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 1e3i_1_B DATA FIRST_RESID 4 DATA SEQUENCE GKVIKCKAAI AWKTGSPLCI EEIEVSPPKA CEVRIQVIAT CVCPTDINAT DATA SEQUENCE DPKKKALFPV VLGHECAGIV ESVGPGVTNF KPGDKVIPFF APQCKRCKLC DATA SEQUENCE LSPLTNLCGK LRNFKYPTID QELMEDRTSR FTCKGRSIYH FMGVSSFSQY DATA SEQUENCE TVVSEANLAR VDDEANLERV CLIGCGFSSG YGAAINTAKV TPGSTCAVFG DATA SEQUENCE LGCVGLSAII GCKIAGASRI IAIDINGEKF PKAKALGATD CLNPRELDKP DATA SEQUENCE VQDVITELTA GGVDYSLDCA GTAQTLKAAV DCTVLGWGSC TVVGAKVDEM DATA SEQUENCE TIPTVDVILG RSINGTFFGG WKSVDSVPNL VSDYKNKKFD LDLLVTHALP DATA SEQUENCE FESINDAIDL MKEGKSIRTI LTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.878 174.900 -0.036 0.000 0.946 4 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 5 K N 0.614 120.987 120.400 -0.045 0.000 2.218 5 K HA 0.516 4.836 4.320 0.000 0.000 0.276 5 K C 0.031 176.589 176.600 -0.069 0.000 1.022 5 K CA -0.564 55.691 56.287 -0.053 0.000 0.946 5 K CB 2.580 35.043 32.500 -0.060 0.000 1.000 5 K HN -0.030 nan 8.250 nan 0.000 0.468 6 V N 4.862 124.740 119.914 -0.060 0.000 2.488 6 V HA 0.146 4.266 4.120 0.000 0.000 0.277 6 V C 0.364 176.404 176.094 -0.090 0.000 1.046 6 V CA -0.289 61.974 62.300 -0.061 0.000 0.986 6 V CB 0.392 32.194 31.823 -0.035 0.000 0.989 6 V HN 0.577 nan 8.190 nan 0.000 0.475 7 I N 5.604 126.095 120.570 -0.130 0.000 2.385 7 I HA 0.368 4.538 4.170 0.000 0.000 0.294 7 I C 0.300 176.346 176.117 -0.118 0.000 0.988 7 I CA -0.499 60.676 61.300 -0.208 0.000 1.265 7 I CB 1.165 38.886 38.000 -0.464 0.000 1.388 7 I HN 0.485 nan 8.210 nan 0.000 0.480 8 K N 6.175 126.521 120.400 -0.091 0.000 2.293 8 K HA 0.524 4.844 4.320 0.000 0.000 0.267 8 K C -0.823 175.784 176.600 0.012 0.000 1.010 8 K CA -0.463 55.815 56.287 -0.015 0.000 0.875 8 K CB 1.414 33.914 32.500 0.001 0.000 1.106 8 K HN 0.795 nan 8.250 nan 0.000 0.450 9 C N 0.422 119.763 119.300 0.067 0.000 3.335 9 C HA 0.618 5.078 4.460 0.000 0.000 0.356 9 C C -1.129 173.939 174.990 0.130 0.000 1.570 9 C CA -1.274 57.821 59.018 0.128 0.000 1.271 9 C CB 1.045 28.930 27.740 0.242 0.000 1.873 9 C HN 0.885 nan 8.230 nan 0.000 0.439 10 K N 1.596 122.089 120.400 0.156 0.000 2.098 10 K HA 0.886 5.206 4.320 0.000 0.000 0.258 10 K C -0.516 176.206 176.600 0.204 0.000 0.973 10 K CA -0.035 56.366 56.287 0.191 0.000 0.898 10 K CB 1.638 34.286 32.500 0.247 0.000 1.057 10 K HN 1.567 nan 8.250 nan 0.000 0.447 11 A N 0.578 123.549 122.820 0.252 0.000 2.601 11 A HA 0.654 4.974 4.320 0.000 0.000 0.291 11 A C -1.754 176.004 177.584 0.291 0.000 1.075 11 A CA -0.849 51.351 52.037 0.272 0.000 0.671 11 A CB 1.459 20.461 19.000 0.003 0.000 1.277 11 A HN 0.851 nan 8.150 nan 0.000 0.417 12 A N 0.893 123.920 122.820 0.345 0.000 2.260 12 A HA 0.709 5.029 4.320 0.000 0.000 0.308 12 A C -0.501 177.079 177.584 -0.006 0.000 1.254 12 A CA -0.192 51.910 52.037 0.109 0.000 0.874 12 A CB -0.209 18.800 19.000 0.016 0.000 1.153 12 A HN 0.694 nan 8.150 nan 0.000 0.527 13 I N 1.930 122.427 120.570 -0.121 0.000 2.474 13 I HA 0.514 4.684 4.170 0.000 0.000 0.294 13 I C 0.466 176.396 176.117 -0.312 0.000 1.005 13 I CA -0.562 60.539 61.300 -0.333 0.000 1.113 13 I CB 2.180 39.788 38.000 -0.653 0.000 1.289 13 I HN 0.667 nan 8.210 nan 0.000 0.436 14 A N 5.273 127.946 122.820 -0.245 0.000 2.280 14 A HA 0.293 4.613 4.320 0.000 0.000 0.320 14 A C -0.050 177.571 177.584 0.063 0.000 1.366 14 A CA -0.460 51.576 52.037 -0.003 0.000 0.938 14 A CB -0.100 18.978 19.000 0.130 0.000 1.157 14 A HN 0.938 nan 8.150 nan 0.000 0.536 15 W N 2.512 123.915 121.300 0.172 0.000 2.476 15 W HA 0.088 4.748 4.660 0.000 0.000 0.281 15 W C 1.151 177.718 176.519 0.081 0.000 1.230 15 W CA 1.236 58.666 57.345 0.142 0.000 1.287 15 W CB 0.295 29.785 29.460 0.049 0.000 1.108 15 W HN 0.698 nan 8.180 nan 0.000 0.567 16 K N -2.160 118.258 120.400 0.030 0.000 2.642 16 K HA 0.346 4.667 4.320 0.000 0.000 0.290 16 K C -0.585 175.452 176.600 -0.939 0.000 1.006 16 K CA -0.872 54.992 56.287 -0.705 0.000 0.869 16 K CB 0.942 33.269 32.500 -0.289 0.000 1.499 16 K HN -0.401 nan 8.250 nan 0.000 0.403 17 T N 0.235 114.020 114.554 -1.282 0.000 2.900 17 T HA 0.358 4.708 4.350 0.000 0.000 0.307 17 T C 1.217 175.777 174.700 -0.233 0.000 1.065 17 T CA 1.131 62.898 62.100 -0.554 0.000 1.105 17 T CB 0.590 69.269 68.868 -0.315 0.000 0.979 17 T HN 1.063 nan 8.240 nan 0.000 0.544 18 G N 1.337 110.082 108.800 -0.091 0.000 2.205 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.261 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.261 18 G C 0.263 175.142 174.900 -0.036 0.000 0.980 18 G CA 0.189 45.257 45.100 -0.052 0.000 0.632 18 G HN 0.839 nan 8.290 nan 0.000 0.533 19 S N 1.830 117.509 115.700 -0.034 0.000 2.536 19 S HA 0.752 5.222 4.470 0.000 0.000 0.298 19 S C -1.885 172.728 174.600 0.023 0.000 1.083 19 S CA -0.716 57.482 58.200 -0.003 0.000 0.995 19 S CB 2.956 66.162 63.200 0.010 0.000 1.058 19 S HN 0.372 nan 8.310 nan 0.000 0.488 20 P HA 0.261 nan 4.420 nan 0.000 0.277 20 P C -0.746 176.567 177.300 0.022 0.000 1.276 20 P CA -0.545 62.559 63.100 0.007 0.000 0.788 20 P CB 0.432 32.121 31.700 -0.018 0.000 1.114 21 L N -0.481 120.733 121.223 -0.015 0.000 2.436 21 L HA 0.258 4.598 4.340 0.000 0.000 0.265 21 L C 0.233 177.091 176.870 -0.020 0.000 1.168 21 L CA -0.391 54.435 54.840 -0.023 0.000 0.815 21 L CB 0.283 42.296 42.059 -0.078 0.000 1.109 21 L HN 0.345 nan 8.230 nan 0.000 0.462 22 C N 3.020 122.331 119.300 0.019 0.000 2.408 22 C HA 0.484 4.944 4.460 0.000 0.000 0.321 22 C C 0.233 175.244 174.990 0.035 0.000 1.245 22 C CA -0.905 58.152 59.018 0.065 0.000 1.523 22 C CB 1.098 28.977 27.740 0.233 0.000 2.178 22 C HN 0.432 nan 8.230 nan 0.000 0.488 23 I N 4.059 124.633 120.570 0.007 0.000 2.452 23 I HA 0.290 4.461 4.170 0.000 0.000 0.287 23 I C 0.466 176.644 176.117 0.102 0.000 1.079 23 I CA 0.889 62.207 61.300 0.030 0.000 1.387 23 I CB 0.072 38.065 38.000 -0.012 0.000 1.404 23 I HN 0.682 nan 8.210 nan 0.000 0.522 24 E N 5.362 125.642 120.200 0.132 0.000 2.416 24 E HA 0.411 4.762 4.350 0.000 0.000 0.273 24 E C -0.886 175.796 176.600 0.136 0.000 0.935 24 E CA -0.798 55.693 56.400 0.151 0.000 0.784 24 E CB 2.064 31.885 29.700 0.202 0.000 1.301 24 E HN 0.416 nan 8.360 nan 0.000 0.454 25 E N 1.724 122.000 120.200 0.126 0.000 2.115 25 E HA 0.359 4.709 4.350 0.000 0.000 0.282 25 E C -0.052 176.612 176.600 0.106 0.000 0.987 25 E CA -0.233 56.232 56.400 0.110 0.000 0.797 25 E CB 0.944 30.700 29.700 0.092 0.000 1.086 25 E HN 0.343 nan 8.360 nan 0.000 0.397 26 I N -0.956 119.672 120.570 0.096 0.000 3.133 26 I HA 0.560 4.730 4.170 0.000 0.000 0.311 26 I C -0.712 175.463 176.117 0.096 0.000 1.072 26 I CA -1.212 60.145 61.300 0.094 0.000 1.015 26 I CB 1.862 39.901 38.000 0.065 0.000 1.233 26 I HN 0.103 nan 8.210 nan 0.000 0.473 27 E N 2.366 122.631 120.200 0.107 0.000 2.129 27 E HA 0.466 4.816 4.350 0.000 0.000 0.268 27 E C -1.211 175.459 176.600 0.117 0.000 0.900 27 E CA -0.547 55.902 56.400 0.082 0.000 0.755 27 E CB 2.058 31.793 29.700 0.058 0.000 1.117 27 E HN 0.441 nan 8.360 nan 0.000 0.410 28 V N 3.383 123.352 119.914 0.092 0.000 2.318 28 V HA 0.220 4.340 4.120 0.000 0.000 0.271 28 V C 0.130 176.213 176.094 -0.018 0.000 1.030 28 V CA -0.633 61.719 62.300 0.087 0.000 0.844 28 V CB 0.987 32.896 31.823 0.143 0.000 1.015 28 V HN 0.662 nan 8.190 nan 0.000 0.460 29 S N 7.912 123.584 115.700 -0.046 0.000 2.576 29 S HA 0.200 4.670 4.470 0.000 0.000 0.272 29 S C -1.947 172.611 174.600 -0.070 0.000 1.352 29 S CA -0.435 57.731 58.200 -0.056 0.000 1.021 29 S CB 0.343 63.508 63.200 -0.058 0.000 0.887 29 S HN 0.689 nan 8.310 nan 0.000 0.542 30 P HA 0.252 nan 4.420 nan 0.000 0.274 30 P C -2.759 174.506 177.300 -0.059 0.000 1.237 30 P CA -1.698 61.368 63.100 -0.057 0.000 0.793 30 P CB -0.505 31.167 31.700 -0.047 0.000 0.977 31 P HA 0.182 nan 4.420 nan 0.000 0.276 31 P C -0.115 177.158 177.300 -0.046 0.000 1.230 31 P CA 0.162 63.227 63.100 -0.058 0.000 0.776 31 P CB 1.145 32.813 31.700 -0.053 0.000 0.888 32 K N 1.689 122.059 120.400 -0.051 0.000 2.836 32 K HA 0.560 4.880 4.320 0.000 0.000 0.300 32 K C 0.559 177.142 176.600 -0.029 0.000 1.004 32 K CA -0.782 55.482 56.287 -0.039 0.000 1.140 32 K CB 0.062 32.535 32.500 -0.044 0.000 1.458 32 K HN 0.476 nan 8.250 nan 0.000 0.550 33 A N -0.014 122.793 122.820 -0.022 0.000 2.462 33 A HA 0.138 4.458 4.320 0.000 0.000 0.243 33 A C 0.305 177.882 177.584 -0.011 0.000 1.076 33 A CA -0.194 51.837 52.037 -0.011 0.000 0.773 33 A CB -0.580 18.416 19.000 -0.008 0.000 1.010 33 A HN 0.834 nan 8.150 nan 0.000 0.493 34 C N 1.129 120.432 119.300 0.005 0.000 4.235 34 C HA -0.116 4.344 4.460 0.000 0.000 0.301 34 C C 0.473 175.456 174.990 -0.012 0.000 1.409 34 C CA 1.378 60.404 59.018 0.013 0.000 2.024 34 C CB -2.953 24.794 27.740 0.011 0.000 1.286 34 C HN 0.881 nan 8.230 nan 0.000 0.746 35 E N -1.568 118.617 120.200 -0.025 0.000 2.408 35 E HA 0.761 5.111 4.350 0.000 0.000 0.275 35 E C -0.939 175.615 176.600 -0.077 0.000 0.935 35 E CA -0.825 55.535 56.400 -0.067 0.000 0.775 35 E CB 2.323 31.976 29.700 -0.078 0.000 1.277 35 E HN 0.071 nan 8.360 nan 0.000 0.455 36 V N 1.447 121.281 119.914 -0.133 0.000 2.686 36 V HA 0.388 4.508 4.120 0.000 0.000 0.306 36 V C -0.682 175.335 176.094 -0.128 0.000 1.065 36 V CA -0.783 61.424 62.300 -0.156 0.000 0.894 36 V CB 1.983 33.604 31.823 -0.336 0.000 1.004 36 V HN 0.541 nan 8.190 nan 0.000 0.424 37 R N 4.334 124.789 120.500 -0.075 0.000 2.207 37 R HA 0.654 4.994 4.340 0.000 0.000 0.334 37 R C -0.980 175.311 176.300 -0.015 0.000 1.013 37 R CA -0.311 55.771 56.100 -0.030 0.000 0.858 37 R CB 0.598 30.897 30.300 -0.002 0.000 1.094 37 R HN 0.702 nan 8.270 nan 0.000 0.457 38 I N 3.041 123.593 120.570 -0.030 0.000 2.437 38 I HA 0.179 4.349 4.170 0.000 0.000 0.298 38 I C 0.118 176.183 176.117 -0.088 0.000 0.984 38 I CA -0.641 60.619 61.300 -0.068 0.000 1.214 38 I CB 1.869 39.798 38.000 -0.118 0.000 1.365 38 I HN 0.506 nan 8.210 nan 0.000 0.469 39 Q N 5.225 124.917 119.800 -0.180 0.000 2.368 39 Q HA 0.331 4.672 4.340 0.000 0.000 0.256 39 Q C -1.226 174.506 176.000 -0.447 0.000 0.980 39 Q CA -0.667 54.842 55.803 -0.490 0.000 0.887 39 Q CB 1.376 29.851 28.738 -0.438 0.000 1.221 39 Q HN 0.500 nan 8.270 nan 0.000 0.458 40 V N 6.391 125.970 119.914 -0.558 0.000 2.485 40 V HA -0.039 4.081 4.120 0.000 0.000 0.287 40 V C 1.132 176.942 176.094 -0.474 0.000 1.022 40 V CA 0.192 62.239 62.300 -0.422 0.000 1.067 40 V CB 0.586 32.184 31.823 -0.375 0.000 0.967 40 V HN 0.843 nan 8.190 nan 0.000 0.479 41 I N 3.273 123.757 120.570 -0.144 0.000 3.339 41 I HA 0.347 4.517 4.170 0.000 0.000 0.285 41 I C 0.974 177.221 176.117 0.216 0.000 1.201 41 I CA 0.808 62.110 61.300 0.003 0.000 1.434 41 I CB -0.009 37.987 38.000 -0.008 0.000 1.152 41 I HN 0.696 nan 8.210 nan 0.000 0.443 42 A N -0.063 122.870 122.820 0.188 0.000 2.488 42 A HA 0.642 4.962 4.320 0.000 0.000 0.295 42 A C -0.519 177.179 177.584 0.191 0.000 1.045 42 A CA -0.282 51.871 52.037 0.194 0.000 0.703 42 A CB 1.711 20.778 19.000 0.112 0.000 1.271 42 A HN 0.038 nan 8.150 nan 0.000 0.400 43 T N 0.795 115.482 114.554 0.221 0.000 2.916 43 T HA 0.599 4.950 4.350 0.000 0.000 0.305 43 T C -0.808 174.026 174.700 0.224 0.000 1.119 43 T CA -0.237 62.010 62.100 0.243 0.000 1.008 43 T CB 0.672 69.772 68.868 0.385 0.000 1.129 43 T HN 0.995 nan 8.240 nan 0.000 0.480 44 C N 2.613 122.039 119.300 0.209 0.000 2.486 44 C HA 0.807 5.268 4.460 0.000 0.000 0.348 44 C C -0.008 175.146 174.990 0.273 0.000 1.203 44 C CA -0.785 58.338 59.018 0.174 0.000 1.911 44 C CB 1.337 29.141 27.740 0.105 0.000 2.340 44 C HN 0.742 nan 8.230 nan 0.000 0.511 45 V N 1.590 121.630 119.914 0.211 0.000 2.407 45 V HA 0.393 4.513 4.120 0.000 0.000 0.278 45 V C 0.263 176.466 176.094 0.181 0.000 1.037 45 V CA -0.222 62.254 62.300 0.294 0.000 0.900 45 V CB 1.092 33.000 31.823 0.142 0.000 0.983 45 V HN 1.076 nan 8.190 nan 0.000 0.459 46 C N 7.795 127.212 119.300 0.195 0.000 2.391 46 C HA 0.597 5.057 4.460 0.000 0.000 0.339 46 C C -0.667 174.441 174.990 0.195 0.000 1.205 46 C CA -1.852 57.270 59.018 0.174 0.000 1.937 46 C CB 1.834 29.690 27.740 0.192 0.000 2.341 46 C HN 0.776 nan 8.230 nan 0.000 0.516 47 P HA -0.105 nan 4.420 nan 0.000 0.218 47 P C 1.297 178.682 177.300 0.142 0.000 1.146 47 P CA 1.890 65.064 63.100 0.123 0.000 0.813 47 P CB -0.151 31.606 31.700 0.095 0.000 0.778 48 T N -0.137 114.530 114.554 0.189 0.000 2.867 48 T HA -0.098 4.253 4.350 0.000 0.000 0.268 48 T C 1.416 176.263 174.700 0.245 0.000 1.057 48 T CA 1.358 63.566 62.100 0.181 0.000 1.136 48 T CB -0.600 68.331 68.868 0.106 0.000 0.874 48 T HN 0.212 nan 8.240 nan 0.000 0.466 49 D N 1.060 121.633 120.400 0.289 0.000 2.144 49 D HA 0.014 4.655 4.640 0.000 0.000 0.200 49 D C 2.102 178.440 176.300 0.063 0.000 0.978 49 D CA 0.817 54.904 54.000 0.145 0.000 0.833 49 D CB -0.135 40.808 40.800 0.238 0.000 0.961 49 D HN 0.387 nan 8.370 nan 0.000 0.470 50 I N 1.306 121.943 120.570 0.111 0.000 2.252 50 I HA -0.224 3.946 4.170 0.000 0.000 0.245 50 I C 2.024 178.178 176.117 0.062 0.000 1.102 50 I CA 0.658 62.002 61.300 