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 3f8u_1_A DATA FIRST_RESID 25 DATA SEQUENCE SDVLELTDDN FESRISDTGS AGLMLVEFFA PWCGHAKRLA PEYEAAATRL DATA SEQUENCE KGIVPLAKVD cTANTNTcNK YGVSGYPTLK IFRDGEEAGA YDGPRTADGI DATA SEQUENCE VSHLKKQAGP ASVPLRTEEE FKKFISDKDA SIVGFFDDSF SEAHSEFLKA DATA SEQUENCE ASNLRDNYRF AHTNVESLVN EYDDNGEGII LFRPSHLTNK FEDKTVAYTE DATA SEQUENCE QKMTSGKIKK FIQENIFGIC PHMTEDNKDL IQGKDLLIAY YDVDYEKNAK DATA SEQUENCE GSNYWRNRVM MVAKKFLDAG HKLNFAVASR KTFSHELSDF GLESTAGEIP DATA SEQUENCE VVAIRTAKGE KFVMQEEFSR DGKALERFLQ DYFDGNLKRY LKSEPIPESN DATA SEQUENCE DGPVKVVVAE NFDEIVNNEN KDVLIEFYAP WCGHCKNLEP KYKELGEKLS DATA SEQUENCE KDPNIVIAKM DATANDVPSP YEVRGFPTIY FSPANKKLNP KKYEGGRELS DATA SEQUENCE DFISYLQREA TNPPVIQEE 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.576 174.600 -0.041 0.000 1.055 25 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 25 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 26 D N 0.546 120.911 120.400 -0.058 0.000 2.328 26 D HA 0.276 4.916 4.640 0.000 0.000 0.221 26 D C -0.024 176.225 176.300 -0.085 0.000 1.072 26 D CA 0.350 54.308 54.000 -0.071 0.000 0.850 26 D CB 0.259 41.009 40.800 -0.084 0.000 0.922 26 D HN 0.358 nan 8.370 nan 0.000 0.516 27 V N 2.280 122.153 119.914 -0.069 0.000 2.406 27 V HA 0.169 4.289 4.120 0.000 0.000 0.272 27 V C 0.578 176.656 176.094 -0.026 0.000 1.043 27 V CA -0.677 61.590 62.300 -0.055 0.000 0.915 27 V CB 1.318 33.138 31.823 -0.004 0.000 0.988 27 V HN -0.005 nan 8.190 nan 0.000 0.466 28 L N 4.928 126.131 121.223 -0.032 0.000 2.416 28 L HA 0.385 4.725 4.340 0.000 0.000 0.272 28 L C 0.503 177.371 176.870 -0.003 0.000 1.161 28 L CA -0.024 54.799 54.840 -0.028 0.000 0.845 28 L CB 0.333 42.359 42.059 -0.054 0.000 1.119 28 L HN 0.611 nan 8.230 nan 0.000 0.464 29 E N 4.533 124.738 120.200 0.008 0.000 2.063 29 E HA 0.394 4.744 4.350 0.000 0.000 0.265 29 E C -0.818 175.807 176.600 0.041 0.000 0.919 29 E CA -0.365 56.056 56.400 0.036 0.000 0.756 29 E CB 1.331 31.058 29.700 0.045 0.000 1.120 29 E HN 0.443 nan 8.360 nan 0.000 0.414 30 L N 2.275 123.535 121.223 0.061 0.000 2.399 30 L HA 0.489 4.829 4.340 0.000 0.000 0.266 30 L C 0.737 177.696 176.870 0.148 0.000 1.114 30 L CA -0.398 54.510 54.840 0.113 0.000 0.804 30 L CB 1.141 43.314 42.059 0.190 0.000 1.146 30 L HN 0.537 nan 8.230 nan 0.000 0.451 31 T N -4.004 110.650 114.554 0.165 0.000 2.841 31 T HA 0.230 4.580 4.350 0.000 0.000 0.296 31 T C 0.264 175.051 174.700 0.145 0.000 1.166 31 T CA -0.747 61.426 62.100 0.123 0.000 1.007 31 T CB 1.690 70.604 68.868 0.076 0.000 1.253 31 T HN 0.444 nan 8.240 nan 0.000 0.511 32 D N 0.342 120.796 120.400 0.089 0.000 2.228 32 D HA -0.084 4.556 4.640 0.000 0.000 0.203 32 D C 1.373 177.732 176.300 0.098 0.000 0.988 32 D CA 1.541 55.588 54.000 0.079 0.000 0.864 32 D CB -0.209 40.615 40.800 0.041 0.000 0.928 32 D HN 0.761 nan 8.370 nan 0.000 0.469 33 D N 0.302 120.752 120.400 0.084 0.000 2.075 33 D HA -0.137 4.503 4.640 0.000 0.000 0.196 33 D C 1.260 177.611 176.300 0.084 0.000 0.985 33 D CA 1.377 55.419 54.000 0.071 0.000 0.834 33 D CB -0.050 40.781 40.800 0.051 0.000 0.987 33 D HN 0.170 nan 8.370 nan 0.000 0.452 34 N N -0.713 118.043 118.700 0.093 0.000 2.230 34 N HA 0.005 4.745 4.740 0.000 0.000 0.202 34 N C 1.108 176.671 175.510 0.087 0.000 1.119 34 N CA -0.226 52.867 53.050 0.072 0.000 0.851 34 N CB -0.765 37.742 38.487 0.033 0.000 0.990 34 N HN 0.204 nan 8.380 nan 0.000 0.497 35 F N 2.111 122.064 119.950 0.006 0.000 2.010 35 F HA -0.115 4.412 4.527 0.000 0.000 0.296 35 F C 2.091 177.883 175.800 -0.014 0.000 1.146 35 F CA 1.766 59.760 58.000 -0.010 0.000 1.181 35 F CB -0.044 38.985 39.000 0.049 0.000 0.965 35 F HN -0.047 nan 8.300 nan 0.000 0.480 36 E N -0.177 120.186 120.200 0.271 0.000 2.147 36 E HA -0.273 4.077 4.350 0.000 0.000 0.199 36 E C 2.328 178.929 176.600 0.002 0.000 1.005 36 E CA 1.520 58.013 56.400 0.154 0.000 0.810 36 E CB -0.912 28.898 29.700 0.183 0.000 0.736 36 E HN 0.442 nan 8.360 nan 0.000 0.460 37 S N 0.497 116.193 115.700 -0.007 0.000 2.336 37 S HA -0.124 4.346 4.470 0.000 0.000 0.216 37 S C 2.031 176.578 174.600 -0.089 0.000 1.032 37 S CA 1.099 59.280 58.200 -0.032 0.000 0.973 37 S CB 0.026 63.222 63.200 -0.007 0.000 0.888 37 S HN 0.059 nan 8.310 nan 0.000 0.455 38 R N 0.401 120.825 120.500 -0.126 0.000 2.235 38 R HA 0.228 4.568 4.340 0.000 0.000 0.213 38 R C 1.727 177.870 176.300 -0.261 0.000 1.059 38 R CA 0.770 56.773 56.100 -0.162 0.000 0.997 38 R CB -0.741 29.474 30.300 -0.142 0.000 0.884 38 R HN 0.527 nan 8.270 nan 0.000 0.462 39 I N 0.337 120.667 120.570 -0.400 0.000 3.291 39 I HA -0.088 4.082 4.170 0.000 0.000 0.279 39 I C 1.328 177.278 176.117 -0.279 0.000 1.294 39 I CA 0.829 61.810 61.300 -0.531 0.000 1.428 39 I CB 0.068 37.511 38.000 -0.930 0.000 1.070 39 I HN 0.285 nan 8.210 nan 0.000 0.478 40 S N -0.769 114.831 115.700 -0.167 0.000 2.502 40 S HA 0.026 4.497 4.470 0.000 0.000 0.228 40 S C 0.897 175.458 174.600 -0.065 0.000 1.061 40 S CA 0.001 58.152 58.200 -0.082 0.000 0.935 40 S CB -0.602 62.571 63.200 -0.045 0.000 0.809 40 S HN 0.561 nan 8.310 nan 0.000 0.510 41 D N 3.165 123.520 120.400 -0.075 0.000 2.482 41 D HA 0.102 4.742 4.640 0.000 0.000 0.244 41 D C -0.538 175.726 176.300 -0.060 0.000 1.242 41 D CA 0.192 54.158 54.000 -0.057 0.000 1.097 41 D CB -0.157 40.611 40.800 -0.055 0.000 1.109 41 D HN 0.120 nan 8.370 nan 0.000 0.510 42 T N 0.727 115.254 114.554 -0.045 0.000 2.927 42 T HA 0.513 4.863 4.350 0.000 0.000 0.281 42 T C 1.337 176.020 174.700 -0.029 0.000 0.998 42 T CA -0.310 61.767 62.100 -0.038 0.000 1.019 42 T CB 1.768 70.623 68.868 -0.022 0.000 1.061 42 T HN 0.411 nan 8.240 nan 0.000 0.518 43 G N 0.498 109.281 108.800 -0.027 0.000 2.355 43 G HA2 -0.032 3.928 3.960 0.000 0.000 0.175 43 G HA3 -0.032 3.928 3.960 0.000 0.000 0.175 43 G C 1.564 176.456 174.900 -0.014 0.000 1.624 43 G CA 0.538 45.624 45.100 -0.023 0.000 1.021 43 G HN 0.635 nan 8.290 nan 0.000 0.465 44 S N -0.618 115.075 115.700 -0.011 0.000 2.377 44 S HA 0.117 4.587 4.470 0.000 0.000 0.223 44 S C 2.325 176.924 174.600 -0.002 0.000 1.030 44 S CA 1.397 59.593 58.200 -0.006 0.000 0.970 44 S CB -0.514 62.683 63.200 -0.004 0.000 0.830 44 S HN 0.822 nan 8.310 nan 0.000 0.473 45 A N -0.167 122.653 122.820 0.000 0.000 2.238 45 A HA 0.497 4.817 4.320 0.000 0.000 0.208 45 A C 1.533 179.124 177.584 0.011 0.000 1.177 45 A CA 0.755 52.795 52.037 0.006 0.000 0.804 45 A CB -1.139 17.866 19.000 0.008 0.000 0.823 45 A HN 1.292 nan 8.150 nan 0.000 0.482 46 G N -0.898 107.907 108.800 0.008 0.000 2.179 46 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 46 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 46 G C -0.020 174.898 174.900 0.030 0.000 1.010 46 G CA 0.611 45.719 45.100 0.014 0.000 0.736 46 G HN 0.477 nan 8.290 nan 0.000 0.513 47 L N -0.525 120.714 121.223 0.026 0.000 2.317 47 L HA 0.850 5.190 4.340 0.000 0.000 0.281 47 L C 0.357 177.249 176.870 0.037 0.000 1.024 47 L CA -0.728 54.140 54.840 0.047 0.000 0.810 47 L CB 1.985 44.070 42.059 0.043 0.000 1.240 47 L HN 0.294 nan 8.230 nan 0.000 0.427 48 M N 4.021 123.666 119.600 0.076 0.000 2.371 48 M HA 0.415 4.895 4.480 0.000 0.000 0.287 48 M C -2.006 174.370 176.300 0.128 0.000 1.149 48 M CA -0.519 54.810 55.300 0.047 0.000 0.929 48 M CB 2.592 35.174 32.600 -0.030 0.000 1.683 48 M HN 0.484 nan 8.290 nan 0.000 0.470 49 L N 5.108 126.379 121.223 0.081 0.000 2.289 49 L HA 0.701 5.041 4.340 0.000 0.000 0.285 49 L C -1.411 175.551 176.870 0.154 0.000 1.049 49 L CA -0.660 54.260 54.840 0.133 0.000 0.804 49 L CB 1.627 43.720 42.059 0.057 0.000 1.195 49 L HN 0.541 nan 8.230 nan 0.000 0.428 50 V N 4.422 124.457 119.914 0.201 0.000 2.487 50 V HA 0.328 4.448 4.120 0.000 0.000 0.298 50 V C -0.230 175.816 176.094 -0.081 0.000 1.028 50 V CA -0.740 61.577 62.300 0.027 0.000 0.860 50 V CB 1.840 33.653 31.823 -0.017 0.000 0.991 50 V HN 0.699 nan 8.190 nan 0.000 0.427 51 E N 4.030 124.091 120.200 -0.231 0.000 2.109 51 E HA 0.454 4.804 4.350 0.000 0.000 0.278 51 E C -1.632 174.847 176.600 -0.202 0.000 0.954 51 E CA -0.519 55.715 56.400 -0.277 0.000 0.779 51 E CB 0.848 30.119 29.700 -0.714 0.000 1.093 51 E HN 0.525 nan 8.360 nan 0.000 0.401 52 F N 6.104 126.152 119.950 0.164 0.000 2.410 52 F HA 0.407 4.934 4.527 0.000 0.000 0.349 52 F C 0.098 176.067 175.800 0.281 0.000 1.117 52 F CA -0.492 57.645 58.000 0.228 0.000 1.104 52 F CB 0.552 39.685 39.000 0.222 0.000 1.122 52 F HN 0.395 nan 8.300 nan 0.000 0.483 53 F N 0.714 120.609 119.950 -0.091 0.000 2.923 53 F HA 0.943 5.470 4.527 0.000 0.000 0.323 53 F C -1.670 173.522 175.800 -1.014 0.000 1.189 53 F CA -1.590 56.090 58.000 -0.534 0.000 0.930 53 F CB 1.290 40.087 39.000 -0.338 0.000 1.414 53 F HN 0.466 nan 8.300 nan 0.000 0.496 54 A N 1.028 122.941 122.820 -1.512 0.000 2.422 54 A HA 0.677 4.997 4.320 0.000 0.000 0.302 54 A C -2.502 174.673 177.584 -0.682 0.000 1.041 54 A CA -1.741 49.533 52.037 -1.271 0.000 0.708 54 A CB 1.362 19.610 19.000 -1.254 0.000 1.257 54 A HN 0.555 nan 8.150 nan 0.000 0.414 55 P HA -0.121 nan 4.420 nan 0.000 0.225 55 P C 1.165 178.484 177.300 0.031 0.000 1.148 55 P CA 1.060 64.165 63.100 0.008 0.000 0.779 55 P CB -0.056 31.682 31.700 0.063 0.000 0.780 56 W N -0.657 120.636 121.300 -0.012 0.000 2.770 56 W HA 0.126 4.786 4.660 0.000 0.000 0.256 56 W C 0.294 176.842 176.519 0.047 0.000 1.291 56 W CA -0.504 56.851 57.345 0.017 0.000 1.396 56 W CB -1.435 28.032 29.460 0.011 0.000 1.114 56 W HN -0.155 nan 8.180 nan 0.000 0.637 57 C N 4.093 123.029 119.300 -0.606 0.000 2.648 57 C HA 0.385 4.845 4.460 0.000 0.000 0.415 57 C C 2.340 177.250 174.990 -0.134 0.000 1.366 57 C CA 1.014 59.718 59.018 -0.524 0.000 1.756 57 C CB 0.123 27.536 27.740 -0.546 0.000 2.549 57 C HN 0.528 nan 8.230 nan 0.000 0.597 58 G N 3.010 111.766 108.800 -0.073 0.000 2.421 58 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 58 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 58 G C 1.206 176.030 174.900 -0.126 0.000 1.171 58 G CA 1.169 46.208 45.100 -0.102 0.000 0.775 58 G HN 0.963 nan 8.290 nan 0.000 0.543 59 H N 0.620 119.678 119.070 -0.020 0.000 2.387 59 H HA 0.121 4.677 4.556 0.000 0.000 0.299 59 H C 2.882 178.186 175.328 -0.039 0.000 1.090 59 H CA 1.138 57.173 56.048 -0.021 0.000 1.332 59 H CB 0.017 29.772 29.762 -0.012 0.000 1.386 59 H HN 0.424 nan 8.280 nan 0.000 0.516 60 A N 1.310 124.169 122.820 0.064 0.000 1.902 60 A HA -0.210 4.110 4.320 0.000 0.000 0.217 60 A C 2.065 179.613 177.584 -0.060 0.000 1.181 60 A CA 1.711 53.740 52.037 -0.013 0.000 0.623 60 A CB -0.281 18.741 19.000 0.036 0.000 0.818 60 A HN 0.346 nan 8.150 nan 0.000 0.443 61 K N -0.922 119.460 120.400 -0.030 0.000 2.097 61 K HA -0.136 4.184 4.320 0.000 0.000 0.206 61 K C 2.337 178.919 176.600 -0.030 0.000 1.049 61 K CA 1.460 57.729 56.287 -0.029 0.000 0.933 61 K CB -0.144 32.351 32.500 -0.008 0.000 0.717 61 K HN 0.453 nan 8.250 nan 0.000 0.442 62 R N 1.085 121.574 120.500 -0.017 0.000 2.092 62 R HA -0.013 4.327 4.340 0.000 0.000 0.231 62 R C 2.212 178.509 176.300 -0.005 0.000 1.119 62 R CA 0.792 56.889 56.100 -0.005 0.000 0.970 62 R CB -0.078 30.231 30.300 0.014 0.000 0.864 62 R HN 0.173 nan 8.270 nan 0.000 0.440 63 L N 0.177 121.391 121.223 -0.016 0.000 2.156 63 L HA -0.030 4.310 4.340 0.000 0.000 0.208 63 L C 2.260 179.109 176.870 -0.035 0.000 1.095 63 L CA 1.101 55.926 54.840 -0.024 0.000 0.770 63 L CB -0.454 41.567 42.059 -0.062 0.000 0.914 63 L HN 0.330 nan 8.230 nan 0.000 0.439 64 A N 1.266 124.035 122.820 -0.084 0.000 1.894 64 A HA -0.257 4.063 4.320 0.000 0.000 0.220 64 A C -0.175 177.400 177.584 -0.016 0.000 1.237 64 A CA 2.503 54.490 52.037 -0.084 0.000 0.660 64 A CB -2.141 16.800 19.000 -0.098 0.000 0.835 64 A HN 0.369 nan 8.150 nan 0.000 0.461 65 P HA -0.157 nan 4.420 nan 0.000 0.214 65 P C 1.317 178.619 177.300 0.002 0.000 1.163 65 P CA 1.449 64.544 63.100 -0.007 0.000 0.883 65 P CB -0.111 31.584 31.700 -0.009 0.000 0.788 66 E N -1.253 118.956 120.200 0.015 0.000 2.058 66 E HA -0.227 4.123 4.350 0.000 0.000 0.194 66 E C 2.120 178.738 176.600 0.030 0.000 0.997 66 E CA 1.379 57.791 56.400 0.020 0.000 0.801 66 E CB -1.284 28.437 29.700 0.034 0.000 0.746 66 E HN 0.345 nan 8.360 nan 0.000 0.450 67 Y N 2.127 122.369 120.300 -0.096 0.000 2.207 67 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 67 Y C 2.200 178.034 175.900 -0.109 0.000 1.156 67 Y CA 1.510 59.538 58.100 -0.120 0.000 1.182 67 Y CB 0.131 38.496 38.460 -0.157 0.000 0.979 67 Y HN -0.006 nan 8.280 nan 0.000 0.521 68 E N -0.325 119.866 120.200 -0.015 0.000 2.072 68 E HA -0.172 4.178 4.350 0.000 0.000 0.191 68 E C 2.418 178.955 176.600 -0.106 0.000 0.985 68 E CA 1.066 57.423 56.400 -0.072 0.000 0.801 68 E CB -0.662 29.017 29.700 -0.035 0.000 0.750 68 E HN 0.515 nan 8.360 nan 0.000 0.452 69 A N 1.645 124.417 122.820 -0.080 0.000 1.873 69 A HA -0.062 4.258 4.320 0.000 0.000 0.215 69 A C 2.452 179.969 177.584 -0.112 0.000 1.186 69 A CA 2.066 54.057 52.037 -0.077 0.000 0.616 69 A CB -0.659 18.311 19.000 -0.050 0.000 0.823 69 A HN 0.263 nan 8.150 nan 0.000 0.442 70 A N 0.034 122.764 122.820 -0.151 0.000 1.883 70 A HA 0.087 4.407 4.320 0.000 0.000 0.217 70 A C 2.550 179.994 177.584 -0.234 0.000 1.186 70 A CA 2.455 54.377 52.037 -0.192 0.000 0.624 70 A CB -1.219 17.633 19.000 -0.246 0.000 0.822 70 A HN 1.152 nan 8.150 nan 0.000 0.444 71 A N -1.270 121.354 122.820 -0.326 0.000 1.873 71 A HA -0.217 4.103 4.320 0.000 0.000 0.218 71 A C 2.469 179.949 177.584 -0.174 0.000 1.193 71 A CA 2.835 54.696 52.037 -0.295 0.000 0.629 71 A CB -1.437 17.372 19.000 -0.319 0.000 0.826 71 A HN 0.602 nan 8.150 nan 0.000 0.447 72 T N -1.749 112.723 114.554 -0.137 0.000 2.904 72 T HA -0.119 4.232 4.350 0.000 0.000 0.267 72 T C 1.922 176.574 174.700 -0.081 0.000 1.059 72 T CA 1.416 63.460 62.100 -0.094 0.000 1.137 72 T CB -0.298 68.525 68.868 -0.074 0.000 0.879 72 T HN 0.468 nan 8.240 nan 0.000 0.467 73 R N -0.062 120.386 120.500 -0.086 0.000 2.323 73 R HA 0.228 4.568 4.340 0.000 0.000 0.198 73 R C 1.279 177.538 176.300 -0.068 0.000 0.988 73 R CA 0.369 56.429 56.100 -0.067 0.000 1.041 73 R CB -0.041 30.222 30.300 -0.061 0.000 0.926 73 R HN 0.430 nan 8.270 nan 0.000 0.476 74 L N -0.237 120.935 121.223 -0.086 0.000 2.966 74 L HA 0.200 4.541 4.340 0.000 0.000 0.262 74 L C 0.201 177.028 176.870 -0.071 0.000 1.165 74 L CA -0.225 54.569 54.840 -0.078 0.000 0.978 74 L CB 0.413 42.411 42.059 -0.102 0.000 1.337 74 L HN -0.071 nan 8.230 nan 0.000 0.563 75 K N 0.814 121.171 120.400 -0.072 0.000 2.511 75 K HA 0.064 4.384 4.320 0.000 0.000 0.277 75 K C 1.244 177.816 176.600 -0.046 0.000 1.025 75 K CA 1.269 57.519 56.287 -0.062 0.000 1.112 75 K CB 0.238 32.705 32.500 -0.056 0.000 0.859 75 K HN 0.288 nan 8.250 nan 0.000 0.485 76 G N 3.708 112.482 108.800 -0.043 0.000 2.454 76 G HA2 -0.295 3.665 3.960 0.000 0.000 0.225 76 G HA3 -0.295 3.665 3.960 0.000 0.000 0.225 76 G C 0.817 175.699 174.900 -0.030 0.000 1.138 76 G CA 0.199 45.280 45.100 -0.033 0.000 0.667 76 G HN 0.502 nan 8.290 nan 0.000 0.512 77 I N 0.831 121.382 120.570 -0.032 0.000 2.130 77 I HA 0.182 4.352 4.170 0.000 0.000 0.232 77 I C 1.366 177.467 176.117 -0.027 0.000 1.064 77 I CA 1.442 62.727 61.300 -0.025 0.000 1.338 77 I CB -1.224 36.761 38.000 -0.024 0.000 1.084 77 I HN 0.166 nan 8.210 nan 0.000 0.404 78 V N 3.314 123.204 119.914 -0.039 0.000 2.569 78 V HA 0.322 4.442 4.120 0.000 0.000 0.301 78 V C -2.466 173.588 176.094 -0.067 0.000 1.044 78 V CA -1.308 60.968 62.300 -0.040 0.000 0.874 78 V CB 2.065 33.871 31.823 -0.028 0.000 1.002 78 V HN 0.178 nan 8.190 nan 0.000 0.424 79 P HA 0.401 nan 4.420 nan 0.000 0.279 79 P C -1.198 176.042 177.300 -0.100 0.000 1.239 79 P CA -0.247 62.800 63.100 -0.088 0.000 0.789 79 P CB 1.453 33.106 31.700 -0.078 0.000 0.933 80 L N 1.948 123.085 121.223 -0.143 0.000 2.341 80 L HA 0.759 5.099 4.340 0.000 0.000 0.278 80 L C 0.301 177.137 176.870 -0.057 0.000 1.005 80 L CA -0.817 53.929 54.840 -0.157 0.000 0.818 80 L CB 1.920 43.686 42.059 -0.488 0.000 1.259 80 L HN 0.436 nan 8.230 nan 0.000 0.418 81 A N 3.575 126.426 122.820 0.052 0.000 2.430 81 A HA 0.861 5.181 4.320 0.000 0.000 0.300 81 A C -1.211 176.422 177.584 0.081 0.000 1.124 81 A CA -0.668 51.392 52.037 0.038 0.000 0.766 81 A CB 2.145 21.104 19.000 -0.069 0.000 1.328 81 A HN 0.748 nan 8.150 nan 0.000 0.424 82 K N 0.051 120.466 120.400 0.026 0.000 2.468 82 K HA 0.732 5.052 4.320 0.000 0.000 0.252 82 K C -1.862 174.778 176.600 0.066 