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 3p2y_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMTLIGVPR ESAEGERRVA LVPKVVEKLS ARGLEVVVES AAGAGALFSD DATA SEQUENCE ADYERAGATI GDPWPADVVV KVNPPTSDEI SQLKPGSVLI GFLAPRTQPE DATA SEQUENCE LASRLRIADV TAFAMESIPR ISRAQTMDAL SSQANVAGYK AVLLGASLST DATA SEQUENCE RFVPMLTTAA GTVKPASALV LGVGVAGLQA LATAKRLGAK TTGYDVRPEV DATA SEQUENCE AEQVRSVGAQ WLDLGXXXXX XXXXXXXXSE AERAQQQQAL EDAITKFDIV DATA SEQUENCE ITTALVPGRP APRLVTAAAA TGMQPGSVVV DLAGETGGNC ELTEPGRTIV DATA SEQUENCE HHGVTITSPL NLPATMPEHA SELYAKNVTA LLDLLLTDDG VAPDFTDEIV DATA SEQUENCE AASCITRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 -1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 0 S N 0.562 116.253 115.700 -0.015 0.000 2.419 0 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 0 S C 2.122 176.716 174.600 -0.010 0.000 1.019 0 S CA 1.488 59.681 58.200 -0.012 0.000 0.982 0 S CB -0.362 62.832 63.200 -0.010 0.000 0.789 0 S HN 0.320 nan 8.310 nan 0.000 0.490 1 M N 1.330 120.925 119.600 -0.009 0.000 2.495 1 M HA 0.174 4.654 4.480 -0.000 0.000 0.237 1 M C -0.304 175.992 176.300 -0.006 0.000 1.131 1 M CA 0.287 55.583 55.300 -0.006 0.000 1.032 1 M CB 0.179 32.777 32.600 -0.004 0.000 1.513 1 M HN 0.110 nan 8.290 nan 0.000 0.488 2 T N 1.665 116.212 114.554 -0.011 0.000 2.770 2 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 2 T C -1.063 173.627 174.700 -0.017 0.000 0.988 2 T CA -0.472 61.621 62.100 -0.012 0.000 0.957 2 T CB 1.906 70.763 68.868 -0.018 0.000 0.930 2 T HN 0.015 nan 8.240 nan 0.000 0.443 3 L N 5.308 126.523 121.223 -0.015 0.000 2.305 3 L HA 0.657 4.996 4.340 -0.000 0.000 0.284 3 L C -1.101 175.752 176.870 -0.028 0.000 1.013 3 L CA -0.517 54.311 54.840 -0.021 0.000 0.819 3 L CB 0.643 42.692 42.059 -0.017 0.000 1.227 3 L HN 0.612 nan 8.230 nan 0.000 0.417 4 I N 4.767 125.312 120.570 -0.041 0.000 2.336 4 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 4 I C 0.625 176.694 176.117 -0.080 0.000 0.991 4 I CA -0.381 60.887 61.300 -0.053 0.000 1.227 4 I CB 1.612 39.580 38.000 -0.055 0.000 1.366 4 I HN 0.763 nan 8.210 nan 0.000 0.466 5 G N 5.399 114.138 108.800 -0.102 0.000 2.416 5 G HA2 0.602 4.561 3.960 -0.000 0.000 0.324 5 G HA3 0.602 4.561 3.960 -0.000 0.000 0.324 5 G C -1.000 173.768 174.900 -0.220 0.000 1.194 5 G CA -0.352 44.646 45.100 -0.170 0.000 0.922 5 G HN 0.345 nan 8.290 nan 0.000 0.467 6 V N 4.962 124.717 119.914 -0.264 0.000 2.349 6 V HA 0.395 4.514 4.120 -0.000 0.000 0.284 6 V C -2.057 173.823 176.094 -0.357 0.000 1.014 6 V CA -1.476 60.664 62.300 -0.267 0.000 0.826 6 V CB 1.825 33.506 31.823 -0.237 0.000 1.009 6 V HN 0.657 nan 8.190 nan 0.000 0.431 7 P HA 0.325 nan 4.420 nan 0.000 0.279 7 P C -0.547 176.639 177.300 -0.189 0.000 1.252 7 P CA -0.862 61.963 63.100 -0.459 0.000 0.811 7 P CB 1.077 32.299 31.700 -0.796 0.000 1.035 8 R N 1.546 121.989 120.500 -0.094 0.000 2.442 8 R HA 0.067 4.407 4.340 -0.000 0.000 0.291 8 R C 0.104 176.441 176.300 0.063 0.000 1.069 8 R CA -0.151 55.949 56.100 -0.001 0.000 1.022 8 R CB 0.175 30.492 30.300 0.029 0.000 0.976 8 R HN 0.396 nan 8.270 nan 0.000 0.443 9 E N 2.164 122.400 120.200 0.061 0.000 2.324 9 E HA -0.023 4.326 4.350 -0.000 0.000 0.271 9 E C 0.561 177.214 176.600 0.088 0.000 1.028 9 E CA 0.282 56.733 56.400 0.084 0.000 0.890 9 E CB 1.484 31.221 29.700 0.060 0.000 1.004 9 E HN 0.759 nan 8.360 nan 0.000 0.431 10 S N 1.614 117.378 115.700 0.106 0.000 2.503 10 S HA 0.165 4.634 4.470 -0.000 0.000 0.217 10 S C 0.988 175.623 174.600 0.059 0.000 0.999 10 S CA -0.088 58.164 58.200 0.086 0.000 0.914 10 S CB 0.345 63.603 63.200 0.098 0.000 0.782 10 S HN 0.482 nan 8.310 nan 0.000 0.520 11 A N 1.980 124.834 122.820 0.056 0.000 2.511 11 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 11 A C 0.598 178.200 177.584 0.029 0.000 1.069 11 A CA 0.232 52.292 52.037 0.038 0.000 0.763 11 A CB -0.615 18.407 19.000 0.036 0.000 1.001 11 A HN 0.769 nan 8.150 nan 0.000 0.498 12 E N 0.879 121.092 120.200 0.021 0.000 2.465 12 E HA 0.410 4.760 4.350 -0.000 0.000 0.260 12 E C 1.452 178.060 176.600 0.013 0.000 0.980 12 E CA 0.583 56.993 56.400 0.016 0.000 0.927 12 E CB -0.391 29.315 29.700 0.011 0.000 0.934 12 E HN 2.559 nan 8.360 nan 0.000 0.459 13 G N 1.498 110.305 108.800 0.013 0.000 2.199 13 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 13 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 13 G C 0.509 175.415 174.900 0.011 0.000 0.982 13 G CA 0.540 45.645 45.100 0.009 0.000 0.632 13 G HN 0.994 nan 8.290 nan 0.000 0.529 14 E N 0.509 120.719 120.200 0.016 0.000 2.316 14 E HA 0.625 4.975 4.350 -0.000 0.000 0.275 14 E C 1.334 177.948 176.600 0.023 0.000 1.029 14 E CA -0.161 56.250 56.400 0.019 0.000 0.871 14 E CB 0.307 30.022 29.700 0.026 0.000 1.022 14 E HN 0.427 nan 8.360 nan 0.000 0.418 15 R N 2.871 123.384 120.500 0.021 0.000 2.487 15 R HA 0.260 4.600 4.340 -0.000 0.000 0.272 15 R C 0.209 176.533 176.300 0.040 0.000 0.928 15 R CA -0.335 55.780 56.100 0.025 0.000 1.077 15 R CB 0.603 30.909 30.300 0.010 0.000 1.265 15 R HN 0.327 nan 8.270 nan 0.000 0.537 16 R N 0.641 121.164 120.500 0.039 0.000 2.637 16 R HA 0.345 4.685 4.340 -0.000 0.000 0.269 16 R C -0.543 175.802 176.300 0.075 0.000 1.089 16 R CA -0.123 56.010 56.100 0.056 0.000 1.177 16 R CB 1.247 31.553 30.300 0.009 0.000 1.091 16 R HN -0.167 nan 8.270 nan 0.000 0.540 17 V N 0.475 120.463 119.914 0.122 0.000 2.841 17 V HA 0.414 4.534 4.120 -0.000 0.000 0.310 17 V C 0.305 176.497 176.094 0.163 0.000 1.090 17 V CA -0.200 62.179 62.300 0.133 0.000 0.930 17 V CB 1.956 33.904 31.823 0.208 0.000 1.014 17 V HN 0.912 nan 8.190 nan 0.000 0.425 18 A N 6.060 128.965 122.820 0.142 0.000 1.969 18 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 18 A C 0.653 178.365 177.584 0.214 0.000 1.169 18 A CA 1.069 53.265 52.037 0.265 0.000 0.635 18 A CB -0.237 18.894 19.000 0.218 0.000 0.810 18 A HN 0.679 nan 8.150 nan 0.000 0.445 19 L N 0.332 121.635 121.223 0.134 0.000 2.365 19 L HA 0.523 4.862 4.340 -0.000 0.000 0.273 19 L C -0.371 176.616 176.870 0.195 0.000 1.000 19 L CA -1.176 53.736 54.840 0.120 0.000 0.819 19 L CB 2.113 44.209 42.059 0.063 0.000 1.284 19 L HN 0.153 nan 8.230 nan 0.000 0.418 20 V N -0.026 119.946 119.914 0.096 0.000 2.837 20 V HA 0.455 4.575 4.120 -0.000 0.000 0.310 20 V C -2.145 173.771 176.094 -0.297 0.000 1.059 20 V CA -1.590 60.636 62.300 -0.124 0.000 1.004 20 V CB 1.262 33.028 31.823 -0.095 0.000 1.045 20 V HN 0.524 nan 8.190 nan 0.000 0.465 21 P HA -0.114 nan 4.420 nan 0.000 0.216 21 P C 1.438 178.551 177.300 -0.311 0.000 1.150 21 P CA 1.781 64.479 63.100 -0.669 0.000 0.843 21 P CB 0.046 31.180 31.700 -0.943 0.000 0.787 22 K N -0.837 119.408 120.400 -0.259 0.000 2.147 22 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 22 K C 1.844 178.393 176.600 -0.085 0.000 1.049 22 K CA 1.142 57.351 56.287 -0.129 0.000 0.936 22 K CB -0.611 31.844 32.500 -0.075 0.000 0.722 22 K HN 0.060 nan 8.250 nan 0.000 0.446 23 V N 0.437 120.306 119.914 -0.075 0.000 2.446 23 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 23 V C 2.155 178.227 176.094 -0.037 0.000 1.039 23 V CA 1.050 63.323 62.300 -0.044 0.000 1.045 23 V CB -0.047 31.760 31.823 -0.027 0.000 0.681 23 V HN 0.040 nan 8.190 nan 0.000 0.459 24 V N 0.356 120.254 119.914 -0.025 0.000 2.324 24 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 24 V C 2.462 178.542 176.094 -0.022 0.000 1.060 24 V CA 2.560 64.860 62.300 0.001 0.000 1.042 24 V CB -0.611 31.259 31.823 0.077 0.000 0.650 24 V HN 0.684 nan 8.190 nan 0.000 0.450 25 E N -0.028 120.144 120.200 -0.046 0.000 2.085 25 E HA -0.256 4.093 4.350 -0.000 0.000 0.194 25 E C 2.291 178.869 176.600 -0.036 0.000 0.994 25 E CA 1.289 57.663 56.400 -0.044 0.000 0.801 25 E CB 0.005 29.670 29.700 -0.058 0.000 0.743 25 E HN 0.461 nan 8.360 nan 0.000 0.453 26 K N 0.314 120.691 120.400 -0.038 0.000 2.057 26 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 26 K C 2.313 178.892 176.600 -0.034 0.000 1.049 26 K CA 0.974 57.239 56.287 -0.036 0.000 0.931 26 K CB -0.418 32.058 32.500 -0.039 0.000 0.714 26 K HN 0.302 nan 8.250 nan 0.000 0.440 27 L N 0.873 122.075 121.223 -0.034 0.000 2.056 27 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 27 L C 2.499 179.352 176.870 -0.029 0.000 1.078 27 L CA 1.029 55.848 54.840 -0.034 0.000 0.749 27 L CB -0.549 41.489 42.059 -0.035 0.000 0.901 27 L HN 0.056 nan 8.230 nan 0.000 0.433 28 S N 0.179 115.864 115.700 -0.024 0.000 2.370 28 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 28 S C 2.210 176.797 174.600 -0.021 0.000 1.033 28 S CA 1.324 59.511 58.200 -0.020 0.000 1.011 28 S CB -0.369 62.821 63.200 -0.016 0.000 0.852 28 S HN 0.501 nan 8.310 nan 0.000 0.457 29 A N 1.462 124.268 122.820 -0.024 0.000 2.019 29 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 29 A C 2.041 179.611 177.584 -0.023 0.000 1.164 29 A CA 1.231 53.255 52.037 -0.023 0.000 0.644 29 A CB -0.377 18.608 19.000 -0.024 0.000 0.805 29 A HN 0.437 nan 8.150 nan 0.000 0.449 30 R N -1.680 118.804 120.500 -0.026 0.000 2.313 30 R HA 0.206 4.546 4.340 -0.000 0.000 0.199 30 R C 1.339 177.624 176.300 -0.024 0.000 0.958 30 R CA 0.589 56.673 56.100 -0.027 0.000 1.047 30 R CB -0.029 30.252 30.300 -0.032 0.000 0.955 30 R HN 0.682 nan 8.270 nan 0.000 0.481 31 G N 0.409 109.196 108.800 -0.022 0.000 2.179 31 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 31 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 31 G C 0.077 174.964 174.900 -0.021 0.000 0.990 31 G CA -0.505 44.583 45.100 -0.020 0.000 0.646 31 G HN 0.114 nan 8.290 nan 0.000 0.517 32 L N 1.274 122.483 121.223 -0.024 0.000 2.439 32 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 32 L C 1.036 177.892 176.870 -0.023 0.000 1.179 32 L CA 0.313 55.138 54.840 -0.026 0.000 0.828 32 L CB 0.446 42.486 42.059 -0.032 0.000 1.106 32 L HN 0.409 nan 8.230 nan 0.000 0.467 33 E N 2.697 122.883 120.200 -0.023 0.000 2.249 33 E HA 0.578 4.928 4.350 -0.000 0.000 0.280 33 E C -0.837 175.745 176.600 -0.030 0.000 1.016 33 E CA -0.564 55.823 56.400 -0.022 0.000 0.830 33 E CB 1.650 31.339 29.700 -0.019 0.000 1.081 33 E HN 0.373 nan 8.360 nan 0.000 0.395 34 V N 2.182 122.077 119.914 -0.031 0.000 2.588 34 V HA 0.585 4.704 4.120 -0.000 0.000 0.304 34 V C -0.392 175.669 176.094 -0.055 0.000 1.042 34 V CA -0.870 61.403 62.300 -0.044 0.000 0.877 34 V CB 1.595 33.399 31.823 -0.032 0.000 0.996 34 V HN 0.727 nan 8.190 nan 0.000 0.425 35 V N 6.512 126.376 119.914 -0.083 0.000 2.448 35 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 35 V C -0.680 175.314 176.094 -0.167 0.000 1.025 35 V CA -0.169 62.070 62.300 -0.102 0.000 0.859 35 V CB 1.944 33.715 31.823 -0.086 0.000 0.988 35 V HN 0.654 nan 8.190 nan 0.000 0.431 36 V N 6.171 125.967 119.914 -0.197 0.000 2.495 36 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 36 V C 0.177 176.121 176.094 -0.251 0.000 1.031 36 V CA -0.704 61.406 62.300 -0.317 0.000 0.871 36 V CB 1.722 33.213 31.823 -0.555 0.000 0.988 36 V HN 1.001 nan 8.190 nan 0.000 0.432 37 E N 2.493 122.540 120.200 -0.255 0.000 2.392 37 E HA 0.138 4.488 4.350 -0.000 0.000 0.264 37 E C 0.349 176.875 176.600 -0.123 0.000 1.024 37 E CA -0.072 56.228 56.400 -0.166 0.000 0.903 37 E CB 0.772 30.375 29.700 -0.162 0.000 0.963 37 E HN 0.748 nan 8.360 nan 0.000 0.432 38 S N 2.902 118.567 115.700 -0.057 0.000 2.558 38 S HA 0.154 4.623 4.470 -0.000 0.000 0.293 38 S C 0.542 175.141 174.600 -0.002 0.000 1.292 38 S CA 0.667 58.856 58.200 -0.018 0.000 1.063 38 S CB 0.083 63.287 63.200 0.006 0.000 0.831 38 S HN 0.963 nan 8.310 nan 0.000 0.499 39 A N 2.676 125.513 122.820 0.028 0.000 2.861 39 A HA -0.226 4.094 4.320 -0.000 0.000 0.261 39 A C 1.655 179.269 177.584 0.050 0.000 1.351 39 A CA 1.611 53.682 52.037 0.056 0.000 0.904 39 A CB -2.456 16.573 19.000 0.049 0.000 1.076 39 A HN 1.791 nan 8.150 nan 0.000 0.729 40 A N -0.733 122.083 122.820 -0.006 0.000 1.978 40 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 40 A C 2.329 179.971 177.584 0.095 0.000 1.170 40 A CA 2.230 54.254 52.037 -0.022 0.000 0.636 40 A CB -0.818 18.082 19.000 -0.168 0.000 0.810 40 A HN 1.940 nan 