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 3lbm_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGV DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 T N 0.853 115.423 114.554 0.027 0.000 3.040 3 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 3 T C 0.304 175.029 174.700 0.041 0.000 1.005 3 T CA 0.126 62.246 62.100 0.034 0.000 0.906 3 T CB -0.276 68.609 68.868 0.028 0.000 1.082 3 T HN 0.381 nan 8.240 nan 0.000 0.531 4 N N 2.013 120.737 118.700 0.040 0.000 2.452 4 N HA 0.141 4.881 4.740 -0.000 0.000 0.266 4 N C 0.702 176.253 175.510 0.067 0.000 1.175 4 N CA 0.092 53.168 53.050 0.043 0.000 0.945 4 N CB 0.348 38.856 38.487 0.035 0.000 1.063 4 N HN 0.223 nan 8.380 nan 0.000 0.472 5 L N 2.299 123.568 121.223 0.077 0.000 2.592 5 L HA 0.216 4.556 4.340 -0.000 0.000 0.227 5 L C 0.754 177.717 176.870 0.154 0.000 1.127 5 L CA -0.033 54.894 54.840 0.145 0.000 0.884 5 L CB -0.082 42.081 42.059 0.173 0.000 1.065 5 L HN 0.396 nan 8.230 nan 0.000 0.457 6 R N 0.735 121.267 120.500 0.054 0.000 2.590 6 R HA 0.449 4.789 4.340 -0.000 0.000 0.274 6 R C 0.379 176.755 176.300 0.127 0.000 1.061 6 R CA 0.609 56.723 56.100 0.022 0.000 1.081 6 R CB 0.493 30.784 30.300 -0.015 0.000 0.984 6 R HN 0.187 nan 8.270 nan 0.000 0.448 7 G N 0.188 109.100 108.800 0.186 0.000 2.362 7 G HA2 0.029 3.989 3.960 -0.000 0.000 0.288 7 G HA3 0.029 3.989 3.960 -0.000 0.000 0.288 7 G C -1.700 173.380 174.900 0.301 0.000 1.305 7 G CA -1.018 44.210 45.100 0.214 0.000 0.910 7 G HN 0.386 nan 8.290 nan 0.000 0.518 8 V N 1.398 121.447 119.914 0.225 0.000 2.311 8 V HA 0.643 4.763 4.120 -0.000 0.000 0.275 8 V C 0.308 176.526 176.094 0.206 0.000 1.022 8 V CA 0.006 62.430 62.300 0.206 0.000 0.830 8 V CB 0.868 32.701 31.823 0.017 0.000 1.012 8 V HN 0.594 nan 8.190 nan 0.000 0.452 9 M N 4.304 124.061 119.600 0.262 0.000 2.190 9 M HA 0.625 5.105 4.480 -0.000 0.000 0.312 9 M C 0.049 176.391 176.300 0.070 0.000 0.990 9 M CA -0.452 54.927 55.300 0.131 0.000 0.927 9 M CB 2.086 34.696 32.600 0.017 0.000 1.571 9 M HN 0.612 nan 8.290 nan 0.000 0.427 10 A N 2.562 125.437 122.820 0.091 0.000 2.440 10 A HA 0.655 4.975 4.320 -0.000 0.000 0.251 10 A C 0.314 177.829 177.584 -0.116 0.000 1.089 10 A CA -0.442 51.570 52.037 -0.041 0.000 0.779 10 A CB 0.233 19.268 19.000 0.058 0.000 1.022 10 A HN 0.903 nan 8.150 nan 0.000 0.492 11 A N 2.800 125.476 122.820 -0.239 0.000 2.376 11 A HA 0.479 4.799 4.320 -0.000 0.000 0.298 11 A C 0.026 177.545 177.584 -0.108 0.000 1.271 11 A CA -0.330 51.629 52.037 -0.130 0.000 0.926 11 A CB -0.438 18.432 19.000 -0.216 0.000 1.141 11 A HN 1.071 nan 8.150 nan 0.000 0.539 12 L N 3.438 124.623 121.223 -0.064 0.000 2.416 12 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 12 L C -0.024 176.751 176.870 -0.159 0.000 1.161 12 L CA 0.345 55.135 54.840 -0.084 0.000 0.845 12 L CB 0.374 42.402 42.059 -0.052 0.000 1.119 12 L HN 0.631 nan 8.230 nan 0.000 0.464 13 L N 3.655 124.774 121.223 -0.173 0.000 2.439 13 L HA 0.384 4.724 4.340 -0.000 0.000 0.261 13 L C 0.314 177.019 176.870 -0.275 0.000 1.153 13 L CA -0.284 54.402 54.840 -0.257 0.000 0.808 13 L CB 0.859 42.790 42.059 -0.213 0.000 1.126 13 L HN 0.564 nan 8.230 nan 0.000 0.460 14 T N 2.166 116.487 114.554 -0.389 0.000 2.821 14 T HA 0.349 4.699 4.350 -0.000 0.000 0.307 14 T C -2.483 171.721 174.700 -0.828 0.000 1.034 14 T CA -1.217 60.566 62.100 -0.529 0.000 0.953 14 T CB 1.244 69.779 68.868 -0.555 0.000 0.968 14 T HN 0.230 nan 8.240 nan 0.000 0.462 15 P HA 0.399 nan 4.420 nan 0.000 0.276 15 P C -0.880 176.100 177.300 -0.533 0.000 1.230 15 P CA -0.351 62.478 63.100 -0.451 0.000 0.776 15 P CB 0.379 31.946 31.700 -0.223 0.000 0.888 16 F N 1.230 121.157 119.950 -0.039 0.000 2.556 16 F HA 0.355 4.882 4.527 0.000 0.000 0.327 16 F C 0.979 176.763 175.800 -0.027 0.000 1.059 16 F CA -0.667 57.316 58.000 -0.027 0.000 0.953 16 F CB 0.758 39.747 39.000 -0.018 0.000 1.227 16 F HN 0.273 nan 8.300 nan 0.000 0.478 17 D N -0.259 120.260 120.400 0.199 0.000 2.478 17 D HA 0.152 4.792 4.640 -0.000 0.000 0.274 17 D C 0.892 177.238 176.300 0.077 0.000 1.234 17 D CA -0.367 53.690 54.000 0.095 0.000 1.069 17 D CB 0.173 41.012 40.800 0.066 0.000 1.113 17 D HN 0.426 nan 8.370 nan 0.000 0.571 18 Q N -1.459 118.364 119.800 0.038 0.000 2.291 18 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 18 Q C 1.254 177.263 176.000 0.015 0.000 0.976 18 Q CA 1.667 57.483 55.803 0.022 0.000 0.875 18 Q CB -0.135 28.610 28.738 0.011 0.000 0.927 18 Q HN 0.439 nan 8.270 nan 0.000 0.450 19 Q N -0.329 119.481 119.800 0.016 0.000 2.320 19 Q HA 0.161 4.501 4.340 -0.000 0.000 0.201 19 Q C -0.357 175.628 176.000 -0.026 0.000 0.910 19 Q CA 0.201 56.004 55.803 -0.002 0.000 0.946 19 Q CB 0.637 29.377 28.738 0.003 0.000 1.062 19 Q HN 0.254 nan 8.270 nan 0.000 0.503 20 Q N -2.590 117.196 119.800 -0.024 0.000 2.465 20 Q HA -0.202 4.138 4.340 -0.000 0.000 0.248 20 Q C -0.407 175.494 176.000 -0.165 0.000 0.819 20 Q CA 0.904 56.616 55.803 -0.151 0.000 1.219 20 Q CB -2.128 26.477 28.738 -0.221 0.000 1.472 20 Q HN 0.417 nan 8.270 nan 0.000 0.630 21 A N 0.636 123.474 122.820 0.030 0.000 2.279 21 A HA 0.613 4.933 4.320 -0.000 0.000 0.303 21 A C 0.208 177.966 177.584 0.290 0.000 1.108 21 A CA -0.478 51.620 52.037 0.102 0.000 0.830 21 A CB 0.571 19.607 19.000 0.059 0.000 1.106 21 A HN 0.252 nan 8.150 nan 0.000 0.493 22 L N 0.906 122.297 121.223 0.281 0.000 2.578 22 L HA 0.097 4.437 4.340 -0.000 0.000 0.279 22 L C -0.109 176.818 176.870 0.096 0.000 1.227 22 L CA 0.512 55.477 54.840 0.208 0.000 0.900 22 L CB 0.127 42.245 42.059 0.098 0.000 1.144 22 L HN 0.642 nan 8.230 nan 0.000 0.496 23 D N 4.276 124.696 120.400 0.033 0.000 2.456 23 D HA 0.133 4.773 4.640 -0.000 0.000 0.219 23 D C 0.731 177.014 176.300 -0.027 0.000 1.126 23 D CA -0.177 53.827 54.000 0.006 0.000 0.890 23 D CB 0.728 41.524 40.800 -0.007 0.000 1.025 23 D HN 0.625 nan 8.370 nan 0.000 0.511 24 K N 2.036 122.427 120.400 -0.015 0.000 2.097 24 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 24 K C 1.817 178.401 176.600 -0.027 0.000 1.049 24 K CA 1.275 57.547 56.287 -0.025 0.000 0.933 24 K CB 0.082 32.572 32.500 -0.017 0.000 0.717 24 K HN 0.389 nan 8.250 nan 0.000 0.442 25 A N 1.077 123.886 122.820 -0.018 0.000 1.930 25 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 25 A C 2.199 179.770 177.584 -0.023 0.000 1.175 25 A CA 1.642 53.669 52.037 -0.016 0.000 0.627 25 A CB -0.406 18.589 19.000 -0.008 0.000 0.815 25 A HN 0.154 nan 8.150 nan 0.000 0.443 26 S N -0.639 115.042 115.700 -0.031 0.000 2.406 26 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 26 S C 1.824 176.390 174.600 -0.058 0.000 1.020 26 S CA 1.191 59.364 58.200 -0.045 0.000 0.965 26 S CB -0.327 62.841 63.200 -0.054 0.000 0.798 26 S HN 0.509 nan 8.310 nan 0.000 0.488 27 L N 2.279 123.461 121.223 -0.068 0.000 2.017 27 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 27 L C 2.172 179.019 176.870 -0.039 0.000 1.073 27 L CA 1.733 56.529 54.840 -0.072 0.000 0.745 27 L CB -0.459 41.550 42.059 -0.084 0.000 0.894 27 L HN 0.107 nan 8.230 nan 0.000 0.432 28 R N -0.781 119.701 120.500 -0.030 0.000 2.081 28 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 28 R C 2.394 178.697 176.300 0.006 0.000 1.131 28 R CA 1.619 57.710 56.100 -0.015 0.000 0.960 28 R CB -0.394 29.897 30.300 -0.016 0.000 0.856 28 R HN 0.394 nan 8.270 nan 0.000 0.436 29 R N 0.378 120.880 120.500 0.003 0.000 2.096 29 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 29 R C 2.272 178.611 176.300 0.063 0.000 1.127 29 R CA 1.066 57.180 56.100 0.024 0.000 0.968 29 R CB -0.367 29.928 30.300 -0.007 0.000 0.861 29 R HN 0.118 nan 8.270 nan 0.000 0.440 30 L N 0.558 121.801 121.223 0.034 0.000 2.093 30 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 30 L C 2.004 178.947 176.870 0.121 0.000 1.085 30 L CA 1.417 56.306 54.840 0.082 0.000 0.755 30 L CB -0.207 41.857 42.059 0.008 0.000 0.904 30 L HN -0.115 nan 8.230 nan 0.000 0.435 31 V N -0.401 119.547 119.914 0.057 0.000 2.295 31 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 31 V C 2.674 178.806 176.094 0.063 0.000 1.049 31 V CA 1.737 64.064 62.300 0.044 0.000 1.024 31 V CB -0.679 31.148 31.823 0.006 0.000 0.648 31 V HN 0.502 nan 8.190 nan 0.000 0.447 32 Q N -1.094 118.748 119.800 0.071 0.000 2.124 32 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 32 Q C 2.047 178.114 176.000 0.112 0.000 0.977 32 Q CA 1.657 57.503 55.803 0.072 0.000 0.850 32 Q CB -0.624 28.152 28.738 0.064 0.000 0.901 32 Q HN 0.668 nan 8.270 nan 0.000 0.429 33 F N 2.183 122.144 119.950 0.017 0.000 2.102 33 F HA -0.167 4.360 4.527 0.000 0.000 0.298 33 F C 1.841 177.679 175.800 0.063 0.000 1.105 33 F CA 1.214 59.237 58.000 0.039 0.000 1.239 33 F CB -0.231 38.794 39.000 0.042 0.000 0.991 33 F HN 0.100 nan 8.300 nan 0.000 0.474 34 N N 0.793 119.525 118.700 0.053 0.000 2.120 34 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 34 N C 2.129 177.612 175.510 -0.046 0.000 1.024 34 N CA 1.879 54.918 53.050 -0.019 0.000 0.852 34 N CB -0.373 38.152 38.487 0.063 0.000 1.003 34 N HN 0.358 nan 8.380 nan 0.000 0.424 35 I N 1.611 122.170 120.570 -0.018 0.000 2.226 35 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 35 I C 2.254 178.342 176.117 -0.049 0.000 1.100 35 I CA 0.970 62.258 61.300 -0.021 0.000 1.374 35 I CB -0.163 37.831 38.000 -0.010 0.000 1.057 35 I HN 0.100 nan 8.210 nan 0.000 0.413 36 Q N 0.714 120.465 119.800 -0.082 0.000 2.224 36 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 36 Q C 1.971 177.883 176.000 -0.148 0.000 0.970 36 Q CA 1.270 57.008 55.803 -0.107 0.000 0.865 36 Q CB -0.325 28.348 28.738 -0.108 0.000 0.922 36 Q HN 0.721 nan 8.270 nan 0.000 0.445 37 Q N -0.887 118.798 119.800 -0.191 0.000 2.444 37 Q HA 0.206 4.546 4.340 -0.000 0.000 0.206 37 Q C 0.604 176.610 176.000 0.009 0.000 0.948 37 Q CA 0.644 56.390 55.803 -0.096 0.000 0.946 37 Q CB 0.171 28.898 28.738 -0.019 0.000 1.027 37 Q HN 0.267 nan 8.270 nan 0.000 0.513 38 G N 1.286 110.078 108.800 -0.014 0.000 2.132 38 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.228 38 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.228 38 G C -0.083 174.834 174.900 0.029 0.000 1.000 38 G CA 0.011 45.119 45.100 0.012 0.000 0.693 38 G HN 0.420 nan 8.290 nan 0.000 0.515 39 I N 0.731 121.316 120.570 0.026 0.000 2.836 39 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 39 I C 1.209 177.354 176.117 0.046 0.000 1.174 39 I CA 0.038 61.363 61.300 0.043 0.000 1.405 39 I CB 0.635 38.665 38.000 0.051 0.000 1.385 39 I HN 0.132 nan 8.210 nan 0.000 0.594 