0.000 0.932 82 K CA -0.669 55.596 56.287 -0.038 0.000 0.794 82 K CB 2.225 34.631 32.500 -0.156 0.000 1.241 82 K HN 0.315 nan 8.250 nan 0.000 0.428 83 V N 2.176 122.127 119.914 0.061 0.000 2.444 83 V HA 0.150 4.270 4.120 0.000 0.000 0.294 83 V C -0.875 175.257 176.094 0.064 0.000 1.022 83 V CA -0.696 61.646 62.300 0.070 0.000 0.850 83 V CB 1.513 33.307 31.823 -0.047 0.000 0.992 83 V HN 0.898 nan 8.190 nan 0.000 0.426 84 D N 3.323 123.677 120.400 -0.077 0.000 2.374 84 D HA 0.124 4.764 4.640 0.000 0.000 0.240 84 D C 1.042 177.163 176.300 -0.299 0.000 1.229 84 D CA -0.092 53.602 54.000 -0.508 0.000 0.895 84 D CB 1.116 41.705 40.800 -0.353 0.000 1.046 84 D HN 0.580 nan 8.370 nan 0.000 0.498 85 c N 2.175 120.582 118.600 -0.322 0.000 2.419 85 c HA -0.155 4.415 4.570 0.000 0.000 0.281 85 c C 2.677 176.737 174.090 -0.050 0.000 1.336 85 c CA 1.516 57.801 56.329 -0.073 0.000 1.770 85 c CB -1.225 41.349 42.510 0.107 0.000 1.929 85 c HN 0.825 nan 8.230 nan 0.000 0.509 86 T N -0.716 113.759 114.554 -0.130 0.000 2.833 86 T HA -0.055 4.295 4.350 0.000 0.000 0.269 86 T C 1.603 176.288 174.700 -0.026 0.000 1.054 86 T CA 1.698 63.780 62.100 -0.029 0.000 1.135 86 T CB -0.249 68.606 68.868 -0.022 0.000 0.869 86 T HN 0.502 nan 8.240 nan 0.000 0.466 87 A N 1.006 123.791 122.820 -0.058 0.000 2.308 87 A HA 0.418 4.738 4.320 0.000 0.000 0.217 87 A C 0.777 178.355 177.584 -0.010 0.000 1.216 87 A CA -0.279 51.741 52.037 -0.029 0.000 0.864 87 A CB -0.063 18.917 19.000 -0.034 0.000 0.902 87 A HN 0.576 nan 8.150 nan 0.000 0.499 88 N N -1.134 117.562 118.700 -0.007 0.000 2.672 88 N HA 0.167 4.907 4.740 0.000 0.000 0.295 88 N C 0.401 175.923 175.510 0.021 0.000 1.924 88 N CA 0.021 53.079 53.050 0.012 0.000 0.851 88 N CB 0.750 39.251 38.487 0.023 0.000 1.281 88 N HN 0.009 nan 8.380 nan 0.000 0.494 89 T N -0.551 114.014 114.554 0.018 0.000 2.760 89 T HA -0.182 4.169 4.350 0.000 0.000 0.269 89 T C 1.520 176.219 174.700 -0.003 0.000 1.047 89 T CA 1.607 63.718 62.100 0.018 0.000 1.139 89 T CB -0.142 68.735 68.868 0.015 0.000 0.855 89 T HN 0.410 nan 8.240 nan 0.000 0.471 90 N N 0.638 119.332 118.700 -0.011 0.000 2.142 90 N HA -0.074 4.666 4.740 0.000 0.000 0.186 90 N C 2.226 177.694 175.510 -0.070 0.000 1.023 90 N CA 1.707 54.735 53.050 -0.036 0.000 0.852 90 N CB -0.413 38.060 38.487 -0.024 0.000 0.998 90 N HN 0.587 nan 8.380 nan 0.000 0.424 91 T N -2.607 111.914 114.554 -0.055 0.000 2.942 91 T HA -0.015 4.335 4.350 0.000 0.000 0.265 91 T C 2.123 176.808 174.700 -0.026 0.000 1.062 91 T CA 0.693 62.732 62.100 -0.101 0.000 1.139 91 T CB -0.820 67.924 68.868 -0.206 0.000 0.883 91 T HN 0.211 nan 8.240 nan 0.000 0.468 92 c N 1.763 120.375 118.600 0.019 0.000 2.457 92 c HA 0.091 4.662 4.570 0.000 0.000 0.278 92 c C 2.789 176.821 174.090 -0.097 0.000 1.309 92 c CA 0.482 56.805 56.329 -0.011 0.000 1.735 92 c CB -1.625 40.943 42.510 0.097 0.000 1.992 92 c HN 0.661 nan 8.230 nan 0.000 0.493 93 N N 0.615 119.265 118.700 -0.083 0.000 2.188 93 N HA -0.163 4.577 4.740 0.000 0.000 0.184 93 N C 1.874 177.283 175.510 -0.169 0.000 1.018 93 N CA 0.848 53.838 53.050 -0.101 0.000 0.858 93 N CB -0.137 38.306 38.487 -0.073 0.000 0.989 93 N HN 0.545 nan 8.380 nan 0.000 0.426 94 K N 0.375 120.618 120.400 -0.261 0.000 2.057 94 K HA -0.135 4.185 4.320 0.000 0.000 0.207 94 K C 0.403 176.665 176.600 -0.563 0.000 1.049 94 K CA 1.248 57.265 56.287 -0.451 0.000 0.931 94 K CB 0.038 32.147 32.500 -0.651 0.000 0.714 94 K HN 0.247 nan 8.250 nan 0.000 0.440 95 Y N 0.224 120.440 120.300 -0.141 0.000 2.583 95 Y HA 0.280 4.830 4.550 0.000 0.000 0.294 95 Y C 0.797 176.563 175.900 -0.224 0.000 1.170 95 Y CA -0.099 57.898 58.100 -0.172 0.000 1.265 95 Y CB 0.450 38.766 38.460 -0.241 0.000 1.119 95 Y HN 0.239 nan 8.280 nan 0.000 0.522 96 G N 0.950 109.684 108.800 -0.110 0.000 2.395 96 G HA2 -0.269 3.691 3.960 0.000 0.000 0.300 96 G HA3 -0.269 3.691 3.960 0.000 0.000 0.300 96 G C -0.160 174.664 174.900 -0.127 0.000 0.998 96 G CA 0.234 45.272 45.100 -0.102 0.000 1.046 96 G HN 0.177 nan 8.290 nan 0.000 0.513 97 V N 0.641 120.452 119.914 -0.171 0.000 2.488 97 V HA 0.453 4.573 4.120 0.000 0.000 0.277 97 V C 1.329 177.336 176.094 -0.145 0.000 1.046 97 V CA 0.807 63.005 62.300 -0.170 0.000 0.986 97 V CB 1.444 33.168 31.823 -0.165 0.000 0.989 97 V HN 0.932 nan 8.190 nan 0.000 0.475 98 S N 2.293 117.889 115.700 -0.172 0.000 2.632 98 S HA 0.444 4.914 4.470 0.000 0.000 0.237 98 S C 0.512 174.931 174.600 -0.302 0.000 1.037 98 S CA 0.229 58.314 58.200 -0.191 0.000 1.009 98 S CB 0.875 64.003 63.200 -0.119 0.000 0.974 98 S HN 1.008 nan 8.310 nan 0.000 0.544 99 G N 0.219 108.803 108.800 -0.360 0.000 2.690 99 G HA2 0.617 4.577 3.960 0.000 0.000 0.293 99 G HA3 0.617 4.577 3.960 0.000 0.000 0.293 99 G C -2.091 172.590 174.900 -0.366 0.000 1.399 99 G CA -0.707 44.144 45.100 -0.416 0.000 0.890 99 G HN 0.136 nan 8.290 nan 0.000 0.485 100 Y N 0.693 120.978 120.300 -0.025 0.000 2.409 100 Y HA 0.629 5.179 4.550 0.000 0.000 0.343 100 Y C -1.926 173.960 175.900 -0.025 0.000 0.973 100 Y CA -2.640 55.446 58.100 -0.024 0.000 1.064 100 Y CB 2.260 40.654 38.460 -0.110 0.000 1.207 100 Y HN 0.356 nan 8.280 nan 0.000 0.452 101 P HA 0.344 nan 4.420 nan 0.000 0.287 101 P C -0.901 176.502 177.300 0.171 0.000 1.270 101 P CA -0.562 62.659 63.100 0.202 0.000 0.844 101 P CB 1.856 33.596 31.700 0.065 0.000 1.068 102 T N 2.978 117.691 114.554 0.265 0.000 2.791 102 T HA 0.353 4.703 4.350 0.000 0.000 0.288 102 T C -0.293 174.602 174.700 0.325 0.000 0.999 102 T CA -0.429 61.817 62.100 0.243 0.000 0.952 102 T CB 0.226 69.228 68.868 0.225 0.000 0.938 102 T HN 0.161 nan 8.240 nan 0.000 0.444 103 L N 4.320 125.686 121.223 0.238 0.000 2.272 103 L HA 0.551 4.891 4.340 0.000 0.000 0.289 103 L C 0.301 177.335 176.870 0.273 0.000 1.032 103 L CA -0.255 54.734 54.840 0.250 0.000 0.810 103 L CB 1.039 43.249 42.059 0.253 0.000 1.205 103 L HN 0.524 nan 8.230 nan 0.000 0.422 104 K N 3.874 124.468 120.400 0.323 0.000 2.316 104 K HA 0.646 4.966 4.320 0.000 0.000 0.251 104 K C -0.851 175.869 176.600 0.200 0.000 0.934 104 K CA -0.704 55.712 56.287 0.214 0.000 0.802 104 K CB 2.959 35.585 32.500 0.210 0.000 1.171 104 K HN 0.392 nan 8.250 nan 0.000 0.426 105 I N 2.784 123.387 120.570 0.055 0.000 2.359 105 I HA 0.332 4.502 4.170 0.000 0.000 0.294 105 I C -0.847 175.241 176.117 -0.049 0.000 0.987 105 I CA -0.641 60.723 61.300 0.107 0.000 1.225 105 I CB 0.684 38.756 38.000 0.120 0.000 1.366 105 I HN 0.346 nan 8.210 nan 0.000 0.466 106 F N 4.928 124.904 119.950 0.043 0.000 2.480 106 F HA 0.568 5.095 4.527 0.000 0.000 0.329 106 F C 0.242 176.051 175.800 0.015 0.000 1.091 106 F CA -0.666 57.347 58.000 0.022 0.000 0.972 106 F CB 1.562 40.552 39.000 -0.017 0.000 1.150 106 F HN 0.299 nan 8.300 nan 0.000 0.467 107 R N 2.377 122.979 120.500 0.170 0.000 2.439 107 R HA 0.268 4.608 4.340 0.000 0.000 0.310 107 R C -0.804 175.559 176.300 0.104 0.000 0.955 107 R CA -0.325 55.838 56.100 0.106 0.000 0.853 107 R CB 0.688 31.025 30.300 0.063 0.000 1.171 107 R HN 0.779 nan 8.270 nan 0.000 0.449 108 D N 3.329 123.775 120.400 0.076 0.000 2.955 108 D HA -0.207 4.433 4.640 0.000 0.000 0.226 108 D C 0.688 177.035 176.300 0.078 0.000 1.178 108 D CA 2.019 56.054 54.000 0.058 0.000 0.808 108 D CB -0.861 39.968 40.800 0.048 0.000 1.099 108 D HN 1.064 nan 8.370 nan 0.000 0.421 109 G N -0.929 107.940 108.800 0.115 0.000 2.179 109 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 109 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 109 G C 0.021 175.105 174.900 0.307 0.000 0.990 109 G CA 0.284 45.467 45.100 0.137 0.000 0.646 109 G HN 0.425 nan 8.290 nan 0.000 0.517 110 E N 0.349 120.735 120.200 0.310 0.000 2.277 110 E HA 0.385 4.735 4.350 0.000 0.000 0.266 110 E C -0.287 176.409 176.600 0.160 0.000 0.901 110 E CA -0.843 55.743 56.400 0.310 0.000 0.782 110 E CB 1.645 31.452 29.700 0.179 0.000 1.228 110 E HN 0.374 nan 8.360 nan 0.000 0.424 111 E N 0.366 120.557 120.200 -0.015 0.000 2.481 111 E HA 0.044 4.394 4.350 0.000 0.000 0.263 111 E C -0.514 175.957 176.600 -0.215 0.000 0.992 111 E CA 0.307 56.452 56.400 -0.425 0.000 0.938 111 E CB 0.487 30.061 29.700 -0.211 0.000 0.933 111 E HN 0.484 nan 8.360 nan 0.000 0.453 112 A N 3.269 125.934 122.820 -0.258 0.000 2.843 112 A HA 0.504 4.824 4.320 0.000 0.000 0.248 112 A C 0.156 177.700 177.584 -0.067 0.000 0.904 112 A CA 0.243 52.222 52.037 -0.098 0.000 1.091 112 A CB 0.150 19.127 19.000 -0.039 0.000 1.208 112 A HN 0.781 nan 8.150 nan 0.000 0.476 113 G N -0.436 108.313 108.800 -0.086 0.000 2.716 113 G HA2 0.419 4.379 3.960 0.000 0.000 0.686 113 G HA3 0.419 4.379 3.960 0.000 0.000 0.686 113 G C 0.145 175.032 174.900 -0.021 0.000 1.337 113 G CA -0.342 44.734 45.100 -0.039 0.000 0.829 113 G HN 1.907 nan 8.290 nan 0.000 0.599 114 A N 0.910 123.726 122.820 -0.006 0.000 2.332 114 A HA 0.608 4.928 4.320 0.000 0.000 0.258 114 A C 0.094 177.703 177.584 0.042 0.000 1.087 114 A CA 0.262 52.314 52.037 0.025 0.000 0.802 114 A CB 0.595 19.594 19.000 -0.001 0.000 1.042 114 A HN 2.031 nan 8.150 nan 0.000 0.489 115 Y N 1.523 121.800 120.300 -0.038 0.000 2.585 115 Y HA 0.270 4.820 4.550 0.000 0.000 0.354 115 Y C -0.655 175.155 175.900 -0.151 0.000 1.024 115 Y CA -1.124 56.903 58.100 -0.122 0.000 1.321 115 Y CB 0.270 38.678 38.460 -0.088 0.000 1.151 115 Y HN 0.562 nan 8.280 nan 0.000 0.525 116 D N 5.489 125.501 120.400 -0.646 0.000 2.713 116 D HA 0.296 4.936 4.640 0.000 0.000 0.229 116 D C 0.212 176.038 176.300 -0.791 0.000 1.136 116 D CA 0.381 54.050 54.000 -0.553 0.000 1.010 116 D CB 0.218 40.865 40.800 -0.255 0.000 1.084 116 D HN 0.806 nan 8.370 nan 0.000 0.495 117 G N 0.893 108.925 108.800 -1.280 0.000 2.708 117 G HA2 0.560 4.520 3.960 0.000 0.000 0.289 117 G HA3 0.560 4.520 3.960 0.000 0.000 0.289 117 G C -2.893 171.817 174.900 -0.317 0.000 1.416 117 G CA -1.137 43.456 45.100 -0.845 0.000 0.829 117 G HN -0.064 nan 8.290 nan 0.000 0.480 118 P HA 0.235 nan 4.420 nan 0.000 0.271 118 P C -0.421 176.978 177.300 0.165 0.000 1.218 118 P CA -0.312 62.811 63.100 0.038 0.000 0.780 118 P CB 1.202 32.920 31.700 0.031 0.000 0.901 119 R N 0.915 121.484 120.500 0.114 0.000 4.609 119 R HA 0.189 4.529 4.340 0.000 0.000 0.235 119 R C 0.721 177.072 176.300 0.086 0.000 1.836 119 R CA -0.055 56.124 56.100 0.132 0.000 1.564 119 R CB -0.653 29.696 30.300 0.082 0.000 1.382 119 R HN 0.593 nan 8.270 nan 0.000 0.776 120 T N -4.559 110.047 114.554 0.087 0.000 2.930 120 T HA 0.530 4.880 4.350 0.000 0.000 0.290 120 T C 1.246 175.968 174.700 0.036 0.000 1.052 120 T CA -0.513 61.617 62.100 0.050 0.000 1.017 120 T CB 2.072 70.962 68.868 0.037 0.000 1.137 120 T HN 0.072 nan 8.240 nan 0.000 0.511 121 A N 0.991 123.818 122.820 0.012 0.000 1.858 121 A HA -0.017 4.303 4.320 0.000 0.000 0.216 121 A C 1.947 179.527 177.584 -0.007 0.000 1.190 121 A CA 1.746 53.775 52.037 -0.013 0.000 0.617 121 A CB -1.194 17.793 19.000 -0.022 0.000 0.827 121 A HN 0.896 nan 8.150 nan 0.000 0.443 122 D N -0.288 120.116 120.400 0.006 0.000 2.123 122 D HA -0.098 4.542 4.640 0.000 0.000 0.196 122 D C 2.076 178.401 176.300 0.042 0.000 0.992 122 D CA 1.543 55.551 54.000 0.015 0.000 0.833 122 D CB -0.736 40.072 40.800 0.013 0.000 0.954 122 D HN 0.431 nan 8.370 nan 0.000 0.455 123 G N 0.626 109.465 108.800 0.066 0.000 2.421 123 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 123 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 123 G C 1.827 176.827 174.900 0.166 0.000 1.171 123 G CA 0.488 45.666 45.100 0.129 0.000 0.775 123 G HN 0.272 nan 8.290 nan 0.000 0.543 124 I N 0.260 120.868 120.570 0.063 0.000 2.142 124 I HA -0.155 4.016 4.170 0.000 0.000 0.240 124 I C 2.818 178.920 176.117 -0.025 0.000 1.078 124 I CA 0.568 61.813 61.300 -0.092 0.000 1.343 124 I CB -0.398 37.478 38.000 -0.206 0.000 1.046 124 I HN 0.020 nan 8.210 nan 0.000 0.405 125 V N 1.083 120.982 119.914 -0.024 0.000 2.287 125 V HA -0.310 3.810 4.120 0.000 0.000 0.248 125 V C 2.688 178.798 176.094 0.026 0.000 1.053 125 V CA 2.389 64.678 62.300 -0.018 0.000 1.027 125 V CB -0.952 30.855 31.823 -0.027 0.000 0.646 125 V HN 0.634 nan 8.190 nan 0.000 0.447 126 S N -0.231 115.502 115.700 0.056 0.000 2.355 126 S HA -0.308 4.162 4.470 0.000 0.000 0.222 126 S C 1.972 176.633 174.600 0.102 0.000 1.031 126 S CA 1.824 60.064 58.200 0.066 0.000 0.993 126 S CB -0.801 62.438 63.200 0.066 0.000 0.859 126 S HN 0.767 nan 8.310 nan 0.000 0.453 127 H N 1.641 120.759 119.070 0.081 0.000 2.319 127 H HA 0.084 4.640 4.556 0.000 0.000 0.299 127 H C 1.935 177.315 175.328 0.087 0.000 1.092 127 H CA 2.041 58.161 56.048 0.121 0.000 1.302 127 H CB -0.409 29.514 29.762 0.269 0.000 1.373 127 H HN 0.343 nan 8.280 nan 0.000 0.497 128 L N 0.049 121.380 121.223 0.181 0.000 2.141 128 L HA -0.126 4.214 4.340 0.000 0.000 0.209 128 L C 2.538 179.417 176.870 0.015 0.000 1.094 128 L CA 1.187 56.080 54.840 0.089 0.000 0.763 128 L CB -0.284 41.807 42.059 0.054 0.000 0.908 128 L HN 0.277 nan 8.230 nan 0.000 0.437 129 K N 0.106 120.514 120.400 0.013 0.000 2.097 129 K HA -0.221 4.099 4.320 0.000 0.000 0.205 129 K C 2.177 178.778 176.600 0.001 0.000 1.050 129 K CA 1.220 57.511 56.287 0.006 0.000 0.938 129 K CB 0.029 32.536 32.500 0.011 0.000 0.718 129 K HN -0.032 nan 8.250 nan 0.000 0.442 130 K N 1.394 121.783 120.400 -0.018 0.000 2.062 130 K HA -0.179 4.141 4.320 0.000 0.000 0.205 130 K C 2.065 178.634 176.600 -0.051 0.000 1.051 130 K CA 1.468 57.741 56.287 -0.023 0.000 0.941 130 K CB -0.163 32.309 32.500 -0.046 0.000 0.719 130 K HN -0.058 nan 8.250 nan 0.000 0.440 131 Q N 0.167 119.900 119.800 -0.112 0.000 2.135 131 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 131 Q C 1.005 176.992 176.000 -0.022 0.000 0.981 131 Q CA 1.729 57.478 55.803 -0.089 0.000 0.856 131 Q CB -0.459 28.229 28.738 -0.083 0.000 0.902 131 Q HN 0.353 nan 8.270 nan 0.000 0.425 132 A N 0.231 123.046 122.820 -0.008 0.000 2.233 132 A HA 0.418 4.738 4.320 0.000 0.000 0.230 132 A C 0.929 178.517 177.584 0.007 0.000 1.347 132 A CA 0.485 52.524 52.037 0.004 0.000 1.087 132 A CB -1.708 17.294 19.000 0.004 0.000 0.871 132 A HN 0.572 nan 8.150 nan 0.000 0.519 133 G N 0.095 108.898 108.800 0.006 0.000 2.909 133 G HA2 -0.152 3.808 3.960 0.000 0.000 0.385 133 G HA3 -0.152 3.808 3.960 0.000 0.000 0.385 133 G C -2.423 172.494 174.900 0.028 0.000 1.436 133 G CA -0.160 44.949 45.100 0.015 0.000 0.949 133 G HN 0.454 nan 8.290 nan 0.000 0.556 134 P HA 0.516 nan 4.420 nan 0.000 0.276 134 P C 0.980 178.309 177.300 0.047 0.000 1.252 134 P CA 0.391 63.515 63.100 0.040 0.000 0.802 134 P CB 0.868 32.604 31.700 0.060 0.000 1.035 135 A N 0.743 123.571 122.820 0.015 0.000 1.908 135 A HA -0.091 4.229 4.320 0.000 0.000 0.218 135 A C 1.274 178.884 177.584 0.043 0.000 1.181 135 A CA 1.785 53.810 52.037 -0.020 0.000 0.627 135 A CB -0.830 18.097 19.000 -0.122 0.000 0.818 135 A HN 0.507 nan 8.150 nan 0.000 0.445 136 S N -0.852 114.910 115.700 0.103 0.000 2.519 136 S HA 0.512 4.982 4.470 0.000 0.000 0.309 136 S C -0.711 173.983 174.600 0.156 0.000 1.100 136 S CA -0.658 57.688 58.200 0.242 0.000 1.059 136 S CB 1.268 64.749 63.200 0.468 0.000 1.008 136 S HN 0.233 nan 8.310 nan 0.000 0.478 137 V N 8.095 128.004 119.914 -0.009 0.000 2.488 137 V HA 0.368 4.488 4.120 0.000 0.000 0.277 137 V C -1.854 173.943 176.094 -0.495 0.000 1.046 137 V CA -1.578 60.621 62.300 -0.169 0.000 0.986 137 V CB 0.945 32.694 31.823 -0.124 0.000 0.989 137 V HN 0.719 nan 8.190 nan 0.000 0.475 138 P HA 0.294 nan 4.420 nan 0.000 0.281 138 P C -1.052 176.062 177.300 -0.309 0.000 1.252 138 P CA -0.224 62.526 63.100 -0.584 0.000 0.778 138 P CB 1.020 32.631 31.700 -0.149 0.000 0.895 139 L N 4.817 125.874 121.223 -0.276 0.000 2.287 139 L HA 0.428 4.768 4.340 0.000 0.000 0.287 139 L C 1.624 178.469 176.870 -0.041 0.000 1.022 139 L CA -0.534 54.233 54.840 -0.122 0.000 0.814 139 L CB 1.714 43.720 42.059 -0.090 0.000 1.217 139 L HN 0.302 nan 8.230 nan 0.000 0.420 140 R N 0.512 121.009 120.500 -0.005 0.000 2.282 140 R HA 0.134 4.474 4.340 0.000 0.000 0.195 140 R C 0.185 176.504 176.300 0.031 0.000 0.909 140 R CA 0.336 56.446 56.100 0.016 0.000 1.039 140 R CB 0.538 30.848 30.300 0.017 0.000 1.015 140 R HN 0.736 nan 8.270 nan 0.000 0.513 141 T N -3.286 111.297 114.554 0.049 0.000 2.883 141 T HA 0.241 4.591 4.350 0.000 0.000 0.301 141 T C 0.497 175.262 174.700 0.109 0.000 1.158 141 T CA -0.938 61.200 62.100 0.063 0.000 1.007 141 T CB 2.443 71.344 68.868 0.055 0.000 1.186 141 T HN -0.097 nan 8.240 