8.150 nan 0.000 0.448 41 G N -1.636 107.304 108.800 0.234 0.000 3.141 41 G HA2 0.326 4.286 3.960 -0.000 0.000 0.218 41 G HA3 0.326 4.286 3.960 -0.000 0.000 0.218 41 G C 1.268 176.340 174.900 0.286 0.000 1.170 41 G CA 0.863 46.246 45.100 0.471 0.000 0.769 41 G HN 0.662 nan 8.290 nan 0.000 0.546 42 A N 0.886 123.805 122.820 0.166 0.000 1.969 42 A HA 0.169 4.488 4.320 -0.000 0.000 0.218 42 A C 2.592 180.196 177.584 0.033 0.000 1.169 42 A CA 1.840 53.931 52.037 0.089 0.000 0.635 42 A CB -0.676 18.365 19.000 0.069 0.000 0.810 42 A HN 0.416 nan 8.150 nan 0.000 0.445 43 G N -0.561 108.263 108.800 0.041 0.000 2.422 43 G HA2 0.051 4.011 3.960 -0.000 0.000 0.218 43 G HA3 0.051 4.011 3.960 -0.000 0.000 0.218 43 G C 1.385 176.263 174.900 -0.038 0.000 1.146 43 G CA 1.103 46.209 45.100 0.010 0.000 0.769 43 G HN 0.870 nan 8.290 nan 0.000 0.547 44 A N -0.224 122.560 122.820 -0.060 0.000 2.307 44 A HA 0.556 4.876 4.320 -0.000 0.000 0.218 44 A C 1.295 178.570 177.584 -0.515 0.000 1.228 44 A CA 0.191 52.085 52.037 -0.239 0.000 0.857 44 A CB -0.294 18.606 19.000 -0.166 0.000 0.897 44 A HN 0.679 nan 8.150 nan 0.000 0.495 45 L N -2.213 118.836 121.223 -0.290 0.000 4.291 45 L HA -0.228 4.112 4.340 -0.000 0.000 0.413 45 L C -0.588 176.127 176.870 -0.258 0.000 1.162 45 L CA -0.164 54.527 54.840 -0.248 0.000 0.961 45 L CB -2.456 39.465 42.059 -0.231 0.000 2.095 45 L HN 0.328 nan 8.230 nan 0.000 0.838 46 F N 0.670 120.632 119.950 0.020 0.000 2.370 46 F HA 0.543 5.069 4.527 -0.001 0.000 0.324 46 F C 1.242 177.070 175.800 0.047 0.000 1.116 46 F CA -0.172 57.825 58.000 -0.005 0.000 1.123 46 F CB 1.240 40.219 39.000 -0.036 0.000 1.238 46 F HN 0.108 nan 8.300 nan 0.000 0.536 47 S N -0.391 115.457 115.700 0.246 0.000 2.704 47 S HA 0.358 4.828 4.470 -0.000 0.000 0.305 47 S C 0.303 175.042 174.600 0.231 0.000 1.107 47 S CA -0.766 57.544 58.200 0.183 0.000 0.993 47 S CB 1.527 64.792 63.200 0.107 0.000 1.110 47 S HN 0.492 nan 8.310 nan 0.000 0.534 48 D N 1.231 121.745 120.400 0.190 0.000 2.149 48 D HA -0.018 4.621 4.640 -0.000 0.000 0.198 48 D C 2.141 178.534 176.300 0.155 0.000 0.990 48 D CA 1.827 55.942 54.000 0.191 0.000 0.839 48 D CB -0.744 40.118 40.800 0.102 0.000 0.948 48 D HN 0.701 nan 8.370 nan 0.000 0.460 49 A N 0.944 123.821 122.820 0.096 0.000 1.972 49 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 49 A C 1.780 179.381 177.584 0.028 0.000 1.169 49 A CA 1.613 53.684 52.037 0.056 0.000 0.635 49 A CB -0.338 18.686 19.000 0.038 0.000 0.810 49 A HN 0.057 nan 8.150 nan 0.000 0.446 50 D N -1.110 119.292 120.400 0.003 0.000 2.117 50 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 50 D C 1.660 177.836 176.300 -0.208 0.000 0.987 50 D CA 1.461 55.385 54.000 -0.127 0.000 0.829 50 D CB -0.420 40.256 40.800 -0.206 0.000 0.961 50 D HN 0.613 nan 8.370 nan 0.000 0.460 51 Y N 1.526 121.790 120.300 -0.061 0.000 2.181 51 Y HA -0.100 4.449 4.550 -0.000 0.000 0.288 51 Y C 2.457 178.325 175.900 -0.054 0.000 1.146 51 Y CA 1.011 59.065 58.100 -0.076 0.000 1.164 51 Y CB -0.298 38.123 38.460 -0.066 0.000 0.982 51 Y HN 0.039 nan 8.280 nan 0.000 0.515 52 E N -0.190 120.078 120.200 0.113 0.000 2.077 52 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 52 E C 2.223 178.835 176.600 0.020 0.000 0.989 52 E CA 0.900 57.333 56.400 0.055 0.000 0.800 52 E CB -0.182 29.544 29.700 0.044 0.000 0.746 52 E HN 0.411 nan 8.360 nan 0.000 0.452 53 R N 0.180 120.680 120.500 -0.001 0.000 2.152 53 R HA -0.066 4.273 4.340 -0.000 0.000 0.232 53 R C 1.920 178.200 176.300 -0.033 0.000 1.117 53 R CA 1.003 57.090 56.100 -0.021 0.000 0.981 53 R CB -0.091 30.189 30.300 -0.034 0.000 0.870 53 R HN 0.064 nan 8.270 nan 0.000 0.451 54 A N -0.405 122.389 122.820 -0.042 0.000 2.251 54 A HA 0.250 4.570 4.320 -0.000 0.000 0.209 54 A C 1.296 178.872 177.584 -0.013 0.000 1.187 54 A CA 0.739 52.748 52.037 -0.046 0.000 0.823 54 A CB 0.156 19.106 19.000 -0.084 0.000 0.846 54 A HN 0.435 nan 8.150 nan 0.000 0.486 55 G N -2.130 106.671 108.800 0.000 0.000 2.176 55 G HA2 0.111 4.071 3.960 -0.000 0.000 0.232 55 G HA3 0.111 4.071 3.960 -0.000 0.000 0.232 55 G C 0.469 175.376 174.900 0.011 0.000 0.986 55 G CA 0.179 45.280 45.100 0.002 0.000 0.643 55 G HN 1.507 nan 8.290 nan 0.000 0.522 56 A N -0.115 122.725 122.820 0.033 0.000 2.332 56 A HA 0.767 5.086 4.320 -0.000 0.000 0.258 56 A C 0.613 178.206 177.584 0.014 0.000 1.087 56 A CA 1.027 53.079 52.037 0.025 0.000 0.802 56 A CB 0.567 19.599 19.000 0.053 0.000 1.042 56 A HN 0.679 nan 8.150 nan 0.000 0.489 57 T N 1.789 116.338 114.554 -0.009 0.000 2.902 57 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 57 T C -0.072 174.611 174.700 -0.029 0.000 1.009 57 T CA -0.224 61.869 62.100 -0.011 0.000 1.051 57 T CB 0.636 69.495 68.868 -0.014 0.000 0.999 57 T HN 0.367 nan 8.240 nan 0.000 0.474 58 I N 2.918 123.476 120.570 -0.019 0.000 2.331 58 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 58 I C 0.907 177.003 176.117 -0.034 0.000 0.998 58 I CA 0.140 61.419 61.300 -0.035 0.000 1.267 58 I CB 0.359 38.353 38.000 -0.010 0.000 1.386 58 I HN 0.891 nan 8.210 nan 0.000 0.476 59 G N 5.404 114.172 108.800 -0.053 0.000 2.348 59 G HA2 0.082 4.041 3.960 -0.000 0.000 0.296 59 G HA3 0.082 4.041 3.960 -0.000 0.000 0.296 59 G C -1.626 173.244 174.900 -0.049 0.000 1.258 59 G CA -0.590 44.490 45.100 -0.034 0.000 0.868 59 G HN 0.399 nan 8.290 nan 0.000 0.488 60 D N 1.137 121.525 120.400 -0.019 0.000 2.339 60 D HA 0.395 5.035 4.640 -0.000 0.000 0.256 60 D C -0.862 175.390 176.300 -0.080 0.000 1.214 60 D CA -1.831 52.168 54.000 -0.003 0.000 0.877 60 D CB 1.799 42.642 40.800 0.070 0.000 1.111 60 D HN 0.061 nan 8.370 nan 0.000 0.478 61 P HA 0.018 nan 4.420 nan 0.000 0.239 61 P C 1.149 178.263 177.300 -0.310 0.000 1.188 61 P CA 0.360 63.247 63.100 -0.356 0.000 0.794 61 P CB 0.092 31.439 31.700 -0.589 0.000 0.937 62 W N 1.975 123.273 121.300 -0.003 0.000 2.402 62 W HA 0.012 4.672 4.660 -0.000 0.000 0.286 62 W C -0.570 175.953 176.519 0.006 0.000 1.221 62 W CA 0.582 57.930 57.345 0.004 0.000 1.257 62 W CB -2.117 27.346 29.460 0.005 0.000 1.120 62 W HN 0.150 nan 8.180 nan 0.000 0.551 63 P HA 0.184 nan 4.420 nan 0.000 0.257 63 P C 0.212 177.554 177.300 0.069 0.000 1.325 63 P CA 0.435 63.608 63.100 0.122 0.000 0.850 63 P CB -0.377 31.381 31.700 0.096 0.000 1.324 64 A N 0.809 123.655 122.820 0.043 0.000 2.429 64 A HA 0.054 4.374 4.320 -0.000 0.000 0.242 64 A C 1.376 178.978 177.584 0.030 0.000 1.088 64 A CA 0.141 52.186 52.037 0.013 0.000 0.784 64 A CB 0.053 19.036 19.000 -0.028 0.000 1.038 64 A HN -0.000 nan 8.150 nan 0.000 0.501 65 D N -0.683 119.728 120.400 0.019 0.000 2.178 65 D HA -0.015 4.624 4.640 -0.000 0.000 0.202 65 D C 0.088 176.409 176.300 0.035 0.000 0.974 65 D CA 1.510 55.527 54.000 0.028 0.000 0.841 65 D CB -0.041 40.769 40.800 0.016 0.000 0.953 65 D HN 0.183 nan 8.370 nan 0.000 0.478 66 V N 1.467 121.392 119.914 0.018 0.000 2.525 66 V HA 0.231 4.351 4.120 -0.000 0.000 0.299 66 V C -0.167 175.928 176.094 0.003 0.000 1.034 66 V CA -0.778 61.535 62.300 0.023 0.000 0.863 66 V CB 2.670 34.491 31.823 -0.003 0.000 0.999 66 V HN -0.272 nan 8.190 nan 0.000 0.423 67 V N 5.616 125.546 119.914 0.026 0.000 2.398 67 V HA 0.572 4.692 4.120 -0.000 0.000 0.286 67 V C -0.125 175.970 176.094 0.002 0.000 1.026 67 V CA -0.585 61.707 62.300 -0.014 0.000 0.868 67 V CB 1.945 33.787 31.823 0.032 0.000 0.982 67 V HN 0.753 nan 8.190 nan 0.000 0.443 68 V N 3.363 123.253 119.914 -0.040 0.000 2.448 68 V HA 0.869 4.989 4.120 -0.000 0.000 0.295 68 V C -0.514 175.587 176.094 0.012 0.000 1.025 68 V CA -0.634 61.663 62.300 -0.005 0.000 0.859 68 V CB 1.231 33.037 31.823 -0.029 0.000 0.988 68 V HN 1.013 nan 8.190 nan 0.000 0.431 69 K N 3.201 123.654 120.400 0.087 0.000 2.430 69 K HA 0.768 5.088 4.320 -0.000 0.000 0.268 69 K C -0.833 175.871 176.600 0.174 0.000 1.043 69 K CA -0.657 55.691 56.287 0.101 0.000 0.899 69 K CB 1.930 34.484 32.500 0.090 0.000 1.472 69 K HN 0.227 nan 8.250 nan 0.000 0.451 70 V N 0.201 120.167 119.914 0.086 0.000 2.423 70 V HA 0.012 4.132 4.120 -0.000 0.000 0.233 70 V C 0.564 176.751 176.094 0.155 0.000 1.067 70 V CA 0.606 62.879 62.300 -0.045 0.000 1.073 70 V CB -0.700 31.031 31.823 -0.153 0.000 0.715 70 V HN 0.734 nan 8.190 nan 0.000 0.485 71 N N 0.998 119.786 118.700 0.148 0.000 2.483 71 N HA 0.282 5.022 4.740 -0.000 0.000 0.269 71 N C -2.779 172.837 175.510 0.176 0.000 1.209 71 N CA -1.186 51.968 53.050 0.173 0.000 0.969 71 N CB 0.296 38.846 38.487 0.105 0.000 1.173 71 N HN 0.202 nan 8.380 nan 0.000 0.475 72 P HA 0.021 nan 4.420 nan 0.000 0.265 72 P C -2.434 174.939 177.300 0.122 0.000 1.187 72 P CA -0.496 62.687 63.100 0.139 0.000 0.766 72 P CB 0.016 31.779 31.700 0.104 0.000 0.820 73 P HA 0.046 nan 4.420 nan 0.000 0.275 73 P C -0.175 177.144 177.300 0.032 0.000 1.228 73 P CA -0.015 63.145 63.100 0.101 0.000 0.786 73 P CB 0.313 32.076 31.700 0.106 0.000 0.927 74 T N -1.143 113.405 114.554 -0.010 0.000 2.788 74 T HA 0.128 4.478 4.350 -0.000 0.000 0.287 74 T C 1.466 176.121 174.700 -0.075 0.000 1.007 74 T CA -0.286 61.792 62.100 -0.037 0.000 1.005 74 T CB -0.150 68.689 68.868 -0.049 0.000 1.012 74 T HN 0.255 nan 8.240 nan 0.000 0.530 75 S N 0.257 115.919 115.700 -0.063 0.000 2.370 75 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 75 S C 1.698 176.230 174.600 -0.113 0.000 1.033 75 S CA 1.645 59.803 58.200 -0.071 0.000 1.011 75 S CB -0.675 62.495 63.200 -0.050 0.000 0.852 75 S HN 0.938 nan 8.310 nan 0.000 0.457 76 D N 0.761 121.082 120.400 -0.133 0.000 2.178 76 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 76 D C 1.948 178.057 176.300 -0.318 0.000 0.974 76 D CA 0.989 54.881 54.000 -0.179 0.000 0.841 76 D CB -0.034 40.678 40.800 -0.148 0.000 0.953 76 D HN 0.471 nan 8.370 nan 0.000 0.478 77 E N -0.272 119.687 120.200 -0.402 0.000 2.072 77 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 77 E C 2.302 178.579 176.600 -0.538 0.000 0.985 77 E CA 0.659 56.592 56.400 -0.777 0.000 0.801 77 E CB -0.020 29.244 29.700 -0.727 0.000 0.750 77 E HN 0.404 nan 8.360 nan 0.000 0.452 78 I N 1.036 121.454 120.570 -0.253 0.000 2.264 78 I HA -0.258 3.911 4.170 -0.000 0.000 0.248 78 I C 2.247 178.296 176.117 -0.113 0.000 1.111 78 I CA 0.766 61.994 61.300 -0.120 0.000 1.382 78 I CB -0.184 37.780 38.000 -0.059 0.000 1.060 78 I HN -0.019 nan 8.210 nan 0.000 0.418 79 S N 0.065 115.678 115.700 -0.144 0.000 2.465 79 S HA -0.202 4.268 4.470 -0.000 0.000 0.241 79 S C 1.750 176.286 174.600 -0.108 0.000 1.000 79 S CA 1.141 59.275 58.200 -0.110 0.000 0.964 79 S CB -0.220 62.913 63.200 -0.111 0.000 0.763 79 S HN 0.538 nan 8.310 nan 0.000 0.512 80 Q N -0.046 119.650 119.800 -0.174 0.000 2.356 80 Q HA 0.264 4.604 4.340 -0.000 0.000 0.205 80 Q C -0.134 175.894 176.000 0.047 0.000 0.901 80 Q CA -0.026 55.713 55.803 -0.107 0.000 0.938 80 Q CB 0.165 28.736 28.738 -0.277 0.000 1.081 80 Q HN 0.447 nan 8.270 nan 0.000 0.517 81 L N 2.505 123.759 121.223 0.051 0.000 2.439 81 L HA 0.138 4.478 4.340 -0.000 0.000 0.269 81 L C 0.342 177.261 176.870 0.082 0.000 1.179 81 L CA -0.213 54.702 54.840 0.126 0.000 0.828 81 L CB 0.376 42.507 42.059 0.120 0.000 1.106 81 L HN 0.056 nan 8.230 nan 0.000 0.467 82 K N 3.065 123.518 120.400 0.088 0.000 2.118 82 K HA 0.503 4.822 4.320 -0.000 0.000 0.267 82 K C -2.632 173.998 176.600 0.051 0.000 0.991 82 K CA -1.918 54.406 56.287 0.060 0.000 0.916 82 K CB 1.078 33.613 32.500 0.058 0.000 1.041 82 K HN 0.153 nan 8.250 nan 0.000 0.455 83 P HA -0.001 nan 4.420 nan 0.000 0.266 83 P C 0.557 177.880 177.300 0.038 0.000 1.195 83 P CA 0.874 63.993 63.100 0.032 0.000 0.768 83 P CB 0.605 32.319 31.700 0.023 0.000 0.838 84 G N 1.355 110.180 108.800 0.042 0.000 2.176 84 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 84 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 84 G C 0.386 175.324 174.900 0.062 0.000 0.979 84 G CA 0.364 45.494 45.100 0.049 0.000 0.641 84 G HN 0.858 nan 8.290 nan 0.000 0.530 85 S N -1.041 114.699 115.700 0.067 0.000 2.655 85 S HA 0.764 5.234 4.470 -0.000 0.000 0.265 85 S C 0.144 174.806 174.600 0.102 0.000 1.240 85 S CA -0.133 58.115 58.200 0.079 0.000 0.986 85 S CB 2.458 