40 D N 4.394 124.833 120.400 0.065 0.000 2.289 40 D HA 0.195 4.835 4.640 -0.000 0.000 0.207 40 D C 0.515 176.855 176.300 0.067 0.000 0.966 40 D CA 0.934 54.975 54.000 0.069 0.000 0.868 40 D CB 0.334 41.191 40.800 0.095 0.000 0.943 40 D HN 0.665 nan 8.370 nan 0.000 0.514 41 G N -0.579 108.263 108.800 0.070 0.000 2.441 41 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 41 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 41 G C -1.953 172.982 174.900 0.058 0.000 1.393 41 G CA -0.805 44.330 45.100 0.058 0.000 0.796 41 G HN 0.017 nan 8.290 nan 0.000 0.494 42 L N 0.013 121.269 121.223 0.054 0.000 2.381 42 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 42 L C -1.370 175.565 176.870 0.108 0.000 0.997 42 L CA -1.009 53.869 54.840 0.063 0.000 0.818 42 L CB 2.566 44.651 42.059 0.045 0.000 1.310 42 L HN 0.636 nan 8.230 nan 0.000 0.416 43 Y N 3.028 123.286 120.300 -0.070 0.000 2.369 43 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 43 Y C -0.780 175.086 175.900 -0.057 0.000 0.961 43 Y CA -0.594 57.450 58.100 -0.092 0.000 1.186 43 Y CB 1.228 39.549 38.460 -0.231 0.000 1.139 43 Y HN 0.216 nan 8.280 nan 0.000 0.494 44 V N 5.325 125.109 119.914 -0.215 0.000 2.513 44 V HA 0.601 4.721 4.120 -0.000 0.000 0.299 44 V C 0.627 176.582 176.094 -0.232 0.000 1.035 44 V CA -0.235 61.984 62.300 -0.135 0.000 0.889 44 V CB 1.218 33.071 31.823 0.051 0.000 0.988 44 V HN 1.018 nan 8.190 nan 0.000 0.440 45 G N 3.139 111.839 108.800 -0.165 0.000 2.136 45 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.242 45 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.242 45 G C 0.466 175.328 174.900 -0.063 0.000 0.989 45 G CA 0.165 45.182 45.100 -0.138 0.000 0.682 45 G HN 1.326 nan 8.290 nan 0.000 0.522 46 G N -0.487 108.240 108.800 -0.121 0.000 2.509 46 G HA2 0.570 4.530 3.960 -0.000 0.000 0.269 46 G HA3 0.570 4.530 3.960 -0.000 0.000 0.269 46 G C 1.340 176.152 174.900 -0.147 0.000 1.416 46 G CA 0.959 45.975 45.100 -0.140 0.000 1.052 46 G HN 0.659 nan 8.290 nan 0.000 0.542 47 S N -0.619 115.112 115.700 0.051 0.000 2.365 47 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 47 S C 2.453 176.984 174.600 -0.115 0.000 1.039 47 S CA 2.097 60.399 58.200 0.169 0.000 1.033 47 S CB -0.603 62.809 63.200 0.353 0.000 0.887 47 S HN 0.595 nan 8.310 nan 0.000 0.447 48 T N 1.261 115.650 114.554 -0.276 0.000 2.881 48 T HA -0.010 4.340 4.350 -0.000 0.000 0.270 48 T C 1.776 176.020 174.700 -0.761 0.000 1.068 48 T CA 1.184 62.772 62.100 -0.853 0.000 1.131 48 T CB -0.493 68.134 68.868 -0.402 0.000 0.871 48 T HN 0.567 nan 8.240 nan 0.000 0.479 49 G N 0.410 108.970 108.800 -0.399 0.000 3.026 49 G HA2 0.103 4.063 3.960 -0.000 0.000 0.208 49 G HA3 0.103 4.063 3.960 -0.000 0.000 0.208 49 G C 0.219 174.983 174.900 -0.228 0.000 1.169 49 G CA -0.120 44.796 45.100 -0.307 0.000 0.788 49 G HN 0.575 nan 8.290 nan 0.000 0.533 50 E N -1.674 118.395 120.200 -0.218 0.000 2.637 50 E HA -0.285 4.065 4.350 -0.000 0.000 0.265 50 E C 1.691 178.294 176.600 0.004 0.000 1.073 50 E CA 0.076 56.492 56.400 0.026 0.000 0.778 50 E CB -1.392 28.434 29.700 0.209 0.000 1.362 50 E HN 0.511 nan 8.360 nan 0.000 0.413 51 A N -0.235 122.453 122.820 -0.220 0.000 1.972 51 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 51 A C 1.426 178.826 177.584 -0.306 0.000 1.169 51 A CA 1.420 53.255 52.037 -0.336 0.000 0.635 51 A CB -0.372 18.278 19.000 -0.583 0.000 0.810 51 A HN 0.310 nan 8.150 nan 0.000 0.446 52 F N -0.476 119.589 119.950 0.193 0.000 2.802 52 F HA 0.107 4.633 4.527 -0.000 0.000 0.300 52 F C 1.459 177.353 175.800 0.157 0.000 1.168 52 F CA 0.673 58.792 58.000 0.200 0.000 1.433 52 F CB -0.092 39.045 39.000 0.229 0.000 1.115 52 F HN 0.137 nan 8.300 nan 0.000 0.582 53 V N -3.111 116.937 119.914 0.224 0.000 3.070 53 V HA 0.349 4.469 4.120 -0.000 0.000 0.345 53 V C -0.019 176.133 176.094 0.097 0.000 1.403 53 V CA -0.333 62.062 62.300 0.158 0.000 1.155 53 V CB -0.748 31.174 31.823 0.165 0.000 1.140 53 V HN 0.129 nan 8.190 nan 0.000 0.505 54 Q N 1.226 121.082 119.800 0.092 0.000 2.351 54 Q HA 0.659 4.999 4.340 -0.000 0.000 0.273 54 Q C 0.066 176.099 176.000 0.056 0.000 1.077 54 Q CA -0.310 55.534 55.803 0.068 0.000 0.843 54 Q CB 2.506 31.285 28.738 0.069 0.000 1.367 54 Q HN 0.629 nan 8.270 nan 0.000 0.449 55 S N 0.382 116.108 115.700 0.043 0.000 2.655 55 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 55 S C 1.141 175.758 174.600 0.028 0.000 1.240 55 S CA -0.634 57.588 58.200 0.036 0.000 0.986 55 S CB 0.418 63.634 63.200 0.026 0.000 0.985 55 S HN 0.669 nan 8.310 nan 0.000 0.562 56 L N 1.163 122.400 121.223 0.023 0.000 2.046 56 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 56 L C 3.077 179.954 176.870 0.013 0.000 1.077 56 L CA 1.701 56.548 54.840 0.011 0.000 0.747 56 L CB -1.070 40.991 42.059 0.004 0.000 0.896 56 L HN 0.971 nan 8.230 nan 0.000 0.432 57 S N -0.642 115.070 115.700 0.019 0.000 2.382 57 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 57 S C 1.689 176.306 174.600 0.028 0.000 1.027 57 S CA 1.210 59.425 58.200 0.025 0.000 0.991 57 S CB -0.371 62.843 63.200 0.023 0.000 0.823 57 S HN 0.474 nan 8.310 nan 0.000 0.469 58 E N 1.214 121.431 120.200 0.028 0.000 2.106 58 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 58 E C 2.489 179.103 176.600 0.022 0.000 0.984 58 E CA 0.760 57.182 56.400 0.036 0.000 0.806 58 E CB -0.097 29.637 29.700 0.057 0.000 0.750 58 E HN 0.530 nan 8.360 nan 0.000 0.458 59 R N 0.867 121.372 120.500 0.008 0.000 2.081 59 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 59 R C 2.193 178.485 176.300 -0.013 0.000 1.131 59 R CA 1.323 57.410 56.100 -0.020 0.000 0.960 59 R CB -0.148 30.125 30.300 -0.044 0.000 0.856 59 R HN 0.207 nan 8.270 nan 0.000 0.436 60 E N 0.569 120.783 120.200 0.024 0.000 2.110 60 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 60 E C 2.078 178.706 176.600 0.047 0.000 0.988 60 E CA 1.032 57.492 56.400 0.101 0.000 0.804 60 E CB -0.029 29.761 29.700 0.150 0.000 0.745 60 E HN 0.356 nan 8.360 nan 0.000 0.458 61 Q N 0.762 120.567 119.800 0.008 0.000 2.084 61 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 61 Q C 2.210 178.171 176.000 -0.066 0.000 0.978 61 Q CA 1.404 57.185 55.803 -0.036 0.000 0.844 61 Q CB 0.135 28.868 28.738 -0.009 0.000 0.898 61 Q HN 0.135 nan 8.270 nan 0.000 0.426 62 V N 0.983 120.873 119.914 -0.040 0.000 2.358 62 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 62 V C 2.327 178.406 176.094 -0.025 0.000 1.047 62 V CA 1.477 63.751 62.300 -0.044 0.000 1.035 62 V CB -0.485 31.309 31.823 -0.049 0.000 0.658 62 V HN 0.399 nan 8.190 nan 0.000 0.452 63 L N -0.145 121.068 121.223 -0.017 0.000 2.042 63 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 63 L C 2.583 179.478 176.870 0.042 0.000 1.076 63 L CA 2.152 57.044 54.840 0.088 0.000 0.749 63 L CB -0.617 41.440 42.059 -0.004 0.000 0.893 63 L HN 0.430 nan 8.230 nan 0.000 0.432 64 E N 0.767 120.727 120.200 -0.400 0.000 2.077 64 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 64 E C 2.305 178.727 176.600 -0.296 0.000 0.989 64 E CA 1.202 57.150 56.400 -0.753 0.000 0.800 64 E CB -0.005 29.162 29.700 -0.888 0.000 0.746 64 E HN 0.460 nan 8.360 nan 0.000 0.452 65 I N 0.257 120.725 120.570 -0.171 0.000 2.252 65 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 65 I C 2.282 178.354 176.117 -0.074 0.000 1.102 65 I CA 0.501 61.739 61.300 -0.104 0.000 1.385 65 I CB -0.012 37.943 38.000 -0.075 0.000 1.064 65 I HN 0.069 nan 8.210 nan 0.000 0.414 66 V N 1.048 120.941 119.914 -0.035 0.000 2.343 66 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 66 V C 2.700 178.732 176.094 -0.102 0.000 1.051 66 V CA 1.960 64.245 62.300 -0.026 0.000 1.036 66 V CB -0.989 30.868 31.823 0.056 0.000 0.654 66 V HN 0.487 nan 8.190 nan 0.000 0.451 67 A N -0.372 122.365 122.820 -0.138 0.000 1.902 67 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 67 A C 2.163 179.660 177.584 -0.144 0.000 1.181 67 A CA 1.805 53.693 52.037 -0.248 0.000 0.623 67 A CB -0.464 18.419 19.000 -0.194 0.000 0.818 67 A HN 0.615 nan 8.150 nan 0.000 0.443 68 E N -0.375 119.760 120.200 -0.108 0.000 2.085 68 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 68 E C 1.968 178.528 176.600 -0.067 0.000 0.994 68 E CA 1.322 57.675 56.400 -0.077 0.000 0.801 68 E CB -0.098 29.559 29.700 -0.072 0.000 0.743 68 E HN 0.546 nan 8.360 nan 0.000 0.453 69 E N -0.385 119.775 120.200 -0.067 0.000 2.112 69 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 69 E C 1.523 178.089 176.600 -0.056 0.000 0.979 69 E CA 1.036 57.406 56.400 -0.051 0.000 0.814 69 E CB 0.200 29.876 29.700 -0.040 0.000 0.762 69 E HN 0.231 nan 8.360 nan 0.000 0.460 70 A N 0.587 123.356 122.820 -0.085 0.000 2.358 70 A HA 0.088 4.408 4.320 -0.000 0.000 0.223 70 A C 1.078 178.592 177.584 -0.116 0.000 1.218 70 A CA -0.300 51.683 52.037 -0.090 0.000 0.942 70 A CB 0.184 19.130 19.000 -0.091 0.000 1.005 70 A HN 0.001 nan 8.150 nan 0.000 0.514 71 K N 0.228 120.538 120.400 -0.150 0.000 2.524 71 K HA 0.269 4.589 4.320 -0.000 0.000 0.279 71 K C 1.276 177.823 176.600 -0.087 0.000 0.993 71 K CA 1.166 57.363 56.287 -0.150 0.000 1.030 71 K CB -0.061 32.351 32.500 -0.147 0.000 0.891 71 K HN 0.826 nan 8.250 nan 0.000 0.488 72 G N 3.532 112.288 108.800 -0.073 0.000 2.304 72 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 72 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 72 G C 0.897 175.776 174.900 -0.035 0.000 1.014 72 G CA 0.441 45.515 45.100 -0.044 0.000 0.619 72 G HN 0.637 nan 8.290 nan 0.000 0.525 73 K N 0.299 120.674 120.400 -0.042 0.000 2.128 73 K HA 0.354 4.674 4.320 -0.000 0.000 0.202 73 K C 1.575 178.163 176.600 -0.021 0.000 1.050 73 K CA 1.545 57.815 56.287 -0.028 0.000 0.966 73 K CB 0.089 32.572 32.500 -0.030 0.000 0.759 73 K HN 0.864 nan 8.250 nan 0.000 0.454 74 I N -2.213 118.339 120.570 -0.029 0.000 3.191 74 I HA 0.398 4.568 4.170 -0.000 0.000 0.313 74 I C -0.873 175.231 176.117 -0.022 0.000 1.193 74 I CA -1.368 59.924 61.300 -0.013 0.000 0.968 74 I CB 1.673 39.670 38.000 -0.005 0.000 1.262 74 I HN -0.378 nan 8.210 nan 0.000 0.456 75 K N 2.545 122.950 120.400 0.008 0.000 2.295 75 K HA 0.560 4.880 4.320 -0.000 0.000 0.270 75 K C -0.934 175.668 176.600 0.004 0.000 1.011 75 K CA -0.163 56.135 56.287 0.017 0.000 0.953 75 K CB 0.969 33.509 32.500 0.066 0.000 0.956 75 K HN 0.546 nan 8.250 nan 0.000 0.477 76 L N 4.129 125.343 121.223 -0.014 0.000 2.376 76 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 76 L C -0.323 176.688 176.870 0.235 0.000 0.987 76 L CA -0.592 54.242 54.840 -0.010 0.000 0.828 