0.075 0.000 1.385 50 I CB -0.301 37.741 38.000 0.069 0.000 1.064 50 I HN -0.105 nan 8.210 nan 0.000 0.414 51 N N 1.377 120.122 118.700 0.076 0.000 2.205 51 N HA -0.154 4.586 4.740 0.000 0.000 0.186 51 N C 1.892 177.450 175.510 0.080 0.000 1.015 51 N CA 1.508 54.604 53.050 0.077 0.000 0.862 51 N CB -0.308 38.230 38.487 0.084 0.000 0.986 51 N HN 0.371 nan 8.380 nan 0.000 0.429 52 A N 0.159 123.008 122.820 0.048 0.000 1.986 52 A HA -0.152 4.168 4.320 0.000 0.000 0.220 52 A C 2.049 179.722 177.584 0.148 0.000 1.171 52 A CA 2.178 54.221 52.037 0.011 0.000 0.640 52 A CB -0.884 17.966 19.000 -0.251 0.000 0.811 52 A HN 0.496 nan 8.150 nan 0.000 0.451 53 T N -2.629 112.013 114.554 0.147 0.000 3.144 53 T HA 0.148 4.498 4.350 0.000 0.000 0.249 53 T C 0.177 174.951 174.700 0.124 0.000 1.089 53 T CA 0.262 62.488 62.100 0.210 0.000 0.989 53 T CB -0.142 68.806 68.868 0.134 0.000 0.992 53 T HN 0.296 nan 8.240 nan 0.000 0.540 54 D N 2.292 122.757 120.400 0.109 0.000 2.316 54 D HA 0.264 4.904 4.640 0.000 0.000 0.245 54 D C -1.721 174.626 176.300 0.077 0.000 1.171 54 D CA -2.621 51.422 54.000 0.073 0.000 0.856 54 D CB 1.869 42.707 40.800 0.064 0.000 1.090 54 D HN -0.053 nan 8.370 nan 0.000 0.476 55 P HA -0.178 nan 4.420 nan 0.000 0.217 55 P C 0.578 177.905 177.300 0.046 0.000 1.148 55 P CA 1.424 64.545 63.100 0.035 0.000 0.834 55 P CB 0.309 32.014 31.700 0.008 0.000 0.783 56 K N -1.515 118.913 120.400 0.047 0.000 2.486 56 K HA 0.011 4.331 4.320 0.000 0.000 0.194 56 K C 0.478 177.118 176.600 0.066 0.000 1.033 56 K CA 0.812 57.128 56.287 0.049 0.000 1.004 56 K CB -0.025 32.500 32.500 0.043 0.000 0.798 56 K HN 0.089 nan 8.250 nan 0.000 0.495 57 K N 0.882 121.330 120.400 0.079 0.000 2.156 57 K HA 0.239 4.559 4.320 0.000 0.000 0.254 57 K C -0.509 176.147 176.600 0.093 0.000 0.950 57 K CA -0.662 55.682 56.287 0.095 0.000 0.849 57 K CB 1.578 34.137 32.500 0.098 0.000 1.100 57 K HN -0.151 nan 8.250 nan 0.000 0.434 58 K N 1.124 121.570 120.400 0.077 0.000 2.322 58 K HA 0.417 4.737 4.320 0.000 0.000 0.283 58 K C -0.763 175.842 176.600 0.008 0.000 1.042 58 K CA -0.007 56.278 56.287 -0.004 0.000 0.958 58 K CB 0.616 33.019 32.500 -0.163 0.000 0.984 58 K HN 0.754 nan 8.250 nan 0.000 0.473 59 A N 3.798 126.614 122.820 -0.007 0.000 2.601 59 A HA 0.533 4.853 4.320 0.000 0.000 0.291 59 A C -1.763 175.663 177.584 -0.263 0.000 1.075 59 A CA -0.859 51.096 52.037 -0.135 0.000 0.671 59 A CB 0.908 19.812 19.000 -0.159 0.000 1.277 59 A HN 0.601 nan 8.150 nan 0.000 0.417 60 L N 0.188 121.075 121.223 -0.559 0.000 2.334 60 L HA 0.808 5.148 4.340 0.000 0.000 0.273 60 L C -1.278 175.121 176.870 -0.785 0.000 1.013 60 L CA -0.414 54.071 54.840 -0.592 0.000 0.816 60 L CB 1.607 43.099 42.059 -0.944 0.000 1.278 60 L HN 0.686 nan 8.230 nan 0.000 0.431 61 F N 1.270 121.265 119.950 0.076 0.000 2.601 61 F HA 0.549 5.076 4.527 0.000 0.000 0.309 61 F C -2.143 173.869 175.800 0.353 0.000 1.089 61 F CA -1.823 56.294 58.000 0.195 0.000 0.940 61 F CB 1.644 40.718 39.000 0.122 0.000 1.273 61 F HN 0.256 nan 8.300 nan 0.000 0.450 62 P HA 0.425 nan 4.420 nan 0.000 0.276 62 P C -1.371 175.984 177.300 0.091 0.000 1.244 62 P CA -0.383 62.846 63.100 0.214 0.000 0.801 62 P CB 2.530 34.197 31.700 -0.055 0.000 1.006 63 V N 1.659 121.518 119.914 -0.092 0.000 3.012 63 V HA 0.268 4.388 4.120 0.000 0.000 0.307 63 V C -1.063 174.896 176.094 -0.225 0.000 1.166 63 V CA -0.874 61.358 62.300 -0.114 0.000 0.974 63 V CB 2.611 34.325 31.823 -0.182 0.000 1.040 63 V HN 0.234 nan 8.190 nan 0.000 0.428 64 V N 7.565 127.343 119.914 -0.226 0.000 2.334 64 V HA 0.383 4.504 4.120 0.000 0.000 0.267 64 V C 0.529 176.511 176.094 -0.187 0.000 1.040 64 V CA -0.128 61.992 62.300 -0.300 0.000 0.866 64 V CB 0.658 32.071 31.823 -0.684 0.000 1.019 64 V HN 0.713 nan 8.190 nan 0.000 0.468 65 L N 3.768 124.866 121.223 -0.209 0.000 2.540 65 L HA 0.784 5.124 4.340 0.000 0.000 0.215 65 L C 0.984 177.466 176.870 -0.646 0.000 1.204 65 L CA 0.272 54.840 54.840 -0.454 0.000 0.841 65 L CB 0.270 42.067 42.059 -0.437 0.000 1.420 65 L HN 0.819 nan 8.230 nan 0.000 0.519 66 G N -0.217 108.033 108.800 -0.917 0.000 2.785 66 G HA2 -0.074 3.887 3.960 0.000 0.000 0.686 66 G HA3 -0.074 3.887 3.960 0.000 0.000 0.686 66 G C -0.414 174.401 174.900 -0.142 0.000 1.155 66 G CA -0.052 44.258 45.100 -1.317 0.000 0.760 66 G HN 1.168 nan 8.290 nan 0.000 0.624 67 H N -0.528 118.461 119.070 -0.135 0.000 3.749 67 H HA 0.242 4.798 4.556 0.000 0.000 0.266 67 H C 0.065 175.456 175.328 0.105 0.000 1.123 67 H CA 0.487 56.560 56.048 0.040 0.000 1.189 67 H CB 0.274 30.096 29.762 0.100 0.000 1.731 67 H HN 0.683 nan 8.280 nan 0.000 0.863 68 E N 2.141 122.148 120.200 -0.321 0.000 2.102 68 E HA 0.528 4.879 4.350 0.000 0.000 0.263 68 E C -0.528 176.085 176.600 0.022 0.000 0.894 68 E CA -0.393 55.942 56.400 -0.108 0.000 0.746 68 E CB 0.966 30.583 29.700 -0.139 0.000 1.129 68 E HN 0.522 nan 8.360 nan 0.000 0.416 69 C N 1.790 121.125 119.300 0.059 0.000 3.272 69 C HA 0.989 5.450 4.460 0.000 0.000 0.363 69 C C -1.267 173.757 174.990 0.057 0.000 1.514 69 C CA -0.340 58.722 59.018 0.074 0.000 1.185 69 C CB 0.763 28.549 27.740 0.077 0.000 1.716 69 C HN 0.808 nan 8.230 nan 0.000 0.440 70 A N -0.036 122.812 122.820 0.046 0.000 2.549 70 A HA 1.037 5.357 4.320 0.000 0.000 0.297 70 A C -0.226 177.357 177.584 -0.002 0.000 1.061 70 A CA 0.387 52.440 52.037 0.027 0.000 0.690 70 A CB 1.223 20.249 19.000 0.044 0.000 1.287 70 A HN 2.894 nan 8.150 nan 0.000 0.402 71 G N -0.402 108.382 108.800 -0.028 0.000 2.664 71 G HA2 0.721 4.681 3.960 0.000 0.000 0.303 71 G HA3 0.721 4.681 3.960 0.000 0.000 0.303 71 G C -1.102 173.767 174.900 -0.051 0.000 1.243 71 G CA 0.151 45.212 45.100 -0.066 0.000 0.826 71 G HN 1.773 nan 8.290 nan 0.000 0.498 72 I N -2.038 118.489 120.570 -0.072 0.000 2.969 72 I HA 0.765 4.935 4.170 0.000 0.000 0.307 72 I C -0.691 175.402 176.117 -0.041 0.000 1.149 72 I CA -1.365 59.913 61.300 -0.037 0.000 1.008 72 I CB 2.173 40.159 38.000 -0.023 0.000 1.232 72 I HN 0.298 nan 8.210 nan 0.000 0.435 73 V N 3.924 123.833 119.914 -0.009 0.000 2.479 73 V HA 0.048 4.169 4.120 0.000 0.000 0.281 73 V C 1.263 177.368 176.094 0.019 0.000 1.031 73 V CA 0.201 62.498 62.300 -0.006 0.000 1.038 73 V CB 0.626 32.471 31.823 0.038 0.000 0.981 73 V HN 0.928 nan 8.190 nan 0.000 0.478 74 E N 3.456 123.674 120.200 0.031 0.000 2.127 74 E HA 0.018 4.368 4.350 0.000 0.000 0.191 74 E C 0.560 177.184 176.600 0.040 0.000 0.964 74 E CA 1.093 57.536 56.400 0.072 0.000 0.832 74 E CB 0.761 30.562 29.700 0.170 0.000 0.790 74 E HN 0.847 nan 8.360 nan 0.000 0.465 75 S N -0.407 115.306 115.700 0.022 0.000 2.556 75 S HA 0.429 4.899 4.470 0.000 0.000 0.280 75 S C -0.471 174.132 174.600 0.004 0.000 1.141 75 S CA -0.500 57.707 58.200 0.012 0.000 0.883 75 S CB 1.157 64.356 63.200 -0.002 0.000 1.103 75 S HN 0.131 nan 8.310 nan 0.000 0.453 76 V N 0.313 120.239 119.914 0.020 0.000 2.966 76 V HA 1.029 5.149 4.120 0.000 0.000 0.317 76 V C 0.806 176.907 176.094 0.012 0.000 1.070 76 V CA -0.069 62.246 62.300 0.026 0.000 1.008 76 V CB 0.895 32.767 31.823 0.081 0.000 1.070 76 V HN 1.385 nan 8.190 nan 0.000 0.457 77 G N 0.544 109.350 108.800 0.010 0.000 2.547 77 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 77 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 77 G C -2.862 172.045 174.900 0.012 0.000 1.211 77 G CA -1.754 43.346 45.100 0.000 0.000 0.950 77 G HN 0.717 nan 8.290 nan 0.000 0.504 78 P HA 0.169 nan 4.420 nan 0.000 0.262 78 P C 0.975 178.284 177.300 0.013 0.000 1.182 78 P CA 1.660 64.764 63.100 0.007 0.000 0.761 78 P CB 0.938 32.638 31.700 -0.000 0.000 0.795 79 G N 1.487 110.296 108.800 0.016 0.000 2.267 79 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 79 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 79 G C 0.195 175.113 174.900 0.029 0.000 0.998 79 G CA -0.013 45.098 45.100 0.018 0.000 0.620 79 G HN 0.538 nan 8.290 nan 0.000 0.529 80 V N 2.245 122.185 119.914 0.044 0.000 2.485 80 V HA 0.426 4.546 4.120 0.000 0.000 0.287 80 V C 1.625 177.754 176.094 0.058 0.000 1.022 80 V CA 1.607 63.953 62.300 0.076 0.000 1.067 80 V CB 1.044 32.936 31.823 0.115 0.000 0.967 80 V HN 0.851 nan 8.190 nan 0.000 0.479 81 T N -0.390 114.183 114.554 0.032 0.000 2.954 81 T HA 0.038 4.388 4.350 0.000 0.000 0.252 81 T C 1.080 175.738 174.700 -0.070 0.000 0.983 81 T CA -0.070 62.026 62.100 -0.007 0.000 0.941 81 T CB -0.016 68.842 68.868 -0.017 0.000 1.141 81 T HN 0.492 nan 8.240 nan 0.000 0.500 82 N N 0.730 119.343 118.700 -0.144 0.000 2.494 82 N HA 0.165 4.905 4.740 0.000 0.000 0.182 82 N C -0.834 174.232 175.510 -0.740 0.000 1.076 82 N CA 0.604 53.393 53.050 -0.436 0.000 0.908 82 N CB 0.069 38.221 38.487 -0.558 0.000 0.967 82 N HN 0.418 nan 8.380 nan 0.000 0.449 83 F N 0.480 120.432 119.950 0.002 0.000 2.588 83 F HA 0.391 4.918 4.527 0.000 0.000 0.310 83 F C 0.036 175.835 175.800 -0.001 0.000 1.082 83 F CA -1.137 56.862 58.000 -0.001 0.000 0.929 83 F CB 1.871 40.867 39.000 -0.007 0.000 1.254 83 F HN -0.212 nan 8.300 nan 0.000 0.455 84 K N 0.825 121.339 120.400 0.190 0.000 2.508 84 K HA 0.685 5.006 4.320 0.000 0.000 0.260 84 K C -3.412 173.243 176.600 0.091 0.000 0.949 84 K CA -2.353 53.996 56.287 0.104 0.000 0.834 84 K CB 2.221 34.756 32.500 0.058 0.000 1.365 84 K HN 0.106 nan 8.250 nan 0.000 0.437 85 P HA -0.009 nan 4.420 nan 0.000 0.262 85 P C 0.510 177.836 177.300 0.043 0.000 1.182 85 P CA 1.630 64.758 63.100 0.046 0.000 0.761 85 P CB 0.595 32.316 31.700 0.035 0.000 0.795 86 G N 2.293 111.116 108.800 0.039 0.000 2.259 86 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 86 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 86 G C -0.046 174.878 174.900 0.041 0.000 1.001 86 G CA -0.422 44.698 45.100 0.033 0.000 0.627 86 G HN 0.497 nan 8.290 nan 0.000 0.501 87 D N 1.780 122.219 120.400 0.065 0.000 2.443 87 D HA 0.331 4.971 4.640 0.000 0.000 0.239 87 D C 0.631 176.975 176.300 0.074 0.000 1.136 87 D CA 0.466 54.517 54.000 0.086 0.000 0.879 87 D CB 0.744 41.638 40.800 0.157 0.000 1.195 87 D HN 0.357 nan 8.370 nan 0.000 0.443 88 K N 0.887 121.328 120.400 0.069 0.000 2.234 88 K HA 0.386 4.706 4.320 0.000 0.000 0.282 88 K C -0.078 176.570 176.600 0.079 0.000 1.039 88 K CA -0.605 55.715 56.287 0.054 0.000 0.928 88 K CB 1.321 33.850 32.500 0.048 0.000 1.039 88 K HN 0.272 nan 8.250 nan 0.000 0.470 89 V N 0.219 120.160 119.914 0.044 0.000 3.130 89 V HA 0.650 4.771 4.120 0.000 0.000 0.310 89 V C -0.784 175.314 176.094 0.007 0.000 1.158 89 V CA -1.072 61.252 62.300 0.039 0.000 1.029 89 V CB 1.889 33.679 31.823 -0.055 0.000 1.057 89 V HN 0.643 nan 8.190 nan 0.000 0.436 90 I N 3.560 124.139 120.570 0.016 0.000 2.468 90 I HA 0.508 4.678 4.170 0.000 0.000 0.285 90 I C -2.602 173.428 176.117 -0.146 0.000 1.039 90 I CA -1.754 59.560 61.300 0.024 0.000 1.074 90 I CB 2.906 41.002 38.000 0.159 0.000 1.228 90 I HN 0.584 nan 8.210 nan 0.000 0.436 91 P HA 0.579 nan 4.420 nan 0.000 0.281 91 P C -1.319 175.689 177.300 -0.488 0.000 1.281 91 P CA -0.232 62.505 63.100 -0.605 0.000 0.811 91 P CB 1.339 32.843 31.700 -0.327 0.000 1.154 92 F N -3.947 115.928 119.950 -0.124 0.000 2.744 92 F HA 0.350 4.878 4.527 0.000 0.000 0.311 92 F C 0.724 176.348 175.800 -0.293 0.000 1.144 92 F CA -1.145 56.689 58.000 -0.276 0.000 0.938 92 F CB -0.641 37.985 39.000 -0.623 0.000 1.292 92 F HN 0.259 nan 8.300 nan 0.000 0.444 93 F N 0.572 120.494 119.950 -0.046 0.000 2.367 93 F HA 0.536 5.063 4.527 0.000 0.000 0.298 93 F C 0.878 176.612 175.800 -0.109 0.000 1.094 93 F CA 0.097 58.026 58.000 -0.119 0.000 1.409 93 F CB -0.950 37.926 39.000 -0.207 0.000 1.064 93 F HN 0.553 nan 8.300 nan 0.000 0.528 94 A N 4.258 126.613 122.820 -0.775 0.000 2.415 94 A HA 0.426 4.746 4.320 0.000 0.000 0.309 94 A C -2.348 175.174 177.584 -0.103 0.000 1.356 94 A CA -1.593 50.191 52.037 -0.422 0.000 0.998 94 A CB -0.852 17.591 19.000 -0.929 0.000 1.145 94 A HN 0.182 nan 8.150 nan 0.000 0.545 95 P HA 0.230 nan 4.420 nan 0.000 0.278 95 P C -0.824 176.557 177.300 0.134 0.000 1.258 95 P CA -0.332 62.866 63.100 0.163 0.000 0.811 95 P CB 1.017 32.793 31.700 0.126 0.000 1.063 96 Q N 0.685 120.577 119.800 0.153 0.000 3.662 96 Q HA 0.208 4.548 4.340 0.000 0.000 0.237 96 Q C 0.654 176.725 176.000 0.119 0.000 0.895 96 Q CA -0.414 55.462 55.803 0.121 0.000 0.767 96 Q CB -0.443 28.360 28.738 0.108 0.000 1.469 96 Q HN 0.579 nan 8.270 nan 0.000 0.424 97 C N 0.992 120.350 119.300 0.097 0.000 2.422 97 C HA 0.098 4.558 4.460 0.000 0.000 0.286 97 C C 0.968 176.001 174.990 0.071 0.000 1.412 97 C CA 0.469 59.535 59.018 0.080 0.000 1.786 97 C CB -0.769 27.007 27.740 0.061 0.000 1.835 97 C HN 0.935 nan 8.230 nan 0.000 0.533 98 K N -0.303 120.139 120.400 0.069 0.000 3.088 98 K HA -0.235 4.085 4.320 0.000 0.000 0.273 98 K C 0.538 177.165 176.600 0.045 0.000 1.111 98 K CA 1.031 57.352 56.287 0.057 0.000 0.803 98 K CB -1.230 31.306 32.500 0.060 0.000 1.226 98 K HN 0.763 nan 8.250 nan 0.000 0.485 99 R N -0.810 119.716 120.500 0.044 0.000 2.566 99 R HA 0.129 4.470 4.340 0.000 0.000 0.388 99 R C 0.264 176.583 