nan 0.000 0.499 142 E N 0.166 120.433 120.200 0.111 0.000 2.160 142 E HA -0.187 4.163 4.350 0.000 0.000 0.195 142 E C 1.778 178.503 176.600 0.208 0.000 0.991 142 E CA 0.955 57.467 56.400 0.185 0.000 0.810 142 E CB 0.091 29.873 29.700 0.137 0.000 0.742 142 E HN 0.730 nan 8.360 nan 0.000 0.466 143 E N 1.559 121.835 120.200 0.126 0.000 2.051 143 E HA -0.231 4.119 4.350 0.000 0.000 0.192 143 E C 1.705 178.361 176.600 0.094 0.000 0.991 143 E CA 1.230 57.686 56.400 0.094 0.000 0.799 143 E CB 0.072 29.810 29.700 0.063 0.000 0.748 143 E HN 0.335 nan 8.360 nan 0.000 0.449 144 E N -0.509 119.752 120.200 0.102 0.000 2.077 144 E HA -0.165 4.185 4.350 0.000 0.000 0.193 144 E C 1.993 178.670 176.600 0.130 0.000 0.989 144 E CA 1.036 57.493 56.400 0.095 0.000 0.800 144 E CB -0.302 29.441 29.700 0.072 0.000 0.746 144 E HN 0.228 nan 8.360 nan 0.000 0.452 145 F N 2.238 122.198 119.950 0.016 0.000 2.051 145 F HA -0.199 4.328 4.527 0.000 0.000 0.296 145 F C 1.984 177.795 175.800 0.017 0.000 1.122 145 F CA 1.682 59.685 58.000 0.006 0.000 1.201 145 F CB -0.127 38.882 39.000 0.015 0.000 0.978 145 F HN -0.227 nan 8.300 nan 0.000 0.472 146 K N 0.227 120.579 120.400 -0.080 0.000 2.113 146 K HA -0.275 4.045 4.320 0.000 0.000 0.208 146 K C 2.198 178.680 176.600 -0.196 0.000 1.047 146 K CA 2.021 58.188 56.287 -0.198 0.000 0.928 146 K CB -0.355 32.151 32.500 0.010 0.000 0.716 146 K HN 0.299 nan 8.250 nan 0.000 0.446 147 K N 0.277 120.628 120.400 -0.082 0.000 2.155 147 K HA -0.125 4.195 4.320 0.000 0.000 0.203 147 K C 1.918 178.468 176.600 -0.083 0.000 1.052 147 K CA 0.873 57.124 56.287 -0.060 0.000 0.948 147 K CB -0.061 32.438 32.500 -0.002 0.000 0.728 147 K HN 0.054 nan 8.250 nan 0.000 0.448 148 F N 1.949 121.765 119.950 -0.224 0.000 2.163 148 F HA -0.031 4.496 4.527 0.000 0.000 0.297 148 F C 1.524 177.161 175.800 -0.271 0.000 1.094 148 F CA 1.066 58.939 58.000 -0.212 0.000 1.290 148 F CB 0.065 38.948 39.000 -0.196 0.000 1.017 148 F HN 0.039 nan 8.300 nan 0.000 0.483 149 I N -0.842 119.515 120.570 -0.354 0.000 3.812 149 I HA 0.202 4.372 4.170 0.000 0.000 0.319 149 I C 0.872 176.803 176.117 -0.311 0.000 1.353 149 I CA 0.631 61.671 61.300 -0.433 0.000 1.170 149 I CB -0.652 36.862 38.000 -0.810 0.000 1.057 149 I HN 0.167 nan 8.210 nan 0.000 0.411 150 S N -1.667 113.882 115.700 -0.252 0.000 2.575 150 S HA 0.208 4.678 4.470 0.000 0.000 0.237 150 S C 0.144 174.667 174.600 -0.128 0.000 0.975 150 S CA -0.625 57.485 58.200 -0.150 0.000 0.960 150 S CB -0.391 62.739 63.200 -0.116 0.000 0.822 150 S HN 0.540 nan 8.310 nan 0.000 0.472 151 D N 1.600 121.890 120.400 -0.184 0.000 2.354 151 D HA 0.310 4.950 4.640 0.000 0.000 0.247 151 D C 0.991 177.255 176.300 -0.060 0.000 1.138 151 D CA -0.316 53.589 54.000 -0.159 0.000 0.958 151 D CB 0.922 41.560 40.800 -0.270 0.000 1.144 151 D HN 0.006 nan 8.370 nan 0.000 0.458 152 K N 0.181 120.561 120.400 -0.033 0.000 2.366 152 K HA 0.015 4.335 4.320 0.000 0.000 0.198 152 K C -0.205 176.458 176.600 0.105 0.000 1.044 152 K CA 0.452 56.771 56.287 0.052 0.000 0.973 152 K CB 0.149 32.637 32.500 -0.019 0.000 0.767 152 K HN 0.442 nan 8.250 nan 0.000 0.475 153 D N -0.174 120.239 120.400 0.021 0.000 2.387 153 D HA 0.296 4.936 4.640 0.000 0.000 0.255 153 D C -0.284 176.021 176.300 0.009 0.000 1.081 153 D CA -0.379 53.642 54.000 0.036 0.000 0.994 153 D CB 1.160 41.971 40.800 0.019 0.000 1.127 153 D HN 0.050 nan 8.370 nan 0.000 0.513 154 A N 0.189 123.031 122.820 0.037 0.000 2.346 154 A HA 0.484 4.804 4.320 0.000 0.000 0.255 154 A C -0.137 177.452 177.584 0.009 0.000 1.113 154 A CA 0.027 52.079 52.037 0.025 0.000 0.798 154 A CB 0.267 19.264 19.000 -0.004 0.000 1.073 154 A HN 0.343 nan 8.150 nan 0.000 0.502 155 S N -0.072 115.682 115.700 0.090 0.000 2.614 155 S HA 0.510 4.980 4.470 0.000 0.000 0.288 155 S C -0.877 173.871 174.600 0.247 0.000 1.137 155 S CA -0.406 57.910 58.200 0.193 0.000 0.992 155 S CB 1.115 64.462 63.200 0.245 0.000 1.026 155 S HN 0.452 nan 8.310 nan 0.000 0.486 156 I N 3.579 124.231 120.570 0.137 0.000 2.337 156 I HA 0.363 4.533 4.170 0.000 0.000 0.285 156 I C -0.506 175.801 176.117 0.317 0.000 1.041 156 I CA -0.580 60.784 61.300 0.106 0.000 1.199 156 I CB 0.568 38.376 38.000 -0.320 0.000 1.370 156 I HN 0.267 nan 8.210 nan 0.000 0.470 157 V N 5.299 125.399 119.914 0.311 0.000 2.384 157 V HA 0.657 4.777 4.120 0.000 0.000 0.287 157 V C 0.727 176.613 176.094 -0.347 0.000 1.020 157 V CA -0.601 61.724 62.300 0.042 0.000 0.850 157 V CB 1.740 33.594 31.823 0.052 0.000 0.987 157 V HN 0.851 nan 8.190 nan 0.000 0.436 158 G N 3.550 111.919 108.800 -0.719 0.000 2.348 158 G HA2 0.645 4.605 3.960 0.000 0.000 0.312 158 G HA3 0.645 4.605 3.960 0.000 0.000 0.312 158 G C -1.140 172.956 174.900 -1.341 0.000 1.126 158 G CA -0.272 44.077 45.100 -1.253 0.000 0.865 158 G HN 0.456 nan 8.290 nan 0.000 0.474 159 F N 1.542 120.784 119.950 -1.181 0.000 2.427 159 F HA 0.560 5.087 4.527 0.000 0.000 0.348 159 F C -0.703 174.420 175.800 -1.127 0.000 1.125 159 F CA -0.691 56.822 58.000 -0.812 0.000 0.989 159 F CB 1.782 40.520 39.000 -0.437 0.000 1.165 159 F HN 0.234 nan 8.300 nan 0.000 0.442 160 F N 1.804 121.669 119.950 -0.141 0.000 2.585 160 F HA 0.254 4.781 4.527 0.000 0.000 0.319 160 F C 0.356 176.135 175.800 -0.033 0.000 1.165 160 F CA -1.362 56.560 58.000 -0.130 0.000 0.949 160 F CB 1.509 40.323 39.000 -0.310 0.000 1.218 160 F HN 0.399 nan 8.300 nan 0.000 0.453 161 D N -0.989 119.506 120.400 0.159 0.000 2.354 161 D HA -0.000 4.640 4.640 0.000 0.000 0.209 161 D C 0.019 176.397 176.300 0.130 0.000 1.015 161 D CA 0.329 54.399 54.000 0.117 0.000 0.867 161 D CB -0.002 40.843 40.800 0.074 0.000 0.933 161 D HN 0.407 nan 8.370 nan 0.000 0.520 162 D N -0.061 120.436 120.400 0.163 0.000 2.303 162 D HA 0.189 4.829 4.640 0.000 0.000 0.236 162 D C 1.185 177.571 176.300 0.144 0.000 1.068 162 D CA -0.445 53.647 54.000 0.153 0.000 0.830 162 D CB 1.813 42.701 40.800 0.148 0.000 1.109 162 D HN -0.096 nan 8.370 nan 0.000 0.496 163 S N 2.673 118.438 115.700 0.109 0.000 2.419 163 S HA -0.120 4.350 4.470 0.000 0.000 0.233 163 S C 1.119 175.551 174.600 -0.280 0.000 1.016 163 S CA 0.502 58.664 58.200 -0.063 0.000 0.974 163 S CB -0.392 62.740 63.200 -0.114 0.000 0.786 163 S HN 0.493 nan 8.310 nan 0.000 0.492 164 F N 3.079 123.017 119.950 -0.019 0.000 2.750 164 F HA 0.356 4.884 4.527 0.000 0.000 0.297 164 F C 1.038 176.812 175.800 -0.043 0.000 1.138 164 F CA -0.685 57.288 58.000 -0.046 0.000 1.346 164 F CB 0.011 38.994 39.000 -0.029 0.000 0.965 164 F HN 0.145 nan 8.300 nan 0.000 0.514 165 S N -0.842 114.892 115.700 0.057 0.000 2.564 165 S HA 0.046 4.516 4.470 0.000 0.000 0.278 165 S C 1.237 175.820 174.600 -0.029 0.000 1.333 165 S CA -0.542 57.682 58.200 0.040 0.000 1.048 165 S CB 1.394 64.629 63.200 0.057 0.000 0.900 165 S HN 0.537 nan 8.310 nan 0.000 0.505 166 E N 2.306 122.509 120.200 0.005 0.000 2.152 166 E HA -0.082 4.269 4.350 0.000 0.000 0.192 166 E C 2.038 178.616 176.600 -0.036 0.000 0.983 166 E CA 0.906 57.298 56.400 -0.012 0.000 0.818 166 E CB -0.393 29.317 29.700 0.018 0.000 0.758 166 E HN 0.893 nan 8.360 nan 0.000 0.467 167 A N 1.064 123.873 122.820 -0.017 0.000 1.858 167 A HA -0.232 4.088 4.320 0.000 0.000 0.216 167 A C 2.096 179.540 177.584 -0.232 0.000 1.190 167 A CA 1.750 53.788 52.037 0.003 0.000 0.617 167 A CB -0.982 18.127 19.000 0.182 0.000 0.827 167 A HN 0.408 nan 8.150 nan 0.000 0.443 168 H N 0.333 118.888 119.070 -0.858 0.000 2.426 168 H HA -0.106 4.451 4.556 0.000 0.000 0.298 168 H C 2.356 177.341 175.328 -0.572 0.000 1.107 168 H CA 1.637 56.810 56.048 -1.458 0.000 1.298 168 H CB -0.345 28.666 29.762 -1.252 0.000 1.377 168 H HN 0.457 nan 8.280 nan 0.000 0.519 169 S N -0.467 115.097 115.700 -0.227 0.000 2.357 169 S HA -0.081 4.390 4.470 0.000 0.000 0.221 169 S C 1.976 176.529 174.600 -0.078 0.000 1.031 169 S CA 0.874 58.971 58.200 -0.172 0.000 0.982 169 S CB 0.026 63.143 63.200 -0.138 0.000 0.853 169 S HN 0.409 nan 8.310 nan 0.000 0.458 170 E N 0.380 120.559 120.200 -0.034 0.000 2.153 170 E HA -0.098 4.252 4.350 0.000 0.000 0.194 170 E C 1.643 178.271 176.600 0.048 0.000 0.988 170 E CA 0.722 57.127 56.400 0.008 0.000 0.811 170 E CB -0.449 29.272 29.700 0.035 0.000 0.746 170 E HN 0.689 nan 8.360 nan 0.000 0.466 171 F N 1.225 121.133 119.950 -0.071 0.000 2.113 171 F HA -0.117 4.411 4.527 0.000 0.000 0.297 171 F C 2.123 177.885 175.800 -0.064 0.000 1.103 171 F CA 1.047 59.046 58.000 -0.001 0.000 1.248 171 F CB -0.239 38.818 39.000 0.096 0.000 0.999 171 F HN -0.090 nan 8.300 nan 0.000 0.475 172 L N 0.078 121.294 121.223 -0.011 0.000 2.131 172 L HA -0.222 4.119 4.340 0.000 0.000 0.210 172 L C 2.383 179.110 176.870 -0.237 0.000 1.092 172 L CA 1.375 56.117 54.840 -0.164 0.000 0.759 172 L CB -0.700 41.284 42.059 -0.126 0.000 0.903 172 L HN 0.099 nan 8.230 nan 0.000 0.435 173 K N 0.090 120.388 120.400 -0.171 0.000 2.057 173 K HA -0.132 4.188 4.320 0.000 0.000 0.207 173 K C 2.297 178.775 176.600 -0.203 0.000 1.049 173 K CA 1.321 57.520 56.287 -0.147 0.000 0.931 173 K CB -0.227 32.224 32.500 -0.083 0.000 0.714 173 K HN 0.286 nan 8.250 nan 0.000 0.440 174 A N 1.590 124.259 122.820 -0.252 0.000 1.858 174 A HA -0.145 4.175 4.320 0.000 0.000 0.216 174 A C 2.390 179.597 177.584 -0.627 0.000 1.190 174 A CA 1.905 53.767 52.037 -0.290 0.000 0.617 174 A CB -0.901 17.978 19.000 -0.202 0.000 0.827 174 A HN 0.331 nan 8.150 nan 0.000 0.443 175 A N -0.403 121.762 122.820 -1.091 0.000 1.869 175 A HA -0.204 4.116 4.320 0.000 0.000 0.218 175 A C 2.481 179.641 177.584 -0.707 0.000 1.203 175 A CA 2.559 53.667 52.037 -1.547 0.000 0.638 175 A CB -1.228 17.158 19.000 -1.023 0.000 0.831 175 A HN 0.483 nan 8.150 nan 0.000 0.450 176 S N 0.051 115.509 115.700 -0.404 0.000 2.359 176 S HA -0.215 4.255 4.470 0.000 0.000 0.224 176 S C 1.800 176.308 174.600 -0.153 0.000 1.035 176 S CA 1.725 59.797 58.200 -0.213 0.000 1.018 176 S CB -0.701 62.408 63.200 -0.151 0.000 0.876 176 S HN 0.770 nan 8.310 nan 0.000 0.448 177 N N 0.793 119.405 118.700 -0.147 0.000 2.120 177 N HA -0.013 4.727 4.740 0.000 0.000 0.188 177 N C 1.255 176.755 175.510 -0.016 0.000 1.024 177 N CA 1.081 54.093 53.050 -0.064 0.000 0.852 177 N CB -0.156 38.308 38.487 -0.038 0.000 1.003 177 N HN 0.305 nan 8.380 nan 0.000 0.424 178 L N 0.563 121.780 121.223 -0.010 0.000 2.640 178 L HA 0.209 4.549 4.340 0.000 0.000 0.230 178 L C 1.848 178.859 176.870 0.234 0.000 1.123 178 L CA -0.165 54.784 54.840 0.181 0.000 0.900 178 L CB 0.003 42.367 42.059 0.509 0.000 1.146 178 L HN 0.119 nan 8.230 nan 0.000 0.484 179 R N -0.081 120.469 120.500 0.083 0.000 2.276 179 R HA -0.246 4.094 4.340 0.000 0.000 0.243 179 R C 1.315 177.671 176.300 0.093 0.000 1.161 179 R CA 1.947 58.138 56.100 0.151 0.000 1.007 179 R CB -0.663 29.647 30.300 0.017 0.000 0.867 179 R HN 0.201 nan 8.270 nan 0.000 0.472 180 D N -0.069 120.347 120.400 0.027 0.000 2.224 180 D HA -0.056 4.584 4.640 0.000 0.000 0.205 180 D C 0.608 176.856 176.300 -0.085 0.000 0.965 180 D CA 1.243 55.231 54.000 -0.020 0.000 0.852 180 D CB 0.135 40.926 40.800 -0.016 0.000 0.947 180 D HN 0.560 nan 8.370 nan 0.000 0.494 181 N N -2.173 116.397 118.700 -0.217 0.000 2.257 181 N HA 0.135 4.875 4.740 0.000 0.000 0.200 181 N C -0.836 174.251 175.510 -0.704 0.000 1.163 181 N CA -0.008 52.719 53.050 -0.538 0.000 0.891 181 N CB 0.724 38.681 38.487 -0.883 0.000 1.067 181 N HN 0.065 nan 8.380 nan 0.000 0.497 182 Y N 0.131 120.499 120.300 0.114 0.000 2.605 182 Y HA 0.524 5.074 4.550 0.000 0.000 0.343 182 Y C -0.224 175.686 175.900 0.016 0.000 1.036 182 Y CA -1.299 56.786 58.100 -0.024 0.000 1.065 182 Y CB 1.167 39.478 38.460 -0.248 0.000 1.288 182 Y HN -0.383 nan 8.280 nan 0.000 0.481 183 R N 1.228 121.781 120.500 0.088 0.000 2.229 183 R HA 0.521 4.862 4.340 0.000 0.000 0.328 183 R C -1.727 174.679 176.300 0.176 0.000 1.009 183 R CA -0.323 55.891 56.100 0.190 0.000 0.864 183 R CB 0.525 30.873 30.300 0.080 0.000 1.085 183 R HN 0.439 nan 8.270 nan 0.000 0.453 184 F N 1.293 121.447 119.950 0.340 0.000 2.492 184 F HA 0.719 5.246 4.527 0.000 0.000 0.327 184 F C 0.355 176.214 175.800 0.098 0.000 1.079 184 F CA -0.606 57.540 58.000 0.244 0.000 0.967 184 F CB 2.138 41.175 39.000 0.062 0.000 1.169 184 F HN 0.499 nan 8.300 nan 0.000 0.472 185 A N 1.652 124.593 122.820 0.202 0.000 2.606 185 A HA 0.829 5.149 4.320 0.000 0.000 0.293 185 A C -1.824 175.747 177.584 -0.021 0.000 1.082 185 A CA -0.699 51.165 52.037 -0.289 0.000 0.685 185 A CB 1.419 19.672 19.000 -1.244 0.000 1.284 185 A HN 0.978 nan 8.150 nan 0.000 0.408 186 H N -1.531 117.464 119.070 -0.126 0.000 3.008 186 H HA 0.914 5.470 4.556 0.000 0.000 0.354 186 H C -0.659 174.529 175.328 -0.232 0.000 1.252 186 H CA -0.132 55.771 56.048 -0.242 0.000 1.117 186 H CB 1.695 31.425 29.762 -0.054 0.000 1.857 186 H HN 0.892 nan 8.280 nan 0.000 0.547 187 T N 0.038 114.502 114.554 -0.149 0.000 2.802 187 T HA 0.265 4.615 4.350 0.000 0.000 0.311 187 T C -0.798 173.908 174.700 0.011 0.000 1.405 187 T CA -0.303 61.757 62.100 -0.066 0.000 1.016 187 T CB 1.087 69.871 68.868 -0.140 0.000 1.352 187 T HN 1.001 nan 8.240 nan 0.000 0.498 188 N N 1.380 120.116 118.700 0.060 0.000 2.143 188 N HA 0.081 4.821 4.740 0.000 0.000 0.222 188 N C -0.033 175.510 175.510 0.055 0.000 1.264 188 N CA -0.060 53.036 53.050 0.077 0.000 0.897 188 N CB 0.155 38.705 38.487 0.105 0.000 1.092 188 N HN 0.354 nan 8.380 nan 0.000 0.516 189 V N 2.802 122.739 119.914 0.038 0.000 2.539 189 V HA -0.110 4.010 4.120 0.000 0.000 0.294 189 V C 1.955 178.062 176.094 0.021 0.000 0.994 189 V CA 0.542 62.857 62.300 0.025 0.000 1.169 189 V CB -0.183 31.646 31.823 0.010 0.000 0.898 189 V HN 0.357 nan 8.190 nan 0.000 0.471 190 E N 4.906 125.116 120.200 0.016 0.000 2.119 190 E HA -0.278 4.072 4.350 0.000 0.000 0.221 190 E C 2.103 178.693 176.600 -0.016 0.000 1.062 190 E CA 2.583 58.985 56.400 0.004 0.000 0.894 190 E CB -0.361 29.341 29.700 0.003 0.000 0.785 190 E HN 0.780 nan 8.360 nan 0.000 0.472 191 S N 0.047 115.734 115.700 -0.022 0.000 2.392 191 S HA -0.213 4.257 4.470 0.000 0.000 0.225 191 S C 1.848 176.403 174.600 -0.075 0.000 1.041 191 S CA 1.506 59.678 58.200 -0.047 0.000 1.100 191 S CB -0.596 62.584 63.200 -0.034 0.000 1.029 191 S HN 0.239 nan 8.310 nan 0.000 0.424 192 L N 1.408 122.597 121.223 -0.056 0.000 1.997 192 L HA -0.130 4.210 4.340 0.000 0.000 0.216 192 L C 2.525 179.389 176.870 -0.010 0.000 1.074 192 L CA 1.661 56.483 54.840 -0.031 0.000 0.763 192 L CB -1.982 40.055 42.059 -0.036 0.000 0.890 192 L HN 0.229 nan 8.230 nan 0.000 0.434 193 V N 0.034 119.981 119.914 0.056 0.000 2.380 193 V HA -0.313 3.807 4.120 0.000 0.000 0.251 193 V C 2.239 178.266 176.094 -0.111 0.000 1.063 193 V CA 1.987 64.297 62.300 0.018 0.000 1.055 193 V CB -0.898 30.950 31.823 0.042 0.000 0.657 193 V HN 0.523 nan 8.190 nan 0.000 0.455 194 N N -0.120 118.514 118.700 -0.111 0.000 2.080 194 N HA -0.210 4.530 4.740 0.000 0.000 0.189 194 N C 2.022 177.400 175.510 -0.220 0.000 1.036 194 N CA 1.255 54.224 53.050 -0.134 0.000 0.846 194 N CB -0.151 38.274 38.487 -0.103 0.000 1.015 194 N HN 0.630 nan 8.380 nan 0.000 0.423 195 E N 0.191 120.205 120.200 -0.309 0.000 2.153 195 E HA -0.190 4.160 4.350 0.000 0.000 0.194 195 E C 0.505 176.687 176.600 -0.697 0.000 0.988 195 E CA 1.162 57.257 56.400 -0.508 0.000 0.811 195 E CB 0.083 29.391 29.700 -0.653 0.000 0.746 195 E HN 0.502 nan 8.360 nan 0.000 0.466 196 Y N -0.408 119.610 120.300 -0.470 0.000 2.507 196 Y HA 0.350 4.900 4.550 0.000 0.000 0.254 196 Y C -0.287 175.338 175.900 -0.458 0.000 1.171 196 Y CA -0.204 57.541 58.100 -0.592 0.000 1.238 196 Y CB 0.831 38.541 38.460 -1.250 0.000 1.148 196 Y HN -0.039 nan 8.280 nan 0.000 0.525 197 D N -2.151 118.111 120.400 -0.230 0.000 2.694 197 D HA 0.183 4.823 4.640 0.000 0.000 0.260 197 D C -0.432 175.800 176.300 -0.114 0.000 1.250 197 D CA -0.243 53.668 54.000 -0.148 0.000 0.763 197 D CB 1.200 41.916 40.800 -0.140 0.000 1.311 197 D HN -0.210 nan 8.370 nan 0.000 0.420 198 D N -0.716 119.638 120.400 -0.076 0.000 2.615 198 D HA 0.019 4.659 4.640 0.000 0.000 0.259 198 D C 0.938 177.216 176.300 -0.036 0.000 0.999 198 D CA 0.310 54.275 54.000 -0.057 0.000 0.938 198 D CB 0.035 40.808 40.800 -0.046 0.000 1.121 198 D HN 0.395 nan 8.370 nan 0.000 0.487 199 N N 0.866 119.551 118.700 -0.026 0.000 2.449 199 N HA 0.050 4.790 4.740 0.000 0.000 0.191 199 N C 1.327 176.841 175.510 0.006 0.000 1.161 199 N CA 0.856 53.904 53.050 -0.004 0.000 0.863 199 N CB 0.587 39.078 38.487 