76 L CB 1.298 43.088 42.059 -0.448 0.000 1.249 76 L HN 0.403 nan 8.230 nan 0.000 0.409 77 I N 2.804 123.543 120.570 0.282 0.000 2.406 77 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 77 I C 0.156 176.318 176.117 0.075 0.000 0.999 77 I CA -0.477 60.954 61.300 0.219 0.000 1.124 77 I CB 2.076 40.179 38.000 0.172 0.000 1.289 77 I HN 0.621 nan 8.210 nan 0.000 0.441 78 A N 5.837 128.597 122.820 -0.101 0.000 2.252 78 A HA 0.278 4.598 4.320 -0.000 0.000 0.309 78 A C -0.374 176.965 177.584 -0.408 0.000 1.285 78 A CA -0.389 51.351 52.037 -0.495 0.000 0.900 78 A CB 0.049 18.480 19.000 -0.948 0.000 1.157 78 A HN 0.802 nan 8.150 nan 0.000 0.536 79 H N 3.634 122.375 119.070 -0.549 0.000 2.864 79 H HA 0.277 4.833 4.556 -0.000 0.000 0.281 79 H C 0.446 175.646 175.328 -0.213 0.000 1.093 79 H CA 0.647 56.464 56.048 -0.385 0.000 1.453 79 H CB 1.216 30.715 29.762 -0.439 0.000 1.462 79 H HN 0.546 nan 8.280 nan 0.000 0.480 80 V N 2.622 122.136 119.914 -0.665 0.000 3.427 80 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 80 V C 1.016 176.862 176.094 -0.413 0.000 1.412 80 V CA 0.099 62.134 62.300 -0.442 0.000 1.086 80 V CB 0.080 31.731 31.823 -0.287 0.000 0.964 80 V HN 0.668 nan 8.190 nan 0.000 0.439 81 G N -0.189 108.175 108.800 -0.727 0.000 2.406 81 G HA2 0.456 4.416 3.960 -0.000 0.000 0.251 81 G HA3 0.456 4.416 3.960 -0.000 0.000 0.251 81 G C -0.393 174.652 174.900 0.241 0.000 1.271 81 G CA 0.205 45.247 45.100 -0.097 0.000 0.859 81 G HN 0.513 nan 8.290 nan 0.000 0.540 82 C N 0.858 120.290 119.300 0.220 0.000 3.108 82 C HA 0.379 4.839 4.460 -0.000 0.000 0.321 82 C C 1.744 176.762 174.990 0.045 0.000 1.357 82 C CA -0.541 58.609 59.018 0.221 0.000 1.562 82 C CB 1.540 29.347 27.740 0.112 0.000 2.003 82 C HN 0.548 nan 8.230 nan 0.000 0.460 83 V N 1.206 121.022 119.914 -0.164 0.000 2.358 83 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 83 V C 1.393 177.406 176.094 -0.135 0.000 1.047 83 V CA 2.034 64.155 62.300 -0.299 0.000 1.035 83 V CB -0.411 31.203 31.823 -0.349 0.000 0.658 83 V HN 0.893 nan 8.190 nan 0.000 0.452 84 S N -0.246 115.433 115.700 -0.036 0.000 2.531 84 S HA 0.020 4.490 4.470 -0.000 0.000 0.279 84 S C 1.356 175.981 174.600 0.042 0.000 1.305 84 S CA 0.209 58.403 58.200 -0.010 0.000 1.058 84 S CB 1.233 64.432 63.200 -0.002 0.000 0.899 84 S HN 0.492 nan 8.310 nan 0.000 0.493 85 T N 5.190 119.761 114.554 0.030 0.000 2.821 85 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 85 T C 2.125 176.765 174.700 -0.099 0.000 1.046 85 T CA 1.330 63.410 62.100 -0.032 0.000 1.139 85 T CB -0.533 68.309 68.868 -0.043 0.000 0.871 85 T HN 0.788 nan 8.240 nan 0.000 0.454 86 A N 1.715 124.496 122.820 -0.066 0.000 1.933 86 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 86 A C 2.201 179.747 177.584 -0.063 0.000 1.175 86 A CA 1.464 53.461 52.037 -0.067 0.000 0.628 86 A CB -0.473 18.498 19.000 -0.049 0.000 0.814 86 A HN 0.554 nan 8.150 nan 0.000 0.444 87 E N -0.092 120.081 120.200 -0.044 0.000 2.106 87 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 87 E C 2.253 178.815 176.600 -0.063 0.000 0.984 87 E CA 1.215 57.593 56.400 -0.038 0.000 0.806 87 E CB -0.145 29.551 29.700 -0.007 0.000 0.750 87 E HN 0.583 nan 8.360 nan 0.000 0.458 88 S N 1.182 116.835 115.700 -0.079 0.000 2.382 88 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 88 S C 1.913 176.418 174.600 -0.158 0.000 1.027 88 S CA 1.005 59.127 58.200 -0.131 0.000 0.991 88 S CB -0.151 62.932 63.200 -0.195 0.000 0.823 88 S HN 0.275 nan 8.310 nan 0.000 0.469 89 Q N 0.754 120.464 119.800 -0.150 0.000 2.119 89 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 89 Q C 2.408 178.338 176.000 -0.117 0.000 0.972 89 Q CA 1.128 56.849 55.803 -0.136 0.000 0.847 89 Q CB -0.179 28.488 28.738 -0.119 0.000 0.903 89 Q HN 0.620 nan 8.270 nan 0.000 0.433 90 Q N 0.826 120.566 119.800 -0.101 0.000 2.050 90 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 90 Q C 2.030 177.960 176.000 -0.116 0.000 0.980 90 Q CA 1.084 56.831 55.803 -0.093 0.000 0.840 90 Q CB -0.013 28.684 28.738 -0.068 0.000 0.898 90 Q HN 0.388 nan 8.270 nan 0.000 0.424 91 L N 0.231 121.381 121.223 -0.122 0.000 2.141 91 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 91 L C 2.611 179.367 176.870 -0.190 0.000 1.094 91 L CA 0.778 55.528 54.840 -0.150 0.000 0.763 91 L CB -0.620 41.346 42.059 -0.155 0.000 0.908 91 L HN 0.306 nan 8.230 nan 0.000 0.437 92 A N 0.326 123.041 122.820 -0.174 0.000 1.902 92 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 92 A C 2.529 180.019 177.584 -0.157 0.000 1.181 92 A CA 1.836 53.775 52.037 -0.163 0.000 0.623 92 A CB -0.665 18.253 19.000 -0.136 0.000 0.818 92 A HN 0.395 nan 8.150 nan 0.000 0.443 93 A N -0.851 121.879 122.820 -0.151 0.000 1.969 93 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 93 A C 2.403 179.850 177.584 -0.229 0.000 1.169 93 A CA 1.896 53.843 52.037 -0.151 0.000 0.635 93 A CB -0.681 18.244 19.000 -0.125 0.000 0.810 93 A HN 0.442 nan 8.150 nan 0.000 0.445 94 S N -0.106 115.418 115.700 -0.292 0.000 2.368 94 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 94 S C 2.314 176.532 174.600 -0.637 0.000 1.029 94 S CA 1.030 58.899 58.200 -0.552 0.000 0.988 94 S CB -0.412 62.536 63.200 -0.421 0.000 0.838 94 S HN 0.786 nan 8.310 nan 0.000 0.462 95 A N 1.735 124.352 122.820 -0.338 0.000 1.940 95 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 95 A C 2.012 179.604 177.584 0.013 0.000 1.176 95 A CA 1.933 53.843 52.037 -0.212 0.000 0.631 95 A CB -0.497 18.297 19.000 -0.343 0.000 0.814 95 A HN 0.501 nan 8.150 nan 0.000 0.446 96 K N -0.540 119.816 120.400 -0.072 0.000 2.057 96 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 96 K C 2.246 178.829 176.600 -0.027 0.000 1.050 96 K CA 1.088 57.366 56.287 -0.014 0.000 0.935 96 K CB -0.187 32.286 32.500 -0.044 0.000 0.715 96 K HN 0.403 nan 8.250 nan 0.000 0.439 97 R N -0.529 119.878 120.500 -0.154 0.000 2.096 97 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 97 R C 1.850 178.155 176.300 0.009 0.000 1.127 97 R CA 1.397 57.415 56.100 -0.137 0.000 0.968 97 R CB -0.249 29.877 30.300 -0.291 0.000 0.861 97 R HN 0.313 nan 8.270 nan 0.000 0.440 98 Y N -0.461 119.914 120.300 0.124 0.000 2.583 98 Y HA 0.165 4.714 4.550 -0.001 0.000 0.293 98 Y C 1.584 177.555 175.900 0.119 0.000 1.157 98 Y CA 0.420 58.616 58.100 0.160 0.000 1.315 98 Y CB -0.242 38.400 38.460 0.303 0.000 1.021 98 Y HN 0.288 nan 8.280 nan 0.000 0.536 99 G N -0.730 108.216 108.800 0.243 0.000 2.142 99 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.225 99 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.225 99 G C -0.076 174.860 174.900 0.060 0.000 1.015 99 G CA -0.515 44.653 45.100 0.113 0.000 0.716 99 G HN 0.137 nan 8.290 nan 0.000 0.508 100 F N 0.596 120.576 119.950 0.051 0.000 2.485 100 F HA 0.295 4.822 4.527 -0.000 0.000 0.327 100 F C 1.681 177.495 175.800 0.024 0.000 1.203 100 F CA 0.360 58.380 58.000 0.034 0.000 1.295 100 F CB 0.534 39.549 39.000 0.024 0.000 1.191 100 F HN 0.061 nan 8.300 nan 0.000 0.588 101 D N 0.543 121.036 120.400 0.154 0.000 2.305 101 D HA 0.246 4.886 4.640 -0.000 0.000 0.206 101 D C 0.248 176.628 176.300 0.133 0.000 0.974 101 D CA 0.756 54.821 54.000 0.109 0.000 0.871 101 D CB 0.442 41.288 40.800 0.076 0.000 0.947 101 D HN 0.403 nan 8.370 nan 0.000 0.516 102 A N 0.224 123.152 122.820 0.179 0.000 2.586 102 A HA 0.530 4.850 4.320 -0.000 0.000 0.290 102 A C -0.939 176.713 177.584 0.113 0.000 1.086 102 A CA -0.685 51.435 52.037 0.138 0.000 0.665 102 A CB 1.261 20.351 19.000 0.151 0.000 1.279 102 A HN -0.051 nan 8.150 nan 0.000 0.423 103 V N -1.873 118.081 119.914 0.067 0.000 3.103 103 V HA 1.007 5.127 4.120 -0.000 0.000 0.318 103 V C -0.070 176.063 176.094 0.065 0.000 1.114 103 V CA -0.204 62.096 62.300 0.000 0.000 1.020 103 V CB 1.511 33.309 31.823 -0.042 0.000 1.085 103 V HN 1.771 nan 8.190 nan 0.000 0.446 104 S N 0.236 115.961 115.700 0.042 0.000 2.570 104 S HA 0.904 5.374 4.470 -0.000 0.000 0.270 104 S C -0.971 173.767 174.600 0.229 0.000 1.149 104 S CA 0.060 58.396 58.200 0.226 0.000 0.837 104 S CB 1.710 65.123 63.200 0.355 0.000 1.124 104 S HN 2.328 nan 8.310 nan 0.000 0.465 105 A N 2.131 125.236 122.820 0.475 0.000 2.465 105 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 105 A C -0.538 177.491 177.584 0.742 0.000 1.041 105 A CA -0.498 51.810 52.037 0.451 0.000 0.718 105 A CB 1.239 20.325 19.000 0.143 0.000 1.266 105 A HN 1.184 nan 8.150 nan 0.000 0.403 106 V N 2.751 123.225 119.914 0.934 0.000 2.872 106 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 106 V C 1.065 177.401 176.094 0.403 0.000 1.072 106 V CA 0.843 63.464 62.300 0.534 0.000 1.148 106 V CB 1.128 33.176 31.823 0.375 0.000 0.954 106 V HN 1.342 nan 8.190 nan 0.000 0.490 107 T N 6.454 121.196 114.554 0.313 0.000 2.908 107 T HA 0.210 4.560 4.350 -0.000 0.000 0.301 107 T C -2.474 172.392 174.700 0.276 0.000 1.019 107 T CA -0.999 61.261 62.100 0.268 0.000 1.152 107 T CB 0.512 69.445 68.868 0.109 0.000 0.966 107 T HN 0.678 nan 8.240 nan 0.000 0.540 108 P HA 0.224 nan 4.420 nan 0.000 0.266 108 P C -0.437 177.048 177.300 0.308 0.000 1.195 108 P CA -0.274 62.814 63.100 -0.021 0.000 0.768 108 P CB 0.152 31.529 31.700 -0.539 0.000 0.838 109 F N 1.086 121.158 119.950 0.203 0.000 2.746 109 F HA 0.582 5.108 4.527 -0.000 0.000 0.378 109 F C 1.376 177.270 175.800 0.158 0.000 1.165 109 F CA -1.235 56.852 58.000 0.145 0.000 1.089 109 F CB -0.080 38.913 39.000 -0.011 0.000 1.439 109 F HN 0.415 nan 8.300 nan 0.000 0.516 110 Y N -1.018 119.388 120.300 0.176 0.000 2.750 110 Y HA -0.378 4.172 4.550 0.001 0.000 0.477 110 Y C -0.505 175.243 175.900 -0.253 0.000 1.138 110 Y CA 1.451 59.484 58.100 -0.112 0.000 2.829 110 Y CB -1.722 36.552 38.460 -0.310 0.000 1.073 110 Y HN 0.553 nan 8.280 nan 0.000 0.590 111 Y N 3.885 124.150 120.300 -0.059 0.000 2.346 111 Y HA 0.409 4.959 4.550 -0.001 0.000 0.330 111 Y C -1.926 173.554 175.900 -0.700 0.000 1.178 111 Y CA -2.206 55.629 58.100 -0.442 0.000 1.331 111 Y CB -0.151 37.915 38.460 -0.656 0.000 1.253 111 Y HN -0.014 nan 8.280 nan 0.000 0.529 112 P HA 0.197 nan 4.420 nan 0.000 0.280 112 P C -1.216 175.781 177.300 -0.506 0.000 1.244 112 P CA -0.011 62.922 63.100 -0.278 0.000 0.784 112 P CB 0.447 32.065 31.700 -0.136 0.000 0.913 113 F N 0.118 120.080 119.950 0.020 0.000 2.546 113 F HA 0.398 4.925 4.527 -0.000 0.000 0.320 113 F C 1.017 176.801 175.800 -0.027 0.000 1.076 113 F CA -0.623 57.301 58.000 -0.128 0.000 0.928 113 F CB 1.304 40.018 39.000 -0.477 0.000 1.189 113 F HN 0.192 nan 8.300 nan 0.000 