176.300 0.032 0.000 0.989 99 R CA 0.452 56.572 56.100 0.035 0.000 1.164 99 R CB 0.705 31.025 30.300 0.033 0.000 1.459 99 R HN 0.442 nan 8.270 nan 0.000 0.553 100 C N -2.395 116.927 119.300 0.036 0.000 3.161 100 C HA 0.469 4.929 4.460 0.000 0.000 0.330 100 C C 1.580 176.587 174.990 0.028 0.000 1.396 100 C CA -1.000 58.038 59.018 0.033 0.000 1.536 100 C CB 2.105 29.871 27.740 0.042 0.000 1.978 100 C HN 0.256 nan 8.230 nan 0.000 0.454 101 K N -0.095 120.318 120.400 0.022 0.000 2.057 101 K HA 0.000 4.320 4.320 0.000 0.000 0.206 101 K C 1.765 178.373 176.600 0.013 0.000 1.050 101 K CA 1.538 57.834 56.287 0.013 0.000 0.935 101 K CB -0.302 32.201 32.500 0.004 0.000 0.715 101 K HN 0.779 nan 8.250 nan 0.000 0.439 102 L N 0.675 121.908 121.223 0.017 0.000 2.083 102 L HA -0.247 4.093 4.340 0.000 0.000 0.209 102 L C 2.725 179.613 176.870 0.031 0.000 1.083 102 L CA 1.039 55.889 54.840 0.017 0.000 0.752 102 L CB -0.611 41.462 42.059 0.023 0.000 0.899 102 L HN 0.362 nan 8.230 nan 0.000 0.433 103 C N -0.065 119.260 119.300 0.042 0.000 2.425 103 C HA -0.124 4.336 4.460 0.000 0.000 0.277 103 C C 2.738 177.752 174.990 0.040 0.000 1.280 103 C CA 0.490 59.537 59.018 0.049 0.000 1.744 103 C CB -0.739 27.034 27.740 0.055 0.000 1.989 103 C HN 0.440 nan 8.230 nan 0.000 0.491 104 L N 0.299 121.540 121.223 0.030 0.000 2.291 104 L HA -0.020 4.320 4.340 0.000 0.000 0.214 104 L C 1.444 178.325 176.870 0.019 0.000 1.120 104 L CA 0.461 55.316 54.840 0.024 0.000 0.799 104 L CB -0.446 41.624 42.059 0.019 0.000 0.925 104 L HN 0.245 nan 8.230 nan 0.000 0.446 105 S N 0.890 116.599 115.700 0.016 0.000 2.505 105 S HA 0.149 4.619 4.470 0.000 0.000 0.276 105 S C -1.310 173.297 174.600 0.011 0.000 1.274 105 S CA -1.329 56.876 58.200 0.008 0.000 1.053 105 S CB 0.837 64.037 63.200 -0.000 0.000 0.919 105 S HN 0.025 nan 8.310 nan 0.000 0.490 106 P HA 0.111 nan 4.420 nan 0.000 0.249 106 P C 0.426 177.723 177.300 -0.004 0.000 1.229 106 P CA 0.197 63.300 63.100 0.006 0.000 0.788 106 P CB 0.111 31.814 31.700 0.005 0.000 1.072 107 L N -1.168 120.051 121.223 -0.007 0.000 2.607 107 L HA 0.310 4.650 4.340 0.000 0.000 0.228 107 L C 1.040 177.901 176.870 -0.016 0.000 1.123 107 L CA 0.606 55.436 54.840 -0.016 0.000 0.890 107 L CB -0.246 41.801 42.059 -0.019 0.000 1.103 107 L HN -0.024 nan 8.230 nan 0.000 0.468 108 T N -1.083 113.469 114.554 -0.003 0.000 2.840 108 T HA 0.250 4.600 4.350 0.000 0.000 0.317 108 T C -0.422 174.302 174.700 0.039 0.000 1.401 108 T CA -0.582 61.523 62.100 0.008 0.000 1.028 108 T CB 1.012 69.876 68.868 -0.008 0.000 1.317 108 T HN 0.171 nan 8.240 nan 0.000 0.495 109 N N 3.228 121.975 118.700 0.079 0.000 2.204 109 N HA 0.180 4.920 4.740 0.000 0.000 0.219 109 N C 0.280 175.895 175.510 0.175 0.000 1.151 109 N CA -0.335 52.794 53.050 0.132 0.000 0.867 109 N CB -0.033 38.558 38.487 0.172 0.000 1.043 109 N HN 0.497 nan 8.380 nan 0.000 0.516 110 L N 0.451 121.738 121.223 0.106 0.000 2.476 110 L HA 0.253 4.593 4.340 0.000 0.000 0.255 110 L C 0.141 177.068 176.870 0.096 0.000 1.218 110 L CA -0.446 54.435 54.840 0.069 0.000 0.819 110 L CB 0.867 42.906 42.059 -0.033 0.000 1.119 110 L HN 0.182 nan 8.230 nan 0.000 0.485 111 C N 0.297 119.668 119.300 0.117 0.000 2.686 111 C HA 0.504 4.964 4.460 0.000 0.000 0.318 111 C C 1.423 176.490 174.990 0.127 0.000 1.160 111 C CA -0.406 58.679 59.018 0.112 0.000 1.396 111 C CB 0.903 28.715 27.740 0.119 0.000 1.924 111 C HN 1.002 nan 8.230 nan 0.000 0.471 112 G N 2.950 111.812 108.800 0.104 0.000 2.527 112 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 112 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 112 G C 1.431 176.389 174.900 0.097 0.000 1.117 112 G CA 1.092 46.260 45.100 0.114 0.000 0.759 112 G HN 0.892 nan 8.290 nan 0.000 0.556 113 K N -0.325 120.120 120.400 0.074 0.000 2.211 113 K HA 0.070 4.391 4.320 0.000 0.000 0.203 113 K C 0.846 177.450 176.600 0.007 0.000 1.050 113 K CA -0.013 56.298 56.287 0.040 0.000 0.945 113 K CB -0.211 32.314 32.500 0.042 0.000 0.732 113 K HN 0.270 nan 8.250 nan 0.000 0.451 114 L N 1.430 122.659 121.223 0.009 0.000 2.426 114 L HA 0.074 4.415 4.340 0.000 0.000 0.271 114 L C 1.346 178.036 176.870 -0.300 0.000 1.169 114 L CA -0.311 54.437 54.840 -0.154 0.000 0.836 114 L CB 0.698 42.661 42.059 -0.161 0.000 1.112 114 L HN 0.163 nan 8.230 nan 0.000 0.465 115 R N 0.432 120.642 120.500 -0.484 0.000 2.561 115 R HA 0.133 4.473 4.340 0.000 0.000 0.213 115 R C 0.070 176.028 176.300 -0.570 0.000 0.885 115 R CA -0.010 55.851 56.100 -0.397 0.000 1.002 115 R CB -0.002 30.211 30.300 -0.144 0.000 1.432 115 R HN 0.511 nan 8.270 nan 0.000 0.651 116 N N 1.208 119.568 118.700 -0.567 0.000 2.527 116 N HA 0.120 4.860 4.740 0.000 0.000 0.236 116 N C -0.575 174.648 175.510 -0.478 0.000 0.999 116 N CA -0.081 52.761 53.050 -0.346 0.000 0.935 116 N CB 0.379 38.786 38.487 -0.133 0.000 1.132 116 N HN -0.091 nan 8.380 nan 0.000 0.511 117 F N 2.031 121.965 119.950 -0.026 0.000 2.645 117 F HA 0.313 4.840 4.527 0.000 0.000 0.300 117 F C 1.613 177.353 175.800 -0.100 0.000 1.115 117 F CA -0.156 57.799 58.000 -0.074 0.000 1.355 117 F CB 0.534 39.482 39.000 -0.087 0.000 1.026 117 F HN 0.257 nan 8.300 nan 0.000 0.536 118 K N -0.847 119.548 120.400 -0.008 0.000 2.424 118 K HA 0.198 4.518 4.320 0.000 0.000 0.198 118 K C -0.561 175.721 176.600 -0.531 0.000 1.190 118 K CA 0.587 56.732 56.287 -0.237 0.000 0.935 118 K CB 0.428 32.818 32.500 -0.184 0.000 1.087 118 K HN 0.185 nan 8.250 nan 0.000 0.524 119 Y N 1.664 121.938 120.300 -0.043 0.000 2.535 119 Y HA 0.233 4.783 4.550 0.000 0.000 0.351 119 Y C -1.904 173.932 175.900 -0.107 0.000 1.050 119 Y CA -1.965 56.099 58.100 -0.060 0.000 1.168 119 Y CB 1.275 39.702 38.460 -0.054 0.000 1.116 119 Y HN -0.056 nan 8.280 nan 0.000 0.654 120 P HA -0.168 nan 4.420 nan 0.000 0.222 120 P C 1.387 178.599 177.300 -0.147 0.000 1.147 120 P CA 1.667 64.719 63.100 -0.081 0.000 0.790 120 P CB 0.078 31.770 31.700 -0.013 0.000 0.780 121 T N -1.608 112.870 114.554 -0.127 0.000 3.007 121 T HA -0.088 4.262 4.350 0.000 0.000 0.270 121 T C 1.732 176.320 174.700 -0.187 0.000 1.107 121 T CA 0.840 62.809 62.100 -0.218 0.000 1.118 121 T CB -1.126 67.708 68.868 -0.057 0.000 0.889 121 T HN 0.335 nan 8.240 nan 0.000 0.506 122 I N -1.986 118.520 120.570 -0.107 0.000 3.941 122 I HA 0.460 4.630 4.170 0.000 0.000 0.335 122 I C -0.051 175.980 176.117 -0.145 0.000 1.402 122 I CA -0.679 60.544 61.300 -0.127 0.000 1.112 122 I CB 0.013 37.934 38.000 -0.132 0.000 1.043 122 I HN -0.108 nan 8.210 nan 0.000 0.395 123 D N 1.713 122.021 120.400 -0.153 0.000 2.388 123 D HA 0.202 4.842 4.640 0.000 0.000 0.254 123 D C 0.182 176.406 176.300 -0.128 0.000 1.111 123 D CA 0.182 54.097 54.000 -0.140 0.000 0.993 123 D CB 0.902 41.603 40.800 -0.165 0.000 1.118 123 D HN 0.286 nan 8.370 nan 0.000 0.502 124 Q N -0.390 119.356 119.800 -0.091 0.000 2.453 124 Q HA -0.214 4.126 4.340 0.000 0.000 0.294 124 Q C 0.433 176.419 176.000 -0.023 0.000 1.295 124 Q CA 0.697 56.463 55.803 -0.062 0.000 0.853 124 Q CB -1.000 27.702 28.738 -0.061 0.000 1.193 124 Q HN 0.587 nan 8.270 nan 0.000 0.461 125 E N 0.186 120.390 120.200 0.005 0.000 2.502 125 E HA 0.032 4.383 4.350 0.000 0.000 0.194 125 E C 0.345 177.090 176.600 0.241 0.000 1.062 125 E CA 0.524 56.994 56.400 0.116 0.000 0.867 125 E CB 0.331 30.034 29.700 0.006 0.000 0.888 125 E HN 0.567 nan 8.360 nan 0.000 0.510 126 L N 0.178 121.446 121.223 0.075 0.000 2.491 126 L HA 0.352 4.692 4.340 0.000 0.000 0.254 126 L C 0.183 176.938 176.870 -0.192 0.000 1.048 126 L CA -1.327 53.498 54.840 -0.026 0.000 0.855 126 L CB 1.617 43.704 42.059 0.047 0.000 1.466 126 L HN -0.136 nan 8.230 nan 0.000 0.409 127 M N 0.261 119.679 119.600 -0.303 0.000 1.868 127 M HA 0.060 4.540 4.480 0.000 0.000 0.227 127 M C 1.341 177.560 176.300 -0.135 0.000 1.334 127 M CA 0.523 55.664 55.300 -0.264 0.000 0.974 127 M CB -0.228 32.207 32.600 -0.276 0.000 1.303 127 M HN 0.695 nan 8.290 nan 0.000 0.446 128 E N 0.422 120.558 120.200 -0.106 0.000 2.110 128 E HA -0.220 4.131 4.350 0.000 0.000 0.193 128 E C 0.322 176.893 176.600 -0.048 0.000 0.988 128 E CA 1.480 57.842 56.400 -0.063 0.000 0.804 128 E CB 0.069 29.740 29.700 -0.048 0.000 0.745 128 E HN 0.681 nan 8.360 nan 0.000 0.458 129 D N -0.494 119.873 120.400 -0.055 0.000 2.413 129 D HA -0.026 4.614 4.640 0.000 0.000 0.237 129 D C -0.230 176.049 176.300 -0.035 0.000 1.171 129 D CA -0.148 53.829 54.000 -0.039 0.000 0.839 129 D CB -0.002 40.775 40.800 -0.038 0.000 0.950 129 D HN -0.013 nan 8.370 nan 0.000 0.499 130 R N -0.662 119.815 120.500 -0.038 0.000 3.516 130 R HA -0.153 4.187 4.340 0.000 0.000 0.271 130 R C -0.239 176.048 176.300 -0.022 0.000 1.098 130 R CA 1.358 57.445 56.100 -0.021 0.000 0.732 130 R CB -3.241 27.057 30.300 -0.003 0.000 1.152 130 R HN 0.635 nan 8.270 nan 0.000 0.455 131 T N -4.449 110.076 114.554 -0.048 0.000 2.906 131 T HA 0.577 4.927 4.350 0.000 0.000 0.295 131 T C -0.132 174.534 174.700 -0.057 0.000 1.075 131 T CA -0.387 61.688 62.100 -0.041 0.000 1.005 131 T CB 2.768 71.612 68.868 -0.041 0.000 1.136 131 T HN 0.116 nan 8.240 nan 0.000 0.498 132 S N -0.171 115.527 115.700 -0.003 0.000 2.617 132 S HA 0.480 4.950 4.470 0.000 0.000 0.283 132 S C 0.708 175.339 174.600 0.051 0.000 1.189 132 S CA -0.907 57.353 58.200 0.100 0.000 1.036 132 S CB 0.749 64.038 63.200 0.147 0.000 1.014 132 S HN 0.672 nan 8.310 nan 0.000 0.522 133 R N 1.488 122.038 120.500 0.084 0.000 2.397 133 R HA 0.222 4.563 4.340 0.000 0.000 0.241 133 R C -0.927 175.203 176.300 -0.284 0.000 0.914 133 R CA 0.180 56.170 56.100 -0.183 0.000 1.071 133 R CB -0.227 29.892 30.300 -0.301 0.000 1.116 133 R HN 0.492 nan 8.270 nan 0.000 0.524 134 F N 0.408 120.364 119.950 0.011 0.000 2.436 134 F HA 0.413 4.940 4.527 0.000 0.000 0.340 134 F C 0.507 176.287 175.800 -0.034 0.000 1.113 134 F CA -0.565 57.394 58.000 -0.068 0.000 1.022 134 F CB 1.852 40.739 39.000 -0.188 0.000 1.128 134 F HN -0.348 nan 8.300 nan 0.000 0.466 135 T N 2.035 116.705 114.554 0.194 0.000 2.912 135 T HA 0.497 4.847 4.350 0.000 0.000 0.299 135 T C -1.651 173.125 174.700 0.125 0.000 1.052 135 T CA -0.649 61.525 62.100 0.124 0.000 0.996 135 T CB 1.709 70.629 68.868 0.087 0.000 1.070 135 T HN 0.768 nan 8.240 nan 0.000 0.465 136 C N 4.097 123.484 119.300 0.146 0.000 2.705 136 C HA 0.536 4.997 4.460 0.000 0.000 0.369 136 C C -0.429 174.703 174.990 0.237 0.000 1.069 136 C CA -0.671 58.462 59.018 0.192 0.000 1.260 136 C CB -0.824 27.048 27.740 0.220 0.000 1.764 136 C HN 1.070 nan 8.230 nan 0.000 0.469 137 K N 4.335 124.831 120.400 0.160 0.000 3.150 137 K HA -0.172 4.148 4.320 0.000 0.000 0.267 137 K C 0.949 177.607 176.600 0.096 0.000 1.028 137 K CA 1.058 57.413 56.287 0.113 0.000 0.753 137 K CB -1.531 31.029 32.500 0.099 0.000 1.288 137 K HN 2.003 nan 8.250 nan 0.000 0.473 138 G N 0.063 108.915 108.800 0.086 0.000 2.168 138 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 138 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 138 G C -0.121 174.829 174.900 0.083 0.000 0.997 138 G CA 0.822 45.962 45.100 0.068 0.000 0.708 138 G HN 0.436 nan 8.290 nan 0.000 0.520 139 R N -0.200 120.376 120.500 0.127 0.000 2.621 139 R HA 0.558 4.898 4.340 0.000 0.000 0.292 139 R C -0.220 176.148 176.300 0.113 0.000 0.969 139 R CA -0.326 55.859 56.100 0.142 0.000 0.887 139 R CB 1.768 32.221 30.300 0.254 0.000 1.180 139 R HN 0.188 nan 8.270 nan 0.000 0.450 140 S N 3.649 119.383 115.700 0.056 0.000 2.523 140 S HA 0.352 4.822 4.470 0.000 0.000 0.275 140 S C 0.063 174.643 174.600 -0.035 0.000 1.281 140 S CA -0.587 57.620 58.200 0.012 0.000 1.050 140 S CB 0.299 63.478 63.200 -0.036 0.000 0.937 140 S HN 0.335 nan 8.310 nan 0.000 0.492 141 I N 4.732 125.299 120.570 -0.004 0.000 2.441 141 I HA 0.310 4.480 4.170 0.000 0.000 0.295 141 I C -0.284 175.855 176.117 0.037 0.000 0.994 141 I CA -0.822 60.453 61.300 -0.042 0.000 1.144 141 I CB 0.754 38.699 38.000 -0.091 0.000 1.314 141 I HN 0.611 nan 8.210 nan 0.000 0.445 142 Y N 4.364 124.710 120.300 0.076 0.000 2.457 142 Y HA 0.093 4.643 4.550 0.000 0.000 0.341 142 Y C 1.303 177.319 175.900 0.193 0.000 1.240 142 Y CA 0.615 58.800 58.100 0.141 0.000 1.437 142 Y CB 0.261 38.755 38.460 0.058 0.000 1.328 142 Y HN 0.409 nan 8.280 nan 0.000 0.588 143 H N 1.174 120.467 119.070 0.372 0.000 2.499 143 H HA 0.222 4.778 4.556 0.000 0.000 0.352 143 H C -1.251 174.252 175.328 0.291 0.000 1.237 143 H CA -0.531 55.730 56.048 0.356 0.000 1.343 143 H CB 1.260 31.168 29.762 0.243 0.000 1.578 143 H HN 0.477 nan 8.280 nan 0.000 0.577 144 F N 1.593 121.642 119.950 0.164 0.000 2.496 144 F HA 0.194 4.721 4.527 0.000 0.000 0.341 144 F C 0.097 175.906 175.800 0.015 0.000 1.134 144 F CA -0.817 57.194 58.000 0.018 0.000 0.968 144 F CB 0.372 39.333 39.000 -0.065 0.000 1.205 144 F HN 0.624 nan 8.300 nan 0.000 0.436 145 M N 5.311 124.621 119.600 -0.483 0.000 2.253 145 M HA -0.242 4.238 4.480 0.000 0.000 0.199 145 M C 1.168 177.400 176.300 -0.113 0.000 0.342 145 M CA 1.207 56.250 55.300 -0.428 0.000 0.417 145 M CB -1.862 30.263 32.600 -0.791 0.000 1.338 145 M