65.708 63.200 0.083 0.000 0.985 85 S HN 1.014 nan 8.310 nan 0.000 0.562 86 V N 1.194 121.180 119.914 0.120 0.000 2.628 86 V HA 0.632 4.751 4.120 -0.000 0.000 0.306 86 V C -0.722 175.468 176.094 0.160 0.000 1.045 86 V CA -0.786 61.621 62.300 0.177 0.000 0.905 86 V CB 1.469 33.425 31.823 0.221 0.000 0.997 86 V HN 0.848 nan 8.190 nan 0.000 0.436 87 L N 5.836 127.170 121.223 0.185 0.000 2.362 87 L HA 0.729 5.068 4.340 -0.000 0.000 0.275 87 L C -0.957 176.040 176.870 0.211 0.000 0.998 87 L CA 0.088 55.027 54.840 0.166 0.000 0.820 87 L CB 1.563 43.709 42.059 0.146 0.000 1.270 87 L HN 0.564 nan 8.230 nan 0.000 0.415 88 I N 4.650 125.313 120.570 0.155 0.000 2.498 88 I HA 0.871 5.041 4.170 -0.000 0.000 0.290 88 I C 0.232 176.406 176.117 0.096 0.000 1.032 88 I CA -0.334 61.047 61.300 0.134 0.000 1.073 88 I CB 1.860 39.880 38.000 0.033 0.000 1.251 88 I HN 0.798 nan 8.210 nan 0.000 0.426 89 G N 4.234 113.090 108.800 0.094 0.000 2.340 89 G HA2 0.385 4.345 3.960 -0.000 0.000 0.299 89 G HA3 0.385 4.345 3.960 -0.000 0.000 0.299 89 G C -1.684 173.260 174.900 0.073 0.000 1.291 89 G CA -0.766 44.394 45.100 0.101 0.000 0.841 89 G HN 0.152 nan 8.290 nan 0.000 0.500 90 F N 0.942 121.022 119.950 0.217 0.000 2.472 90 F HA 0.442 4.969 4.527 -0.001 0.000 0.364 90 F C 1.391 177.257 175.800 0.109 0.000 1.090 90 F CA -0.280 57.808 58.000 0.147 0.000 1.188 90 F CB 1.042 40.102 39.000 0.099 0.000 1.105 90 F HN 0.170 nan 8.300 nan 0.000 0.536 91 L N 3.594 124.985 121.223 0.281 0.000 2.959 91 L HA 0.358 4.698 4.340 -0.000 0.000 0.259 91 L C 1.015 177.966 176.870 0.134 0.000 1.185 91 L CA -0.280 54.666 54.840 0.176 0.000 0.998 91 L CB -0.152 41.986 42.059 0.131 0.000 1.337 91 L HN 0.789 nan 8.230 nan 0.000 0.555 92 A N 0.995 123.902 122.820 0.144 0.000 2.560 92 A HA -0.162 4.158 4.320 -0.000 0.000 0.299 92 A C -1.135 176.490 177.584 0.067 0.000 1.484 92 A CA 0.478 52.566 52.037 0.086 0.000 0.749 92 A CB -1.414 17.621 19.000 0.059 0.000 1.072 92 A HN 0.348 nan 8.150 nan 0.000 0.426 93 P HA -0.201 nan 4.420 nan 0.000 0.218 93 P C 1.516 178.840 177.300 0.039 0.000 1.148 93 P CA 1.306 64.439 63.100 0.055 0.000 0.822 93 P CB 0.010 31.748 31.700 0.063 0.000 0.784 94 R N -0.163 120.360 120.500 0.038 0.000 2.075 94 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 94 R C 2.295 178.606 176.300 0.019 0.000 1.114 94 R CA 2.097 58.213 56.100 0.026 0.000 0.972 94 R CB -1.805 28.510 30.300 0.024 0.000 0.869 94 R HN 0.349 nan 8.270 nan 0.000 0.437 95 T N -2.193 112.373 114.554 0.020 0.000 3.037 95 T HA 0.110 4.460 4.350 -0.000 0.000 0.251 95 T C 1.027 175.736 174.700 0.014 0.000 1.079 95 T CA 0.087 62.195 62.100 0.013 0.000 1.067 95 T CB 0.313 69.186 68.868 0.008 0.000 0.948 95 T HN 0.113 nan 8.240 nan 0.000 0.496 96 Q N 1.409 121.222 119.800 0.021 0.000 2.928 96 Q HA 0.249 4.588 4.340 -0.000 0.000 0.353 96 Q C -2.041 173.971 176.000 0.019 0.000 0.870 96 Q CA -1.839 53.976 55.803 0.020 0.000 0.963 96 Q CB 1.696 30.450 28.738 0.027 0.000 1.419 96 Q HN 0.315 nan 8.270 nan 0.000 0.396 97 P HA -0.189 nan 4.420 nan 0.000 0.220 97 P C 0.565 177.869 177.300 0.006 0.000 1.148 97 P CA 1.156 64.263 63.100 0.011 0.000 0.803 97 P CB 0.456 32.160 31.700 0.007 0.000 0.782 98 E N -0.677 119.526 120.200 0.005 0.000 2.265 98 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 98 E C 1.956 178.557 176.600 0.002 0.000 0.996 98 E CA 0.342 56.742 56.400 0.001 0.000 0.832 98 E CB -0.483 29.217 29.700 -0.001 0.000 0.756 98 E HN 0.112 nan 8.360 nan 0.000 0.491 99 L N 0.898 122.126 121.223 0.009 0.000 2.042 99 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 99 L C 2.254 179.129 176.870 0.007 0.000 1.076 99 L CA 1.865 56.713 54.840 0.013 0.000 0.749 99 L CB -0.721 41.355 42.059 0.027 0.000 0.893 99 L HN 0.045 nan 8.230 nan 0.000 0.432 100 A N -2.034 120.788 122.820 0.004 0.000 1.883 100 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 100 A C 2.558 180.132 177.584 -0.017 0.000 1.186 100 A CA 2.197 54.229 52.037 -0.010 0.000 0.624 100 A CB -1.114 17.879 19.000 -0.012 0.000 0.822 100 A HN 0.458 nan 8.150 nan 0.000 0.444 101 S N -1.068 114.624 115.700 -0.013 0.000 2.356 101 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 101 S C 2.226 176.817 174.600 -0.015 0.000 1.032 101 S CA 1.759 59.949 58.200 -0.016 0.000 1.005 101 S CB -0.337 62.855 63.200 -0.013 0.000 0.867 101 S HN 0.580 nan 8.310 nan 0.000 0.449 102 R N 0.946 121.439 120.500 -0.011 0.000 2.091 102 R HA 0.025 4.365 4.340 -0.000 0.000 0.238 102 R C 2.114 178.409 176.300 -0.009 0.000 1.136 102 R CA 1.646 57.739 56.100 -0.011 0.000 0.959 102 R CB -0.735 29.560 30.300 -0.009 0.000 0.856 102 R HN 0.472 nan 8.270 nan 0.000 0.437 103 L N -0.455 120.764 121.223 -0.007 0.000 2.109 103 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 103 L C 2.743 179.605 176.870 -0.013 0.000 1.086 103 L CA 1.490 56.328 54.840 -0.004 0.000 0.760 103 L CB -0.434 41.625 42.059 -0.000 0.000 0.910 103 L HN 0.218 nan 8.230 nan 0.000 0.437 104 R N 0.775 121.261 120.500 -0.023 0.000 2.083 104 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 104 R C 2.296 178.584 176.300 -0.020 0.000 1.137 104 R CA 1.603 57.685 56.100 -0.030 0.000 0.951 104 R CB -0.262 30.016 30.300 -0.038 0.000 0.851 104 R HN 0.261 nan 8.270 nan 0.000 0.434 105 I N 0.531 121.091 120.570 -0.017 0.000 2.361 105 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 105 I C 2.136 178.247 176.117 -0.009 0.000 1.133 105 I CA 1.223 62.515 61.300 -0.014 0.000 1.413 105 I CB -0.207 37.785 38.000 -0.014 0.000 1.073 105 I HN 0.276 nan 8.210 nan 0.000 0.424 106 A N -0.534 122.282 122.820 -0.007 0.000 2.235 106 A HA -0.125 4.195 4.320 -0.000 0.000 0.208 106 A C 0.984 178.572 177.584 0.007 0.000 1.172 106 A CA 0.730 52.767 52.037 -0.000 0.000 0.786 106 A CB -0.334 18.667 19.000 0.001 0.000 0.804 106 A HN 0.516 nan 8.150 nan 0.000 0.479 107 D N -1.553 118.849 120.400 0.002 0.000 2.800 107 D HA -0.128 4.511 4.640 -0.000 0.000 0.232 107 D C -0.589 175.722 176.300 0.018 0.000 1.137 107 D CA 0.944 54.948 54.000 0.007 0.000 0.718 107 D CB -1.701 39.106 40.800 0.010 0.000 1.084 107 D HN 0.193 nan 8.370 nan 0.000 0.432 108 V N 0.624 120.548 119.914 0.016 0.000 2.483 108 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 108 V C 0.907 177.005 176.094 0.006 0.000 1.035 108 V CA -0.400 61.918 62.300 0.030 0.000 0.896 108 V CB 2.055 33.904 31.823 0.042 0.000 0.986 108 V HN 0.166 nan 8.190 nan 0.000 0.447 109 T N 4.783 119.352 114.554 0.024 0.000 2.733 109 T HA 0.648 4.998 4.350 -0.000 0.000 0.294 109 T C 0.030 174.659 174.700 -0.118 0.000 0.956 109 T CA -0.136 61.939 62.100 -0.041 0.000 0.987 109 T CB 0.983 69.903 68.868 0.087 0.000 0.920 109 T HN 0.909 nan 8.240 nan 0.000 0.470 110 A N 3.613 126.258 122.820 -0.291 0.000 2.355 110 A HA 0.845 5.165 4.320 -0.000 0.000 0.317 110 A C -1.129 176.212 177.584 -0.405 0.000 1.094 110 A CA -0.720 51.205 52.037 -0.186 0.000 0.764 110 A CB 0.837 19.806 19.000 -0.052 0.000 1.230 110 A HN 0.731 nan 8.150 nan 0.000 0.448 111 F N 1.451 121.438 119.950 0.061 0.000 2.477 111 F HA 0.593 5.120 4.527 -0.000 0.000 0.335 111 F C 0.693 176.519 175.800 0.043 0.000 1.130 111 F CA -0.408 57.621 58.000 0.050 0.000 0.948 111 F CB 2.187 41.199 39.000 0.019 0.000 1.154 111 F HN 0.687 nan 8.300 nan 0.000 0.439 112 A N 4.694 127.626 122.820 0.186 0.000 2.309 112 A HA 0.420 4.740 4.320 -0.000 0.000 0.290 112 A C 1.104 178.780 177.584 0.153 0.000 1.206 112 A CA -0.526 51.607 52.037 0.161 0.000 0.850 112 A CB 0.454 19.539 19.000 0.142 0.000 1.118 112 A HN 0.825 nan 8.150 nan 0.000 0.523 113 M N 1.509 121.172 119.600 0.104 0.000 2.279 113 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 113 M C 1.324 177.734 176.300 0.184 0.000 1.062 113 M CA 1.447 56.768 55.300 0.035 0.000 1.099 113 M CB -1.264 31.182 32.600 -0.258 0.000 1.394 113 M HN 0.877 nan 8.290 nan 0.000 0.426 114 E N -0.170 120.217 120.200 0.311 0.000 2.265 114 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 114 E C 1.594 178.293 176.600 0.165 0.000 0.996 114 E CA 0.949 57.514 56.400 0.275 0.000 0.832 114 E CB -0.155 29.693 29.700 0.245 0.000 0.756 114 E HN 0.303 nan 8.360 nan 0.000 0.491 115 S N 0.156 115.942 115.700 0.143 0.000 2.577 115 S HA 0.146 4.616 4.470 -0.000 0.000 0.219 115 S C 0.435 175.095 174.600 0.100 0.000 0.962 115 S CA -0.324 57.943 58.200 0.112 0.000 0.921 115 S CB 0.236 63.501 63.200 0.108 0.000 0.789 115 S HN 0.127 nan 8.310 nan 0.000 0.497 116 I N 4.868 125.494 120.570 0.093 0.000 2.662 116 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 116 I C -2.015 174.136 176.117 0.056 0.000 1.161 116 I CA -1.907 59.431 61.300 0.064 0.000 1.415 116 I CB -0.456 37.566 38.000 0.038 0.000 1.385 116 I HN 0.036 nan 8.210 nan 0.000 0.552 117 P HA 0.186 nan 4.420 nan 0.000 0.274 117 P C -0.091 177.227 177.300 0.030 0.000 1.231 117 P CA -0.422 62.702 63.100 0.040 0.000 0.790 117 P CB 0.384 32.106 31.700 0.037 0.000 0.951 118 R N 3.143 123.660 120.500 0.029 0.000 3.701 118 R HA 0.420 4.760 4.340 -0.000 0.000 0.210 118 R C 0.526 176.834 176.300 0.014 0.000 1.598 118 R CA -0.328 55.786 56.100 0.022 0.000 1.427 118 R CB -1.429 28.885 30.300 0.023 0.000 1.339 118 R HN 0.695 nan 8.270 nan 0.000 0.720 119 I N -2.788 117.788 120.570 0.010 0.000 2.892 119 I HA 0.529 4.699 4.170 -0.000 0.000 0.306 119 I C 1.354 177.470 176.117 -0.002 0.000 1.078 119 I CA -0.411 60.891 61.300 0.004 0.000 1.032 119 I CB 2.482 40.485 38.000 0.005 0.000 1.229 119 I HN 0.197 nan 8.210 nan 0.000 0.435 120 S N 2.716 118.413 115.700 -0.005 0.000 2.370 120 S HA -0.140 4.329 4.470 -0.000 0.000 0.226 120 S C 1.710 176.302 174.600 -0.014 0.000 1.033 120 S CA 1.017 59.211 58.200 -0.009 0.000 1.011 120 S CB -0.570 62.624 63.200 -0.010 0.000 0.852 120 S HN 0.821 nan 8.310 nan 0.000 0.457 121 R N 1.309 121.800 120.500 -0.015 0.000 2.241 121 R HA 0.125 4.465 4.340 -0.000 0.000 0.224 121 R C 1.938 178.221 176.300 -0.028 0.000 1.101 121 R CA 1.045 57.131 56.100 -0.023 0.000 0.995 121 R CB -0.427 29.859 30.300 -0.023 0.000 0.870 121 R HN 0.611 nan 8.270 nan 0.000 0.463 122 A N 0.099 122.906 122.820 -0.022 0.000 2.387 122 A HA 0.067 4.387 4.320 -0.000 0.000 0.234 122 A C 1.482 179.054 177.584 -0.021 0.000 1.253 122 A CA -0.282 51.740 52.037 -0.025 0.000 0.894 122 A CB 0.208 19.200 19.000 -0.014 0.000 0.963 122 A HN 0.206 nan 8.150 nan 0.000 0.508 123 Q N -0.056 119.732 119.800 -0.019 0.000 2.152 123 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 123 Q C 2.026 178.013 176.000 -0.021 0.000 0.985 123 Q CA 2.068 57.862 55.803 -0.015 0.000 0.863 123 Q CB -0.380 28.349 28.738 -0.015 0.000 0.904 123 Q HN 0.828 nan 8.270 nan 0.000 0.422 124 T N -2.514 112.020 114.554 -0.033 0.000 3.118 124 T HA 0.046 4.396 4.350 -0.000 0.000 0.260 124 T C 1.390 176.056 174.700 -0.057 0.000 1.139 124 T CA 0.470 62.545 62.100 -0.043 0.000 1.085 124 T CB 0.020 68.858 68.868 -0.050 0.000 0.934 124 T HN 0.131 nan 8.240 nan 0.000 0.518 125 M N 1.049 120.616 119.600 -0.056 0.000 2.356 125 M HA 0.289 4.768 4.480 -0.000 0.000 0.262 125 M C 0.200 176.469 176.300 -0.052 0.000 1.097 125 M CA -0.210 55.043 55.300 -0.079 0.000 0.991 125 M CB 0.494 33.045 32.600 -0.082 0.000 1.450 125 M HN -0.028 nan 8.290 nan 0.000 0.495 126 D N 1.276 121.668 120.400 -0.013 0.000 2.483 126 D HA 0.288 4.928 4.640 -0.000 0.000 0.220 126 D C 0.919 177.262 176.300 0.073 0.000 1.173 126 D CA 0.015 54.035 54.000 0.032 0.000 0.964 126 D CB 0.893 41.715 40.800 0.037 0.000 1.046 126 D HN 0.274 nan 8.370 nan 0.000 0.517 127 A N 3.917 126.792 122.820 0.091 0.000 1.930 127 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 127 A C 2.296 180.120 177.584 0.399 0.000 1.175 127 A CA 0.722 52.893 52.037 0.223 0.000 0.627 127 A CB -0.385 18.680 19.000 0.108 0.000 0.815 127 A HN 0.641 nan 8.150 nan 0.000 0.443 128 L N -0.366 121.078 121.223 0.368 0.000 2.043 128 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 128 L C 2.855 179.827 176.870 0.170 0.000 1.075 128 L CA 1.671 56.674 54.840 0.271 0.000 0.752 128 L CB -0.434 41.738 42.059 0.189 0.000 0.891 128 L HN 0.337 nan 8.230 nan 0.000 0.432 129 S N -0.596 115.186 115.700 