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 1rfq_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.740 174.700 0.066 0.000 1.109 5 T CA 0.000 62.132 62.100 0.053 0.000 1.349 5 T CB 0.000 68.885 68.868 0.028 0.000 0.612 6 T N 0.903 115.521 114.554 0.106 0.000 2.859 6 T HA 0.906 5.256 4.350 -0.000 0.000 0.281 6 T C 0.239 174.991 174.700 0.086 0.000 1.005 6 T CA -0.218 61.911 62.100 0.049 0.000 1.025 6 T CB 1.955 70.768 68.868 -0.092 0.000 0.977 6 T HN 0.676 nan 8.240 nan 0.000 0.458 7 A N 2.457 125.337 122.820 0.101 0.000 2.247 7 A HA 0.909 5.229 4.320 -0.000 0.000 0.313 7 A C -0.546 177.126 177.584 0.148 0.000 1.109 7 A CA -1.057 51.062 52.037 0.136 0.000 0.890 7 A CB 0.580 19.761 19.000 0.301 0.000 1.239 7 A HN 0.899 nan 8.150 nan 0.000 0.506 8 L N -0.734 120.584 121.223 0.158 0.000 2.350 8 L HA 0.612 4.952 4.340 -0.000 0.000 0.260 8 L C -1.320 175.599 176.870 0.082 0.000 1.015 8 L CA -0.980 53.939 54.840 0.132 0.000 0.821 8 L CB 2.416 44.538 42.059 0.106 0.000 1.370 8 L HN 0.425 nan 8.230 nan 0.000 0.416 9 V N 0.443 120.379 119.914 0.037 0.000 2.444 9 V HA 0.377 4.497 4.120 -0.000 0.000 0.294 9 V C -0.767 175.434 176.094 0.178 0.000 1.022 9 V CA -0.642 61.578 62.300 -0.134 0.000 0.850 9 V CB 1.630 32.958 31.823 -0.826 0.000 0.992 9 V HN 0.845 nan 8.190 nan 0.000 0.426 10 C N 3.915 123.273 119.300 0.097 0.000 2.407 10 C HA 0.547 5.007 4.460 -0.000 0.000 0.328 10 C C -0.433 174.670 174.990 0.188 0.000 1.137 10 C CA -0.436 58.700 59.018 0.197 0.000 1.390 10 C CB 0.265 28.067 27.740 0.103 0.000 1.989 10 C HN 0.933 nan 8.230 nan 0.000 0.432 11 D N 4.025 124.605 120.400 0.301 0.000 2.468 11 D HA 0.175 4.815 4.640 -0.000 0.000 0.218 11 D C 0.895 177.226 176.300 0.051 0.000 1.155 11 D CA 0.229 54.336 54.000 0.178 0.000 0.924 11 D CB 0.396 41.351 40.800 0.259 0.000 1.029 11 D HN 0.635 nan 8.370 nan 0.000 0.515 12 N N 2.349 121.074 118.700 0.042 0.000 2.601 12 N HA -0.013 4.727 4.740 -0.000 0.000 0.201 12 N C 0.829 176.299 175.510 -0.068 0.000 1.355 12 N CA 0.065 53.110 53.050 -0.009 0.000 0.880 12 N CB -0.139 38.377 38.487 0.049 0.000 1.071 12 N HN 0.479 nan 8.380 nan 0.000 0.454 13 G N 0.649 109.407 108.800 -0.069 0.000 2.572 13 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 13 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 13 G C 1.110 175.947 174.900 -0.106 0.000 0.688 13 G CA 0.119 45.165 45.100 -0.089 0.000 1.025 13 G HN 0.212 nan 8.290 nan 0.000 0.313 14 S N 2.410 118.050 115.700 -0.101 0.000 2.422 14 S HA -0.238 4.232 4.470 -0.000 0.000 0.248 14 S C 2.164 176.688 174.600 -0.128 0.000 1.069 14 S CA 1.932 60.064 58.200 -0.113 0.000 1.214 14 S CB -0.366 62.772 63.200 -0.102 0.000 1.122 14 S HN 1.415 nan 8.310 nan 0.000 0.432 15 G N 0.020 108.749 108.800 -0.119 0.000 3.690 15 G HA2 0.596 4.556 3.960 -0.000 0.000 0.283 15 G HA3 0.596 4.556 3.960 -0.000 0.000 0.283 15 G C -0.223 174.636 174.900 -0.067 0.000 1.057 15 G CA -0.195 44.853 45.100 -0.087 0.000 0.821 15 G HN 0.305 nan 8.290 nan 0.000 0.526 16 L N -0.656 120.496 121.223 -0.119 0.000 2.671 16 L HA 0.574 4.914 4.340 -0.000 0.000 0.259 16 L C -1.372 175.346 176.870 -0.254 0.000 1.021 16 L CA -1.100 53.638 54.840 -0.170 0.000 0.871 16 L CB 2.770 44.746 42.059 -0.138 0.000 1.472 16 L HN -0.157 nan 8.230 nan 0.000 0.410 17 V N 1.037 120.707 119.914 -0.406 0.000 2.612 17 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 17 V C -1.013 174.860 176.094 -0.368 0.000 1.059 17 V CA -0.843 61.188 62.300 -0.448 0.000 0.886 17 V CB 1.740 33.089 31.823 -0.789 0.000 1.007 17 V HN 0.544 nan 8.190 nan 0.000 0.426 18 K N 2.889 123.193 120.400 -0.161 0.000 2.207 18 K HA 0.980 5.300 4.320 -0.000 0.000 0.255 18 K C -0.270 176.229 176.600 -0.169 0.000 0.941 18 K CA -0.198 55.977 56.287 -0.188 0.000 0.825 18 K CB 2.232 34.681 32.500 -0.085 0.000 1.119 18 K HN 1.038 nan 8.250 nan 0.000 0.430 19 A N 0.537 123.134 122.820 -0.372 0.000 2.602 19 A HA 0.926 5.246 4.320 -0.000 0.000 0.290 19 A C -0.570 176.830 177.584 -0.307 0.000 1.114 19 A CA -0.065 51.947 52.037 -0.042 0.000 0.683 19 A CB 1.608 20.610 19.000 0.002 0.000 1.281 19 A HN 0.728 nan 8.150 nan 0.000 0.416 20 G N -1.156 107.682 108.800 0.063 0.000 2.435 20 G HA2 0.557 4.517 3.960 -0.000 0.000 0.228 20 G HA3 0.557 4.517 3.960 -0.000 0.000 0.228 20 G C -1.805 172.995 174.900 -0.167 0.000 1.198 20 G CA -0.433 44.537 45.100 -0.217 0.000 0.948 20 G HN 0.796 nan 8.290 nan 0.000 0.487 21 F N 1.346 121.471 119.950 0.291 0.000 2.522 21 F HA 0.792 5.319 4.527 -0.000 0.000 0.324 21 F C 0.982 176.842 175.800 0.099 0.000 1.077 21 F CA -0.355 57.721 58.000 0.126 0.000 0.944 21 F CB 1.766 40.783 39.000 0.029 0.000 1.175 21 F HN 0.726 nan 8.300 nan 0.000 0.468 22 A N 1.266 124.205 122.820 0.199 0.000 2.577 22 A HA 0.402 4.722 4.320 -0.000 0.000 0.233 22 A C 1.410 179.034 177.584 0.066 0.000 1.076 22 A CA 0.862 52.917 52.037 0.030 0.000 0.767 22 A CB -0.957 18.062 19.000 0.032 0.000 1.017 22 A HN 1.703 nan 8.150 nan 0.000 0.511 23 G N 0.728 109.522 108.800 -0.010 0.000 5.359 23 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.333 23 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.333 23 G C 0.244 175.204 174.900 0.101 0.000 1.365 23 G CA 0.683 45.796 45.100 0.022 0.000 1.008 23 G HN 1.131 nan 8.290 nan 0.000 0.816 24 D N 2.838 123.349 120.400 0.185 0.000 5.758 24 D HA 0.091 4.731 4.640 -0.000 0.000 0.222 24 D C 1.308 177.748 176.300 0.234 0.000 1.450 24 D CA 1.316 55.453 54.000 0.229 0.000 0.892 24 D CB -0.389 40.629 40.800 0.363 0.000 1.395 24 D HN 0.854 nan 8.370 nan 0.000 0.804 25 D N 0.250 120.729 120.400 0.131 0.000 2.417 25 D HA -0.010 4.630 4.640 -0.000 0.000 0.240 25 D C -0.070 176.247 176.300 0.027 0.000 1.062 25 D CA 0.142 54.198 54.000 0.093 0.000 0.959 25 D CB 0.189 41.016 40.800 0.045 0.000 0.877 25 D HN 0.310 nan 8.370 nan 0.000 0.528 26 A N 0.358 123.178 122.820 0.001 0.000 2.455 26 A HA 0.565 4.885 4.320 -0.000 0.000 0.300 26 A C -2.890 174.444 177.584 -0.417 0.000 1.040 26 A CA -1.658 50.251 52.037 -0.213 0.000 0.697 26 A CB 1.616 20.499 19.000 -0.195 0.000 1.265 26 A HN 0.054 nan 8.150 nan 0.000 0.407 27 P HA 0.239 nan 4.420 nan 0.000 0.287 27 P C 0.145 177.001 177.300 -0.740 0.000 1.307 27 P CA -0.218 62.038 63.100 -1.406 0.000 0.777 27 P CB 1.077 31.175 31.700 -2.671 0.000 0.883 28 R N 2.320 122.517 120.500 -0.504 0.000 2.189 28 R HA 0.063 4.403 4.340 -0.000 0.000 0.223 28 R C 0.987 177.106 176.300 -0.301 0.000 1.092 28 R CA 0.758 56.652 56.100 -0.343 0.000 0.989 28 R CB 0.034 30.152 30.300 -0.303 0.000 0.876 28 R HN 0.502 nan 8.270 nan 0.000 0.457 29 A N 0.880 123.491 122.820 -0.348 0.000 2.324 29 A HA 0.602 4.922 4.320 -0.000 0.000 0.330 29 A C -0.826 176.637 177.584 -0.202 0.000 1.165 29 A CA -0.429 51.488 52.037 -0.200 0.000 0.813 29 A CB 1.747 20.664 19.000 -0.137 0.000 1.197 29 A HN -0.016 nan 8.150 nan 0.000 0.484 30 V N 3.088 122.977 119.914 -0.041 0.000 2.781 30 V HA 0.511 4.630 4.120 -0.000 0.000 0.289 30 V C -1.207 174.954 176.094 0.111 0.000 1.275 30 V CA -0.259 62.013 62.300 -0.046 0.000 0.936 30 V CB 0.980 32.787 31.823 -0.028 0.000 1.074 30 V HN 1.374 nan 8.190 nan 0.000 0.444 31 F N 4.198 124.128 119.950 -0.033 0.000 2.877 31 F HA 0.879 5.406 4.527 -0.000 0.000 0.319 31 F C -3.069 172.741 175.800 0.017 0.000 1.174 31 F CA -2.322 55.678 58.000 0.000 0.000 0.903 31 F CB 1.442 40.456 39.000 0.023 0.000 1.357 31 F HN 0.263 nan 8.300 nan 0.000 0.472 32 P HA 0.073 nan 4.420 nan 0.000 0.275 32 P C -0.318 177.201 177.300 0.364 0.000 1.276 32 P CA 0.206 63.481 63.100 0.291 0.000 0.782 32 P CB 1.296 33.127 31.700 0.218 0.000 0.851 33 S N 4.190 119.929 115.700 0.065 0.000 4.085 33 S HA 0.223 4.693 4.470 -0.000 0.000 0.189 33 S C 0.346 175.009 174.600 0.104 0.000 1.392 33 S CA -0.498 57.728 58.200 0.044 0.000 0.972 33 S CB -1.767 61.365 63.200 -0.114 0.000 1.482 33 S HN 0.289 nan 8.310 nan 0.000 0.446 34 I N -0.207 120.449 120.570 0.143 0.000 2.828 34 I HA 0.757 4.926 4.170 -0.000 0.000 0.302 34 I C -0.710 175.431 176.117 0.040 0.000 1.101 34 I CA -1.407 59.920 61.300 0.045 0.000 1.031 34 I CB 1.696 39.657 38.000 -0.066 0.000 1.231 34 I HN -0.060 nan 8.210 nan 0.000 0.427 35 V N 1.852 121.766 119.914 0.000 0.000 2.789 35 V HA 1.015 5.135 4.120 -0.000 0.000 0.311 35 V C 0.144 176.241 176.094 0.006 0.000 1.073 35 V CA -0.323 61.984 62.300 0.011 0.000 0.921 35 V CB 1.462 33.293 31.823 0.012 0.000 1.009 35 V HN 1.256 nan 8.190 nan 0.000 0.426 36 G N 2.937 111.769 108.800 0.053 0.000 2.698 36 G HA2 0.796 4.756 3.960 -0.000 0.000 0.293 36 G HA3 0.796 4.756 3.960 -0.000 0.000 0.293 36 G C -1.532 173.520 174.900 0.254 0.000 1.437 36 G CA -0.786 44.368 45.100 0.091 0.000 0.852 36 G HN 0.606 nan 8.290 nan 0.000 0.499 37 R N -0.289 120.354 120.500 0.239 0.000 2.906 37 R HA 0.516 4.856 4.340 -0.000 0.000 0.258 37 R C -2.950 173.521 176.300 0.285 0.000 1.156 37 R CA -1.781 54.545 56.100 0.378 0.000 0.996 37 R CB 1.816 32.187 30.300 0.119 0.000 1.259 37 R HN 0.293 nan 8.270 nan 0.000 0.462 38 P HA 0.173 nan 4.420 nan 0.000 0.276 38 P C -0.248 177.133 177.300 0.136 0.000 1.235 38 P CA -0.172 63.029 63.100 0.168 0.000 0.772 38 P CB 0.737 32.543 31.700 0.177 0.000 0.871 39 R N 2.146 122.702 120.500 0.093 0.000 2.119 39 R HA -0.164 4.176 4.340 -0.000 0.000 0.246 39 R C 0.754 177.132 176.300 0.131 0.000 1.146 39 R CA 1.426 57.575 56.100 0.082 0.000 0.962 39 R CB -1.364 28.959 30.300 0.038 0.000 0.863 39 R HN 0.723 nan 8.270 nan 0.000 0.442 52 S N -0.573 114.806 115.700 -0.534 0.000 2.638 52 S HA 0.751 5.221 4.470 -0.000 0.000 0.274 52 S C -1.695 172.422 174.600 -0.806 0.000 1.157 52 S CA -0.675 57.176 58.200 -0.581 0.000 0.826 52 S CB 1.868 64.934 63.200 -0.223 0.000 1.139 52 S HN 0.111 nan 8.310 nan 0.000 0.474 53 Y N -0.170 120.103 120.300 -0.046 0.000 2.322 53 Y HA 0.671 5.221 4.550 -0.000 0.000 0.324 53 Y C -0.342 175.495 175.900 -0.104 0.000 1.027 53 Y CA -0.997 57.056 58.100 -0.078 0.000 1.179 53 Y CB 1.552 39.970 38.460 -0.070 0.000 1.136 53 Y HN 0.696 nan 8.280 nan 0.000 0.449 54 V N 3.680 123.558 119.914 -0.060 0.000 2.667 54 V HA 0.971 5.091 4.120 -0.000 0.000 0.308 54 V C 0.285 176.199 176.094 -0.301 0.000 1.048 54 V CA 0.568 62.788 62.300 -0.134 0.000 0.928 54 V CB 1.136 32.886 31.823 -0.122 0.000 1.004 54 V HN 1.155 nan 8.190 nan 0.000 0.444 55 G N 5.379 114.109 108.800 -0.116 0.000 2.548 55 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.208 55 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.208 55 G C -0.174 174.722 174.900 -0.007 0.000 1.308 55 G CA 0.211 45.274 45.100 -0.063 0.000 0.924 55 G HN 0.940 nan 8.290 nan 0.000 0.540 56 D N 0.565 120.972 120.400 0.011 0.000 2.378 56 D HA 0.205 4.845 4.640 -0.000 0.000 0.227 56 D C 1.842 178.123 176.300 -0.032 0.000 1.012 56 D CA 1.247 55.250 54.000 0.005 0.000 0.905 56 D CB 0.155 40.969 40.800 0.023 0.000 0.895 56 D HN 0.645 nan 8.370 nan 0.000 0.532 57 E N 0.956 121.121 120.200 -0.058 0.000 2.047 57 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 57 E C 2.208 178.765 176.600 -0.071 0.000 0.987 57 E CA 1.056 57.418 56.400 -0.063 0.000 0.799 57 E CB -0.111 29.550 29.700 -0.065 0.000 0.752 57 E HN 0.324 nan 8.360 nan 0.000 0.449 58 A N 1.534 124.324 122.820 -0.051 0.000 2.024 58 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 58 A C 2.158 179.695 177.584 -0.078 0.000 1.164 58 A CA 1.923 53.927 52.037 -0.055 0.000 0.643 58 A CB -0.605 18.380 19.000 -0.025 0.000 0.806 58 A HN 0.255 nan 8.150 nan 0.000 0.451 59 Q N 1.794 121.558 119.800 -0.060 0.000 1.985 59 Q HA -0.172 4.168 4.340 -0.000 0.000 0.207 59 Q C 1.348 177.309 176.000 -0.065 0.000 0.996 59 Q CA 2.497 58.267 55.803 -0.055 0.000 0.851 59 Q CB -1.209 27.511 28.738 -0.031 0.000 0.921 59 Q HN 0.595 nan 8.270 nan 0.000 0.418 60 S N -0.038 115.621 115.700 -0.069 0.000 4.085 60 S HA 0.279 4.748 4.470 -0.000 0.000 0.189 60 S C -0.142 174.394 174.600 -0.107 0.000 1.392 60 S CA -0.262 57.893 58.200 -0.074 0.000 0.972 60 S CB -0.229 62.932 63.200 -0.065 0.000 1.482 60 S HN 0.501 nan 8.310 nan 0.000 0.446 61 K N 0.185 120.521 120.400 -0.107 0.000 2.612 61 K HA 0.144 4.464 4.320 -0.000 0.000 0.199 61 K C 1.190 177.733 176.600 -0.095 0.000 1.520 61 K CA -0.419 55.787 56.287 -0.134 0.000 1.039 61 K CB -0.055 32.319 32.500 -0.210 0.000 1.286 61 K HN 0.296 nan 8.250 nan 0.000 0.622 62 R N 2.225 122.682 120.500 -0.071 0.000 2.267 62 R HA -0.187 4.152 4.340 -0.000 0.000 0.259 62 R C 1.507 177.783 176.300 -0.041 0.000 1.192 62 R CA 2.358 58.428 56.100 -0.051 0.000 1.013 62 R CB -0.815 29.464 30.300 -0.035 0.000 0.877 62 R HN 0.349 nan 8.270 nan 0.000 0.474 63 G N -0.197 108.575 108.800 -0.046 0.000 2.572 63 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.214 63 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.214 63 G C 1.460 176.337 174.900 -0.038 0.000 1.246 63 G CA 0.418 45.496 45.100 -0.036 0.000 0.835 63 G HN 0.371 nan 8.290 nan 0.000 0.551 64 I N -0.404 120.132 120.570 -0.058 0.000 2.546 64 I HA 0.184 4.354 4.170 -0.000 0.000 0.255 64 I C 0.087 176.178 176.117 -0.043 0.000 1.163 64 I CA 0.164 61.433 61.300 -0.051 0.000 1.457 64 I CB 0.132 38.082 38.000 -0.083 0.000 1.092 64 I HN -0.053 nan 8.210 nan 0.000 0.434 65 L N 0.184 121.366 121.223 -0.070 0.000 2.334 65 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 65 L C 0.704 177.557 176.870 -0.027 0.000 1.036 65 L CA 0.205 55.020 54.840 -0.040 0.000 0.807 65 L CB 1.658 43.672 42.059 -0.076 0.000 1.231 65 L HN 0.044 nan 8.230 nan 0.000 0.438 66 T N -0.720 113.830 114.554 -0.007 0.000 3.339 66 T HA 0.282 4.632 4.350 -0.000 0.000 0.292 66 T C 0.179 174.861 174.700 -0.029 0.000 1.012 66 T CA -0.562 61.530 62.100 -0.014 0.000 0.937 66 T CB -0.820 68.052 68.868 0.007 0.000 1.164 66 T HN 0.406 nan 8.240 nan 0.000 0.509 67 L N 0.160 121.356 121.223 -0.045 0.000 2.769 67 L HA 0.164 4.504 4.340 -0.000 0.000 0.293 67 L C -0.369 176.413 176.870 -0.146 0.000 1.224 67 L CA 0.147 54.943 54.840 -0.074 0.000 0.906 67 L CB 0.050 42.051 42.059 -0.097 0.000 1.193 67 L HN -0.071 nan 8.230 nan 0.000 0.488 68 K N 3.545 123.889 120.400 -0.092 0.000 2.207 68 K HA 0.469 4.789 4.320 -0.000 0.000 0.255 68 K C -0.726 175.861 176.600 -0.022 0.000 0.941 68 K CA -0.710 55.545 56.287 -0.054 0.000 0.825 68 K CB 1.582 34.105 32.500 0.039 0.000 1.119 68 K HN 0.459 nan 8.250 nan 0.000 0.430 69 Y N 0.912 121.191 120.300 -0.035 0.000 2.304 69 Y HA 0.205 4.755 4.550 -0.000 0.000 0.327 69 Y C -1.379 174.472 175.900 -0.082 0.000 1.209 69 Y CA -2.533 55.534 58.100 -0.056 0.000 1.299 69 Y CB -0.535 37.883 38.460 -0.071 0.000 1.249 69 Y HN 0.440 nan 8.280 nan 0.000 0.519 70 P HA -0.141 nan 4.420 nan 0.000 0.201 70 P C 0.113 177.336 177.300 -0.129 0.000 0.995 70 P CA 0.781 63.837 63.100 -0.073 0.000 0.866 70 P CB 0.161 31.781 31.700 -0.134 0.000 0.652 71 I N 0.483 120.952 120.570 -0.167 0.000 2.872 71 I HA -0.127 4.043 4.170 -0.000 0.000 0.287 71 I C 0.798 176.818 176.117 -0.161 0.000 1.197 71 I CA 0.767 61.956 61.300 -0.185 0.000 1.390 71 I CB -0.457 37.438 38.000 -0.176 0.000 1.400 71 I HN 0.072 nan 8.210 nan 0.000 0.544 72 E N 5.900 126.009 120.200 -0.151 0.000 2.046 72 E HA 0.200 4.550 4.350 -0.000 0.000 0.279 72 E C -0.219 176.344 176.600 -0.062 0.000 0.989 72 E CA -0.516 55.804 56.400 -0.134 0.000 0.798 72 E CB 0.247 29.905 29.700 -0.071 0.000 1.086 72 E HN 0.500 nan 8.360 nan 0.000 0.399 73 H N 2.793 121.807 119.070 -0.093 0.000 2.655 73 H HA -0.283 4.273 4.556 -0.000 0.000 0.313 73 H C 1.082 176.365 175.328 -0.075 0.000 1.141 73 H CA 1.011 57.016 56.048 -0.072 0.000 1.138 73 H CB -0.981 28.761 29.762 -0.033 0.000 1.446 73 H HN 0.947 nan 8.280 nan 0.000 0.415 74 G N -1.208 107.567 108.800 -0.041 0.000 2.253 74 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.251 74 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.251 74 G C 0.374 175.242 174.900 -0.054 0.000 0.998 74 G CA 0.199 45.266 45.100 -0.054 0.000 0.621 74 G HN 0.496 nan 8.290 nan 0.000 0.524 75 I N 1.399 121.944 120.570 -0.042 0.000 2.493 75 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 75 I C 0.990 177.008 176.117 -0.165 0.000 0.998 75 I CA -1.260 60.002 61.300 -0.063 0.000 1.137 75 I CB 1.320 39.321 38.000 0.001 0.000 1.310 75 I HN 0.000 nan 8.210 nan 0.000 0.445 76 I N 3.893 124.284 120.570 -0.299 0.000 3.494 76 I HA 0.070 4.240 4.170 -0.000 0.000 0.266 76 I C 1.259 177.061 176.117 -0.524 0.000 1.264 76 I CA 0.835 61.782 61.300 -0.588 0.000 1.230 76 I CB 0.258 37.545 38.000 -1.188 0.000 1.420 76 I HN 0.851 nan 8.210 nan 0.000 0.675 77 T N -2.789 111.369 114.554 -0.660 0.000 3.797 77 T HA 0.055 4.405 4.350 -0.000 0.000 0.246 77 T C 0.385 174.953 174.700 -0.220 0.000 0.833 77 T CA -0.220 61.696 62.100 -0.307 0.000 1.120 77 T CB -0.454 68.337 68.868 -0.128 0.000 0.984 77 T HN 0.378 nan 8.240 nan 0.000 0.381 78 N N 0.942 119.533 118.700 -0.182 0.000 3.229 78 N HA 0.209 4.949 4.740 -0.000 0.000 0.275 78 N C 0.252 175.751 175.510 -0.018 0.000 1.225 78 N CA -0.685 52.359 53.050 -0.011 0.000 1.119 78 N CB -0.563 37.926 38.487 0.004 0.000 1.392 78 N HN 0.494 nan 8.380 nan 0.000 0.520 79 W N 1.725 123.040 121.300 0.025 0.000 2.285 79 W HA -0.252 4.408 4.660 -0.000 0.000 0.333 79 W C 1.832 178.376 176.519 0.042 0.000 1.290 79 W CA 1.397 58.765 57.345 0.039 0.000 1.234 79 W CB -0.726 28.788 29.460 0.091 0.000 1.154 79 W HN 0.340 nan 8.180 nan 0.000 0.463 80 D N -0.363 120.230 120.400 0.322 0.000 2.263 80 D HA -0.267 4.373 4.640 -0.000 0.000 0.193 80 D C 1.361 177.735 176.300 0.124 0.000 1.013 80 D CA 2.372 56.488 54.000 0.193 0.000 0.892 80 D CB -0.766 40.119 40.800 0.142 0.000 0.909 80 D HN 0.303 nan 8.370 nan 0.000 0.449 81 D N -0.409 120.040 120.400 0.081 0.000 2.085 81 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 81 D C 1.967 178.254 176.300 -0.023 0.000 0.981 81 D CA 0.632 54.646 54.000 0.024 0.000 0.834 81 D CB -0.112 40.687 40.800 -0.001 0.000 0.992 81 D HN -0.045 nan 8.370 nan 0.000 0.457 82 M N 1.140 120.665 119.600 -0.124 0.000 2.195 82 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 82 M C 1.387 177.495 176.300 -0.319 0.000 1.066 82 M CA 1.527 56.627 55.300 -0.334 0.000 1.089 82 M CB -0.326 31.930 32.600 -0.573 0.000 1.377 82 M HN 0.070 nan 8.290 nan 0.000 0.411 83 E N -0.247 119.950 120.200 -0.006 0.000 2.086 83 E HA -0.308 4.041 4.350 -0.000 0.000 0.200 83 E C 2.019 178.858 176.600 0.398 0.000 1.012 83 E CA 1.780 58.391 56.400 0.351 0.000 0.812 83 E CB -0.476 29.429 29.700 0.341 0.000 0.743 83 E HN 0.475 nan 8.360 nan 0.000 0.453 84 K N 1.374 121.908 120.400 0.223 0.000 2.026 84 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 84 K C 1.953 178.758 176.600 0.341 0.000 1.048 84 K CA 1.035 57.479 56.287 0.262 0.000 0.929 84 K CB -0.447 32.132 32.500 0.131 0.000 0.713 84 K HN 0.080 nan 8.250 nan 0.000 0.439 85 I N -0.327 120.364 120.570 0.202 0.000 2.065 85 I HA -0.400 3.770 4.170 -0.000 0.000 0.236 85 I C 2.074 178.444 176.117 0.421 0.000 1.028 85 I CA 1.862 63.317 61.300 0.259 0.000 1.299 85 I CB -0.484 37.522 38.000 0.009 0.000 1.015 85 I HN 0.330 nan 8.210 nan 0.000 0.396 86 W N 0.524 122.032 121.300 0.347 0.000 2.301 86 W HA -0.313 4.346 4.660 -0.000 0.000 0.325 86 W C 2.752 179.597 176.519 0.544 0.000 1.250 86 W CA 2.067 59.587 57.345 0.292 0.000 1.261 86 W CB -1.769 27.877 29.460 0.309 0.000 1.157 86 W HN 0.390 nan 8.180 nan 0.000 0.473 87 H N -0.538 119.110 119.070 0.964 0.000 2.267 87 H HA -0.306 4.250 4.556 -0.000 0.000 0.291 87 H C 2.230 177.992 175.328 0.722 0.000 1.094 87 H CA 2.770 59.330 56.048 0.853 0.000 1.227 87 H CB -1.102 28.913 29.762 0.422 0.000 1.351 87 H HN 0.172 nan 8.280 nan 0.000 0.483 88 H N -0.095 119.164 119.070 0.314 0.000 2.520 88 H HA -0.106 4.450 4.556 -0.000 0.000 0.295 88 H C 1.446 176.813 175.328 0.065 0.000 1.096 88 H CA 1.897 57.989 56.048 0.073 0.000 1.249 88 H CB -0.427 29.310 29.762 -0.042 0.000 1.365 88 H HN 0.446 nan 8.280 nan 0.000 0.556 89 T N 0.184 114.752 114.554 0.023 0.000 2.849 89 T HA -0.047 4.303 4.350 -0.000 0.000 0.230 89 T C 1.567 176.240 174.700 -0.045 0.000 1.071 89 T CA 1.176 63.166 62.100 -0.184 0.000 1.559 89 T CB -0.784 67.878 68.868 -0.344 0.000 1.141 89 T HN 0.312 nan 8.240 nan 0.000 0.417 90 F N 0.987 120.986 119.950 0.082 0.000 2.076 90 F HA -0.261 4.266 4.527 -0.000 0.000 0.294 90 F C 2.050 177.655 175.800 -0.326 0.000 1.078 90 F CA 1.393 59.312 58.000 -0.134 0.000 1.247 90 F CB -1.779 37.066 39.000 -0.258 0.000 0.984 90 F HN 0.259 nan 8.300 nan 0.000 0.491 91 Y N 0.021 120.475 120.300 0.257 0.000 2.586 91 Y HA -0.001 4.549 4.550 -0.000 0.000 0.240 91 Y C 2.307 178.228 175.900 0.035 0.000 0.998 91 Y CA 1.180 59.334 58.100 0.090 0.000 1.019 91 Y CB -1.384 37.053 38.460 -0.038 0.000 1.047 91 Y HN -0.107 nan 8.280 nan 0.000 0.468 92 N N -0.100 118.736 118.700 0.227 0.000 2.322 92 N HA -0.183 4.556 4.740 -0.000 0.000 0.189 92 N C 0.992 176.541 175.510 0.064 0.000 1.012 92 N CA 1.041 54.180 53.050 0.149 0.000 0.880 92 N CB 0.030 38.652 38.487 0.225 0.000 0.967 92 N HN 0.403 nan 8.380 nan 0.000 0.439 93 E N 0.649 120.847 120.200 -0.004 0.000 3.522 93 E HA 0.152 4.502 4.350 -0.000 0.000 0.375 93 E C 1.825 178.393 176.600 -0.053 0.000 0.507 93 E CA -0.196 56.139 56.400 -0.109 0.000 1.936 93 E CB -0.642 28.893 29.700 -0.275 0.000 2.246 93 E HN -0.036 nan 8.360 nan 0.000 0.492 94 L N 1.234 122.410 121.223 -0.077 0.000 2.197 94 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 94 L C 0.228 177.111 176.870 0.021 0.000 1.095 94 L CA 1.038 55.855 54.840 -0.038 0.000 0.764 94 L CB -0.770 41.246 42.059 -0.072 0.000 0.897 94 L HN 0.232 nan 8.230 nan 0.000 0.436 95 R N -0.597 119.903 120.500 0.001 0.000 2.994 95 R HA -0.093 4.247 4.340 -0.000 0.000 0.267 95 R C -0.590 175.708 176.300 -0.003 0.000 0.914 95 R CA 0.863 56.961 56.100 -0.003 0.000 0.668 95 R CB -2.502 27.817 30.300 0.031 0.000 1.524 95 R HN 0.315 nan 8.270 nan 0.000 0.478 96 V N -3.353 116.515 119.914 -0.076 0.000 3.202 96 V HA 0.976 5.096 4.120 -0.000 0.000 0.306 96 V C -0.479 175.563 176.094 -0.087 0.000 1.283 96 V CA -0.686 61.635 62.300 0.035 0.000 1.065 96 V CB 2.650 34.600 31.823 0.211 0.000 1.079 96 V HN 0.572 nan 8.190 nan 0.000 0.448 97 A N 1.653 124.526 122.820 0.088 0.000 2.292 97 A HA 0.901 5.221 4.320 -0.000 0.000 0.319 97 A C -1.646 175.963 177.584 0.043 0.000 1.206 97 A CA -1.461 50.556 52.037 -0.033 0.000 0.835 97 A CB 1.128 20.067 19.000 -0.102 0.000 1.164 97 A HN 0.809 nan 8.150 nan 0.000 0.505 98 P HA -0.098 nan 4.420 nan 0.000 0.213 98 P C 0.852 178.142 177.300 -0.016 0.000 1.176 98 P CA 1.053 64.139 63.100 -0.024 0.000 0.894 98 P CB 0.079 31.608 31.700 -0.284 0.000 0.771 99 E N 0.897 121.078 120.200 -0.031 0.000 2.533 99 E HA -0.181 4.169 4.350 -0.000 0.000 0.203 99 E C 1.133 177.679 176.600 -0.090 0.000 1.101 99 E CA 0.816 57.202 56.400 -0.023 0.000 0.894 99 E CB -0.676 29.021 29.700 -0.005 0.000 0.843 99 E HN 0.436 nan 8.360 nan 0.000 0.552 100 E N -0.200 119.882 120.200 -0.197 0.000 2.601 100 E HA 0.050 4.400 4.350 -0.000 0.000 0.219 100 E C -0.509 175.799 176.600 -0.487 0.000 0.964 100 E CA -0.180 56.009 56.400 -0.351 0.000 1.050 100 E CB 0.380 29.806 29.700 -0.456 0.000 1.068 100 E HN 0.189 nan 8.360 nan 0.000 0.496 101 H N -0.208 118.848 119.070 -0.024 0.000 2.771 101 H HA 0.353 4.909 4.556 -0.000 0.000 0.361 101 H C -2.619 172.627 175.328 -0.138 0.000 1.108 101 H CA -2.393 53.631 56.048 -0.041 0.000 1.201 101 H CB 1.450 31.233 29.762 0.036 0.000 1.681 101 H HN -0.011 nan 8.280 nan 0.000 0.534 102 P HA 0.080 nan 4.420 nan 0.000 0.269 102 P C -0.301 176.727 177.300 -0.453 0.000 1.217 102 P CA 0.297 63.088 63.100 -0.516 0.000 0.783 102 P CB 0.698 32.043 31.700 -0.591 0.000 0.898 103 T N 1.963 116.022 114.554 -0.825 0.000 2.893 103 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 103 T C -0.912 174.041 174.700 0.422 0.000 1.027 103 T CA -0.458 61.503 62.100 -0.232 0.000 0.988 103 T CB 0.658 69.410 68.868 -0.194 0.000 1.043 103 T HN 0.205 nan 8.240 nan 0.000 0.461 104 L N 3.410 124.959 121.223 0.543 0.000 2.408 104 L HA 0.754 5.093 4.340 -0.000 0.000 0.268 104 L C -1.762 175.230 176.870 0.203 0.000 0.986 104 L CA -0.946 54.223 54.840 0.548 0.000 0.820 104 L CB 1.441 43.732 42.059 0.388 0.000 1.303 104 L HN 0.553 nan 8.230 nan 0.000 0.411 105 L N 2.577 123.902 121.223 0.169 0.000 2.431 105 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 105 L C -0.181 176.741 176.870 0.088 0.000 0.978 105 L CA -0.669 54.227 54.840 0.095 0.000 0.822 105 L CB 2.481 44.576 42.059 0.060 0.000 1.310 105 L HN 0.584 nan 8.230 nan 0.000 0.409 106 T N -1.155 113.436 114.554 0.063 0.000 2.794 106 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 106 T C -0.032 174.696 174.700 0.047 0.000 0.949 106 T CA -0.715 61.407 62.100 0.036 0.000 1.101 106 T CB 0.666 69.541 68.868 0.011 0.000 0.905 106 T HN 0.674 nan 8.240 nan 0.000 0.516 107 E N 2.839 123.063 120.200 0.040 0.000 2.322 107 E HA 0.580 4.930 4.350 -0.000 0.000 0.257 107 E C -0.402 176.200 176.600 0.004 0.000 1.155 107 E CA -1.402 55.024 56.400 0.044 0.000 0.936 107 E CB 0.935 30.670 29.700 0.058 0.000 1.130 107 E HN 0.750 nan 8.360 nan 0.000 0.465 108 A N 1.383 124.205 122.820 0.003 0.000 2.289 108 A HA 0.369 4.689 4.320 -0.000 0.000 0.298 108 A C -2.261 175.294 177.584 -0.047 0.000 1.208 108 A CA -1.867 50.139 52.037 -0.051 0.000 0.845 108 A CB 0.127 19.105 19.000 -0.036 0.000 1.125 108 A HN 0.387 nan 8.150 nan 0.000 0.517 109 P HA 0.143 nan 4.420 nan 0.000 0.247 109 P C -0.328 177.026 177.300 0.089 0.000 1.147 109 P CA 0.796 63.876 63.100 -0.034 0.000 0.964 109 P CB -0.395 31.243 31.700 -0.103 0.000 0.944 110 L N -0.229 121.042 121.223 0.081 0.000 3.471 110 L HA -0.232 4.108 4.340 -0.000 0.000 0.454 110 L C 0.350 177.273 176.870 0.089 0.000 1.286 110 L CA -0.152 54.744 54.840 0.092 0.000 0.872 110 L CB -1.740 40.380 42.059 0.102 0.000 1.842 110 L HN 0.391 nan 8.230 nan 0.000 0.801 111 N N 1.408 120.154 118.700 0.077 0.000 2.499 111 N HA 0.564 5.304 4.740 -0.000 0.000 0.281 111 N C -2.079 173.487 175.510 0.094 0.000 1.098 111 N CA -1.280 51.821 53.050 0.085 0.000 0.979 111 N CB 1.086 39.626 38.487 0.087 0.000 1.121 111 N HN -0.041 nan 8.380 nan 0.000 0.466 112 P HA 0.065 nan 4.420 nan 0.000 0.268 112 P C 0.047 177.405 177.300 0.097 0.000 1.208 112 P CA -0.048 63.106 63.100 0.090 0.000 0.777 112 P CB 0.585 32.347 31.700 0.104 0.000 0.875 113 K N 1.562 121.987 120.400 0.042 0.000 2.211 113 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 113 K C 1.899 178.552 176.600 0.088 0.000 1.050 113 K CA 1.497 57.786 56.287 0.004 0.000 0.945 113 K CB -0.646 31.759 32.500 -0.160 0.000 0.732 113 K HN 0.465 nan 8.250 nan 0.000 0.451 114 A N 1.625 124.496 122.820 0.085 0.000 1.841 114 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 114 A C 1.838 179.504 177.584 0.137 0.000 1.199 114 A CA 2.176 54.266 52.037 0.089 0.000 0.621 114 A CB -0.888 18.159 19.000 0.079 0.000 0.835 114 A HN 0.294 nan 8.150 nan 0.000 0.445 115 N N -0.508 118.340 118.700 0.247 0.000 2.037 115 N HA -0.229 4.511 4.740 -0.000 0.000 0.196 115 N C 1.669 177.413 175.510 0.389 0.000 1.034 115 N CA 1.807 55.145 53.050 0.480 0.000 0.861 115 N CB -0.437 38.325 38.487 0.459 0.000 1.039 115 N HN 0.569 nan 8.380 nan 0.000 0.427 116 R N 1.233 121.908 120.500 0.291 0.000 2.410 116 R HA -0.186 4.154 4.340 -0.000 0.000 0.207 116 R C 1.449 177.891 176.300 0.237 0.000 1.020 116 R CA 2.146 58.410 56.100 0.273 0.000 0.796 116 R CB -0.755 29.766 30.300 0.368 0.000 0.771 116 R HN 0.324 nan 8.270 nan 0.000 0.435 117 E N -0.152 120.193 120.200 0.242 0.000 2.444 117 E HA -0.296 4.054 4.350 -0.000 0.000 0.205 117 E C 1.621 178.312 176.600 0.151 0.000 1.054 117 E CA 1.303 57.817 56.400 0.190 0.000 0.873 117 E CB -0.093 29.735 29.700 0.213 0.000 0.793 117 E HN 0.242 nan 8.360 nan 0.000 0.549 118 K N 1.020 121.497 120.400 0.128 0.000 1.992 118 K HA -0.079 4.241 4.320 -0.000 0.000 0.210 118 K C 2.141 178.861 176.600 0.199 0.000 1.036 118 K CA 1.407 57.721 56.287 0.045 0.000 0.946 118 K CB -0.046 32.298 32.500 -0.261 0.000 0.742 118 K HN 0.069 nan 8.250 nan 0.000 0.442 119 M N -0.037 119.791 119.600 0.381 0.000 2.358 119 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 119 M C 1.324 177.669 176.300 0.076 0.000 1.064 119 M CA 1.760 57.276 55.300 0.359 0.000 1.093 119 M CB -1.235 31.649 32.600 0.473 0.000 1.401 119 M HN 0.013 nan 8.290 nan 0.000 0.440 120 T N 1.733 116.330 114.554 0.071 0.000 2.770 120 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 120 T C 2.034 176.691 174.700 -0.072 0.000 1.039 120 T CA 1.964 64.039 62.100 -0.041 0.000 1.142 120 T CB -0.257 68.635 68.868 0.041 0.000 0.868 120 T HN 0.586 nan 8.240 nan 0.000 0.435 121 Q N 0.971 120.809 119.800 0.064 0.000 2.020 121 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 121 Q C 2.307 178.346 176.000 0.064 0.000 0.974 121 Q CA 1.171 57.005 55.803 0.052 0.000 0.829 121 Q CB -0.567 28.333 28.738 0.270 0.000 0.894 121 Q HN 0.311 nan 8.270 nan 0.000 0.433 122 I N 1.420 122.077 120.570 0.145 0.000 2.093 122 I HA -0.336 3.834 4.170 -0.000 0.000 0.239 122 I C 2.612 178.919 176.117 0.316 0.000 1.026 122 I CA 1.712 63.159 61.300 0.246 0.000 1.295 122 I CB -1.278 36.944 38.000 0.369 0.000 1.007 122 I HN 0.363 nan 8.210 nan 0.000 0.401 123 M N 0.612 120.285 119.600 0.121 0.000 3.903 123 M HA -0.306 4.174 4.480 -0.000 0.000 0.297 123 M C 2.084 178.505 176.300 0.202 0.000 1.035 123 M CA 1.985 57.251 55.300 -0.058 0.000 1.052 123 M CB -1.160 31.154 32.600 -0.478 0.000 1.178 123 M HN 0.099 nan 8.290 nan 0.000 0.648 124 F N 0.837 120.734 119.950 -0.088 0.000 2.052 124 F HA -0.356 4.171 4.527 -0.000 0.000 0.297 124 F C 2.478 178.257 175.800 -0.036 0.000 1.166 124 F CA 2.325 60.239 58.000 -0.144 0.000 1.218 124 F CB -1.641 37.067 39.000 -0.487 0.000 0.943 124 F HN 0.326 nan 8.300 nan 0.000 0.521 125 E N -0.349 119.949 120.200 0.164 0.000 2.110 125 E HA -0.283 4.067 4.350 -0.000 0.000 0.225 125 E C 1.876 178.511 176.600 0.058 0.000 1.063 125 E CA 2.423 58.893 56.400 0.117 0.000 0.906 125 E CB -1.508 28.266 29.700 0.123 0.000 0.795 125 E HN 0.489 nan 8.360 nan 0.000 0.479 126 T N -2.529 112.048 114.554 0.039 0.000 3.330 126 T HA 0.306 4.656 4.350 -0.000 0.000 0.249 126 T C 0.592 174.884 174.700 -0.680 0.000 0.980 126 T CA -0.178 61.774 62.100 -0.247 0.000 0.920 126 T CB -0.579 68.126 68.868 -0.272 0.000 1.065 126 T HN 0.059 nan 8.240 nan 0.000 0.588 127 F N -0.123 119.821 119.950 -0.011 0.000 3.043 127 F HA 0.388 4.915 4.527 -0.000 0.000 0.400 127 F C 0.812 176.593 175.800 -0.032 0.000 1.022 127 F CA -0.942 57.026 58.000 -0.053 0.000 1.005 127 F CB -0.389 38.556 39.000 -0.091 0.000 1.338 127 F HN 0.270 nan 8.300 nan 0.000 0.543 128 N N 1.998 120.802 118.700 0.172 0.000 2.714 128 N HA -0.164 4.576 4.740 -0.000 0.000 0.252 128 N C -0.614 174.999 175.510 0.171 0.000 1.014 128 N CA -0.092 53.047 53.050 0.147 0.000 0.735 128 N CB -0.343 38.180 38.487 0.059 0.000 0.924 128 N HN 0.025 nan 8.380 nan 0.000 0.540 129 V N -0.308 119.753 119.914 0.245 0.000 2.715 129 V HA 0.109 4.229 4.120 -0.000 0.000 0.299 129 V C -1.011 175.235 176.094 0.254 0.000 1.054 129 V CA -1.151 61.224 62.300 0.124 0.000 1.077 129 V CB 0.941 32.670 31.823 -0.156 0.000 0.972 129 V HN 0.093 nan 8.190 nan 0.000 0.484 130 P HA -0.020 nan 4.420 nan 0.000 0.211 130 P C 0.172 177.536 177.300 0.107 0.000 1.179 130 P CA 2.009 65.130 63.100 0.036 0.000 0.910 130 P CB 0.231 31.881 31.700 -0.083 0.000 0.785 131 A N -1.742 121.000 122.820 -0.130 0.000 2.547 131 A HA 0.738 5.058 4.320 -0.000 0.000 0.297 131 A C -1.151 176.184 177.584 -0.415 0.000 1.056 131 A CA -0.480 51.486 52.037 -0.117 0.000 0.688 131 A CB 0.903 19.754 19.000 -0.248 0.000 1.282 131 A HN 0.050 nan 8.150 nan 0.000 0.400 132 M N 0.748 120.346 119.600 -0.003 0.000 2.531 132 M HA 0.858 5.338 4.480 -0.000 0.000 0.286 132 M C -1.073 175.704 176.300 0.795 0.000 1.232 132 M CA -0.571 54.828 55.300 0.164 0.000 0.877 132 M CB 1.693 34.109 32.600 -0.307 0.000 1.726 132 M HN 0.768 nan 8.290 nan 0.000 0.463 133 Y N 0.445 121.282 120.300 0.895 0.000 2.609 133 Y HA 0.919 5.469 4.550 -0.000 0.000 0.342 133 Y C -2.042 173.913 175.900 0.092 0.000 1.058 133 Y CA -1.399 56.763 58.100 0.103 0.000 1.055 133 Y CB 2.098 40.117 38.460 -0.735 0.000 1.292 133 Y HN 0.771 nan 8.280 nan 0.000 0.476 134 V N 2.678 122.610 119.914 0.031 0.000 2.891 134 V HA 0.883 5.003 4.120 -0.000 0.000 0.304 134 V C -1.140 175.038 176.094 0.139 0.000 1.171 134 V CA -0.355 62.029 62.300 0.140 0.000 0.943 134 V CB 1.593 33.435 31.823 0.033 0.000 1.037 134 V HN 1.036 nan 8.190 nan 0.000 0.427 135 A N 3.710 126.641 122.820 0.186 0.000 2.515 135 A HA 0.955 5.275 4.320 -0.000 0.000 0.296 135 A C -0.949 176.654 177.584 0.032 0.000 1.094 135 A CA -0.707 51.408 52.037 0.129 0.000 0.718 135 A CB 1.198 20.276 19.000 0.129 0.000 1.307 135 A HN 0.679 nan 8.150 nan 0.000 0.408 136 I N 0.901 121.472 120.570 0.002 0.000 2.892 136 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 136 I C 1.708 177.788 176.117 -0.061 0.000 1.205 136 I CA 0.648 61.933 61.300 -0.026 0.000 1.409 136 I CB 0.191 38.174 38.000 -0.029 0.000 1.367 136 I HN 0.864 nan 8.210 nan 0.000 0.597 137 Q N 3.736 123.497 119.800 -0.066 0.000 2.016 137 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 137 Q C 2.147 178.093 176.000 -0.090 0.000 0.978 137 Q CA 1.682 57.441 55.803 -0.073 0.000 0.833 137 Q CB -0.303 28.393 28.738 -0.070 0.000 0.895 137 Q HN 0.867 nan 8.270 nan 0.000 0.427 138 A N 0.382 123.151 122.820 -0.085 0.000 2.093 138 A HA -0.188 4.132 4.320 -0.000 0.000 0.222 138 A C 2.167 179.685 177.584 -0.110 0.000 1.162 138 A CA 1.543 53.535 52.037 -0.075 0.000 0.655 138 A CB -0.569 18.405 19.000 -0.043 0.000 0.805 138 A HN 0.229 nan 8.150 nan 0.000 0.461 139 V N -0.554 119.255 119.914 -0.174 0.000 2.374 139 V HA -0.127 3.993 4.120 -0.000 0.000 0.241 139 V C 2.432 178.261 176.094 -0.442 0.000 1.034 139 V CA 1.306 63.417 62.300 -0.316 0.000 1.037 139 V CB -0.783 30.798 31.823 -0.404 0.000 0.682 139 V HN 0.558 nan 8.190 nan 0.000 0.463 140 L N 0.696 121.696 121.223 -0.372 0.000 2.021 140 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 140 L C 2.679 179.474 176.870 -0.124 0.000 1.074 140 L CA 2.043 56.718 54.840 -0.275 0.000 0.760 140 L CB -0.952 40.998 42.059 -0.182 0.000 0.889 140 L HN 0.375 nan 8.230 nan 0.000 0.433 141 S N 0.257 115.901 115.700 -0.094 0.000 2.374 141 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 141 S C 1.837 176.429 174.600 -0.013 0.000 1.037 141 S CA 1.733 59.915 58.200 -0.030 0.000 1.024 141 S CB -0.577 62.605 63.200 -0.030 0.000 0.861 141 S HN 0.304 nan 8.310 nan 0.000 0.456 142 L N 0.956 122.147 121.223 -0.054 0.000 1.976 142 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 142 L C 2.116 179.051 176.870 0.108 0.000 1.071 142 L CA 1.728 56.567 54.840 -0.002 0.000 0.746 142 L CB -0.864 41.164 42.059 -0.052 0.000 0.890 142 L HN 0.361 nan 8.230 nan 0.000 0.432 143 Y N -0.203 120.067 120.300 -0.051 0.000 2.081 143 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 143 Y C 2.409 178.272 175.900 -0.061 0.000 1.163 143 Y CA 0.428 58.485 58.100 -0.071 0.000 1.135 143 Y CB -0.587 37.802 38.460 -0.119 0.000 0.970 143 Y HN 0.404 nan 8.280 nan 0.000 0.498 144 A N -0.137 122.760 122.820 0.127 0.000 2.325 144 A HA -0.190 4.130 4.320 -0.000 0.000 0.212 144 A C 1.780 179.395 177.584 0.052 0.000 1.222 144 A CA 1.802 53.876 52.037 0.061 0.000 0.718 144 A CB -0.801 18.227 19.000 0.046 0.000 0.764 144 A HN 0.517 nan 8.150 nan 0.000 0.503 145 S N -3.989 111.746 115.700 0.059 0.000 2.733 145 S HA 0.451 4.921 4.470 -0.000 0.000 0.247 145 S C 1.113 175.736 174.600 0.037 0.000 1.043 145 S CA 0.921 59.148 58.200 0.045 0.000 1.066 145 S CB 0.086 63.313 63.200 0.046 0.000 1.045 145 S HN 1.914 nan 8.310 nan 0.000 0.586 146 G N 1.386 110.207 108.800 0.034 0.000 2.131 146 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.223 146 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.223 146 G C -0.047 174.869 174.900 0.027 0.000 0.990 146 G CA -0.138 44.971 45.100 0.015 0.000 0.671 146 G HN 0.641 nan 8.290 nan 0.000 0.521 147 R N -1.358 119.178 120.500 0.060 0.000 2.905 147 R HA 0.808 5.148 4.340 -0.000 0.000 0.260 147 R C 0.743 177.124 176.300 0.135 0.000 1.086 147 R CA -0.210 55.935 56.100 0.074 0.000 0.978 147 R CB 1.346 31.689 30.300 0.072 0.000 1.215 147 R HN 0.409 nan 8.270 nan 0.000 0.480 148 T N -3.510 111.122 114.554 0.129 0.000 3.407 148 T HA 0.178 4.528 4.350 -0.000 0.000 0.308 148 T C -0.277 174.501 174.700 0.129 0.000 0.919 148 T CA -0.315 61.899 62.100 0.191 0.000 0.960 148 T CB 0.270 69.239 68.868 0.168 0.000 1.193 148 T HN 0.622 nan 8.240 nan 0.000 0.568 149 T N -0.635 113.986 114.554 0.112 0.000 2.843 149 T HA 0.790 5.140 4.350 -0.000 0.000 0.302 149 T C 0.094 174.861 174.700 0.112 0.000 1.232 149 T CA -0.398 61.784 62.100 0.137 0.000 1.009 149 T CB 1.435 70.396 68.868 0.154 0.000 1.254 149 T HN 1.356 nan 8.240 nan 0.000 0.504 150 G N 0.613 109.482 108.800 0.116 0.000 2.712 150 G HA2 0.106 4.066 3.960 -0.000 0.000 0.686 150 G HA3 0.106 4.066 3.960 -0.000 0.000 0.686 150 G C -0.777 174.145 174.900 0.036 0.000 1.181 150 G CA -1.106 44.038 45.100 0.073 0.000 0.762 150 G HN 0.824 nan 8.290 nan 0.000 0.641 151 I N 1.014 121.583 120.570 -0.001 0.000 2.813 151 I HA 0.304 4.473 4.170 -0.000 0.000 0.287 151 I C 1.398 177.512 176.117 -0.006 0.000 1.196 151 I CA 0.351 61.636 61.300 -0.025 0.000 1.421 151 I CB 0.880 38.837 38.000 -0.071 0.000 1.365 151 I HN 0.956 nan 8.210 nan 0.000 0.591 152 V N 5.132 125.040 119.914 -0.009 0.000 3.074 152 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 152 V C -0.857 175.236 176.094 -0.002 0.000 1.117 152 V CA -1.014 61.284 62.300 -0.003 0.000 1.014 152 V CB 2.344 34.160 31.823 -0.010 0.000 1.057 152 V HN 0.526 nan 8.190 nan 0.000 0.438 153 L N 1.271 122.496 121.223 0.003 0.000 2.518 153 L HA 0.621 4.961 4.340 -0.000 0.000 0.262 