HN 1.125 nan 8.290 nan 0.000 0.920 146 G N -1.874 106.911 108.800 -0.025 0.000 2.180 146 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 146 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 146 G C 0.363 175.286 174.900 0.039 0.000 0.989 146 G CA 0.650 45.755 45.100 0.008 0.000 0.692 146 G HN 0.559 nan 8.290 nan 0.000 0.526 147 V N -1.200 118.775 119.914 0.102 0.000 3.134 147 V HA 0.403 4.523 4.120 0.000 0.000 0.222 147 V C 1.678 177.884 176.094 0.187 0.000 1.247 147 V CA 1.134 63.500 62.300 0.110 0.000 1.281 147 V CB -0.066 31.828 31.823 0.118 0.000 1.169 147 V HN 0.981 nan 8.190 nan 0.000 0.512 148 S N 1.809 117.634 115.700 0.208 0.000 3.527 148 S HA -0.144 4.326 4.470 0.000 0.000 0.409 148 S C 1.219 175.864 174.600 0.076 0.000 0.900 148 S CA 0.643 58.933 58.200 0.151 0.000 1.320 148 S CB -0.938 62.426 63.200 0.273 0.000 0.915 148 S HN 0.937 nan 8.310 nan 0.000 0.575 149 S N -0.395 115.298 115.700 -0.011 0.000 2.528 149 S HA 0.153 4.623 4.470 0.000 0.000 0.219 149 S C 0.482 175.216 174.600 0.223 0.000 0.985 149 S CA -0.038 58.190 58.200 0.047 0.000 0.914 149 S CB -0.102 63.120 63.200 0.036 0.000 0.776 149 S HN 0.460 nan 8.310 nan 0.000 0.526 150 F N 3.322 123.343 119.950 0.118 0.000 2.666 150 F HA 0.636 5.163 4.527 0.000 0.000 0.362 150 F C 0.802 176.665 175.800 0.105 0.000 1.190 150 F CA -1.252 56.898 58.000 0.251 0.000 1.328 150 F CB -1.238 37.921 39.000 0.264 0.000 1.682 150 F HN 0.196 nan 8.300 nan 0.000 0.623 151 S N -0.341 115.378 115.700 0.031 0.000 2.543 151 S HA 0.222 4.693 4.470 0.000 0.000 0.274 151 S C 0.597 174.985 174.600 -0.352 0.000 1.149 151 S CA -0.541 57.579 58.200 -0.133 0.000 0.866 151 S CB 1.472 64.617 63.200 -0.092 0.000 1.111 151 S HN 0.397 nan 8.310 nan 0.000 0.457 152 Q N 0.660 120.223 119.800 -0.396 0.000 2.124 152 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 152 Q C -0.710 174.811 176.000 -0.797 0.000 0.977 152 Q CA 1.564 56.882 55.803 -0.808 0.000 0.850 152 Q CB 0.088 28.598 28.738 -0.380 0.000 0.901 152 Q HN 0.669 nan 8.270 nan 0.000 0.429 153 Y N -1.839 118.336 120.300 -0.209 0.000 2.477 153 Y HA 0.460 5.011 4.550 0.000 0.000 0.347 153 Y C -0.161 175.766 175.900 0.045 0.000 0.981 153 Y CA -0.756 57.283 58.100 -0.102 0.000 1.033 153 Y CB 2.375 40.798 38.460 -0.062 0.000 1.245 153 Y HN -0.313 nan 8.280 nan 0.000 0.455 154 T N 1.193 115.860 114.554 0.189 0.000 2.843 154 T HA 0.739 5.090 4.350 0.000 0.000 0.302 154 T C -2.020 172.734 174.700 0.089 0.000 1.232 154 T CA -0.561 61.691 62.100 0.254 0.000 1.009 154 T CB 1.219 70.239 68.868 0.254 0.000 1.254 154 T HN 0.354 nan 8.240 nan 0.000 0.504 155 V N 3.695 123.619 119.914 0.017 0.000 2.444 155 V HA 0.723 4.843 4.120 0.000 0.000 0.294 155 V C -0.001 176.072 176.094 -0.035 0.000 1.022 155 V CA -0.604 61.665 62.300 -0.051 0.000 0.850 155 V CB 1.261 33.015 31.823 -0.116 0.000 0.992 155 V HN 0.843 nan 8.190 nan 0.000 0.426 156 V N 1.829 121.688 119.914 -0.092 0.000 2.960 156 V HA 0.792 4.912 4.120 0.000 0.000 0.315 156 V C 0.121 176.127 176.094 -0.148 0.000 1.087 156 V CA -0.698 61.532 62.300 -0.116 0.000 0.982 156 V CB 1.991 33.718 31.823 -0.159 0.000 1.039 156 V HN 0.762 nan 8.190 nan 0.000 0.437 157 S N 0.607 116.226 115.700 -0.134 0.000 2.585 157 S HA 0.176 4.646 4.470 0.000 0.000 0.273 157 S C 0.963 175.497 174.600 -0.109 0.000 1.339 157 S CA 0.318 58.455 58.200 -0.105 0.000 1.028 157 S CB 0.691 63.845 63.200 -0.077 0.000 0.906 157 S HN 0.945 nan 8.310 nan 0.000 0.528 158 E N 2.377 122.543 120.200 -0.056 0.000 2.209 158 E HA -0.152 4.198 4.350 0.000 0.000 0.196 158 E C 1.855 178.480 176.600 0.042 0.000 0.993 158 E CA 1.095 57.494 56.400 -0.002 0.000 0.819 158 E CB -0.208 29.555 29.700 0.106 0.000 0.745 158 E HN 0.768 nan 8.360 nan 0.000 0.477 159 A N 0.721 123.561 122.820 0.034 0.000 2.209 159 A HA -0.063 4.258 4.320 0.000 0.000 0.212 159 A C 1.035 178.681 177.584 0.103 0.000 1.158 159 A CA 0.705 52.796 52.037 0.089 0.000 0.742 159 A CB -0.085 18.959 19.000 0.074 0.000 0.790 159 A HN 0.124 nan 8.150 nan 0.000 0.472 160 N N -0.694 117.959 118.700 -0.078 0.000 2.275 160 N HA 0.376 5.116 4.740 0.000 0.000 0.236 160 N C -0.847 174.044 175.510 -1.031 0.000 1.154 160 N CA -0.107 52.755 53.050 -0.313 0.000 0.866 160 N CB 0.889 39.243 38.487 -0.220 0.000 1.093 160 N HN 0.423 nan 8.380 nan 0.000 0.515 161 L N -3.329 117.424 121.223 -0.783 0.000 2.568 161 L HA 1.013 5.353 4.340 0.000 0.000 0.257 161 L C -1.372 175.458 176.870 -0.068 0.000 1.024 161 L CA -2.038 52.323 54.840 -0.799 0.000 0.854 161 L CB 0.881 42.588 42.059 -0.586 0.000 1.460 161 L HN -0.195 nan 8.230 nan 0.000 0.409 162 A N 0.505 123.409 122.820 0.140 0.000 2.520 162 A HA 0.808 5.128 4.320 0.000 0.000 0.298 162 A C -0.888 176.926 177.584 0.383 0.000 1.051 162 A CA -0.717 51.574 52.037 0.423 0.000 0.690 162 A CB 1.646 20.919 19.000 0.455 0.000 1.281 162 A HN 0.919 nan 8.150 nan 0.000 0.402 163 R N 1.078 121.857 120.500 0.464 0.000 2.438 163 R HA 0.520 4.861 4.340 0.000 0.000 0.287 163 R C -0.165 176.238 176.300 0.172 0.000 1.077 163 R CA 0.098 56.389 56.100 0.319 0.000 1.034 163 R CB 0.546 30.960 30.300 0.190 0.000 0.993 163 R HN 0.958 nan 8.270 nan 0.000 0.459 164 V N 0.055 120.049 119.914 0.133 0.000 3.155 164 V HA 0.363 4.483 4.120 0.000 0.000 0.313 164 V C -0.416 175.717 176.094 0.065 0.000 1.162 164 V CA -1.197 61.160 62.300 0.095 0.000 1.048 164 V CB 1.509 33.391 31.823 0.099 0.000 1.092 164 V HN 0.818 nan 8.190 nan 0.000 0.447 165 D N 1.338 121.766 120.400 0.048 0.000 2.658 165 D HA -0.038 4.602 4.640 0.000 0.000 0.230 165 D C 0.952 177.268 176.300 0.027 0.000 1.118 165 D CA 0.829 54.845 54.000 0.027 0.000 0.848 165 D CB 0.605 41.413 40.800 0.013 0.000 1.160 165 D HN 0.667 nan 8.370 nan 0.000 0.497 166 D N 3.334 123.745 120.400 0.018 0.000 2.221 166 D HA -0.163 4.477 4.640 0.000 0.000 0.204 166 D C 0.611 176.917 176.300 0.011 0.000 0.982 166 D CA 1.054 55.064 54.000 0.017 0.000 0.857 166 D CB 0.119 40.926 40.800 0.011 0.000 0.934 166 D HN 0.670 nan 8.370 nan 0.000 0.475 167 E N 0.270 120.471 120.200 0.001 0.000 2.394 167 E HA 0.311 4.662 4.350 0.000 0.000 0.191 167 E C 0.045 176.643 176.600 -0.004 0.000 1.044 167 E CA -0.382 56.013 56.400 -0.008 0.000 0.939 167 E CB 0.673 30.358 29.700 -0.025 0.000 1.089 167 E HN 0.082 nan 8.360 nan 0.000 0.456 168 A N 2.006 124.836 122.820 0.018 0.000 2.401 168 A HA 0.096 4.416 4.320 0.000 0.000 0.259 168 A C 0.234 177.850 177.584 0.053 0.000 1.103 168 A CA -0.452 51.611 52.037 0.043 0.000 0.789 168 A CB 0.210 19.248 19.000 0.063 0.000 1.035 168 A HN 0.100 nan 8.150 nan 0.000 0.491 169 N N 2.888 121.638 118.700 0.084 0.000 2.448 169 N HA 0.125 4.866 4.740 0.000 0.000 0.250 169 N C 0.710 176.271 175.510 0.084 0.000 1.136 169 N CA -0.156 52.945 53.050 0.084 0.000 0.953 169 N CB -0.100 38.458 38.487 0.118 0.000 1.251 169 N HN 0.610 nan 8.380 nan 0.000 0.502 170 L N 1.652 122.910 121.223 0.059 0.000 2.447 170 L HA -0.116 4.224 4.340 0.000 0.000 0.225 170 L C 1.757 178.659 176.870 0.053 0.000 1.148 170 L CA 0.895 55.766 54.840 0.051 0.000 0.808 170 L CB -0.153 41.929 42.059 0.039 0.000 0.928 170 L HN 0.549 nan 8.230 nan 0.000 0.448 171 E N -0.435 119.798 120.200 0.055 0.000 2.481 171 E HA -0.074 4.277 4.350 0.000 0.000 0.195 171 E C 1.935 178.555 176.600 0.034 0.000 1.047 171 E CA 0.281 56.711 56.400 0.050 0.000 0.867 171 E CB 0.358 30.087 29.700 0.049 0.000 0.858 171 E HN 0.288 nan 8.360 nan 0.000 0.513 172 R N -1.212 119.302 120.500 0.024 0.000 2.444 172 R HA 0.106 4.446 4.340 0.000 0.000 0.201 172 R C 1.873 178.096 176.300 -0.128 0.000 0.861 172 R CA 0.270 56.339 56.100 -0.052 0.000 1.034 172 R CB -0.491 29.788 30.300 -0.035 0.000 1.347 172 R HN 0.054 nan 8.270 nan 0.000 0.659 173 V N 2.851 122.733 119.914 -0.053 0.000 3.078 173 V HA -0.175 3.945 4.120 0.000 0.000 0.265 173 V C 2.218 178.311 176.094 -0.003 0.000 1.122 173 V CA 1.700 63.971 62.300 -0.049 0.000 1.141 173 V CB -0.666 31.187 31.823 0.051 0.000 0.735 173 V HN 0.504 nan 8.190 nan 0.000 0.498 174 C N -1.153 118.156 119.300 0.016 0.000 2.419 174 C HA -0.060 4.400 4.460 0.000 0.000 0.283 174 C C 2.325 177.351 174.990 0.060 0.000 1.373 174 C CA 0.325 59.374 59.018 0.050 0.000 1.781 174 C CB -1.771 26.006 27.740 0.060 0.000 1.886 174 C HN 0.520 nan 8.230 nan 0.000 0.520 175 L N 0.745 121.979 121.223 0.019 0.000 2.191 175 L HA -0.041 4.299 4.340 0.000 0.000 0.212 175 L C 2.655 179.599 176.870 0.124 0.000 1.103 175 L CA 1.324 56.193 54.840 0.049 0.000 0.769 175 L CB -0.534 41.509 42.059 -0.026 0.000 0.908 175 L HN 0.311 nan 8.230 nan 0.000 0.438 176 I N 0.095 120.725 120.570 0.100 0.000 2.916 176 I HA -0.145 4.025 4.170 0.000 0.000 0.267 176 I C 2.403 178.672 176.117 0.253 0.000 1.263 176 I CA 0.853 62.258 61.300 0.174 0.000 1.471 176 I CB -0.565 37.504 38.000 0.115 0.000 1.089 176 I HN 0.257 nan 8.210 nan 0.000 0.468 177 G N -0.623 108.322 108.800 0.241 0.000 2.509 177 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 177 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 177 G C 1.266 176.421 174.900 0.425 0.000 1.124 177 G CA 1.035 46.320 45.100 0.309 0.000 0.776 177 G HN 0.526 nan 8.290 nan 0.000 0.547 178 C N -2.971 116.558 119.300 0.381 0.000 3.409 178 C HA 0.373 4.833 4.460 0.000 0.000 0.297 178 C C 2.834 178.004 174.990 0.300 0.000 2.229 178 C CA 1.455 60.759 59.018 0.475 0.000 1.497 178 C CB -0.649 27.389 27.740 0.497 0.000 1.699 178 C HN 0.383 nan 8.230 nan 0.000 0.615 179 G N 0.693 109.629 108.800 0.227 0.000 2.514 179 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 179 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 179 G C 1.321 176.289 174.900 0.113 0.000 1.198 179 G CA 1.658 46.857 45.100 0.165 0.000 0.780 179 G HN 0.638 nan 8.290 nan 0.000 0.565 180 F N 2.091 122.030 119.950 -0.018 0.000 2.084 180 F HA -0.058 4.469 4.527 0.000 0.000 0.296 180 F C 2.978 178.731 175.800 -0.079 0.000 1.111 180 F CA 1.892 59.835 58.000 -0.096 0.000 1.224 180 F CB -0.449 38.430 39.000 -0.203 0.000 0.991 180 F HN 0.162 nan 8.300 nan 0.000 0.471 181 S N -0.060 115.520 115.700 -0.200 0.000 2.370 181 S HA -0.216 4.254 4.470 0.000 0.000 0.226 181 S C 2.178 176.625 174.600 -0.255 0.000 1.033 181 S CA 1.552 59.538 58.200 -0.357 0.000 1.011 181 S CB -0.660 62.161 63.200 -0.631 0.000 0.852 181 S HN 0.456 nan 8.310 nan 0.000 0.457 182 S N 1.080 116.633 115.700 -0.244 0.000 2.355 182 S HA -0.025 4.445 4.470 0.000 0.000 0.222 182 S C 2.220 176.754 174.600 -0.110 0.000 1.031 182 S CA 1.140 59.259 58.200 -0.134 0.000 0.993 182 S CB -0.864 62.364 63.200 0.047 0.000 0.859 182 S HN 0.656 nan 8.310 nan 0.000 0.453 183 G N 0.034 108.765 108.800 -0.115 0.000 2.394 183 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 183 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 183 G C 1.278 176.088 174.900 -0.150 0.000 1.176 183 G CA 0.620 45.660 45.100 -0.102 0.000 0.786 183 G HN 0.473 nan 8.290 nan 0.000 0.533 184 Y N 1.992 122.002 120.300 -0.484 0.000 2.070 184 Y HA -0.093 4.457 4.550 0.000 0.000 0.280 184 Y C 2.821 178.582 175.900 -0.231 0.000 1.148 184 Y CA 1.770 59.565 58.100 -0.509 0.000 1.125 184 Y CB -0.747 37.029 38.460 -1.139 0.000 0.975 184 Y HN 0.116 nan 8.280 nan 0.000 0.492 185 G N -0.504 108.235 108.800 -0.101 0.000 2.432 185 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 185 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 185 G C 1.831 176.410 174.900 -0.534 0.000 1.135 185 G CA 0.999 45.749 45.100 -0.584 0.000 0.767 185 G HN 0.648 nan 8.290 nan 0.000 0.550 186 A N 1.172 123.804 122.820 -0.313 0.000 1.908 186 A HA 0.196 4.516 4.320 0.000 0.000 0.218 186 A C 2.802 180.251 177.584 -0.226 0.000 1.181 186 A CA 2.396 54.302 52.037 -0.219 0.000 0.627 186 A CB -0.748 18.185 19.000 -0.112 0.000 0.818 186 A HN 0.744 nan 8.150 nan 0.000 0.445 187 A N -0.312 122.363 122.820 -0.240 0.000 1.854 187 A HA 0.029 4.349 4.320 0.000 0.000 0.214 187 A C 2.154 179.542 177.584 -0.325 0.000 1.192 187 A CA 1.431 53.324 52.037 -0.239 0.000 0.611 187 A CB -0.530 18.354 19.000 -0.194 0.000 0.832 187 A HN 0.472 nan 8.150 nan 0.000 0.442 188 I N -0.153 120.167 120.570 -0.416 0.000 2.193 188 I HA -0.190 3.981 4.170 0.000 0.000 0.240 188 I C 2.111 177.972 176.117 -0.426 0.000 1.084 188 I CA 1.201 62.242 61.300 -0.431 0.000 1.365 188 I CB -0.357 37.327 38.000 -0.527 0.000 1.064 188 I HN 0.304 nan 8.210 nan 0.000 0.410 189 N N -0.072 118.298 118.700 -0.551 0.000 2.278 189 N HA -0.040 4.700 4.740 0.000 0.000 0.181 189 N C 1.831 177.153 175.510 -0.314 0.000 1.023 189 N CA 1.492 54.249 53.050 -0.488 0.000 0.862 189 N CB -0.352 37.702 38.487 -0.721 0.000 1.003 189 N HN 0.260 nan 8.380 nan 0.000 0.431 190 T N 1.136 115.520 114.554 -0.283 0.000 2.755 190 T HA 0.117 4.467 4.350 0.000 0.000 0.251 190 T C 2.023 176.655 174.700 -0.112 0.000 1.044 190 T CA 1.143 63.145 62.100 -0.163 0.000 1.154 190 T CB -0.371 68.422 68.868 -0.124 0.000 0.866 190 T HN 0.244 nan 8.240 nan 0.000 0.416 191 A N 1.048 123.795 122.820 -0.121 0.000 2.015 191 A HA 0.028 4.348 4.320 0.000 0.000 0.219 191 A C 0.976 