0.136 0.000 2.371 129 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 129 S C 2.193 176.853 174.600 0.100 0.000 1.029 129 S CA 1.342 59.598 58.200 0.094 0.000 0.978 129 S CB -0.188 63.051 63.200 0.065 0.000 0.833 129 S HN 0.628 nan 8.310 nan 0.000 0.466 130 S N 1.752 117.525 115.700 0.122 0.000 2.368 130 S HA -0.134 4.335 4.470 -0.000 0.000 0.225 130 S C 1.819 176.501 174.600 0.138 0.000 1.030 130 S CA 0.769 59.038 58.200 0.115 0.000 0.999 130 S CB -0.464 62.809 63.200 0.121 0.000 0.844 130 S HN 0.317 nan 8.310 nan 0.000 0.459 131 Q N 1.558 121.471 119.800 0.188 0.000 2.119 131 Q HA 0.187 4.527 4.340 -0.000 0.000 0.201 131 Q C 2.571 178.633 176.000 0.103 0.000 0.972 131 Q CA 1.536 57.435 55.803 0.160 0.000 0.847 131 Q CB -1.057 27.796 28.738 0.192 0.000 0.903 131 Q HN 0.743 nan 8.270 nan 0.000 0.433 132 A N 1.481 124.356 122.820 0.092 0.000 1.930 132 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 132 A C 1.968 179.597 177.584 0.074 0.000 1.175 132 A CA 1.234 53.310 52.037 0.067 0.000 0.627 132 A CB -0.412 18.622 19.000 0.057 0.000 0.815 132 A HN 0.275 nan 8.150 nan 0.000 0.443 133 N N 0.314 119.060 118.700 0.077 0.000 2.069 133 N HA -0.140 4.599 4.740 -0.000 0.000 0.191 133 N C 1.782 177.354 175.510 0.102 0.000 1.031 133 N CA 1.747 54.841 53.050 0.074 0.000 0.852 133 N CB -0.376 38.139 38.487 0.046 0.000 1.018 133 N HN 0.256 nan 8.380 nan 0.000 0.423 134 V N 1.637 121.614 119.914 0.106 0.000 2.343 134 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 134 V C 2.458 178.657 176.094 0.175 0.000 1.051 134 V CA 1.844 64.232 62.300 0.148 0.000 1.036 134 V CB -0.946 30.957 31.823 0.133 0.000 0.654 134 V HN 0.298 nan 8.190 nan 0.000 0.451 135 A N 0.535 123.424 122.820 0.115 0.000 1.902 135 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 135 A C 2.429 180.064 177.584 0.085 0.000 1.181 135 A CA 1.933 54.020 52.037 0.083 0.000 0.623 135 A CB -1.231 17.798 19.000 0.048 0.000 0.818 135 A HN 0.526 nan 8.150 nan 0.000 0.443 136 G N -1.618 107.241 108.800 0.098 0.000 2.418 136 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 136 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 136 G C 1.553 176.523 174.900 0.117 0.000 1.158 136 G CA 1.298 46.451 45.100 0.089 0.000 0.771 136 G HN 0.610 nan 8.290 nan 0.000 0.545 137 Y N 1.615 121.933 120.300 0.031 0.000 2.114 137 Y HA -0.059 4.490 4.550 -0.000 0.000 0.284 137 Y C 2.598 178.517 175.900 0.030 0.000 1.143 137 Y CA 2.038 60.158 58.100 0.033 0.000 1.135 137 Y CB 0.032 38.516 38.460 0.040 0.000 0.980 137 Y HN -0.022 nan 8.280 nan 0.000 0.499 138 K N 0.578 120.972 120.400 -0.009 0.000 2.211 138 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 138 K C 2.278 178.818 176.600 -0.100 0.000 1.050 138 K CA 0.925 57.139 56.287 -0.122 0.000 0.945 138 K CB -0.855 31.659 32.500 0.024 0.000 0.732 138 K HN 0.478 nan 8.250 nan 0.000 0.451 139 A N 0.984 123.778 122.820 -0.043 0.000 1.902 139 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 139 A C 2.462 180.014 177.584 -0.053 0.000 1.181 139 A CA 1.592 53.609 52.037 -0.033 0.000 0.623 139 A CB -0.590 18.407 19.000 -0.005 0.000 0.818 139 A HN 0.055 nan 8.150 nan 0.000 0.443 140 V N 0.147 120.017 119.914 -0.074 0.000 2.358 140 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 140 V C 2.544 178.574 176.094 -0.107 0.000 1.047 140 V CA 1.813 64.069 62.300 -0.073 0.000 1.035 140 V CB -0.761 31.027 31.823 -0.058 0.000 0.658 140 V HN 0.570 nan 8.190 nan 0.000 0.452 141 L N -0.680 120.425 121.223 -0.197 0.000 2.079 141 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 141 L C 2.460 179.270 176.870 -0.099 0.000 1.081 141 L CA 1.294 56.028 54.840 -0.177 0.000 0.752 141 L CB -0.593 41.308 42.059 -0.264 0.000 0.896 141 L HN 0.358 nan 8.230 nan 0.000 0.433 142 L N 0.142 121.315 121.223 -0.085 0.000 2.044 142 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 142 L C 2.383 179.231 176.870 -0.037 0.000 1.075 142 L CA 2.072 56.881 54.840 -0.051 0.000 0.747 142 L CB -1.125 40.910 42.059 -0.040 0.000 0.903 142 L HN 0.098 nan 8.230 nan 0.000 0.435 143 G N -0.813 107.968 108.800 -0.033 0.000 2.446 143 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 143 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 143 G C 1.590 176.482 174.900 -0.014 0.000 1.168 143 G CA 0.915 46.005 45.100 -0.017 0.000 0.771 143 G HN 0.638 nan 8.290 nan 0.000 0.551 144 A N 0.474 123.282 122.820 -0.020 0.000 1.969 144 A HA 0.069 4.388 4.320 -0.000 0.000 0.218 144 A C 2.677 180.246 177.584 -0.025 0.000 1.169 144 A CA 2.167 54.197 52.037 -0.012 0.000 0.635 144 A CB -0.442 18.554 19.000 -0.008 0.000 0.810 144 A HN 0.311 nan 8.150 nan 0.000 0.445 145 S N -0.380 115.300 115.700 -0.034 0.000 2.406 145 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 145 S C 1.635 176.213 174.600 -0.037 0.000 1.020 145 S CA 1.098 59.276 58.200 -0.037 0.000 0.965 145 S CB -0.268 62.909 63.200 -0.038 0.000 0.798 145 S HN 0.516 nan 8.310 nan 0.000 0.488 146 L N 0.823 122.028 121.223 -0.030 0.000 2.375 146 L HA 0.154 4.493 4.340 -0.000 0.000 0.215 146 L C 1.304 178.157 176.870 -0.027 0.000 1.108 146 L CA -0.066 54.759 54.840 -0.026 0.000 0.830 146 L CB -0.212 41.837 42.059 -0.017 0.000 0.959 146 L HN 0.148 nan 8.230 nan 0.000 0.457 147 S N -0.110 115.574 115.700 -0.026 0.000 2.563 147 S HA -0.038 4.431 4.470 -0.000 0.000 0.284 147 S C 1.417 175.987 174.600 -0.050 0.000 1.331 147 S CA 0.176 58.361 58.200 -0.025 0.000 1.047 147 S CB 0.777 63.969 63.200 -0.013 0.000 0.859 147 S HN 0.421 nan 8.310 nan 0.000 0.514 148 T N 2.317 116.842 114.554 -0.047 0.000 3.129 148 T HA 0.317 4.667 4.350 -0.000 0.000 0.251 148 T C 0.583 175.225 174.700 -0.096 0.000 1.117 148 T CA 0.022 62.081 62.100 -0.069 0.000 1.034 148 T CB -0.116 68.722 68.868 -0.051 0.000 0.968 148 T HN 0.546 nan 8.240 nan 0.000 0.526 149 R N -0.513 119.939 120.500 -0.081 0.000 2.837 149 R HA 0.580 4.919 4.340 -0.000 0.000 0.271 149 R C -1.107 175.156 176.300 -0.061 0.000 0.993 149 R CA -1.017 55.043 56.100 -0.067 0.000 0.931 149 R CB 1.198 31.509 30.300 0.018 0.000 1.206 149 R HN 0.112 nan 8.270 nan 0.000 0.474 150 F N 0.326 120.278 119.950 0.003 0.000 2.589 150 F HA -0.077 4.450 4.527 -0.000 0.000 0.352 150 F C 1.662 177.468 175.800 0.009 0.000 1.168 150 F CA 0.231 58.234 58.000 0.005 0.000 1.353 150 F CB 0.437 39.440 39.000 0.005 0.000 1.116 150 F HN 0.218 nan 8.300 nan 0.000 0.608 151 V N 2.183 122.248 119.914 0.252 0.000 2.331 151 V HA -0.017 4.103 4.120 -0.000 0.000 0.242 151 V C -1.811 174.356 176.094 0.122 0.000 1.034 151 V CA 0.777 63.166 62.300 0.148 0.000 1.027 151 V CB -1.137 30.748 31.823 0.103 0.000 0.667 151 V HN 0.545 nan 8.190 nan 0.000 0.457 152 P HA 0.088 nan 4.420 nan 0.000 0.277 152 P C -0.297 176.979 177.300 -0.039 0.000 1.240 152 P CA -0.147 62.962 63.100 0.016 0.000 0.798 152 P CB 0.531 32.218 31.700 -0.022 0.000 0.979 153 M N 3.110 122.686 119.600 -0.040 0.000 2.252 153 M HA 0.149 4.628 4.480 -0.000 0.000 0.348 153 M C -1.102 175.112 176.300 -0.143 0.000 1.334 153 M CA 0.624 55.884 55.300 -0.067 0.000 1.071 153 M CB -0.397 32.181 32.600 -0.037 0.000 1.763 153 M HN 0.242 nan 8.290 nan 0.000 0.452 154 L N 4.279 125.383 121.223 -0.199 0.000 2.401 154 L HA 0.495 4.834 4.340 -0.000 0.000 0.266 154 L C -0.650 176.126 176.870 -0.156 0.000 0.991 154 L CA -0.787 53.905 54.840 -0.247 0.000 0.818 154 L CB 2.542 44.300 42.059 -0.501 0.000 1.321 154 L HN 0.589 nan 8.230 nan 0.000 0.413 155 T N 0.701 115.185 114.554 -0.116 0.000 2.821 155 T HA 0.465 4.815 4.350 -0.000 0.000 0.307 155 T C 0.083 174.743 174.700 -0.067 0.000 1.034 155 T CA -0.546 61.510 62.100 -0.072 0.000 0.953 155 T CB 1.009 69.847 68.868 -0.050 0.000 0.968 155 T HN 0.733 nan 8.240 nan 0.000 0.462 156 T N -0.343 114.178 114.554 -0.055 0.000 2.927 156 T HA 0.728 5.078 4.350 -0.000 0.000 0.286 156 T C 1.632 176.323 174.700 -0.017 0.000 1.040 156 T CA -0.464 61.614 62.100 -0.038 0.000 1.010 156 T CB 1.443 70.292 68.868 -0.031 0.000 1.177 156 T HN 0.289 nan 8.240 nan 0.000 0.546 157 A N 0.251 123.066 122.820 -0.008 0.000 2.015 157 A HA 0.301 4.621 4.320 -0.000 0.000 0.219 157 A C 2.418 180.005 177.584 0.005 0.000 1.163 157 A CA 1.585 53.621 52.037 -0.001 0.000 0.646 157 A CB -1.359 17.642 19.000 0.001 0.000 0.806 157 A HN 1.212 nan 8.150 nan 0.000 0.448 158 A N -1.548 121.279 122.820 0.011 0.000 2.021 158 A HA 0.486 4.805 4.320 -0.000 0.000 0.216 158 A C 1.216 178.811 177.584 0.019 0.000 1.163 158 A CA 1.386 53.434 52.037 0.019 0.000 0.676 158 A CB -0.370 18.649 19.000 0.033 0.000 0.818 158 A HN 1.704 nan 8.150 nan 0.000 0.453 159 G N -2.848 105.960 108.800 0.013 0.000 2.328 159 G HA2 0.419 4.379 3.960 -0.000 0.000 0.299 159 G HA3 0.419 4.379 3.960 -0.000 0.000 0.299 159 G C -0.942 173.958 174.900 0.001 0.000 1.435 159 G CA -0.169 44.938 45.100 0.012 0.000 0.865 159 G HN 0.176 nan 8.290 nan 0.000 0.601 160 T N 0.071 114.624 114.554 -0.002 0.000 2.867 160 T HA 0.708 5.058 4.350 -0.000 0.000 0.282 160 T C 0.284 174.985 174.700 0.001 0.000 1.000 160 T CA -0.069 62.021 62.100 -0.015 0.000 1.042 160 T CB 1.470 70.327 68.868 -0.017 0.000 0.973 160 T HN 1.670 nan 8.240 nan 0.000 0.465 161 V N -1.565 118.342 119.914 -0.011 0.000 2.735 161 V HA 0.981 5.100 4.120 -0.000 0.000 0.310 161 V C -0.074 176.023 176.094 0.006 0.000 1.061 161 V CA -1.361 60.954 62.300 0.024 0.000 0.913 161 V CB 0.797 32.680 31.823 0.101 0.000 1.005 161 V HN 1.011 nan 8.190 nan 0.000 0.428 162 K N 4.067 124.479 120.400 0.020 0.000 2.168 162 K HA 0.725 5.044 4.320 -0.000 0.000 0.258 162 K C -2.366 174.249 176.600 0.026 0.000 1.010 162 K CA -1.190 55.104 56.287 0.012 0.000 0.929 162 K CB -0.462 32.043 32.500 0.009 0.000 0.998 162 K HN 0.871 nan 8.250 nan 0.000 0.479 163 P HA 0.343 nan 4.420 nan 0.000 0.274 163 P C -0.473 176.857 177.300 0.050 0.000 1.237 163 P CA -0.275 62.847 63.100 0.038 0.000 0.793 163 P CB 0.826 32.544 31.700 0.030 0.000 0.977 164 A N 2.054 124.917 122.820 0.071 0.000 2.407 164 A HA 0.420 4.740 4.320 -0.000 0.000 0.248 164 A C 0.545 178.180 177.584 0.086 0.000 1.082 164 A CA -0.100 51.983 52.037 0.076 0.000 0.785 164 A CB -0.468 18.586 19.000 0.089 0.000 1.020 164 A HN 0.589 nan 8.150 nan 0.000 0.489 165 S N 0.774 116.532 115.700 0.098 0.000 2.462 165 S HA 0.713 5.183 4.470 -0.000 0.000 0.294 165 S C -0.254 174.567 174.600 0.369 0.000 1.144 165 S CA -0.041 58.269 58.200 0.182 0.000 1.088 165 S CB 1.410 64.615 63.200 0.008 0.000 1.009 165 S HN 1.674 nan 8.310 nan 0.000 0.484 166 A N 2.900 125.926 122.820 0.344 0.000 2.331 166 A HA 0.765 5.084 4.320 -0.000 0.000 0.320 166 A C -0.931 176.654 177.584 0.003 0.000 1.138 166 A CA -0.795 51.358 52.037 0.194 0.000 0.790 166 A CB 1.068 20.125 19.000 0.096 0.000 1.206 166 A HN 1.024 nan 8.150 nan 0.000 0.470 167 L N 3.267 124.284 121.223 -0.343 0.000 2.341 167 L HA 0.736 5.076 4.340 -0.000 0.000 0.278 167 L C -1.131 175.565 176.870 -0.290 0.000 1.005 167 L CA -0.322 54.118 54.840 -0.666 0.000 0.818 167 L CB 1.965 43.163 42.059 -1.435 0.000 1.259 167 L HN 0.406 nan 8.230 nan 0.000 0.418 168 V N 6.403 126.215 119.914 -0.170 0.000 2.417 168 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 168 V C -0.212 175.863 176.094 -0.031 0.000 1.024 168 V CA -0.512 61.747 62.300 -0.068 0.000 0.861 168 V CB 1.594 33.409 31.823 -0.012 0.000 0.985 168 V HN 0.602 nan 8.190 nan 0.000 0.436 169 L N 4.633 125.851 121.223 -0.008 0.000 2.294 169 L HA 0.805 5.145 4.340 -0.000 0.000 0.283 169 L C 0.588 177.488 176.870 0.049 0.000 1.015 169 L CA -0.351 54.528 54.840 0.065 0.000 0.831 169 L CB 1.412 43.502 42.059 0.052 0.000 1.217 169 L HN 0.935 nan 8.230 nan 0.000 0.420 170 G N 2.773 111.594 108.800 0.035 0.000 3.251 170 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.680 170 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.680 170 G C -0.837 174.075 174.900 0.019 0.000 1.129 170 G CA -0.930 44.176 45.100 0.009 0.000 0.994 170 G HN 0.365 nan 8.290 nan 0.000 0.450 171 V N 3.524 123.453 119.914 0.024 0.000 2.294 171 V HA 0.655 4.774 4.120 -0.000 0.000 0.258 171 V C 1.375 177.490 176.094 0.033 0.000 1.080 171 V CA 0.358 62.685 62.300 0.046 0.000 