0.007 0.000 0.980 199 N HN 0.215 nan 8.380 nan 0.000 0.458 200 G N 1.400 110.193 108.800 -0.012 0.000 2.168 200 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 200 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 200 G C -0.304 174.598 174.900 0.004 0.000 0.977 200 G CA 0.579 45.681 45.100 0.004 0.000 0.659 200 G HN 0.694 nan 8.290 nan 0.000 0.533 201 E N -1.386 118.794 120.200 -0.034 0.000 2.404 201 E HA 0.588 4.938 4.350 0.000 0.000 0.298 201 E C -0.085 176.420 176.600 -0.158 0.000 0.908 201 E CA -0.523 55.815 56.400 -0.102 0.000 0.808 201 E CB 1.167 30.965 29.700 0.164 0.000 1.380 201 E HN 1.118 nan 8.360 nan 0.000 0.392 202 G N 2.319 110.924 108.800 -0.325 0.000 2.727 202 G HA2 0.693 4.653 3.960 0.000 0.000 0.289 202 G HA3 0.693 4.653 3.960 0.000 0.000 0.289 202 G C -1.263 173.493 174.900 -0.240 0.000 1.418 202 G CA -0.891 44.095 45.100 -0.190 0.000 0.818 202 G HN 0.442 nan 8.290 nan 0.000 0.486 203 I N 0.857 121.364 120.570 -0.105 0.000 2.499 203 I HA 0.361 4.531 4.170 0.000 0.000 0.288 203 I C -1.036 175.142 176.117 0.103 0.000 1.048 203 I CA -0.741 60.538 61.300 -0.035 0.000 1.062 203 I CB 2.059 40.009 38.000 -0.083 0.000 1.238 203 I HN 0.109 nan 8.210 nan 0.000 0.426 204 I N 6.648 127.336 120.570 0.197 0.000 2.433 204 I HA 0.413 4.583 4.170 0.000 0.000 0.292 204 I C -0.345 175.756 176.117 -0.026 0.000 1.001 204 I CA -0.671 60.642 61.300 0.023 0.000 1.119 204 I CB 2.040 39.941 38.000 -0.165 0.000 1.289 204 I HN 0.459 nan 8.210 nan 0.000 0.438 205 L N 6.354 127.531 121.223 -0.078 0.000 2.282 205 L HA 0.503 4.843 4.340 0.000 0.000 0.288 205 L C -1.373 175.346 176.870 -0.252 0.000 1.033 205 L CA -0.418 54.391 54.840 -0.051 0.000 0.807 205 L CB 0.905 42.944 42.059 -0.032 0.000 1.209 205 L HN 0.322 nan 8.230 nan 0.000 0.423 206 F N 4.293 124.265 119.950 0.037 0.000 2.402 206 F HA 0.499 5.026 4.527 0.000 0.000 0.355 206 F C 0.429 176.221 175.800 -0.014 0.000 1.123 206 F CA -0.622 57.392 58.000 0.023 0.000 1.021 206 F CB 1.213 40.224 39.000 0.018 0.000 1.160 206 F HN 0.366 nan 8.300 nan 0.000 0.451 207 R N 3.204 123.778 120.500 0.123 0.000 2.539 207 R HA 0.302 4.642 4.340 0.000 0.000 0.275 207 R C -2.429 173.899 176.300 0.047 0.000 1.077 207 R CA -1.673 54.461 56.100 0.057 0.000 1.097 207 R CB 0.193 30.508 30.300 0.025 0.000 1.018 207 R HN 0.268 nan 8.270 nan 0.000 0.483 208 P HA -0.110 nan 4.420 nan 0.000 0.261 208 P C 0.415 177.660 177.300 -0.092 0.000 1.173 208 P CA 0.460 63.536 63.100 -0.039 0.000 0.760 208 P CB 0.709 32.345 31.700 -0.107 0.000 0.783 209 S N 2.827 118.533 115.700 0.009 0.000 2.419 209 S HA -0.227 4.243 4.470 0.000 0.000 0.233 209 S C 1.623 176.225 174.600 0.003 0.000 1.016 209 S CA 1.040 59.252 58.200 0.021 0.000 0.974 209 S CB -1.173 62.058 63.200 0.052 0.000 0.786 209 S HN 0.656 nan 8.310 nan 0.000 0.492 210 H N 1.155 120.202 119.070 -0.039 0.000 2.561 210 H HA 0.189 4.745 4.556 0.000 0.000 0.278 210 H C 1.323 176.588 175.328 -0.104 0.000 1.014 210 H CA 0.770 56.783 56.048 -0.059 0.000 1.211 210 H CB -0.387 29.307 29.762 -0.114 0.000 1.365 210 H HN 0.467 nan 8.280 nan 0.000 0.594 211 L N 1.155 122.073 121.223 -0.509 0.000 2.808 211 L HA 0.163 4.503 4.340 0.000 0.000 0.246 211 L C 0.350 177.169 176.870 -0.086 0.000 1.153 211 L CA -0.284 54.356 54.840 -0.333 0.000 0.956 211 L CB 0.400 42.207 42.059 -0.420 0.000 1.270 211 L HN -0.030 nan 8.230 nan 0.000 0.528 212 T N 3.044 117.571 114.554 -0.045 0.000 2.939 212 T HA 0.041 4.391 4.350 0.000 0.000 0.312 212 T C 0.136 174.865 174.700 0.049 0.000 1.064 212 T CA 0.452 62.562 62.100 0.016 0.000 1.136 212 T CB -0.005 68.882 68.868 0.032 0.000 1.035 212 T HN 0.480 nan 8.240 nan 0.000 0.538 213 N N 1.180 119.914 118.700 0.057 0.000 2.598 213 N HA 0.123 4.863 4.740 0.000 0.000 0.263 213 N C 0.104 175.596 175.510 -0.031 0.000 1.254 213 N CA -1.076 52.019 53.050 0.076 0.000 0.863 213 N CB 1.541 40.165 38.487 0.229 0.000 1.586 213 N HN 0.564 nan 8.380 nan 0.000 0.491 214 K N -0.053 120.209 120.400 -0.232 0.000 2.616 214 K HA 0.023 4.343 4.320 0.000 0.000 0.192 214 K C -0.161 176.067 176.600 -0.620 0.000 1.031 214 K CA 0.843 56.865 56.287 -0.443 0.000 1.004 214 K CB -0.546 31.623 32.500 -0.552 0.000 0.810 214 K HN 0.369 nan 8.250 nan 0.000 0.497 215 F N 1.841 121.791 119.950 0.000 0.000 2.704 215 F HA 0.196 4.723 4.527 0.000 0.000 0.304 215 F C 0.132 175.932 175.800 -0.000 0.000 1.094 215 F CA -0.467 57.530 58.000 -0.004 0.000 1.275 215 F CB 0.423 39.417 39.000 -0.009 0.000 1.073 215 F HN 0.163 nan 8.300 nan 0.000 0.586 216 E N -1.246 119.022 120.200 0.113 0.000 2.388 216 E HA 0.189 4.539 4.350 0.000 0.000 0.281 216 E C -1.828 174.799 176.600 0.046 0.000 1.046 216 E CA -1.007 55.440 56.400 0.079 0.000 0.825 216 E CB 1.009 30.766 29.700 0.096 0.000 1.243 216 E HN -0.235 nan 8.360 nan 0.000 0.438 217 D N 1.875 122.295 120.400 0.033 0.000 2.423 217 D HA -0.007 4.633 4.640 0.000 0.000 0.238 217 D C 0.803 177.122 176.300 0.032 0.000 1.142 217 D CA 0.111 54.127 54.000 0.027 0.000 0.884 217 D CB 1.024 41.837 40.800 0.021 0.000 1.199 217 D HN 0.559 nan 8.370 nan 0.000 0.438 218 K N -1.002 119.423 120.400 0.041 0.000 2.459 218 K HA 0.004 4.324 4.320 0.000 0.000 0.193 218 K C 0.522 177.147 176.600 0.041 0.000 1.030 218 K CA 0.229 56.548 56.287 0.055 0.000 1.026 218 K CB 0.023 32.574 32.500 0.085 0.000 0.809 218 K HN 0.430 nan 8.250 nan 0.000 0.504 219 T N -2.002 112.550 114.554 -0.004 0.000 2.909 219 T HA 0.544 4.894 4.350 0.000 0.000 0.299 219 T C -0.912 173.744 174.700 -0.073 0.000 1.073 219 T CA -0.846 61.181 62.100 -0.123 0.000 0.999 219 T CB 2.155 70.884 68.868 -0.231 0.000 1.098 219 T HN -0.112 nan 8.240 nan 0.000 0.477 220 V N 1.702 121.573 119.914 -0.071 0.000 2.577 220 V HA 0.796 4.916 4.120 0.000 0.000 0.303 220 V C 0.254 176.454 176.094 0.176 0.000 1.042 220 V CA -0.933 61.403 62.300 0.060 0.000 0.872 220 V CB 1.474 33.337 31.823 0.067 0.000 0.998 220 V HN 1.363 nan 8.190 nan 0.000 0.423 221 A N 3.898 126.802 122.820 0.140 0.000 2.306 221 A HA 0.691 5.011 4.320 0.000 0.000 0.314 221 A C -0.912 176.680 177.584 0.013 0.000 1.164 221 A CA -0.423 51.666 52.037 0.088 0.000 0.822 221 A CB 0.446 19.457 19.000 0.019 0.000 1.130 221 A HN 0.887 nan 8.150 nan 0.000 0.496 222 Y N 2.130 122.186 120.300 -0.407 0.000 2.442 222 Y HA 0.292 4.842 4.550 0.000 0.000 0.330 222 Y C 1.417 177.111 175.900 -0.345 0.000 1.129 222 Y CA 1.430 59.031 58.100 -0.832 0.000 1.365 222 Y CB 0.989 38.937 38.460 -0.853 0.000 1.233 222 Y HN 0.700 nan 8.280 nan 0.000 0.529 223 T N 0.827 115.049 114.554 -0.554 0.000 3.043 223 T HA 0.225 4.575 4.350 0.000 0.000 0.272 223 T C -0.058 174.446 174.700 -0.328 0.000 0.990 223 T CA -0.426 61.500 62.100 -0.290 0.000 0.897 223 T CB -0.039 68.730 68.868 -0.165 0.000 1.111 223 T HN 0.549 nan 8.240 nan 0.000 0.529 224 E N 2.261 122.051 120.200 -0.682 0.000 2.442 224 E HA 0.058 4.408 4.350 0.000 0.000 0.262 224 E C 0.784 177.350 176.600 -0.058 0.000 1.004 224 E CA -0.086 56.096 56.400 -0.363 0.000 0.928 224 E CB 0.784 30.215 29.700 -0.449 0.000 0.937 224 E HN 0.322 nan 8.360 nan 0.000 0.446 225 Q N 1.400 121.194 119.800 -0.011 0.000 2.002 225 Q HA -0.145 4.196 4.340 0.000 0.000 0.204 225 Q C 0.711 176.768 176.000 0.095 0.000 0.988 225 Q CA 1.548 57.373 55.803 0.037 0.000 0.843 225 Q CB -0.184 28.568 28.738 0.023 0.000 0.908 225 Q HN 0.218 nan 8.270 nan 0.000 0.420 226 K N 0.044 120.509 120.400 0.109 0.000 2.095 226 K HA 0.321 4.641 4.320 0.000 0.000 0.252 226 K C -0.738 175.997 176.600 0.225 0.000 0.977 226 K CA -0.127 56.240 56.287 0.133 0.000 0.900 226 K CB 0.919 33.476 32.500 0.096 0.000 1.060 226 K HN -0.024 nan 8.250 nan 0.000 0.449 227 M N 3.480 123.186 119.600 0.176 0.000 2.043 227 M HA 0.272 4.752 4.480 0.000 0.000 0.322 227 M C -1.190 175.172 176.300 0.103 0.000 0.962 227 M CA -0.269 55.114 55.300 0.138 0.000 0.927 227 M CB 0.993 33.619 32.600 0.043 0.000 1.466 227 M HN 0.817 nan 8.290 nan 0.000 0.412 228 T N -0.120 114.515 114.554 0.134 0.000 2.908 228 T HA 0.427 4.777 4.350 0.000 0.000 0.290 228 T C 1.000 175.761 174.700 0.101 0.000 1.034 228 T CA -0.246 61.915 62.100 0.101 0.000 1.010 228 T CB 1.607 70.535 68.868 0.100 0.000 1.068 228 T HN 0.677 nan 8.240 nan 0.000 0.481 229 S N 1.826 117.567 115.700 0.068 0.000 2.374 229 S HA -0.068 4.402 4.470 0.000 0.000 0.227 229 S C 2.296 176.952 174.600 0.093 0.000 1.037 229 S CA 1.388 59.621 58.200 0.057 0.000 1.024 229 S CB -1.567 61.642 63.200 0.014 0.000 0.861 229 S HN 1.136 nan 8.310 nan 0.000 0.456 230 G N 1.904 110.760 108.800 0.093 0.000 2.421 230 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 230 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 230 G C 1.543 176.533 174.900 0.150 0.000 1.171 230 G CA 0.836 46.000 45.100 0.106 0.000 0.775 230 G HN 0.570 nan 8.290 nan 0.000 0.543 231 K N -0.263 120.246 120.400 0.181 0.000 2.097 231 K HA 0.022 4.342 4.320 0.000 0.000 0.205 231 K C 2.409 179.243 176.600 0.389 0.000 1.050 231 K CA 0.573 57.014 56.287 0.255 0.000 0.938 231 K CB -0.131 32.541 32.500 0.287 0.000 0.718 231 K HN 0.194 nan 8.250 nan 0.000 0.442 232 I N 1.817 122.591 120.570 0.340 0.000 2.179 232 I HA -0.268 3.902 4.170 0.000 0.000 0.242 232 I C 2.386 178.713 176.117 0.350 0.000 1.088 232 I CA 1.485 63.004 61.300 0.365 0.000 1.357 232 I CB -0.941 37.178 38.000 0.199 0.000 1.051 232 I HN 0.191 nan 8.210 nan 0.000 0.409 233 K N 1.499 122.041 120.400 0.236 0.000 2.032 233 K HA -0.218 4.102 4.320 0.000 0.000 0.209 233 K C 2.099 178.795 176.600 0.160 0.000 1.048 233 K CA 1.714 58.115 56.287 0.191 0.000 0.927 233 K CB -0.008 32.587 32.500 0.159 0.000 0.712 233 K HN 0.217 nan 8.250 nan 0.000 0.441 234 K N -0.280 120.227 120.400 0.177 0.000 2.097 234 K HA -0.161 4.159 4.320 0.000 0.000 0.206 234 K C 2.062 178.747 176.600 0.141 0.000 1.049 234 K CA 1.515 57.886 56.287 0.141 0.000 0.933 234 K CB -0.301 32.283 32.500 0.139 0.000 0.717 234 K HN 0.193 nan 8.250 nan 0.000 0.442 235 F N 2.166 122.175 119.950 0.097 0.000 2.171 235 F HA -0.198 4.329 4.527 0.000 0.000 0.300 235 F C 1.756 177.559 175.800 0.005 0.000 1.090 235 F CA 1.079 59.130 58.000 0.085 0.000 1.293 235 F CB -0.026 39.122 39.000 0.247 0.000 1.013 235 F HN -0.150 nan 8.300 nan 0.000 0.486 236 I N 0.847 121.312 120.570 -0.175 0.000 2.090 236 I HA -0.306 3.865 4.170 0.000 0.000 0.236 236 I C 2.374 178.193 176.117 -0.497 0.000 1.064 236 I CA 1.523 62.542 61.300 -0.469 0.000 1.324 236 I CB -1.780 35.938 38.000 -0.469 0.000 1.044 236 I HN 0.277 nan 8.210 nan 0.000 0.399 237 Q N 0.577 120.214 119.800 -0.271 0.000 2.133 237 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 237 Q C 2.003 177.901 176.000 -0.169 0.000 0.991 237 Q CA 1.963 57.672 55.803 -0.156 0.000 0.867 237 Q CB -0.314 28.429 28.738 0.010 0.000 0.911 237 Q HN 0.589 nan 8.270 nan 0.000 0.417 238 E N -0.215 119.887 120.200 -0.163 0.000 2.347 238 E HA -0.088 4.262 4.350 0.000 0.000 0.196 238 E C 0.662 177.150 176.600 -0.186 0.000 1.008 238 E CA 0.792 57.119 56.400 -0.121 0.000 0.852 238 E CB 0.206 29.868 29.700 -0.063 0.000 0.783 238 E HN 0.392 nan 8.360 nan 0.000 0.505 239 N N -0.642 117.842 118.700 -0.359 0.000 2.168 239 N HA 0.014 4.754 4.740 0.000 0.000 0.216 239 N C 1.441 176.755 175.510 -0.327 0.000 1.259 239 N CA -0.045 52.804 53.050 -0.335 0.000 0.902 239 N CB 0.387 38.596 38.487 -0.464 0.000 1.079 239 N HN 0.042 nan 8.380 nan 0.000 0.507 240 I N -0.564 119.719 120.570 -0.478 0.000 2.248 240 I HA -0.162 4.008 4.170 0.000 0.000 0.248 240 I C 0.917 176.872 176.117 -0.270 0.000 1.107 240 I CA 1.791 62.805 61.300 -0.477 0.000 1.373 240 I CB -1.241 36.320 38.000 -0.731 0.000 1.055 240 I HN -0.088 nan 8.210 nan 0.000 0.418 241 F N 2.189 122.118 119.950 -0.035 0.000 2.569 241 F HA 0.489 5.016 4.527 0.000 0.000 0.295 241 F C 2.007 177.815 175.800 0.012 0.000 1.115 241 F CA 0.186 58.189 58.000 0.005 0.000 1.450 241 F CB -1.197 37.822 39.000 0.031 0.000 1.107 241 F HN 0.409 nan 8.300 nan 0.000 0.563 242 G N 1.425 110.320 108.800 0.158 0.000 2.693 242 G HA2 -0.294 3.666 3.960 0.000 0.000 0.226 242 G HA3 -0.294 3.666 3.960 0.000 0.000 0.226 242 G C 0.869 175.855 174.900 0.143 0.000 1.354 242 G CA -0.136 45.033 45.100 0.115 0.000 0.873 242 G HN 0.544 nan 8.290 nan 0.000 0.562 243 I N -2.867 117.769 120.570 0.111 0.000 3.001 243 I HA 0.418 4.588 4.170 0.000 0.000 0.268 243 I C 1.124 177.314 176.117 0.122 0.000 1.267 243 I CA 1.205 62.569 61.300 0.107 0.000 1.472 243 I CB -0.053 37.967 38.000 0.033 0.000 1.089 243 I HN 0.904 nan 8.210 nan 0.000 0.468 244 C N 3.374 122.742 119.300 0.114 0.000 3.280 244 C HA 0.433 4.893 4.460 0.000 0.000 0.334 244 C C -2.632 172.416 174.990 0.096 0.000 0.977 244 C CA -1.154 57.932 59.018 0.114 0.000 1.264 244 C CB 0.238 28.017 27.740 0.065 0.000 1.688 244 C HN 0.292 nan 8.230 nan 0.000 0.592 245 P HA 0.140 nan 4.420 nan 0.000 0.274 245 P C -0.995 176.342 177.300 0.061 0.000 1.256 245 P CA 0.179 63.305 63.100 0.044 0.000 0.795 245 P CB 0.537 32.167 31.700 -0.116 0.000 1.038 246 H N 1.597 120.655 119.070 -0.019 0.000 2.640 246 H HA 0.332 4.888 4.556 0.000 0.000 0.297 246 H C -0.124 175.192 175.328 -0.019 0.000 1.073 246 H CA -0.781 55.283 56.048 0.027 0.000 1.305 246 H CB 0.332 30.165 29.762 0.118 0.000 1.404 246 H HN 0.277 nan 8.280 nan 0.000 0.459 247 M N 6.272 125.904 119.600 0.054 0.000 2.184 247 M HA 0.112 4.592 4.480 0.000 0.000 0.351 247 M C -0.558 175.767 176.300 0.041 0.000 1.395 247 M CA -0.013 55.239 55.300 -0.081 0.000 1.117 247 M CB 0.404 32.890 32.600 -0.190 0.000 1.708 247 M HN 0.719 nan 8.290 nan 0.000 0.468 248 T N 0.617 115.168 114.554 -0.005 0.000 2.926 248 T HA 0.401 4.751 4.350 0.000 0.000 0.289 248 T C 0.724 175.547 174.700 0.206 0.000 1.054 248 T CA -0.901 61.230 62.100 0.052 0.000 1.015 248 T CB 1.353 70.129 68.868 -0.153 0.000 1.167 248 T HN 0.658 nan 8.240 nan 0.000 0.526 249 E N 0.336 120.595 120.200 0.099 0.000 2.267 249 E HA -0.161 4.189 4.350 0.000 0.000 0.197 249 E C 1.317 177.964 176.600 0.078 0.000 0.998 249 E CA 1.435 57.890 56.400 0.091 0.000 0.830 249 E CB -0.181 29.491 29.700 -0.047 0.000 0.751 249 E HN 0.842 nan 8.360 nan 0.000 0.491 250 D N 0.758 121.186 120.400 0.047 0.000 2.162 250 D HA -0.114 4.526 4.640 0.000 0.000 0.203 250 D C 1.212 177.545 176.300 0.055 0.000 0.967 250 D CA 1.176 55.200 54.000 0.041 0.000 0.840 250 D CB 0.062 40.880 40.800 0.030 0.000 0.972 250 D HN 0.144 nan 8.370 nan 0.000 0.482 251 N N -0.411 118.325 118.700 0.061 0.000 2.187 251 N HA -0.026 4.714 4.740 0.000 0.000 0.212 251 N C 1.073 176.601 175.510 0.031 0.000 1.152 251 N CA 0.014 53.110 53.050 0.076 0.000 0.872 251 N CB -0.224 38.331 38.487 0.113 0.000 1.025 251 N HN 0.215 nan 8.380 nan 0.000 0.514 252 K N 0.404 120.833 120.400 0.048 0.000 2.063 252 K HA -0.134 4.186 4.320 0.000 0.000 0.208 252 K C 0.425 177.029 176.600 0.005 0.000 1.048 252 K CA 1.540 57.830 56.287 0.005 0.000 0.928 252 K CB -0.292 32.264 32.500 0.094 0.000 0.713 252 K HN -0.018 nan 8.250 nan 0.000 0.442 253 D N 0.800 121.226 120.400 0.043 0.000 2.378 253 D HA -0.059 4.581 4.640 0.000 0.000 0.222 253 D C 1.710 178.046 176.300 0.060 0.000 0.980 253 D CA 0.838 54.864 54.000 0.042 0.000 0.907 253 D CB 0.157 40.980 40.800 0.038 0.000 0.899 253 D HN 0.338 nan 8.370 nan 0.000 0.527 254 L N -0.332 120.946 121.223 0.092 0.000 2.556 254 L HA 0.172 4.512 4.340 0.000 0.000 0.226 254 L C 2.115 179.099 176.870 0.190 0.000 1.089 254 L CA 0.137 55.091 54.840 0.191 0.000 0.864 254 L CB 0.438 42.707 42.059 0.351 0.000 1.067 254 L HN -0.077 nan 8.230 nan 0.000 0.477 255 I N -1.350 119.226 120.570 0.009 0.000 3.172 255 I HA 0.001 4.171 4.170 0.000 0.000 0.278 255 I C 0.896 176.973 176.117 -0.066 0.000 1.174 255 I CA 0.165 61.401 61.300 -0.107 0.000 1.445 255 I CB 0.379 38.174 38.000 -0.343 0.000 1.175 255 I HN 0.182 nan 8.210 nan 0.000 0.447 256 Q N 0.337 120.101 119.800 -0.059 0.000 2.312 256 Q HA 0.390 4.730 4.340 0.000 0.000 0.236 256 Q C 0.840 176.839 176.000 -0.002 0.000 0.965 256 Q CA 0.656 56.431 55.803 -0.046 0.000 0.894 256 Q CB 1.221 29.926 28.738 -0.054 0.000 1.225 256 Q HN 0.422 nan 8.270 nan 0.000 0.478 257 G N 0.721 109.523 108.800 0.003 0.000 2.541 257 G HA2 -0.183 3.777 3.960 0.000 0.000 0.201 257 G HA3 -0.183 3.777 3.960 0.000 0.000 0.201 257 G C -0.076 174.841 174.900 0.027 0.000 1.026 257 G CA -0.371 44.741 45.100 0.020 0.000 0.687 257 G HN 0.424 nan 8.290 nan 0.000 0.492 258 K N 0.789 121.203 120.400 0.025 0.000 2.210 258 K HA 0.541 4.861 4.320 0.000 