178.465 177.584 -0.159 0.000 1.163 191 A CA 1.025 53.023 52.037 -0.065 0.000 0.646 191 A CB -0.530 18.425 19.000 -0.075 0.000 0.806 191 A HN 0.609 nan 8.150 nan 0.000 0.448 192 K N -0.963 119.289 120.400 -0.248 0.000 3.150 192 K HA -0.115 4.205 4.320 0.000 0.000 0.267 192 K C -0.461 175.860 176.600 -0.466 0.000 1.028 192 K CA 0.344 56.474 56.287 -0.262 0.000 0.753 192 K CB -2.226 30.200 32.500 -0.123 0.000 1.288 192 K HN 0.263 nan 8.250 nan 0.000 0.473 193 V N 1.521 121.039 119.914 -0.659 0.000 2.694 193 V HA -0.043 4.077 4.120 0.000 0.000 0.306 193 V C 1.300 177.124 176.094 -0.450 0.000 1.054 193 V CA 0.919 62.661 62.300 -0.929 0.000 1.161 193 V CB 0.875 32.363 31.823 -0.558 0.000 0.916 193 V HN 0.503 nan 8.190 nan 0.000 0.490 194 T N 3.973 118.356 114.554 -0.285 0.000 2.945 194 T HA 0.567 4.917 4.350 0.000 0.000 0.286 194 T C -2.792 171.909 174.700 0.001 0.000 1.025 194 T CA -2.498 59.570 62.100 -0.053 0.000 1.039 194 T CB 1.772 70.676 68.868 0.060 0.000 1.068 194 T HN 0.411 nan 8.240 nan 0.000 0.497 195 P HA 0.273 nan 4.420 nan 0.000 0.265 195 P C 1.168 178.489 177.300 0.035 0.000 1.193 195 P CA 1.158 64.266 63.100 0.014 0.000 0.765 195 P CB 0.165 31.869 31.700 0.006 0.000 0.823 196 G N 1.714 110.539 108.800 0.042 0.000 2.184 196 G HA2 -0.266 3.695 3.960 0.000 0.000 0.264 196 G HA3 -0.266 3.695 3.960 0.000 0.000 0.264 196 G C 0.488 175.436 174.900 0.081 0.000 0.975 196 G CA 0.437 45.568 45.100 0.050 0.000 0.642 196 G HN 0.792 nan 8.290 nan 0.000 0.536 197 S N -0.683 115.088 115.700 0.118 0.000 2.624 197 S HA 0.661 5.132 4.470 0.000 0.000 0.263 197 S C 0.126 174.830 174.600 0.173 0.000 1.287 197 S CA 0.661 58.980 58.200 0.198 0.000 0.990 197 S CB 1.759 65.197 63.200 0.397 0.000 0.950 197 S HN 0.576 nan 8.310 nan 0.000 0.561 198 T N 1.086 115.756 114.554 0.193 0.000 2.797 198 T HA 0.599 4.950 4.350 0.000 0.000 0.279 198 T C -0.583 174.225 174.700 0.181 0.000 0.991 198 T CA -0.463 61.721 62.100 0.140 0.000 0.979 198 T CB 0.280 69.205 68.868 0.096 0.000 0.943 198 T HN 0.814 nan 8.240 nan 0.000 0.444 199 C N 2.228 121.612 119.300 0.140 0.000 2.667 199 C HA 0.982 5.442 4.460 0.000 0.000 0.323 199 C C 0.070 175.107 174.990 0.078 0.000 1.214 199 C CA -0.927 58.181 59.018 0.151 0.000 1.721 199 C CB 1.162 28.982 27.740 0.134 0.000 2.275 199 C HN 0.997 nan 8.230 nan 0.000 0.491 200 A N 1.075 123.947 122.820 0.088 0.000 2.359 200 A HA 0.758 5.078 4.320 0.000 0.000 0.303 200 A C -1.284 176.313 177.584 0.022 0.000 1.066 200 A CA -0.255 51.779 52.037 -0.004 0.000 0.730 200 A CB 0.904 19.926 19.000 0.037 0.000 1.211 200 A HN 0.731 nan 8.150 nan 0.000 0.439 201 V N 3.028 122.887 119.914 -0.093 0.000 2.378 201 V HA 0.457 4.577 4.120 0.000 0.000 0.288 201 V C -1.107 174.923 176.094 -0.107 0.000 1.016 201 V CA -0.258 62.044 62.300 0.004 0.000 0.840 201 V CB 0.863 32.701 31.823 0.025 0.000 0.994 201 V HN 0.710 nan 8.190 nan 0.000 0.431 202 F N 2.657 122.642 119.950 0.057 0.000 2.410 202 F HA 0.744 5.271 4.527 0.000 0.000 0.349 202 F C 0.871 176.705 175.800 0.056 0.000 1.117 202 F CA -0.155 57.881 58.000 0.060 0.000 1.104 202 F CB 1.636 40.665 39.000 0.048 0.000 1.122 202 F HN 0.752 nan 8.300 nan 0.000 0.483 203 G N 3.885 112.799 108.800 0.191 0.000 3.409 203 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 203 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 203 G C -0.883 174.073 174.900 0.094 0.000 1.017 203 G CA -1.058 44.120 45.100 0.130 0.000 0.854 203 G HN 0.729 nan 8.290 nan 0.000 0.508 204 L N 2.895 124.157 121.223 0.065 0.000 3.096 204 L HA 0.470 4.810 4.340 0.000 0.000 0.247 204 L C 1.550 178.448 176.870 0.047 0.000 1.321 204 L CA 0.028 54.904 54.840 0.059 0.000 1.044 204 L CB 0.094 42.188 42.059 0.059 0.000 1.434 204 L HN 0.751 nan 8.230 nan 0.000 0.533 205 G N -0.961 107.872 108.800 0.054 0.000 2.531 205 G HA2 0.057 4.017 3.960 0.000 0.000 0.253 205 G HA3 0.057 4.017 3.960 0.000 0.000 0.253 205 G C 1.009 175.949 174.900 0.066 0.000 1.439 205 G CA -0.004 45.128 45.100 0.054 0.000 1.056 205 G HN 0.245 nan 8.290 nan 0.000 0.555 206 C N -1.409 117.935 119.300 0.072 0.000 2.413 206 C HA -0.069 4.391 4.460 0.000 0.000 0.277 206 C C 2.997 178.038 174.990 0.085 0.000 1.265 206 C CA 1.356 60.425 59.018 0.084 0.000 1.752 206 C CB -1.030 26.765 27.740 0.092 0.000 1.998 206 C HN 0.301 nan 8.230 nan 0.000 0.489 207 V N 1.229 121.190 119.914 0.078 0.000 2.270 207 V HA 0.005 4.125 4.120 0.000 0.000 0.245 207 V C 2.874 178.998 176.094 0.050 0.000 1.043 207 V CA 2.328 64.665 62.300 0.060 0.000 1.014 207 V CB -1.598 30.267 31.823 0.070 0.000 0.645 207 V HN 0.661 nan 8.190 nan 0.000 0.447 208 G N -0.196 108.643 108.800 0.065 0.000 2.440 208 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 208 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 208 G C 1.603 176.541 174.900 0.064 0.000 1.154 208 G CA 0.960 46.100 45.100 0.067 0.000 0.767 208 G HN 0.448 nan 8.290 nan 0.000 0.552 209 L N 0.703 121.968 121.223 0.071 0.000 2.046 209 L HA -0.081 4.259 4.340 0.000 0.000 0.208 209 L C 3.155 180.077 176.870 0.087 0.000 1.077 209 L CA 1.274 56.162 54.840 0.080 0.000 0.747 209 L CB -0.383 41.726 42.059 0.084 0.000 0.896 209 L HN 0.177 nan 8.230 nan 0.000 0.432 210 S N -0.113 115.633 115.700 0.077 0.000 2.402 210 S HA -0.098 4.372 4.470 0.000 0.000 0.229 210 S C 2.156 176.758 174.600 0.003 0.000 1.021 210 S CA 1.024 59.247 58.200 0.039 0.000 0.974 210 S CB -0.176 62.975 63.200 -0.082 0.000 0.800 210 S HN 0.485 nan 8.310 nan 0.000 0.484 211 A N 1.403 124.226 122.820 0.005 0.000 1.930 211 A HA 0.034 4.354 4.320 0.000 0.000 0.217 211 A C 2.017 179.617 177.584 0.027 0.000 1.175 211 A CA 0.905 52.940 52.037 -0.004 0.000 0.627 211 A CB -0.574 18.431 19.000 0.008 0.000 0.815 211 A HN 0.476 nan 8.150 nan 0.000 0.443 212 I N -0.348 120.254 120.570 0.053 0.000 2.252 212 I HA -0.241 3.929 4.170 0.000 0.000 0.245 212 I C 2.261 178.433 176.117 0.091 0.000 1.102 212 I CA 1.198 62.535 61.300 0.063 0.000 1.385 212 I CB -0.267 37.774 38.000 0.068 0.000 1.064 212 I HN 0.307 nan 8.210 nan 0.000 0.414 213 I N 0.593 121.240 120.570 0.128 0.000 2.226 213 I HA -0.230 3.940 4.170 0.000 0.000 0.245 213 I C 2.657 178.930 176.117 0.260 0.000 1.100 213 I CA 1.628 63.046 61.300 0.197 0.000 1.374 213 I CB -0.884 37.249 38.000 0.221 0.000 1.057 213 I HN 0.273 nan 8.210 nan 0.000 0.413 214 G N 0.095 109.033 108.800 0.229 0.000 2.421 214 G HA2 -0.251 3.710 3.960 0.000 0.000 0.216 214 G HA3 -0.251 3.710 3.960 0.000 0.000 0.216 214 G C 1.724 176.609 174.900 -0.025 0.000 1.171 214 G CA 1.000 46.125 45.100 0.042 0.000 0.775 214 G HN 0.406 nan 8.290 nan 0.000 0.543 215 C N 0.186 119.478 119.300 -0.013 0.000 2.413 215 C HA 0.014 4.474 4.460 0.000 0.000 0.276 215 C C 2.764 177.764 174.990 0.016 0.000 1.248 215 C CA 1.231 60.234 59.018 -0.025 0.000 1.742 215 C CB -0.514 27.226 27.740 0.000 0.000 2.017 215 C HN 0.479 nan 8.230 nan 0.000 0.481 216 K N 1.110 121.548 120.400 0.064 0.000 2.026 216 K HA -0.066 4.254 4.320 0.000 0.000 0.208 216 K C 1.480 178.137 176.600 0.095 0.000 1.048 216 K CA 1.596 57.932 56.287 0.082 0.000 0.929 216 K CB -0.571 31.994 32.500 0.107 0.000 0.713 216 K HN 0.304 nan 8.250 nan 0.000 0.439 217 I N 0.929 121.584 120.570 0.142 0.000 2.286 217 I HA -0.157 4.013 4.170 0.000 0.000 0.248 217 I C 1.978 178.141 176.117 0.076 0.000 1.115 217 I CA 1.465 62.864 61.300 0.165 0.000 1.392 217 I CB -0.723 37.466 38.000 0.316 0.000 1.065 217 I HN 0.227 nan 8.210 nan 0.000 0.418 218 A N -0.354 122.470 122.820 0.008 0.000 2.168 218 A HA 0.303 4.624 4.320 0.000 0.000 0.215 218 A C 1.962 179.533 177.584 -0.022 0.000 1.152 218 A CA 0.970 52.979 52.037 -0.046 0.000 0.716 218 A CB -0.890 18.032 19.000 -0.130 0.000 0.794 218 A HN 0.624 nan 8.150 nan 0.000 0.465 219 G N -2.298 106.508 108.800 0.010 0.000 2.144 219 G HA2 0.152 4.113 3.960 0.000 0.000 0.218 219 G HA3 0.152 4.113 3.960 0.000 0.000 0.218 219 G C 0.388 175.302 174.900 0.024 0.000 0.988 219 G CA 0.173 45.286 45.100 0.020 0.000 0.659 219 G HN 1.577 nan 8.290 nan 0.000 0.522 220 A N 0.442 123.275 122.820 0.022 0.000 2.531 220 A HA 0.594 4.914 4.320 0.000 0.000 0.236 220 A C 1.662 179.275 177.584 0.047 0.000 1.062 220 A CA 1.380 53.443 52.037 0.043 0.000 0.760 220 A CB 0.303 19.329 19.000 0.044 0.000 0.995 220 A HN 1.716 nan 8.150 nan 0.000 0.501 221 S N 1.369 117.102 115.700 0.055 0.000 2.503 221 S HA 0.195 4.665 4.470 0.000 0.000 0.217 221 S C 0.724 175.349 174.600 0.041 0.000 0.999 221 S CA 0.311 58.538 58.200 0.045 0.000 0.914 221 S CB 0.051 63.277 63.200 0.044 0.000 0.782 221 S HN 0.787 nan 8.310 nan 0.000 0.520 222 R N 0.249 120.778 120.500 0.047 0.000 2.564 222 R HA 0.619 4.959 4.340 0.000 0.000 0.284 222 R C -2.103 174.219 176.300 0.037 0.000 1.031 222 R CA -0.586 55.535 56.100 0.035 0.000 0.904 222 R CB 1.288 31.608 30.300 0.033 0.000 1.199 222 R HN 0.290 nan 8.270 nan 0.000 0.443 223 I N 6.588 127.170 120.570 0.020 0.000 2.448 223 I HA 0.331 4.501 4.170 0.000 0.000 0.281 223 I C -0.304 175.804 176.117 -0.016 0.000 1.027 223 I CA -0.623 60.687 61.300 0.015 0.000 1.111 223 I CB 1.794 39.809 38.000 0.025 0.000 1.236 223 I HN 0.467 nan 8.210 nan 0.000 0.452 224 I N 5.515 126.063 120.570 -0.037 0.000 2.325 224 I HA 0.445 4.615 4.170 0.000 0.000 0.291 224 I C 0.609 176.650 176.117 -0.126 0.000 1.019 224 I CA -0.297 60.950 61.300 -0.089 0.000 1.302 224 I CB 1.346 39.284 38.000 -0.103 0.000 1.401 224 I HN 0.570 nan 8.210 nan 0.000 0.485 225 A N 8.019 130.773 122.820 -0.110 0.000 2.260 225 A HA 0.772 5.092 4.320 0.000 0.000 0.308 225 A C -0.624 176.927 177.584 -0.054 0.000 1.254 225 A CA -0.346 51.655 52.037 -0.060 0.000 0.874 225 A CB 0.248 19.275 19.000 0.045 0.000 1.153 225 A HN 0.603 nan 8.150 nan 0.000 0.527 226 I N 2.333 122.843 120.570 -0.100 0.000 2.465 226 I HA 0.542 4.712 4.170 0.000 0.000 0.291 226 I C -0.382 175.807 176.117 0.120 0.000 1.014 226 I CA 0.020 61.294 61.300 -0.042 0.000 1.093 226 I CB 2.068 39.833 38.000 -0.391 0.000 1.267 226 I HN 0.615 nan 8.210 nan 0.000 0.431 227 D N 4.200 124.742 120.400 0.236 0.000 2.706 227 D HA 0.320 4.961 4.640 0.000 0.000 0.225 227 D C 0.253 176.585 176.300 0.053 0.000 1.241 227 D CA -0.399 53.657 54.000 0.094 0.000 0.784 227 D CB 2.002 42.774 40.800 -0.048 0.000 1.521 227 D HN 0.507 nan 8.370 nan 0.000 0.461 228 I N -0.444 120.139 120.570 0.022 0.000 3.564 228 I HA 0.224 4.394 4.170 0.000 0.000 0.294 228 I C 0.505 176.584 176.117 -0.063 0.000 1.289 228 I CA 0.077 61.386 61.300 0.015 0.000 1.325 228 I CB -0.087 37.931 38.000 0.031 0.000 1.039 228 I HN -0.048 nan 8.210 nan 0.000 0.474 229 N N 2.214 120.815 118.700 -0.164 0.000 2.621 229 N HA 0.272 5.012 4.740 0.000 0.000 0.237 229 N C 1.095 176.311 175.510 -0.490 0.000 0.997 229 N CA -0.142 52.776 53.050 -0.220 0.000 0.918 229 N CB 1.513 39.907 38.487 -0.154 0.000 1.122 229 N HN 0.219 nan 8.380 nan 0.000 0.510 230 G N 1.903 110.433 108.800 -0.450 0.000 2.479 230 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 230 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 230 G C 1.029 175.645 174.900 -0.473 0.000 1.115 230 G CA 0.492 45.201 45.100 -0.652 0.000 0.757 230 G HN 0.560 nan 8.290 nan 0.000 0.560 231 E N 0.474 120.511 120.200 -0.272 0.000 2.409 231 E HA -0.052 4.298 4.350 0.000 0.000 0.198 231 E C 1.982 178.496 176.600 -0.144 0.000 1.024 231 E CA 0.538 56.855 56.400 -0.138 0.000 0.861 231 E CB 0.016 29.667 29.700 -0.081 0.000 0.788 231 E HN 0.291 nan 8.360 nan 0.000 0.521 232 K N -0.109 120.120 120.400 -0.285 0.000 2.400 232 K HA 0.049 4.369 4.320 0.000 0.000 0.194 232 K C 1.661 178.231 176.600 -0.050 0.000 1.033 232 K CA 0.102 56.285 56.287 -0.173 0.000 1.021 232 K CB -0.120 32.266 32.500 -0.190 0.000 0.808 232 K HN 0.096 nan 8.250 nan 0.000 0.505 233 F N 1.454 121.412 119.950 0.014 0.000 2.113 233 F HA -0.025 4.502 4.527 0.000 0.000 0.297 233 F C -0.589 175.218 175.800 0.013 0.000 1.103 233 F CA 0.183 58.188 58.000 0.009 0.000 1.248 233 F CB -1.993 37.010 39.000 0.005 0.000 0.999 233 F HN 0.037 nan 8.300 nan 0.000 0.475 234 P HA -0.229 nan 4.420 nan 0.000 0.216 234 P C 1.643 178.999 177.300 0.093 0.000 1.157 234 P CA 2.105 65.276 63.100 0.118 0.000 0.880 234 P CB -0.064 31.684 31.700 0.081 0.000 0.791 235 K N -0.845 119.607 120.400 0.085 0.000 2.155 235 K HA -0.015 4.305 4.320 0.000 0.000 0.203 235 K C 2.006 178.657 176.600 0.086 0.000 1.052 235 K CA 1.036 57.367 56.287 0.072 0.000 0.948 235 K CB -0.484 32.051 32.500 0.059 0.000 0.728 235 K HN -0.054 nan 8.250 nan 0.000 0.448 236 A N 1.560 124.448 122.820 0.113 0.000 1.902 236 A HA -0.193 4.127 4.320 0.000 0.000 0.217 236 A C 1.843 179.480 177.584 0.089 0.000 1.181 236 A CA 1.652 53.759 52.037 0.115 0.000 0.623 236 A CB -0.311 18.793 19.000 0.174 0.000 0.818 236 A HN 0.266 nan 8.150 nan 0.000 0.443 237 K N -0.331 120.121 120.400 0.087 0.000 2.057 237 K HA 0.012 4.332 4.320 0.000 0.000 0.206 237 K C 2.242 178.874 176.600 0.054 0.000 1.050 237 K CA 0.998 57.319 56.287 0.055 0.000 0.935 237 K CB -0.320 32.208 32.500 0.046 0.000 0.715 237 K HN 0.423 nan 