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 3glq_1_A DATA FIRST_RESID 12 DATA SEQUENCE QDYVVADIAL AGWGRKELNI AETEMPGLVQ IRDEYKAQQP LKGARIAGSL DATA SEQUENCE HMTIQTGVLI ETLKALGADV RWASCNIFST QDHAAAAIVE AGTPVFAFKG DATA SEQUENCE ESLDEYWEFS HRIFEWPNGE FANMILDDGG DATLLLILGS KAEKDRSVIA DATA SEQUENCE RPTNEEEVAL FKSIERHLEI DGSWYSKRLA HIKGVTEETT TGVHRLYQME DATA SEQUENCE KDGRLPFPAF NVNDSVTKSK FDNLYGCRES LVDGIKRATD VMIAGKIAVV DATA SEQUENCE AGYGDVGKGC AQSLRGLGAT VWVTEIDPIC ALQAAMEGYR VVTMEYAADK DATA SEQUENCE ADIFVTATGN YHVINHDHMK AMRHNAIVCN IGHFDSEIDV ASTRQYQWEN DATA SEQUENCE IKPQVDHIIF PDGKRVILLA EGRLVNLGCA TGHPSFVMSN SFTNQTLAQI DATA SEQUENCE ELFTRGGEYA NKVYVLPKHL DEKVARLHLA RIGAQLSELS DDQAAYIGVS DATA SEQUENCE KAGPFKPDHY RY 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.801 176.000 -0.331 0.000 1.003 12 Q CA 0.000 55.609 55.803 -0.323 0.000 1.022 12 Q CB 0.000 28.372 28.738 -0.610 0.000 1.108 13 D N 3.143 123.462 120.400 -0.136 0.000 2.896 13 D HA 0.244 4.891 4.640 0.012 0.000 0.240 13 D C -1.379 174.929 176.300 0.013 0.000 1.193 13 D CA 0.407 54.425 54.000 0.031 0.000 0.983 13 D CB -0.170 40.675 40.800 0.075 0.000 1.074 13 D HN 0.379 nan 8.370 nan 0.000 0.496 14 Y N -2.383 117.818 120.300 -0.164 0.000 2.732 14 Y HA 0.510 5.067 4.550 0.012 0.000 0.342 14 Y C -1.918 173.813 175.900 -0.281 0.000 1.203 14 Y CA -1.429 56.287 58.100 -0.641 0.000 1.092 14 Y CB 0.698 38.854 38.460 -0.506 0.000 1.345 14 Y HN -0.231 nan 8.280 nan 0.000 0.458 15 V N 2.859 122.680 119.914 -0.155 0.000 2.488 15 V HA 0.704 4.831 4.120 0.012 0.000 0.293 15 V C -0.615 175.502 176.094 0.037 0.000 1.027 15 V CA -0.212 62.095 62.300 0.012 0.000 0.862 15 V CB 1.049 32.880 31.823 0.014 0.000 1.008 15 V HN 1.139 nan 8.190 nan 0.000 0.428 16 V N 2.000 121.997 119.914 0.139 0.000 3.141 16 V HA 0.959 5.086 4.120 0.012 0.000 0.312 16 V C 0.960 177.054 176.094 0.000 0.000 1.157 16 V CA 0.070 62.426 62.300 0.093 0.000 1.041 16 V CB 1.771 33.593 31.823 -0.003 0.000 1.071 16 V HN 0.720 nan 8.190 nan 0.000 0.441 17 A N 0.156 122.969 122.820 -0.012 0.000 1.873 17 A HA 0.135 4.462 4.320 0.012 0.000 0.215 17 A C 0.854 178.402 177.584 -0.059 0.000 1.186 17 A CA 2.226 54.182 52.037 -0.134 0.000 0.616 17 A CB -0.491 18.513 19.000 0.006 0.000 0.823 17 A HN 1.179 nan 8.150 nan 0.000 0.442 18 D N -2.582 117.817 120.400 -0.002 0.000 2.369 18 D HA 0.185 4.833 4.640 0.012 0.000 0.212 18 D C 0.020 176.325 176.300 0.009 0.000 1.326 18 D CA -0.571 53.438 54.000 0.014 0.000 0.933 18 D CB 0.391 41.212 40.800 0.035 0.000 1.516 18 D HN -0.050 nan 8.370 nan 0.000 0.557 19 I N 3.534 124.103 120.570 -0.003 0.000 2.454 19 I HA -0.011 4.166 4.170 0.012 0.000 0.254 19 I C 1.980 