1.128 171 V CB 0.292 32.168 31.823 0.089 0.000 1.323 171 V HN 1.203 nan 8.190 nan 0.000 0.498 172 G N 0.861 109.676 108.800 0.026 0.000 2.582 172 G HA2 0.353 4.312 3.960 -0.000 0.000 0.232 172 G HA3 0.353 4.312 3.960 -0.000 0.000 0.232 172 G C 1.137 176.054 174.900 0.029 0.000 1.458 172 G CA 0.074 45.188 45.100 0.023 0.000 1.062 172 G HN 0.144 nan 8.290 nan 0.000 0.566 173 V N 1.020 120.953 119.914 0.031 0.000 2.295 173 V HA -0.163 3.956 4.120 -0.000 0.000 0.246 173 V C 3.337 179.457 176.094 0.043 0.000 1.049 173 V CA 2.599 64.921 62.300 0.036 0.000 1.024 173 V CB -1.064 30.783 31.823 0.041 0.000 0.648 173 V HN 0.740 nan 8.190 nan 0.000 0.447 174 A N 0.444 123.290 122.820 0.043 0.000 1.877 174 A HA -0.096 4.223 4.320 -0.000 0.000 0.216 174 A C 2.424 180.036 177.584 0.047 0.000 1.186 174 A CA 1.992 54.058 52.037 0.049 0.000 0.620 174 A CB -1.273 17.750 19.000 0.039 0.000 0.822 174 A HN 0.535 nan 8.150 nan 0.000 0.443 175 G N -0.528 108.295 108.800 0.039 0.000 2.422 175 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.218 175 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.218 175 G C 1.476 176.404 174.900 0.047 0.000 1.146 175 G CA 1.167 46.290 45.100 0.038 0.000 0.769 175 G HN 0.418 nan 8.290 nan 0.000 0.547 176 L N 0.160 121.412 121.223 0.047 0.000 2.056 176 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 176 L C 2.798 179.701 176.870 0.056 0.000 1.078 176 L CA 2.077 56.947 54.840 0.049 0.000 0.749 176 L CB -0.522 41.560 42.059 0.038 0.000 0.901 176 L HN 0.268 nan 8.230 nan 0.000 0.433 177 Q N -0.455 119.382 119.800 0.062 0.000 2.124 177 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 177 Q C 2.156 178.215 176.000 0.097 0.000 0.977 177 Q CA 1.891 57.744 55.803 0.083 0.000 0.850 177 Q CB -0.391 28.405 28.738 0.096 0.000 0.901 177 Q HN 0.556 nan 8.270 nan 0.000 0.429 178 A N 0.160 123.027 122.820 0.078 0.000 1.883 178 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 178 A C 2.114 179.732 177.584 0.057 0.000 1.186 178 A CA 1.546 53.620 52.037 0.061 0.000 0.624 178 A CB -0.865 18.158 19.000 0.038 0.000 0.822 178 A HN 0.455 nan 8.150 nan 0.000 0.444 179 L N -0.841 120.415 121.223 0.056 0.000 2.042 179 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 179 L C 3.121 180.031 176.870 0.066 0.000 1.076 179 L CA 1.201 56.076 54.840 0.059 0.000 0.749 179 L CB -0.568 41.529 42.059 0.064 0.000 0.893 179 L HN 0.453 nan 8.230 nan 0.000 0.432 180 A N -0.596 122.266 122.820 0.070 0.000 1.877 180 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 180 A C 2.366 180.001 177.584 0.086 0.000 1.186 180 A CA 2.323 54.403 52.037 0.071 0.000 0.620 180 A CB -0.909 18.131 19.000 0.067 0.000 0.822 180 A HN 0.387 nan 8.150 nan 0.000 0.443 181 T N 0.240 114.859 114.554 0.108 0.000 2.777 181 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 181 T C 2.232 176.978 174.700 0.078 0.000 1.040 181 T CA 1.447 63.623 62.100 0.127 0.000 1.141 181 T CB -0.434 68.535 68.868 0.168 0.000 0.868 181 T HN 0.583 nan 8.240 nan 0.000 0.444 182 A N 1.712 124.569 122.820 0.061 0.000 1.902 182 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 182 A C 2.195 179.816 177.584 0.061 0.000 1.181 182 A CA 2.034 54.103 52.037 0.053 0.000 0.623 182 A CB -0.520 18.512 19.000 0.052 0.000 0.818 182 A HN 0.354 nan 8.150 nan 0.000 0.443 183 K N 0.146 120.585 120.400 0.065 0.000 2.026 183 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 183 K C 2.121 178.755 176.600 0.057 0.000 1.048 183 K CA 1.709 58.033 56.287 0.061 0.000 0.929 183 K CB -0.352 32.184 32.500 0.060 0.000 0.713 183 K HN 0.486 nan 8.250 nan 0.000 0.439 184 R N -0.371 120.167 120.500 0.063 0.000 2.096 184 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 184 R C 1.988 178.322 176.300 0.057 0.000 1.139 184 R CA 1.486 57.624 56.100 0.063 0.000 0.952 184 R CB -0.561 29.789 30.300 0.083 0.000 0.854 184 R HN 0.140 nan 8.270 nan 0.000 0.436 185 L N -0.386 120.872 121.223 0.059 0.000 2.465 185 L HA 0.059 4.399 4.340 -0.000 0.000 0.224 185 L C 1.129 178.030 176.870 0.052 0.000 1.145 185 L CA 1.829 56.702 54.840 0.055 0.000 0.834 185 L CB -0.017 42.073 42.059 0.051 0.000 0.944 185 L HN 0.526 nan 8.230 nan 0.000 0.451 186 G N -2.346 106.483 108.800 0.048 0.000 2.184 186 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.206 186 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.206 186 G C 0.519 175.448 174.900 0.049 0.000 0.995 186 G CA 0.038 45.162 45.100 0.041 0.000 0.651 186 G HN 0.730 nan 8.290 nan 0.000 0.511 187 A N 0.144 123.001 122.820 0.061 0.000 2.407 187 A HA 0.751 5.071 4.320 -0.000 0.000 0.248 187 A C 0.753 178.383 177.584 0.076 0.000 1.082 187 A CA 1.214 53.295 52.037 0.073 0.000 0.785 187 A CB 0.239 19.289 19.000 0.084 0.000 1.020 187 A HN 1.830 nan 8.150 nan 0.000 0.489 188 K N 1.168 121.619 120.400 0.085 0.000 2.339 188 K HA 0.538 4.858 4.320 -0.000 0.000 0.286 188 K C 0.229 176.917 176.600 0.146 0.000 1.050 188 K CA 0.224 56.569 56.287 0.096 0.000 0.956 188 K CB -0.242 32.304 32.500 0.077 0.000 0.990 188 K HN 1.370 nan 8.250 nan 0.000 0.475 189 T N -1.259 113.378 114.554 0.138 0.000 2.885 189 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 189 T C -0.134 174.661 174.700 0.159 0.000 1.019 189 T CA -0.645 61.540 62.100 0.143 0.000 1.010 189 T CB 1.684 70.611 68.868 0.098 0.000 1.022 189 T HN 0.408 nan 8.240 nan 0.000 0.466 190 T N 1.276 115.906 114.554 0.128 0.000 2.952 190 T HA 0.731 5.081 4.350 -0.000 0.000 0.305 190 T C -0.138 174.572 174.700 0.016 0.000 1.064 190 T CA -0.835 61.327 62.100 0.103 0.000 1.008 190 T CB 1.727 70.689 68.868 0.158 0.000 1.078 190 T HN 1.109 nan 8.240 nan 0.000 0.459 191 G N 1.137 109.989 108.800 0.087 0.000 2.482 191 G HA2 0.659 4.619 3.960 -0.000 0.000 0.317 191 G HA3 0.659 4.619 3.960 -0.000 0.000 0.317 191 G C -2.130 172.810 174.900 0.067 0.000 1.241 191 G CA -0.572 44.588 45.100 0.099 0.000 0.967 191 G HN 0.614 nan 8.290 nan 0.000 0.482 192 Y N 1.163 121.388 120.300 -0.125 0.000 2.457 192 Y HA 0.652 5.202 4.550 -0.000 0.000 0.343 192 Y C -1.444 174.386 175.900 -0.117 0.000 0.994 192 Y CA -1.171 56.740 58.100 -0.313 0.000 1.031 192 Y CB 2.501 40.782 38.460 -0.297 0.000 1.246 192 Y HN 0.537 nan 8.280 nan 0.000 0.449 193 D N 3.904 123.674 120.400 -1.051 0.000 2.837 193 D HA 0.196 4.836 4.640 -0.000 0.000 0.220 193 D C 0.515 176.404 176.300 -0.685 0.000 1.236 193 D CA -0.271 53.360 54.000 -0.615 0.000 0.838 193 D CB 2.622 43.402 40.800 -0.034 0.000 1.647 193 D HN 0.582 nan 8.370 nan 0.000 0.486 194 V N 1.499 121.156 119.914 -0.429 0.000 2.759 194 V HA 0.063 4.183 4.120 -0.000 0.000 0.256 194 V C 0.888 176.967 176.094 -0.025 0.000 1.080 194 V CA 0.825 63.022 62.300 -0.173 0.000 1.101 194 V CB -0.646 31.152 31.823 -0.041 0.000 0.698 194 V HN 0.321 nan 8.190 nan 0.000 0.477 195 R N 2.093 122.595 120.500 0.004 0.000 2.210 195 R HA 0.312 4.651 4.340 -0.000 0.000 0.338 195 R C -1.380 174.982 176.300 0.102 0.000 1.062 195 R CA -1.385 54.741 56.100 0.043 0.000 0.902 195 R CB 0.684 30.993 30.300 0.014 0.000 1.050 195 R HN 0.300 nan 8.270 nan 0.000 0.461 196 P HA -0.233 nan 4.420 nan 0.000 0.220 196 P C 0.685 177.893 177.300 -0.154 0.000 1.148 196 P CA 1.240 64.397 63.100 0.095 0.000 0.803 196 P CB 0.288 32.042 31.700 0.090 0.000 0.782 197 E N 0.417 120.548 120.200 -0.116 0.000 2.409 197 E HA -0.059 4.290 4.350 -0.000 0.000 0.198 197 E C 1.623 178.084 176.600 -0.232 0.000 1.024 197 E CA 0.660 56.964 56.400 -0.160 0.000 0.861 197 E CB -1.189 28.458 29.700 -0.088 0.000 0.788 197 E HN 0.117 nan 8.360 nan 0.000 0.521 198 V N 1.405 121.165 119.914 -0.256 0.000 3.217 198 V HA -0.062 4.058 4.120 -0.000 0.000 0.264 198 V C 2.506 178.299 176.094 -0.503 0.000 1.135 198 V CA 1.008 63.161 62.300 -0.244 0.000 1.142 198 V CB -0.449 31.340 31.823 -0.055 0.000 0.754 198 V HN 0.390 nan 8.190 nan 0.000 0.484 199 A N 0.340 122.542 122.820 -1.030 0.000 1.917 199 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 199 A C 2.165 179.402 177.584 -0.579 0.000 1.182 199 A CA 2.145 53.338 52.037 -1.406 0.000 0.633 199 A CB -0.402 17.561 19.000 -1.727 0.000 0.819 199 A HN 0.596 nan 8.150 nan 0.000 0.448 200 E N -0.566 119.400 120.200 -0.390 0.000 2.110 200 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 200 E C 2.320 178.838 176.600 -0.137 0.000 0.988 200 E CA 1.440 57.714 56.400 -0.211 0.000 0.804 200 E CB -0.183 29.421 29.700 -0.159 0.000 0.745 200 E HN 0.761 nan 8.360 nan 0.000 0.458 201 Q N 0.132 119.851 119.800 -0.134 0.000 2.084 201 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 201 Q C 2.379 178.364 176.000 -0.025 0.000 0.978 201 Q CA 1.296 57.060 55.803 -0.064 0.000 0.844 201 Q CB -0.021 28.688 28.738 -0.049 0.000 0.898 201 Q HN 0.148 nan 8.270 nan 0.000 0.426 202 V N 1.048 120.952 119.914 -0.017 0.000 2.287 202 V HA -0.295 3.824 4.120 -0.000 0.000 0.248 202 V C 2.158 178.292 176.094 0.066 0.000 1.053 202 V CA 1.974 64.321 62.300 0.079 0.000 1.027 202 V CB -0.486 31.480 31.823 0.237 0.000 0.646 202 V HN 0.299 nan 8.190 nan 0.000 0.447 203 R N 0.710 121.221 120.500 0.020 0.000 2.120 203 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 203 R C 2.521 178.831 176.300 0.016 0.000 1.123 203 R CA 1.535 57.651 56.100 0.026 0.000 0.975 203 R CB -0.501 29.794 30.300 -0.008 0.000 0.866 203 R HN 0.703 nan 8.270 nan 0.000 0.446 204 S N 0.432 116.131 115.700 -0.002 0.000 2.447 204 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 204 S C 1.831 176.440 174.600 0.015 0.000 1.006 204 S CA 0.993 59.193 58.200 -0.000 0.000 0.957 204 S CB -0.133 63.059 63.200 -0.013 0.000 0.773 204 S HN 0.249 nan 8.310 nan 0.000 0.507 205 V N -2.417 117.514 119.914 0.028 0.000 3.444 205 V HA 0.696 4.816 4.120 -0.000 0.000 0.308 205 V C 1.306 177.428 176.094 0.047 0.000 1.371 205 V CA -0.056 62.266 62.300 0.038 0.000 1.141 205 V CB -0.957 30.892 31.823 0.043 0.000 1.037 205 V HN 0.747 nan 8.190 nan 0.000 0.433 206 G N -0.177 108.652 108.800 0.048 0.000 2.137 206 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.237 206 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.237 206 G C 0.244 175.187 174.900 0.072 0.000 1.002 206 G CA 0.267 45.399 45.100 0.054 0.000 0.702 206 G HN 1.642 nan 8.290 nan 0.000 0.515 207 A N -0.341 122.531 122.820 0.087 0.000 2.295 207 A HA 0.781 5.101 4.320 -0.000 0.000 0.318 207 A C 0.421 178.090 177.584 0.142 0.000 1.134 207 A CA -0.426 51.679 52.037 0.113 0.000 0.827 207 A CB 0.741 19.812 19.000 0.118 0.000 1.136 207 A HN 0.294 nan 8.150 nan 0.000 0.493 208 Q N 1.126 121.020 119.800 0.157 0.000 2.352 208 Q HA 0.028 4.368 4.340 -0.000 0.000 0.260 208 Q C -0.599 175.559 176.000 0.263 0.000 0.976 208 Q CA 0.211 56.127 55.803 0.187 0.000 0.881 208 Q CB 0.999 29.834 28.738 0.162 0.000 1.235 208 Q HN 0.804 nan 8.270 nan 0.000 0.419 209 W N 5.312 126.651 121.300 0.065 0.000 2.332 209 W HA 0.226 4.886 4.660 -0.000 0.000 0.306 209 W C -1.020 175.558 176.519 0.099 0.000 1.149 209 W CA -0.978 56.409 57.345 0.069 0.000 1.271 209 W CB 0.585 30.074 29.460 0.048 0.000 1.243 209 W HN 0.451 nan 8.180 nan 0.000 0.459 210 L N 6.780 127.818 121.223 -0.308 0.000 2.433 210 L HA 0.108 4.448 4.340 -0.000 0.000 0.275 210 L C -0.573 175.990 176.870 -0.513 0.000 1.128 210 L CA 0.888 55.554 54.840 -0.290 0.000 0.875 210 L CB 0.437 42.391 42.059 -0.175 0.000 1.171 210 L HN 0.450 nan 8.230 nan 0.000 0.463 211 D N 3.229 123.474 120.400 -0.258 0.000 2.278 211 D HA 0.293 4.933 4.640 -0.000 0.000 0.245 211 D C 0.751 177.001 176.300 -0.083 0.000 1.052 211 D CA -0.445 53.462 54.000 -0.156 0.000 0.834 211 D CB 1.097 41.895 40.800 -0.003 0.000 1.194 211 D HN 0.585 nan 8.370 nan 0.000 0.481 212 L N 2.815 123.999 121.223 -0.064 0.000 2.202 212 L HA 0.422 4.762 4.340 -0.000 0.000 0.205 212 L C 1.341 178.194 176.870 -0.029 0.000 1.083 212 L CA 0.603 55.401 54.840 -0.070 0.000 0.790 212 L CB -0.406 41.595 42.059 -0.096 0.000 0.942 212 L HN 0.689 nan 8.230 nan 0.000 0.452 228 E N 1.224 121.429 120.200 0.008 0.000 2.001 228 E HA 0.413 4.763 4.350 -0.000 0.000 0.193 228 E C 2.276 178.879 176.600 0.004 0.000 0.994 228 E CA 2.244 58.648 56.400 0.006 0.000 0.815 228 E CB -1.224 28.479 29.700 