8.250 nan 0.000 0.439 238 A N 1.124 123.980 122.820 0.060 0.000 2.024 238 A HA -0.115 4.206 4.320 0.000 0.000 0.220 238 A C 1.859 179.481 177.584 0.064 0.000 1.164 238 A CA 1.273 53.343 52.037 0.056 0.000 0.643 238 A CB -0.425 18.608 19.000 0.054 0.000 0.806 238 A HN 0.196 nan 8.150 nan 0.000 0.451 239 L N -2.082 119.184 121.223 0.072 0.000 2.607 239 L HA 0.293 4.633 4.340 0.000 0.000 0.228 239 L C 1.569 178.488 176.870 0.083 0.000 1.123 239 L CA 0.548 55.438 54.840 0.084 0.000 0.890 239 L CB 0.276 42.390 42.059 0.092 0.000 1.103 239 L HN 0.567 nan 8.230 nan 0.000 0.468 240 G N -0.619 108.221 108.800 0.066 0.000 2.421 240 G HA2 -0.166 3.794 3.960 0.000 0.000 0.188 240 G HA3 -0.166 3.794 3.960 0.000 0.000 0.188 240 G C 0.442 175.367 174.900 0.042 0.000 1.001 240 G CA -0.243 44.892 45.100 0.059 0.000 0.693 240 G HN 0.317 nan 8.290 nan 0.000 0.479 241 A N 1.195 124.038 122.820 0.039 0.000 2.546 241 A HA 0.516 4.836 4.320 0.000 0.000 0.243 241 A C 1.648 179.231 177.584 -0.001 0.000 1.063 241 A CA 1.889 53.937 52.037 0.017 0.000 0.757 241 A CB 0.176 19.187 19.000 0.019 0.000 0.991 241 A HN 1.425 nan 8.150 nan 0.000 0.503 242 T N -0.573 113.974 114.554 -0.013 0.000 3.040 242 T HA 0.228 4.578 4.350 0.000 0.000 0.252 242 T C 0.002 174.673 174.700 -0.048 0.000 1.064 242 T CA 0.988 63.076 62.100 -0.019 0.000 1.110 242 T CB -0.207 68.657 68.868 -0.008 0.000 0.921 242 T HN 0.627 nan 8.240 nan 0.000 0.480 243 D N -0.491 119.864 120.400 -0.074 0.000 2.732 243 D HA 0.619 5.259 4.640 0.000 0.000 0.229 243 D C -1.489 174.694 176.300 -0.195 0.000 1.152 243 D CA -0.466 53.462 54.000 -0.120 0.000 0.854 243 D CB 1.862 42.603 40.800 -0.098 0.000 1.590 243 D HN 0.200 nan 8.370 nan 0.000 0.468 244 C N 1.708 120.817 119.300 -0.319 0.000 2.441 244 C HA 0.667 5.127 4.460 0.000 0.000 0.318 244 C C -0.921 173.715 174.990 -0.589 0.000 1.222 244 C CA -0.700 57.953 59.018 -0.609 0.000 1.474 244 C CB 0.135 27.222 27.740 -1.088 0.000 2.125 244 C HN 0.448 nan 8.230 nan 0.000 0.479 245 L N 3.638 124.608 121.223 -0.422 0.000 2.410 245 L HA 0.520 4.860 4.340 0.000 0.000 0.270 245 L C -0.544 176.392 176.870 0.110 0.000 0.983 245 L CA -0.315 54.426 54.840 -0.164 0.000 0.822 245 L CB 1.538 43.540 42.059 -0.095 0.000 1.285 245 L HN 0.600 nan 8.230 nan 0.000 0.409 246 N N 3.773 122.585 118.700 0.186 0.000 2.511 246 N HA 0.322 5.062 4.740 0.000 0.000 0.249 246 N C -2.139 173.458 175.510 0.146 0.000 0.971 246 N CA -2.055 51.167 53.050 0.288 0.000 0.938 246 N CB 2.274 40.961 38.487 0.333 0.000 1.131 246 N HN 0.203 nan 8.380 nan 0.000 0.505 247 P HA -0.112 nan 4.420 nan 0.000 0.217 247 P C 1.036 178.383 177.300 0.078 0.000 1.148 247 P CA 1.067 64.227 63.100 0.100 0.000 0.828 247 P CB 0.396 32.164 31.700 0.114 0.000 0.783 248 R N -0.181 120.365 120.500 0.077 0.000 2.237 248 R HA -0.050 4.290 4.340 0.000 0.000 0.219 248 R C 1.255 177.588 176.300 0.055 0.000 1.080 248 R CA 0.994 57.129 56.100 0.058 0.000 0.995 248 R CB -0.636 29.695 30.300 0.050 0.000 0.875 248 R HN 0.457 nan 8.270 nan 0.000 0.462 249 E N 0.083 120.322 120.200 0.066 0.000 2.548 249 E HA 0.134 4.484 4.350 0.000 0.000 0.206 249 E C -0.665 175.960 176.600 0.042 0.000 1.005 249 E CA -0.186 56.247 56.400 0.055 0.000 0.951 249 E CB 0.512 30.253 29.700 0.068 0.000 1.035 249 E HN -0.077 nan 8.360 nan 0.000 0.470 250 L N 0.971 122.220 121.223 0.043 0.000 2.329 250 L HA 0.212 4.552 4.340 0.000 0.000 0.279 250 L C 0.676 177.564 176.870 0.029 0.000 1.014 250 L CA -0.196 54.664 54.840 0.033 0.000 0.814 250 L CB 1.548 43.628 42.059 0.036 0.000 1.257 250 L HN -0.167 nan 8.230 nan 0.000 0.424 251 D N 1.016 121.429 120.400 0.022 0.000 2.323 251 D HA 0.013 4.654 4.640 0.000 0.000 0.209 251 D C 0.174 176.486 176.300 0.019 0.000 0.973 251 D CA 0.911 54.923 54.000 0.019 0.000 0.874 251 D CB 0.391 41.199 40.800 0.014 0.000 0.930 251 D HN 0.439 nan 8.370 nan 0.000 0.521 252 K N 0.547 120.960 120.400 0.021 0.000 2.208 252 K HA 0.463 4.783 4.320 0.000 0.000 0.247 252 K C -2.642 173.976 176.600 0.029 0.000 0.953 252 K CA -1.994 54.305 56.287 0.020 0.000 0.837 252 K CB 1.359 33.869 32.500 0.016 0.000 1.131 252 K HN -0.263 nan 8.250 nan 0.000 0.431 253 P HA -0.110 nan 4.420 nan 0.000 0.265 253 P C 0.861 178.195 177.300 0.057 0.000 1.193 253 P CA 0.001 63.126 63.100 0.042 0.000 0.765 253 P CB 0.617 32.336 31.700 0.032 0.000 0.823 254 V N 3.548 123.512 119.914 0.084 0.000 2.453 254 V HA -0.299 3.822 4.120 0.000 0.000 0.252 254 V C 2.111 178.274 176.094 0.114 0.000 1.068 254 V CA 2.286 64.648 62.300 0.104 0.000 1.070 254 V CB -0.868 31.050 31.823 0.158 0.000 0.664 254 V HN 0.658 nan 8.190 nan 0.000 0.461 255 Q N -1.082 118.793 119.800 0.126 0.000 2.167 255 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 255 Q C 1.646 177.682 176.000 0.060 0.000 0.970 255 Q CA 1.997 57.870 55.803 0.116 0.000 0.855 255 Q CB -0.732 28.056 28.738 0.082 0.000 0.911 255 Q HN 0.610 nan 8.270 nan 0.000 0.438 256 D N 1.151 121.575 120.400 0.041 0.000 2.149 256 D HA -0.047 4.593 4.640 0.000 0.000 0.201 256 D C 2.217 178.527 176.300 0.016 0.000 0.972 256 D CA 0.905 54.917 54.000 0.020 0.000 0.835 256 D CB 0.009 40.818 40.800 0.014 0.000 0.966 256 D HN 0.118 nan 8.370 nan 0.000 0.476 257 V N 1.355 121.282 119.914 0.022 0.000 2.358 257 V HA -0.193 3.927 4.120 0.000 0.000 0.246 257 V C 2.530 178.626 176.094 0.004 0.000 1.047 257 V CA 1.028 63.334 62.300 0.010 0.000 1.035 257 V CB -0.325 31.504 31.823 0.010 0.000 0.658 257 V HN 0.166 nan 8.190 nan 0.000 0.452 258 I N 0.024 120.603 120.570 0.015 0.000 2.179 258 I HA -0.238 3.933 4.170 0.000 0.000 0.242 258 I C 2.567 178.687 176.117 0.005 0.000 1.088 258 I CA 1.860 63.165 61.300 0.008 0.000 1.357 258 I CB -0.691 37.330 38.000 0.035 0.000 1.051 258 I HN 0.308 nan 8.210 nan 0.000 0.409 259 T N 0.242 114.801 114.554 0.008 0.000 2.684 259 T HA -0.196 4.154 4.350 0.000 0.000 0.267 259 T C 1.743 176.436 174.700 -0.012 0.000 1.036 259 T CA 1.498 63.593 62.100 -0.008 0.000 1.148 259 T CB -0.266 68.595 68.868 -0.011 0.000 0.863 259 T HN 0.428 nan 8.240 nan 0.000 0.436 260 E N 0.442 120.638 120.200 -0.008 0.000 2.106 260 E HA -0.036 4.314 4.350 0.000 0.000 0.192 260 E C 2.084 178.678 176.600 -0.010 0.000 0.984 260 E CA 0.616 57.011 56.400 -0.009 0.000 0.806 260 E CB -0.210 29.486 29.700 -0.007 0.000 0.750 260 E HN 0.227 nan 8.360 nan 0.000 0.458 261 L N 0.886 122.102 121.223 -0.011 0.000 2.275 261 L HA -0.077 4.263 4.340 0.000 0.000 0.215 261 L C 2.074 178.938 176.870 -0.010 0.000 1.119 261 L CA 1.685 56.517 54.840 -0.014 0.000 0.790 261 L CB -0.068 41.978 42.059 -0.021 0.000 0.919 261 L HN 0.148 nan 8.230 nan 0.000 0.443 262 T N -4.223 110.325 114.554 -0.009 0.000 3.044 262 T HA 0.475 4.825 4.350 0.000 0.000 0.260 262 T C 0.897 175.592 174.700 -0.008 0.000 1.019 262 T CA 0.121 62.218 62.100 -0.004 0.000 0.921 262 T CB 0.048 68.914 68.868 -0.003 0.000 1.053 262 T HN 0.481 nan 8.240 nan 0.000 0.533 263 A N 0.098 122.911 122.820 -0.012 0.000 2.667 263 A HA 0.224 4.544 4.320 0.000 0.000 0.298 263 A C 1.471 179.037 177.584 -0.031 0.000 1.483 263 A CA 0.951 52.978 52.037 -0.016 0.000 0.738 263 A CB -1.952 17.044 19.000 -0.008 0.000 1.067 263 A HN 2.027 nan 8.150 nan 0.000 0.451 264 G N -2.793 105.981 108.800 -0.042 0.000 2.738 264 G HA2 0.580 4.540 3.960 0.000 0.000 0.195 264 G HA3 0.580 4.540 3.960 0.000 0.000 0.195 264 G C 0.688 175.533 174.900 -0.090 0.000 1.001 264 G CA 1.056 46.111 45.100 -0.074 0.000 0.759 264 G HN 3.076 nan 8.290 nan 0.000 0.494 265 G N -1.662 107.102 108.800 -0.060 0.000 2.384 265 G HA2 0.468 4.428 3.960 0.000 0.000 0.668 265 G HA3 0.468 4.428 3.960 0.000 0.000 0.668 265 G C -0.121 174.753 174.900 -0.043 0.000 1.280 265 G CA 0.287 45.354 45.100 -0.054 0.000 0.992 265 G HN 1.856 nan 8.290 nan 0.000 0.512 266 V N -2.263 117.637 119.914 -0.023 0.000 2.966 266 V HA 0.762 4.882 4.120 0.000 0.000 0.317 266 V C 0.943 177.014 176.094 -0.038 0.000 1.070 266 V CA 0.386 62.690 62.300 0.006 0.000 1.008 266 V CB 1.854 33.709 31.823 0.053 0.000 1.070 266 V HN 0.710 nan 8.190 nan 0.000 0.457 267 D N 0.178 120.570 120.400 -0.013 0.000 2.162 267 D HA 0.041 4.681 4.640 0.000 0.000 0.203 267 D C -0.293 175.716 176.300 -0.486 0.000 0.967 267 D CA 2.067 55.957 54.000 -0.183 0.000 0.840 267 D CB 0.046 40.751 40.800 -0.159 0.000 0.972 267 D HN 0.693 nan 8.370 nan 0.000 0.482 268 Y N -0.188 120.173 120.300 0.101 0.000 2.406 268 Y HA 0.305 4.856 4.550 0.000 0.000 0.340 268 Y C 0.009 175.959 175.900 0.083 0.000 0.975 268 Y CA -1.113 57.035 58.100 0.080 0.000 1.056 268 Y CB 2.079 40.573 38.460 0.058 0.000 1.210 268 Y HN -0.273 nan 8.280 nan 0.000 0.448 269 S N 2.965 118.803 115.700 0.229 0.000 2.536 269 S HA 0.908 5.378 4.470 0.000 0.000 0.298 269 S C -1.424 173.302 174.600 0.210 0.000 1.083 269 S CA -0.786 57.559 58.200 0.240 0.000 0.995 269 S CB 1.495 64.849 63.200 0.255 0.000 1.058 269 S HN 0.564 nan 8.310 nan 0.000 0.488 270 L N 2.347 123.710 121.223 0.234 0.000 2.404 270 L HA 0.464 4.804 4.340 0.000 0.000 0.272 270 L C -0.930 176.078 176.870 0.229 0.000 0.980 270 L CA -0.441 54.500 54.840 0.167 0.000 0.836 270 L CB 1.882 44.006 42.059 0.107 0.000 1.238 270 L HN 0.724 nan 8.230 nan 0.000 0.408 271 D N 2.156 122.643 120.400 0.144 0.000 2.380 271 D HA 0.202 4.842 4.640 0.000 0.000 0.230 271 D C -0.124 176.244 176.300 0.113 0.000 1.154 271 D CA -0.235 53.842 54.000 0.127 0.000 0.859 271 D CB 1.170 41.957 40.800 -0.022 0.000 1.045 271 D HN 0.534 nan 8.370 nan 0.000 0.495 272 C N 3.596 122.987 119.300 0.151 0.000 2.647 272 C HA 0.584 5.044 4.460 0.000 0.000 0.296 272 C C 1.454 176.508 174.990 0.106 0.000 1.403 272 C CA -0.039 59.045 59.018 0.110 0.000 1.781 272 C CB -1.117 26.683 27.740 0.101 0.000 2.464 272 C HN 0.691 nan 8.230 nan 0.000 0.559 273 A N 0.269 123.155 122.820 0.110 0.000 2.042 273 A HA 0.595 4.915 4.320 0.000 0.000 0.204 273 A C 1.712 179.330 177.584 0.057 0.000 1.712 273 A CA 1.040 53.133 52.037 0.092 0.000 0.890 273 A CB -0.775 18.298 19.000 0.122 0.000 1.176 273 A HN 1.191 nan 8.150 nan 0.000 0.573 274 G N 0.149 108.970 108.800 0.035 0.000 2.132 274 G HA2 -0.111 3.850 3.960 0.000 0.000 0.228 274 G HA3 -0.111 3.850 3.960 0.000 0.000 0.228 274 G C 0.379 175.281 174.900 0.003 0.000 1.000 274 G CA 0.977 46.085 45.100 0.013 0.000 0.693 274 G HN 1.576 nan 8.290 nan 0.000 0.515 275 T N -3.093 111.460 114.554 -0.002 0.000 2.902 275 T HA 0.775 5.125 4.350 0.000 0.000 0.280 275 T C 1.766 176.452 174.700 -0.025 0.000 0.992 275 T CA 0.396 62.494 62.100 -0.003 0.000 1.015 275 T CB 1.786 70.659 68.868 0.010 0.000 1.044 275 T HN 1.414 nan 8.240 nan 0.000 0.520 276 A N 0.343 123.152 122.820 -0.019 0.000 1.978 276 A HA -0.133 4.187 4.320 0.000 0.000 0.220 276 A C 2.417 179.974 177.584 -0.044 0.000 1.170 276 A CA 1.956 53.975 52.037 -0.029 0.000 0.636 276 A CB -1.119 17.870 19.000 -0.017 0.000 0.810 276 A HN 0.936 nan 8.150 nan 0.000 0.448 277 Q N -0.959 118.821 119.800 -0.034 0.000 2.049 277 Q HA -0.123 4.218 4.340 0.000 0.000 0.198 277 Q C 2.417 178.363 176.000 -0.090 0.000 0.971 277 Q CA 2.173 57.953 55.803 -0.038 0.000 0.833 277 Q CB -0.212 28.525 28.738 -0.003 0.000 0.896 277 Q HN 0.890 nan 8.270 nan 0.000 0.434 278 T N -0.979 113.512 114.554 -0.104 0.000 2.777 278 T HA -0.110 4.240 4.350 0.000 0.000 0.266 278 T C 1.848 176.307 174.700 -0.402 0.000 1.040 278 T CA 0.903 62.846 62.100 -0.262 0.000 1.141 278 T CB -0.495 68.298 68.868 -0.126 0.000 0.868 278 T HN 0.177 nan 8.240 nan 0.000 0.444 279 L N 0.644 121.735 121.223 -0.220 0.000 2.079 279 L HA -0.075 4.265 4.340 0.000 0.000 0.210 279 L C 2.927 179.684 176.870 -0.190 0.000 1.081 279 L CA 1.602 56.330 54.840 -0.187 0.000 0.752 279 L CB -0.508 41.491 42.059 -0.100 0.000 0.896 279 L HN 0.275 nan 8.230 nan 0.000 0.433 280 K N 0.524 120.830 120.400 -0.158 0.000 2.062 280 K HA -0.073 4.248 4.320 0.000 0.000 0.205 280 K C 2.018 178.526 176.600 -0.154 0.000 1.051 280 K CA 1.531 57.746 56.287 -0.121 0.000 0.941 280 K CB -0.327 32.126 32.500 -0.078 0.000 0.719 280 K HN 0.178 nan 8.250 nan 0.000 0.440 281 A N 0.705 123.392 122.820 -0.222 0.000 1.898 281 A HA 0.009 4.329 4.320 0.000 0.000 0.216 281 A C 2.384 179.764 177.584 -0.340 0.000 1.181 281 A CA 1.877 53.784 52.037 -0.218 0.000 0.620 281 A CB -1.090 17.807 19.000 -0.173 0.000 0.819 281 A HN 0.429 nan 8.150 nan 0.000 0.442 282 A N -0.606 121.802 122.820 -0.686 0.000 1.940 282 A HA -0.042 4.278 4.320 0.000 0.000 0.219 282 A C 2.229 179.732 177.584 -0.135 0.000 1.176 282 A CA 2.002 53.732 52.037 -0.511 0.000 0.631 282 A CB -0.782 17.934 19.000 -0.473 0.000 0.814 282 A HN 0.386 nan 8.150 nan 0.000 0.446 283 V N 0.126 119.961 119.914 -0.130 0.000 2.346 283 V HA -0.156 3.964 4.120 0.000 0.000 0.244 283 V C 2.125 178.189 176.094 -0.050 0.000 1.037 283 V CA 1.962 64.221 62.300 -0.069 0.000 1.029 283 V CB -0.733 31.049 31.823 -0.069 0.000 0.663 283 V HN 0.467 nan 8.190 nan 0.000 0.454 284 D N 0.433 120.802 120.400 -0.052 0.000 2.158 284 D HA -0.185 4.455 4.640 0.000 0.000 0.197 284 D C 2.096 178.391 176.300 -0.010 0.000 0.995 284 