178.087 176.117 -0.017 0.000 1.156 19 I CA 1.660 62.931 61.300 -0.049 0.000 1.433 19 I CB 0.006 37.979 38.000 -0.045 0.000 1.082 19 I HN 0.517 nan 8.210 nan 0.000 0.432 20 A N -0.313 122.517 122.820 0.018 0.000 2.172 20 A HA -0.028 4.299 4.320 0.012 0.000 0.216 20 A C 2.045 179.675 177.584 0.077 0.000 1.154 20 A CA 0.879 52.938 52.037 0.037 0.000 0.701 20 A CB -0.862 18.161 19.000 0.038 0.000 0.789 20 A HN 0.488 nan 8.150 nan 0.000 0.465 21 L N -1.082 120.200 121.223 0.098 0.000 2.599 21 L HA 0.012 4.359 4.340 0.012 0.000 0.230 21 L C 2.654 179.615 176.870 0.151 0.000 1.141 21 L CA 0.353 55.310 54.840 0.194 0.000 0.877 21 L CB -0.330 41.849 42.059 0.200 0.000 1.009 21 L HN 0.425 nan 8.230 nan 0.000 0.447 22 A N 0.699 123.553 122.820 0.057 0.000 1.902 22 A HA -0.113 4.214 4.320 0.012 0.000 0.217 22 A C 2.411 180.024 177.584 0.049 0.000 1.181 22 A CA 1.707 53.745 52.037 0.003 0.000 0.623 22 A CB -0.955 18.018 19.000 -0.046 0.000 0.818 22 A HN 0.419 nan 8.150 nan 0.000 0.443 23 G N -1.276 107.579 108.800 0.092 0.000 2.446 23 G HA2 -0.296 3.671 3.960 0.012 0.000 0.217 23 G HA3 -0.296 3.671 3.960 0.012 0.000 0.217 23 G C 1.364 176.380 174.900 0.194 0.000 1.168 23 G CA 1.182 46.346 45.100 0.106 0.000 0.771 23 G HN 0.656 nan 8.290 nan 0.000 0.551 24 W N 2.135 123.454 121.300 0.032 0.000 2.317 24 W HA -0.049 4.618 4.660 0.011 0.000 0.318 24 W C 2.434 179.041 176.519 0.146 0.000 1.227 24 W CA 1.786 59.169 57.345 0.063 0.000 1.269 24 W CB -0.876 28.603 29.460 0.033 0.000 1.155 24 W HN 0.119 nan 8.180 nan 0.000 0.484 25 G N 0.298 109.128 108.800 0.049 0.000 2.440 25 G HA2 -0.358 3.610 3.960 0.012 0.000 0.218 25 G HA3 -0.358 3.610 3.960 0.012 0.000 0.218 25 G C 1.601 176.450 174.900 -0.086 0.000 1.154 25 G CA 1.435 46.435 45.100 -0.165 0.000 0.767 25 G HN 0.274 nan 8.290 nan 0.000 0.552 26 R N 0.892 121.383 120.500 -0.015 0.000 2.075 26 R HA 0.065 4.412 4.340 0.012 0.000 0.232 26 R C 2.409 178.722 176.300 0.023 0.000 1.126 26 R CA 1.560 57.650 56.100 -0.016 0.000 0.963 26 R CB -0.470 29.824 30.300 -0.010 0.000 0.858 26 R HN 0.344 nan 8.270 nan 0.000 0.435 27 K N 0.168 120.619 120.400 0.085 0.000 2.147 27 K HA -0.110 4.217 4.320 0.012 0.000 0.205 27 K C 1.924 178.585 176.600 0.101 0.000 1.049 27 K CA 1.709 58.058 56.287 0.104 0.000 0.936 27 K CB -0.035 32.560 32.500 0.159 0.000 0.722 27 K HN 0.354 nan 8.250 nan 0.000 0.446 28 E N 0.641 120.906 120.200 0.108 0.000 2.216 28 E HA -0.087 4.270 4.350 0.012 0.000 0.192 28 E C 1.972 178.578 176.600 0.010 0.000 0.988 28 E CA 0.528 56.975 56.400 0.077 0.000 0.834 28 E CB 0.052 29.804 29.700 0.086 0.000 0.772 28 E HN 0.248 nan 8.360 nan 0.000 0.479 29 L N 1.277 122.482 121.223 -0.030 