153 L C -0.721 176.153 176.870 0.006 0.000 0.982 153 L CA 0.156 55.001 54.840 0.009 0.000 0.873 153 L CB 1.210 43.272 42.059 0.006 0.000 1.198 153 L HN 0.829 nan 8.230 nan 0.000 0.427 154 D N 1.972 122.379 120.400 0.011 0.000 2.688 154 D HA 0.076 4.716 4.640 -0.000 0.000 0.228 154 D C 0.357 176.655 176.300 -0.004 0.000 1.116 154 D CA 0.465 54.458 54.000 -0.013 0.000 1.023 154 D CB 0.348 41.122 40.800 -0.044 0.000 1.100 154 D HN 0.411 nan 8.370 nan 0.000 0.487 155 S N 1.332 117.030 115.700 -0.003 0.000 4.120 155 S HA 0.343 4.813 4.470 -0.000 0.000 0.215 155 S C 0.850 175.437 174.600 -0.022 0.000 1.347 155 S CA -0.570 57.633 58.200 0.004 0.000 0.889 155 S CB -0.482 62.728 63.200 0.017 0.000 1.585 155 S HN 0.416 nan 8.310 nan 0.000 0.447 156 G N 2.454 111.236 108.800 -0.030 0.000 2.582 156 G HA2 0.188 4.148 3.960 -0.000 0.000 0.232 156 G HA3 0.188 4.148 3.960 -0.000 0.000 0.232 156 G C 0.389 175.260 174.900 -0.047 0.000 1.458 156 G CA 0.023 45.088 45.100 -0.058 0.000 1.062 156 G HN 0.576 nan 8.290 nan 0.000 0.566 157 D N -1.157 119.204 120.400 -0.065 0.000 2.092 157 D HA 0.026 4.666 4.640 -0.000 0.000 0.203 157 D C 2.521 178.791 176.300 -0.051 0.000 0.978 157 D CA 1.806 55.769 54.000 -0.062 0.000 0.861 157 D CB -0.602 40.147 40.800 -0.084 0.000 1.005 157 D HN 0.365 nan 8.370 nan 0.000 0.450 158 G N -0.553 108.201 108.800 -0.076 0.000 2.408 158 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 158 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 158 G C 0.511 175.478 174.900 0.111 0.000 1.150 158 G CA 1.218 46.273 45.100 -0.074 0.000 0.776 158 G HN 0.297 nan 8.290 nan 0.000 0.542 159 V N -1.852 118.113 119.914 0.085 0.000 3.105 159 V HA 0.766 4.886 4.120 -0.000 0.000 0.311 159 V C -0.652 175.489 176.094 0.078 0.000 1.287 159 V CA -0.752 61.624 62.300 0.127 0.000 1.066 159 V CB 1.916 33.836 31.823 0.160 0.000 1.105 159 V HN -0.049 nan 8.190 nan 0.000 0.462 160 T N 0.542 115.173 114.554 0.127 0.000 3.483 160 T HA 0.454 4.804 4.350 -0.000 0.000 0.329 160 T C -1.114 173.701 174.700 0.192 0.000 1.014 160 T CA -0.397 61.763 62.100 0.100 0.000 1.056 160 T CB 0.589 69.484 68.868 0.046 0.000 1.090 160 T HN 0.735 nan 8.240 nan 0.000 0.460 161 H N 1.939 120.989 119.070 -0.035 0.000 2.737 161 H HA 0.533 5.089 4.556 -0.000 0.000 0.358 161 H C -0.536 174.764 175.328 -0.048 0.000 1.187 161 H CA -1.059 54.963 56.048 -0.043 0.000 1.221 161 H CB 1.741 31.479 29.762 -0.040 0.000 1.799 161 H HN 0.395 nan 8.280 nan 0.000 0.568 162 N N 0.643 119.357 118.700 0.024 0.000 2.483 162 N HA 0.248 4.988 4.740 -0.000 0.000 0.267 162 N C -1.586 173.909 175.510 -0.025 0.000 0.998 162 N CA -0.339 52.698 53.050 -0.022 0.000 0.918 162 N CB 1.968 40.414 38.487 -0.069 0.000 1.215 162 N HN 0.131 nan 8.380 nan 0.000 0.500 163 V N 3.691 123.599 119.914 -0.010 0.000 2.350 163 V HA 0.496 4.616 4.120 -0.000 0.000 0.285 163 V C -2.292 173.784 176.094 -0.030 0.000 1.014 163 V CA -1.855 60.435 62.300 -0.016 0.000 0.831 163 V CB 1.434 33.261 31.823 0.006 0.000 1.000 163 V HN 0.515 nan 8.190 nan 0.000 0.433 164 P HA 0.535 nan 4.420 nan 0.000 0.279 164 P C -0.804 176.509 177.300 0.020 0.000 1.239 164 P CA -0.162 62.917 63.100 -0.036 0.000 0.789 164 P CB 0.917 32.570 31.700 -0.079 0.000 0.933 165 I N 2.101 122.714 120.570 0.071 0.000 2.608 165 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 165 I C -0.871 175.407 176.117 0.268 0.000 1.049 165 I CA -0.821 60.560 61.300 0.135 0.000 1.063 165 I CB 2.302 40.350 38.000 0.081 0.000 1.248 165 I HN 0.312 nan 8.210 nan 0.000 0.424 166 Y N 4.262 124.641 120.300 0.132 0.000 2.488 166 Y HA 0.255 4.805 4.550 -0.000 0.000 0.330 166 Y C -0.073 175.968 175.900 0.235 0.000 1.013 166 Y CA -0.581 57.617 58.100 0.163 0.000 1.304 166 Y CB 0.823 39.378 38.460 0.159 0.000 1.098 166 Y HN 0.744 nan 8.280 nan 0.000 0.498 167 E N 3.250 123.422 120.200 -0.045 0.000 2.328 167 E HA -0.305 4.045 4.350 -0.000 0.000 0.233 167 E C 1.096 177.728 176.600 0.054 0.000 1.219 167 E CA 0.878 57.240 56.400 -0.063 0.000 0.717 167 E CB -1.429 28.121 29.700 -0.250 0.000 1.210 167 E HN 1.147 nan 8.360 nan 0.000 0.381 168 G N -1.399 107.451 108.800 0.085 0.000 2.213 168 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.226 168 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.226 168 G C -0.190 174.573 174.900 -0.230 0.000 0.992 168 G CA 0.065 45.148 45.100 -0.028 0.000 0.632 168 G HN 0.270 nan 8.290 nan 0.000 0.511 169 Y N 1.215 121.592 120.300 0.129 0.000 2.387 169 Y HA 0.754 5.304 4.550 -0.000 0.000 0.336 169 Y C 0.712 176.687 175.900 0.124 0.000 1.067 169 Y CA -0.305 57.874 58.100 0.132 0.000 1.114 169 Y CB 1.758 40.313 38.460 0.157 0.000 1.208 169 Y HN 0.412 nan 8.280 nan 0.000 0.458 170 A N 2.677 125.633 122.820 0.228 0.000 2.252 170 A HA 0.728 5.048 4.320 -0.000 0.000 0.305 170 A C -0.719 176.949 177.584 0.140 0.000 1.097 170 A CA -0.734 51.381 52.037 0.130 0.000 0.849 170 A CB 0.410 19.451 19.000 0.069 0.000 1.142 170 A HN 0.828 nan 8.150 nan 0.000 0.499 171 L N 1.286 122.504 121.223 -0.009 0.000 2.603 171 L HA 0.227 4.567 4.340 -0.000 0.000 0.242 171 L C -2.061 174.422 176.870 -0.645 0.000 1.169 171 L CA -1.562 53.129 54.840 -0.248 0.000 1.029 171 L CB 0.663 42.578 42.059 -0.240 0.000 1.361 171 L HN 0.492 nan 8.230 nan 0.000 0.439 172 P HA -0.287 nan 4.420 nan 0.000 0.211 172 P C 1.515 178.644 177.300 -0.285 0.000 0.906 172 P CA 1.958 64.996 63.100 -0.102 0.000 1.017 172 P CB -0.115 31.697 31.700 0.187 0.000 0.717 173 H N -0.599 118.468 119.070 -0.005 0.000 2.322 173 H HA -0.228 4.328 4.556 -0.000 0.000 0.282 173 H C 1.231 176.539 175.328 -0.034 0.000 1.130 173 H CA 2.156 58.192 56.048 -0.020 0.000 1.160 173 H CB -1.951 27.797 29.762 -0.023 0.000 1.352 173 H HN 0.199 nan 8.280 nan 0.000 0.469 174 A N 1.888 124.316 122.820 -0.654 0.000 2.503 174 A HA 0.427 4.747 4.320 -0.000 0.000 0.263 174 A C 0.744 178.163 177.584 -0.275 0.000 1.360 174 A CA -0.321 51.502 52.037 -0.356 0.000 0.969 174 A CB -0.776 18.034 19.000 -0.316 0.000 1.000 174 A HN 0.320 nan 8.150 nan 0.000 0.530 175 I N 0.171 120.605 120.570 -0.226 0.000 2.562 175 I HA 0.429 4.599 4.170 -0.000 0.000 0.301 175 I C -0.317 175.699 176.117 -0.167 0.000 1.003 175 I CA -0.648 60.555 61.300 -0.161 0.000 1.127 175 I CB 1.800 39.736 38.000 -0.106 0.000 1.304 175 I HN 0.135 nan 8.210 nan 0.000 0.446 176 M N 5.104 124.590 119.600 -0.189 0.000 2.383 176 M HA 0.444 4.924 4.480 -0.000 0.000 0.325 176 M C -0.603 175.442 176.300 -0.425 0.000 1.092 176 M CA -0.487 54.673 55.300 -0.234 0.000 0.961 176 M CB 1.850 34.350 32.600 -0.166 0.000 1.672 176 M HN 0.525 nan 8.290 nan 0.000 0.438 177 R N 3.238 123.445 120.500 -0.487 0.000 2.422 177 R HA 0.618 4.958 4.340 -0.000 0.000 0.307 177 R C -2.053 174.071 176.300 -0.293 0.000 1.004 177 R CA -0.546 55.115 56.100 -0.731 0.000 0.882 177 R CB 0.769 30.568 30.300 -0.834 0.000 1.164 177 R HN 0.593 nan 8.270 nan 0.000 0.489 178 L N 4.524 125.650 121.223 -0.161 0.000 2.280 178 L HA 0.297 4.637 4.340 -0.000 0.000 0.287 178 L C 0.636 177.484 176.870 -0.038 0.000 1.023 178 L CA -0.212 54.575 54.840 -0.087 0.000 0.819 178 L CB 1.854 43.874 42.059 -0.066 0.000 1.212 178 L HN 0.607 nan 8.230 nan 0.000 0.420 179 D N 2.164 122.514 120.400 -0.084 0.000 2.392 179 D HA -0.053 4.587 4.640 -0.000 0.000 0.228 179 D C 0.442 176.757 176.300 0.025 0.000 1.003 179 D CA 0.542 54.478 54.000 -0.107 0.000 0.917 179 D CB 0.334 40.968 40.800 -0.276 0.000 0.890 179 D HN 0.181 nan 8.370 nan 0.000 0.532 180 L N 0.494 121.728 121.223 0.018 0.000 2.325 180 L HA 0.562 4.902 4.340 -0.000 0.000 0.279 180 L C -0.624 176.273 176.870 0.046 0.000 1.054 180 L CA -0.326 54.535 54.840 0.035 0.000 0.804 180 L CB 1.323 43.386 42.059 0.008 0.000 1.200 180 L HN -0.014 nan 8.230 nan 0.000 0.436 181 A N 2.865 125.718 122.820 0.054 0.000 2.583 181 A HA 0.521 4.841 4.320 -0.000 0.000 0.300 181 A C 0.518 178.130 177.584 0.047 0.000 0.966 181 A CA -0.237 51.833 52.037 0.054 0.000 0.673 181 A CB -0.648 18.379 19.000 0.045 0.000 1.297 181 A HN 1.843 nan 8.150 nan 0.000 0.418 182 G N 1.366 110.201 108.800 0.058 0.000 3.023 182 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.311 182 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.311 182 G C 1.262 176.183 174.900 0.034 0.000 1.098 182 G CA 1.905 47.030 45.100 0.042 0.000 1.027 182 G HN 1.557 nan 8.290 nan 0.000 0.991 183 R N 1.525 122.020 120.500 -0.008 0.000 2.395 183 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 183 R C 1.498 177.795 176.300 -0.005 0.000 1.088 183 R CA 1.110 57.196 56.100 -0.023 0.000 1.090 183 R CB -0.282 29.964 30.300 -0.091 0.000 0.876 183 R HN 0.631 nan 8.270 nan 0.000 0.477 184 D N -0.569 119.851 120.400 0.033 0.000 2.652 184 D HA -0.052 4.588 4.640 -0.000 0.000 0.261 184 D C 1.388 177.754 176.300 0.110 0.000 1.024 184 D CA 0.610 54.645 54.000 0.059 0.000 0.958 184 D CB 0.189 41.024 40.800 0.059 0.000 1.113 184 D HN 0.122 nan 8.370 nan 0.000 0.471 185 L N 1.358 122.660 121.223 0.132 0.000 2.450 185 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 185 L C 2.295 179.308 176.870 0.238 0.000 1.149 185 L CA 1.163 56.155 54.840 0.253 0.000 0.816 185 L CB -0.830 41.343 42.059 0.189 0.000 0.932 185 L HN -0.020 nan 8.230 nan 0.000 0.449 186 T N -1.279 113.344 114.554 0.114 0.000 2.706 186 T HA -0.122 4.228 4.350 -0.000 0.000 0.255 186 T C 1.474 176.202 174.700 0.046 0.000 1.048 186 T CA 1.166 63.287 62.100 0.036 0.000 1.153 186 T CB -0.231 68.643 68.868 0.009 0.000 0.865 186 T HN 0.324 nan 8.240 nan 0.000 0.414 187 D N 0.356 120.802 120.400 0.076 0.000 2.254 187 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 187 D C 1.729 178.109 176.300 0.134 0.000 0.998 187 D CA 1.323 55.377 54.000 0.089 0.000 0.885 187 D CB -0.133 40.720 40.800 0.088 0.000 0.915 187 D HN 0.482 nan 8.370 nan 0.000 0.460 188 Y N 1.490 121.809 120.300 0.032 0.000 2.153 188 Y HA -0.117 4.433 4.550 -0.000 0.000 0.289 188 Y C 2.171 178.098 175.900 0.044 0.000 1.119 188 Y CA 0.562 58.686 58.100 0.039 0.000 1.116 188 Y CB -0.905 37.572 38.460 0.030 0.000 1.004 188 Y HN -0.135 nan 8.280 nan 0.000 0.501 189 L N 1.309 122.193 121.223 -0.565 0.000 2.030 189 L HA -0.330 4.010 4.340 -0.000 0.000 0.222 189 L C 2.218 178.951 176.870 -0.228 0.000 1.082 189 L CA 2.568 57.049 54.840 -0.597 0.000 0.785 189 L CB -1.048 40.818 42.059 -0.321 0.000 0.895 189 L HN 0.490 nan 8.230 nan 0.000 0.439 190 M N -1.246 118.321 119.600 -0.056 0.000 2.617 190 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 190 M C 2.045 178.395 176.300 0.083 0.000 1.067 190 M CA 1.409 56.769 55.300 0.100 0.000 1.057 190 M CB -0.498 32.167 32.600 0.110 0.000 1.397 190 M HN 0.342 nan 8.290 nan 0.000 0.499 191 K N 1.850 122.266 120.400 0.027 0.000 2.107 191 K HA 0.009 4.329 4.320 -0.000 0.000 0.211 191 K C 1.792 178.419 176.600 0.044 0.000 1.024 191 K CA 0.683 57.012 56.287 0.071 0.000 0.953 191 K CB -0.077 32.517 32.500 0.157 0.000 0.831 191 K HN 0.323 nan 8.250 nan 0.000 0.454 192 I N 1.182 121.751 120.570 -0.001 0.000 2.450 192 I HA -0.304 3.866 4.170 -0.000 0.000 0.260 192 I C 1.538 177.660 176.117 0.008 0.000 1.145 192 I CA 1.064 62.368 61.300 0.007 0.000 1.413 192 I CB -0.568 37.375 38.000 -0.095 0.000 1.090 192 I HN 0.117 nan 8.210 nan 0.000 0.445 193 L N 1.090 122.323 121.223 0.016 0.000 2.249 193 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 193 L C 2.796 179.691 176.870 0.042 0.000 1.090 193 L CA 1.954 56.827 54.840 0.055 0.000 0.802 193 L CB -1.352 40.771 42.059 0.106 0.000 0.947 193 L HN 0.438 nan 8.230 nan 0.000 0.453 194 T N -3.405 111.168 114.554 0.031 0.000 3.026 194 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 194 T C 1.600 176.284 174.700 -0.027 0.000 1.149 194 T CA 1.296 63.398 62.100 0.003 0.000 1.088 194 T CB -0.133 68.746 68.868 0.020 0.000 0.857 194 T HN 0.175 nan 8.240 nan 0.000 0.551 195 E N 1.494 121.686 120.200 -0.014 0.000 2.042 195 E HA 0.166 4.516 4.350 -0.000 0.000 0.189 195 E C 2.362 178.923 176.600 -0.065 0.000 0.974 195 E CA 0.706 57.090 56.400 -0.027 0.000 0.806 195 E CB -0.193 29.507 29.700 -0.001 0.000 0.769 195 E HN 0.487 nan 8.360 nan 0.000 0.451 196 R N 0.243 120.709 120.500 -0.057 0.000 2.339 196 R HA 0.128 4.468 4.340 -0.000 0.000 0.199 196 R C 0.099 176.209 176.300 -0.315 0.000 1.018 196 R CA 0.565 56.601 56.100 -0.107 0.000 1.036 196 R CB -0.324 29.976 30.300 0.000 0.000 0.899 196 R HN 0.190 nan 8.270 nan 0.000 0.473 197 G N 1.042 109.685 108.800 -0.262 0.000 3.144 197 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.247 197 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.247 197 G C -1.012 173.510 174.900 -0.629 0.000 0.899 