D CA 1.941 55.922 54.000 -0.031 0.000 0.846 284 D CB -0.453 40.334 40.800 -0.023 0.000 0.941 284 D HN 0.683 nan 8.370 nan 0.000 0.456 285 C N 0.618 119.938 119.300 0.033 0.000 2.539 285 C HA 0.147 4.607 4.460 0.000 0.000 0.271 285 C C 1.333 176.338 174.990 0.024 0.000 1.412 285 C CA -0.082 58.975 59.018 0.065 0.000 1.729 285 C CB -1.800 26.053 27.740 0.188 0.000 1.739 285 C HN 0.214 nan 8.230 nan 0.000 0.570 286 T N 0.207 114.752 114.554 -0.014 0.000 2.913 286 T HA 0.524 4.875 4.350 0.000 0.000 0.287 286 T C 0.183 174.795 174.700 -0.147 0.000 1.008 286 T CA 0.093 62.153 62.100 -0.067 0.000 1.067 286 T CB 1.371 70.196 68.868 -0.071 0.000 0.996 286 T HN 1.002 nan 8.240 nan 0.000 0.513 287 V N 1.212 120.979 119.914 -0.245 0.000 3.096 287 V HA 0.422 4.542 4.120 0.000 0.000 0.306 287 V C 0.480 176.316 176.094 -0.430 0.000 1.088 287 V CA -0.892 61.183 62.300 -0.375 0.000 1.129 287 V CB -0.434 31.033 31.823 -0.594 0.000 1.014 287 V HN 0.875 nan 8.190 nan 0.000 0.486 288 L N 3.021 124.002 121.223 -0.403 0.000 2.456 288 L HA 0.647 4.987 4.340 0.000 0.000 0.257 288 L C 1.679 178.267 176.870 -0.470 0.000 1.162 288 L CA 0.903 55.549 54.840 -0.323 0.000 0.808 288 L CB 0.675 42.604 42.059 -0.217 0.000 1.136 288 L HN 1.176 nan 8.230 nan 0.000 0.466 289 G N 0.923 109.566 108.800 -0.261 0.000 2.812 289 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 289 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 289 G C 0.169 175.099 174.900 0.050 0.000 1.275 289 G CA 0.719 45.740 45.100 -0.132 0.000 0.769 289 G HN 0.975 nan 8.290 nan 0.000 0.527 290 W N 0.747 122.006 121.300 -0.068 0.000 1.479 290 W HA 0.646 5.306 4.660 0.000 0.000 0.224 290 W C 0.782 177.221 176.519 -0.135 0.000 0.799 290 W CA -0.339 56.953 57.345 -0.089 0.000 1.149 290 W CB -0.275 29.130 29.460 -0.093 0.000 0.935 290 W HN 0.845 nan 8.180 nan 0.000 0.454 291 G N 2.080 110.722 108.800 -0.263 0.000 2.265 291 G HA2 0.280 4.240 3.960 0.000 0.000 0.240 291 G HA3 0.280 4.240 3.960 0.000 0.000 0.240 291 G C -0.276 174.578 174.900 -0.076 0.000 1.270 291 G CA 0.616 45.596 45.100 -0.199 0.000 0.901 291 G HN 0.242 nan 8.290 nan 0.000 0.507 292 S N 1.035 116.694 115.700 -0.069 0.000 2.552 292 S HA 0.405 4.875 4.470 0.000 0.000 0.314 292 S C -0.358 174.285 174.600 0.072 0.000 1.099 292 S CA -0.837 57.379 58.200 0.027 0.000 1.070 292 S CB 0.825 64.090 63.200 0.108 0.000 0.998 292 S HN 0.932 nan 8.310 nan 0.000 0.474 293 C N 5.029 124.361 119.300 0.052 0.000 2.303 293 C HA 0.794 5.255 4.460 0.000 0.000 0.326 293 C C 0.062 175.083 174.990 0.053 0.000 1.285 293 C CA -0.060 58.989 59.018 0.051 0.000 1.675 293 C CB -0.121 27.622 27.740 0.005 0.000 2.289 293 C HN 0.885 nan 8.230 nan 0.000 0.512 294 T N 5.773 120.367 114.554 0.066 0.000 2.791 294 T HA 0.340 4.690 4.350 0.000 0.000 0.288 294 T C -0.279 174.443 174.700 0.037 0.000 0.999 294 T CA -0.202 61.926 62.100 0.047 0.000 0.952 294 T CB 1.105 69.999 68.868 0.043 0.000 0.938 294 T HN 0.594 nan 8.240 nan 0.000 0.444 295 V N 5.301 125.230 119.914 0.025 0.000 2.470 295 V HA 0.127 4.248 4.120 0.000 0.000 0.276 295 V C 0.873 176.991 176.094 0.039 0.000 1.040 295 V CA 0.262 62.576 62.300 0.023 0.000 1.008 295 V CB 0.928 32.759 31.823 0.014 0.000 0.990 295 V HN 0.824 nan 8.190 nan 0.000 0.477 296 V N 4.193 124.134 119.914 0.045 0.000 2.950 296 V HA 0.371 4.492 4.120 0.000 0.000 0.231 296 V C 1.240 177.370 176.094 0.061 0.000 1.205 296 V CA 0.871 63.204 62.300 0.055 0.000 1.239 296 V CB -0.079 31.774 31.823 0.050 0.000 1.050 296 V HN 0.834 nan 8.190 nan 0.000 0.498 297 G N -0.240 108.594 108.800 0.057 0.000 2.425 297 G HA2 0.631 4.592 3.960 0.000 0.000 0.302 297 G HA3 0.631 4.592 3.960 0.000 0.000 0.302 297 G C -0.732 174.190 174.900 0.037 0.000 1.159 297 G CA 0.292 45.424 45.100 0.053 0.000 0.865 297 G HN 0.738 nan 8.290 nan 0.000 0.515 298 A N 1.498 124.338 122.820 0.033 0.000 2.547 298 A HA 0.572 4.892 4.320 0.000 0.000 0.279 298 A C 0.281 177.878 177.584 0.021 0.000 1.088 298 A CA -0.612 51.437 52.037 0.020 0.000 0.796 298 A CB 1.160 20.169 19.000 0.015 0.000 1.308 298 A HN 0.618 nan 8.150 nan 0.000 0.415 299 K N 0.756 121.168 120.400 0.019 0.000 2.361 299 K HA 0.232 4.552 4.320 0.000 0.000 0.194 299 K C 0.422 177.033 176.600 0.018 0.000 1.032 299 K CA 0.968 57.269 56.287 0.023 0.000 1.048 299 K CB 0.663 33.178 32.500 0.025 0.000 0.842 299 K HN 0.744 nan 8.250 nan 0.000 0.526 300 V N -1.945 117.974 119.914 0.009 0.000 2.960 300 V HA 0.308 4.428 4.120 0.000 0.000 0.315 300 V C 0.075 176.167 176.094 -0.003 0.000 1.087 300 V CA -0.894 61.409 62.300 0.005 0.000 0.982 300 V CB 1.973 33.795 31.823 -0.001 0.000 1.039 300 V HN -0.108 nan 8.190 nan 0.000 0.437 301 D N 0.754 121.150 120.400 -0.006 0.000 2.277 301 D HA 0.107 4.747 4.640 0.000 0.000 0.208 301 D C 0.492 176.776 176.300 -0.026 0.000 0.962 301 D CA 1.073 55.059 54.000 -0.022 0.000 0.865 301 D CB 0.618 41.404 40.800 -0.023 0.000 0.939 301 D HN 0.830 nan 8.370 nan 0.000 0.510 302 E N -0.227 119.962 120.200 -0.018 0.000 2.392 302 E HA 0.555 4.905 4.350 0.000 0.000 0.269 302 E C -0.295 176.293 176.600 -0.021 0.000 0.924 302 E CA -0.758 55.630 56.400 -0.020 0.000 0.784 302 E CB 2.654 32.343 29.700 -0.017 0.000 1.292 302 E HN -0.066 nan 8.360 nan 0.000 0.447 303 M N -0.844 118.742 119.600 -0.024 0.000 2.378 303 M HA 0.523 5.003 4.480 0.000 0.000 0.289 303 M C -1.377 174.907 176.300 -0.027 0.000 1.136 303 M CA -0.680 54.603 55.300 -0.029 0.000 0.917 303 M CB 2.144 34.724 32.600 -0.034 0.000 1.669 303 M HN 0.165 nan 8.290 nan 0.000 0.461 304 T N 4.849 119.386 114.554 -0.029 0.000 2.743 304 T HA 0.610 4.960 4.350 0.000 0.000 0.292 304 T C -0.271 174.411 174.700 -0.030 0.000 0.972 304 T CA -0.327 61.758 62.100 -0.026 0.000 0.967 304 T CB 0.412 69.267 68.868 -0.022 0.000 0.926 304 T HN 0.570 nan 8.240 nan 0.000 0.459 305 I N 5.296 125.850 120.570 -0.028 0.000 2.362 305 I HA 0.320 4.491 4.170 0.000 0.000 0.289 305 I C -2.080 174.021 176.117 -0.026 0.000 0.994 305 I CA -2.501 58.782 61.300 -0.030 0.000 1.158 305 I CB 1.700 39.683 38.000 -0.028 0.000 1.315 305 I HN 0.334 nan 8.210 nan 0.000 0.451 306 P HA 0.061 nan 4.420 nan 0.000 0.268 306 P C 1.015 178.301 177.300 -0.024 0.000 1.204 306 P CA -0.187 62.899 63.100 -0.024 0.000 0.768 306 P CB 0.670 32.354 31.700 -0.026 0.000 0.842 307 T N -1.023 113.519 114.554 -0.020 0.000 2.788 307 T HA -0.176 4.174 4.350 0.000 0.000 0.268 307 T C 1.692 176.379 174.700 -0.020 0.000 1.044 307 T CA 1.344 63.433 62.100 -0.019 0.000 1.139 307 T CB -0.957 67.901 68.868 -0.016 0.000 0.867 307 T HN 0.150 nan 8.240 nan 0.000 0.454 308 V N 2.044 121.945 119.914 -0.022 0.000 2.407 308 V HA -0.191 3.929 4.120 0.000 0.000 0.248 308 V C 2.341 178.418 176.094 -0.029 0.000 1.055 308 V CA 2.364 64.650 62.300 -0.024 0.000 1.049 308 V CB -0.790 31.019 31.823 -0.024 0.000 0.662 308 V HN 0.465 nan 8.190 nan 0.000 0.455 309 D N -0.375 120.006 120.400 -0.032 0.000 2.092 309 D HA -0.157 4.483 4.640 0.000 0.000 0.193 309 D C 2.170 178.447 176.300 -0.038 0.000 0.994 309 D CA 1.834 55.810 54.000 -0.040 0.000 0.828 309 D CB -0.320 40.455 40.800 -0.041 0.000 0.963 309 D HN 0.405 nan 8.370 nan 0.000 0.450 310 V N 1.172 121.068 119.914 -0.029 0.000 2.343 310 V HA -0.201 3.920 4.120 0.000 0.000 0.247 310 V C 2.511 178.593 176.094 -0.019 0.000 1.051 310 V CA 0.985 63.272 62.300 -0.022 0.000 1.036 310 V CB -0.237 31.576 31.823 -0.018 0.000 0.654 310 V HN 0.177 nan 8.190 nan 0.000 0.451 311 I N -0.510 120.048 120.570 -0.019 0.000 2.286 311 I HA -0.210 3.960 4.170 0.000 0.000 0.248 311 I C 1.708 177.814 176.117 -0.018 0.000 1.115 311 I CA 1.413 62.704 61.300 -0.016 0.000 1.392 311 I CB -0.082 37.909 38.000 -0.016 0.000 1.065 311 I HN 0.238 nan 8.210 nan 0.000 0.418 312 L N 0.410 121.616 121.223 -0.029 0.000 2.645 312 L HA 0.187 4.527 4.340 0.000 0.000 0.234 312 L C 1.376 178.217 176.870 -0.049 0.000 1.165 312 L CA 0.541 55.358 54.840 -0.039 0.000 0.944 312 L CB -0.475 41.553 42.059 -0.051 0.000 1.149 312 L HN 0.513 nan 8.230 nan 0.000 0.446 313 G N 0.065 108.847 108.800 -0.031 0.000 2.195 313 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 313 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 313 G C 0.387 175.268 174.900 -0.031 0.000 0.990 313 G CA -0.520 44.568 45.100 -0.021 0.000 0.639 313 G HN 0.351 nan 8.290 nan 0.000 0.514 314 R N 1.043 121.513 120.500 -0.049 0.000 2.441 314 R HA 0.566 4.906 4.340 0.000 0.000 0.284 314 R C 0.425 176.714 176.300 -0.019 0.000 1.070 314 R CA 0.588 56.659 56.100 -0.048 0.000 1.047 314 R CB 1.188 31.452 30.300 -0.060 0.000 1.016 314 R HN 0.498 nan 8.270 nan 0.000 0.477 315 S N 1.820 117.516 115.700 -0.005 0.000 2.600 315 S HA 0.696 5.166 4.470 0.000 0.000 0.300 315 S C -0.567 174.038 174.600 0.007 0.000 1.087 315 S CA -0.879 57.325 58.200 0.007 0.000 0.965 315 S CB 1.466 64.682 63.200 0.026 0.000 1.089 315 S HN 0.335 nan 8.310 nan 0.000 0.496 316 I N 2.842 123.416 120.570 0.005 0.000 2.533 316 I HA 0.569 4.739 4.170 0.000 0.000 0.290 316 I C -0.649 175.473 176.117 0.007 0.000 1.056 316 I CA -0.259 61.044 61.300 0.004 0.000 1.057 316 I CB 2.169 40.163 38.000 -0.009 0.000 1.240 316 I HN 0.982 nan 8.210 nan 0.000 0.423 317 N N 3.357 122.065 118.700 0.013 0.000 3.204 317 N HA 0.889 5.629 4.740 0.000 0.000 0.285 317 N C -0.890 174.629 175.510 0.015 0.000 1.536 317 N CA -0.828 52.228 53.050 0.011 0.000 0.832 317 N CB 1.565 40.059 38.487 0.012 0.000 1.645 317 N HN 0.653 nan 8.380 nan 0.000 0.586 318 G N -1.845 106.967 108.800 0.019 0.000 2.690 318 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 318 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 318 G C -1.581 173.350 174.900 0.051 0.000 1.403 318 G CA -0.527 44.595 45.100 0.036 0.000 0.864 318 G HN 0.625 nan 8.290 nan 0.000 0.480 319 T N -0.729 113.869 114.554 0.073 0.000 2.940 319 T HA 0.682 5.032 4.350 0.000 0.000 0.288 319 T C -1.770 173.070 174.700 0.234 0.000 1.033 319 T CA -0.524 61.632 62.100 0.094 0.000 1.033 319 T CB 1.088 69.965 68.868 0.014 0.000 1.079 319 T HN 0.481 nan 8.240 nan 0.000 0.496 320 F N 5.306 125.314 119.950 0.098 0.000 2.553 320 F HA 0.517 5.045 4.527 0.000 0.000 0.335 320 F C -0.402 175.580 175.800 0.303 0.000 1.148 320 F CA -1.411 56.725 58.000 0.228 0.000 0.963 320 F CB 0.588 39.709 39.000 0.202 0.000 1.217 320 F HN 0.758 nan 8.300 nan 0.000 0.441 321 F N 5.263 125.109 119.950 -0.174 0.000 3.027 321 F HA -0.169 4.358 4.527 0.000 0.000 0.276 321 F C 1.203 176.984 175.800 -0.032 0.000 0.967 321 F CA 1.060 58.929 58.000 -0.218 0.000 0.929 321 F CB -0.834 37.788 39.000 -0.629 0.000 0.873 321 F HN 1.117 nan 8.300 nan 0.000 0.787 322 G N 0.322 109.034 108.800 -0.147 0.000 2.212 322 G HA2 0.040 4.000 3.960 0.000 0.000 0.267 322 G HA3 0.040 4.000 3.960 0.000 0.000 0.267 322 G C 2.211 176.782 174.900 -0.548 0.000 1.002 322 G CA 1.265 46.169 45.100 -0.328 0.000 0.729 322 G HN 2.418 nan 8.290 nan 0.000 0.517 323 G N -2.507 106.151 108.800 -0.238 0.000 2.168 323 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 323 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 323 G C 0.438 175.207 174.900 -0.218 0.000 0.977 323 G CA 0.609 45.583 45.100 -0.209 0.000 0.659 323 G HN 1.141 nan 8.290 nan 0.000 0.533 324 W N 0.786 122.057 121.300 -0.047 0.000 2.238 324 W HA 0.580 5.240 4.660 0.000 0.000 0.321 324 W C 0.792 177.344 176.519 0.055 0.000 1.293 324 W CA -0.919 56.407 57.345 -0.032 0.000 1.204 324 W CB 0.683 30.061 29.460 -0.137 0.000 1.167 324 W HN -0.214 nan 8.180 nan 0.000 0.553 325 K N 3.102 123.678 120.400 0.293 0.000 2.228 325 K HA 0.003 4.323 4.320 0.000 0.000 0.284 325 K C 1.254 177.926 176.600 0.120 0.000 1.088 325 K CA 0.230 56.618 56.287 0.168 0.000 0.941 325 K CB 0.456 33.036 32.500 0.133 0.000 1.158 325 K HN 0.718 nan 8.250 nan 0.000 0.438 326 S N 1.749 117.448 115.700 -0.002 0.000 2.414 326 S HA -0.249 4.222 4.470 0.000 0.000 0.238 326 S C 1.929 176.327 174.600 -0.337 0.000 1.055 326 S CA 1.873 59.829 58.200 -0.407 0.000 1.174 326 S CB -0.696 61.751 63.200 -1.255 0.000 1.087 326 S HN 0.299 nan 8.310 nan 0.000 0.428 327 V N 3.237 123.103 119.914 -0.079 0.000 2.324 327 V HA -0.199 3.921 4.120 0.000 0.000 0.250 327 V C 2.488 178.660 176.094 0.130 0.000 1.060 327 V CA 2.359 64.778 62.300 0.199 0.000 1.042 327 V CB -0.942 31.029 31.823 0.248 0.000 0.650 327 V HN 0.520 nan 8.190 nan 0.000 0.450 328 D N -0.563 119.889 120.400 0.087 0.000 2.194 328 D HA -0.047 4.594 4.640 0.000 0.000 0.204 328 D C 2.387 178.727 176.300 0.068 0.000 0.964 328 D CA 1.346 55.395 54.000 0.082 0.000 0.846 328 D CB 0.043 40.894 40.800 0.085 0.000 0.962 328 D HN 0.412 nan 8.370 nan 0.000 0.490 329 S N 0.145 115.879 115.700 0.057 0.000 2.388 329 S HA -0.032 4.438 4.470 0.000 0.000 0.223 329 S C 2.379 176.896 174.600 -0.139 0.000 1.034 329 S CA 0.103 58.292 58.200 -0.017 0.000 0.963 329 S CB 0.009 63.253 63.200 0.073 0.000 0.827 329 S HN 0.028 nan 8.310 nan 0.000 0.481 330 V N 3.151 123.015 119.914 -0.083 0.000 2.278 330 V HA -0.164 3.956 4.120 0.000 0.000 0.251 330 V C -0.756 175.354 176.094 0.027 