0.000 2.056 29 L HA -0.170 4.177 4.340 0.012 0.000 0.207 29 L C 2.047 178.909 176.870 -0.013 0.000 1.078 29 L CA 0.701 55.513 54.840 -0.046 0.000 0.749 29 L CB -0.409 41.600 42.059 -0.083 0.000 0.901 29 L HN 0.094 nan 8.230 nan 0.000 0.433 30 N N 0.574 119.275 118.700 0.001 0.000 2.061 30 N HA -0.200 4.548 4.740 0.012 0.000 0.193 30 N C 1.887 177.410 175.510 0.023 0.000 1.030 30 N CA 1.599 54.655 53.050 0.011 0.000 0.856 30 N CB -0.381 38.117 38.487 0.019 0.000 1.023 30 N HN 0.320 nan 8.380 nan 0.000 0.424 31 I N 1.149 121.740 120.570 0.036 0.000 2.179 31 I HA -0.234 3.943 4.170 0.012 0.000 0.242 31 I C 2.335 178.480 176.117 0.047 0.000 1.088 31 I CA 1.081 62.408 61.300 0.045 0.000 1.357 31 I CB -0.337 37.699 38.000 0.060 0.000 1.051 31 I HN 0.075 nan 8.210 nan 0.000 0.409 32 A N 0.472 123.317 122.820 0.041 0.000 1.940 32 A HA -0.239 4.088 4.320 0.012 0.000 0.219 32 A C 2.170 179.784 177.584 0.050 0.000 1.176 32 A CA 1.723 53.789 52.037 0.048 0.000 0.631 32 A CB -0.629 18.388 19.000 0.029 0.000 0.814 32 A HN 0.468 nan 8.150 nan 0.000 0.446 33 E N -0.624 119.595 120.200 0.030 0.000 2.160 33 E HA -0.182 4.175 4.350 0.012 0.000 0.195 33 E C 2.064 178.687 176.600 0.038 0.000 0.991 33 E CA 1.685 58.101 56.400 0.026 0.000 0.810 33 E CB -0.354 29.352 29.700 0.009 0.000 0.742 33 E HN 0.863 nan 8.360 nan 0.000 0.466 34 T N -1.386 113.195 114.554 0.045 0.000 3.088 34 T HA 0.015 4.373 4.350 0.012 0.000 0.259 34 T C 1.426 176.177 174.700 0.086 0.000 1.122 34 T CA 0.399 62.530 62.100 0.051 0.000 1.095 34 T CB 0.230 69.122 68.868 0.039 0.000 0.930 34 T HN -0.065 nan 8.240 nan 0.000 0.508 35 E N 0.582 120.847 120.200 0.110 0.000 2.474 35 E HA 0.278 4.635 4.350 0.012 0.000 0.195 35 E C 0.273 177.008 176.600 0.226 0.000 1.039 35 E CA 0.184 56.699 56.400 0.192 0.000 0.881 35 E CB 0.323 30.126 29.700 0.171 0.000 0.970 35 E HN 0.640 nan 8.360 nan 0.000 0.486 36 M N 1.630 121.302 119.600 0.120 0.000 2.746 36 M HA 0.190 4.677 4.480 0.012 0.000 0.209 36 M C -1.964 174.338 176.300 0.003 0.000 1.077 36 M CA -1.476 53.867 55.300 0.072 0.000 0.695 36 M CB 1.572 34.214 32.600 0.069 0.000 1.416 36 M HN -0.234 nan 8.290 nan 0.000 0.459 37 P HA -0.045 nan 4.420 nan 0.000 0.223 37 P C 1.340 178.476 177.300 -0.273 0.000 1.151 37 P CA 1.196 64.204 63.100 -0.155 0.000 0.787 37 P CB 0.172 31.778 31.700 -0.158 0.000 0.788 38 G N 0.476 109.012 108.800 -0.439 0.000 2.402 38 G HA2 -0.152 3.815 3.960 0.012 0.000 0.216 38 G HA3 -0.152 3.815 3.960 0.012 0.000 0.216 38 G C 1.630 176.495 174.900 -0.058 0.000 1.162 38 G CA 0.316 45.241 45.100 -0.291 0.000 0.777 38 G HN 0.215 nan 8.290 nan 0.000 0.539 39 L N 0.202 121.423 121.223 -0.004 0.000 2.044 39 L HA -0.047 4.300 4.340 0.012 0.000 0.205 39 L C 3.002 179.874 176.870 0.005 0.000 1.075 39 L CA 0.386 55.240 54.840 0.024 0.000 0.747 39 L CB -0.560 41.530 42.059 0.052 0.000 0.903 39 L HN 0.065 nan 8.230 nan 0.000 0.435 40 V N -0.166 119.742 119.914 -0.011 0.000 2.282 40 V HA -0.355 3.772 4.120 0.012 0.000 0.249 40 V C 2.447 178.536 176.094 -0.008 0.000 1.057 40 V CA 1.920 64.214 62.300 -0.010 0.000 1.032 40 V CB -0.617 31.197 31.823 -0.014 0.000 0.645 40 V HN 0.509 nan 8.190 nan 0.000 0.447 41 Q N -1.078 118.706 119.800 -0.027 0.000 2.224 41 Q HA -0.116 4.231 4.340 0.012 0.000 0.203 41 Q C 2.240 178.256 176.000 0.026 0.000 0.970 41 Q CA 1.176 56.970 55.803 -0.016 0.000 0.865 41 Q CB -0.092 28.620 28.738 -0.044 0.000 0.922 41 Q HN 0.507 nan 8.270 nan 0.000 0.445 42 I N 0.598 121.199 120.570 0.053 0.000 2.353 42 I HA -0.198 3.979 4.170 0.012 0.000 0.248 42 I C 2.085 178.296 176.117 0.157 0.000 1.119 42 I CA 1.279 62.666 61.300 0.145 0.000 1.417 42 I CB -0.646 37.424 38.000 0.117 0.000 1.078 42 I HN 0.235 nan 8.210 nan 0.000 0.421 43 R N 0.717 121.262 120.500 0.076 0.000 2.091 43 R HA -0.189 4.159 4.340 0.012 0.000 0.238 43 R C 1.802 178.140 176.300 0.064 0.000 1.136 43 R CA 1.644 57.782 56.100 0.062 0.000 0.959 43 R CB -0.375 29.938 30.300 0.022 0.000 0.856 43 R HN 0.358 nan 8.270 nan 0.000 0.437 44 D N 0.404 120.827 120.400 0.039 0.000 2.117 44 D HA -0.163 4.484 4.640 0.012 0.000 0.198 44 D C 1.781 178.083 176.300 0.004 0.000 0.982 44 D CA 1.027 55.037 54.000 0.016 0.000 0.828 44 D CB -0.219 40.581 40.800 -0.000 0.000 0.967 44 D HN 0.352 nan 8.370 nan 0.000 0.464 45 E N -0.514 119.684 120.200 -0.005 0.000 2.077 45 E HA -0.195 4.162 4.350 0.012 0.000 0.193 45 E C 1.007 177.500 176.600 -0.179 0.000 0.989 45 E CA 0.976 57.306 56.400 -0.116 0.000 0.800 45 E CB -0.019 29.573 29.700 -0.179 0.000 0.746 45 E HN 0.351 nan 8.360 nan 0.000 0.452 46 Y N -0.906 119.396 120.300 0.003 0.000 2.458 46 Y HA 0.186 4.743 4.550 0.011 0.000 0.256 46 Y C 2.154 178.058 175.900 0.007 0.000 1.159 46 Y CA 0.546 58.652 58.100 0.009 0.000 1.261 46 Y CB 0.273 38.739 38.460 0.012 0.000 1.119 46 Y HN 0.065 nan 8.280 nan 0.000 0.524 47 K N 0.883 121.346 120.400 0.106 0.000 2.032 47 K HA -0.148 4.179 4.320 0.012 0.000 0.209 47 K C 2.274 178.907 176.600 0.055 0.000 1.048 47 K CA 1.677 58.003 56.287 0.066 0.000 0.927 47 K CB -1.368 31.153 32.500 0.035 0.000 0.712 47 K HN 0.406 nan 8.250 nan 0.000 0.441 48 A N 0.475 123.318 122.820 0.038 0.000 1.902 48 A HA -0.233 4.094 4.320 0.012 0.000 0.217 48 A C 2.346 179.959 177.584 0.048 0.000 1.181 48 A CA 2.055 54.110 52.037 0.030 0.000 0.623 48 A CB -0.446 18.561 19.000 0.010 0.000 0.818 48 A HN 0.719 nan 8.150 