197 G CA -0.405 44.484 45.100 -0.351 0.000 0.822 197 G HN 0.232 nan 8.290 nan 0.000 0.362 198 Y N 0.326 120.541 120.300 -0.142 0.000 2.788 198 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 198 Y C 0.872 176.612 175.900 -0.265 0.000 1.287 198 Y CA -0.445 57.511 58.100 -0.240 0.000 1.068 198 Y CB 0.743 38.981 38.460 -0.371 0.000 1.340 198 Y HN 1.007 nan 8.280 nan 0.000 0.449 199 S N -0.237 115.378 115.700 -0.141 0.000 2.337 199 S HA 0.618 5.088 4.470 -0.000 0.000 0.258 199 S C -0.987 173.540 174.600 -0.120 0.000 1.178 199 S CA -0.029 58.101 58.200 -0.116 0.000 1.023 199 S CB 0.159 63.331 63.200 -0.046 0.000 1.136 199 S HN 0.756 nan 8.310 nan 0.000 0.458 200 F N -1.455 118.522 119.950 0.044 0.000 2.329 200 F HA -0.060 4.467 4.527 -0.000 0.000 0.418 200 F C 0.131 175.949 175.800 0.029 0.000 1.164 200 F CA -0.457 57.560 58.000 0.028 0.000 1.372 200 F CB -2.473 36.534 39.000 0.012 0.000 2.058 200 F HN 0.263 nan 8.300 nan 0.000 0.769 201 V N -1.014 119.012 119.914 0.187 0.000 3.279 201 V HA 0.093 4.213 4.120 -0.000 0.000 0.213 201 V C 1.295 177.442 176.094 0.089 0.000 1.335 201 V CA 1.073 63.441 62.300 0.113 0.000 1.317 201 V CB 0.805 32.678 31.823 0.082 0.000 1.209 201 V HN 0.872 nan 8.190 nan 0.000 0.525 202 T N -0.596 114.008 114.554 0.083 0.000 2.868 202 T HA 0.109 4.459 4.350 -0.000 0.000 0.292 202 T C 1.581 176.307 174.700 0.044 0.000 1.028 202 T CA 0.673 62.806 62.100 0.055 0.000 1.059 202 T CB 1.340 70.233 68.868 0.043 0.000 0.991 202 T HN 0.579 nan 8.240 nan 0.000 0.531 203 T N 0.436 115.006 114.554 0.027 0.000 2.737 203 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 203 T C 2.308 177.008 174.700 0.000 0.000 1.040 203 T CA 1.543 63.651 62.100 0.013 0.000 1.142 203 T CB -1.176 67.688 68.868 -0.007 0.000 0.861 203 T HN 0.952 nan 8.240 nan 0.000 0.456 204 A N 2.382 125.205 122.820 0.005 0.000 1.881 204 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 204 A C 2.279 179.867 177.584 0.007 0.000 1.215 204 A CA 2.269 54.309 52.037 0.004 0.000 0.648 204 A CB -1.014 17.995 19.000 0.016 0.000 0.832 204 A HN 0.776 nan 8.150 nan 0.000 0.455 205 E N -1.247 118.975 120.200 0.036 0.000 2.208 205 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 205 E C 2.226 178.772 176.600 -0.089 0.000 0.988 205 E CA 0.767 57.193 56.400 0.043 0.000 0.828 205 E CB -0.162 29.655 29.700 0.195 0.000 0.763 205 E HN 0.615 nan 8.360 nan 0.000 0.478 206 R N 1.204 121.679 120.500 -0.042 0.000 2.120 206 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 206 R C 2.071 178.308 176.300 -0.106 0.000 1.123 206 R CA 1.403 57.463 56.100 -0.067 0.000 0.975 206 R CB 0.078 30.379 30.300 0.002 0.000 0.866 206 R HN -0.000 nan 8.270 nan 0.000 0.446 207 E N 0.901 121.054 120.200 -0.079 0.000 2.051 207 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 207 E C 1.805 178.329 176.600 -0.127 0.000 0.991 207 E CA 1.587 57.943 56.400 -0.073 0.000 0.799 207 E CB -0.246 29.429 29.700 -0.042 0.000 0.748 207 E HN 0.423 nan 8.360 nan 0.000 0.449 208 I N -0.340 120.127 120.570 -0.171 0.000 2.145 208 I HA -0.357 3.813 4.170 -0.000 0.000 0.244 208 I C 2.227 178.134 176.117 -0.349 0.000 1.075 208 I CA 1.026 62.194 61.300 -0.221 0.000 1.332 208 I CB -0.706 37.121 38.000 -0.287 0.000 1.033 208 I HN 0.022 nan 8.210 nan 0.000 0.410 209 V N 0.961 120.594 119.914 -0.469 0.000 2.227 209 V HA -0.412 3.708 4.120 -0.000 0.000 0.249 209 V C 2.701 178.642 176.094 -0.255 0.000 1.046 209 V CA 2.608 64.658 62.300 -0.417 0.000 1.015 209 V CB -0.800 30.838 31.823 -0.309 0.000 0.648 209 V HN 0.469 nan 8.190 nan 0.000 0.460 210 R N -0.206 120.198 120.500 -0.160 0.000 2.140 210 R HA -0.310 4.030 4.340 -0.000 0.000 0.250 210 R C 2.136 178.364 176.300 -0.119 0.000 1.150 210 R CA 2.577 58.616 56.100 -0.102 0.000 0.966 210 R CB -0.783 29.478 30.300 -0.065 0.000 0.869 210 R HN 0.725 nan 8.270 nan 0.000 0.445 211 D N 0.075 120.394 120.400 -0.135 0.000 2.116 211 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 211 D C 1.884 178.060 176.300 -0.207 0.000 0.998 211 D CA 1.650 55.579 54.000 -0.119 0.000 0.836 211 D CB -0.136 40.624 40.800 -0.068 0.000 0.951 211 D HN 0.360 nan 8.370 nan 0.000 0.449 212 I N 0.759 121.116 120.570 -0.355 0.000 2.133 212 I HA -0.209 3.961 4.170 -0.000 0.000 0.238 212 I C 2.538 178.510 176.117 -0.242 0.000 1.074 212 I CA 1.107 62.108 61.300 -0.499 0.000 1.342 212 I CB -0.468 37.184 38.000 -0.581 0.000 1.053 212 I HN 0.040 nan 8.210 nan 0.000 0.404 213 K N 1.662 121.972 120.400 -0.151 0.000 1.986 213 K HA -0.341 3.979 4.320 -0.000 0.000 0.230 213 K C 1.824 178.456 176.600 0.054 0.000 1.048 213 K CA 2.738 59.023 56.287 -0.002 0.000 1.008 213 K CB -0.662 31.860 32.500 0.036 0.000 0.737 213 K HN 0.377 nan 8.250 nan 0.000 0.447 214 E N 0.404 120.598 120.200 -0.010 0.000 2.253 214 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 214 E C 2.170 178.740 176.600 -0.049 0.000 1.014 214 E CA 1.082 57.440 56.400 -0.069 0.000 0.823 214 E CB -0.005 29.632 29.700 -0.105 0.000 0.736 214 E HN 0.273 nan 8.360 nan 0.000 0.478 215 K N 0.347 120.707 120.400 -0.065 0.000 1.991 215 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 215 K C 1.976 178.549 176.600 -0.046 0.000 1.038 215 K CA 0.931 57.180 56.287 -0.062 0.000 0.943 215 K CB -0.060 32.369 32.500 -0.118 0.000 0.736 215 K HN 0.089 nan 8.250 nan 0.000 0.440 216 L N 0.649 121.832 121.223 -0.067 0.000 2.187 216 L HA 0.082 4.422 4.340 -0.000 0.000 0.197 216 L C 1.469 178.331 176.870 -0.014 0.000 1.090 216 L CA 0.267 55.063 54.840 -0.074 0.000 0.781 216 L CB -1.596 40.408 42.059 -0.091 0.000 0.956 216 L HN 0.070 nan 8.230 nan 0.000 0.463 217 C N 1.750 121.099 119.300 0.083 0.000 1.991 217 C HA -0.101 4.359 4.460 -0.000 0.000 0.400 217 C C 0.259 175.511 174.990 0.436 0.000 1.514 217 C CA 0.419 59.573 59.018 0.227 0.000 1.508 217 C CB -2.178 25.721 27.740 0.264 0.000 2.658 217 C HN 0.577 nan 8.230 nan 0.000 0.561 218 Y N -0.356 119.985 120.300 0.068 0.000 2.604 218 Y HA 0.602 5.152 4.550 -0.000 0.000 0.331 218 Y C -1.101 174.766 175.900 -0.055 0.000 1.158 218 Y CA -1.489 56.667 58.100 0.092 0.000 1.056 218 Y CB 0.927 39.459 38.460 0.120 0.000 1.330 218 Y HN 0.120 nan 8.280 nan 0.000 0.457 219 V N 3.705 123.572 119.914 -0.078 0.000 2.259 219 V HA 0.457 4.577 4.120 -0.000 0.000 0.267 219 V C 0.686 176.562 176.094 -0.363 0.000 1.051 219 V CA 0.402 62.520 62.300 -0.304 0.000 0.830 219 V CB -0.123 31.570 31.823 -0.217 0.000 1.080 219 V HN 1.037 nan 8.190 nan 0.000 0.467 220 A N 4.391 126.860 122.820 -0.586 0.000 2.260 220 A HA 0.368 4.688 4.320 -0.000 0.000 0.208 220 A C 0.985 178.333 177.584 -0.393 0.000 1.588 220 A CA 1.331 53.057 52.037 -0.518 0.000 0.600 220 A CB -0.167 18.369 19.000 -0.772 0.000 1.142 220 A HN 0.575 nan 8.150 nan 0.000 0.494 221 L N -2.439 118.539 121.223 -0.408 0.000 3.620 221 L HA 0.351 4.691 4.340 -0.000 0.000 0.217 221 L C -1.200 175.515 176.870 -0.258 0.000 1.331 221 L CA -0.073 54.583 54.840 -0.307 0.000 1.878 221 L CB -0.557 41.379 42.059 -0.205 0.000 2.003 221 L HN 0.342 nan 8.230 nan 0.000 0.786 222 D N 1.437 121.729 120.400 -0.179 0.000 2.450 222 D HA 0.045 4.685 4.640 -0.000 0.000 0.247 222 D C 0.538 176.857 176.300 0.031 0.000 1.162 222 D CA 0.210 54.164 54.000 -0.076 0.000 0.879 222 D CB 0.348 41.111 40.800 -0.062 0.000 1.163 222 D HN 0.153 nan 8.370 nan 0.000 0.472 223 F N 1.868 121.766 119.950 -0.086 0.000 2.802 223 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 223 F C 1.328 177.148 175.800 0.033 0.000 1.168 223 F CA 0.372 58.378 58.000 0.009 0.000 1.433 223 F CB 0.112 39.168 39.000 0.092 0.000 1.115 223 F HN 0.346 nan 8.300 nan 0.000 0.582 224 E N -0.891 119.363 120.200 0.091 0.000 2.720 224 E HA -0.006 4.344 4.350 -0.000 0.000 0.260 224 E C 1.414 178.005 176.600 -0.014 0.000 0.967 224 E CA 0.093 56.501 56.400 0.013 0.000 1.055 224 E CB -0.406 29.307 29.700 0.021 0.000 2.411 224 E HN 0.040 nan 8.360 nan 0.000 0.570 225 N N 0.927 119.615 118.700 -0.019 0.000 2.247 225 N HA -0.259 4.481 4.740 -0.000 0.000 0.189 225 N C 1.648 177.126 175.510 -0.054 0.000 1.009 225 N CA 1.622 54.654 53.050 -0.030 0.000 0.872 225 N CB 0.138 38.606 38.487 -0.031 0.000 0.980 225 N HN 0.099 nan 8.380 nan 0.000 0.436 226 E N -0.134 120.011 120.200 -0.091 0.000 2.021 226 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 226 E C 1.503 178.036 176.600 -0.111 0.000 0.980 226 E CA 1.090 57.382 56.400 -0.180 0.000 0.803 226 E CB -0.394 29.092 29.700 -0.357 0.000 0.766 226 E HN 0.190 nan 8.360 nan 0.000 0.449 227 M N 0.617 120.194 119.600 -0.039 0.000 2.706 227 M HA 0.057 4.537 4.480 -0.000 0.000 0.251 227 M C 1.650 177.979 176.300 0.049 0.000 1.070 227 M CA 1.076 56.435 55.300 0.100 0.000 1.073 227 M CB -1.146 31.464 32.600 0.016 0.000 1.449 227 M HN 0.355 nan 8.290 nan 0.000 0.531 228 A N -1.008 121.820 122.820 0.013 0.000 1.935 228 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 228 A C 1.916 179.515 177.584 0.025 0.000 1.178 228 A CA 1.286 53.328 52.037 0.009 0.000 0.640 228 A CB -0.730 18.267 19.000 -0.004 0.000 0.825 228 A HN 0.412 nan 8.150 nan 0.000 0.447 229 T N 0.798 115.371 114.554 0.032 0.000 3.179 229 T HA 0.103 4.453 4.350 -0.000 0.000 0.269 229 T C 1.557 176.297 174.700 0.067 0.000 1.187 229 T CA 0.825 62.951 62.100 0.045 0.000 1.054 229 T CB -0.424 68.476 68.868 0.053 0.000 0.874 229 T HN 0.570 nan 8.240 nan 0.000 0.568 230 A N 1.668 124.529 122.820 0.069 0.000 1.908 230 A HA 0.544 4.864 4.320 -0.000 0.000 0.217 230 A C 2.581 180.191 177.584 0.043 0.000 1.378 230 A CA 0.707 52.787 52.037 0.071 0.000 0.613 230 A CB -1.318 17.725 19.000 0.071 0.000 1.053 230 A HN 0.425 nan 8.150 nan 0.000 0.484 231 A N -0.025 122.812 122.820 0.028 0.000 2.139 231 A HA 0.052 4.372 4.320 -0.000 0.000 0.221 231 A C 1.605 179.204 177.584 0.025 0.000 1.159 231 A CA 1.416 53.466 52.037 0.022 0.000 0.662 231 A CB -0.898 18.110 19.000 0.013 0.000 0.796 231 A HN 0.426 nan 8.150 nan 0.000 0.463 232 S N -0.109 115.608 115.700 0.028 0.000 2.606 232 S HA 0.241 4.711 4.470 -0.000 0.000 0.257 232 S C 0.761 175.380 174.600 0.032 0.000 1.327 232 S CA -0.360 57.856 58.200 0.026 0.000 0.984 232 S CB 0.383 63.597 63.200 0.024 0.000 0.941 232 S HN 0.470 nan 8.310 nan 0.000 0.576 233 S N 2.039 117.755 115.700 0.027 0.000 4.359 233 S HA -0.107 4.363 4.470 -0.000 0.000 0.523 233 S C 0.693 175.315 174.600 0.037 0.000 0.950 233 S CA -0.029 58.188 58.200 0.027 0.000 1.346 233 S CB -0.483 62.732 63.200 0.024 0.000 0.952 233 S HN 0.592 nan 8.310 nan 0.000 0.516 234 S N 3.131 118.852 115.700 0.034 0.000 3.305 234 S HA 0.066 4.536 4.470 -0.000 0.000 0.248 234 S C 1.573 176.196 174.600 0.039 0.000 1.288 234 S CA -0.321 57.903 58.200 0.040 0.000 1.249 234 S CB -0.141 63.079 63.200 0.034 0.000 1.116 234 S HN 0.670 nan 8.310 nan 0.000 0.465 235 S N 1.460 117.183 115.700 0.040 0.000 2.325 235 S HA 0.173 4.643 4.470 -0.000 0.000 0.213 235 S C 0.671 175.296 174.600 0.043 0.000 1.031 235 S CA 0.617 58.839 58.200 0.036 0.000 0.984 235 S CB 0.012 63.232 63.200 0.032 0.000 0.939 235 S HN 0.508 nan 8.310 nan 0.000 0.438 236 L N 2.821 124.078 121.223 0.056 0.000 2.297 236 L HA 0.541 4.881 4.340 -0.000 0.000 0.277 236 L C -0.045 176.877 176.870 0.087 0.000 1.040 236 L CA -0.313 54.564 54.840 0.061 0.000 0.867 236 L CB 0.335 42.429 42.059 0.058 0.000 1.244 236 L HN 0.452 nan 8.230 nan 0.000 0.433 237 E N 2.341 122.579 120.200 0.063 0.000 2.433 237 E HA 0.788 5.138 4.350 -0.000 0.000 0.264 237 E C -1.395 175.227 176.600 0.035 0.000 0.960 237 E CA -1.031 55.406 56.400 0.061 0.000 0.866 237 E CB 2.437 32.177 29.700 0.065 0.000 1.615 237 E HN 0.125 nan 8.360 nan 0.000 0.442 238 K N -0.942 119.479 120.400 0.035 0.000 2.580 238 K HA 0.478 4.798 4.320 -0.000 0.000 0.288 238 K C -1.871 174.757 176.600 0.047 0.000 1.041 238 K CA -0.531 55.776 56.287 0.034 0.000 0.855 238 K CB 2.144 34.659 32.500 0.026 0.000 1.543 238 K HN 0.368 nan 8.250 nan 0.000 0.388 239 S N 1.234 116.968 115.700 0.056 0.000 2.440 239 S HA 0.231 4.701 4.470 -0.000 0.000 0.142 239 S C -1.559 173.098 174.600 0.094 0.000 1.578 239 S CA -0.519 57.719 58.200 0.064 0.000 1.260 239 S CB -0.478 62.744 63.200 0.036 0.000 1.407 239 S HN 0.491 nan 8.310 nan 0.000 0.392 240 Y N 3.105 123.394 120.300 -0.018 0.000 2.881 240 Y HA 0.010 4.560 4.550 -0.000 0.000 0.335 240 Y C 0.558 176.445 175.900 -0.021 0.000 1.263 240 Y CA 0.832 58.921 58.100 -0.018 0.000 1.572 240 Y CB 0.380 38.832 38.460 -0.014 0.000 1.237 240 Y HN 0.608 nan 8.280 nan 0.000 0.568 241 E N 7.918 127.891 120.200 -0.379 0.000 1.941 241 E HA 0.199 4.549 4.350 -0.000 0.000 0.275 241 E C -0.805 175.470 176.600 -0.541 0.000 1.113 241 E CA -0.774 55.422 56.400 -0.339 0.000 0.878 241 E CB 0.073 29.631 29.700 -0.236 0.000 1.070 241 E HN 0.666 nan 8.360 nan 0.000 0.399 242 L N 4.319 125.364 121.223 -0.296 0.000 2.473 242 L HA 0.294 4.634 4.340 -0.000 0.000 0.268 242 L C -2.009 174.793 176.870 -0.114 0.000 1.215 242 L CA -0.690 54.060 54.840 -0.149 0.000 0.823 242 L CB 0.287 42.407 42.059 0.101 0.000 1.099 242 L HN 0.306 nan 8.230 nan 0.000 0.483 243 P HA -0.222 nan 4.420 nan 0.000 0.216 243 P C 0.742 178.028 177.300 -0.024 0.000 1.154 243 P CA 1.814 64.893 63.100 -0.035 0.000 0.865 243 P CB -0.086 31.616 31.700 0.003 0.000 0.789 244 D N -1.306 119.093 120.400 -0.001 0.000 2.408 244 D HA -0.108 4.532 4.640 -0.000 0.000 0.248 244 D C 1.599 177.886 176.300 -0.021 0.000 1.122 244 D CA 1.131 55.130 54.000 -0.001 0.000 0.964 244 D CB -0.695 40.114 40.800 0.015 0.000 0.884 244 D HN 0.118 nan 8.370 nan 0.000 0.524 245 G N 0.832 109.607 108.800 -0.041 0.000 3.246 245 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.227 245 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.227 245 G C 0.468 175.335 174.900 -0.056 0.000 1.291 245 G CA 0.451 45.520 45.100 -0.052 0.000 0.900 245 G HN 0.514 nan 8.290 nan 0.000 0.538 246 Q N 1.832 121.608 119.800 -0.040 0.000 2.320 246 Q HA 0.291 4.631 4.340 -0.000 0.000 0.311 246 Q C 1.113 177.076 176.000 -0.061 0.000 1.083 246 Q CA 0.840 56.620 55.803 -0.039 0.000 1.001 246 Q CB 0.596 29.316 28.738 -0.029 0.000 1.074 246 Q HN 1.078 nan 8.270 nan 0.000 0.379 247 V N 2.338 122.221 119.914 -0.051 0.000 3.083 247 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 247 V C 0.241 176.300 176.094 -0.058 0.000 1.077 247 V CA -0.650 61.620 62.300 -0.049 0.000 1.073 247 V CB 0.919 32.725 31.823 -0.029 0.000 1.081 247 V HN 0.595 nan 8.190 nan 0.000 0.474 248 I N 0.333 120.879 120.570 -0.041 0.000 2.969 248 I HA 0.609 4.779 4.170 -0.000 0.000 0.307 248 I C 0.136 176.256 176.117 0.005 0.000 1.149 248 I CA -0.240 61.003 61.300 -0.095 0.000 1.008 248 I CB 2.310 40.135 38.000 -0.291 0.000 1.232 248 I HN 0.749 nan 8.210 nan 0.000 0.435 249 T N 5.321 119.900 114.554 0.042 0.000 2.925 249 T HA 0.841 5.191 4.350 -0.000 0.000 0.285 249 T C -0.609 174.133 174.700 0.069 0.000 1.021 249 T CA -0.369 61.770 62.100 0.066 0.000 1.042 249 T CB 1.387 70.304 68.868 0.081 0.000 1.037 249 T HN 0.539 nan 8.240 nan 0.000 0.481 250 I N -0.877 119.724 120.570 0.052 0.000 2.692 250 I HA 0.719 4.889 4.170 -0.000 0.000 0.293 250 I C 0.149 176.283 176.117 0.028 0.000 1.200 250 I CA -1.001 60.320 61.300 0.035 0.000 1.036 250 I CB 1.114 39.124 38.000 0.016 0.000 1.258 250 I HN 0.730 nan 8.210 nan 0.000 0.421 251 G N 4.763 113.567 108.800 0.007 0.000 2.992 251 G HA2 0.028 3.988 3.960 -0.000 0.000 0.195 251 G HA3 0.028 3.988 3.960 -0.000 0.000 0.195 251 G C 0.582 175.456 174.900 -0.043 0.000 2.032 251 G CA 0.502 45.609 45.100 0.012 0.000 0.831 251 G HN 0.841 nan 8.290 nan 0.000 0.647 252 N N 0.264 118.866 118.700 -0.162 0.000 2.512 252 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 252 N C 1.532 176.533 175.510 -0.850 0.000 1.073 252 N CA 1.108 53.795 53.050 -0.605 0.000 0.911 252 N CB 0.028 38.261 38.487 -0.423 0.000 0.964 252 N HN 0.478 nan 8.380 nan 0.000 0.447 253 E N 0.653 120.641 120.200 -0.353 0.000 2.268 253 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 253 E C 1.734 178.227 176.600 -0.178 0.000 0.995 253 E CA 0.346 56.602 56.400 -0.240 0.000 0.836 253 E CB -0.066 29.558 29.700 -0.128 0.000 0.763 253 E HN 0.415 nan 8.360 nan 0.000 0.491 254 R N 0.393 120.836 120.500 -0.096 0.000 2.303 254 R HA -0.164 4.176 4.340 -0.000 0.000 0.225 254 R C 0.686 177.236 176.300 0.416 0.000 1.114 254 R CA 1.404 57.582 56.100 0.131 0.000 1.007 254 R CB -0.035 30.386 30.300 0.202 0.000 0.861 254 R HN 0.350 nan 8.270 nan 0.000 0.471 255 F N -4.595 115.495 119.950 0.232 0.000 3.083 255 F HA 0.389 4.916 4.527 -0.000 0.000 0.355 255 F C 1.111 176.927 175.800 0.027 0.000 1.194 255 F CA -0.896 57.141 58.000 0.062 0.000 1.027 255 F CB -0.289 38.589 39.000 -0.204 0.000 1.386 255 F HN -0.252 nan 8.300 nan 0.000 0.513 256 R N 0.224 120.562 120.500 -0.271 0.000 2.119 256 R HA -0.021 4.319 4.340 -0.000 0.000 0.222 256 R C 2.016 178.298 176.300 -0.030 0.000 1.088 256 R CA 1.539 57.624 56.100 -0.025 0.000 0.984 256 R CB -0.501 29.768 30.300 -0.051 0.000 0.884 256 R HN 0.588 nan 8.270 nan 0.000 0.447 257 C N 0.894 120.180 119.300 -0.024 0.000 2.587 257 C HA 0.118 4.578 4.460 -0.000 0.000 0.282 257 C C -0.551 174.345 174.990 -0.156 0.000 1.277 257 C CA 0.289 59.370 59.018 0.104 0.000 1.702 257 C CB -0.730 27.003 27.740 -0.012 0.000 2.113 257 C HN 0.339 nan 8.230 nan 0.000 0.490 258 P HA -0.197 nan 4.420 nan 0.000 0.214 258 P C 1.262 178.315 177.300 -0.412 0.000 1.163 258 P CA 2.426 65.130 63.100 -0.661 0.000 0.883 258 P CB -0.383 30.511 31.700 -1.343 0.000 0.788 259 E N 0.322 120.284 120.200 -0.398 0.000 2.169 259 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 259 E C 1.815 178.110 176.600 -0.508 0.000 1.016 259 E CA 2.479 58.599 56.400 -0.466 0.000 0.817 259 E CB -1.552 27.792 29.700 -0.593 0.000 0.736 259 E HN 0.137 nan 8.360 nan 0.000 0.462 260 T N 0.941 114.969 114.554 -0.877 0.000 2.837 260 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 260 T C 1.587 176.145 174.700 -0.236 0.000 1.077 260 T CA 1.482 62.852 62.100 -1.217 0.000 1.133 260 T CB -0.371 67.858 68.868 -1.065 0.000 0.830 260 T HN 0.217 nan 8.240 nan 0.000 0.512 261 L N -0.649 120.515 121.223 -0.098 0.000 2.265 261 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 261 L C 1.197 178.025 176.870 -0.070 0.000 1.117 261 L CA 0.928 55.752 54.840 -0.026 0.000 0.782 261 L CB -0.342 41.709 42.059 -0.013 0.000 0.914 261 L HN 0.259 nan 8.230 nan 0.000 0.441 262 F N -0.274 119.586 119.950 -0.150 0.000 2.668 262 F HA 0.181 4.708 4.527 -0.000 0.000 0.297 262 F C 0.648 176.501 175.800 0.088 0.000 1.124 262 F CA -0.357 57.560 58.000 -0.138 0.000 1.353 262 F CB 0.039 38.810 39.000 -0.382 0.000 0.992 262 F HN 0.099 nan 8.300 nan 0.000 0.524 263 Q N -1.249 118.798 119.800 0.411 0.000 2.855 263 Q HA 0.197 4.537 4.340 -0.000 0.000 0.297 263 Q C -2.444 173.825 176.000 0.448 0.000 0.740 263 Q CA -1.121 54.979 55.803 0.495 0.000 1.027 263 Q CB 0.521 30.041 28.738 1.303 0.000 1.482 263 Q HN 0.086 nan 8.270 nan 0.000 0.373 264 P HA -0.237 nan 4.420 nan 0.000 0.218 264 P C 1.512 178.871 177.300 0.098 0.000 1.147 264 P CA 2.101 65.286 63.100 0.142 0.000 0.827 264 P CB 0.051 31.783 31.700 0.054 0.000 0.778 265 S N -2.049 113.652 115.700 0.001 0.000 2.462 265 S HA -0.196 4.274 4.470 -0.000 0.000 0.243 265 S C 1.612 176.132 174.600 -0.133 0.000 1.003 265 S CA 0.991 59.133 58.200 -0.096 0.000 0.970 265 S CB -1.790 61.316 63.200 -0.157 0.000 0.762 265 S HN 0.106 nan 8.310 nan 0.000 0.510 266 F N 1.040 120.966 119.950 -0.041 0.000 2.192 266 F HA 0.018 4.545 4.527 -0.000 0.000 0.301 266 F C 1.928 177.641 175.800 -0.144 0.000 1.079 266 F CA 0.987 58.929 58.000 -0.097 0.000 1.303 266 F CB -0.451 38.429 39.000 -0.199 0.000 1.024 266 F HN 0.237 nan 8.300 nan 0.000 0.494 267 I N -1.974 118.621 120.570 0.043 0.000 5.440 267 I HA 0.252 4.422 4.170 -0.000 0.000 0.231 267 I C 2.070 178.188 176.117 0.001 0.000 0.932 267 I CA 0.964 62.266 61.300 0.002 0.000 1.720 267 I CB -0.217 37.779 38.000 -0.006 0.000 1.458 267 I HN -0.041 nan 8.210 nan 0.000 0.463 268 G N -0.313 108.487 108.800 0.000 0.000 4.247 268 G HA2 0.200 4.160 3.960 -0.000 0.000 0.231 268 G HA3 0.200 4.160 3.960 -0.000 0.000 0.231 268 G C 0.215 175.111 174.900 -0.007 0.000 1.079 268 G CA -0.421 44.675 45.100 -0.007 0.000 0.850 268 G HN 0.041 nan 8.290 nan 0.000 0.435 269 M N 1.582 121.181 119.600 -0.002 0.000 2.620 269 M HA 0.034 4.514 4.480 -0.000 0.000 0.378 269 M C 0.399 176.692 176.300 -0.011 0.000 1.764 269 M CA 0.848 56.145 55.300 -0.006 0.000 1.103 269 M CB 0.119 32.717 32.600 -0.003 0.000 2.145 269 M HN 0.096 nan 8.290 nan 0.000 0.473 270 E N 1.514 121.704 120.200 -0.016 0.000 2.296 270 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 270 E C 0.294 176.880 176.600 -0.023 0.000 1.143 270 E CA -0.269 56.120 56.400 -0.019 0.000 1.145 270 E CB 0.354 30.044 29.700 -0.017 0.000 1.215 270 E HN 0.555 nan 8.360 nan 0.000 0.447 271 S N -0.162 115.524 115.700 -0.024 0.000 2.608 271 S HA 0.654 5.124 4.470 -0.000 0.000 0.291 271 S C 0.048 174.630 174.600 -0.031 0.000 1.146 271 S CA -0.748 57.432 58.200 -0.032 0.000 1.043 271 S CB 1.298 64.478 63.200 -0.035 0.000 1.037 271 S HN 0.189 nan 8.310 nan 0.000 0.520 272 A N 2.561 125.354 122.820 -0.045 0.000 2.407 272 A HA 0.580 4.900 4.320 -0.000 0.000 0.248 272 A C 0.833 178.383 177.584 -0.057 0.000 1.082 272 A CA -0.035 51.968 52.037 -0.058 0.000 0.785 272 A CB -0.501 18.456 19.000 -0.072 0.000 1.020 272 A HN 1.218 nan 8.150 nan 0.000 0.489 273 G N 1.184 109.939 108.800 -0.076 0.000 2.378 273 G HA2 0.408 4.368 3.960 -0.000 0.000 0.255 273 G HA3 0.408 4.368 3.960 -0.000 0.000 0.255 273 G C 0.920 175.775 174.900 -0.074 0.000 1.270 273 G CA 0.132 45.226 45.100 -0.010 0.000 0.876 273 G HN 1.168 nan 8.290 nan 0.000 0.521 274 I N 1.192 121.778 120.570 0.027 0.000 3.016 274 I HA -0.430 3.740 4.170 -0.000 0.000 0.191 274 I C 2.641 178.778 176.117 0.034 0.000 0.870 274 I CA 2.542 63.828 61.300 -0.025 0.000 1.180 274 I CB -1.118 36.737 38.000 -0.242 0.000 0.901 274 I HN 0.688 nan 8.210 nan 0.000 0.345 275 H N 0.821 119.710 119.070 -0.302 0.000 2.383 275 H HA -0.320 4.236 4.556 -0.000 0.000 0.286 275 H C 1.937 177.239 175.328 -0.043 0.000 1.126 275 H CA 2.502 58.460 56.048 -0.150 0.000 1.182 275 H CB -1.793 27.894 29.762 -0.125 0.000 1.352 275 H HN 0.829 nan 8.280 nan 0.000 0.480 276 E N 1.174 121.068 120.200 -0.510 0.000 2.031 276 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 276 E C 2.331 178.890 176.600 -0.068 0.000 0.994 276 E CA 2.520 58.741 56.400 -0.298 0.000 0.800 276 E CB -0.059 29.398 29.700 -0.405 0.000 0.752 276 E HN 0.702 nan 8.360 nan 0.000 0.447 277 T N -1.080 113.414 114.554 -0.101 0.000 2.635 277 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 277 T C 2.029 176.692 174.700 -0.062 0.000 1.040 277 T CA 2.324 64.379 62.100 -0.075 0.000 1.156 277 T CB -1.248 67.566 68.868 -0.089 0.000 0.863 277 T HN 0.127 nan 8.240 nan 0.000 0.430 278 T N 1.060 115.584 114.554 -0.049 0.000 2.570 278 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 278 T C 1.434 176.099 174.700 -0.059 0.000 1.071 278 T CA 1.987 64.056 62.100 -0.051 0.000 1.172 278 T CB -0.957 67.901 68.868 -0.017 0.000 0.864 278 T HN 0.532 nan 8.240 nan 0.000 0.421 279 Y N 2.443 122.667 120.300 -0.127 0.000 2.014 279 Y HA -0.292 4.258 4.550 -0.000 0.000 0.272 279 Y C 2.210 178.043 175.900 -0.113 0.000 1.164 279 Y CA 1.750 59.779 58.100 -0.119 0.000 1.114 279 Y CB -1.082 37.344 38.460 -0.057 0.000 0.961 279 Y HN 0.325 nan 8.280 nan 0.000 0.489 280 N N -0.799 117.864 118.700 -0.062 0.000 2.089 280 N HA -0.341 4.399 4.740 -0.000 0.000 0.198 280 N C 2.106 177.497 175.510 -0.199 0.000 1.017 280 N CA 1.696 54.664 53.050 -0.137 0.000 0.880 280 N CB -0.520 37.931 38.487 -0.062 0.000 1.042 280 N HN 0.404 nan 8.380 nan 0.000 0.446 281 S N 0.880 116.477 115.700 -0.172 0.000 2.354 281 S HA -0.101 4.369 4.470 -0.000 0.000 0.219 281 S C 1.935 176.401 174.600 -0.222 0.000 1.035 281 S CA 0.980 59.074 58.200 -0.177 0.000 1.037 281 S CB -0.385 62.723 63.200 -0.153 0.000 0.956 281 S HN 0.238 nan 8.310 nan 0.000 0.428 282 I N 1.502 121.899 120.570 -0.289 0.000 2.185 282 I HA -0.260 3.909 4.170 -0.000 0.000 0.246 282 I C 2.562 178.491 176.117 -0.313 0.000 1.088 282 I CA 1.315 62.398 61.300 -0.362 0.000 1.347 282 I CB -0.479 37.123 38.000 -0.664 0.000 1.041 282 I HN 0.397 nan 8.210 nan 0.000 0.415 283 M N 0.739 120.097 119.600 -0.404 0.000 2.067 283 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 283 M C 2.022 178.209 176.300 -0.188 0.000 1.069 283 M CA 1.729 56.825 55.300 -0.341 0.000 1.117 283 M CB -1.272 31.030 32.600 -0.497 0.000 1.334 283 M HN 0.142 nan 8.290 nan 0.000 0.407 284 K N -0.436 119.865 120.400 -0.165 0.000 2.589 284 K HA -0.063 4.257 4.320 -0.000 0.000 0.195 284 K C 0.424 176.984 176.600 -0.065 0.000 1.040 284 K CA -0.004 56.226 56.287 -0.095 0.000 0.950 284 K CB -0.583 31.867 32.500 -0.083 0.000 0.781 284 K HN 0.304 nan 8.250 nan 0.000 0.486 285 C N 1.009 120.253 119.300 -0.094 0.000 2.382 285 C HA 0.105 4.565 4.460 -0.000 0.000 0.363 285 C C 0.620 175.570 174.990 -0.067 0.000 1.213 285 C CA -1.337 57.636 59.018 -0.075 0.000 2.363 285 C CB 0.751 28.428 27.740 -0.105 0.000 2.397 285 C HN 0.419 nan 8.230 nan 0.000 0.573 286 D N 1.168 121.519 120.400 -0.080 0.000 2.402 