0.000 1.062 330 V CA 2.001 64.288 62.300 -0.022 0.000 1.038 330 V CB -1.744 30.172 31.823 0.155 0.000 0.646 330 V HN 0.328 nan 8.190 nan 0.000 0.447 331 P HA -0.104 nan 4.420 nan 0.000 0.216 331 P C 1.337 178.656 177.300 0.032 0.000 1.150 331 P CA 1.332 64.470 63.100 0.064 0.000 0.837 331 P CB -0.131 31.612 31.700 0.071 0.000 0.786 332 N N -0.828 117.875 118.700 0.006 0.000 2.188 332 N HA -0.053 4.687 4.740 0.000 0.000 0.184 332 N C 1.735 177.255 175.510 0.016 0.000 1.018 332 N CA 0.978 54.032 53.050 0.007 0.000 0.858 332 N CB -0.718 37.773 38.487 0.006 0.000 0.989 332 N HN 0.210 nan 8.380 nan 0.000 0.426 333 L N 0.492 121.701 121.223 -0.024 0.000 2.093 333 L HA -0.094 4.246 4.340 0.000 0.000 0.208 333 L C 2.220 179.183 176.870 0.155 0.000 1.085 333 L CA 0.651 55.548 54.840 0.096 0.000 0.755 333 L CB -0.396 41.651 42.059 -0.021 0.000 0.904 333 L HN -0.048 nan 8.230 nan 0.000 0.435 334 V N -0.906 119.058 119.914 0.085 0.000 2.343 334 V HA -0.264 3.856 4.120 0.000 0.000 0.247 334 V C 2.571 178.690 176.094 0.043 0.000 1.051 334 V CA 2.004 64.359 62.300 0.092 0.000 1.036 334 V CB -0.380 31.491 31.823 0.080 0.000 0.654 334 V HN 0.376 nan 8.190 nan 0.000 0.451 335 S N -0.082 115.625 115.700 0.012 0.000 2.370 335 S HA -0.226 4.244 4.470 0.000 0.000 0.226 335 S C 1.754 176.299 174.600 -0.090 0.000 1.033 335 S CA 1.616 59.798 58.200 -0.030 0.000 1.011 335 S CB -0.453 62.740 63.200 -0.011 0.000 0.852 335 S HN 0.625 nan 8.310 nan 0.000 0.457 336 D N 0.072 120.416 120.400 -0.093 0.000 2.144 336 D HA -0.111 4.530 4.640 0.000 0.000 0.199 336 D C 1.636 177.602 176.300 -0.556 0.000 0.984 336 D CA 0.993 54.849 54.000 -0.241 0.000 0.834 336 D CB -0.298 40.439 40.800 -0.104 0.000 0.955 336 D HN 0.463 nan 8.370 nan 0.000 0.465 337 Y N 1.878 121.749 120.300 -0.715 0.000 2.200 337 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 337 Y C 2.195 177.870 175.900 -0.375 0.000 1.137 337 Y CA 1.270 58.940 58.100 -0.718 0.000 1.163 337 Y CB -0.194 38.036 38.460 -0.384 0.000 0.988 337 Y HN -0.204 nan 8.280 nan 0.000 0.518 338 K N 0.055 120.244 120.400 -0.351 0.000 2.063 338 K HA -0.185 4.135 4.320 0.000 0.000 0.208 338 K C 1.244 177.658 176.600 -0.311 0.000 1.048 338 K CA 1.672 57.746 56.287 -0.356 0.000 0.928 338 K CB -0.176 32.213 32.500 -0.185 0.000 0.713 338 K HN 0.321 nan 8.250 nan 0.000 0.442 339 N N 1.176 119.725 118.700 -0.252 0.000 2.461 339 N HA -0.044 4.696 4.740 0.000 0.000 0.188 339 N C -0.513 174.872 175.510 -0.209 0.000 1.134 339 N CA 0.483 53.418 53.050 -0.192 0.000 0.878 339 N CB 0.479 38.886 38.487 -0.133 0.000 0.972 339 N HN 0.098 nan 8.380 nan 0.000 0.456 340 K N -0.268 119.954 120.400 -0.297 0.000 3.192 340 K HA -0.212 4.109 4.320 0.000 0.000 0.278 340 K C 0.922 177.406 176.600 -0.193 0.000 1.164 340 K CA 0.426 56.569 56.287 -0.241 0.000 0.816 340 K CB -1.843 30.563 32.500 -0.157 0.000 1.256 340 K HN 0.393 nan 8.250 nan 0.000 0.497 341 K N 0.203 120.414 120.400 -0.314 0.000 2.211 341 K HA -0.079 4.241 4.320 0.000 0.000 0.203 341 K C 0.472 177.066 176.600 -0.011 0.000 1.050 341 K CA 1.489 57.676 56.287 -0.166 0.000 0.945 341 K CB 0.175 32.570 32.500 -0.175 0.000 0.732 341 K HN 0.272 nan 8.250 nan 0.000 0.451 342 F N -2.338 117.647 119.950 0.058 0.000 2.713 342 F HA 0.399 4.926 4.527 0.000 0.000 0.311 342 F C -1.649 174.190 175.800 0.066 0.000 1.141 342 F CA -2.001 56.020 58.000 0.036 0.000 0.939 342 F CB 0.725 39.713 39.000 -0.021 0.000 1.325 342 F HN -0.323 nan 8.300 nan 0.000 0.453 343 D N 1.682 122.265 120.400 0.304 0.000 2.462 343 D HA 0.392 5.033 4.640 0.000 0.000 0.245 343 D C 0.394 176.731 176.300 0.062 0.000 1.122 343 D CA -0.361 53.786 54.000 0.245 0.000 0.864 343 D CB 1.440 42.339 40.800 0.165 0.000 1.098 343 D HN 0.708 nan 8.370 nan 0.000 0.541 344 L N 2.486 123.583 121.223 -0.210 0.000 2.291 344 L HA -0.038 4.302 4.340 0.000 0.000 0.214 344 L C 1.700 178.461 176.870 -0.181 0.000 1.120 344 L CA 0.532 55.126 54.840 -0.411 0.000 0.799 344 L CB -0.125 41.418 42.059 -0.859 0.000 0.925 344 L HN 0.408 nan 8.230 nan 0.000 0.446 345 D N 0.567 120.940 120.400 -0.043 0.000 2.158 345 D HA -0.217 4.423 4.640 0.000 0.000 0.197 345 D C 2.038 178.340 176.300 0.005 0.000 0.995 345 D CA 1.137 55.144 54.000 0.011 0.000 0.846 345 D CB 0.111 40.951 40.800 0.067 0.000 0.941 345 D HN 0.095 nan 8.370 nan 0.000 0.456 346 L N 0.016 121.246 121.223 0.013 0.000 2.265 346 L HA -0.053 4.287 4.340 0.000 0.000 0.215 346 L C 1.994 178.876 176.870 0.020 0.000 1.117 346 L CA 0.909 55.762 54.840 0.022 0.000 0.782 346 L CB -0.292 41.790 42.059 0.039 0.000 0.914 346 L HN 0.254 nan 8.230 nan 0.000 0.441 347 L N -1.765 119.459 121.223 0.003 0.000 2.418 347 L HA 0.032 4.372 4.340 0.000 0.000 0.218 347 L C 0.413 177.299 176.870 0.026 0.000 1.125 347 L CA -0.150 54.701 54.840 0.019 0.000 0.835 347 L CB -0.107 41.957 42.059 0.008 0.000 0.953 347 L HN -0.109 nan 8.230 nan 0.000 0.454 348 V N 0.723 120.645 119.914 0.014 0.000 2.368 348 V HA 0.061 4.181 4.120 0.000 0.000 0.266 348 V C 1.281 177.394 176.094 0.032 0.000 1.045 348 V CA 0.320 62.638 62.300 0.030 0.000 0.899 348 V CB 1.065 32.897 31.823 0.016 0.000 1.006 348 V HN 0.353 nan 8.190 nan 0.000 0.470 349 T N 0.515 115.114 114.554 0.076 0.000 3.015 349 T HA 0.242 4.592 4.350 0.000 0.000 0.250 349 T C 0.615 175.248 174.700 -0.112 0.000 1.057 349 T CA 0.393 62.515 62.100 0.037 0.000 1.066 349 T CB 0.150 69.124 68.868 0.175 0.000 0.959 349 T HN 0.651 nan 8.240 nan 0.000 0.488 350 H N 0.073 119.141 119.070 -0.004 0.000 2.960 350 H HA 0.734 5.290 4.556 0.000 0.000 0.338 350 H C -1.347 173.973 175.328 -0.013 0.000 1.261 350 H CA -1.101 54.941 56.048 -0.011 0.000 1.136 350 H CB 2.165 31.916 29.762 -0.017 0.000 1.875 350 H HN 0.342 nan 8.280 nan 0.000 0.550 351 A N 1.625 124.516 122.820 0.118 0.000 2.488 351 A HA 0.660 4.981 4.320 0.000 0.000 0.298 351 A C -1.527 176.071 177.584 0.024 0.000 1.044 351 A CA -0.447 51.619 52.037 0.048 0.000 0.693 351 A CB 1.394 20.409 19.000 0.024 0.000 1.272 351 A HN 0.456 nan 8.150 nan 0.000 0.402 352 L N 1.776 122.990 121.223 -0.016 0.000 2.465 352 L HA 0.519 4.860 4.340 0.000 0.000 0.257 352 L C -2.698 174.120 176.870 -0.087 0.000 0.988 352 L CA -2.244 52.566 54.840 -0.050 0.000 0.827 352 L CB 3.205 45.218 42.059 -0.076 0.000 1.397 352 L HN 0.428 nan 8.230 nan 0.000 0.410 353 P HA 0.065 nan 4.420 nan 0.000 0.271 353 P C 0.301 177.498 177.300 -0.171 0.000 1.218 353 P CA -0.236 62.799 63.100 -0.109 0.000 0.780 353 P CB 0.467 32.124 31.700 -0.071 0.000 0.901 354 F N 3.200 122.888 119.950 -0.436 0.000 2.115 354 F HA -0.284 4.243 4.527 0.000 0.000 0.300 354 F C 1.590 177.207 175.800 -0.305 0.000 1.092 354 F CA 1.991 59.677 58.000 -0.523 0.000 1.245 354 F CB -0.520 37.941 39.000 -0.898 0.000 0.995 354 F HN 0.321 nan 8.300 nan 0.000 0.481 355 E N -0.315 119.707 120.200 -0.296 0.000 2.331 355 E HA -0.129 4.221 4.350 0.000 0.000 0.199 355 E C 1.771 178.175 176.600 -0.326 0.000 1.008 355 E CA 1.239 57.451 56.400 -0.312 0.000 0.843 355 E CB -0.507 29.129 29.700 -0.107 0.000 0.761 355 E HN 0.225 nan 8.360 nan 0.000 0.507 356 S N 0.159 115.684 115.700 -0.293 0.000 2.618 356 S HA 0.210 4.681 4.470 0.000 0.000 0.242 356 S C 1.298 175.720 174.600 -0.298 0.000 0.972 356 S CA -0.292 57.766 58.200 -0.237 0.000 1.004 356 S CB -0.250 62.855 63.200 -0.158 0.000 0.778 356 S HN 0.278 nan 8.310 nan 0.000 0.459 357 I N 1.962 122.258 120.570 -0.457 0.000 2.208 357 I HA -0.257 3.913 4.170 0.000 0.000 0.245 357 I C 1.869 177.779 176.117 -0.346 0.000 1.097 357 I CA 1.358 62.356 61.300 -0.502 0.000 1.363 357 I CB -0.031 37.486 38.000 -0.806 0.000 1.051 357 I HN 0.296 nan 8.210 nan 0.000 0.413 358 N N 0.988 119.518 118.700 -0.283 0.000 2.289 358 N HA -0.182 4.559 4.740 0.000 0.000 0.184 358 N C 1.227 176.646 175.510 -0.153 0.000 1.016 358 N CA 1.435 54.371 53.050 -0.190 0.000 0.872 358 N CB -0.293 38.104 38.487 -0.149 0.000 0.973 358 N HN 0.526 nan 8.380 nan 0.000 0.433 359 D N 0.722 121.026 120.400 -0.159 0.000 2.194 359 D HA -0.001 4.640 4.640 0.000 0.000 0.204 359 D C 1.787 178.001 176.300 -0.143 0.000 0.964 359 D CA 0.414 54.336 54.000 -0.130 0.000 0.846 359 D CB 0.039 40.769 40.800 -0.116 0.000 0.962 359 D HN 0.180 nan 8.370 nan 0.000 0.490 360 A N 1.056 123.776 122.820 -0.166 0.000 1.930 360 A HA -0.098 4.223 4.320 0.000 0.000 0.217 360 A C 2.323 179.826 177.584 -0.135 0.000 1.175 360 A CA 0.649 52.590 52.037 -0.161 0.000 0.627 360 A CB -0.577 18.325 19.000 -0.163 0.000 0.815 360 A HN 0.136 nan 8.150 nan 0.000 0.443 361 I N -0.046 120.447 120.570 -0.128 0.000 2.179 361 I HA -0.240 3.930 4.170 0.000 0.000 0.242 361 I C 1.838 177.912 176.117 -0.073 0.000 1.088 361 I CA 1.504 62.753 61.300 -0.084 0.000 1.357 361 I CB -0.506 37.446 38.000 -0.081 0.000 1.051 361 I HN 0.248 nan 8.210 nan 0.000 0.409 362 D N 0.943 121.292 120.400 -0.084 0.000 2.123 362 D HA -0.152 4.488 4.640 0.000 0.000 0.196 362 D C 2.353 178.604 176.300 -0.080 0.000 0.992 362 D CA 1.194 55.151 54.000 -0.071 0.000 0.833 362 D CB -0.300 40.457 40.800 -0.071 0.000 0.954 362 D HN 0.294 nan 8.370 nan 0.000 0.455 363 L N 0.200 121.352 121.223 -0.118 0.000 2.012 363 L HA -0.180 4.160 4.340 0.000 0.000 0.210 363 L C 2.593 179.393 176.870 -0.115 0.000 1.073 363 L CA 0.978 55.724 54.840 -0.157 0.000 0.748 363 L CB -0.307 41.574 42.059 -0.297 0.000 0.891 363 L HN 0.069 nan 8.230 nan 0.000 0.431 364 M N -0.317 119.228 119.600 -0.092 0.000 2.108 364 M HA -0.246 4.235 4.480 0.000 0.000 0.261 364 M C 2.230 178.513 176.300 -0.027 0.000 1.066 364 M CA 1.814 57.086 55.300 -0.047 0.000 1.107 364 M CB -0.053 32.534 32.600 -0.021 0.000 1.356 364 M HN 0.036 nan 8.290 nan 0.000 0.406 365 K N -0.109 120.274 120.400 -0.028 0.000 2.211 365 K HA -0.127 4.193 4.320 0.000 0.000 0.203 365 K C 1.565 178.154 176.600 -0.019 0.000 1.050 365 K CA 1.158 57.435 56.287 -0.016 0.000 0.945 365 K CB -0.181 32.309 32.500 -0.015 0.000 0.732 365 K HN 0.567 nan 8.250 nan 0.000 0.451 366 E N -0.133 120.049 120.200 -0.031 0.000 2.511 366 E HA -0.036 4.315 4.350 0.000 0.000 0.196 366 E C 0.723 177.309 176.600 -0.024 0.000 1.066 366 E CA 0.266 56.650 56.400 -0.027 0.000 0.871 366 E CB 0.161 29.840 29.700 -0.034 0.000 0.863 366 E HN 0.483 nan 8.360 nan 0.000 0.520 367 G N 2.097 110.883 108.800 -0.023 0.000 2.153 367 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 367 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 367 G C 0.786 175.676 174.900 -0.017 0.000 0.994 367 G CA 0.748 45.837 45.100 -0.019 0.000 0.698 367 G HN 0.271 nan 8.290 nan 0.000 0.521 368 K N 0.022 120.408 120.400 -0.022 0.000 2.487 368 K HA 0.245 4.565 4.320 0.000 0.000 0.192 368 K C 1.229 177.853 176.600 0.041 0.000 1.027 368 K CA 0.919 57.208 56.287 0.004 0.000 1.054 368 K CB 0.181 32.675 32.500 -0.011 0.000 0.824 368 K HN 0.658 nan 8.250 nan 0.000 0.510 369 S N -1.209 114.490 115.700 -0.001 0.000 2.661 369 S HA 0.414 4.885 4.470 0.000 0.000 0.285 369 S C 0.372 175.002 174.600 0.049 0.000 1.138 369 S CA -0.983 57.245 58.200 0.046 0.000 0.855 369 S CB 1.224 64.374 63.200 -0.083 0.000 1.136 369 S HN -0.220 nan 8.310 nan 0.000 0.484 370 I N 0.061 120.680 120.570 0.082 0.000 3.098 370 I HA 0.413 4.583 4.170 0.000 0.000 0.241 370 I C 0.552 176.708 176.117 0.066 0.000 1.081 370 I CA 0.759 62.098 61.300 0.066 0.000 1.487 370 I CB -0.516 37.525 38.000 0.069 0.000 1.366 370 I HN 0.568 nan 8.210 nan 0.000 0.463 371 R N 0.506 121.052 120.500 0.078 0.000 2.574 371 R HA 0.452 4.793 4.340 0.000 0.000 0.288 371 R C -1.145 175.202 176.300 0.079 0.000 1.004 371 R CA -0.300 55.841 56.100 0.069 0.000 0.895 371 R CB 1.895 32.233 30.300 0.063 0.000 1.191 371 R HN 0.040 nan 8.270 nan 0.000 0.444 372 T N 4.154 118.739 114.554 0.052 0.000 2.756 372 T HA 0.410 4.761 4.350 0.000 0.000 0.290 372 T C 0.604 175.329 174.700 0.041 0.000 0.985 372 T CA -0.539 61.592 62.100 0.051 0.000 0.955 372 T CB 0.682 69.537 68.868 -0.022 0.000 0.930 372 T HN 0.215 nan 8.240 nan 0.000 0.451 373 I N 4.371 124.970 120.570 0.048 0.000 2.496 373 I HA 0.210 4.380 4.170 0.000 0.000 0.285 373 I C 0.230 176.354 176.117 0.013 0.000 1.080 373 I CA -0.282 61.043 61.300 0.042 0.000 1.404 373 I CB 0.365 38.390 38.000 0.042 0.000 1.403 373 I HN 0.483 nan 8.210 nan 0.000 0.539 374 L N 6.790 128.019 121.223 0.011 0.000 2.287 374 L HA 0.392 4.732 4.340 0.000 0.000 0.287 374 L C 0.493 177.291 176.870 -0.120 0.000 1.022 374 L CA -0.420 54.381 54.840 -0.064 0.000 0.814 374 L CB 1.604 43.639 42.059 -0.041 0.000 1.217 374 L HN 0.682 nan 8.230 nan 0.000 0.420 375 T N -1.107 113.338 114.554 -0.181 0.000 2.949 375 T HA 0.745 5.095 4.350 0.000 0.000 0.287 375 T C -0.407 174.081 174.700 -0.353 0.000 1.034 375 T CA -0.600 61.418 62.100 -0.136 0.000 1.018 375 T CB 1.773 70.644 68.868 0.006 0.000 1.135 375 T HN 0.112 nan 8.240 nan 0.000 0.532 376 F N 0.000 119.954 119.950 0.006 0.000 2.286 376 F HA 0.000 4.527 4.527 0.000 0.000 0.279 376 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 376 F CB 0.000 38.948 39.000 -0.086 0.000 1.145 376 F HN 0.000 nan 8.300 nan 0.000 0.574