0.005 0.000 0.770 228 E HN 1.499 nan 8.360 nan 0.000 0.453 229 A N 0.297 123.119 122.820 0.003 0.000 2.119 229 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 229 A C 2.353 179.938 177.584 0.001 0.000 1.152 229 A CA 1.894 53.932 52.037 0.001 0.000 0.708 229 A CB -0.571 18.429 19.000 0.001 0.000 0.805 229 A HN 0.658 nan 8.150 nan 0.000 0.460 230 E N -0.320 119.882 120.200 0.004 0.000 2.072 230 E HA -0.155 4.194 4.350 -0.000 0.000 0.190 230 E C 2.315 178.918 176.600 0.004 0.000 0.982 230 E CA 2.069 58.472 56.400 0.005 0.000 0.803 230 E CB -1.202 28.503 29.700 0.010 0.000 0.755 230 E HN 0.799 nan 8.360 nan 0.000 0.453 231 R N 0.395 120.899 120.500 0.006 0.000 2.105 231 R HA 0.285 4.625 4.340 -0.000 0.000 0.239 231 R C 2.766 179.065 176.300 -0.002 0.000 1.135 231 R CA 2.141 58.245 56.100 0.006 0.000 0.967 231 R CB -1.341 28.964 30.300 0.009 0.000 0.861 231 R HN 0.830 nan 8.270 nan 0.000 0.442 232 A N -0.322 122.496 122.820 -0.004 0.000 1.929 232 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 232 A C 2.655 180.230 177.584 -0.014 0.000 1.176 232 A CA 2.058 54.090 52.037 -0.009 0.000 0.628 232 A CB -0.789 18.207 19.000 -0.007 0.000 0.816 232 A HN 0.755 nan 8.150 nan 0.000 0.444 233 Q N -0.454 119.339 119.800 -0.011 0.000 2.124 233 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 233 Q C 2.085 178.071 176.000 -0.025 0.000 0.977 233 Q CA 2.014 57.808 55.803 -0.015 0.000 0.850 233 Q CB -0.788 27.944 28.738 -0.009 0.000 0.901 233 Q HN 0.894 nan 8.270 nan 0.000 0.429 234 Q N -0.557 119.229 119.800 -0.023 0.000 2.016 234 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 234 Q C 2.362 178.325 176.000 -0.061 0.000 0.978 234 Q CA 1.662 57.443 55.803 -0.036 0.000 0.833 234 Q CB -0.044 28.686 28.738 -0.014 0.000 0.895 234 Q HN 0.809 nan 8.270 nan 0.000 0.427 235 Q N -0.163 119.610 119.800 -0.045 0.000 2.096 235 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 235 Q C 2.085 178.049 176.000 -0.059 0.000 0.982 235 Q CA 1.798 57.569 55.803 -0.053 0.000 0.850 235 Q CB -0.065 28.654 28.738 -0.032 0.000 0.901 235 Q HN 0.310 nan 8.270 nan 0.000 0.422 236 Q N 0.193 119.967 119.800 -0.045 0.000 2.119 236 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 236 Q C 1.808 177.779 176.000 -0.049 0.000 0.972 236 Q CA 1.585 57.364 55.803 -0.040 0.000 0.847 236 Q CB -0.281 28.440 28.738 -0.028 0.000 0.903 236 Q HN 0.375 nan 8.270 nan 0.000 0.433 237 A N 0.085 122.870 122.820 -0.059 0.000 1.898 237 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 237 A C 1.965 179.486 177.584 -0.103 0.000 1.181 237 A CA 1.417 53.413 52.037 -0.069 0.000 0.620 237 A CB -0.822 18.137 19.000 -0.069 0.000 0.819 237 A HN 0.468 nan 8.150 nan 0.000 0.442 238 L N 0.223 121.355 121.223 -0.151 0.000 2.017 238 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 238 L C 2.263 179.056 176.870 -0.128 0.000 1.073 238 L CA 2.724 57.434 54.840 -0.218 0.000 0.745 238 L CB -0.810 41.071 42.059 -0.298 0.000 0.894 238 L HN 0.614 nan 8.230 nan 0.000 0.432 239 E N -0.763 119.384 120.200 -0.087 0.000 2.070 239 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 239 E C 1.725 178.310 176.600 -0.024 0.000 1.004 239 E CA 1.751 58.122 56.400 -0.049 0.000 0.805 239 E CB -0.063 29.614 29.700 -0.039 0.000 0.744 239 E HN 0.559 nan 8.360 nan 0.000 0.451 240 D N 0.041 120.425 120.400 -0.026 0.000 2.117 240 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 240 D C 1.819 178.127 176.300 0.013 0.000 0.987 240 D CA 1.346 55.340 54.000 -0.010 0.000 0.829 240 D CB -0.412 40.377 40.800 -0.018 0.000 0.961 240 D HN 0.319 nan 8.370 nan 0.000 0.460 241 A N 0.800 123.627 122.820 0.013 0.000 1.877 241 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 241 A C 2.375 180.092 177.584 0.222 0.000 1.186 241 A CA 0.977 53.070 52.037 0.093 0.000 0.620 241 A CB -0.813 18.220 19.000 0.054 0.000 0.822 241 A HN 0.203 nan 8.150 nan 0.000 0.443 242 I N 0.548 121.193 120.570 0.125 0.000 2.264 242 I HA -0.276 3.893 4.170 -0.000 0.000 0.248 242 I C 2.772 179.012 176.117 0.206 0.000 1.111 242 I CA 1.853 63.249 61.300 0.161 0.000 1.382 242 I CB -0.558 37.460 38.000 0.030 0.000 1.060 242 I HN 0.567 nan 8.210 nan 0.000 0.418 243 T N -1.507 113.114 114.554 0.111 0.000 2.977 243 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 243 T C 1.632 176.364 174.700 0.052 0.000 1.105 243 T CA 0.806 62.950 62.100 0.074 0.000 1.116 243 T CB -0.174 68.716 68.868 0.036 0.000 0.878 243 T HN 0.160 nan 8.240 nan 0.000 0.509 244 K N 0.275 120.690 120.400 0.026 0.000 2.459 244 K HA 0.289 4.609 4.320 -0.000 0.000 0.193 244 K C -0.187 176.222 176.600 -0.318 0.000 1.030 244 K CA -0.031 56.148 56.287 -0.180 0.000 1.026 244 K CB -0.144 32.148 32.500 -0.346 0.000 0.809 244 K HN 0.467 nan 8.250 nan 0.000 0.504 245 F N 0.823 120.772 119.950 -0.001 0.000 2.458 245 F HA 0.198 4.725 4.527 -0.001 0.000 0.330 245 F C 1.416 177.222 175.800 0.009 0.000 1.082 245 F CA -0.691 57.312 58.000 0.004 0.000 0.995 245 F CB 1.367 40.368 39.000 0.002 0.000 1.170 245 F HN -0.138 nan 8.300 nan 0.000 0.478 246 D N 1.584 122.099 120.400 0.192 0.000 2.213 246 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 246 D C 0.310 176.678 176.300 0.114 0.000 0.961 246 D CA 1.406 55.475 54.000 0.116 0.000 0.853 246 D CB 0.774 41.623 40.800 0.082 0.000 0.967 246 D HN 0.218 nan 8.370 nan 0.000 0.496 247 I N 1.127 121.783 120.570 0.144 0.000 2.534 247 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 247 I C -1.028 175.124 176.117 0.058 0.000 1.077 247 I CA -0.717 60.632 61.300 0.082 0.000 1.051 247 I CB 3.107 41.144 38.000 0.061 0.000 1.234 247 I HN -0.388 nan 8.210 nan 0.000 0.425 248 V N 6.670 126.594 119.914 0.017 0.000 2.483 248 V HA 0.480 4.600 4.120 -0.000 0.000 0.297 248 V C -0.336 175.738 176.094 -0.034 0.000 1.027 248 V CA -0.553 61.721 62.300 -0.044 0.000 0.855 248 V CB 2.190 33.990 31.823 -0.038 0.000 0.995 248 V HN 0.392 nan 8.190 nan 0.000 0.424 249 I N 4.431 124.972 120.570 -0.047 0.000 2.362 249 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 249 I C 0.368 176.470 176.117 -0.024 0.000 0.994 249 I CA -0.168 61.117 61.300 -0.026 0.000 1.158 249 I CB 1.834 39.824 38.000 -0.016 0.000 1.315 249 I HN 0.743 nan 8.210 nan 0.000 0.451 250 T N 0.984 115.529 114.554 -0.014 0.000 2.829 250 T HA 0.583 4.932 4.350 -0.000 0.000 0.280 250 T C 0.503 175.204 174.700 0.001 0.000 0.999 250 T CA -0.356 61.740 62.100 -0.006 0.000 0.983 250 T CB 1.867 70.731 68.868 -0.007 0.000 0.968 250 T HN 0.745 nan 8.240 nan 0.000 0.446 251 T N -1.151 113.408 114.554 0.008 0.000 3.130 251 T HA 0.499 4.849 4.350 -0.000 0.000 0.288 251 T C 0.785 175.490 174.700 0.009 0.000 0.936 251 T CA 0.125 62.230 62.100 0.008 0.000 0.897 251 T CB -0.066 68.810 68.868 0.014 0.000 1.178 251 T HN 1.032 nan 8.240 nan 0.000 0.543 252 A N 1.985 124.812 122.820 0.012 0.000 2.450 252 A HA 0.693 5.013 4.320 -0.000 0.000 0.255 252 A C -0.203 177.386 177.584 0.008 0.000 1.096 252 A CA -0.213 51.831 52.037 0.012 0.000 0.778 252 A CB -0.061 18.951 19.000 0.020 0.000 1.031 252 A HN 0.623 nan 8.150 nan 0.000 0.494 253 L N 2.125 123.352 121.223 0.007 0.000 2.333 253 L HA 0.660 5.000 4.340 -0.000 0.000 0.263 253 L C -0.887 175.987 176.870 0.006 0.000 1.014 253 L CA -1.036 53.806 54.840 0.003 0.000 0.820 253 L CB 2.325 44.384 42.059 -0.001 0.000 1.352 253 L HN 0.368 nan 8.230 nan 0.000 0.421 254 V N 1.445 121.362 119.914 0.005 0.000 2.409 254 V HA 0.324 4.444 4.120 -0.000 0.000 0.290 254 V C -2.319 173.779 176.094 0.007 0.000 1.017 254 V CA -1.671 60.633 62.300 0.008 0.000 0.841 254 V CB 1.633 33.461 31.823 0.008 0.000 1.003 254 V HN 0.569 nan 8.190 nan 0.000 0.426 255 P HA 0.181 nan 4.420 nan 0.000 0.261 255 P C 1.035 178.341 177.300 0.011 0.000 1.183 255 P CA 1.273 64.380 63.100 0.011 0.000 0.761 255 P CB 0.488 32.199 31.700 0.019 0.000 0.785 256 G N 1.899 110.703 108.800 0.008 0.000 2.155 256 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 256 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 256 G C 0.183 175.086 174.900 0.005 0.000 0.983 256 G CA -0.183 44.922 45.100 0.007 0.000 0.676 256 G HN 0.560 nan 8.290 nan 0.000 0.528 257 R N -0.793 119.709 120.500 0.004 0.000 2.836 257 R HA 0.547 4.887 4.340 -0.000 0.000 0.269 257 R C -2.758 173.543 176.300 0.000 0.000 1.010 257 R CA -2.101 54.000 56.100 0.003 0.000 0.930 257 R CB 0.201 30.504 30.300 0.005 0.000 1.218 257 R HN -0.000 nan 8.270 nan 0.000 0.473 258 P HA 0.050 nan 4.420 nan 0.000 0.268 258 P C -0.631 176.669 177.300 -0.001 0.000 1.208 258 P CA 0.050 63.149 63.100 -0.002 0.000 0.777 258 P CB 0.387 32.086 31.700 -0.002 0.000 0.875 259 A N 4.495 127.313 122.820 -0.003 0.000 2.511 259 A HA 0.320 4.640 4.320 -0.000 0.000 0.242 259 A C -1.999 175.586 177.584 0.002 0.000 1.069 259 A CA -0.922 51.114 52.037 -0.001 0.000 0.763 259 A CB -1.249 17.748 19.000 -0.004 0.000 1.001 259 A HN 0.405 nan 8.150 nan 0.000 0.498 260 P HA 0.173 nan 4.420 nan 0.000 0.264 260 P C -0.252 177.053 177.300 0.008 0.000 1.193 260 P CA -0.106 63.001 63.100 0.011 0.000 0.763 260 P CB 0.364 32.076 31.700 0.020 0.000 0.810 261 R N 3.437 123.940 120.500 0.004 0.000 2.296 261 R HA 0.190 4.530 4.340 -0.000 0.000 0.323 261 R C 0.203 176.503 176.300 0.000 0.000 1.067 261 R CA 0.553 56.651 56.100 -0.003 0.000 0.946 261 R CB -0.841 29.453 30.300 -0.009 0.000 0.991 261 R HN 0.504 nan 8.270 nan 0.000 0.448 262 L N 3.324 124.545 121.223 -0.003 0.000 2.717 262 L HA 0.303 4.643 4.340 -0.000 0.000 0.239 262 L C -0.321 176.532 176.870 -0.030 0.000 1.086 262 L CA -0.130 54.707 54.840 -0.006 0.000 0.897 262 L CB 0.793 42.862 42.059 0.016 0.000 1.214 262 L HN 0.257 nan 8.230 nan 0.000 0.508 263 V N 0.995 120.892 119.914 -0.028 0.000 2.325 263 V HA 0.224 4.344 4.120 -0.000 0.000 0.280 263 V C 0.344 176.417 176.094 -0.034 0.000 1.016 263 V CA -0.670 61.611 62.300 -0.033 0.000 0.818 263 V CB 1.178 32.984 31.823 -0.028 0.000 1.019 263 V HN 0.289 nan 8.190 nan 0.000 0.434 264 T N 2.060 116.594 114.554 -0.034 0.000 2.813 264 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 264 T C 1.597 176.272 174.700 -0.042 0.000 1.036 264 T CA 0.237 62.316 62.100 -0.036 0.000 1.044 264 T CB 1.472 70.322 68.868 -0.031 0.000 0.993 264 T HN 0.718 nan 8.240 nan 0.000 0.535 265 A N 1.416 124.203 122.820 -0.055 0.000 1.917 265 A HA 0.043 4.362 4.320 -0.000 0.000 0.219 265 A C 2.690 180.259 177.584 -0.026 0.000 1.182 265 A CA 2.227 54.221 52.037 -0.072 0.000 0.633 265 A CB -1.628 17.326 19.000 -0.078 0.000 0.819 265 A HN 1.295 nan 8.150 nan 0.000 0.448 266 A N -0.358 122.451 122.820 -0.018 0.000 1.902 266 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 266 A C 2.520 180.105 177.584 0.001 0.000 1.181 266 A CA 2.156 54.187 52.037 -0.009 0.000 0.623 266 A CB -1.036 17.955 19.000 -0.016 0.000 0.818 266 A HN 1.111 nan 8.150 nan 0.000 0.443 267 A N -0.039 122.779 122.820 -0.004 0.000 1.877 267 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 267 A C 2.540 180.142 177.584 0.029 0.000 1.186 267 A CA 2.312 54.352 52.037 0.006 0.000 0.620 267 A CB -1.125 17.869 19.000 -0.009 0.000 0.822 267 A HN 1.083 nan 8.150 nan 0.000 0.443 268 A N -1.153 121.683 122.820 0.025 0.000 1.902 268 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 268 A C 2.288 179.938 177.584 0.109 0.000 1.181 268 A CA 2.293 54.361 52.037 0.053 0.000 0.623 268 A CB -1.324 17.689 19.000 0.022 0.000 0.818 268 A HN 0.435 nan 8.150 nan 0.000 0.443 269 T N -0.253 114.372 114.554 0.117 0.000 2.833 269 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 269 T C 1.767 176.545 174.700 0.130 0.000 1.054 269 T CA 1.283 63.471 62.100 0.148 0.000 1.135 269 T CB -0.386 68.506 68.868 0.039 0.000 0.869 269 T HN 0.577 nan 8.240 nan 0.000 0.466 270 G N 0.620 109.466 108.800 0.077 0.000 2.650 270 G HA2 0.163 4.122 3.960 -0.000 0.000 0.214 270 G HA3 0.163 4.122 3.960 -0.000 0.000 0.214 270 G C 0.508 175.458 174.900 0.082 0.000 1.136 270 G CA -0.149 44.992 45.100 0.067 0.000 0.789 270 G HN 0.385 nan 8.290 nan 0.000 0.536 271 M N 0.912 120.570 119.600 0.095 0.000 2.240 271 M HA 0.186 4.666 4.480 -0.000 0.000 0.333 271 M C 0.321 176.666 176.300 0.075 0.000 