0.465 114 S N 1.511 117.314 115.700 0.173 0.000 2.600 114 S HA 0.111 4.581 4.470 -0.000 0.000 0.265 114 S C 0.901 175.680 174.600 0.297 0.000 1.325 114 S CA -0.389 57.933 58.200 0.202 0.000 1.002 114 S CB 0.334 63.616 63.200 0.138 0.000 0.921 114 S HN 0.593 nan 8.310 nan 0.000 0.554 115 F N 1.095 121.172 119.950 0.212 0.000 2.134 115 F HA -0.052 4.475 4.527 0.000 0.000 0.299 115 F C 2.442 178.361 175.800 0.199 0.000 1.097 115 F CA 2.043 60.193 58.000 0.251 0.000 1.264 115 F CB -0.607 38.488 39.000 0.158 0.000 1.001 115 F HN 0.945 nan 8.300 nan 0.000 0.479 116 E N 0.049 120.256 120.200 0.010 0.000 2.110 116 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 116 E C 2.043 178.577 176.600 -0.110 0.000 0.988 116 E CA 1.609 57.953 56.400 -0.094 0.000 0.804 116 E CB -0.184 29.524 29.700 0.013 0.000 0.745 116 E HN 0.597 nan 8.360 nan 0.000 0.458 117 E N -0.767 119.390 120.200 -0.072 0.000 2.077 117 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 117 E C 1.973 178.441 176.600 -0.220 0.000 0.989 117 E CA 1.361 57.673 56.400 -0.145 0.000 0.800 117 E CB -0.140 29.481 29.700 -0.132 0.000 0.746 117 E HN 0.470 nan 8.360 nan 0.000 0.452 118 H N -0.718 118.293 119.070 -0.098 0.000 2.353 118 H HA -0.103 4.453 4.556 0.000 0.000 0.300 118 H C 2.231 177.562 175.328 0.005 0.000 1.090 118 H CA 1.391 57.401 56.048 -0.062 0.000 1.327 118 H CB -0.070 29.729 29.762 0.062 0.000 1.383 118 H HN 0.190 nan 8.280 nan 0.000 0.508 119 C N 0.495 119.745 119.300 -0.083 0.000 2.429 119 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 119 C C 2.224 177.230 174.990 0.027 0.000 1.262 119 C CA 0.999 59.976 59.018 -0.067 0.000 1.733 119 C CB -0.396 27.179 27.740 -0.275 0.000 2.010 119 C HN 0.632 nan 8.230 nan 0.000 0.483 120 D N -0.905 119.478 120.400 -0.029 0.000 2.178 120 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 120 D C 1.746 178.036 176.300 -0.016 0.000 0.974 120 D CA 1.226 55.211 54.000 -0.025 0.000 0.841 120 D CB -0.549 40.220 40.800 -0.051 0.000 0.953 120 D HN 0.670 nan 8.370 nan 0.000 0.478 121 H N -0.553 118.423 119.070 -0.157 0.000 2.321 121 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 121 H C 1.678 176.885 175.328 -0.202 0.000 1.087 121 H CA 1.685 57.590 56.048 -0.238 0.000 1.319 121 H CB -0.248 29.296 29.762 -0.364 0.000 1.379 121 H HN 0.098 nan 8.280 nan 0.000 0.501 122 Y N 0.613 120.931 120.300 0.029 0.000 2.181 122 Y HA -0.148 4.403 4.550 0.001 0.000 0.288 122 Y C 2.763 178.623 175.900 -0.066 0.000 1.146 122 Y CA 1.608 59.693 58.100 -0.025 0.000 1.164 122 Y CB -0.229 38.258 38.460 0.045 0.000 0.982 122 Y HN 0.157 nan 8.280 nan 0.000 0.515 123 R N -0.395 120.158 120.500 0.089 0.000 2.091 123 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 123 R C 2.489 178.771 176.300 -0.029 0.000 1.136 123 R CA 1.198 57.314 56.100 0.027 0.000 0.959 123 R CB -0.629 29.678 30.300 0.012 0.000 0.856 123 R HN 0.332 nan 8.270 nan 0.000 0.437 124 A N 1.065 123.838 122.820 -0.080 0.000 1.930 124 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 124 A C 2.128 179.632 177.584 -0.134 0.000 1.175 124 A CA 1.133 53.103 52.037 -0.111 0.000 0.627 124 A CB -0.379 18.536 19.000 -0.142 0.000 0.815 124 A HN 0.176 nan 8.150 nan 0.000 0.443 125 I N -0.445 120.012 120.570 -0.189 0.000 2.252 125 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 125 I C 2.225 178.293 176.117 -0.082 0.000 1.102 125 I CA 1.045 62.240 61.300 -0.174 0.000 1.385 125 I CB -0.285 37.565 38.000 -0.250 0.000 1.064 125 I HN 0.279 nan 8.210 nan 0.000 0.414 126 I N 0.559 121.110 120.570 -0.030 0.000 2.208 126 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 126 I C 2.399 178.504 176.117 -0.020 0.000 1.097 126 I CA 1.463 62.762 61.300 -0.001 0.000 1.363 126 I CB -0.460 37.556 38.000 0.028 0.000 1.051 126 I HN 0.348 nan 8.210 nan 0.000 0.413 127 D N 0.625 121.005 120.400 -0.032 0.000 2.097 127 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 127 D C 2.149 178.423 176.300 -0.044 0.000 0.989 127 D CA 1.530 55.510 54.000 -0.034 0.000 0.827 127 D CB 0.169 40.946 40.800 -0.039 0.000 0.966 127 D HN 0.197 nan 8.370 nan 0.000 0.456 128 S N -0.162 115.501 115.700 -0.062 0.000 2.474 128 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 128 S C 1.869 176.428 174.600 -0.067 0.000 0.997 128 S CA 0.701 58.859 58.200 -0.071 0.000 0.949 128 S CB 0.080 63.225 63.200 -0.093 0.000 0.766 128 S HN 0.417 nan 8.310 nan 0.000 0.517 129 A N 1.064 123.850 122.820 -0.055 0.000 2.169 129 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 129 A C 0.751 178.320 177.584 -0.025 0.000 1.153 129 A CA 0.356 52.368 52.037 -0.043 0.000 0.756 129 A CB -0.342 18.643 19.000 -0.026 0.000 0.813 129 A HN 0.340 nan 8.150 nan 0.000 0.471 130 D N -1.705 118.680 120.400 -0.024 0.000 2.810 130 D HA -0.111 4.529 4.640 -0.000 0.000 0.224 130 D C 1.089 177.386 176.300 -0.004 0.000 1.222 130 D CA 1.913 55.904 54.000 -0.016 0.000 0.698 130 D CB -1.364 39.422 40.800 -0.024 0.000 0.961 130 D HN 1.165 nan 8.370 nan 0.000 0.403 131 G N -0.524 108.277 108.800 0.003 0.000 2.313 131 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 131 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 131 G C 0.136 175.049 174.900 0.023 0.000 1.023 131 G CA -0.049 45.058 45.100 0.012 0.000 0.626 131 G HN 0.483 nan 8.290 nan 0.000 0.503 132 L N 3.513 124.751 121.223 0.026 0.000 2.462 132 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 132 L C -1.641 175.257 176.870 0.046 0.000 1.166 132 L CA -1.251 53.615 54.840 0.044 0.000 0.880 132 L CB 0.229 42.319 42.059 0.051 0.000 1.142 132 L HN 0.008 nan 8.230 nan 0.000 0.473 133 P HA 0.112 nan 4.420 nan 0.000 0.269 133 P C -0.572 176.774 177.300 0.078 0.000 1.209 133 P CA -0.377 62.759 63.100 0.061 0.000 0.776 133 P CB 0.518 32.259 31.700 0.067 0.000 0.876 134 M N 3.686 123.333 119.600 0.078 0.000 2.264 134 M HA 0.310 4.790 4.480 -0.000 0.000 0.352 134 M C -1.433 174.940 176.300 0.122 0.000 1.173 134 M CA -0.377 54.987 55.300 0.108 0.000 1.075 134 M CB 0.919 33.588 32.600 0.114 0.000 1.621 134 M HN -0.040 nan 8.290 nan 0.000 0.457 135 V N 6.395 126.416 119.914 0.179 0.000 2.311 135 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 135 V C -0.244 175.991 176.094 0.236 0.000 1.022 135 V CA -0.888 61.538 62.300 0.211 0.000 0.830 135 V CB 0.833 32.828 31.823 0.286 0.000 1.012 135 V HN 0.741 nan 8.190 nan 0.000 0.452 136 V N 5.390 125.377 119.914 0.122 0.000 2.740 136 V HA 0.109 4.229 4.120 -0.000 0.000 0.303 136 V C -0.333 175.926 176.094 0.274 0.000 1.054 136 V CA -0.014 62.330 62.300 0.074 0.000 1.106 136 V CB 0.808 32.513 31.823 -0.197 0.000 0.957 136 V HN 0.733 nan 8.190 nan 0.000 0.486 137 Y N 5.274 125.717 120.300 0.239 0.000 2.332 137 Y HA 0.472 5.022 4.550 -0.000 0.000 0.326 137 Y C -0.298 175.700 175.900 0.163 0.000 0.978 137 Y CA -2.179 56.042 58.100 0.202 0.000 1.205 137 Y CB 1.191 39.832 38.460 0.302 0.000 1.131 137 Y HN 0.724 nan 8.280 nan 0.000 0.462 138 N N 6.564 125.455 118.700 0.319 0.000 2.457 138 N HA 0.327 5.066 4.740 -0.000 0.000 0.250 138 N C -1.355 174.167 175.510 0.020 0.000 0.982 138 N CA -0.161 52.954 53.050 0.109 0.000 0.941 138 N CB 0.412 38.954 38.487 0.091 0.000 1.120 138 N HN 0.747 nan 8.380 nan 0.000 0.505 139 I N 5.813 126.302 120.570 -0.136 0.000 2.867 139 I HA 0.374 4.544 4.170 -0.000 0.000 0.282 139 I C -1.855 174.195 176.117 -0.110 0.000 1.437 139 I CA -1.938 59.258 61.300 -0.174 0.000 0.918 139 I CB 1.362 39.121 38.000 -0.402 0.000 1.612 139 I HN 0.427 nan 8.210 nan 0.000 0.592 140 P HA -0.190 nan 4.420 nan 0.000 0.218 140 P C 1.430 178.727 177.300 -0.006 0.000 1.148 140 P CA 1.649 64.743 63.100 -0.010 0.000 0.822 140 P CB 0.180 31.892 31.700 0.019 0.000 0.784 141 A N -0.292 122.546 122.820 0.030 0.000 1.933 141 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 141 A C 2.350 179.923 177.584 -0.018 0.000 1.175 141 A CA 1.406 53.466 52.037 0.037 0.000 0.628 141 A CB -1.316 17.759 19.000 0.125 0.000 0.814 141 A HN 0.172 nan 8.150 nan 0.000 0.444 142 L N -0.612 120.570 121.223 -0.068 0.000 2.316 142 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 142 L C 2.785 179.518 176.870 -0.229 0.000 1.070 142 L CA 1.174 55.928 54.840 -0.144 0.000 0.820 142 L CB -0.331 41.627 42.059 -0.168 0.000 0.992 142 L HN 0.533 nan 8.230 nan 0.000 0.466 143 S N -0.475 115.105 115.700 -0.200 0.000 2.446 143 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 143 S C 1.703 176.292 174.600 -0.019 0.000 1.016 143 S CA 0.662 58.773 58.200 -0.148 0.000 0.943 143 S CB 0.243 63.410 63.200 -0.055 0.000 0.786 143 S HN 0.511 nan 8.310 nan 0.000 0.508 144 G N 0.364 109.146 108.800 -0.029 0.000 2.184 144 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 144 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 144 G C 0.053 174.968 174.900 0.025 0.000 0.975 144 G CA 0.173 45.271 45.100 -0.004 0.000 0.642 144 G HN 0.784 nan 8.290 nan 0.000 0.536 145 V N 1.336 121.272 119.914 0.037 0.000 2.385 145 V HA 0.417 4.537 4.120 -0.000 0.000 0.269 145 V C 0.424 176.527 176.094 0.015 0.000 1.043 145 V CA -0.230 62.097 62.300 0.045 0.000 0.906 145 V CB 1.364 33.208 31.823 0.035 0.000 0.995 145 V HN 0.292 nan 8.190 nan 0.000 0.467 146 K N 6.302 126.714 120.400 0.020 0.000 2.334 146 K HA 0.573 4.893 4.320 -0.000 0.000 0.265 146 K C -0.938 175.661 176.600 -0.002 0.000 1.039 146 K CA -0.356 55.936 56.287 0.008 0.000 0.920 146 K CB 1.368 33.873 32.500 0.008 0.000 1.160 146 K HN 0.532 nan 8.250 nan 0.000 0.451 147 L N 2.488 123.703 121.223 -0.014 0.000 2.325 147 L HA 0.302 4.642 4.340 -0.000 0.000 0.279 147 L C 1.030 177.859 176.870 -0.069 0.000 1.054 147 L CA -0.694 54.119 54.840 -0.045 0.000 0.804 147 L CB 1.335 43.380 42.059 -0.024 0.000 1.200 147 L HN 0.668 nan 8.230 nan 0.000 0.436 148 T N -1.010 113.471 114.554 -0.122 0.000 2.788 148 T HA 0.141 4.491 4.350 -0.000 0.000 0.287 148 T C 0.944 175.578 174.700 -0.111 0.000 1.007 148 T CA -0.697 61.337 62.100 -0.111 0.000 1.005 148 T CB 1.096 69.885 68.868 -0.132 0.000 1.012 148 T HN 0.476 nan 8.240 nan 0.000 0.530 149 L N 0.581 121.747 121.223 -0.094 0.000 2.042 149 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 149 L C 1.996 178.823 176.870 -0.071 0.000 1.076 149 L CA 1.965 56.757 54.840 -0.080 0.000 0.749 149 L CB -1.123 40.875 42.059 -0.101 0.000 0.893 149 L HN 0.702 nan 8.230 nan 0.000 0.432 150 D N -0.729 119.614 120.400 -0.096 0.000 2.149 150 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 150 D C 2.194 178.408 176.300 -0.143 0.000 0.990 150 D CA 1.385 55.330 54.000 -0.092 0.000 0.839 150 D CB -0.064 40.676 40.800 -0.101 0.000 0.948 150 D HN 0.562 nan 8.370 nan 0.000 0.460 151 Q N -0.107 119.516 119.800 -0.296 0.000 2.079 151 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 151 Q C 2.484 178.429 176.000 -0.092 0.000 0.974 151 Q CA 0.605 56.078 55.803 -0.550 0.000 0.840 151 Q CB 0.068 28.247 28.738 -0.930 0.000 0.898 151 Q HN 0.331 nan 8.270 nan 0.000 0.430 152 I N 1.190 121.729 120.570 -0.052 0.000 2.226 152 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 152 I C 1.738 177.874 176.117 0.031 0.000 1.100 152 I CA 0.724 62.032 61.300 0.013 0.000 1.374 152 I CB -0.284 37.714 38.000 -0.003 0.000 1.057 152 I HN 0.229 nan 8.210 nan 0.000 0.413 153 N N 0.354 119.096 118.700 0.070 0.000 2.166 153 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 153 N C 1.856 177.440 175.510 0.125 0.000 1.019 153 N CA 1.710 54.864 53.050 0.173 0.000 0.856 153 N CB -0.592 38.009 38.487 0.190 0.000 0.993 153 N HN 0.294 nan 8.380 nan 0.000 0.426 154 T N 1.789 116.425 114.554 0.137 0.000 2.737 154 T HA 0.021 4.371 4.350 -0.000 0.000 0.265 154 T C 2.124 176.916 174.700 0.154 0.000 1.038 154 T CA 0.604 62.820 62.100 0.194 0.000 1.144 154 T CB -0.199 68.878 68.868 0.348 0.000 0.866 154 T HN 0.131 nan 8.240 nan 0.000 0.434 155 L N 1.405 122.731 121.223 0.172 0.000 2.046 155 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 155 L C 2.653 179.469 176.870 -0.089 0.000 1.077 155 L CA 1.075 55.924 54.840 0.015 0.000 0.747 155 L CB -0.737 41.296 42.059 -0.044 0.000 0.896 155 L HN 0.258 nan 8.230 nan 0.000 0.432 156 V N -3.946 115.897 119.914 -0.118 0.000 3.380 156 V HA -0.052 4.068 4.120 -0.000 0.000 0.268 156 V C 1.862 177.864 176.094 -0.154 0.000 1.168 156 V CA 1.410 63.594 62.300 -0.194 0.000 1.156 156 V CB -1.061 30.553 31.823 -0.348 0.000 0.785 156 V HN 0.566 nan 8.190 nan 0.000 0.487 157 T N -2.169 112.347 114.554 -0.063 0.000 3.069 157 T HA 0.409 4.759 4.350 -0.000 0.000 0.252 157 T C 0.498 175.205 174.700 0.010 0.000 1.053 157 T CA -0.302 61.798 62.100 -0.000 0.000 0.964 157 T CB -0.396 68.514 68.868 0.070 0.000 1.005 157 T HN 0.401 nan 8.240 nan 0.000 0.532 158 L N 2.161 123.382 121.223 -0.004 0.000 2.485 158 L HA 0.271 4.611 4.340 -0.000 0.000 0.275 158 L C -2.129 174.745 176.870 0.007 0.000 1.207 158 L CA -1.947 52.897 54.840 0.007 0.000 0.855 158 L CB -0.083 41.976 42.059 0.001 0.000 1.114 158 L HN -0.017 nan 8.230 nan 0.000 0.485 159 P HA 0.040 nan 4.420 nan 0.000 0.265 159 P C 0.671 177.980 177.300 0.015 0.000 1.193 159 P CA 0.760 63.868 63.100 0.014 0.000 0.765 159 P CB 0.748 32.456 31.700 0.014 0.000 0.823 160 G N 1.188 109.997 108.800 0.015 0.000 2.195 160 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 160 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 160 G C 0.051 174.965 174.900 0.023 0.000 0.984 160 G CA -0.206 44.906 45.100 0.020 0.000 0.633 160 G HN 0.532 nan 8.290 nan 0.000 0.525 161 V N 1.139 121.058 119.914 0.009 0.000 2.461 161 V HA 0.608 4.728 4.120 -0.000 0.000 0.275 161 V C 1.424 177.517 176.094 -0.002 0.000 1.047 161 V CA 0.877 63.175 62.300 -0.002 0.000 0.955 161 V CB 1.370 33.166 31.823 -0.046 0.000 0.988 161 V HN 0.617 nan 8.190 nan 0.000 0.471 162 G N 3.079 111.890 108.800 0.018 0.000 3.192 162 G HA2 0.645 4.605 3.960 -0.000 0.000 0.239 162 G HA3 0.645 4.605 3.960 -0.000 0.000 0.239 162 G C 0.186 175.089 174.900 0.006 0.000 1.084 162 G CA 0.719 45.829 45.100 0.017 0.000 0.784 162 G HN 1.038 nan 8.290 nan 0.000 0.540 163 A N -0.752 122.077 122.820 0.016 0.000 2.566 163 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 163 A C -2.425 175.177 177.584 0.030 0.000 1.071 163 A CA -0.582 51.456 52.037 0.001 0.000 0.658 163 A CB 1.174 20.226 19.000 0.087 0.000 1.285 163 A HN 0.728 nan 8.150 nan 0.000 0.427 164 L N 0.359 121.595 121.223 0.022 0.000 2.406 164 L HA 0.660 5.000 4.340 -0.000 0.000 0.272 164 L C -0.397 176.573 176.870 0.165 0.000 0.980 164 L CA -0.250 54.628 54.840 0.064 0.000 0.831 164 L CB 1.691 43.744 42.059 -0.009 0.000 1.253 164 L HN 0.710 nan 8.230 nan 0.000 0.406 165 K N 3.582 124.092 120.400 0.184 0.000 2.267 165 K HA 0.348 4.668 4.320 -0.000 0.000 0.282 165 K C -0.720 175.952 176.600 0.120 0.000 1.078 165 K CA -0.425 55.924 56.287 0.104 0.000 0.903 165 K CB 0.846 33.176 32.500 -0.284 0.000 1.111 165 K HN 0.674 nan 8.250 nan 0.000 0.475 166 Q N 3.259 123.111 119.800 0.086 0.000 2.509 166 Q HA 0.164 4.504 4.340 -0.000 0.000 0.230 166 Q C -1.279 174.730 176.000 0.014 0.000 1.089 166 Q CA -0.152 55.692 55.803 0.068 0.000 0.901 166 Q CB 1.094 29.867 28.738 0.057 0.000 1.208 166 Q HN 0.487 nan 8.270 nan 0.000 0.529 167 T N 2.523 117.065 114.554 -0.020 0.000 3.477 167 T HA 0.432 4.782 4.350 -0.000 0.000 0.347 167 T C -0.919 173.672 174.700 -0.182 0.000 1.567 167 T CA -0.171 61.758 62.100 -0.285 0.000 1.169 167 T CB -0.076 68.606 68.868 -0.311 0.000 1.196 167 T HN 0.426 nan 8.240 nan 0.000 0.768 168 S N 0.816 116.551 115.700 0.058 0.000 2.536 168 S HA 0.603 5.073 4.470 -0.000 0.000 0.271 168 S C 0.933 175.758 174.600 0.376 0.000 1.134 168 S CA -0.571 57.791 58.200 0.270 0.000 0.897 168 S CB 1.485 64.767 63.200 0.137 0.000 1.094 168 S HN 0.494 nan 8.310 nan 0.000 0.473 169 G N 1.552 110.559 108.800 0.344 0.000 3.233 169 G HA2 0.139 4.099 3.960 -0.000 0.000 0.227 169 G HA3 0.139 4.099 3.960 -0.000 0.000 0.227 169 G C -0.021 174.950 174.900 0.120 0.000 1.175 169 G CA -0.148 45.066 45.100 0.190 0.000 0.781 169 G HN 0.671 nan 8.290 nan 0.000 0.542 170 D N 0.985 121.457 120.400 0.121 0.000 2.422 170 D HA 0.160 4.800 4.640 -0.000 0.000 0.227 170 D C 1.391 177.757 176.300 0.110 0.000 1.190 170 D CA -0.414 53.648 54.000 0.104 0.000 0.905 170 D CB 0.575 41.428 40.800 0.088 0.000 1.034 170 D HN 0.068 nan 8.370 nan 0.000 0.507 171 L N 3.591 124.883 121.223 0.114 0.000 2.554 171 L HA -0.065 4.275 4.340 -0.000 0.000 0.226 171 L C 1.573 178.540 176.870 0.161 0.000 1.137 171 L CA 0.071 54.977 54.840 0.110 0.000 0.863 171 L CB -0.327 41.781 42.059 0.081 0.000 0.985 171 L HN 0.445 nan 8.230 nan 0.000 0.451 172 Y N 1.333 121.645 120.300 0.019 0.000 2.184 172 Y HA -0.240 4.310 4.550 0.000 0.000 0.290 172 Y C 2.591 178.501 175.900 0.016 0.000 1.129 172 Y CA 1.544 59.651 58.100 0.013 0.000 1.144 172 Y CB -0.453 38.013 38.460 0.010 0.000 0.995 172 Y HN 0.173 nan 8.280 nan 0.000 0.513 173 Q N -0.554 119.246 119.800 -0.000 0.000 2.135 173 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 173 Q C 2.294 178.276 176.000 -0.029 0.000 0.981 173 Q CA 2.030 57.766 55.803 -0.113 0.000 0.856 173 Q CB -0.200 28.501 28.738 -0.062 0.000 0.902 173 Q HN 0.530 nan 8.270 nan 0.000 0.425 174 M N 0.706 120.325 119.600 0.032 0.000 2.108 174 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 174 M C 1.872 178.191 176.300 0.032 0.000 1.066 174 M CA 1.718 57.040 55.300 0.036 0.000 1.107 174 M CB -0.237 32.392 32.600 0.048 0.000 1.356 174 M HN 0.160 nan 8.290 nan 0.000 0.406 175 E N -0.219 120.014 120.200 0.056 0.000 2.106 175 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 175 E C 1.911 178.529 176.600 0.031 0.000 0.984 175 E CA 1.535 57.971 56.400 0.059 0.000 0.806 175 E CB -0.228 29.540 29.700 0.114 0.000 0.750 175 E HN 0.730 nan 8.360 nan 0.000 0.458 176 Q N 0.048 119.841 119.800 -0.011 0.000 2.084 176 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 176 Q C 2.466 178.447 176.000 -0.033 0.000 0.978 176 Q CA 1.431 57.194 55.803 -0.066 0.000 0.844 176 Q CB -0.070 28.542 28.738 -0.210 0.000 0.898 176 Q HN 0.345 nan 8.270 nan 0.000 0.426 177 I N 0.343 120.916 120.570 0.006 0.000 2.179 177 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 177 I C 2.528 178.713 176.117 0.112 0.000 1.088 177 I CA 0.962 62.323 61.300 0.103 0.000 1.357 177 I CB -0.156 37.894 38.000 0.083 0.000 1.051 177 I HN 0.096 nan 8.210 nan 0.000 0.409 178 R N 1.545 122.075 120.500 0.050 0.000 2.081 178 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 178 R C 2.271 178.575 176.300 0.007 0.000 1.131 178 R CA 1.729 57.849 56.100 0.034 0.000 0.960 178 R CB -0.572 29.736 30.300 0.014 0.000 0.856 178 R HN 0.213 nan 8.270 nan 0.000 0.436 179 R N -0.137 120.355 120.500 -0.013 0.000 2.092 179 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 179 R C 1.940 178.182 176.300 -0.097 0.000 1.119 179 R CA 1.867 57.945 56.100 -0.037 0.000 0.970 179 R CB -0.260 30.026 30.300 -0.023 0.000 0.864 179 R HN 0.302 nan 8.270 nan 0.000 0.440 180 E N -0.387 119.709 120.200 -0.173 0.000 2.216 180 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 180 E C -0.314 175.939 176.600 -0.578 0.000 0.988 180 E CA 0.964 57.123 56.400 -0.402 0.000 0.834 180 E CB 0.329 29.695 29.700 -0.557 0.000 0.772 180 E HN 0.447 nan 8.360 nan 0.000 0.479 181 H N -0.273 118.786 119.070 -0.018 0.000 2.423 181 H HA 0.187 4.743 4.556 0.000 0.000 0.237 181 H C -2.001 173.314 175.328 -0.022 0.000 1.391 181 H CA -1.769 54.268 56.048 -0.019 0.000 1.453 181 H CB 1.197 30.946 29.762 -0.022 0.000 1.484 181 H HN 0.156 nan 8.280 nan 0.000 0.505 182 P HA -0.133 nan 4.420 nan 0.000 0.219 182 P C 0.705 178.018 177.300 0.022 0.000 1.146 182 P CA 1.170 64.282 63.100 0.020 0.000 0.808 182 P CB 0.574 32.275 31.700 0.002 0.000 0.779 183 D N -1.173 119.247 120.400 0.034 0.000 2.369 183 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 183 D C 0.740 177.042 176.300 0.003 0.000 1.077 183 D CA -0.239 53.770 54.000 0.015 0.000 0.842 183 D CB 0.151 40.961 40.800 0.017 0.000 0.947 183 D HN 0.145 nan 8.370 nan 0.000 0.509 184 L N 1.821 123.053 121.223 0.015 0.000 2.453 184 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 184 L C -0.208 176.611 176.870 -0.085 0.000 1.182 184 L CA -0.092 54.730 54.840 -0.031 0.000 0.858 184 L CB 1.071 43.112 42.059 -0.029 0.000 1.120 184 L HN -0.302 nan 8.230 nan 0.000 0.474 185 V N 6.670 126.504 119.914 -0.133 0.000 2.521 185 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 185 V C -0.030 175.857 176.094 -0.345 0.000 1.034 185 V CA -0.167 61.975 62.300 -0.263 0.000 1.045 185 V CB 0.852 32.502 31.823 -0.288 0.000 0.974 185 V HN 0.604 nan 8.190 nan 0.000 0.480 186 L N 7.650 128.651 121.223 -0.369 0.000 2.415 186 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 186 L C -1.116 175.616 176.870 -0.230 0.000 0.984 186 L CA -0.268 54.430 54.840 -0.238 0.000 0.853 186 L CB 1.191 43.186 42.059 -0.107 0.000 1.215 186 L HN 0.509 nan 8.230 nan 0.000 0.419 187 Y N 2.920 123.210 120.300 -0.017 0.000 2.326 187 Y HA 0.366 4.916 4.550 0.000 0.000 0.337 187 Y C 0.736 176.627 175.900 -0.015 0.000 1.023 187 Y CA -0.342 57.750 58.100 -0.014 0.000 