0.000 0.236 258 K C -0.946 175.664 176.600 0.016 0.000 1.016 258 K CA -0.856 55.450 56.287 0.032 0.000 0.913 258 K CB 0.688 33.214 32.500 0.044 0.000 1.141 258 K HN 0.027 nan 8.250 nan 0.000 0.462 259 D N 1.604 122.020 120.400 0.027 0.000 2.502 259 D HA 0.059 4.699 4.640 0.000 0.000 0.249 259 D C -1.007 175.242 176.300 -0.085 0.000 1.188 259 D CA 0.442 54.447 54.000 0.008 0.000 0.890 259 D CB 0.051 40.887 40.800 0.059 0.000 1.140 259 D HN 0.118 nan 8.370 nan 0.000 0.505 260 L N 3.522 124.668 121.223 -0.129 0.000 2.436 260 L HA 0.495 4.835 4.340 0.000 0.000 0.268 260 L C -1.676 175.016 176.870 -0.296 0.000 0.974 260 L CA -0.795 53.918 54.840 -0.211 0.000 0.826 260 L CB 1.866 43.840 42.059 -0.142 0.000 1.291 260 L HN 0.348 nan 8.230 nan 0.000 0.406 261 L N 5.538 126.506 121.223 -0.425 0.000 2.296 261 L HA 0.664 5.004 4.340 0.000 0.000 0.286 261 L C -1.319 175.371 176.870 -0.300 0.000 1.023 261 L CA -0.435 54.169 54.840 -0.394 0.000 0.812 261 L CB 1.054 42.806 42.059 -0.511 0.000 1.223 261 L HN 0.523 nan 8.230 nan 0.000 0.421 262 I N 4.918 125.273 120.570 -0.359 0.000 2.436 262 I HA 0.431 4.601 4.170 0.000 0.000 0.289 262 I C 0.048 175.848 176.117 -0.527 0.000 1.010 262 I CA -0.529 60.464 61.300 -0.511 0.000 1.098 262 I CB 1.686 39.181 38.000 -0.843 0.000 1.266 262 I HN 0.688 nan 8.210 nan 0.000 0.434 263 A N 7.267 129.876 122.820 -0.351 0.000 2.249 263 A HA 0.644 4.964 4.320 0.000 0.000 0.314 263 A C -1.257 176.211 177.584 -0.193 0.000 1.290 263 A CA -0.287 51.638 52.037 -0.187 0.000 0.893 263 A CB 0.072 19.057 19.000 -0.026 0.000 1.165 263 A HN 0.527 nan 8.150 nan 0.000 0.530 264 Y N 2.124 122.398 120.300 -0.042 0.000 2.323 264 Y HA 0.551 5.101 4.550 0.000 0.000 0.331 264 Y C 0.305 176.229 175.900 0.041 0.000 1.092 264 Y CA 0.242 58.315 58.100 -0.045 0.000 1.150 264 Y CB 0.951 39.366 38.460 -0.074 0.000 1.200 264 Y HN 0.814 nan 8.280 nan 0.000 0.472 265 Y N -2.143 118.158 120.300 0.003 0.000 2.900 265 Y HA 0.369 4.919 4.550 0.000 0.000 0.322 265 Y C -1.317 174.562 175.900 -0.034 0.000 1.569 265 Y CA -1.804 56.233 58.100 -0.106 0.000 1.099 265 Y CB 0.339 38.615 38.460 -0.308 0.000 2.671 265 Y HN 0.245 nan 8.280 nan 0.000 0.375 266 D N 1.431 121.922 120.400 0.152 0.000 2.801 266 D HA 0.326 4.966 4.640 0.000 0.000 0.232 266 D C -0.764 175.484 176.300 -0.088 0.000 1.128 266 D CA 0.170 54.196 54.000 0.043 0.000 1.003 266 D CB 0.286 41.153 40.800 0.112 0.000 1.110 266 D HN 0.439 nan 8.370 nan 0.000 0.477 267 V N 1.684 121.374 119.914 -0.374 0.000 2.427 267 V HA 0.249 4.369 4.120 0.000 0.000 0.268 267 V C 0.144 176.120 176.094 -0.198 0.000 1.046 267 V CA -0.062 61.968 62.300 -0.450 0.000 0.970 267 V CB 0.879 32.315 31.823 -0.645 0.000 1.001 267 V HN 0.283 nan 8.190 nan 0.000 0.476 268 D N 3.553 123.821 120.400 -0.220 0.000 2.419 268 D HA 0.205 4.845 4.640 0.000 0.000 0.219 268 D C -0.402 175.815 176.300 -0.139 0.000 1.349 268 D CA -0.486 53.473 54.000 -0.068 0.000 0.964 268 D CB 0.808 41.588 40.800 -0.033 0.000 1.463 268 D HN 0.379 nan 8.370 nan 0.000 0.573 269 Y N 1.719 122.033 120.300 0.023 0.000 2.502 269 Y HA 0.194 4.744 4.550 0.000 0.000 0.295 269 Y C 1.813 177.701 175.900 -0.020 0.000 1.193 269 Y CA 0.447 58.552 58.100 0.008 0.000 1.295 269 Y CB 0.540 38.988 38.460 -0.021 0.000 1.059 269 Y HN 0.422 nan 8.280 nan 0.000 0.514 270 E N -0.057 120.189 120.200 0.077 0.000 2.094 270 E HA -0.000 4.350 4.350 0.000 0.000 0.193 270 E C 1.293 177.907 176.600 0.023 0.000 0.950 270 E CA 0.532 56.957 56.400 0.042 0.000 0.842 270 E CB 0.116 29.833 29.700 0.029 0.000 0.816 270 E HN 0.327 nan 8.360 nan 0.000 0.465 271 K N 0.271 120.676 120.400 0.008 0.000 2.358 271 K HA 0.120 4.440 4.320 0.000 0.000 0.197 271 K C 0.517 177.110 176.600 -0.012 0.000 1.025 271 K CA 0.106 56.393 56.287 0.000 0.000 1.104 271 K CB 0.426 32.926 32.500 0.001 0.000 0.855 271 K HN -0.090 nan 8.250 nan 0.000 0.531 272 N N 0.277 118.956 118.700 -0.035 0.000 2.622 272 N HA 0.185 4.925 4.740 0.000 0.000 0.293 272 N C 0.146 175.581 175.510 -0.125 0.000 1.788 272 N CA -0.016 53.002 53.050 -0.053 0.000 0.860 272 N CB 0.595 39.061 38.487 -0.035 0.000 1.388 272 N HN 0.034 nan 8.380 nan 0.000 0.496 273 A N 0.395 123.157 122.820 -0.096 0.000 1.972 273 A HA -0.116 4.205 4.320 0.000 0.000 0.219 273 A C 2.077 179.625 177.584 -0.061 0.000 1.169 273 A CA 1.274 53.239 52.037 -0.120 0.000 0.635 273 A CB -0.222 18.842 19.000 0.106 0.000 0.810 273 A HN 0.435 nan 8.150 nan 0.000 0.446 274 K N -0.785 119.609 120.400 -0.011 0.000 2.001 274 K HA -0.072 4.248 4.320 0.000 0.000 0.208 274 K C 2.109 178.717 176.600 0.013 0.000 1.048 274 K CA 1.255 57.552 56.287 0.017 0.000 0.932 274 K CB -0.516 31.985 32.500 0.002 0.000 0.715 274 K HN 0.383 nan 8.250 nan 0.000 0.437 275 G N 0.105 108.898 108.800 -0.013 0.000 2.418 275 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 275 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 275 G C 1.483 176.479 174.900 0.159 0.000 1.158 275 G CA 1.099 46.214 45.100 0.025 0.000 0.771 275 G HN 0.303 nan 8.290 nan 0.000 0.545 276 S N 1.364 117.098 115.700 0.057 0.000 2.359 276 S HA -0.194 4.276 4.470 0.000 0.000 0.222 276 S C 2.320 177.025 174.600 0.176 0.000 1.038 276 S CA 1.424 59.645 58.200 0.035 0.000 1.051 276 S CB -0.404 62.301 63.200 -0.825 0.000 0.944 276 S HN 0.438 nan 8.310 nan 0.000 0.433 277 N N 0.402 119.174 118.700 0.120 0.000 2.166 277 N HA -0.121 4.619 4.740 0.000 0.000 0.186 277 N C 1.519 177.094 175.510 0.109 0.000 1.019 277 N CA 1.196 54.365 53.050 0.199 0.000 0.856 277 N CB -0.622 37.983 38.487 0.197 0.000 0.993 277 N HN 0.517 nan 8.380 nan 0.000 0.426 278 Y N 0.307 120.551 120.300 -0.093 0.000 2.069 278 Y HA -0.277 4.273 4.550 0.000 0.000 0.278 278 Y C 2.036 177.723 175.900 -0.356 0.000 1.175 278 Y CA 1.955 59.878 58.100 -0.296 0.000 1.134 278 Y CB -0.623 37.519 38.460 -0.530 0.000 0.965 278 Y HN 0.085 nan 8.280 nan 0.000 0.498 279 W N -0.094 121.181 121.300 -0.042 0.000 2.443 279 W HA -0.029 4.631 4.660 0.000 0.000 0.296 279 W C 2.801 179.172 176.519 -0.246 0.000 1.202 279 W CA 0.976 58.110 57.345 -0.352 0.000 1.312 279 W CB -0.432 28.430 29.460 -0.996 0.000 1.120 279 W HN -0.129 nan 8.180 nan 0.000 0.536 280 R N 0.982 121.599 120.500 0.196 0.000 2.105 280 R HA -0.185 4.155 4.340 0.000 0.000 0.239 280 R C 1.777 178.105 176.300 0.047 0.000 1.135 280 R CA 1.848 58.058 56.100 0.184 0.000 0.967 280 R CB -0.499 29.960 30.300 0.266 0.000 0.861 280 R HN 0.119 nan 8.270 nan 0.000 0.442 281 N N 0.497 119.207 118.700 0.016 0.000 2.244 281 N HA -0.134 4.606 4.740 0.000 0.000 0.183 281 N C 1.608 177.015 175.510 -0.172 0.000 1.016 281 N CA 1.214 54.240 53.050 -0.040 0.000 0.866 281 N CB -0.112 38.416 38.487 0.068 0.000 0.980 281 N HN 0.342 nan 8.380 nan 0.000 0.430 282 R N 0.230 120.672 120.500 -0.097 0.000 2.119 282 R HA 0.066 4.406 4.340 0.000 0.000 0.222 282 R C 2.164 178.505 176.300 0.069 0.000 1.088 282 R CA 0.429 56.526 56.100 -0.006 0.000 0.984 282 R CB -0.101 30.276 30.300 0.129 0.000 0.884 282 R HN 0.003 nan 8.270 nan 0.000 0.447 283 V N 1.283 121.255 119.914 0.096 0.000 2.270 283 V HA -0.245 3.875 4.120 0.000 0.000 0.245 283 V C 2.258 178.272 176.094 -0.134 0.000 1.043 283 V CA 1.800 64.160 62.300 0.101 0.000 1.014 283 V CB -0.348 31.543 31.823 0.112 0.000 0.645 283 V HN 0.298 nan 8.190 nan 0.000 0.447 284 M N -1.019 118.422 119.600 -0.265 0.000 2.213 284 M HA -0.228 4.252 4.480 0.000 0.000 0.263 284 M C 2.265 178.191 176.300 -0.624 0.000 1.062 284 M CA 1.914 56.935 55.300 -0.465 0.000 1.105 284 M CB -0.472 31.823 32.600 -0.509 0.000 1.385 284 M HN 0.356 nan 8.290 nan 0.000 0.417 285 M N 0.270 119.481 119.600 -0.649 0.000 2.080 285 M HA -0.210 4.270 4.480 0.000 0.000 0.260 285 M C 1.819 178.007 176.300 -0.187 0.000 1.068 285 M CA 1.722 56.736 55.300 -0.477 0.000 1.109 285 M CB 0.007 32.462 32.600 -0.242 0.000 1.342 285 M HN 0.104 nan 8.290 nan 0.000 0.405 286 V N 0.345 120.198 119.914 -0.102 0.000 2.346 286 V HA -0.124 3.996 4.120 0.000 0.000 0.244 286 V C 2.669 178.821 176.094 0.097 0.000 1.037 286 V CA 1.525 63.866 62.300 0.068 0.000 1.029 286 V CB -1.518 30.392 31.823 0.146 0.000 0.663 286 V HN 0.624 nan 8.190 nan 0.000 0.454 287 A N 0.250 122.945 122.820 -0.208 0.000 1.884 287 A HA -0.355 3.965 4.320 0.000 0.000 0.219 287 A C 2.325 179.790 177.584 -0.198 0.000 1.197 287 A CA 2.663 54.363 52.037 -0.562 0.000 0.637 287 A CB -0.658 17.525 19.000 -1.363 0.000 0.827 287 A HN 0.513 nan 8.150 nan 0.000 0.450 288 K N -0.218 120.074 120.400 -0.180 0.000 2.044 288 K HA -0.236 4.084 4.320 0.000 0.000 0.210 288 K C 2.096 178.701 176.600 0.008 0.000 1.049 288 K CA 1.984 58.238 56.287 -0.055 0.000 0.927 288 K CB -0.194 32.294 32.500 -0.019 0.000 0.713 288 K HN 0.549 nan 8.250 nan 0.000 0.443 289 K N -0.298 120.103 120.400 0.002 0.000 2.001 289 K HA -0.175 4.145 4.320 0.000 0.000 0.214 289 K C 2.088 178.642 176.600 -0.077 0.000 1.050 289 K CA 2.101 58.345 56.287 -0.072 0.000 0.934 289 K CB -0.374 32.026 32.500 -0.167 0.000 0.718 289 K HN 0.107 nan 8.250 nan 0.000 0.443 290 F N 0.886 120.869 119.950 0.055 0.000 2.171 290 F HA -0.180 4.347 4.527 0.000 0.000 0.300 290 F C 2.177 178.017 175.800 0.067 0.000 1.090 290 F CA 0.650 58.728 58.000 0.131 0.000 1.293 290 F CB -0.302 38.829 39.000 0.218 0.000 1.013 290 F HN -0.053 nan 8.300 nan 0.000 0.486 291 L N 0.096 121.466 121.223 0.246 0.000 2.027 291 L HA -0.199 4.141 4.340 0.000 0.000 0.206 291 L C 1.995 178.900 176.870 0.058 0.000 1.074 291 L CA 1.770 56.707 54.840 0.163 0.000 0.745 291 L CB -1.026 41.115 42.059 0.136 0.000 0.898 291 L HN 0.044 nan 8.230 nan 0.000 0.433 292 D N -0.614 119.800 120.400 0.024 0.000 2.178 292 D HA -0.091 4.549 4.640 0.000 0.000 0.202 292 D C 1.993 178.257 176.300 -0.061 0.000 0.974 292 D CA 1.268 55.260 54.000 -0.013 0.000 0.841 292 D CB 0.025 40.816 40.800 -0.015 0.000 0.953 292 D HN 0.341 nan 8.370 nan 0.000 0.478 293 A N -0.197 122.564 122.820 -0.099 0.000 2.239 293 A HA 0.322 4.642 4.320 0.000 0.000 0.209 293 A C 1.877 179.292 177.584 -0.282 0.000 1.171 293 A CA 1.389 53.310 52.037 -0.194 0.000 0.768 293 A CB -0.236 18.616 19.000 -0.246 0.000 0.790 293 A HN 0.297 nan 8.150 nan 0.000 0.478 294 G N -1.868 106.817 108.800 -0.192 0.000 2.232 294 G HA2 -0.221 3.740 3.960 0.000 0.000 0.226 294 G HA3 -0.221 3.740 3.960 0.000 0.000 0.226 294 G C 0.257 175.047 174.900 -0.183 0.000 0.996 294 G CA 0.134 45.124 45.100 -0.183 0.000 0.626 294 G HN 0.633 nan 8.290 nan 0.000 0.509 295 H N 1.233 120.209 119.070 -0.157 0.000 2.998 295 H HA 0.332 4.888 4.556 0.000 0.000 0.353 295 H C 0.340 175.643 175.328 -0.042 0.000 1.099 295 H CA 0.548 56.408 56.048 -0.314 0.000 1.393 295 H CB 0.597 29.768 29.762 -0.984 0.000 1.343 295 H HN 0.117 nan 8.280 nan 0.000 0.609 296 K N 2.435 122.982 120.400 0.246 0.000 2.307 296 K HA 0.477 4.798 4.320 0.000 0.000 0.263 296 K C -0.678 176.155 176.600 0.388 0.000 0.973 296 K CA -0.852 55.602 56.287 0.278 0.000 0.846 296 K CB 1.686 34.301 32.500 0.193 0.000 1.100 296 K HN 0.408 nan 8.250 nan 0.000 0.438 297 L N 2.048 123.447 121.223 0.293 0.000 2.765 297 L HA 0.287 4.627 4.340 0.000 0.000 0.254 297 L C -1.723 175.130 176.870 -0.027 0.000 0.939 297 L CA -0.308 54.590 54.840 0.097 0.000 0.949 297 L CB 1.686 43.776 42.059 0.053 0.000 1.521 297 L HN 0.503 nan 8.230 nan 0.000 0.434 298 N N 2.820 121.424 118.700 -0.160 0.000 2.492 298 N HA 0.670 5.410 4.740 0.000 0.000 0.289 298 N C -1.402 173.905 175.510 -0.339 0.000 1.133 298 N CA -0.051 52.960 53.050 -0.066 0.000 0.961 298 N CB 1.298 39.778 38.487 -0.011 0.000 1.186 298 N HN 0.391 nan 8.380 nan 0.000 0.493 299 F N 0.086 120.031 119.950 -0.008 0.000 2.593 299 F HA 0.748 5.275 4.527 0.000 0.000 0.320 299 F C 0.122 175.877 175.800 -0.075 0.000 1.060 299 F CA -0.773 57.201 58.000 -0.043 0.000 0.940 299 F CB 2.008 41.003 39.000 -0.008 0.000 1.268 299 F HN 0.425 nan 8.300 nan 0.000 0.475 300 A N 0.656 123.518 122.820 0.069 0.000 2.599 300 A HA 0.677 4.997 4.320 0.000 0.000 0.294 300 A C -1.698 175.845 177.584 -0.067 0.000 1.055 300 A CA -0.760 51.260 52.037 -0.028 0.000 0.683 300 A CB 1.068 19.981 19.000 -0.146 0.000 1.278 300 A HN 1.113 nan 8.150 nan 0.000 0.412 301 V N -1.177 118.727 119.914 -0.018 0.000 2.667 301 V HA 1.027 5.148 4.120 0.000 0.000 0.308 301 V C 0.074 176.130 176.094 -0.064 0.000 1.048 301 V CA -0.094 62.177 62.300 -0.048 0.000 0.928 301 V CB 1.093 32.961 31.823 0.075 0.000 1.004 301 V HN 2.516 nan 8.190 nan 0.000 0.444 302 A N 2.267 124.981 122.820 -0.176 0.000 2.594 302 A HA 0.761 5.082 4.320 0.000 0.000 0.295 302 A C -0.268 177.364 177.584 0.080 0.000 1.071 302 A CA -0.172 51.897 52.037 0.054 0.000 0.685 302 A CB 1.600 20.596 19.000 -0.006 0.000 1.285 302 A HN 1.563 nan 8.150 nan 0.000 0.405 303 S N 0.489 116.333 115.700 0.240 0.000 2.515 303 S HA 0.066 4.536 4.470 0.000 0.000 0.285 303 S C 1.391 176.123 174.600 0.219 0.000 1.265 303 S CA 0.040 58.318 58.200 0.129 0.000 1.079 303 S CB 0.044 63.311 63.200 0.111 0.000 0.877 303 S HN 0.765 nan 8.310 nan 0.000 0.493 304 R N 4.047 124.620 120.500 0.122 0.000 2.159 304 R HA -0.101 4.239 4.340 0.000 0.000 0.237 304 R C 1.530 177.860 176.300 0.049 0.000 1.131 304 R CA 1.612 57.769 56.100 0.095 0.000 0.982 304 R CB -0.055 30.269 30.300 0.039 0.000 0.868 304 R HN 0.660 nan 8.270 nan 0.000 0.453 305 K N -1.088 119.335 120.400 0.038 0.000 2.078 305 K HA 0.036 4.356 4.320 0.000 0.000 0.203 305 K C 1.954 178.546 176.600 -0.014 0.000 1.043 305 K CA 1.562 57.854 56.287 0.009 0.000 0.960 305 K CB 0.002 32.499 32.500 -0.006 0.000 0.761 305 K HN 0.112 nan 8.250 nan 0.000 0.448 306 T N 0.800 115.311 114.554 -0.073 0.000 2.849 306 T HA -0.107 4.243 4.350 0.000 0.000 0.270 306 T C 0.849 175.309 174.700 -0.400 0.000 1.066 306 T CA 1.224 63.153 62.100 -0.286 0.000 1.130 306 T CB -0.124 68.468 68.868 -0.461 0.000 0.864 306 T HN 0.056 nan 8.240 nan 0.000 0.481 307 F N 0.966 120.986 119.950 0.118 0.000 2.735 307 F HA 0.307 4.834 4.527 0.000 0.000 0.304 307 F C 1.972 177.692 175.800 -0.134 0.000 1.119 307 F CA -0.897 57.112 58.000 0.015 0.000 1.280 307 F CB -0.238 38.798 39.000 0.061 0.000 0.994 307 F HN 0.076 nan 8.300 nan 0.000 0.520 308 S N -0.190 115.570 115.700 0.101 0.000 2.402 308 S HA -0.298 4.172 4.470 0.000 0.000 0.233 308 S C 2.070 176.678 174.600 0.014 0.000 1.030 308 S CA 1.890 60.097 58.200 0.013 0.000 1.003 308 S CB -0.927 62.292 63.200 0.032 0.000 0.813 308 S HN 0.639 nan 8.310 nan 0.000 0.477 309 H N 0.928 120.002 119.070 0.008 0.000 2.521 309 H HA 0.179 4.735 4.556 0.000 0.000 0.286 309 H C 1.392 176.723 175.328 0.005 0.000 1.034 309 H CA 1.328 57.379 56.048 0.005 0.000 1.278 309 H CB -0.503 29.269 29.762 0.017 0.000 1.386 309 H HN 0.607 nan 8.280 nan 0.000 0.567 310 E N 0.449 120.411 120.200 -0.397 0.000 2.340 310 E HA 0.039 4.389 4.350 0.000 0.000 0.194 310 E C 1.985 178.477 176.600 -0.180 0.000 0.996 310 E CA -0.272 55.964 56.400 -0.274 0.000 0.869 310 E CB 0.371 29.942 29.700 -0.215 0.000 0.835 310 E HN 0.189 nan 8.360 nan 0.000 0.493 311 L N 1.342 122.428 121.223 -0.228 0.000 2.187 311 L HA -0.177 4.163 4.340 0.000 0.000 0.213 311 L C 2.565 179.366 176.870 -0.114 0.000 1.100 311 L CA 1.841 56.556 54.840 -0.209 0.000 0.765 311 L CB -1.510 40.394 42.059 -0.257 0.000 0.904 311 L HN 0.203 nan 8.230 nan 0.000 0.437 312 S N -1.033 114.598 115.700 -0.114 0.000 2.428 312 S HA -0.140 4.330 4.470 0.000 0.000 0.230 312 S C 1.386 175.904 174.600 -0.137 0.000 1.014 312 S CA 0.859 59.003 58.200 -0.093 0.000 0.957 312 S CB -0.291 62.877 63.200 -0.053 0.000 0.784 312 S HN 0.374 nan 8.310 nan 0.000 0.499 313 D N 0.899 121.144 120.400 -0.259 0.000 2.309 313 D HA 0.011 4.651 4.640 0.000 0.000 0.212 313 D C 0.537 176.487 176.300 -0.583 0.000 0.968 313 D CA 0.790 54.539 54.000 -0.418 0.000 0.882 313 D CB -0.355 40.065 40.800 -0.634 0.000 0.918 313 D HN 0.575 nan 8.370 nan 0.000 0.503 314 F N -0.655 119.131 119.950 -0.274 0.000 2.661 314 F HA 0.338 4.865 4.527 0.000 0.000 0.306 314 F C 1.621 176.802 175.800 -1.032 0.000 1.094 314 F CA -0.279 57.361 58.000 -0.601 0.000 1.254 314 F CB 0.317 39.099 39.000 -0.364 0.000 1.040 314 F HN -0.072 nan 8.300 nan 0.000 0.562 315 G N 1.872 110.383 108.800 -0.481 0.000 2.323 315 G HA2 -0.301 3.659 3.960 0.000 0.000 0.292 315 G HA3 -0.301 3.659 3.960 0.000 0.000 0.292 315 G C -0.180 174.598 174.900 -0.204 0.000 1.040 315 G CA -0.069 44.863 45.100 -0.279 0.000 0.942 315 G HN 0.322 nan 8.290 nan 0.000 0.506 316 L N -0.500 120.628 