1.110 271 M CA -0.188 55.162 55.300 0.083 0.000 1.173 271 M CB 0.654 33.307 32.600 0.087 0.000 1.458 271 M HN -0.023 nan 8.290 nan 0.000 0.458 272 Q N 1.694 121.521 119.800 0.046 0.000 2.392 272 Q HA 0.247 4.586 4.340 -0.000 0.000 0.262 272 Q C -2.188 173.816 176.000 0.007 0.000 1.003 272 Q CA -1.419 54.396 55.803 0.021 0.000 0.888 272 Q CB -0.148 28.594 28.738 0.008 0.000 1.260 272 Q HN 0.298 nan 8.270 nan 0.000 0.435 273 P HA -0.046 nan 4.420 nan 0.000 0.265 273 P C 0.558 177.843 177.300 -0.025 0.000 1.187 273 P CA 1.230 64.299 63.100 -0.052 0.000 0.766 273 P CB 0.335 31.986 31.700 -0.081 0.000 0.820 274 G N 1.331 110.118 108.800 -0.021 0.000 2.205 274 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 274 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 274 G C 0.463 175.365 174.900 0.003 0.000 0.980 274 G CA 0.192 45.283 45.100 -0.014 0.000 0.632 274 G HN 0.590 nan 8.290 nan 0.000 0.533 275 S N -0.799 114.911 115.700 0.017 0.000 2.584 275 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 275 S C 0.324 174.944 174.600 0.034 0.000 1.346 275 S CA 0.191 58.413 58.200 0.036 0.000 1.018 275 S CB 2.108 65.341 63.200 0.054 0.000 0.899 275 S HN 0.878 nan 8.310 nan 0.000 0.542 276 V N 1.940 121.877 119.914 0.038 0.000 2.709 276 V HA 0.429 4.548 4.120 -0.000 0.000 0.308 276 V C -0.636 175.474 176.094 0.028 0.000 1.062 276 V CA -0.740 61.576 62.300 0.027 0.000 0.901 276 V CB 2.019 33.851 31.823 0.015 0.000 1.003 276 V HN 0.635 nan 8.190 nan 0.000 0.425 277 V N 4.751 124.678 119.914 0.021 0.000 2.370 277 V HA 0.432 4.552 4.120 -0.000 0.000 0.283 277 V C -0.250 175.845 176.094 0.002 0.000 1.023 277 V CA -0.543 61.763 62.300 0.010 0.000 0.857 277 V CB 1.826 33.654 31.823 0.008 0.000 0.985 277 V HN 0.622 nan 8.190 nan 0.000 0.443 278 V N 4.047 123.959 119.914 -0.004 0.000 2.311 278 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 278 V C -0.251 175.837 176.094 -0.009 0.000 1.022 278 V CA -0.459 61.837 62.300 -0.007 0.000 0.830 278 V CB 1.433 33.251 31.823 -0.009 0.000 1.012 278 V HN 0.856 nan 8.190 nan 0.000 0.452 279 D N 4.497 124.891 120.400 -0.009 0.000 2.373 279 D HA 0.324 4.964 4.640 -0.000 0.000 0.227 279 D C 0.712 177.007 176.300 -0.009 0.000 1.091 279 D CA -0.280 53.714 54.000 -0.010 0.000 0.840 279 D CB 1.662 42.454 40.800 -0.012 0.000 1.060 279 D HN 0.415 nan 8.370 nan 0.000 0.502 280 L N 2.500 123.719 121.223 -0.007 0.000 2.591 280 L HA 0.178 4.517 4.340 -0.000 0.000 0.228 280 L C 1.583 178.447 176.870 -0.011 0.000 1.133 280 L CA 0.091 54.927 54.840 -0.008 0.000 0.880 280 L CB 0.058 42.115 42.059 -0.003 0.000 1.033 280 L HN 0.371 nan 8.230 nan 0.000 0.450 281 A N -0.144 122.669 122.820 -0.011 0.000 2.507 281 A HA 0.356 4.676 4.320 -0.000 0.000 0.270 281 A C 1.972 179.547 177.584 -0.014 0.000 1.318 281 A CA 0.416 52.446 52.037 -0.012 0.000 0.924 281 A CB -0.392 18.603 19.000 -0.008 0.000 1.061 281 A HN 0.341 nan 8.150 nan 0.000 0.516 282 G N 0.130 108.921 108.800 -0.015 0.000 2.442 282 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 282 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 282 G C 1.281 176.172 174.900 -0.016 0.000 1.141 282 G CA 1.233 46.325 45.100 -0.015 0.000 0.763 282 G HN 0.557 nan 8.290 nan 0.000 0.554 283 E N 0.504 120.693 120.200 -0.019 0.000 2.204 283 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 283 E C 2.217 178.807 176.600 -0.017 0.000 0.990 283 E CA 1.532 57.920 56.400 -0.020 0.000 0.821 283 E CB -0.170 29.514 29.700 -0.028 0.000 0.750 283 E HN 0.479 nan 8.360 nan 0.000 0.477 284 T N -4.220 110.324 114.554 -0.016 0.000 3.248 284 T HA 0.518 4.867 4.350 -0.000 0.000 0.271 284 T C 1.080 175.774 174.700 -0.010 0.000 1.005 284 T CA 0.078 62.171 62.100 -0.012 0.000 0.902 284 T CB 0.713 69.574 68.868 -0.011 0.000 1.102 284 T HN 0.201 nan 8.240 nan 0.000 0.548 285 G N 0.171 108.964 108.800 -0.012 0.000 2.253 285 G HA2 0.293 4.253 3.960 -0.000 0.000 0.209 285 G HA3 0.293 4.253 3.960 -0.000 0.000 0.209 285 G C 0.690 175.581 174.900 -0.014 0.000 0.997 285 G CA -0.075 45.018 45.100 -0.012 0.000 0.640 285 G HN 1.891 nan 8.290 nan 0.000 0.496 286 G N -0.581 108.211 108.800 -0.013 0.000 2.722 286 G HA2 0.002 3.961 3.960 -0.000 0.000 0.686 286 G HA3 0.002 3.961 3.960 -0.000 0.000 0.686 286 G C 0.196 175.088 174.900 -0.013 0.000 1.282 286 G CA 0.424 45.515 45.100 -0.015 0.000 0.817 286 G HN 1.003 nan 8.290 nan 0.000 0.605 287 N N -0.758 117.935 118.700 -0.011 0.000 2.457 287 N HA 0.116 4.855 4.740 -0.000 0.000 0.180 287 N C 1.000 176.500 175.510 -0.016 0.000 1.050 287 N CA 1.000 54.045 53.050 -0.009 0.000 0.906 287 N CB 0.403 38.888 38.487 -0.004 0.000 0.968 287 N HN 0.704 nan 8.380 nan 0.000 0.445 288 C N 0.688 119.974 119.300 -0.022 0.000 2.329 288 C HA 0.195 4.655 4.460 -0.000 0.000 0.329 288 C C 1.834 176.798 174.990 -0.042 0.000 1.275 288 C CA -0.800 58.198 59.018 -0.033 0.000 1.726 288 C CB 0.709 28.430 27.740 -0.033 0.000 2.291 288 C HN 0.468 nan 8.230 nan 0.000 0.514 289 E N 2.430 122.599 120.200 -0.051 0.000 2.160 289 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 289 E C 1.094 177.645 176.600 -0.082 0.000 0.991 289 E CA 1.533 57.897 56.400 -0.060 0.000 0.810 289 E CB 0.063 29.725 29.700 -0.062 0.000 0.742 289 E HN 0.876 nan 8.360 nan 0.000 0.466 290 L N 0.661 121.817 121.223 -0.112 0.000 2.592 290 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 290 L C 0.654 177.472 176.870 -0.086 0.000 1.127 290 L CA -0.232 54.518 54.840 -0.150 0.000 0.884 290 L CB 0.314 42.201 42.059 -0.288 0.000 1.065 290 L HN -0.088 nan 8.230 nan 0.000 0.457 291 T N 1.499 116.018 114.554 -0.057 0.000 2.902 291 T HA 0.025 4.375 4.350 -0.000 0.000 0.301 291 T C 0.273 174.957 174.700 -0.027 0.000 1.012 291 T CA 0.392 62.471 62.100 -0.034 0.000 1.151 291 T CB 0.225 69.077 68.868 -0.027 0.000 0.946 291 T HN 0.202 nan 8.240 nan 0.000 0.542 292 E N 4.690 124.879 120.200 -0.017 0.000 2.063 292 E HA 0.235 4.584 4.350 -0.000 0.000 0.265 292 E C -2.431 174.163 176.600 -0.009 0.000 0.919 292 E CA -2.156 54.237 56.400 -0.011 0.000 0.756 292 E CB 1.009 30.706 29.700 -0.005 0.000 1.120 292 E HN 0.334 nan 8.360 nan 0.000 0.414 293 P HA -0.071 nan 4.420 nan 0.000 0.261 293 P C 0.784 178.079 177.300 -0.008 0.000 1.183 293 P CA 0.920 64.014 63.100 -0.010 0.000 0.761 293 P CB 0.523 32.217 31.700 -0.011 0.000 0.785 294 G N 2.048 110.843 108.800 -0.008 0.000 2.162 294 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.260 294 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.260 294 G C 0.232 175.129 174.900 -0.005 0.000 0.976 294 G CA -0.222 44.874 45.100 -0.007 0.000 0.655 294 G HN 0.562 nan 8.290 nan 0.000 0.533 295 R N -0.655 119.843 120.500 -0.004 0.000 2.888 295 R HA 0.697 5.037 4.340 -0.000 0.000 0.266 295 R C -0.933 175.366 176.300 -0.001 0.000 1.020 295 R CA -0.455 55.643 56.100 -0.002 0.000 0.963 295 R CB 1.394 31.694 30.300 0.000 0.000 1.197 295 R HN 0.117 nan 8.270 nan 0.000 0.481 296 T N 2.399 116.953 114.554 0.001 0.000 2.786 296 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 296 T C -0.066 174.639 174.700 0.009 0.000 0.992 296 T CA -0.580 61.522 62.100 0.003 0.000 0.954 296 T CB 0.642 69.509 68.868 -0.001 0.000 0.934 296 T HN 0.499 nan 8.240 nan 0.000 0.440 297 I N 0.373 120.953 120.570 0.017 0.000 3.108 297 I HA 0.908 5.078 4.170 -0.000 0.000 0.312 297 I C -1.051 175.092 176.117 0.043 0.000 1.095 297 I CA -1.309 60.008 61.300 0.029 0.000 1.000 297 I CB 1.679 39.701 38.000 0.037 0.000 1.229 297 I HN 0.287 nan 8.210 nan 0.000 0.454 298 V N 1.988 121.934 119.914 0.055 0.000 2.540 298 V HA 0.478 4.597 4.120 -0.000 0.000 0.302 298 V C -1.264 174.901 176.094 0.118 0.000 1.035 298 V CA -0.356 61.983 62.300 0.065 0.000 0.873 298 V CB 1.348 33.186 31.823 0.025 0.000 0.992 298 V HN 0.907 nan 8.190 nan 0.000 0.428 299 H N 3.632 122.721 119.070 0.033 0.000 2.906 299 H HA 0.386 4.942 4.556 -0.000 0.000 0.324 299 H C 0.292 175.693 175.328 0.121 0.000 0.973 299 H CA -0.236 55.848 56.048 0.061 0.000 1.321 299 H CB 0.300 30.091 29.762 0.048 0.000 1.535 299 H HN 0.875 nan 8.280 nan 0.000 0.518 300 H N 3.965 122.866 119.070 -0.282 0.000 2.692 300 H HA -0.230 4.326 4.556 -0.000 0.000 0.316 300 H C 1.034 176.330 175.328 -0.053 0.000 1.176 300 H CA 1.360 57.306 56.048 -0.170 0.000 1.142 300 H CB -1.076 28.587 29.762 -0.165 0.000 1.475 300 H HN 1.269 nan 8.280 nan 0.000 0.423 301 G N -0.522 108.211 108.800 -0.112 0.000 2.184 301 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 301 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 301 G C 0.215 175.098 174.900 -0.029 0.000 0.975 301 G CA 0.377 45.414 45.100 -0.104 0.000 0.642 301 G HN 0.542 nan 8.290 nan 0.000 0.536 302 V N 1.357 121.293 119.914 0.037 0.000 2.398 302 V HA 0.583 4.703 4.120 -0.000 0.000 0.286 302 V C 0.604 176.738 176.094 0.067 0.000 1.026 302 V CA -0.211 62.127 62.300 0.065 0.000 0.868 302 V CB 1.735 33.624 31.823 0.111 0.000 0.982 302 V HN 0.248 nan 8.190 nan 0.000 0.443 303 T N 6.678 121.256 114.554 0.041 0.000 2.780 303 T HA 0.593 4.942 4.350 -0.000 0.000 0.294 303 T C -0.173 174.546 174.700 0.032 0.000 0.949 303 T CA 0.154 62.273 62.100 0.032 0.000 1.074 303 T CB 0.309 69.185 68.868 0.014 0.000 0.910 303 T HN 0.392 nan 8.240 nan 0.000 0.501 304 I N 2.775 123.363 120.570 0.031 0.000 2.382 304 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 304 I C 0.338 176.459 176.117 0.007 0.000 1.002 304 I CA -0.471 60.839 61.300 0.016 0.000 1.135 304 I CB 1.923 39.929 38.000 0.009 0.000 1.288 304 I HN 0.482 nan 8.210 nan 0.000 0.448 305 T N 3.483 118.037 114.554 0.001 0.000 2.863 305 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 305 T C -0.672 174.024 174.700 -0.006 0.000 1.009 305 T CA -0.443 61.656 62.100 -0.003 0.000 0.989 305 T CB 1.439 70.305 68.868 -0.004 0.000 1.004 305 T HN 0.465 nan 8.240 nan 0.000 0.455 306 S N 5.534 121.229 115.700 -0.007 0.000 2.158 306 S HA 0.471 4.941 4.470 -0.000 0.000 0.160 306 S C -2.754 171.840 174.600 -0.009 0.000 1.693 306 S CA -1.249 56.946 58.200 -0.009 0.000 1.251 306 S CB 0.474 63.667 63.200 -0.010 0.000 1.153 306 S HN 0.596 nan 8.310 nan 0.000 0.439 307 P HA 0.187 nan 4.420 nan 0.000 0.271 307 P C 0.327 177.620 177.300 -0.011 0.000 1.216 307 P CA -0.331 62.764 63.100 -0.009 0.000 0.771 307 P CB 0.967 32.662 31.700 -0.008 0.000 0.864 308 L N 1.444 122.660 121.223 -0.012 0.000 2.556 308 L HA 0.232 4.571 4.340 -0.000 0.000 0.226 308 L C 0.976 177.833 176.870 -0.021 0.000 1.089 308 L CA 0.620 55.450 54.840 -0.017 0.000 0.864 308 L CB -0.096 41.953 42.059 -0.016 0.000 1.067 308 L HN 0.374 nan 8.230 nan 0.000 0.477 309 N N -0.026 118.665 118.700 -0.015 0.000 2.716 309 N HA 0.197 4.937 4.740 -0.000 0.000 0.245 309 N C 0.472 175.981 175.510 -0.002 0.000 1.495 309 N CA -0.064 52.977 53.050 -0.015 0.000 0.759 309 N CB 0.517 38.996 38.487 -0.015 0.000 1.261 309 N HN 0.008 nan 8.380 nan 0.000 0.515 310 L N 0.724 121.949 121.223 0.003 0.000 2.131 310 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 310 L C -0.736 176.157 176.870 0.039 0.000 1.092 310 L CA 1.143 55.995 54.840 0.020 0.000 0.759 310 L CB -0.950 41.124 42.059 0.024 0.000 0.903 310 L HN 0.283 nan 8.230 nan 0.000 0.435 311 P HA -0.201 nan 4.420 nan 0.000 0.216 311 P C 1.446 178.774 177.300 0.047 0.000 1.150 311 P CA 1.753 64.886 63.100 0.055 0.000 0.843 311 P CB 0.011 31.738 31.700 0.044 0.000 0.787 312 A N -0.604 122.232 122.820 0.026 0.000 2.070 312 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 312 A C 2.079 179.676 177.584 0.021 0.000 1.159 312 A CA 2.075 54.125 52.037 0.021 0.000 0.656 312 A CB -1.828 17.178 19.000 0.010 0.000 0.800 312 A HN 0.345 nan 8.150 nan 0.000 0.453 313 T N -4.181 110.388 114.554 0.026 0.000 3.118 313 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 313 T C 0.640 175.361 174.700 0.036 0.000 1.139 313 T CA 0.946 63.060 62.100 0.024 0.000 1.085 313 T CB -0.215 68.665 68.868 0.020 0.000 0.934 313 T HN 0.322 nan 8.240 nan 0.000 0.518 314 M N 1.893 121.525 119.600 0.053 0.000 3.269 314 M HA 0.303 4.783 4.480 -0.000 0.000 0.340 314 M C -2.382 173.949 176.300 0.052 0.000 1.662 314 M CA -1.745 53.594 