 0.000 0.267 372 I C 0.823 176.503 176.117 -0.729 0.000 1.263 372 I CA 0.977 61.823 61.300 -0.756 0.000 1.471 372 I CB -0.595 36.730 38.000 -1.126 0.000 1.089 372 I HN 0.097 nan 8.210 nan 0.000 0.468 373 F N 1.187 121.017 119.950 -0.200 0.000 2.647 373 F HA 0.342 4.870 4.527 0.001 0.000 0.300 373 F C 1.389 177.137 175.800 -0.088 0.000 1.106 373 F CA -0.877 57.042 58.000 -0.136 0.000 1.313 373 F CB -0.666 38.266 39.000 -0.113 0.000 1.007 373 F HN -0.071 nan 8.300 nan 0.000 0.536 374 S N 1.219 116.925 115.700 0.011 0.000 2.552 374 S HA 0.019 4.489 4.470 0.001 0.000 0.289 374 S C 1.476 176.079 174.600 0.004 0.000 1.304 374 S CA -0.300 57.900 58.200 0.001 0.000 1.063 374 S CB 0.314 63.491 63.200 -0.038 0.000 0.848 374 S HN 0.464 nan 8.310 nan 0.000 0.499 375 I N 4.233 124.800 120.570 -0.005 0.000 3.111 375 I HA -0.026 4.144 4.170 0.001 0.000 0.272 375 I C 1.067 177.165 176.117 -0.032 0.000 1.268 375 I CA 0.891 62.177 61.300 -0.024 0.000 1.467 375 I CB -0.138 37.832 38.000 -0.051 0.000 1.087 375 I HN 0.725 nan 8.210 nan 0.000 0.467 376 N N 0.522 119.206 118.700 -0.027 0.000 2.280 376 N HA 0.041 4.781 4.740 0.001 0.000 0.192 376 N C 0.009 175.504 175.510 -0.024 0.000 1.109 376 N CA -0.345 52.688 53.050 -0.027 0.000 0.855 376 N CB 0.195 38.666 38.487 -0.026 0.000 0.974 376 N HN 0.307 nan 8.380 nan 0.000 0.482 377 R N 1.659 122.146 120.500 -0.022 0.000 2.590 377 R HA 0.134 4.474 4.340 0.001 0.000 0.274 377 R C -1.818 174.475 176.300 -0.012 0.000 1.061 377 R CA -0.994 55.093 56.100 -0.022 0.000 1.081 377 R CB 0.044 30.329 30.300 -0.025 0.000 0.984 377 R HN -0.044 nan 8.270 nan 0.000 0.448 378 P HA -0.193 nan 4.420 nan 0.000 0.218 378 P C 1.014 178.315 177.300 0.001 0.000 1.149 378 P CA 1.670 64.767 63.100 -0.006 0.000 0.817 378 P CB 0.022 31.717 31.700 -0.008 0.000 0.785 379 A N -0.598 122.226 122.820 0.008 0.000 2.125 379 A HA -0.114 4.207 4.320 0.001 0.000 0.219 379 A C 2.143 179.739 177.584 0.019 0.000 1.156 379 A CA 0.956 53.004 52.037 0.018 0.000 0.671 379 A CB -1.364 17.658 19.000 0.036 0.000 0.794 379 A HN 0.154 nan 8.150 nan 0.000 0.459 380 L N -1.522 119.711 121.223 0.016 0.000 2.131 380 L HA 0.122 4.463 4.340 0.001 0.000 0.206 380 L C 1.201 178.075 176.870 0.006 0.000 1.087 380 L CA 1.665 56.514 54.840 0.015 0.000 0.767 380 L CB -0.235 41.831 42.059 0.012 0.000 0.917 380 L HN 0.474 nan 8.230 nan 0.000 0.441 381 K N 0.647 121.048 120.400 0.002 0.000 3.200 381 K HA -0.177 4.144 4.320 0.001 0.000 0.272 381 K C -0.078 176.519 176.600 -0.006 0.000 1.150 381 K CA 0.354 56.640 56.287 -0.001 0.000 0.801 381 K CB -0.946 31.555 32.500 0.002 0.000 1.269 381 K HN 0.365 nan 8.250 nan 0.000 0.500 382 E N 1.076 121.270 120.200 -0.011 0.000 2.383 382 E HA 0.252 4.602 4.350 0.001 0.000 0.264 382 E C -0.642 175.946 176.600 -0.020 0.000 1.050 382 E CA 0.442 56.829 56.400 -0.021 0.000 0.896 382 E CB 1.553 31.233 29.700 -0.033 0.000 0.982 382 E HN 0.297 nan 8.360 nan 0.000 0.424 383 S N 2.695 118.381 115.700 -0.022 0.000 2.643 383 S HA 0.615 5.085 4.470 0.001 0.000 0.270 383 S C -1.770 172.822 174.600 -0.013 0.000 1.166 383 S CA -0.714 57.477 58.200 -0.014 0.000 0.815 383 S CB 0.653 63.850 63.200 -0.004 0.000 1.139 383 S HN 0.271 nan 8.310 nan 0.000 0.472 384 L N 2.217 123.441 121.223 0.001 0.000 2.323 384 L HA 0.668 5.009 4.340 0.001 0.000 0.265 384 L C 0.068 176.954 176.870 0.026 0.000 1.012 384 L CA -0.433 54.418 54.840 0.018 0.000 0.820 384 L CB 1.596 43.672 42.059 0.028 0.000 1.334 384 L HN 0.699 nan 8.230 nan 0.000 0.427 385 Q N 0.000 119.824 119.800 0.039 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.765 28.738 0.046 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481