286 D HA -0.038 4.602 4.640 -0.000 0.000 0.268 286 D C 1.170 177.432 176.300 -0.064 0.000 1.294 286 D CA 0.238 54.188 54.000 -0.083 0.000 0.945 286 D CB 0.116 40.839 40.800 -0.129 0.000 1.112 286 D HN 0.504 nan 8.370 nan 0.000 0.517 287 I N 3.254 123.804 120.570 -0.035 0.000 2.358 287 I HA -0.363 3.807 4.170 -0.000 0.000 0.257 287 I C 1.758 177.875 176.117 -0.000 0.000 1.123 287 I CA 1.705 63.002 61.300 -0.006 0.000 1.393 287 I CB -0.010 37.987 38.000 -0.005 0.000 1.073 287 I HN 0.625 nan 8.210 nan 0.000 0.437 288 D N 1.097 121.485 120.400 -0.021 0.000 2.077 288 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 288 D C 2.039 178.339 176.300 -0.000 0.000 0.986 288 D CA 2.428 56.422 54.000 -0.009 0.000 0.829 288 D CB -0.240 40.548 40.800 -0.020 0.000 0.983 288 D HN 0.536 nan 8.370 nan 0.000 0.453 289 I N -0.927 119.606 120.570 -0.062 0.000 2.676 289 I HA 0.008 4.178 4.170 -0.000 0.000 0.259 289 I C 2.408 178.538 176.117 0.021 0.000 1.194 289 I CA 0.436 61.703 61.300 -0.056 0.000 1.473 289 I CB -0.578 37.207 38.000 -0.358 0.000 1.096 289 I HN -0.162 nan 8.210 nan 0.000 0.443 290 R N 1.315 121.833 120.500 0.029 0.000 2.153 290 R HA -0.233 4.107 4.340 -0.000 0.000 0.252 290 R C 2.277 178.744 176.300 0.280 0.000 1.158 290 R CA 1.843 58.019 56.100 0.127 0.000 0.975 290 R CB -0.627 29.771 30.300 0.164 0.000 0.871 290 R HN 0.510 nan 8.270 nan 0.000 0.450 291 K N 1.187 121.700 120.400 0.189 0.000 2.002 291 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 291 K C 1.307 178.026 176.600 0.198 0.000 1.048 291 K CA 2.262 58.655 56.287 0.177 0.000 0.930 291 K CB -0.129 32.421 32.500 0.083 0.000 0.714 291 K HN 0.083 nan 8.250 nan 0.000 0.438 292 D N 1.102 121.595 120.400 0.154 0.000 2.103 292 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 292 D C 1.890 178.278 176.300 0.148 0.000 0.997 292 D CA 1.285 55.373 54.000 0.148 0.000 0.833 292 D CB -0.391 40.511 40.800 0.168 0.000 0.961 292 D HN 0.106 nan 8.370 nan 0.000 0.447 293 L N -0.579 120.722 121.223 0.130 0.000 2.349 293 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 293 L C 1.896 178.794 176.870 0.047 0.000 1.130 293 L CA 1.194 56.077 54.840 0.071 0.000 0.791 293 L CB -0.545 41.521 42.059 0.011 0.000 0.918 293 L HN 0.119 nan 8.230 nan 0.000 0.444 294 Y N -0.725 119.601 120.300 0.044 0.000 2.201 294 Y HA 0.014 4.564 4.550 -0.000 0.000 0.292 294 Y C 2.412 178.344 175.900 0.053 0.000 1.119 294 Y CA 0.894 59.023 58.100 0.048 0.000 1.127 294 Y CB -0.417 38.072 38.460 0.047 0.000 1.019 294 Y HN 0.070 nan 8.280 nan 0.000 0.514 295 A N -0.267 122.700 122.820 0.244 0.000 2.216 295 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 295 A C 0.282 177.938 177.584 0.119 0.000 1.160 295 A CA 0.718 52.848 52.037 0.155 0.000 0.725 295 A CB -0.584 18.485 19.000 0.115 0.000 0.784 295 A HN 0.364 nan 8.150 nan 0.000 0.472 296 N N 0.982 119.750 118.700 0.112 0.000 2.399 296 N HA 0.407 5.147 4.740 -0.000 0.000 0.284 296 N C -1.943 173.602 175.510 0.058 0.000 1.025 296 N CA -0.355 52.743 53.050 0.080 0.000 0.885 296 N CB 1.544 40.079 38.487 0.079 0.000 1.339 296 N HN 0.308 nan 8.380 nan 0.000 0.487 297 N N 0.361 119.092 118.700 0.052 0.000 2.542 297 N HA 0.286 5.026 4.740 -0.000 0.000 0.288 297 N C -1.182 174.350 175.510 0.036 0.000 1.115 297 N CA -0.515 52.556 53.050 0.036 0.000 0.924 297 N CB 2.005 40.515 38.487 0.038 0.000 1.526 297 N HN 0.055 nan 8.380 nan 0.000 0.515 298 V N 2.008 121.938 119.914 0.026 0.000 2.630 298 V HA 0.466 4.586 4.120 -0.000 0.000 0.305 298 V C 0.281 176.387 176.094 0.019 0.000 1.046 298 V CA -0.743 61.572 62.300 0.025 0.000 0.934 298 V CB 1.627 33.462 31.823 0.021 0.000 1.003 298 V HN 0.652 nan 8.190 nan 0.000 0.451 299 M N 1.961 121.573 119.600 0.020 0.000 3.462 299 M HA 0.285 4.765 4.480 -0.000 0.000 0.219 299 M C 0.373 176.673 176.300 -0.001 0.000 1.207 299 M CA -0.011 55.298 55.300 0.015 0.000 1.284 299 M CB -0.247 32.367 32.600 0.024 0.000 1.160 299 M HN 0.503 nan 8.290 nan 0.000 0.598 300 S N 1.853 117.550 115.700 -0.005 0.000 2.457 300 S HA 0.547 5.017 4.470 -0.000 0.000 0.294 300 S C 0.504 175.083 174.600 -0.035 0.000 1.201 300 S CA 0.549 58.739 58.200 -0.018 0.000 1.112 300 S CB -0.469 62.720 63.200 -0.019 0.000 1.018 300 S HN 0.963 nan 8.310 nan 0.000 0.511 301 G N 2.871 111.636 108.800 -0.060 0.000 2.368 301 G HA2 0.379 4.339 3.960 -0.000 0.000 0.301 301 G HA3 0.379 4.339 3.960 -0.000 0.000 0.301 301 G C 0.420 175.245 174.900 -0.125 0.000 1.640 301 G CA -0.127 44.923 45.100 -0.084 0.000 0.941 301 G HN 0.800 nan 8.290 nan 0.000 0.695 302 G N -0.071 108.631 108.800 -0.164 0.000 2.414 302 G HA2 0.030 3.990 3.960 -0.000 0.000 0.215 302 G HA3 0.030 3.990 3.960 -0.000 0.000 0.215 302 G C 1.914 176.695 174.900 -0.198 0.000 1.188 302 G CA 2.465 47.441 45.100 -0.206 0.000 0.783 302 G HN 1.355 nan 8.290 nan 0.000 0.537 303 T N 1.204 115.668 114.554 -0.150 0.000 2.760 303 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 303 T C 2.354 176.969 174.700 -0.140 0.000 1.047 303 T CA 1.855 63.869 62.100 -0.142 0.000 1.139 303 T CB -0.940 67.928 68.868 0.001 0.000 0.855 303 T HN 0.543 nan 8.240 nan 0.000 0.471 304 T N -0.079 114.429 114.554 -0.077 0.000 3.427 304 T HA 0.060 4.410 4.350 -0.000 0.000 0.256 304 T C 1.430 176.098 174.700 -0.054 0.000 1.172 304 T CA 0.188 62.276 62.100 -0.020 0.000 1.018 304 T CB -0.612 68.249 68.868 -0.012 0.000 0.981 304 T HN 0.114 nan 8.240 nan 0.000 0.555 305 M N -0.401 119.087 119.600 -0.187 0.000 2.534 305 M HA 0.255 4.735 4.480 -0.000 0.000 0.263 305 M C -0.032 176.202 176.300 -0.110 0.000 1.152 305 M CA -0.280 54.917 55.300 -0.172 0.000 1.145 305 M CB -1.112 31.353 32.600 -0.224 0.000 1.333 305 M HN 0.268 nan 8.290 nan 0.000 0.477 306 Y N 2.372 122.695 120.300 0.038 0.000 2.764 306 Y HA -0.030 4.520 4.550 -0.000 0.000 0.390 306 Y C -1.728 174.214 175.900 0.071 0.000 1.406 306 Y CA -1.447 56.694 58.100 0.069 0.000 1.916 306 Y CB -2.064 36.443 38.460 0.079 0.000 1.392 306 Y HN 0.157 nan 8.280 nan 0.000 0.447 307 P HA -0.165 nan 4.420 nan 0.000 0.274 307 P C 1.165 178.540 177.300 0.124 0.000 1.209 307 P CA 1.933 65.108 63.100 0.124 0.000 0.790 307 P CB 0.492 32.256 31.700 0.107 0.000 0.834 308 G N 0.709 109.556 108.800 0.077 0.000 2.196 308 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.268 308 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.268 308 G C 0.861 175.770 174.900 0.016 0.000 0.975 308 G CA 0.464 45.590 45.100 0.044 0.000 0.648 308 G HN 0.617 nan 8.290 nan 0.000 0.538 309 I N 1.396 121.995 120.570 0.048 0.000 3.083 309 I HA 0.380 4.550 4.170 -0.000 0.000 0.273 309 I C 2.434 178.582 176.117 0.051 0.000 1.297 309 I CA 1.336 62.666 61.300 0.049 0.000 1.452 309 I CB -0.635 37.437 38.000 0.121 0.000 1.078 309 I HN 0.497 nan 8.210 nan 0.000 0.484 310 A N 1.037 123.882 122.820 0.042 0.000 2.037 310 A HA -0.227 4.093 4.320 -0.000 0.000 0.200 310 A C 1.837 179.441 177.584 0.033 0.000 1.230 310 A CA 1.931 53.993 52.037 0.041 0.000 0.695 310 A CB -1.412 17.609 19.000 0.034 0.000 0.883 310 A HN 0.477 nan 8.150 nan 0.000 0.502 311 D N -0.522 119.890 120.400 0.020 0.000 2.292 311 D HA -0.217 4.423 4.640 -0.000 0.000 0.205 311 D C 1.753 178.056 176.300 0.005 0.000 0.994 311 D CA 1.593 55.601 54.000 0.013 0.000 0.897 311 D CB -0.291 40.510 40.800 0.001 0.000 0.907 311 D HN 0.415 nan 8.370 nan 0.000 0.467 312 R N 0.583 121.075 120.500 -0.013 0.000 2.177 312 R HA -0.131 4.209 4.340 -0.000 0.000 0.221 312 R C 1.999 178.315 176.300 0.026 0.000 1.110 312 R CA 1.389 57.461 56.100 -0.047 0.000 0.875 312 R CB -0.984 29.246 30.300 -0.116 0.000 0.810 312 R HN 0.007 nan 8.270 nan 0.000 0.437 313 M N 0.823 120.485 119.600 0.104 0.000 2.146 313 M HA -0.319 4.161 4.480 -0.000 0.000 0.251 313 M C 2.102 178.482 176.300 0.134 0.000 1.083 313 M CA 2.306 57.713 55.300 0.178 0.000 1.076 313 M CB -1.292 31.407 32.600 0.165 0.000 1.332 313 M HN 0.440 nan 8.290 nan 0.000 0.400 314 Q N 0.755 120.611 119.800 0.094 0.000 2.028 314 Q HA -0.251 4.089 4.340 -0.000 0.000 0.213 314 Q C 1.906 177.955 176.000 0.083 0.000 1.017 314 Q CA 2.911 58.764 55.803 0.084 0.000 0.875 314 Q CB -0.650 28.122 28.738 0.056 0.000 0.962 314 Q HN 0.532 nan 8.270 nan 0.000 0.413 315 K N -0.381 120.056 120.400 0.061 0.000 1.980 315 K HA -0.270 4.050 4.320 -0.000 0.000 0.223 315 K C 1.782 178.434 176.600 0.088 0.000 1.052 315 K CA 1.979 58.298 56.287 0.054 0.000 0.974 315 K CB -0.495 32.021 32.500 0.027 0.000 0.734 315 K HN 0.315 nan 8.250 nan 0.000 0.447 316 E N 0.488 120.769 120.200 0.134 0.000 2.276 316 E HA -0.263 4.087 4.350 -0.000 0.000 0.226 316 E C 2.094 178.799 176.600 0.176 0.000 1.090 316 E CA 2.432 58.974 56.400 0.236 0.000 0.930 316 E CB -0.684 29.205 29.700 0.314 0.000 0.791 316 E HN 0.676 nan 8.360 nan 0.000 0.467 317 I N -1.776 118.879 120.570 0.141 0.000 2.726 317 I HA -0.041 4.129 4.170 -0.000 0.000 0.243 317 I C 2.330 178.492 176.117 0.076 0.000 1.082 317 I CA 1.366 62.732 61.300 0.111 0.000 1.447 317 I CB -1.426 36.693 38.000 0.199 0.000 1.250 317 I HN -0.103 nan 8.210 nan 0.000 0.453 318 T N 0.728 115.337 114.554 0.092 0.000 2.802 318 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 318 T C 1.784 176.489 174.700 0.008 0.000 1.062 318 T CA 1.309 63.441 62.100 0.053 0.000 1.133 318 T CB -1.029 67.864 68.868 0.041 0.000 0.852 318 T HN 0.521 nan 8.240 nan 0.000 0.485 319 A N -0.103 122.716 122.820 -0.000 0.000 2.258 319 A HA 0.469 4.789 4.320 -0.000 0.000 0.206 319 A C 1.605 179.140 177.584 -0.082 0.000 1.222 319 A CA 0.433 52.455 52.037 -0.024 0.000 0.822 319 A CB -0.464 18.533 19.000 -0.005 0.000 0.804 319 A HN 0.477 nan 8.150 nan 0.000 0.483 320 L N -2.788 118.359 121.223 -0.126 0.000 3.316 320 L HA 0.324 4.664 4.340 -0.000 0.000 0.300 320 L C 0.964 177.770 176.870 -0.106 0.000 1.128 320 L CA 0.744 55.402 54.840 -0.304 0.000 1.111 320 L CB 0.019 41.610 42.059 -0.780 0.000 1.687 320 L HN 0.155 nan 8.230 nan 0.000 0.594 321 A N 1.290 124.126 122.820 0.026 0.000 2.347 321 A HA 0.594 4.914 4.320 -0.000 0.000 0.287 321 A C -2.182 175.376 177.584 -0.044 0.000 1.199 321 A CA -1.077 50.995 52.037 0.058 0.000 0.851 321 A CB -0.625 18.402 19.000 0.046 0.000 1.118 321 A HN -0.035 nan 8.150 nan 0.000 0.525 322 P HA -0.109 nan 4.420 nan 0.000 0.255 322 P C 1.282 178.542 177.300 -0.068 0.000 1.151 322 P CA 0.981 64.051 63.100 -0.050 0.000 0.767 322 P CB 0.531 32.197 31.700 -0.057 0.000 0.736 323 S N 3.555 119.232 115.700 -0.038 0.000 2.265 323 S HA -0.296 4.174 4.470 -0.000 0.000 0.368 323 S C 1.137 175.713 174.600 -0.040 0.000 1.046 323 S CA 2.256 60.437 58.200 -0.031 0.000 2.010 323 S CB -1.316 61.873 63.200 -0.020 0.000 1.582 323 S HN 0.632 nan 8.310 nan 0.000 0.486 324 T N 1.872 116.405 114.554 -0.034 0.000 2.708 324 T HA 0.285 4.635 4.350 -0.000 0.000 0.257 324 T C -0.257 174.412 174.700 -0.053 0.000 1.002 324 T CA 0.986 63.067 62.100 -0.033 0.000 1.269 324 T CB -0.780 68.074 68.868 -0.024 0.000 0.966 324 T HN 0.493 nan 8.240 nan 0.000 0.534 325 M N 3.617 123.187 119.600 -0.049 0.000 1.777 325 M HA 0.656 5.136 4.480 -0.000 0.000 0.559 325 M C -1.899 174.383 176.300 -0.029 0.000 2.215 325 M CA -0.488 54.772 55.300 -0.067 0.000 0.579 325 M CB 0.658 33.185 32.600 -0.122 0.000 4.258 325 M HN 0.456 nan 8.290 nan 0.000 0.651 326 K N 0.272 120.661 120.400 -0.019 0.000 5.574 326 K HA 0.465 4.785 4.320 -0.000 0.000 0.709 326 K C -2.283 174.339 176.600 0.038 0.000 1.185 326 K CA -0.016 56.279 56.287 0.014 0.000 0.941 326 K CB -0.413 32.099 32.500 0.019 0.000 1.145 326 K HN 0.590 nan 8.250 nan 0.000 0.480 327 I N 1.911 122.520 120.570 0.066 0.000 2.702 327 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 327 I C -0.648 175.525 176.117 0.093 0.000 1.342 327 I CA -0.535 60.832 61.300 0.112 0.000 1.063 327 I CB 1.959 40.049 38.000 0.150 0.000 1.331 327 I HN 0.586 nan 8.210 nan 0.000 0.427 328 K N 6.208 126.665 120.400 0.096 0.000 2.468 328 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 328 K C -1.071 175.575 176.600 0.077 0.000 0.932 328 K CA -0.610 55.722 56.287 0.075 0.000 0.794 328 K CB 2.262 34.799 32.500 0.062 0.000 1.241 328 K HN 0.474 nan 8.250 nan 0.000 0.428 329 I N 5.524 126.135 120.570 0.068 0.000 2.661 329 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 329 I C -0.046 176.102 176.117 0.052 0.000 1.189 329 I CA -0.874 60.464 61.300 0.063 0.000 1.123 329 I CB -0.865 37.175 38.000 0.068 0.000 1.709 329 I HN 0.550 nan 8.210 nan 0.000 0.566 330 I N 3.359 123.959 120.570 0.049 0.000 3.252 330 I HA -0.107 4.063 4.170 -0.000 0.000 0.331 330 I C 0.985 177.125 176.117 0.039 0.000 1.237 330 I CA 0.999 62.325 61.300 0.043 0.000 1.436 330 I CB -0.116 