55.300 0.065 0.000 0.547 314 M CB 1.697 34.379 32.600 0.137 0.000 1.449 314 M HN -0.113 nan 8.290 nan 0.000 0.459 315 P HA -0.060 nan 4.420 nan 0.000 0.227 315 P C 0.796 178.123 177.300 0.046 0.000 1.161 315 P CA 0.980 64.099 63.100 0.030 0.000 0.788 315 P CB 0.223 31.924 31.700 0.003 0.000 0.822 316 E N 0.217 120.402 120.200 -0.026 0.000 2.028 316 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 316 E C 1.919 178.612 176.600 0.155 0.000 0.984 316 E CA 0.968 57.376 56.400 0.012 0.000 0.800 316 E CB -0.536 29.065 29.700 -0.165 0.000 0.758 316 E HN 0.333 nan 8.360 nan 0.000 0.448 317 H N -0.651 118.460 119.070 0.070 0.000 2.428 317 H HA 0.033 4.589 4.556 -0.000 0.000 0.296 317 H C 2.043 177.423 175.328 0.085 0.000 1.062 317 H CA 0.494 56.582 56.048 0.067 0.000 1.350 317 H CB 0.157 29.932 29.762 0.021 0.000 1.403 317 H HN 0.313 nan 8.280 nan 0.000 0.533 318 A N 0.459 123.403 122.820 0.208 0.000 1.883 318 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 318 A C 2.437 180.144 177.584 0.205 0.000 1.186 318 A CA 1.935 54.077 52.037 0.174 0.000 0.624 318 A CB -0.571 18.506 19.000 0.129 0.000 0.822 318 A HN 0.297 nan 8.150 nan 0.000 0.444 319 S N -0.870 114.955 115.700 0.207 0.000 2.383 319 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 319 S C 1.924 176.679 174.600 0.259 0.000 1.026 319 S CA 1.195 59.543 58.200 0.247 0.000 0.981 319 S CB -0.215 63.140 63.200 0.259 0.000 0.818 319 S HN 0.747 nan 8.310 nan 0.000 0.472 320 E N 1.267 121.609 120.200 0.238 0.000 2.047 320 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 320 E C 1.940 178.615 176.600 0.126 0.000 0.987 320 E CA 0.865 57.373 56.400 0.180 0.000 0.799 320 E CB -0.153 29.673 29.700 0.211 0.000 0.752 320 E HN 0.419 nan 8.360 nan 0.000 0.449 321 L N -0.036 121.265 121.223 0.130 0.000 2.017 321 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 321 L C 2.584 179.514 176.870 0.100 0.000 1.073 321 L CA 1.501 56.392 54.840 0.085 0.000 0.745 321 L CB -0.656 41.453 42.059 0.082 0.000 0.894 321 L HN 0.285 nan 8.230 nan 0.000 0.432 322 Y N 0.729 121.057 120.300 0.046 0.000 2.165 322 Y HA -0.333 4.217 4.550 -0.000 0.000 0.286 322 Y C 2.535 178.428 175.900 -0.013 0.000 1.155 322 Y CA 1.568 59.681 58.100 0.020 0.000 1.164 322 Y CB -0.149 38.341 38.460 0.050 0.000 0.978 322 Y HN 0.128 nan 8.280 nan 0.000 0.513 323 A N 0.329 123.186 122.820 0.062 0.000 1.908 323 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 323 A C 2.167 179.684 177.584 -0.112 0.000 1.181 323 A CA 2.060 54.076 52.037 -0.034 0.000 0.627 323 A CB -0.565 18.470 19.000 0.058 0.000 0.818 323 A HN 0.544 nan 8.150 nan 0.000 0.445 324 K N -0.320 120.036 120.400 -0.074 0.000 2.097 324 K HA -0.131 4.188 4.320 -0.000 0.000 0.205 324 K C 1.797 178.316 176.600 -0.136 0.000 1.050 324 K CA 1.568 57.804 56.287 -0.086 0.000 0.938 324 K CB -0.306 32.163 32.500 -0.050 0.000 0.718 324 K HN 0.639 nan 8.250 nan 0.000 0.442 325 N N 0.308 118.899 118.700 -0.182 0.000 2.058 325 N HA -0.160 4.579 4.740 -0.000 0.000 0.191 325 N C 1.774 177.105 175.510 -0.297 0.000 1.037 325 N CA 1.150 54.064 53.050 -0.227 0.000 0.848 325 N CB -0.103 38.225 38.487 -0.264 0.000 1.021 325 N HN -0.112 nan 8.380 nan 0.000 0.422 326 V N 1.114 120.763 119.914 -0.441 0.000 2.343 326 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 326 V C 2.583 178.530 176.094 -0.244 0.000 1.051 326 V CA 2.207 64.269 62.300 -0.396 0.000 1.036 326 V CB -1.019 30.514 31.823 -0.484 0.000 0.654 326 V HN 0.618 nan 8.190 nan 0.000 0.451 327 T N -1.646 112.789 114.554 -0.197 0.000 2.951 327 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 327 T C 1.877 176.493 174.700 -0.139 0.000 1.073 327 T CA 1.178 63.191 62.100 -0.145 0.000 1.134 327 T CB -0.290 68.513 68.868 -0.108 0.000 0.884 327 T HN 0.439 nan 8.240 nan 0.000 0.479 328 A N 1.551 124.286 122.820 -0.142 0.000 1.898 328 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 328 A C 2.278 179.773 177.584 -0.147 0.000 1.181 328 A CA 1.443 53.405 52.037 -0.126 0.000 0.620 328 A CB -0.832 18.102 19.000 -0.110 0.000 0.819 328 A HN 0.473 nan 8.150 nan 0.000 0.442 329 L N -0.702 120.414 121.223 -0.178 0.000 2.056 329 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 329 L C 2.205 178.925 176.870 -0.251 0.000 1.078 329 L CA 1.967 56.677 54.840 -0.217 0.000 0.749 329 L CB -0.621 41.295 42.059 -0.239 0.000 0.901 329 L HN 0.332 nan 8.230 nan 0.000 0.433 330 L N -0.207 120.883 121.223 -0.223 0.000 2.079 330 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 330 L C 1.948 178.712 176.870 -0.176 0.000 1.081 330 L CA 1.919 56.635 54.840 -0.207 0.000 0.752 330 L CB -1.080 40.885 42.059 -0.157 0.000 0.896 330 L HN 0.323 nan 8.230 nan 0.000 0.433 331 D N -0.529 119.782 120.400 -0.148 0.000 2.218 331 D HA -0.175 4.464 4.640 -0.000 0.000 0.204 331 D C 2.315 178.537 176.300 -0.131 0.000 0.976 331 D CA 1.291 55.218 54.000 -0.121 0.000 0.853 331 D CB -0.134 40.605 40.800 -0.101 0.000 0.939 331 D HN 0.403 nan 8.370 nan 0.000 0.481 332 L N 0.008 121.134 121.223 -0.161 0.000 2.093 332 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 332 L C 2.289 179.043 176.870 -0.192 0.000 1.085 332 L CA 0.723 55.461 54.840 -0.169 0.000 0.755 332 L CB -0.290 41.651 42.059 -0.196 0.000 0.904 332 L HN 0.069 nan 8.230 nan 0.000 0.435 333 L N -0.591 120.490 121.223 -0.236 0.000 2.341 333 L HA 0.020 4.359 4.340 -0.000 0.000 0.214 333 L C 0.778 177.558 176.870 -0.151 0.000 1.115 333 L CA 0.147 54.843 54.840 -0.240 0.000 0.820 333 L CB -0.156 41.713 42.059 -0.317 0.000 0.944 333 L HN 0.157 nan 8.230 nan 0.000 0.452 334 L N 0.314 121.461 121.223 -0.125 0.000 2.312 334 L HA 0.340 4.680 4.340 -0.000 0.000 0.281 334 L C 0.464 177.290 176.870 -0.073 0.000 1.070 334 L CA -0.272 54.516 54.840 -0.087 0.000 0.805 334 L CB 1.456 43.468 42.059 -0.078 0.000 1.174 334 L HN 0.108 nan 8.230 nan 0.000 0.434 335 T N -2.669 111.852 114.554 -0.055 0.000 2.773 335 T HA 0.346 4.695 4.350 -0.000 0.000 0.278 335 T C 0.778 175.458 174.700 -0.034 0.000 1.011 335 T CA 0.001 62.075 62.100 -0.044 0.000 1.014 335 T CB 1.179 70.025 68.868 -0.038 0.000 1.293 335 T HN 0.557 nan 8.240 nan 0.000 0.554 336 D N 0.005 120.388 120.400 -0.028 0.000 2.221 336 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 336 D C 1.384 177.673 176.300 -0.018 0.000 0.982 336 D CA 1.253 55.239 54.000 -0.023 0.000 0.857 336 D CB -0.818 39.970 40.800 -0.019 0.000 0.934 336 D HN 0.691 nan 8.370 nan 0.000 0.475 337 D N -0.507 119.883 120.400 -0.017 0.000 2.363 337 D HA 0.348 4.988 4.640 -0.000 0.000 0.226 337 D C 1.628 177.922 176.300 -0.010 0.000 1.020 337 D CA 1.073 55.067 54.000 -0.011 0.000 0.892 337 D CB 0.535 41.331 40.800 -0.007 0.000 0.900 337 D HN 0.708 nan 8.370 nan 0.000 0.531 338 G N -0.148 108.642 108.800 -0.017 0.000 2.501 338 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.213 338 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.213 338 G C -0.635 174.252 174.900 -0.022 0.000 1.158 338 G CA -0.310 44.781 45.100 -0.016 0.000 1.079 338 G HN 0.091 nan 8.290 nan 0.000 0.586 339 V N 1.574 121.481 119.914 -0.012 0.000 2.385 339 V HA 0.619 4.739 4.120 -0.000 0.000 0.269 339 V C 0.769 176.860 176.094 -0.005 0.000 1.043 339 V CA 0.675 62.966 62.300 -0.014 0.000 0.906 339 V CB 0.591 32.418 31.823 0.008 0.000 0.995 339 V HN 2.072 nan 8.190 nan 0.000 0.467 340 A N 6.779 129.580 122.820 -0.031 0.000 3.156 340 A HA 0.671 4.990 4.320 -0.000 0.000 0.311 340 A C -2.750 174.785 177.584 -0.083 0.000 1.129 340 A CA -1.150 50.871 52.037 -0.025 0.000 0.809 340 A CB 0.498 19.488 19.000 -0.017 0.000 1.257 340 A HN 0.638 nan 8.150 nan 0.000 0.491 341 P HA 0.185 nan 4.420 nan 0.000 0.267 341 P C -0.712 176.349 177.300 -0.398 0.000 1.205 341 P CA 0.394 63.296 63.100 -0.331 0.000 0.765 341 P CB 0.707 32.155 31.700 -0.420 0.000 0.828 342 D N 2.575 122.770 120.400 -0.342 0.000 2.428 342 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 342 D C 0.035 176.206 176.300 -0.215 0.000 1.123 342 D CA -0.454 53.431 54.000 -0.191 0.000 0.869 342 D CB -0.043 40.696 40.800 -0.102 0.000 1.032 342 D HN 0.131 nan 8.370 nan 0.000 0.506 343 F N 1.317 121.299 119.950 0.053 0.000 2.802 343 F HA -0.017 4.509 4.527 -0.000 0.000 0.300 343 F C 2.499 178.323 175.800 0.040 0.000 1.168 343 F CA 0.680 58.716 58.000 0.060 0.000 1.433 343 F CB -0.148 38.886 39.000 0.058 0.000 1.115 343 F HN 0.399 nan 8.300 nan 0.000 0.582 344 T N -3.980 110.656 114.554 0.137 0.000 3.081 344 T HA -0.053 4.297 4.350 -0.000 0.000 0.255 344 T C 0.672 175.403 174.700 0.052 0.000 1.113 344 T CA -0.038 62.115 62.100 0.087 0.000 1.082 344 T CB -0.234 68.670 68.868 0.059 0.000 0.939 344 T HN 0.028 nan 8.240 nan 0.000 0.506 345 D N 2.504 122.920 120.400 0.026 0.000 2.325 345 D HA 0.031 4.671 4.640 -0.000 0.000 0.251 345 D C 1.387 177.705 176.300 0.031 0.000 1.196 345 D CA -0.241 53.760 54.000 0.002 0.000 0.866 345 D CB 1.285 42.056 40.800 -0.048 0.000 1.101 345 D HN 0.619 nan 8.370 nan 0.000 0.476 346 E N 3.940 124.160 120.200 0.033 0.000 2.160 346 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 346 E C 1.603 178.236 176.600 0.054 0.000 0.991 346 E CA 0.903 57.332 56.400 0.049 0.000 0.810 346 E CB -0.092 29.629 29.700 0.034 0.000 0.742 346 E HN 0.575 nan 8.360 nan 0.000 0.466 347 I N 1.171 121.757 120.570 0.027 0.000 2.286 347 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 347 I C 2.477 178.629 176.117 0.059 0.000 1.104 347 I CA 0.703 62.017 61.300 0.024 0.000 1.397 347 I CB -0.109 37.877 38.000 -0.023 0.000 1.072 347 I HN 0.023 nan 8.210 nan 0.000 0.417 348 V N 1.100 121.033 119.914 0.031 0.000 2.295 348 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 348 V C 2.724 179.006 176.094 0.314 0.000 1.049 348 V CA 2.039 64.389 62.300 0.083 0.000 1.024 348 V CB -1.056 30.678 31.823 -0.147 0.000 0.648 348 V HN 0.478 nan 8.190 nan 0.000 0.447 349 A N -0.018 122.966 122.820 0.272 0.000 1.902 349 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 349 A C 2.392 180.107 177.584 0.218 0.000 1.181 349 A CA 2.082 54.319 52.037 0.334 0.000 0.623 349 A CB -0.765 18.380 19.000 0.242 0.000 0.818 349 A HN 0.568 nan 8.150 nan 0.000 0.443 350 A N 0.090 123.007 122.820 0.161 0.000 1.930 350 A HA -0.027 4.292 4.320 -0.000 0.000 0.217 350 A C 2.422 180.087 177.584 0.136 0.000 1.175 350 A CA 2.119 54.227 52.037 0.119 0.000 0.627 350 A CB -0.728 18.325 19.000 0.088 0.000 0.815 350 A HN 0.964 nan 8.150 nan 0.000 0.443 351 S N -1.991 113.826 115.700 0.194 0.000 2.501 351 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 351 S C 0.829 175.563 174.600 0.223 0.000 0.997 351 S CA 0.330 58.665 58.200 0.225 0.000 0.919 351 S CB -1.195 62.160 63.200 0.258 0.000 0.778 351 S HN 0.550 nan 8.310 nan 0.000 0.523 352 C N 3.531 122.943 119.300 0.186 0.000 2.566 352 C HA 0.529 4.989 4.460 -0.000 0.000 0.393 352 C C 1.699 176.633 174.990 -0.094 0.000 1.309 352 C CA -1.002 57.920 59.018 -0.161 0.000 1.801 352 C CB -1.298 26.401 27.740 -0.068 0.000 2.493 352 C HN 0.698 nan 8.230 nan 0.000 0.575 353 I N 3.480 123.970 120.570 -0.133 0.000 3.883 353 I HA 0.169 4.339 4.170 -0.000 0.000 0.326 353 I C 1.362 177.428 176.117 -0.085 0.000 1.283 353 I CA 0.695 61.956 61.300 -0.065 0.000 1.161 353 I CB -0.253 37.733 38.000 -0.023 0.000 1.012 353 I HN 0.694 nan 8.210 nan 0.000 0.421 354 T N -2.017 112.455 114.554 -0.137 0.000 3.023 354 T HA 0.228 4.578 4.350 -0.000 0.000 0.253 354 T C 0.943 175.561 174.700 -0.136 0.000 1.038 354 T CA -0.258 61.770 62.100 -0.119 0.000 0.962 354 T CB -0.033 68.761 68.868 -0.123 0.000 1.018 354 T HN 0.289 nan 8.240 nan 0.000 0.521 355 R N 1.570 121.968 120.500 -0.170 0.000 2.340 355 R HA 0.566 4.906 4.340 -0.000 0.000 0.300 355 R C -0.051 176.156 176.300 -0.154 0.000 1.069 355 R CA 0.574 56.537 56.100 -0.229 0.000 0.984 355 R CB 0.254 30.338 30.300 -0.359 0.000 1.003 355 R HN 0.478 nan 8.270 nan 0.000 0.459 356 T N 0.000 114.468 114.554 -0.143 0.000 3.816 356 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 356 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 356 T CB 0.000 68.825 68.868 -0.073 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658