1.143 187 Y CB 0.867 39.285 38.460 -0.070 0.000 1.183 187 Y HN 0.667 nan 8.280 nan 0.000 0.485 188 N N 1.310 120.118 118.700 0.180 0.000 2.497 188 N HA 0.188 4.928 4.740 -0.000 0.000 0.268 188 N C 0.946 176.532 175.510 0.127 0.000 1.171 188 N CA 0.454 53.588 53.050 0.139 0.000 0.948 188 N CB 0.866 39.434 38.487 0.135 0.000 1.069 188 N HN 0.888 nan 8.380 nan 0.000 0.460 189 G N 1.985 110.798 108.800 0.022 0.000 2.762 189 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.209 189 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.209 189 G C -0.449 174.359 174.900 -0.152 0.000 1.134 189 G CA 0.114 45.133 45.100 -0.135 0.000 0.781 189 G HN 0.531 nan 8.290 nan 0.000 0.528 190 Y N 2.239 122.591 120.300 0.087 0.000 2.454 190 Y HA 0.280 4.830 4.550 0.000 0.000 0.345 190 Y C 0.728 176.716 175.900 0.147 0.000 0.970 190 Y CA -1.635 56.518 58.100 0.088 0.000 1.204 190 Y CB 1.315 39.825 38.460 0.083 0.000 1.122 190 Y HN 0.022 nan 8.280 nan 0.000 0.514 191 D N 0.916 121.483 120.400 0.277 0.000 2.182 191 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 191 D C 1.717 178.246 176.300 0.383 0.000 0.986 191 D CA 1.375 55.549 54.000 0.291 0.000 0.847 191 D CB 0.045 40.956 40.800 0.185 0.000 0.942 191 D HN 0.689 nan 8.370 nan 0.000 0.467 192 E N 1.164 121.533 120.200 0.282 0.000 2.515 192 E HA -0.123 4.227 4.350 -0.000 0.000 0.201 192 E C 1.660 178.376 176.600 0.193 0.000 1.071 192 E CA 0.453 56.975 56.400 0.204 0.000 0.880 192 E CB -0.415 29.353 29.700 0.114 0.000 0.828 192 E HN 0.551 nan 8.360 nan 0.000 0.540 193 I N -4.348 116.369 120.570 0.246 0.000 3.966 193 I HA 0.294 4.464 4.170 -0.000 0.000 0.324 193 I C 1.367 177.633 176.117 0.248 0.000 1.517 193 I CA -0.748 60.673 61.300 0.202 0.000 1.117 193 I CB -0.266 37.823 38.000 0.149 0.000 1.190 193 I HN -0.233 nan 8.210 nan 0.000 0.466 194 F N 3.164 123.228 119.950 0.190 0.000 2.063 194 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 194 F C 2.504 178.385 175.800 0.135 0.000 1.109 194 F CA 2.677 60.793 58.000 0.194 0.000 1.212 194 F CB -0.114 39.079 39.000 0.323 0.000 0.973 194 F HN 0.224 nan 8.300 nan 0.000 0.480 195 A N -0.836 122.112 122.820 0.213 0.000 1.908 195 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 195 A C 2.348 179.919 177.584 -0.022 0.000 1.181 195 A CA 2.147 54.214 52.037 0.050 0.000 0.627 195 A CB -1.300 17.764 19.000 0.107 0.000 0.818 195 A HN 0.461 nan 8.150 nan 0.000 0.445 196 S N -0.607 115.109 115.700 0.026 0.000 2.383 196 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 196 S C 2.035 176.629 174.600 -0.009 0.000 1.026 196 S CA 1.008 59.217 58.200 0.015 0.000 0.981 196 S CB -0.523 62.701 63.200 0.041 0.000 0.818 196 S HN 0.774 nan 8.310 nan 0.000 0.472 197 G N 1.615 110.404 108.800 -0.018 0.000 2.408 197 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 197 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 197 G C 1.320 176.153 174.900 -0.110 0.000 1.150 197 G CA 0.431 45.510 45.100 -0.035 0.000 0.776 197 G HN 0.420 nan 8.290 nan 0.000 0.542 198 L N -0.365 120.719 121.223 -0.232 0.000 2.046 198 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 198 L C 2.696 179.499 176.870 -0.112 0.000 1.077 198 L CA 0.557 55.261 54.840 -0.227 0.000 0.747 198 L CB -0.438 41.425 42.059 -0.326 0.000 0.896 198 L HN 0.219 nan 8.230 nan 0.000 0.432 199 L N 0.270 121.445 121.223 -0.080 0.000 2.131 199 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 199 L C 2.517 179.374 176.870 -0.021 0.000 1.092 199 L CA 1.851 56.668 54.840 -0.039 0.000 0.759 199 L CB -0.572 41.475 42.059 -0.021 0.000 0.903 199 L HN 0.144 nan 8.230 nan 0.000 0.435 200 A N -1.610 121.201 122.820 -0.015 0.000 2.066 200 A HA 0.345 4.665 4.320 -0.000 0.000 0.218 200 A C 1.854 179.440 177.584 0.004 0.000 1.157 200 A CA 1.088 53.130 52.037 0.009 0.000 0.670 200 A CB -0.480 18.537 19.000 0.028 0.000 0.804 200 A HN 0.683 nan 8.150 nan 0.000 0.453 201 G N -2.860 105.928 108.800 -0.020 0.000 2.935 201 G HA2 0.301 4.261 3.960 -0.000 0.000 0.213 201 G HA3 0.301 4.261 3.960 -0.000 0.000 0.213 201 G C 0.403 175.280 174.900 -0.039 0.000 0.984 201 G CA 0.043 45.130 45.100 -0.021 0.000 0.790 201 G HN 1.236 nan 8.290 nan 0.000 0.538 202 A N 1.105 123.892 122.820 -0.055 0.000 2.483 202 A HA 0.492 4.812 4.320 -0.000 0.000 0.238 202 A C 0.957 178.484 177.584 -0.095 0.000 1.070 202 A CA 1.134 53.127 52.037 -0.074 0.000 0.770 202 A CB 0.240 19.193 19.000 -0.078 0.000 1.008 202 A HN 0.708 nan 8.150 nan 0.000 0.497 203 D N -0.126 120.216 120.400 -0.096 0.000 2.501 203 D HA 0.446 5.086 4.640 -0.000 0.000 0.224 203 D C 0.382 176.660 176.300 -0.037 0.000 1.202 203 D CA 0.560 54.514 54.000 -0.077 0.000 0.829 203 D CB 0.032 40.786 40.800 -0.076 0.000 1.023 203 D HN 0.917 nan 8.370 nan 0.000 0.499 204 G N -1.759 107.042 108.800 0.001 0.000 2.335 204 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 204 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 204 G C -1.099 174.018 174.900 0.361 0.000 1.261 204 G CA -0.351 44.866 45.100 0.195 0.000 0.871 204 G HN 0.586 nan 8.290 nan 0.000 0.491 205 G N -1.274 107.880 108.800 0.589 0.000 2.646 205 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 205 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 205 G C -1.834 173.272 174.900 0.343 0.000 1.445 205 G CA -0.585 44.859 45.100 0.573 0.000 0.814 205 G HN 0.778 nan 8.290 nan 0.000 0.495 206 I N 0.441 120.973 120.570 -0.065 0.000 2.499 206 I HA 0.719 4.889 4.170 -0.000 0.000 0.288 206 I C 0.269 175.903 176.117 -0.805 0.000 1.048 206 I CA -0.577 60.411 61.300 -0.520 0.000 1.062 206 I CB 2.501 40.019 38.000 -0.803 0.000 1.238 206 I HN 0.834 nan 8.210 nan 0.000 0.426 207 G N 2.431 110.373 108.800 -1.431 0.000 2.720 207 G HA2 0.350 4.310 3.960 -0.000 0.000 0.295 207 G HA3 0.350 4.310 3.960 -0.000 0.000 0.295 207 G C -0.073 174.293 174.900 -0.891 0.000 1.437 207 G CA -0.338 44.008 45.100 -1.256 0.000 0.886 207 G HN 0.496 nan 8.290 nan 0.000 0.509 208 S N -0.020 115.443 115.700 -0.395 0.000 2.383 208 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 208 S C 2.619 177.165 174.600 -0.089 0.000 1.026 208 S CA 1.913 60.014 58.200 -0.164 0.000 0.981 208 S CB -0.193 63.038 63.200 0.051 0.000 0.818 208 S HN 1.078 nan 8.310 nan 0.000 0.472 209 T N -0.917 113.605 114.554 -0.054 0.000 3.118 209 T HA 0.015 4.365 4.350 -0.000 0.000 0.260 209 T C 1.268 176.083 174.700 0.192 0.000 1.139 209 T CA 0.376 62.533 62.100 0.094 0.000 1.085 209 T CB -0.532 68.438 68.868 0.169 0.000 0.934 209 T HN 0.296 nan 8.240 nan 0.000 0.518 210 Y N 2.486 122.695 120.300 -0.152 0.000 2.403 210 Y HA 0.075 4.625 4.550 0.000 0.000 0.291 210 Y C 2.339 178.213 175.900 -0.043 0.000 1.143 210 Y CA -0.563 57.454 58.100 -0.139 0.000 1.257 210 Y CB -1.100 37.221 38.460 -0.232 0.000 0.984 210 Y HN 0.370 nan 8.280 nan 0.000 0.550 211 N N 0.697 119.480 118.700 0.139 0.000 2.272 211 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 211 N C 1.628 177.295 175.510 0.260 0.000 1.014 211 N CA 1.833 54.983 53.050 0.165 0.000 0.870 211 N CB -0.112 38.440 38.487 0.109 0.000 0.975 211 N HN 0.566 nan 8.380 nan 0.000 0.433 212 I N -2.714 117.961 120.570 0.174 0.000 4.139 212 I HA 0.264 4.434 4.170 -0.000 0.000 0.335 212 I C 0.967 177.054 176.117 -0.051 0.000 1.327 212 I CA 0.068 61.494 61.300 0.210 0.000 1.112 212 I CB 0.275 38.365 38.000 0.151 0.000 1.058 212 I HN -0.102 nan 8.210 nan 0.000 0.396 213 M N -0.534 118.863 119.600 -0.338 0.000 4.919 213 M HA 0.511 4.991 4.480 -0.000 0.000 0.591 213 M C 0.704 176.476 176.300 -0.880 0.000 2.207 213 M CA -0.122 54.474 55.300 -1.175 0.000 0.471 213 M CB -0.075 32.052 32.600 -0.790 0.000 1.465 213 M HN -0.065 nan 8.290 nan 0.000 0.636 214 G N 1.590 110.157 108.800 -0.388 0.000 2.450 214 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 214 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 214 G C 0.873 175.661 174.900 -0.187 0.000 1.130 214 G CA 1.423 46.424 45.100 -0.166 0.000 0.760 214 G HN 0.961 nan 8.290 nan 0.000 0.557 215 W N 0.849 122.107 121.300 -0.072 0.000 2.392 215 W HA 0.112 4.772 4.660 -0.000 0.000 0.279 215 W C 2.255 178.698 176.519 -0.126 0.000 1.225 215 W CA 0.499 57.790 57.345 -0.089 0.000 1.233 215 W CB -0.250 29.162 29.460 -0.080 0.000 1.122 215 W HN 0.035 nan 8.180 nan 0.000 0.561 216 R N -0.415 119.682 120.500 -0.673 0.000 2.092 216 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 216 R C 2.058 178.043 176.300 -0.526 0.000 1.119 216 R CA 1.816 57.590 56.100 -0.543 0.000 0.970 216 R CB -0.947 28.896 30.300 -0.763 0.000 0.864 216 R HN 0.279 nan 8.270 nan 0.000 0.440 217 Y N 1.063 121.054 120.300 -0.514 0.000 2.242 217 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 217 Y C 2.627 178.335 175.900 -0.319 0.000 1.137 217 Y CA 0.916 58.601 58.100 -0.691 0.000 1.181 217 Y CB -0.175 37.452 38.460 -1.388 0.000 0.989 217 Y HN -0.017 nan 8.280 nan 0.000 0.527 218 Q N -0.343 119.403 119.800 -0.089 0.000 2.170 218 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 218 Q C 2.565 178.597 176.000 0.053 0.000 0.976 218 Q CA 1.372 57.189 55.803 0.024 0.000 0.858 218 Q CB -0.810 27.951 28.738 0.038 0.000 0.907 218 Q HN 0.621 nan 8.270 nan 0.000 0.433 219 G N 0.728 109.539 108.800 0.019 0.000 2.422 219 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 219 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 219 G C 1.546 176.473 174.900 0.045 0.000 1.140 219 G CA 0.322 45.442 45.100 0.034 0.000 0.775 219 G HN 0.271 nan 8.290 nan 0.000 0.545 220 I N 0.274 120.879 120.570 0.060 0.000 2.252 220 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 220 I C 2.745 178.964 176.117 0.170 0.000 1.102 220 I CA 0.324 61.706 61.300 0.137 0.000 1.385 220 I CB -0.163 37.995 38.000 0.264 0.000 1.064 220 I HN 0.012 nan 8.210 nan 0.000 0.414 221 V N 1.115 121.166 119.914 0.230 0.000 2.287 221 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 221 V C 2.537 178.684 176.094 0.087 0.000 1.053 221 V CA 2.152 64.548 62.300 0.161 0.000 1.027 221 V CB -0.664 31.269 31.823 0.183 0.000 0.646 221 V HN 0.421 nan 8.190 nan 0.000 0.447 222 K N -0.028 120.418 120.400 0.077 0.000 2.057 222 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 222 K C 2.208 178.833 176.600 0.041 0.000 1.050 222 K CA 1.468 57.786 56.287 0.051 0.000 0.935 222 K CB -0.349 32.179 32.500 0.047 0.000 0.715 222 K HN 0.418 nan 8.250 nan 0.000 0.439 223 A N 1.281 124.128 122.820 0.045 0.000 1.902 223 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 223 A C 2.096 179.698 177.584 0.029 0.000 1.181 223 A CA 1.374 53.431 52.037 