121.223 -0.158 0.000 2.295 316 L HA 0.565 4.905 4.340 0.000 0.000 0.285 316 L C 0.361 177.172 176.870 -0.099 0.000 1.035 316 L CA -1.061 53.702 54.840 -0.128 0.000 0.806 316 L CB 1.595 43.567 42.059 -0.145 0.000 1.214 316 L HN 0.096 nan 8.230 nan 0.000 0.426 317 E N 1.513 121.667 120.200 -0.077 0.000 2.229 317 E HA 0.112 4.462 4.350 0.000 0.000 0.283 317 E C -0.262 176.300 176.600 -0.065 0.000 1.030 317 E CA -0.119 56.247 56.400 -0.058 0.000 0.836 317 E CB 0.977 30.653 29.700 -0.039 0.000 1.068 317 E HN 0.425 nan 8.360 nan 0.000 0.401 318 S N 2.569 118.233 115.700 -0.059 0.000 3.729 318 S HA 0.274 4.744 4.470 0.000 0.000 0.235 318 S C -0.032 174.546 174.600 -0.035 0.000 1.367 318 S CA -0.820 57.347 58.200 -0.055 0.000 0.907 318 S CB 0.001 63.168 63.200 -0.054 0.000 1.471 318 S HN 0.291 nan 8.310 nan 0.000 0.476 319 T N 2.491 117.025 114.554 -0.034 0.000 2.909 319 T HA 0.515 4.865 4.350 0.000 0.000 0.286 319 T C 1.335 176.023 174.700 -0.020 0.000 1.002 319 T CA -0.301 61.785 62.100 -0.024 0.000 1.074 319 T CB 1.321 70.175 68.868 -0.024 0.000 0.984 319 T HN 0.676 nan 8.240 nan 0.000 0.495 320 A N 2.023 124.835 122.820 -0.012 0.000 2.263 320 A HA 0.204 4.524 4.320 0.000 0.000 0.205 320 A C 2.278 179.859 177.584 -0.005 0.000 1.226 320 A CA 0.821 52.855 52.037 -0.005 0.000 0.810 320 A CB -1.143 17.856 19.000 -0.002 0.000 0.784 320 A HN 0.994 nan 8.150 nan 0.000 0.486 321 G N -0.610 108.182 108.800 -0.014 0.000 2.550 321 G HA2 -0.289 3.671 3.960 0.000 0.000 0.222 321 G HA3 -0.289 3.671 3.960 0.000 0.000 0.222 321 G C 0.853 175.743 174.900 -0.016 0.000 1.113 321 G CA 1.360 46.450 45.100 -0.017 0.000 0.748 321 G HN 0.735 nan 8.290 nan 0.000 0.585 322 E N -1.766 118.421 120.200 -0.023 0.000 4.756 322 E HA -0.245 4.105 4.350 0.000 0.000 0.242 322 E C 0.088 176.591 176.600 -0.161 0.000 0.834 322 E CA 0.996 57.389 56.400 -0.011 0.000 2.024 322 E CB -1.639 28.095 29.700 0.056 0.000 1.768 322 E HN 0.407 nan 8.360 nan 0.000 0.481 323 I N 4.310 124.756 120.570 -0.206 0.000 2.618 323 I HA 0.109 4.279 4.170 0.000 0.000 0.284 323 I C -1.710 174.069 176.117 -0.564 0.000 1.146 323 I CA -1.071 59.946 61.300 -0.473 0.000 1.425 323 I CB -0.135 37.723 38.000 -0.236 0.000 1.383 323 I HN -0.022 nan 8.210 nan 0.000 0.562 324 P HA 0.192 nan 4.420 nan 0.000 0.274 324 P C -0.929 176.158 177.300 -0.355 0.000 1.231 324 P CA -0.239 62.456 63.100 -0.674 0.000 0.790 324 P CB 1.141 32.144 31.700 -1.162 0.000 0.951 325 V N -0.012 119.809 119.914 -0.156 0.000 2.604 325 V HA 0.596 4.716 4.120 0.000 0.000 0.305 325 V C -0.288 175.767 176.094 -0.066 0.000 1.043 325 V CA -0.915 61.330 62.300 -0.091 0.000 0.888 325 V CB 1.737 33.516 31.823 -0.073 0.000 0.995 325 V HN 0.246 nan 8.190 nan 0.000 0.429 326 V N 3.073 122.899 119.914 -0.146 0.000 2.581 326 V HA 0.994 5.114 4.120 0.000 0.000 0.303 326 V C 0.377 176.247 176.094 -0.375 0.000 1.041 326 V CA 0.134 62.299 62.300 -0.226 0.000 0.907 326 V CB 1.503 33.193 31.823 -0.222 0.000 0.994 326 V HN 1.536 nan 8.190 nan 0.000 0.442 327 A N 4.625 127.212 122.820 -0.388 0.000 2.540 327 A HA 0.821 5.141 4.320 0.000 0.000 0.297 327 A C -1.311 176.018 177.584 -0.424 0.000 1.056 327 A CA -0.433 51.302 52.037 -0.505 0.000 0.700 327 A CB 1.137 19.498 19.000 -1.065 0.000 1.280 327 A HN 0.686 nan 8.150 nan 0.000 0.398 328 I N 1.492 121.981 120.570 -0.135 0.000 2.412 328 I HA 0.579 4.749 4.170 0.000 0.000 0.296 328 I C 0.461 176.636 176.117 0.096 0.000 0.987 328 I CA -0.528 60.711 61.300 -0.102 0.000 1.180 328 I CB 1.797 39.668 38.000 -0.216 0.000 1.340 328 I HN 0.703 nan 8.210 nan 0.000 0.455 329 R N 4.559 125.108 120.500 0.083 0.000 2.435 329 R HA 0.352 4.692 4.340 0.000 0.000 0.308 329 R C -0.414 175.945 176.300 0.098 0.000 0.975 329 R CA -0.432 55.774 56.100 0.176 0.000 0.867 329 R CB 1.354 31.796 30.300 0.236 0.000 1.171 329 R HN 0.853 nan 8.270 nan 0.000 0.470 330 T N 0.927 115.567 114.554 0.143 0.000 2.802 330 T HA 0.159 4.509 4.350 0.000 0.000 0.305 330 T C 1.561 176.312 174.700 0.084 0.000 1.053 330 T CA 0.008 62.193 62.100 0.142 0.000 1.058 330 T CB 1.463 70.463 68.868 0.220 0.000 0.988 330 T HN 0.612 nan 8.240 nan 0.000 0.539 331 A N 1.838 124.703 122.820 0.074 0.000 1.940 331 A HA -0.095 4.225 4.320 0.000 0.000 0.219 331 A C 2.387 179.998 177.584 0.046 0.000 1.176 331 A CA 1.232 53.301 52.037 0.053 0.000 0.631 331 A CB -0.668 18.365 19.000 0.054 0.000 0.814 331 A HN 0.830 nan 8.150 nan 0.000 0.446 332 K N -1.631 118.802 120.400 0.055 0.000 1.969 332 K HA -0.062 4.258 4.320 0.000 0.000 0.216 332 K C 1.572 178.186 176.600 0.022 0.000 1.048 332 K CA 1.706 58.017 56.287 0.040 0.000 0.948 332 K CB -0.651 31.880 32.500 0.051 0.000 0.726 332 K HN 0.730 nan 8.250 nan 0.000 0.442 333 G N -0.011 108.803 108.800 0.023 0.000 3.987 333 G HA2 -0.096 3.864 3.960 0.000 0.000 0.220 333 G HA3 -0.096 3.864 3.960 0.000 0.000 0.220 333 G C -0.451 174.430 174.900 -0.032 0.000 0.871 333 G CA -0.506 44.590 45.100 -0.007 0.000 0.881 333 G HN 0.057 nan 8.290 nan 0.000 0.674 334 E N 1.371 121.558 120.200 -0.022 0.000 2.481 334 E HA 0.184 4.534 4.350 0.000 0.000 0.263 334 E C -0.140 176.330 176.600 -0.217 0.000 0.992 334 E CA 0.676 56.987 56.400 -0.147 0.000 0.938 334 E CB 0.708 30.391 29.700 -0.028 0.000 0.933 334 E HN 0.382 nan 8.360 nan 0.000 0.453 335 K N 2.786 122.945 120.400 -0.402 0.000 2.413 335 K HA 0.413 4.733 4.320 0.000 0.000 0.257 335 K C -0.830 175.528 176.600 -0.402 0.000 0.946 335 K CA -0.537 55.661 56.287 -0.148 0.000 0.823 335 K CB 1.027 33.571 32.500 0.074 0.000 1.109 335 K HN 0.225 nan 8.250 nan 0.000 0.427 336 F N 1.366 121.469 119.950 0.256 0.000 2.493 336 F HA 0.340 4.867 4.527 0.000 0.000 0.329 336 F C -0.139 175.807 175.800 0.245 0.000 1.126 336 F CA -1.039 57.114 58.000 0.256 0.000 0.937 336 F CB 1.790 40.903 39.000 0.189 0.000 1.146 336 F HN 0.037 nan 8.300 nan 0.000 0.442 337 V N 4.618 124.736 119.914 0.340 0.000 2.409 337 V HA 0.306 4.426 4.120 0.000 0.000 0.291 337 V C 0.127 176.147 176.094 -0.124 0.000 1.020 337 V CA -0.937 61.377 62.300 0.024 0.000 0.848 337 V CB 1.768 33.558 31.823 -0.054 0.000 0.990 337 V HN 0.844 nan 8.190 nan 0.000 0.430 338 M N 4.126 123.311 119.600 -0.692 0.000 2.269 338 M HA 0.089 4.569 4.480 0.000 0.000 0.350 338 M C 1.000 177.126 176.300 -0.290 0.000 1.429 338 M CA 0.364 55.161 55.300 -0.838 0.000 1.063 338 M CB 0.566 32.476 32.600 -1.150 0.000 1.841 338 M HN 0.696 nan 8.290 nan 0.000 0.455 339 Q N 2.868 122.600 119.800 -0.113 0.000 2.200 339 Q HA 0.071 4.411 4.340 0.000 0.000 0.197 339 Q C 0.067 176.042 176.000 -0.042 0.000 0.953 339 Q CA 0.774 56.555 55.803 -0.038 0.000 0.851 339 Q CB -0.099 28.659 28.738 0.033 0.000 0.938 339 Q HN 0.755 nan 8.270 nan 0.000 0.488 340 E N 1.898 122.077 120.200 -0.035 0.000 2.442 340 E HA -0.043 4.307 4.350 0.000 0.000 0.262 340 E C -0.280 176.291 176.600 -0.047 0.000 1.004 340 E CA 0.001 56.385 56.400 -0.026 0.000 0.928 340 E CB 0.580 30.272 29.700 -0.013 0.000 0.937 340 E HN 0.080 nan 8.360 nan 0.000 0.446 341 E N 2.976 123.163 120.200 -0.021 0.000 2.404 341 E HA -0.024 4.326 4.350 0.000 0.000 0.261 341 E C -0.845 175.761 176.600 0.010 0.000 1.074 341 E CA -0.397 56.002 56.400 -0.002 0.000 0.917 341 E CB 0.481 30.191 29.700 0.016 0.000 0.965 341 E HN 0.377 nan 8.360 nan 0.000 0.433 342 F N 3.211 123.102 119.950 -0.100 0.000 2.502 342 F HA 0.024 4.551 4.527 0.000 0.000 0.371 342 F C 0.173 175.983 175.800 0.017 0.000 1.083 342 F CA -0.115 57.834 58.000 -0.084 0.000 1.174 342 F CB 0.392 39.265 39.000 -0.211 0.000 1.096 342 F HN 0.297 nan 8.300 nan 0.000 0.545 343 S N 5.599 121.206 115.700 -0.154 0.000 2.537 343 S HA 0.336 4.806 4.470 0.000 0.000 0.275 343 S C 0.843 175.547 174.600 0.174 0.000 1.272 343 S CA -0.919 57.298 58.200 0.029 0.000 1.050 343 S CB 1.434 64.602 63.200 -0.052 0.000 0.961 343 S HN 0.821 nan 8.310 nan 0.000 0.496 344 R N 1.215 121.912 120.500 0.328 0.000 2.357 344 R HA -0.020 4.320 4.340 0.000 0.000 0.202 344 R C 0.067 176.455 176.300 0.147 0.000 1.047 344 R CA 0.957 57.270 56.100 0.354 0.000 1.034 344 R CB -0.331 30.142 30.300 0.288 0.000 0.875 344 R HN 0.700 nan 8.270 nan 0.000 0.473 345 D N -0.994 119.452 120.400 0.077 0.000 2.262 345 D HA 0.079 4.719 4.640 0.000 0.000 0.212 345 D C 1.388 177.681 176.300 -0.011 0.000 0.964 345 D CA 1.139 55.152 54.000 0.022 0.000 0.875 345 D CB 0.294 41.099 40.800 0.009 0.000 0.996 345 D HN 0.257 nan 8.370 nan 0.000 0.497 346 G N 0.381 109.129 108.800 -0.086 0.000 2.213 346 G HA2 -0.368 3.592 3.960 0.000 0.000 0.236 346 G HA3 -0.368 3.592 3.960 0.000 0.000 0.236 346 G C 1.188 176.020 174.900 -0.113 0.000 0.991 346 G CA 0.523 45.539 45.100 -0.141 0.000 0.629 346 G HN 0.309 nan 8.290 nan 0.000 0.517 347 K N 0.719 121.077 120.400 -0.069 0.000 2.097 347 K HA 0.222 4.542 4.320 0.000 0.000 0.206 347 K C 2.973 179.552 176.600 -0.035 0.000 1.049 347 K CA 1.567 57.841 56.287 -0.021 0.000 0.933 347 K CB -0.245 32.250 32.500 -0.008 0.000 0.717 347 K HN 0.557 nan 8.250 nan 0.000 0.442 348 A N 1.613 124.364 122.820 -0.115 0.000 1.858 348 A HA -0.165 4.155 4.320 0.000 0.000 0.216 348 A C 2.144 179.665 177.584 -0.104 0.000 1.190 348 A CA 1.316 53.282 52.037 -0.118 0.000 0.617 348 A CB -0.608 18.275 19.000 -0.196 0.000 0.827 348 A HN 0.254 nan 8.150 nan 0.000 0.443 349 L N 0.110 121.185 121.223 -0.247 0.000 2.131 349 L HA -0.117 4.223 4.340 0.000 0.000 0.210 349 L C 2.163 179.082 176.870 0.082 0.000 1.092 349 L CA 2.633 57.408 54.840 -0.108 0.000 0.759 349 L CB -0.614 41.313 42.059 -0.220 0.000 0.903 349 L HN 0.616 nan 8.230 nan 0.000 0.435 350 E N -0.823 119.441 120.200 0.106 0.000 2.150 350 E HA -0.245 4.105 4.350 0.000 0.000 0.193 350 E C 2.366 179.132 176.600 0.278 0.000 0.985 350 E CA 0.754 57.333 56.400 0.298 0.000 0.814 350 E CB -0.036 29.819 29.700 0.259 0.000 0.752 350 E HN 0.467 nan 8.360 nan 0.000 0.466 351 R N -0.505 120.093 120.500 0.162 0.000 2.066 351 R HA -0.134 4.206 4.340 0.000 0.000 0.232 351 R C 2.245 178.622 176.300 0.129 0.000 1.131 351 R CA 1.507 57.691 56.100 0.139 0.000 0.955 351 R CB -0.397 29.962 30.300 0.098 0.000 0.851 351 R HN 0.233 nan 8.270 nan 0.000 0.432 352 F N 1.200 121.135 119.950 -0.025 0.000 2.161 352 F HA -0.186 4.341 4.527 0.000 0.000 0.300 352 F C 1.625 177.356 175.800 -0.115 0.000 1.089 352 F CA 1.491 59.453 58.000 -0.063 0.000 1.282 352 F CB -0.203 38.746 39.000 -0.084 0.000 1.010 352 F HN -0.006 nan 8.300 nan 0.000 0.485 353 L N -0.386 120.669 121.223 -0.281 0.000 2.072 353 L HA -0.179 4.161 4.340 0.000 0.000 0.205 353 L C 2.685 179.372 176.870 -0.304 0.000 1.079 353 L CA 0.846 55.344 54.840 -0.571 0.000 0.752 353 L CB -0.811 40.689 42.059 -0.932 0.000 0.906 353 L HN 0.135 nan 8.230 nan 0.000 0.436 354 Q N 0.226 120.043 119.800 0.029 0.000 2.002 354 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 354 Q C 1.914 177.923 176.000 0.015 0.000 0.988 354 Q CA 1.801 57.740 55.803 0.227 0.000 0.843 354 Q CB -0.398 28.491 28.738 0.251 0.000 0.908 354 Q HN 0.472 nan 8.270 nan 0.000 0.420 355 D N -0.478 119.883 120.400 -0.066 0.000 2.116 355 D HA -0.191 4.449 4.640 0.000 0.000 0.193 355 D C 1.827 177.959 176.300 -0.281 0.000 0.998 355 D CA 1.132 55.056 54.000 -0.127 0.000 0.836 355 D CB -0.480 40.266 40.800 -0.090 0.000 0.951 355 D HN 0.287 nan 8.370 nan 0.000 0.449 356 Y N 0.830 120.748 120.300 -0.636 0.000 2.081 356 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 356 Y C 2.078 177.543 175.900 -0.725 0.000 1.163 356 Y CA 1.573 59.132 58.100 -0.902 0.000 1.135 356 Y CB -0.746 36.937 38.460 -1.295 0.000 0.970 356 Y HN -0.136 nan 8.280 nan 0.000 0.498 357 F N 0.488 120.096 119.950 -0.570 0.000 2.365 357 F HA -0.103 4.424 4.527 0.000 0.000 0.300 357 F C 1.800 177.384 175.800 -0.361 0.000 1.090 357 F CA 1.435 59.096 58.000 -0.566 0.000 1.408 357 F CB -0.352 38.310 39.000 -0.564 0.000 1.060 357 F HN 0.110 nan 8.300 nan 0.000 0.534 358 D N -0.656 119.669 120.400 -0.125 0.000 2.339 358 D HA 0.142 4.782 4.640 0.000 0.000 0.217 358 D C 1.923 178.144 176.300 -0.132 0.000 1.050 358 D CA 0.860 54.815 54.000 -0.075 0.000 0.856 358 D CB -0.081 40.705 40.800 -0.023 0.000 0.922 358 D HN 0.267 nan 8.370 nan 0.000 0.518 359 G N 1.690 110.338 108.800 -0.253 0.000 2.198 359 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 359 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 359 G C 0.940 175.754 174.900 -0.144 0.000 1.025 359 G CA 0.292 45.253 45.100 -0.231 0.000 0.769 359 G HN 0.248 nan 8.290 nan 0.000 0.507 360 N N -0.745 117.871 118.700 -0.140 0.000 2.422 360 N HA 0.239 4.979 4.740 0.000 0.000 0.181 360 N C 1.010 176.504 175.510 -0.027 0.000 1.080 360 N CA 0.322 53.335 53.050 -0.062 0.000 0.893 360 N CB 0.096 38.558 38.487 -0.042 0.000 0.973 360 N HN 0.576 nan 8.380 nan 0.000 0.456 361 L N 0.747 121.930 121.223 -0.066 0.000 2.334 361 L HA 0.318 4.658 4.340 0.000 0.000 0.277 361 L C 0.279 177.284 176.870 0.226 0.000 1.075 361 L CA -0.758 54.125 54.840 0.071 0.000 0.804 361 L CB 0.891 42.977 42.059 0.045 0.000 1.174 361 L HN -0.150 nan 8.230 nan 0.000 0.438 362 K N 3.219 123.777 120.400 0.264 0.000 2.201 362 K HA 0.264 4.584 4.320 0.000 0.000 0.278 362 K C -0.223 176.563 176.600 0.310 0.000 1.027 362 K CA -0.495 55.942 56.287 0.251 0.000 0.909 362 K CB 1.274 33.862 32.500 0.147 0.000 1.062 362 K HN 0.561 nan 8.250 nan 0.000 0.465 363 R N 1.170 121.791 120.500 0.201 0.000 2.811 363 R HA 0.002 4.342 4.340 0.000 0.000 0.265 363 R C -0.186 176.097 176.300 -0.029 0.000 1.026 363 R CA -0.144 55.866 56.100 -0.149 0.000 1.142 363 R CB 0.033 30.146 30.300 -0.311 0.000 1.027 363 R HN 0.465 nan 8.270 nan 0.000 0.465 364 Y N 1.865 122.080 120.300 -0.142 0.000 2.316 364 Y HA 0.437 4.987 4.550 0.000 0.000 0.331 364 Y C -1.038 174.816 175.900 -0.078 0.000 1.083 364 Y CA -0.643 57.427 58.100 -0.050 0.000 1.206 364 Y CB 0.818 39.283 38.460 0.008 0.000 1.195 364 Y HN 0.459 nan 8.280 nan 0.000 0.497 365 L N 6.769 127.306 121.223 -1.145 0.000 2.436 365 L HA 0.387 4.727 4.340 0.000 0.000 0.268 365 L C -0.797 175.489 176.870 -0.972 0.000 0.974 365 L CA -1.142 53.169 54.840 -0.882 0.000 0.826 365 L CB 2.127 43.943 42.059 -0.405 0.000 1.291 365 L HN 0.559 nan 8.230 nan 0.000 0.406 366 K N 2.387 122.413 120.400 -0.623 0.000 2.379 366 K HA 0.423 4.743 4.320 0.000 0.000 0.284 366 K C -0.606 175.888 176.600 -0.176 0.000 1.044 366 K CA 0.232 56.365 56.287 -0.256 0.000 0.974 366 K CB 0.889 33.338 32.500 -0.084 0.000 0.962 366 K HN 0.552 nan 8.250 nan 0.000 0.474 367 S N 3.237 118.879 115.700 -0.097 0.000 2.535 367 S HA 0.181 4.651 4.470 0.000 0.000 0.272 367 S C -1.398 173.194 174.600 -0.014 0.000 1.149 367 S CA -0.917 57.248 58.200 -0.058 0.000 0.888 367 S CB 1.071 64.230 63.200 -0.069 0.000 1.110 367 S HN 0.713 nan 8.310 nan 0.000 0.463 368 E N 2.491 122.688 120.200 -0.004 0.000 2.371 368 E HA 0.310 4.660 4.350 0.000 0.000 0.257 368 E C -2.384 174.225 176.600 0.015 0.000 1.134 368 E CA -1.849 54.557 56.400 0.009 0.000 0.919 368 E CB 0.141 29.848 29.700 0.012 0.000 1.025 368 E HN 0.383 nan 8.360 nan 0.000 0.438 369 P HA 0.014 nan 4.420 nan 0.000 0.269 369 P C -0.448 176.865 177.300 0.021 0.000 1.209 369 P CA 0.190 63.303 63.100 0.021 0.000 0.776 369 P CB 0.372 32.084 31.700 0.022 0.000 0.876 370 I N 4.681 125.263 120.570 0.020 0.000 2.598 370 I HA 0.061 4.231 4.170 0.000 0.000 0.284 370 I C -1.302 174.826 176.117 0.017 0.000 1.140 370 I CA -1.505 59.807 61.300 0.020 0.000 1.420 370 I CB -0.018 37.994 38.000 0.019 0.000 1.387 370 I HN 0.284 nan 8.210 nan 0.000 0.553 371 P HA 0.017 nan 4.420 nan 0.000 0.266 371 P C 0.146 177.453 177.300 0.011 0.000 1.195 371 P CA -0.026 63.083 63.100 0.014 0.000 0.768 371 P CB 0.789 32.497 31.700 0.014 0.000 0.838 372 E N 1.074 121.280 120.200 0.010 0.000 2.058 372 E HA -0.092 4.258 4.350 0.000 0.000 0.194 372 E C 0.571 177.174 176.600 0.005 0.000 0.997 372 E CA 1.320 57.725 56.400 0.008 0.000 0.801 372 E CB -0.085 29.620 29.700 0.008 0.000 0.746 372 E HN 0.610 nan 8.360 nan 0.000 0.450 373 S N 0.660 116.362 115.700 0.004 0.000 2.519 373 S HA 0.421 4.891 4.470 0.000 0.000 0.309 373 S C -0.663 173.937 174.600 -0.001 0.000 1.100 373 S CA -0.980 57.220 58.200 0.000 0.000 1.059 373 S CB 1.629 64.829 63.200 -0.001 0.000 1.008 373 S HN 0.001 nan 8.310 nan 0.000 0.478 374 N N 2.277 120.975 118.700 -0.004 0.000 2.791 374 N HA 0.265 5.005 4.740 0.000 0.000 0.265 374 N C -2.017 173.486 175.510 -0.013 0.000 1.580 374 N CA -0.542 52.503 53.050 -0.007 0.000 0.809 374 N CB 0.566 39.050 