37.909 38.000 0.042 0.000 1.338 330 I HN 0.673 nan 8.210 nan 0.000 0.512 331 A N 7.420 130.263 122.820 0.037 0.000 3.266 331 A HA 0.649 4.969 4.320 -0.000 0.000 0.310 331 A C -2.233 175.370 177.584 0.031 0.000 1.066 331 A CA -1.232 50.825 52.037 0.034 0.000 0.839 331 A CB -0.203 18.820 19.000 0.037 0.000 1.192 331 A HN 0.479 nan 8.150 nan 0.000 0.496 332 P HA 0.130 nan 4.420 nan 0.000 0.272 332 P C -1.603 175.717 177.300 0.033 0.000 1.248 332 P CA -0.911 62.209 63.100 0.034 0.000 0.799 332 P CB 0.728 32.451 31.700 0.039 0.000 0.997 333 P HA -0.143 nan 4.420 nan 0.000 0.214 333 P C 0.822 178.152 177.300 0.051 0.000 1.162 333 P CA 1.617 64.739 63.100 0.036 0.000 0.874 333 P CB -0.100 31.620 31.700 0.034 0.000 0.784 334 E N 1.670 121.917 120.200 0.078 0.000 2.382 334 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 334 E C 1.035 177.709 176.600 0.123 0.000 1.125 334 E CA -0.056 56.431 56.400 0.144 0.000 0.929 334 E CB -1.018 28.778 29.700 0.161 0.000 1.053 334 E HN 0.392 nan 8.360 nan 0.000 0.475 335 R N 1.003 121.536 120.500 0.055 0.000 2.514 335 R HA 0.050 4.390 4.340 -0.000 0.000 0.216 335 R C 1.362 177.644 176.300 -0.030 0.000 1.295 335 R CA 0.511 56.625 56.100 0.025 0.000 1.246 335 R CB -0.207 30.101 30.300 0.014 0.000 1.057 335 R HN 0.002 nan 8.270 nan 0.000 0.490 336 K N -0.713 119.652 120.400 -0.059 0.000 2.412 336 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 336 K C -0.024 176.296 176.600 -0.467 0.000 1.102 336 K CA 0.084 56.204 56.287 -0.278 0.000 1.027 336 K CB 0.510 32.789 32.500 -0.368 0.000 0.931 336 K HN 0.292 nan 8.250 nan 0.000 0.557 337 Y N -1.182 119.129 120.300 0.017 0.000 2.499 337 Y HA 0.165 4.715 4.550 -0.000 0.000 0.253 337 Y C 1.842 177.815 175.900 0.123 0.000 1.105 337 Y CA -0.085 58.057 58.100 0.069 0.000 1.240 337 Y CB 0.522 39.016 38.460 0.057 0.000 1.289 337 Y HN -0.046 nan 8.280 nan 0.000 0.534 338 S N 0.477 116.291 115.700 0.191 0.000 2.429 338 S HA -0.283 4.187 4.470 -0.000 0.000 0.251 338 S C 2.038 176.697 174.600 0.098 0.000 1.104 338 S CA 2.378 60.652 58.200 0.123 0.000 1.130 338 S CB -0.713 62.523 63.200 0.060 0.000 1.000 338 S HN 0.239 nan 8.310 nan 0.000 0.449 339 V N -0.000 119.961 119.914 0.079 0.000 2.214 339 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 339 V C 1.917 178.051 176.094 0.065 0.000 1.051 339 V CA 2.432 64.755 62.300 0.039 0.000 1.003 339 V CB -1.217 30.624 31.823 0.031 0.000 0.635 339 V HN 0.829 nan 8.190 nan 0.000 0.447 340 W N 0.540 121.848 121.300 0.014 0.000 2.335 340 W HA -0.224 4.436 4.660 -0.000 0.000 0.311 340 W C 2.277 178.797 176.519 0.001 0.000 1.213 340 W CA 2.393 59.747 57.345 0.015 0.000 1.274 340 W CB -0.316 29.180 29.460 0.061 0.000 1.148 340 W HN 0.240 nan 8.180 nan 0.000 0.498 341 I N 0.622 121.426 120.570 0.391 0.000 2.069 341 I HA -0.287 3.883 4.170 -0.000 0.000 0.237 341 I C 2.734 178.797 176.117 -0.090 0.000 1.053 341 I CA 1.792 63.223 61.300 0.218 0.000 1.311 341 I CB -1.687 36.468 38.000 0.258 0.000 1.030 341 I HN 0.193 nan 8.210 nan 0.000 0.398 342 G N 0.602 109.379 108.800 -0.038 0.000 2.505 342 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 342 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 342 G C 1.684 176.486 174.900 -0.163 0.000 1.145 342 G CA 1.161 46.225 45.100 -0.061 0.000 0.761 342 G HN 0.559 nan 8.290 nan 0.000 0.571 343 G N -0.140 108.495 108.800 -0.275 0.000 2.403 343 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 343 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 343 G C 1.860 176.457 174.900 -0.505 0.000 1.154 343 G CA 1.226 46.102 45.100 -0.372 0.000 0.784 343 G HN 0.509 nan 8.290 nan 0.000 0.538 344 S N -0.094 115.193 115.700 -0.689 0.000 2.641 344 S HA 0.018 4.488 4.470 -0.000 0.000 0.239 344 S C 1.792 176.154 174.600 -0.396 0.000 0.972 344 S CA 0.282 58.055 58.200 -0.712 0.000 0.954 344 S CB -0.286 62.239 63.200 -1.126 0.000 0.767 344 S HN 0.201 nan 8.310 nan 0.000 0.539 345 I N -0.275 120.075 120.570 -0.367 0.000 3.136 345 I HA 0.177 4.347 4.170 -0.000 0.000 0.262 345 I C 1.939 177.793 176.117 -0.438 0.000 1.132 345 I CA 0.261 61.377 61.300 -0.307 0.000 1.450 345 I CB -1.559 36.303 38.000 -0.231 0.000 1.315 345 I HN 0.278 nan 8.210 nan 0.000 0.460 346 L N 2.120 123.005 121.223 -0.564 0.000 2.013 346 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 346 L C 2.307 178.351 176.870 -1.377 0.000 1.073 346 L CA 2.197 56.469 54.840 -0.947 0.000 0.753 346 L CB -0.703 40.766 42.059 -0.984 0.000 0.890 346 L HN 0.255 nan 8.230 nan 0.000 0.432 347 A N -2.154 120.048 122.820 -1.030 0.000 2.277 347 A HA 0.026 4.346 4.320 -0.000 0.000 0.208 347 A C 1.202 178.662 177.584 -0.206 0.000 1.202 347 A CA 1.035 52.734 52.037 -0.564 0.000 0.762 347 A CB -0.630 18.261 19.000 -0.182 0.000 0.770 347 A HN 0.361 nan 8.150 nan 0.000 0.487 348 S N -0.178 115.343 115.700 -0.299 0.000 2.496 348 S HA 0.574 5.044 4.470 -0.000 0.000 0.221 348 S C -1.049 173.465 174.600 -0.144 0.000 1.260 348 S CA -0.466 57.654 58.200 -0.134 0.000 1.181 348 S CB -0.505 62.621 63.200 -0.124 0.000 1.136 348 S HN 1.128 nan 8.310 nan 0.000 0.467 349 L N 2.025 123.212 121.223 -0.059 0.000 3.882 349 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 349 L C 0.796 177.680 176.870 0.025 0.000 1.003 349 L CA -0.490 54.315 54.840 -0.058 0.000 1.166 349 L CB -0.169 41.798 42.059 -0.154 0.000 1.952 349 L HN 0.302 nan 8.230 nan 0.000 0.567 350 S N 0.063 115.781 115.700 0.030 0.000 2.389 350 S HA -0.260 4.210 4.470 -0.000 0.000 0.231 350 S C 1.423 176.069 174.600 0.076 0.000 1.052 350 S CA 2.105 60.342 58.200 0.062 0.000 1.053 350 S CB -1.003 62.224 63.200 0.044 0.000 0.886 350 S HN 0.888 nan 8.310 nan 0.000 0.456 351 T N 1.667 116.247 114.554 0.044 0.000 2.721 351 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 351 T C 1.191 175.925 174.700 0.056 0.000 1.038 351 T CA 1.498 63.629 62.100 0.052 0.000 1.145 351 T CB -0.700 68.167 68.868 -0.001 0.000 0.858 351 T HN 0.452 nan 8.240 nan 0.000 0.459 352 F N 2.234 122.063 119.950 -0.202 0.000 2.192 352 F HA -0.170 4.356 4.527 -0.000 0.000 0.301 352 F C 2.261 177.973 175.800 -0.147 0.000 1.079 352 F CA 1.078 58.892 58.000 -0.310 0.000 1.303 352 F CB -0.703 38.083 39.000 -0.357 0.000 1.024 352 F HN 0.286 nan 8.300 nan 0.000 0.494 353 Q N -0.392 119.414 119.800 0.010 0.000 2.062 353 Q HA -0.349 3.991 4.340 -0.000 0.000 0.209 353 Q C 2.229 178.240 176.000 0.019 0.000 0.996 353 Q CA 2.111 57.954 55.803 0.067 0.000 0.859 353 Q CB -0.728 28.084 28.738 0.124 0.000 0.920 353 Q HN 0.554 nan 8.270 nan 0.000 0.415 354 Q N -0.420 119.414 119.800 0.055 0.000 2.389 354 Q HA -0.223 4.117 4.340 -0.000 0.000 0.213 354 Q C 1.600 177.652 176.000 0.086 0.000 0.989 354 Q CA 1.113 56.971 55.803 0.091 0.000 0.891 354 Q CB 0.178 29.003 28.738 0.145 0.000 0.923 354 Q HN 0.353 nan 8.270 nan 0.000 0.455 355 M N -1.489 118.104 119.600 -0.012 0.000 2.429 355 M HA 0.029 4.509 4.480 -0.000 0.000 0.265 355 M C 0.353 176.673 176.300 0.034 0.000 1.120 355 M CA 0.357 55.674 55.300 0.028 0.000 1.173 355 M CB -1.067 31.468 32.600 -0.108 0.000 1.343 355 M HN 0.133 nan 8.290 nan 0.000 0.464 356 W N 1.427 122.617 121.300 -0.183 0.000 2.275 356 W HA -0.012 4.648 4.660 0.000 0.000 0.353 356 W C 0.060 176.587 176.519 0.013 0.000 1.277 356 W CA -0.100 57.169 57.345 -0.127 0.000 1.347 356 W CB 0.237 29.569 29.460 -0.214 0.000 1.220 356 W HN 0.021 nan 8.180 nan 0.000 0.613 357 I N 2.698 123.543 120.570 0.460 0.000 2.537 357 I HA 0.107 4.277 4.170 -0.000 0.000 0.276 357 I C 0.393 176.802 176.117 0.487 0.000 1.063 357 I CA -0.627 60.901 61.300 0.380 0.000 1.144 357 I CB 0.290 38.501 38.000 0.352 0.000 1.252 357 I HN 0.255 nan 8.210 nan 0.000 0.480 358 T N 0.292 115.033 114.554 0.311 0.000 2.828 358 T HA 0.215 4.565 4.350 -0.000 0.000 0.290 358 T C 1.214 175.952 174.700 0.062 0.000 1.019 358 T CA -0.497 61.739 62.100 0.226 0.000 1.031 358 T CB 1.849 70.775 68.868 0.096 0.000 1.001 358 T HN 0.456 nan 8.240 nan 0.000 0.531 359 K N 0.667 121.034 120.400 -0.054 0.000 2.032 359 K HA -0.262 4.058 4.320 -0.000 0.000 0.218 359 K C 2.392 178.811 176.600 -0.301 0.000 1.054 359 K CA 2.391 58.434 56.287 -0.406 0.000 0.941 359 K CB -0.853 31.562 32.500 -0.141 0.000 0.720 359 K HN 0.829 nan 8.250 nan 0.000 0.449 360 Q N 0.051 119.777 119.800 -0.122 0.000 2.291 360 Q HA -0.087 4.253 4.340 -0.000 0.000 0.205 360 Q C 0.918 176.883 176.000 -0.058 0.000 0.970 360 Q CA 1.323 57.079 55.803 -0.079 0.000 0.876 360 Q CB 0.081 28.795 28.738 -0.040 0.000 0.935 360 Q HN 0.445 nan 8.270 nan 0.000 0.455 361 E N -1.095 119.093 120.200 -0.021 0.000 2.485 361 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 361 E C 0.125 176.761 176.600 0.061 0.000 1.098 361 E CA 0.152 56.575 56.400 0.038 0.000 0.878 361 E CB 0.277 30.044 29.700 0.112 0.000 0.939 361 E HN 0.442 nan 8.360 nan 0.000 0.503 362 Y N -0.610 119.571 120.300 -0.198 0.000 2.912 362 Y HA 0.075 4.625 4.550 -0.000 0.000 0.250 362 Y C 1.018 176.811 175.900 -0.179 0.000 1.073 362 Y CA -0.013 57.960 58.100 -0.210 0.000 1.275 362 Y CB 0.409 38.555 38.460 -0.524 0.000 1.470 362 Y HN -0.137 nan 8.280 nan 0.000 0.447 363 D N 1.233 121.517 120.400 -0.194 0.000 2.411 363 D HA -0.122 4.517 4.640 -0.000 0.000 0.226 363 D C 1.397 177.573 176.300 -0.206 0.000 0.988 363 D CA 1.530 55.410 54.000 -0.200 0.000 0.938 363 D CB 0.142 40.889 40.800 -0.087 0.000 0.883 363 D HN 0.718 nan 8.370 nan 0.000 0.525 364 E N -0.851 119.229 120.200 -0.201 0.000 2.406 364 E HA 0.220 4.570 4.350 -0.000 0.000 0.204 364 E C 1.037 177.548 176.600 -0.148 0.000 0.820 364 E CA 0.050 56.366 56.400 -0.140 0.000 1.136 364 E CB 0.267 29.917 29.700 -0.083 0.000 1.129 364 E HN -0.003 nan 8.360 nan 0.000 0.530 365 A N 1.179 123.906 122.820 -0.155 0.000 2.640 365 A HA 0.586 4.906 4.320 -0.000 0.000 0.282 365 A C 0.931 178.423 177.584 -0.153 0.000 1.357 365 A CA 0.340 52.310 52.037 -0.111 0.000 0.946 365 A CB -0.883 18.093 19.000 -0.039 0.000 1.065 365 A HN 0.405 nan 8.150 nan 0.000 0.541 366 G N 0.173 108.793 108.800 -0.300 0.000 2.915 366 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.291 366 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.291 366 G C -1.523 173.267 174.900 -0.183 0.000 1.445 366 G CA -0.066 44.853 45.100 -0.300 0.000 0.938 366 G HN 0.220 nan 8.290 nan 0.000 0.556 367 P HA 0.087 nan 4.420 nan 0.000 0.241 367 P C 1.675 179.071 177.300 0.160 0.000 1.191 367 P CA 1.402 64.703 63.100 0.335 0.000 0.771 367 P CB 0.145 32.079 31.700 0.391 0.000 0.929 368 S N -1.130 114.640 115.700 0.117 0.000 2.603 368 S HA 0.022 4.492 4.470 -0.000 0.000 0.220 368 S C 1.403 175.978 174.600 -0.043 0.000 0.967 368 S CA -0.053 58.226 58.200 0.132 0.000 0.920 368 S CB -1.042 62.322 63.200 0.275 0.000 0.773 368 S HN 0.000 nan 8.310 nan 0.000 0.529 369 I N 1.568 122.122 120.570 -0.026 0.000 3.620 369 I HA 0.250 4.420 4.170 -0.000 0.000 0.305 369 I C 1.264 177.326 176.117 -0.092 0.000 1.243 369 I CA -0.019 61.272 61.300 -0.015 0.000 1.196 369 I CB -0.030 37.997 38.000 0.044 0.000 1.004 369 I HN 0.264 nan 8.210 nan 0.000 0.487 370 V N 0.366 120.096 119.914 -0.306 0.000 3.528 370 V HA 0.122 4.242 4.120 -0.000 0.000 0.294 370 V C 1.265 177.135 176.094 -0.373 0.000 1.404 370 V CA 0.220 62.324 62.300 -0.326 0.000 1.065 370 V CB -0.734 30.921 31.823 -0.282 0.000 0.904 370 V HN 0.463 nan 8.190 nan 0.000 0.435 371 H N 2.412 121.477 119.070 -0.008 0.000 2.555 371 H HA 0.276 4.832 4.556 -0.000 0.000 0.283 371 H C 0.574 175.902 175.328 0.000 0.000 1.037 371 H CA 0.036 56.082 56.048 -0.004 0.000 1.169 371 H CB -0.130 29.648 29.762 0.026 0.000 1.375 371 H HN 0.569 nan 8.280 nan 0.000 0.582 372 R N 0.153 120.676 120.500 0.037 0.000 2.500 372 R HA 0.507 4.847 4.340 -0.000 0.000 0.299 372 R C -1.150 175.186 176.300 0.060 0.000 1.038 372 R CA -0.779 55.365 56.100 0.073 0.000 0.903 372 R CB 1.563 31.907 30.300 0.074 0.000 1.177 372 R HN -0.097 nan 8.270 nan 0.000 0.455 373 K N 1.115 121.577 120.400 0.102 0.000 2.279 373 K HA 0.526 4.846 4.320 -0.000 0.000 0.238 373 K C 0.048 176.735 176.600 0.146 0.000 1.084 373 K CA -0.727 55.651 56.287 0.152 0.000 0.885 373 K CB 1.133 33.773 32.500 0.234 0.000 1.319 373 K HN 0.597 nan 8.250 nan 0.000 0.494 374 C N -0.640 118.747 119.300 0.145 0.000 2.469 374 C HA 0.377 4.837 4.460 -0.000 0.000 0.309 374 C C 0.804 175.696 174.990 -0.163 0.000 1.385 374 C CA -0.403 58.594 59.018 -0.035 0.000 1.890 374 C CB -0.424 27.202 27.740 -0.190 0.000 2.245 374 C HN 0.558 nan 8.230 nan 0.000 0.530 375 F N 0.000 119.954 119.950 0.007 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 375 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574