0.034 0.000 0.623 223 A CB -0.646 18.375 19.000 0.034 0.000 0.818 223 A HN 0.330 nan 8.150 nan 0.000 0.443 224 L N -0.840 120.403 121.223 0.033 0.000 2.141 224 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 224 L C 2.592 179.471 176.870 0.014 0.000 1.094 224 L CA 1.697 56.549 54.840 0.019 0.000 0.763 224 L CB -0.389 41.676 42.059 0.010 0.000 0.908 224 L HN 0.482 nan 8.230 nan 0.000 0.437 225 K N 0.753 121.165 120.400 0.020 0.000 2.097 225 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 225 K C 1.578 178.186 176.600 0.014 0.000 1.050 225 K CA 1.326 57.623 56.287 0.016 0.000 0.938 225 K CB 0.133 32.646 32.500 0.022 0.000 0.718 225 K HN 0.356 nan 8.250 nan 0.000 0.442 226 E N -0.925 119.285 120.200 0.016 0.000 2.489 226 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 226 E C 0.517 177.123 176.600 0.011 0.000 1.057 226 E CA 0.356 56.764 56.400 0.013 0.000 0.866 226 E CB 0.476 30.185 29.700 0.015 0.000 0.916 226 E HN 0.571 nan 8.360 nan 0.000 0.500 227 G N 2.742 111.548 108.800 0.011 0.000 2.147 227 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 227 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 227 G C -0.128 174.778 174.900 0.009 0.000 1.005 227 G CA 0.321 45.426 45.100 0.009 0.000 0.713 227 G HN 0.274 nan 8.290 nan 0.000 0.515 228 D N 0.789 121.196 120.400 0.012 0.000 2.564 228 D HA 0.346 4.986 4.640 -0.000 0.000 0.226 228 D C 1.896 178.205 176.300 0.014 0.000 1.149 228 D CA -0.829 53.179 54.000 0.012 0.000 0.994 228 D CB -0.312 40.496 40.800 0.014 0.000 1.029 228 D HN 0.138 nan 8.370 nan 0.000 0.517 229 I N 1.461 122.038 120.570 0.011 0.000 2.208 229 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 229 I C 2.069 178.194 176.117 0.013 0.000 1.097 229 I CA 1.021 62.328 61.300 0.012 0.000 1.363 229 I CB -0.413 37.592 38.000 0.009 0.000 1.051 229 I HN 0.436 nan 8.210 nan 0.000 0.413 230 Q N 0.168 119.974 119.800 0.010 0.000 2.084 230 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 230 Q C 2.229 178.235 176.000 0.010 0.000 0.978 230 Q CA 1.850 57.659 55.803 0.010 0.000 0.844 230 Q CB -0.860 27.883 28.738 0.008 0.000 0.898 230 Q HN 0.477 nan 8.270 nan 0.000 0.426 231 T N 1.411 115.972 114.554 0.012 0.000 2.821 231 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 231 T C 1.888 176.595 174.700 0.012 0.000 1.046 231 T CA 1.254 63.361 62.100 0.012 0.000 1.139 231 T CB -0.208 68.669 68.868 0.014 0.000 0.871 231 T HN 0.411 nan 8.240 nan 0.000 0.454 232 A N 1.541 124.372 122.820 0.019 0.000 1.877 232 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 232 A C 2.285 179.883 177.584 0.024 0.000 1.186 232 A CA 1.541 53.595 52.037 0.029 0.000 0.620 232 A CB -0.643 18.379 19.000 0.037 0.000 0.822 232 A HN 0.539 nan 8.150 nan 0.000 0.443 233 Q N -0.825 118.986 119.800 0.019 0.000 2.084 233 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 233 Q C 2.204 178.208 176.000 0.007 0.000 0.978 233 Q CA 1.367 57.180 55.803 0.017 0.000 0.844 233 Q CB -0.186 28.561 28.738 0.015 0.000 0.898 233 Q HN 0.492 nan 8.270 nan 0.000 0.426 234 K N 1.371 121.772 120.400 0.002 0.000 2.057 234 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 234 K C 1.933 178.520 176.600 -0.022 0.000 1.049 234 K CA 1.120 57.404 56.287 -0.005 0.000 0.931 234 K CB -0.281 32.219 32.500 -0.000 0.000 0.714 234 K HN 0.226 nan 8.250 nan 0.000 0.440 235 L N 0.720 121.923 121.223 -0.033 0.000 2.046 235 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 235 L C 2.793 179.592 176.870 -0.118 0.000 1.077 235 L CA 1.375 56.164 54.840 -0.085 0.000 0.747 235 L CB -0.413 41.588 42.059 -0.097 0.000 0.896 235 L HN 0.219 nan 8.230 nan 0.000 0.432 236 Q N -0.269 119.499 119.800 -0.054 0.000 2.124 236 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 236 Q C 2.056 178.043 176.000 -0.021 0.000 0.977 236 Q CA 2.223 58.010 55.803 -0.026 0.000 0.850 236 Q CB -0.272 28.497 28.738 0.051 0.000 0.901 236 Q HN 0.326 nan 8.270 nan 0.000 0.429 237 T N 0.902 115.447 114.554 -0.014 0.000 2.746 237 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 237 T C 1.354 176.042 174.700 -0.021 0.000 1.039 237 T CA 1.379 63.475 62.100 -0.007 0.000 1.142 237 T CB -0.173 68.694 68.868 -0.002 0.000 0.866 237 T HN 0.310 nan 8.240 nan 0.000 0.444 238 E N 0.578 120.753 120.200 -0.041 0.000 2.077 238 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 238 E C 2.552 179.108 176.600 -0.072 0.000 0.989 238 E CA 0.662 57.033 56.400 -0.049 0.000 0.800 238 E CB -0.687 28.981 29.700 -0.054 0.000 0.746 238 E HN 0.491 nan 8.360 nan 0.000 0.452 239 C N 1.381 120.605 119.300 -0.127 0.000 2.425 239 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 239 C C 2.296 177.277 174.990 -0.015 0.000 1.280 239 C CA 0.576 59.516 59.018 -0.130 0.000 1.744 239 C CB -1.076 26.519 27.740 -0.241 0.000 1.989 239 C HN 0.397 nan 8.230 nan 0.000 0.491 240 N N 0.801 119.502 118.700 0.002 0.000 2.331 240 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 240 N C 1.665 177.184 175.510 0.015 0.000 1.019 240 N CA 0.842 53.908 53.050 0.027 0.000 0.881 240 N CB -0.306 38.199 38.487 0.031 0.000 0.972 240 N HN 0.567 nan 8.380 nan 0.000 0.435 241 K N 0.133 120.536 120.400 0.005 0.000 2.097 241 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 241 K C 1.729 178.335 176.600 0.009 0.000 1.049 241 K CA 0.712 57.004 56.287 0.008 0.000 0.933 241 K CB -0.012 32.492 32.500 0.007 0.000 0.717 241 K HN -0.023 nan 8.250 nan 0.000 0.442 242 V N 1.564 121.482 119.914 0.007 0.000 2.379 242 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 242 V C 2.104 178.208 176.094 0.017 0.000 1.044 242 V CA 1.479 63.787 62.300 0.014 0.000 1.036 242 V CB -0.301 31.528 31.823 0.010 0.000 0.664 242 V HN 0.255 nan 8.190 nan 0.000 0.453 243 I N 0.137 120.725 120.570 0.030 0.000 2.286 243 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 243 I C 2.222 178.341 176.117 0.004 0.000 1.115 243 I CA 1.407 62.727 61.300 0.033 0.000 1.392 243 I CB -0.455 37.585 38.000 0.066 0.000 1.065 243 I HN 0.309 nan 8.210 nan 0.000 0.418 244 D N 0.736 121.136 120.400 0.001 0.000 2.104 244 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 244 D C 1.992 178.269 176.300 -0.038 0.000 0.994 244 D CA 1.214 55.206 54.000 -0.013 0.000 0.830 244 D CB -0.351 40.447 40.800 -0.002 0.000 0.959 244 D HN 0.174 nan 8.370 nan 0.000 0.452 245 L N 0.420 121.621 121.223 -0.036 0.000 2.017 245 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 245 L C 2.075 178.861 176.870 -0.139 0.000 1.073 245 L CA 1.472 56.266 54.840 -0.077 0.000 0.745 245 L CB -0.497 41.542 42.059 -0.032 0.000 0.894 245 L HN 0.043 nan 8.230 nan 0.000 0.432 246 L N -1.055 120.119 121.223 -0.081 0.000 2.201 246 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 246 L C 2.482 179.285 176.870 -0.113 0.000 1.105 246 L CA 1.069 55.856 54.840 -0.089 0.000 0.775 246 L CB -0.431 41.610 42.059 -0.030 0.000 0.913 246 L HN 0.299 nan 8.230 nan 0.000 0.440 247 I N -0.287 120.229 120.570 -0.090 0.000 2.315 247 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 247 I C 2.455 178.500 176.117 -0.121 0.000 1.117 247 I CA 1.244 62.492 61.300 -0.087 0.000 1.404 247 I CB -0.154 37.814 38.000 -0.053 0.000 1.071 247 I HN 0.212 nan 8.210 nan 0.000 0.419 248 K N 0.189 120.484 120.400 -0.175 0.000 2.097 248 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 248 K C 2.080 178.409 176.600 -0.452 0.000 1.050 248 K CA 2.004 58.139 56.287 -0.253 0.000 0.938 248 K CB -0.292 32.031 32.500 -0.296 0.000 0.718 248 K HN 0.456 nan 8.250 nan 0.000 0.442 249 T N -2.221 112.007 114.554 -0.544 0.000 3.043 249 T HA 0.148 4.498 4.350 -0.000 0.000 0.263 249 T C 0.824 175.433 174.700 -0.152 0.000 1.094 249 T CA 0.360 62.173 62.100 -0.477 0.000 1.127 249 T CB 0.207 68.868 68.868 -0.346 0.000 0.905 249 T HN 0.293 nan 8.240 nan 0.000 0.490 250 G N -0.007 108.711 108.800 -0.137 0.000 3.367 250 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 250 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 250 G C 0.128 174.946 174.900 -0.136 0.000 1.146 250 G CA -0.486 44.554 45.100 -0.100 0.000 0.913 250 G HN 0.210 nan 8.290 nan 0.000 0.554 251 V N 3.210 123.002 119.914 -0.204 0.000 2.255 251 V HA -0.031 4.089 4.120 -0.000 0.000 0.243 251 V C 2.664 178.738 176.094 -0.034 0.000 1.038 251 V CA 2.545 64.757 62.300 -0.146 0.000 1.008 251 V CB -0.824 30.897 31.823 -0.170 0.000 0.645 251 V HN 0.699 nan 8.190 nan 0.000 0.449 252 F N 1.656 121.518 119.950 -0.147 0.000 2.134 252 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 252 F C 2.622 178.316 175.800 -0.178 0.000 1.097 252 F CA 1.653 59.539 58.000 -0.190 0.000 1.264 252 F CB -1.255 37.558 39.000 -0.312 0.000 1.001 252 F HN 0.235 nan 8.300 nan 0.000 0.479 253 R N 0.251 120.736 120.500 -0.025 0.000 2.115 253 R HA 0.052 4.391 4.340 -0.000 0.000 0.226 253 R C 2.401 178.690 176.300 -0.018 0.000 1.100 253 R CA 1.340 57.420 56.100 -0.034 0.000 0.980 253 R CB -1.449 28.826 30.300 -0.041 0.000 0.875 253 R HN 0.264 nan 8.270 nan 0.000 0.445 254 G N 1.829 110.617 108.800 -0.019 0.000 2.408 254 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 254 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 254 G C 1.520 176.425 174.900 0.008 0.000 1.150 254 G CA 0.474 45.570 45.100 -0.007 0.000 0.776 254 G HN 0.165 nan 8.290 nan 0.000 0.542 255 L N -0.138 121.097 121.223 0.019 0.000 2.056 255 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 255 L C 2.940 179.806 176.870 -0.007 0.000 1.078 255 L CA 1.162 56.018 54.840 0.027 0.000 0.749 255 L CB -0.261 41.829 42.059 0.050 0.000 0.901 255 L HN 0.141 nan 8.230 nan 0.000 0.433 256 K N -0.695 119.689 120.400 -0.027 0.000 2.103 256 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 256 K C 2.059 178.603 176.600 -0.092 0.000 1.048 256 K CA 1.746 57.995 56.287 -0.064 0.000 0.930 256 K CB -0.236 32.223 32.500 -0.070 0.000 0.716 256 K HN 0.286 nan 8.250 nan 0.000 0.444 257 T N 0.869 115.361 114.554 -0.102 0.000 2.737 257 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 257 T C 1.996 176.528 174.700 -0.279 0.000 1.038 257 T CA 1.074 63.044 62.100 -0.217 0.000 1.144 257 T CB -0.137 68.663 68.868 -0.114 0.000 0.866 257 T HN -0.061 nan 8.240 nan 0.000 0.434 258 V N 1.656 121.537 119.914 -0.055 0.000 2.332 258 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 258 V C 2.455 178.536 176.094 -0.022 0.000 1.055 258 V CA 1.541 63.871 62.300 0.050 0.000 1.038 258 V CB -0.671 31.208 31.823 0.093 0.000 0.651 258 V HN 0.438 nan 8.190 nan 0.000 0.450 259 L N -0.659 120.519 121.223 -0.075 0.000 2.201 259 