38.487 -0.006 0.000 1.178 374 N HN 0.817 nan 8.380 nan 0.000 0.499 375 D N 0.297 120.689 120.400 -0.014 0.000 2.477 375 D HA 0.503 5.143 4.640 0.000 0.000 0.239 375 D C 1.165 177.451 176.300 -0.023 0.000 1.102 375 D CA -0.662 53.327 54.000 -0.018 0.000 0.901 375 D CB 0.593 41.384 40.800 -0.015 0.000 1.026 375 D HN 0.392 nan 8.370 nan 0.000 0.515 376 G N 3.483 112.266 108.800 -0.029 0.000 2.568 376 G HA2 -0.262 3.698 3.960 0.000 0.000 0.797 376 G HA3 -0.262 3.698 3.960 0.000 0.000 0.797 376 G C -0.887 173.992 174.900 -0.036 0.000 1.336 376 G CA -0.164 44.913 45.100 -0.038 0.000 0.908 376 G HN 0.498 nan 8.290 nan 0.000 0.533 377 P HA 0.084 nan 4.420 nan 0.000 0.229 377 P C 0.361 177.613 177.300 -0.081 0.000 1.160 377 P CA 0.906 63.968 63.100 -0.064 0.000 0.777 377 P CB 0.199 31.857 31.700 -0.069 0.000 0.814 378 V N 1.128 121.006 119.914 -0.061 0.000 2.350 378 V HA 0.243 4.363 4.120 0.000 0.000 0.285 378 V C 0.330 176.409 176.094 -0.025 0.000 1.014 378 V CA -1.083 61.187 62.300 -0.049 0.000 0.831 378 V CB 1.426 33.249 31.823 -0.000 0.000 1.000 378 V HN -0.162 nan 8.190 nan 0.000 0.433 379 K N 3.703 124.082 120.400 -0.034 0.000 2.447 379 K HA 0.213 4.533 4.320 0.000 0.000 0.281 379 K C -0.525 176.065 176.600 -0.015 0.000 1.031 379 K CA 0.244 56.511 56.287 -0.032 0.000 1.019 379 K CB 0.757 33.225 32.500 -0.054 0.000 0.918 379 K HN 0.461 nan 8.250 nan 0.000 0.476 380 V N 5.946 125.857 119.914 -0.005 0.000 2.408 380 V HA 0.178 4.298 4.120 0.000 0.000 0.267 380 V C -0.308 175.792 176.094 0.010 0.000 1.047 380 V CA -0.691 61.620 62.300 0.018 0.000 0.937 380 V CB 1.149 32.988 31.823 0.027 0.000 0.999 380 V HN 0.451 nan 8.190 nan 0.000 0.472 381 V N 6.713 126.637 119.914 0.016 0.000 2.483 381 V HA 0.628 4.748 4.120 0.000 0.000 0.295 381 V C 0.057 176.198 176.094 0.078 0.000 1.035 381 V CA -0.363 61.947 62.300 0.016 0.000 0.896 381 V CB 1.848 33.639 31.823 -0.053 0.000 0.986 381 V HN 0.738 nan 8.190 nan 0.000 0.447 382 V N 1.849 121.815 119.914 0.087 0.000 3.155 382 V HA 0.871 4.991 4.120 0.000 0.000 0.313 382 V C 1.043 177.209 176.094 0.119 0.000 1.162 382 V CA -0.060 62.290 62.300 0.083 0.000 1.048 382 V CB 1.453 33.302 31.823 0.044 0.000 1.092 382 V HN 0.795 nan 8.190 nan 0.000 0.447 383 A N -0.831 122.022 122.820 0.056 0.000 1.972 383 A HA -0.096 4.224 4.320 0.000 0.000 0.219 383 A C 1.825 179.433 177.584 0.038 0.000 1.169 383 A CA 1.974 54.023 52.037 0.020 0.000 0.635 383 A CB -0.815 18.129 19.000 -0.093 0.000 0.810 383 A HN 0.990 nan 8.150 nan 0.000 0.446 384 E N -0.108 120.106 120.200 0.023 0.000 2.106 384 E HA -0.176 4.174 4.350 0.000 0.000 0.192 384 E C 1.405 178.038 176.600 0.055 0.000 0.984 384 E CA 1.320 57.734 56.400 0.024 0.000 0.806 384 E CB -0.224 29.485 29.700 0.014 0.000 0.750 384 E HN 1.004 nan 8.360 nan 0.000 0.458 385 N N -0.659 118.083 118.700 0.070 0.000 2.230 385 N HA 0.003 4.744 4.740 0.000 0.000 0.202 385 N C 1.420 176.976 175.510 0.077 0.000 1.119 385 N CA -0.264 52.820 53.050 0.057 0.000 0.851 385 N CB -0.034 38.468 38.487 0.024 0.000 0.990 385 N HN -0.005 nan 8.380 nan 0.000 0.497 386 F N 2.216 122.152 119.950 -0.023 0.000 2.065 386 F HA -0.259 4.268 4.527 0.000 0.000 0.298 386 F C 1.922 177.710 175.800 -0.020 0.000 1.112 386 F CA 1.902 59.885 58.000 -0.029 0.000 1.212 386 F CB -0.196 38.783 39.000 -0.035 0.000 0.975 386 F HN 0.022 nan 8.300 nan 0.000 0.476 387 D N -0.125 120.462 120.400 0.311 0.000 2.092 387 D HA -0.266 4.374 4.640 0.000 0.000 0.193 387 D C 2.213 178.544 176.300 0.051 0.000 0.994 387 D CA 1.747 55.865 54.000 0.198 0.000 0.828 387 D CB -0.320 40.571 40.800 0.151 0.000 0.963 387 D HN 0.547 nan 8.370 nan 0.000 0.450 388 E N -0.345 119.873 120.200 0.031 0.000 2.085 388 E HA -0.199 4.151 4.350 0.000 0.000 0.194 388 E C 1.754 178.326 176.600 -0.046 0.000 0.994 388 E CA 1.059 57.457 56.400 -0.003 0.000 0.801 388 E CB 0.052 29.754 29.700 0.004 0.000 0.743 388 E HN 0.256 nan 8.360 nan 0.000 0.453 389 I N 0.530 121.043 120.570 -0.095 0.000 2.315 389 I HA -0.150 4.020 4.170 0.000 0.000 0.233 389 I C 2.617 178.609 176.117 -0.209 0.000 1.067 389 I CA 0.554 61.767 61.300 -0.144 0.000 1.376 389 I CB -1.343 36.554 38.000 -0.172 0.000 1.143 389 I HN 0.077 nan 8.210 nan 0.000 0.421 390 V N 1.778 121.457 119.914 -0.393 0.000 2.392 390 V HA -0.207 3.913 4.120 0.000 0.000 0.249 390 V C 1.130 177.102 176.094 -0.203 0.000 1.059 390 V CA 1.526 63.558 62.300 -0.448 0.000 1.051 390 V CB -0.814 30.372 31.823 -1.063 0.000 0.658 390 V HN 0.438 nan 8.190 nan 0.000 0.455 391 N N 1.137 119.769 118.700 -0.114 0.000 2.451 391 N HA 0.072 4.812 4.740 0.000 0.000 0.264 391 N C 0.177 175.680 175.510 -0.012 0.000 1.167 391 N CA 0.045 53.092 53.050 -0.005 0.000 0.898 391 N CB -0.503 38.034 38.487 0.083 0.000 1.176 391 N HN 0.615 nan 8.380 nan 0.000 0.507 392 N N 1.439 120.116 118.700 -0.040 0.000 2.555 392 N HA 0.002 4.742 4.740 0.000 0.000 0.244 392 N C 0.823 176.318 175.510 -0.025 0.000 1.114 392 N CA -0.252 52.781 53.050 -0.028 0.000 0.963 392 N CB 0.542 39.006 38.487 -0.038 0.000 1.276 392 N HN -0.019 nan 8.380 nan 0.000 0.510 393 E N 2.344 122.537 120.200 -0.012 0.000 2.271 393 E HA -0.309 4.041 4.350 0.000 0.000 0.209 393 E C 0.349 176.940 176.600 -0.015 0.000 1.046 393 E CA 1.479 57.872 56.400 -0.010 0.000 0.840 393 E CB -0.159 29.540 29.700 -0.002 0.000 0.738 393 E HN 0.758 nan 8.360 nan 0.000 0.470 394 N N 0.218 118.909 118.700 -0.015 0.000 2.515 394 N HA -0.012 4.728 4.740 0.000 0.000 0.191 394 N C -0.035 175.464 175.510 -0.017 0.000 1.182 394 N CA 0.236 53.278 53.050 -0.013 0.000 0.879 394 N CB 0.317 38.798 38.487 -0.010 0.000 0.984 394 N HN 0.040 nan 8.380 nan 0.000 0.453 395 K N 0.302 120.685 120.400 -0.029 0.000 2.482 395 K HA 0.283 4.603 4.320 0.000 0.000 0.257 395 K C -1.708 174.856 176.600 -0.060 0.000 0.969 395 K CA -0.819 55.447 56.287 -0.034 0.000 0.842 395 K CB 1.873 34.351 32.500 -0.037 0.000 1.359 395 K HN -0.184 nan 8.250 nan 0.000 0.441 396 D N 1.265 121.640 120.400 -0.042 0.000 2.232 396 D HA 0.305 4.945 4.640 0.000 0.000 0.242 396 D C -1.105 175.156 176.300 -0.065 0.000 1.093 396 D CA -0.160 53.782 54.000 -0.096 0.000 0.845 396 D CB 1.477 42.337 40.800 0.100 0.000 1.124 396 D HN 0.032 nan 8.370 nan 0.000 0.467 397 V N 3.477 123.286 119.914 -0.174 0.000 2.444 397 V HA 0.324 4.444 4.120 0.000 0.000 0.294 397 V C -0.566 175.542 176.094 0.023 0.000 1.022 397 V CA -0.937 61.320 62.300 -0.073 0.000 0.850 397 V CB 1.733 33.480 31.823 -0.127 0.000 0.992 397 V HN 0.341 nan 8.190 nan 0.000 0.426 398 L N 6.554 127.872 121.223 0.157 0.000 2.265 398 L HA 0.614 4.954 4.340 0.000 0.000 0.289 398 L C -0.623 176.299 176.870 0.086 0.000 1.033 398 L CA 0.102 55.100 54.840 0.263 0.000 0.814 398 L CB 0.949 43.139 42.059 0.218 0.000 1.203 398 L HN 0.614 nan 8.230 nan 0.000 0.423 399 I N 5.119 125.701 120.570 0.020 0.000 2.433 399 I HA 0.378 4.548 4.170 0.000 0.000 0.292 399 I C -0.799 175.132 176.117 -0.311 0.000 1.001 399 I CA -0.349 60.831 61.300 -0.201 0.000 1.119 399 I CB 1.856 39.582 38.000 -0.456 0.000 1.289 399 I HN 0.764 nan 8.210 nan 0.000 0.438 400 E N 7.568 127.565 120.200 -0.337 0.000 2.134 400 E HA 0.289 4.639 4.350 0.000 0.000 0.278 400 E C -1.814 174.630 176.600 -0.260 0.000 0.959 400 E CA -0.556 55.632 56.400 -0.353 0.000 0.783 400 E CB 0.848 30.134 29.700 -0.690 0.000 1.095 400 E HN 0.395 nan 8.360 nan 0.000 0.399 401 F N 5.545 125.583 119.950 0.146 0.000 2.371 401 F HA 0.270 4.798 4.527 0.000 0.000 0.363 401 F C -0.049 175.920 175.800 0.281 0.000 1.122 401 F CA -0.541 57.560 58.000 0.168 0.000 1.129 401 F CB 0.251 39.347 39.000 0.160 0.000 1.173 401 F HN 0.377 nan 8.300 nan 0.000 0.489 402 Y N 1.008 121.452 120.300 0.240 0.000 2.686 402 Y HA 0.958 5.508 4.550 0.000 0.000 0.330 402 Y C -1.025 174.669 175.900 -0.343 0.000 1.082 402 Y CA -1.998 56.138 58.100 0.060 0.000 1.158 402 Y CB 1.078 39.468 38.460 -0.115 0.000 1.333 402 Y HN 0.549 nan 8.280 nan 0.000 0.519 403 A N 0.613 122.990 122.820 -0.737 0.000 2.414 403 A HA 0.643 4.963 4.320 0.000 0.000 0.306 403 A C -2.501 174.701 177.584 -0.637 0.000 1.054 403 A CA -2.140 49.169 52.037 -1.213 0.000 0.724 403 A CB 1.280 18.822 19.000 -2.429 0.000 1.267 403 A HN 0.601 nan 8.150 nan 0.000 0.418 404 P HA -0.138 nan 4.420 nan 0.000 0.218 404 P C 1.202 178.449 177.300 -0.090 0.000 1.148 404 P CA 1.548 64.588 63.100 -0.100 0.000 0.822 404 P CB 0.010 31.708 31.700 -0.005 0.000 0.784 405 W N -1.388 119.872 121.300 -0.067 0.000 3.003 405 W HA 0.202 4.862 4.660 0.000 0.000 0.257 405 W C 0.147 176.652 176.519 -0.023 0.000 1.308 405 W CA -0.415 56.904 57.345 -0.042 0.000 1.529 405 W CB -1.477 27.954 29.460 -0.048 0.000 1.115 405 W HN -0.100 nan 8.180 nan 0.000 0.659 406 C N 4.083 123.131 119.300 -0.420 0.000 2.624 406 C HA 0.523 4.983 4.460 0.000 0.000 0.397 406 C C 2.156 177.113 174.990 -0.056 0.000 1.331 406 C CA 0.705 59.572 59.018 -0.252 0.000 1.716 406 C CB 0.074 27.488 27.740 -0.543 0.000 2.452 406 C HN 0.470 nan 8.230 nan 0.000 0.586 407 G N 2.974 111.783 108.800 0.015 0.000 2.402 407 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 407 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 407 G C 1.214 176.058 174.900 -0.093 0.000 1.162 407 G CA 0.958 46.022 45.100 -0.061 0.000 0.777 407 G HN 0.955 nan 8.290 nan 0.000 0.539 408 H N -0.768 118.324 119.070 0.037 0.000 2.456 408 H HA -0.040 4.516 4.556 0.000 0.000 0.296 408 H C 2.554 177.889 175.328 0.011 0.000 1.079 408 H CA 1.189 57.259 56.048 0.036 0.000 1.322 408 H CB -0.035 29.762 29.762 0.058 0.000 1.388 408 H HN 0.381 nan 8.280 nan 0.000 0.538 409 C N 0.189 119.535 119.300 0.076 0.000 2.457 409 C HA -0.064 4.397 4.460 0.000 0.000 0.278 409 C C 2.543 177.489 174.990 -0.072 0.000 1.309 409 C CA 0.568 59.581 59.018 -0.009 0.000 1.735 409 C CB -0.421 27.293 27.740 -0.043 0.000 1.992 409 C HN 0.558 nan 8.230 nan 0.000 0.493 410 K N 1.306 121.669 120.400 -0.060 0.000 2.097 410 K HA -0.116 4.204 4.320 0.000 0.000 0.205 410 K C 1.617 178.194 176.600 -0.039 0.000 1.050 410 K CA 1.436 57.681 56.287 -0.069 0.000 0.938 410 K CB -0.291 32.178 32.500 -0.051 0.000 0.718 410 K HN 0.588 nan 8.250 nan 0.000 0.442 411 N N 0.326 119.023 118.700 -0.006 0.000 2.309 411 N HA -0.139 4.601 4.740 0.000 0.000 0.182 411 N C 1.596 177.133 175.510 0.044 0.000 1.018 411 N CA 0.546 53.610 53.050 0.023 0.000 0.876 411 N CB 0.042 38.559 38.487 0.050 0.000 0.972 411 N HN 0.104 nan 8.380 nan 0.000 0.434 412 L N 1.363 122.612 121.223 0.043 0.000 2.270 412 L HA 0.039 4.379 4.340 0.000 0.000 0.210 412 L C 2.013 178.899 176.870 0.027 0.000 1.104 412 L CA 1.315 56.196 54.840 0.069 0.000 0.804 412 L CB -0.440 41.659 42.059 0.065 0.000 0.937 412 L HN 0.087 nan 8.230 nan 0.000 0.450 413 E N 0.148 120.317 120.200 -0.052 0.000 2.068 413 E HA -0.271 4.079 4.350 0.000 0.000 0.207 413 E C -0.567 176.029 176.600 -0.007 0.000 1.032 413 E CA 2.491 58.843 56.400 -0.081 0.000 0.839 413 E CB -0.926 28.695 29.700 -0.131 0.000 0.758 413 E HN 0.411 nan 8.360 nan 0.000 0.457 414 P HA -0.143 nan 4.420 nan 0.000 0.215 414 P C 0.714 178.031 177.300 0.027 0.000 1.157 414 P CA 1.692 64.796 63.100 0.007 0.000 0.863 414 P CB -0.035 31.668 31.700 0.005 0.000 0.787 415 K N -1.581 118.854 120.400 0.059 0.000 2.097 415 K HA -0.187 4.133 4.320 0.000 0.000 0.206 415 K C 2.272 178.915 176.600 0.072 0.000 1.049 415 K CA 1.358 57.696 56.287 0.085 0.000 0.933 415 K CB -0.745 31.842 32.500 0.145 0.000 0.717 415 K HN 0.131 nan 8.250 nan 0.000 0.442 416 Y N 2.045 122.293 120.300 -0.087 0.000 2.314 416 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 416 Y C 2.285 178.085 175.900 -0.167 0.000 1.129 416 Y CA 1.308 59.285 58.100 -0.205 0.000 1.201 416 Y CB 0.143 38.455 38.460 -0.246 0.000 0.999 416 Y HN -0.097 nan 8.280 nan 0.000 0.541 417 K N 0.263 120.656 120.400 -0.010 0.000 2.097 417 K HA -0.217 4.103 4.320 0.000 0.000 0.205 417 K C 2.107 178.648 176.600 -0.099 0.000 1.050 417 K CA 1.591 57.842 56.287 -0.061 0.000 0.938 417 K CB -0.141 32.342 32.500 -0.029 0.000 0.718 417 K HN 0.403 nan 8.250 nan 0.000 0.442 418 E N 0.465 120.621 120.200 -0.074 0.000 2.072 418 E HA -0.196 4.154 4.350 0.000 0.000 0.191 418 E C 2.053 178.588 176.600 -0.109 0.000 0.985 418 E CA 0.816 57.176 56.400 -0.067 0.000 0.801 418 E CB -0.029 29.654 29.700 -0.029 0.000 0.750 418 E HN 0.208 nan 8.360 nan 0.000 0.452 419 L N 0.574 121.696 121.223 -0.168 0.000 2.043 419 L HA -0.120 4.220 4.340 0.000 0.000 0.212 419 L C 2.165 178.882 176.870 -0.256 0.000 1.075 419 L CA 2.467 57.170 54.840 -0.229 0.000 0.752 419 L CB -0.934 40.878 42.059 -0.412 0.000 0.891 419 L HN 0.185 nan 8.230 nan 0.000 0.432 420 G N -1.283 107.330 108.800 -0.311 0.000 2.418 420 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 420 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 420 G C 1.413 176.226 174.900 -0.143 0.000 1.158 420 G CA 0.818 45.772 45.100 -0.243 0.000 0.771 420 G HN 0.568 nan 8.290 nan 0.000 0.545 421 E N 0.414 120.546 120.200 -0.114 0.000 2.077 421 E HA -0.090 4.261 4.350 0.000 0.000 0.193 421 E C 2.441 179.002 176.600 -0.065 0.000 0.989 421 E CA 0.908 57.263 56.400 -0.075 0.000 0.800 421 E CB -0.089 29.576 29.700 -0.059 0.000 0.746 421 E HN 0.370 nan 8.360 nan 0.000 0.452 422 K N 0.190 120.548 120.400 -0.070 0.000 2.283 422 K HA -0.027 4.293 4.320 0.000 0.000 0.202 422 K C 1.422 177.990 176.600 -0.053 0.000 1.048 422 K CA 0.492 56.747 56.287 -0.053 0.000 0.948 422 K CB 0.256 32.729 32.500 -0.046 0.000 0.742 422 K HN 0.064 nan 8.250 nan 0.000 0.458 423 L N 0.816 121.996 121.223 -0.073 0.000 2.640 423 L HA 0.051 4.391 4.340 0.000 0.000 0.230 423 L C 1.934 178.771 176.870 -0.054 0.000 1.123 423 L CA 0.806 55.609 54.840 -0.062 0.000 0.900 423 L CB -0.439 41.572 42.059 -0.081 0.000 1.146 423 L HN 0.158 nan 8.230 nan 0.000 0.484 424 S N -0.115 115.551 115.700 -0.056 0.000 2.402 424 S HA -0.242 4.228 4.470 0.000 0.000 0.233 424 S C 1.767 176.347 174.600 -0.034 0.000 1.030 424 S CA 1.178 59.350 58.200 -0.047 0.000 1.003 424 S CB -0.221 62.953 63.200 -0.044 0.000 0.813 424 S HN 0.418 nan 8.310 nan 0.000 0.477 425 K N 0.963 121.345 120.400 -0.029 0.000 2.305 425 K HA 0.108 4.428 4.320 0.000 0.000 0.199 425 K C 0.371 176.960 176.600 -0.018 0.000 1.047 425 K CA 0.441 56.715 56.287 -0.022 0.000 0.976 425 K CB -0.109 32.380 32.500 -0.018 0.000 0.765 425 K HN 0.380 nan 8.250 nan 0.000 0.474 426 D N 1.840 122.228 120.400 -0.019 0.000 2.371 426 D HA 0.002 4.642 4.640 0.000 0.000 0.256 426 D C -1.693 174.600 176.300 -0.013 0.000 1.193 426 D CA -1.740 52.252 54.000 -0.013 0.000 0.881 426 D CB 1.366 42.160 40.800 -0.010 0.000 1.143 426 D HN 0.014 nan 8.370 nan 0.000 0.473 427 P HA 0.098 nan 4.420 nan 0.000 0.255 427 P C 0.118 177.415 177.300 -0.006 0.000 1.248 427 P CA 0.079 63.173 63.100 -0.009 0.000 0.807 427 P CB 0.645 32.340 31.700 -0.008 0.000 1.150 428 N N -0.179 118.521 118.700 0.000 0.000 2.332 428 N HA 0.165 4.905 4.740 0.000 0.000 0.190 428 N C 0.659 176.178 175.510 0.015 0.000 1.117 428 N CA 0.178 53.232 53.050 0.007 0.000 0.883 428 N CB 1.039 39.536 38.487 0.017 0.000 1.089 428 N HN 0.243 nan 8.380 nan 0.000 0.480 429 I N 1.520 122.100 120.570 0.017 0.000 2.377 429 I HA 0.293 4.463 4.170 0.000 0.000 0.293 429 I C -0.548 175.567 176.117 -0.003 0.000 0.987 429 I CA -0.758 60.561 61.300 0.032 0.000 1.185 429 I CB 2.333 40.364 38.000 0.051 0.000 1.341 429 I HN -0.372 nan 8.210 nan 0.000 0.455 430 V N 7.146 127.055 119.914 -0.008 0.000 2.540 430 V HA 0.424 4.544 4.120 0.000 0.000 0.302 430 V C -0.366 175.697 176.094 -0.052 0.000 1.035 430 V CA -0.553 61.722 62.300 -0.043 0.000 0.873 430 V CB 1.978 33.767 31.823 -0.058 0.000 0.992 430 V HN 0.401 nan 8.190 nan 0.000 0.428 431 I N 4.583 125.095 120.570 -0.097 0.000 2.328 431 I HA 0.747 4.917 4.170 0.000 0.000 0.287 431 I C 0.409 176.478 176.117 -0.080 0.000 1.012 431 I CA 0.206 61.413 61.300 -0.155 0.000 1.195 431 I CB 1.369 39.168 38.000 -0.336 0.000 1.350 431 I HN 0.721 nan 8.210 nan 0.000 0.464 432 A N 6.578 129.394 122.820 -0.005 0.000 2.435 432 A HA 1.005 5.325 4.320 0.000 0.000 0.296 432 A C -0.803 176.808 177.584 0.045 0.000 1.147 432 A CA -0.723 51.316 52.037 0.003 0.000 0.775 432 A CB 1.800 20.740 19.000 -0.099 0.000 1.340 432 A HN 0.644 nan 8.150 nan 0.000 0.427 433 K N -0.300 120.105 120.400 0.009 0.000 2.508 433 K HA 0.793 5.113 4.320 0.000 0.000 0.260 433 K C -1.261 175.396 176.600 0.094 0.000 0.949 433 K CA -0.606 55.686 56.287 0.008 0.000 0.834 433 K CB 2.051 34.558 32.500 0.013 0.000 1.365 433 K HN 0.779 nan 8.250 nan 0.000 0.437 434 M N 2.225 121.913 119.600 0.147 0.000 2.378 434 M HA 0.227 4.707 4.480 0.000 0.000 0.289 434 M C -1.790 174.438 176.300 -0.119 0.000 1.136 434 M CA -0.574 54.802 55.300 0.128 0.000 0.917 434 M CB 2.396 35.123 32.600 0.212 0.000 1.669 434 M HN 0.867 nan 8.290 nan 0.000 0.461 435 D N 3.702 123.900 120.400 -0.337 0.000 2.359 435 D HA 0.284 4.924 4.640 0.000 0.000 0.250 435 D C 0.702 176.818 176.300 -0.307 0.000 1.264 435 D CA 0.256 53.794 54.000 -0.770 0.000 0.911 435 D CB 1.285 41.807 40.800 -0.464 0.000 1.056 435 D HN 0.713 nan 8.370 nan 0.000 0.499 436 A N 3.036 125.738 122.820 -0.197 0.000 2.216 436 A HA -0.097 4.224 4.320 0.000 0.000 0.214 436 A C 1.898 179.489 177.584 0.011 0.000 1.160 436 A CA 1.486 53.538 52.037 0.025 0.000 0.725 436 A CB -0.366 18.786 19.000 0.254 0.000 0.784 436 A HN 0.619 nan 8.150 nan 0.000 0.472 437 T N -4.865 109.633 114.554 -0.093 0.000 3.037 437 T HA 0.443 4.793 4.350 0.000 0.000 0.251 437 T C 1.148 175.829 174.700 -0.033 0.000 1.079 437 T CA 0.884 62.970 62.100 -0.023 0.000 1.067 437 T CB 0.146 68.990 68.868 -0.041 0.000 0.948 437 T HN 0.497 nan 8.240 nan 0.000 0.496 438 A N 1.124 123.901 122.820 -0.071 0.000 2.535 438 A HA 0.482 4.802 4.320 0.000 0.000 0.273 438 A C 0.183 177.741 177.584 -0.043 0.000 1.267 438 A CA -0.695 51.315 52.037 -0.045 0.000 0.940 438 A CB 0.072 19.044 19.000 -0.047 0.000 1.101 438 A HN 0.430 nan 8.150 nan 0.000 0.521 439 N N 0.518 119.186 118.700 -0.054 0.000 2.371 439 N HA 0.137 4.877 4.740 0.000 0.000 0.280 439 N C -2.175 173.274 175.510 -0.102 0.000 1.084 439 N CA -0.567 52.444 53.050 -0.065 0.000 0.892 439 N CB 1.518 39.986 38.487 -0.032 0.000 1.653 439 N HN 0.038 nan 8.380 nan 0.000 0.480 440 D N 0.881 121.195 120.400 -0.143 0.000 2.458 440 D HA 0.077 4.717 4.640 0.000 0.000 0.243 440 D C -0.066 176.083 176.300 -0.252 0.000 1.146 440 D CA 0.362 54.251 54.000 -0.185 0.000 0.877 440 D CB 1.240 41.910 40.800 -0.217 0.000 1.176 440 D HN 0.062 nan 8.370 nan 0.000 0.461 441 V N 5.965 125.704 119.914 -0.292 0.000 2.364 441 V HA 0.196 4.316 4.120 0.000 0.000 0.272 441 V C -1.654 174.190 176.094 -0.417 0.000 1.036 441 V CA -1.376 60.660 62.300 -0.439 0.000 0.880 441 V CB 1.061 32.576 31.823 -0.513 0.000 0.991 441 V HN 0.490 nan 8.190 nan 0.000 0.460 442 P HA 0.008 nan 4.420 nan 0.000 0.265 442 P C 1.126 178.314 177.300 -0.186 0.000 1.193 442 P CA 0.401 63.258 63.100 -0.404 0.000 0.765 442 P CB 0.949 32.271 31.700 -0.629 0.000 0.823 443 S N 4.177 119.794 115.700 -0.139 0.000 2.444 443 S HA -0.211 4.259 4.470 0.000 0.000 0.274 443 S C -0.584 173.958 174.600 -0.096 0.000 1.130 443 S CA 2.679 60.820 58.200 -0.098 0.000 1.243 443 S CB -1.876 61.278 63.200 -0.076 0.000 1.166 443 S HN 0.472 nan 8.310 nan 0.000 0.439 444 P HA -0.085 nan 4.420 nan 0.000 0.215 444 P C -0.077 177.002 177.300 -0.369 0.000 1.163 444 P CA 1.190 64.140 63.100 -0.251 0.000 0.894 444 P CB -0.203 31.279 31.700 -0.364 0.000 0.791 445 Y N -0.086 120.064 120.300 -0.249 0.000 2.336 445 Y HA 0.236 4.786 4.550 0.000 0.000 0.331 445 Y C 0.940 176.676 175.900 -0.274 0.000 1.211 445 Y CA -0.052 57.790 58.100 -0.431 0.000 1.346 445 Y CB 0.155 38.262 38.460 -0.588 0.000 1.271 445 Y HN -0.056 nan 8.280 nan 0.000 0.538 446 E N 1.594 121.813 120.200 0.031 0.000 2.244 446 E HA 0.378 4.728 4.350 0.000 0.000 0.260 446 E C -1.510 175.135 176.600 0.075 0.000 0.884 446 E CA -0.705 55.713 56.400 0.031 0.000 0.777 446 E CB 2.136 31.878 29.700 0.069 0.000 1.197 446 E HN 0.290 nan 8.360 nan 0.000 0.416 447 V N 5.214 125.066 119.914 -0.104 0.000 2.339 447 V HA 0.091 4.211 4.120 0.000 0.000 0.261 447 V C 1.287 177.265 176.094 -0.194 0.000 1.058 447 V CA -0.090 62.113 62.300 -0.161 0.000 0.897 447 V CB 0.186 31.816 31.823 -0.321 0.000 1.052 447 V HN 0.660 nan 8.190 nan 0.000 0.480 448 R N 4.509 124.925 120.500 -0.140 0.000 2.056 448 R HA 0.309 4.649 4.340 0.000 0.000 0.220 448 R C 1.049 177.203 176.300 -0.243 0.000 1.187 448 R CA 0.846 56.866 56.100 -0.133 0.000 0.932 448 R CB -0.275 29.986 30.300 -0.065 0.000 0.821 448 R HN 0.598 nan 8.270 nan 0.000 0.449 449 G N -0.535 108.109 108.800 -0.261 0.000 3.209 449 G HA2 0.591 4.551 3.960 0.000 0.000 0.236 449 G HA3 0.591 4.551 3.960 0.000 0.000 0.236 449 G C -1.316 173.285 174.900 -0.499 0.000 1.329 449 G CA -1.061 43.867 45.100 -0.287 0.000 1.015 449 G HN 0.169 nan 8.290 nan 0.000 0.571 450 F N 1.223 121.211 119.950 0.064 0.000 2.529 450 F HA 0.499 5.026 4.527 0.000 0.000 0.320 450 F C -1.889 173.925 175.800 0.024 0.000 1.118 450 F CA -1.594 56.409 58.000 0.006 0.000 0.915 450 F CB 2.756 41.654 39.000 -0.170 0.000 1.161 450 F HN 0.185 nan 8.300 nan 0.000 0.445 451 P HA 0.352 nan 4.420 nan 0.000 0.285 451 P C -1.069 176.338 177.300 0.179 0.000 1.269 451 P CA -0.496 62.759 63.100 0.259 0.000 0.844 451 P CB 1.851 33.660 31.700 0.180 0.000 1.094 452 T N 2.342 117.036 114.554 0.234 0.000 2.770 452 T HA 0.527 4.877 4.350 0.000 0.000 0.283 452 T C 0.193 175.101 174.700 0.347 0.000 0.988 452 T CA -0.266 61.985 62.100 0.253 0.000 0.957 452 T CB 0.257 69.307 68.868 0.303 0.000 0.930 452 T HN 0.227 nan 8.240 nan 0.000 0.443 453 I N 3.398 124.124 120.570 0.260 0.000 2.404 453 I HA 0.475 4.645 4.170 0.000 0.000 0.293 453 I C -0.976 175.312 176.117 0.285 0.000 0.992 453 I CA -0.897 60.550 61.300 0.244 0.000 1.149 453 I CB 1.310 39.466 38.000 0.260 0.000 1.315 453 I HN 0.550 nan 8.210 nan 0.000 0.446 454 Y N 4.970 125.414 120.300 0.239 0.000 2.562 454 Y HA 0.516 5.067 4.550 0.000 0.000 0.343 454 Y C -0.754 175.371 175.900 0.376 0.000 1.025 454 Y CA -0.655 57.666 58.100 0.368 0.000 1.082 454 Y CB 2.204 41.008 38.460 0.573 0.000 1.264 454 Y HN 0.365 nan 8.280 nan 0.000 0.478 455 F N 2.031 122.241 119.950 0.433 0.000 2.460 455 F HA 0.475 5.002 4.527 0.000 0.000 0.341 455 F C -0.521 175.481 175.800 0.337 0.000 1.130 455 F CA -0.856 57.353 58.000 0.348 0.000 0.962 455 F CB 1.353 40.617 39.000 0.441 0.000 1.171 455 F HN 0.236 nan 8.300 nan 0.000 0.436 456 S N 8.408 123.935 115.700 -0.287 0.000 2.474 456 S HA 0.556 5.026 4.470 0.000 0.000 0.320 456 S C -2.719 171.569 174.600 -0.521 0.000 1.067 456 S CA -1.660 56.404 58.200 -0.226 0.000 1.127 456 S CB 0.298 63.511 63.200 0.022 0.000 0.971 456 S HN 0.363 nan 8.310 nan 0.000 0.472 457 P HA 0.157 nan 4.420 nan 0.000 0.269 457 P C 0.512 177.717 177.300 -0.159 0.000 1.215 457 P CA -0.098 62.805 63.100 -0.328 0.000 0.780 457 P CB 0.510 32.142 31.700 -0.114 0.000 0.898 458 A N 2.846 125.607 122.820 -0.100 0.000 1.986 458 A HA -0.196 4.124 4.320 0.000 0.000 0.220 458 A C 1.194 178.760 177.584 -0.030 0.000 1.171 458 A CA 1.785 53.791 52.037 -0.052 0.000 0.640 458 A CB -0.780 18.206 19.000 -0.023 0.000 0.811 458 A HN 0.594 nan 8.150 nan 0.000 0.451 459 N N -1.505 117.182 118.700 -0.021 0.000 2.299 459 N HA 0.162 4.902 4.740 0.000 0.000 0.246 459 N C -0.571 174.937 175.510 -0.003 0.000 1.254 459 N CA 0.088 53.134 53.050 -0.007 0.000 0.879 459 N CB 0.906 39.394 38.487 0.001 0.000 1.214 459 N HN 0.269 nan 8.380 nan 0.000 0.510 460 K N 0.391 120.784 120.400 -0.010 0.000 2.934 460 K HA 0.268 4.588 4.320 0.000 0.000 0.210 460 K C 1.002 177.601 176.600 -0.002 0.000 1.122 460 K CA -0.238 56.049 56.287 -0.001 0.000 1.033 460 K CB 0.707 33.212 32.500 0.008 0.000 0.779 460 K HN -0.258 nan 8.250 nan 0.000 0.459 461 K N 0.172 120.574 120.400 0.003 0.000 2.218 461 K HA -0.080 4.240 4.320 0.000 0.000 0.205 461 K C 1.016 177.631 176.600 0.026 0.000 1.046 461 K CA 1.078 57.381 56.287 0.027 0.000 0.933 461 K CB 0.037 32.560 32.500 0.039 0.000 0.728 461 K HN 0.170 nan 8.250 nan 0.000 0.454 462 L N 0.636 121.862 121.223 0.005 0.000 2.509 462 L HA 0.031 4.371 4.340 0.000 0.000 0.222 462 L C 0.224 177.071 176.870 -0.039 0.000 1.123 462 L CA 0.750 55.581 54.840 -0.015 0.000 0.856 462 L CB -0.008 42.048 42.059 -0.005 0.000 0.985 462 L HN 0.049 nan 8.230 nan 0.000 0.456 463 N N 0.264 118.952 118.700 -0.020 0.000 2.757 463 N HA 0.237 4.977 4.740 0.000 0.000 0.296 463 N C -2.533 172.994 175.510 0.029 0.000 1.874 463 N CA -0.850 52.197 53.050 -0.005 0.000 0.885 463 N CB 1.003 39.501 38.487 0.018 0.000 1.242 463 N HN 0.058 nan 8.380 nan 0.000 0.488 464 P HA 0.128 nan 4.420 nan 0.000 0.271 464 P C -0.477 176.994 177.300 0.284 0.000 1.218 464 P CA -0.016 63.169 63.100 0.143 0.000 0.780 464 P CB 1.434 33.194 31.700 0.100 0.000 0.901 465 K N 1.614 122.226 120.400 0.353 0.000 2.185 465 K HA 0.303 4.623 4.320 0.000 0.000 0.269 465 K C 0.287 177.020 176.600 0.222 0.000 0.987 465 K CA -0.774 55.692 56.287 0.299 0.000 0.865 465 K CB 1.508 34.216 32.500 0.347 0.000 1.090 465 K HN 0.297 nan 8.250 nan 0.000 0.450 466 K N 3.108 123.462 120.400 -0.077 0.000 2.349 466 K HA 0.031 4.351 4.320 0.000 0.000 0.288 466 K C -0.963 175.578 176.600 -0.097 0.000 1.058 466 K CA -0.374 55.663 56.287 -0.417 0.000 0.953 466 K CB 0.344 32.533 32.500 -0.518 0.000 0.997 466 K HN 0.506 nan 8.250 nan 0.000 0.477 467 Y N 4.633 124.831 120.300 -0.171 0.000 2.587 467 Y HA 0.002 4.552 4.550 0.000 0.000 0.344 467 Y C 0.344 176.143 175.900 -0.168 0.000 1.061 467 Y CA 0.351 58.327 58.100 -0.208 0.000 1.370 467 Y CB 0.725 39.046 38.460 -0.232 0.000 1.163 467 Y HN 0.694 nan 8.280 nan 0.000 0.527 468 E N 3.657 123.476 120.200 -0.634 0.000 2.481 468 E HA 0.149 4.499 4.350 0.000 0.000 0.198 468 E C 1.087 177.265 176.600 -0.704 0.000 1.027 468 E CA 0.303 56.399 56.400 -0.505 0.000 0.900 468 E CB 0.327 29.863 29.700 -0.274 0.000 0.993 468 E HN 0.867 nan 8.360 nan 0.000 0.482 469 G N 0.952 108.941 108.800 -1.352 0.000 2.631 469 G HA2 0.279 4.239 3.960 0.000 0.000 0.271 469 G HA3 0.279 4.239 3.960 0.000 0.000 0.271 469 G C 0.551 175.093 174.900 -0.597 0.000 1.302 469 G CA 0.009 44.536 45.100 -0.956 0.000 1.002 469 G HN 0.132 nan 8.290 nan 0.000 0.519 470 G N -1.740 106.880 108.800 -0.299 0.000 2.684 470 G HA2 0.392 4.352 3.960 0.000 0.000 0.255 470 G HA3 0.392 4.352 3.960 0.000 0.000 0.255 470 G C 0.372 175.141 174.900 -0.219 0.000 1.219 470 G CA -0.672 44.312 45.100 -0.192 0.000 0.901 470 G HN 0.515 nan 8.290 nan 0.000 0.548 471 R N -0.238 120.180 120.500 -0.138 0.000 2.696 471 R HA 0.210 4.550 4.340 0.000 0.000 0.355 471 R C -0.417 175.897 176.300 0.022 0.000 1.138 471 R CA -0.323 55.736 56.100 -0.067 0.000 1.059 471 R CB 0.660 31.052 30.300 0.153 0.000 1.380 471 R HN 0.378 nan 8.270 nan 0.000 0.578 472 E N 0.781 120.919 120.200 -0.102 0.000 2.214 472 E HA 0.066 4.416 4.350 0.000 0.000 0.274 472 E C 0.587 177.226 176.600 0.065 0.000 0.977 472 E CA -0.539 55.872 56.400 0.018 0.000 0.827 472 E CB 1.320 31.014 29.700 -0.009 0.000 1.130 472 E HN -0.055 nan 8.360 nan 0.000 0.394 473 L N 3.153 124.475 121.223 0.165 0.000 2.089 473 L HA -0.247 4.093 4.340 0.000 0.000 0.213 473 L C 1.769 178.715 176.870 0.128 0.000 1.079 473 L CA 2.696 57.658 54.840 0.203 0.000 0.758 473 L CB -0.897 41.230 42.059 0.114 0.000 0.891 473 L HN 0.669 nan 8.230 nan 0.000 0.433 474 S N -1.938 113.795 115.700 0.055 0.000 2.383 474 S HA -0.161 4.309 4.470 0.000 0.000 0.227 474 S C 1.719 176.325 174.600 0.010 0.000 1.026 474 S CA 0.965 59.183 58.200 0.029 0.000 0.981 474 S CB -0.721 62.487 63.200 0.013 0.000 0.818 474 S HN 0.544 nan 8.310 nan 0.000 0.472 475 D N 1.065 121.430 120.400 -0.058 0.000 2.144 475 D HA -0.017 4.623 4.640 0.000 0.000 0.199 475 D C 1.578 177.825 176.300 -0.089 0.000 0.984 475 D CA 1.051 54.987 54.000 -0.107 0.000 0.834 475 D CB -0.439 40.224 40.800 -0.229 0.000 0.955 475 D HN 0.513 nan 8.370 nan 0.000 0.465 476 F N 0.831 120.803 119.950 0.037 0.000 2.146 476 F HA -0.120 4.407 4.527 0.000 0.000 0.298 476 F C 2.424 178.218 175.800 -0.011 0.000 1.096 476 F CA 0.213 58.176 58.000 -0.061 0.000 1.275 476 F CB -0.068 38.848 39.000 -0.140 0.000 1.008 476 F HN -0.096 nan 8.300 nan 0.000 0.480 477 I N -0.329 120.335 120.570 0.156 0.000 2.142 477 I HA -0.304 3.866 4.170 0.000 0.000 0.240 477 I C 2.701 178.853 176.117 0.058 0.000 1.078 477 I CA 1.620 62.966 61.300 0.077 0.000 1.343 477 I CB -1.703 36.325 38.000 0.046 0.000 1.046 477 I HN 0.160 nan 8.210 nan 0.000 0.405 478 S N 0.326 116.063 115.700 0.062 0.000 2.359 478 S HA -0.292 4.178 4.470 0.000 0.000 0.224 478 S C 2.300 176.933 174.600 0.055 0.000 1.035 478 S CA 1.587 59.814 58.200 0.045 0.000 1.018 478 S CB -0.698 62.528 63.200 0.044 0.000 0.876 478 S HN 0.453 nan 8.310 nan 0.000 0.448 479 Y N 1.741 122.033 120.300 -0.014 0.000 2.128 479 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 479 Y C 2.059 177.880 175.900 -0.132 0.000 1.154 479 Y CA 1.973 60.056 58.100 -0.028 0.000 1.149 479 Y CB -0.478 38.019 38.460 0.062 0.000 0.976 479 Y HN 0.271 nan 8.280 nan 0.000 0.505 480 L N -0.099 121.094 121.223 -0.050 0.000 2.046 480 L HA -0.286 4.054 4.340 0.000 0.000 0.208 480 L C 2.498 179.268 176.870 -0.166 0.000 1.077 480 L CA 1.767 56.499 54.840 -0.179 0.000 0.747 480 L CB -0.680 41.354 42.059 -0.043 0.000 0.896 480 L HN 0.324 nan 8.230 nan 0.000 0.432 481 Q N -0.519 119.225 119.800 -0.094 0.000 2.170 481 Q HA -0.235 4.105 4.340 0.000 0.000 0.203 481 Q C 2.207 178.145 176.000 -0.102 0.000 0.976 481 Q CA 1.344 57.104 55.803 -0.071 0.000 0.858 481 Q CB -0.142 28.572 28.738 -0.039 0.000 0.907 481 Q HN 0.387 nan 8.270 nan 0.000 0.433 482 R N 0.092 120.497 120.500 -0.158 0.000 2.276 482 R HA -0.039 4.301 4.340 0.000 0.000 0.196 482 R C 0.892 177.048 176.300 -0.241 0.000 0.961 482 R CA 0.646 56.644 56.100 -0.170 0.000 1.024 482 R CB 0.548 30.756 30.300 -0.154 0.000 0.940 482 R HN 0.117 nan 8.270 nan 0.000 0.480 483 E N -0.303 119.680 120.200 -0.362 0.000 2.536 483 E HA 0.183 4.533 4.350 0.000 0.000 0.220 483 E C 0.013 176.566 176.600 -0.078 0.000 0.876 483 E CA 0.249 56.449 56.400 -0.334 0.000 1.190 483 E CB 0.855 30.065 29.700 -0.817 0.000 1.191 483 E HN 0.271 nan 8.360 nan 0.000 0.557 484 A N 1.439 124.214 122.820 -0.074 0.000 2.583 484 A HA -0.033 4.287 4.320 0.000 0.000 0.231 484 A C 1.539 179.188 177.584 0.109 0.000 1.065 484 A CA 1.190 53.288 52.037 0.102 0.000 0.760 484 A CB 0.204 19.229 19.000 0.041 0.000 1.001 484 A HN 0.104 nan 8.150 nan 0.000 0.509 485 T N 1.451 116.085 114.554 0.133 0.000 2.732 485 T HA -0.040 4.310 4.350 0.000 0.000 0.261 485 T C 0.808 175.536 174.700 0.045 0.000 1.040 485 T CA 1.422 63.569 62.100 0.079 0.000 1.145 485 T CB -0.477 68.427 68.868 0.060 0.000 0.866 485 T HN 0.729 nan 8.240 nan 0.000 0.427 486 N N 1.595 120.320 118.700 0.041 0.000 2.430 486 N HA 0.394 5.134 4.740 0.000 0.000 0.298 486 N C -2.916 172.605 175.510 0.019 0.000 1.130 486 N CA -1.632 51.432 53.050 0.023 0.000 0.894 486 N CB 1.295 39.793 38.487 0.019 0.000 1.209 486 N HN 0.129 nan 8.380 nan 0.000 0.503 487 P HA 0.053 nan 4.420 nan 0.000 0.260 487 P C -2.211 175.091 177.300 0.003 0.000 1.185 487 P CA -0.326 62.776 63.100 0.002 0.000 0.763 487 P CB -0.123 31.576 31.700 -0.001 0.000 0.776 488 P HA 0.037 nan 4.420 nan 0.000 0.275 488 P C -0.742 176.555 177.300 -0.005 0.000 1.227 488 P CA -0.052 63.049 63.100 0.000 0.000 0.781 488 P CB 0.964 32.662 31.700 -0.004 0.000 0.906 489 V N 4.571 124.481 119.914 -0.006 0.000 2.304 489 V HA 0.324 4.444 4.120 0.000 0.000 0.269 489 V C -0.605 175.481 176.094 -0.014 0.000 1.036 489 V CA -0.693 61.602 62.300 -0.009 0.000 0.840 489 V CB -0.423 31.395 31.823 -0.009 0.000 1.036 489 V HN 0.227 nan 8.190 nan 0.000 0.466 490 I N 5.890 126.452 120.570 -0.013 0.000 2.306 490 I HA 0.353 4.523 4.170 0.000 0.000 0.288 490 I C 0.529 176.637 176.117 -0.016 0.000 1.036 490 I CA 0.198 61.488 61.300 -0.017 0.000 1.221 490 I CB 1.314 39.306 38.000 -0.013 0.000 1.385 490 I HN 0.700 nan 8.210 nan 0.000 0.472 491 Q N 4.185 123.974 119.800 -0.019 0.000 2.310 491 Q HA -0.019 4.321 4.340 0.000 0.000 0.315 491 Q C -0.326 175.665 176.000 -0.014 0.000 1.081 491 Q CA 0.676 56.469 55.803 -0.017 0.000 0.981 491 Q CB 0.597 29.322 28.738 -0.021 0.000 1.184 491 Q HN 0.509 nan 8.270 nan 0.000 0.389 492 E N 3.039 123.233 120.200 -0.011 0.000 2.244 492 E HA 0.335 4.685 4.350 0.000 0.000 0.260 492 E C -1.728 174.868 176.600 -0.007 0.000 0.884 492 E CA -0.404 55.991 56.400 -0.008 0.000 0.777 492 E CB 1.321 31.017 29.700 -0.007 0.000 1.197 492 E HN 0.557 nan 8.360 nan 0.000 0.416 493 E N 0.000 120.196 120.200 -0.007 0.000 2.725 493 E HA 0.000 4.350 4.350 0.000 0.000 0.291 493 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 493 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 493 E HN 0.000 nan 8.360 nan 0.000 0.440