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 259 L C 2.529 179.304 176.870 -0.159 0.000 1.105 259 L CA 1.632 56.385 54.840 -0.146 0.000 0.775 259 L CB -0.699 41.279 42.059 -0.134 0.000 0.913 259 L HN 0.481 nan 8.230 nan 0.000 0.440 260 H N -0.679 118.237 119.070 -0.258 0.000 2.326 260 H HA -0.195 4.362 4.556 0.000 0.000 0.301 260 H C 1.932 177.153 175.328 -0.177 0.000 1.081 260 H CA 1.799 57.687 56.048 -0.266 0.000 1.334 260 H CB -0.115 29.419 29.762 -0.379 0.000 1.385 260 H HN 0.199 nan 8.280 nan 0.000 0.504 261 Y N -0.108 120.097 120.300 -0.159 0.000 2.421 261 Y HA -0.066 4.485 4.550 0.000 0.000 0.292 261 Y C 2.037 177.841 175.900 -0.160 0.000 1.136 261 Y CA 0.805 58.796 58.100 -0.182 0.000 1.255 261 Y CB -0.498 37.936 38.460 -0.043 0.000 0.991 261 Y HN 0.313 nan 8.280 nan 0.000 0.552 262 M N -0.360 119.216 119.600 -0.040 0.000 2.563 262 M HA 0.007 4.487 4.480 -0.000 0.000 0.231 262 M C -0.312 175.885 176.300 -0.171 0.000 1.136 262 M CA 0.581 55.821 55.300 -0.100 0.000 1.026 262 M CB 0.066 32.555 32.600 -0.185 0.000 1.597 262 M HN 0.046 nan 8.290 nan 0.000 0.495 263 D N -0.663 119.629 120.400 -0.180 0.000 2.870 263 D HA -0.143 4.497 4.640 -0.000 0.000 0.228 263 D C 0.682 176.889 176.300 -0.156 0.000 1.147 263 D CA 0.370 54.275 54.000 -0.159 0.000 0.757 263 D CB -1.465 39.276 40.800 -0.098 0.000 1.091 263 D HN 0.237 nan 8.370 nan 0.000 0.429 264 V N -1.002 118.785 119.914 -0.212 0.000 2.690 264 V HA 0.039 4.159 4.120 -0.000 0.000 0.240 264 V C 1.170 177.194 176.094 -0.117 0.000 1.078 264 V CA 0.538 62.713 62.300 -0.208 0.000 1.102 264 V CB 0.797 32.380 31.823 -0.400 0.000 0.800 264 V HN 0.083 nan 8.190 nan 0.000 0.479 265 V N 0.927 120.787 119.914 -0.091 0.000 2.370 265 V HA 0.268 4.388 4.120 -0.000 0.000 0.279 265 V C 1.193 177.338 176.094 0.085 0.000 1.029 265 V CA 0.225 62.507 62.300 -0.031 0.000 0.870 265 V CB 1.312 33.100 31.823 -0.058 0.000 0.984 265 V HN 0.357 nan 8.190 nan 0.000 0.451 266 S N 3.671 119.406 115.700 0.058 0.000 2.368 266 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 266 S C 0.541 175.172 174.600 0.052 0.000 1.029 266 S CA 0.872 59.137 58.200 0.108 0.000 0.988 266 S CB 0.153 63.381 63.200 0.045 0.000 0.838 266 S HN 0.541 nan 8.310 nan 0.000 0.462 267 V N 3.079 122.965 119.914 -0.048 0.000 2.525 267 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 267 V C -2.302 173.714 176.094 -0.131 0.000 1.034 267 V CA -1.531 60.684 62.300 -0.142 0.000 0.863 267 V CB 2.070 33.862 31.823 -0.052 0.000 0.999 267 V HN 0.095 nan 8.190 nan 0.000 0.423 268 P HA 0.229 nan 4.420 nan 0.000 0.249 268 P C -0.157 177.110 177.300 -0.056 0.000 1.544 268 P CA -0.061 62.957 63.100 -0.138 0.000 0.932 268 P CB 0.245 31.821 31.700 -0.207 0.000 1.524 269 L N -0.292 120.933 121.223 0.004 0.000 2.399 269 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 269 L C 0.927 177.902 176.870 0.174 0.000 1.114 269 L CA -0.664 54.217 54.840 0.068 0.000 0.804 269 L CB 0.635 42.739 42.059 0.074 0.000 1.146 269 L HN -0.004 nan 8.230 nan 0.000 0.451 270 C N 0.840 120.227 119.300 0.146 0.000 2.325 270 C HA 0.445 4.905 4.460 -0.000 0.000 0.370 270 C C 0.705 175.826 174.990 0.218 0.000 1.217 270 C CA -0.774 58.369 59.018 0.209 0.000 2.254 270 C CB 1.288 28.992 27.740 -0.061 0.000 2.282 270 C HN 0.729 nan 8.230 nan 0.000 0.564 271 R N 1.210 121.837 120.500 0.212 0.000 2.490 271 R HA 0.202 4.542 4.340 -0.000 0.000 0.278 271 R C -0.072 176.345 176.300 0.194 0.000 1.069 271 R CA -0.395 55.722 56.100 0.028 0.000 1.080 271 R CB 0.504 30.702 30.300 -0.170 0.000 1.030 271 R HN 0.535 nan 8.270 nan 0.000 0.491 272 K N 3.153 123.593 120.400 0.067 0.000 2.469 272 K HA 0.004 4.324 4.320 -0.000 0.000 0.274 272 K C -1.350 175.257 176.600 0.012 0.000 0.983 272 K CA -0.842 55.476 56.287 0.052 0.000 0.974 272 K CB 0.397 32.902 32.500 0.008 0.000 0.913 272 K HN 0.506 nan 8.250 nan 0.000 0.493 273 P HA -0.018 nan 4.420 nan 0.000 0.242 273 P C -0.153 177.105 177.300 -0.070 0.000 1.197 273 P CA 0.150 63.199 63.100 -0.084 0.000 0.765 273 P CB 0.159 31.784 31.700 -0.125 0.000 0.936 274 F N 1.423 121.399 119.950 0.042 0.000 2.578 274 F HA 0.311 4.838 4.527 -0.000 0.000 0.376 274 F C 1.853 177.676 175.800 0.039 0.000 1.085 274 F CA 0.455 58.485 58.000 0.050 0.000 1.260 274 F CB 0.107 39.160 39.000 0.088 0.000 1.095 274 F HN -0.080 nan 8.300 nan 0.000 0.573 275 G N 3.377 112.317 108.800 0.234 0.000 2.537 275 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 275 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 275 G C -2.573 172.411 174.900 0.140 0.000 1.310 275 G CA -1.285 43.901 45.100 0.143 0.000 1.027 275 G HN 0.418 nan 8.290 nan 0.000 0.505 276 P HA 0.268 nan 4.420 nan 0.000 0.277 276 P C -0.240 177.116 177.300 0.094 0.000 1.271 276 P CA -0.419 62.729 63.100 0.079 0.000 0.795 276 P CB 1.051 32.785 31.700 0.058 0.000 1.101 277 V N 1.498 121.466 119.914 0.090 0.000 2.637 277 V HA 0.009 4.129 4.120 -0.000 0.000 0.296 277 V C 1.001 177.186 176.094 0.151 0.000 1.046 277 V CA 0.074 62.454 62.300 0.134 0.000 1.066 277 V CB 0.129 32.030 31.823 0.130 0.000 0.968 277 V HN 0.605 nan 8.190 nan 0.000 0.483 278 D N 3.884 124.411 120.400 0.212 0.000 2.425 278 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 278 D C 1.179 177.521 176.300 0.070 0.000 1.147 278 D CA -0.119 53.946 54.000 0.110 0.000 0.879 278 D CB 1.164 42.004 40.800 0.066 0.000 1.179 278 D HN 0.547 nan 8.370 nan 0.000 0.456 279 E N 3.380 123.595 120.200 0.025 0.000 2.267 279 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 279 E C 1.688 178.274 176.600 -0.024 0.000 0.998 279 E CA 0.845 57.261 56.400 0.026 0.000 0.830 279 E CB -0.144 29.566 29.700 0.016 0.000 0.751 279 E HN 0.700 nan 8.360 nan 0.000 0.491 280 K N -0.295 120.017 120.400 -0.147 0.000 2.362 280 K HA -0.123 4.197 4.320 -0.000 0.000 0.200 280 K C 1.183 177.655 176.600 -0.214 0.000 1.046 280 K CA 1.036 57.187 56.287 -0.227 0.000 0.952 280 K CB -0.236 32.045 32.500 -0.365 0.000 0.753 280 K HN 0.096 nan 8.250 nan 0.000 0.466 281 Y N 1.307 121.634 120.300 0.047 0.000 2.482 281 Y HA 0.224 4.774 4.550 -0.000 0.000 0.270 281 Y C 1.719 177.663 175.900 0.074 0.000 1.152 281 Y CA -0.421 57.712 58.100 0.054 0.000 1.292 281 Y CB -0.023 38.471 38.460 0.056 0.000 1.070 281 Y HN -0.077 nan 8.280 nan 0.000 0.528 282 L N 0.239 121.581 121.223 0.198 0.000 2.083 282 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 282 L C -0.424 176.507 176.870 0.101 0.000 1.083 282 L CA 1.187 56.139 54.840 0.187 0.000 0.752 282 L CB -1.646 40.514 42.059 0.168 0.000 0.899 282 L HN 0.141 nan 8.230 nan 0.000 0.433 283 P HA -0.177 nan 4.420 nan 0.000 0.215 283 P C 1.352 178.676 177.300 0.041 0.000 1.153 283 P CA 1.354 64.467 63.100 0.022 0.000 0.853 283 P CB 0.095 31.808 31.700 0.022 0.000 0.788 284 E N -0.906 119.349 120.200 0.093 0.000 2.106 284 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 284 E C 1.969 178.631 176.600 0.103 0.000 0.984 284 E CA 0.739 57.197 56.400 0.096 0.000 0.806 284 E CB -0.514 29.264 29.700 0.129 0.000 0.750 284 E HN 0.201 nan 8.360 nan 0.000 0.458 285 L N 0.788 122.101 121.223 0.150 0.000 2.093 285 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 285 L C 2.311 179.304 176.870 0.204 0.000 1.085 285 L CA 1.131 56.094 54.840 0.204 0.000 0.755 285 L CB -0.228 42.006 42.059 0.292 0.000 0.904 285 L HN 0.016 nan 8.230 nan 0.000 0.435 286 K N 0.053 120.466 120.400 0.022 0.000 2.057 286 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 286 K C 2.233 178.790 176.600 -0.073 0.000 1.050 286 K CA 1.292 57.429 56.287 -0.249 0.000 0.935 286 K CB -0.220 31.988 32.500 -0.486 0.000 0.715 286 K HN 0.267 nan 8.250 nan 0.000 0.439 287 A N 1.386 124.194 122.820 -0.020 0.000 1.930 287 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 287 A C 2.070 179.681 177.584 0.044 0.000 1.175 287 A CA 1.018 53.059 52.037 0.007 0.000 0.627 287 A CB -0.406 18.602 19.000 0.014 0.000 0.815 287 A HN 0.234 nan 8.150 nan 0.000 0.443 288 L N -0.221 121.045 121.223 0.071 0.000 2.056 288 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 288 L C 2.615 179.556 176.870 0.119 0.000 1.078 288 L CA 2.125 57.020 54.840 0.092 0.000 0.749 288 L CB -0.814 41.302 42.059 0.096 0.000 0.901 288 L HN 0.320 nan 8.230 nan 0.000 0.433 289 A N -0.806 122.097 122.820 0.139 0.000 1.883 289 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 289 A C 2.287 179.944 177.584 0.121 0.000 1.186 289 A CA 1.887 54.020 52.037 0.159 0.000 0.624 289 A CB -0.793 18.339 19.000 0.220 0.000 0.822 289 A HN 0.603 nan 8.150 nan 0.000 0.444 290 Q N -0.205 119.639 119.800 0.073 0.000 2.084 290 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 290 Q C 2.201 178.242 176.000 0.068 0.000 0.978 290 Q CA 2.377 58.211 55.803 0.051 0.000 0.844 290 Q CB -0.433 28.314 28.738 0.015 0.000 0.898 290 Q HN 0.776 nan 8.270 nan 0.000 0.426 291 Q N -0.481 119.366 119.800 0.078 0.000 2.050 291 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 291 Q C 2.025 178.107 176.000 0.137 0.000 0.980 291 Q CA 1.589 57.445 55.803 0.088 0.000 0.840 291 Q CB -0.164 28.624 28.738 0.083 0.000 0.898 291 Q HN 0.537 nan 8.270 nan 0.000 0.424 292 L N -0.009 121.329 121.223 0.193 0.000 2.131 292 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 292 L C 2.636 179.661 176.870 0.258 0.000 1.092 292 L CA 0.944 55.985 54.840 0.335 0.000 0.759 292 L CB -0.295 42.009 42.059 0.409 0.000 0.903 292 L HN 0.359 nan 8.230 nan 0.000 0.435 293 M N -1.161 118.540 119.600 0.169 0.000 2.229 293 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 293 M C 2.246 178.557 176.300 0.017 0.000 1.063 293 M CA 1.461 56.816 55.300 0.092 0.000 1.114 293 M CB -0.247 32.403 32.600 0.083 0.000 1.387 293 M HN 0.272 nan 8.290 nan 0.000 0.420 294 Q N -0.170 119.648 119.800 0.030 0.000 2.297 294 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 294 Q C 1.683 177.667 176.000 -0.026 0.000 0.962 294 Q CA 1.127 56.930 55.803 0.001 0.000 0.879 294 Q CB -0.069 28.680 28.738 0.018 0.000 0.947 294 Q HN 0.620 nan 8.270 nan 0.000 0.462 295 E N 0.515 120.710 120.200 -0.008 0.000 2.170 295 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 295 E C 0.988 177.417 176.600 -0.284 0.000 0.981 295 E CA -0.024 56.352 56.400 -0.041 0.000 0.830 295 E CB 0.429 30.225 29.700 0.160 0.000 0.775 295 E HN 0.063 nan 8.360 nan 0.000 0.470 296 R N 0.000 120.237 120.500 -0.438 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 296 R CA 0.000 55.678 56.100 -0.704 0.000 0.921 296 R CB 0.000 29.746 30.300 -0.923 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535