nan 0.000 0.443 49 Q N -1.525 118.319 119.800 0.072 0.000 2.224 49 Q HA -0.158 4.189 4.340 0.012 0.000 0.203 49 Q C -0.226 175.836 176.000 0.104 0.000 0.970 49 Q CA 0.893 56.755 55.803 0.097 0.000 0.865 49 Q CB -0.025 28.799 28.738 0.144 0.000 0.922 49 Q HN 0.545 nan 8.270 nan 0.000 0.445 50 Q N -0.290 119.572 119.800 0.103 0.000 2.443 50 Q HA -0.176 4.171 4.340 0.012 0.000 0.337 50 Q C -1.850 174.207 176.000 0.095 0.000 1.401 50 Q CA 1.023 56.874 55.803 0.080 0.000 0.943 50 Q CB -0.988 27.784 28.738 0.057 0.000 1.177 50 Q HN 0.540 nan 8.270 nan 0.000 0.394 51 P HA -0.140 nan 4.420 nan 0.000 0.222 51 P C 1.056 178.454 177.300 0.164 0.000 1.147 51 P CA 0.965 64.149 63.100 0.139 0.000 0.790 51 P CB 0.132 31.888 31.700 0.093 0.000 0.780 52 L N -1.012 120.224 121.223 0.021 0.000 2.653 52 L HA 0.194 4.541 4.340 0.012 0.000 0.231 52 L C 1.318 178.078 176.870 -0.184 0.000 1.153 52 L CA -0.334 54.402 54.840 -0.174 0.000 0.933 52 L CB -0.358 41.568 42.059 -0.222 0.000 1.175 52 L HN -0.104 nan 8.230 nan 0.000 0.473 53 K N 1.333 121.737 120.400 0.006 0.000 2.412 53 K HA 0.169 4.496 4.320 0.012 0.000 0.284 53 K C 1.046 177.695 176.600 0.082 0.000 1.046 53 K CA 1.001 57.303 56.287 0.025 0.000 0.999 53 K CB 0.476 33.015 32.500 0.066 0.000 0.941 53 K HN 0.276 nan 8.250 nan 0.000 0.474 54 G N 2.160 110.964 108.800 0.007 0.000 2.175 54 G HA2 -0.271 3.696 3.960 0.012 0.000 0.244 54 G HA3 -0.271 3.696 3.960 0.012 0.000 0.244 54 G C 0.036 174.879 174.900 -0.095 0.000 0.982 54 G CA 0.103 45.248 45.100 0.075 0.000 0.641 54 G HN 0.889 nan 8.290 nan 0.000 0.527 55 A N 0.277 122.737 122.820 -0.600 0.000 2.366 55 A HA 0.774 5.101 4.320 0.012 0.000 0.272 55 A C 0.566 177.903 177.584 -0.412 0.000 1.135 55 A CA -0.021 51.482 52.037 -0.890 0.000 0.804 55 A CB 0.357 18.611 19.000 -1.242 0.000 1.064 55 A HN 0.443 nan 8.150 nan 0.000 0.499 56 R N 2.515 122.776 120.500 -0.398 0.000 2.358 56 R HA 0.394 4.741 4.340 0.012 0.000 0.309 56 R C -1.262 174.837 176.300 -0.334 0.000 1.026 56 R CA -0.114 55.665 56.100 -0.536 0.000 0.909 56 R CB 1.192 30.791 30.300 -1.169 0.000 1.153 56 R HN 0.710 nan 8.270 nan 0.000 0.515 57 I N 2.491 123.081 120.570 0.033 0.000 2.304 57 I HA 0.296 4.473 4.170 0.012 0.000 0.291 57 I C 0.401 176.661 176.117 0.238 0.000 1.018 57 I CA -0.528 60.822 61.300 0.084 0.000 1.260 57 I CB 1.636 39.674 38.000 0.064 0.000 1.390 57 I HN 0.537 nan 8.210 nan 0.000 0.475 58 A N 5.417 128.299 122.820 0.103 0.000 2.276 58 A HA 0.687 5.014 4.320 0.012 0.000 0.300 58 A C 0.332 177.664 177.584 -0.419 0.000 1.235 58 A CA -0.333 51.628 52.037 -0.127 0.000 0.867 58 A CB 0.411 19.165 19.000 -0.410 0.000 1.137 58 A HN 0.842 nan 8.150 nan 0.000 0.527 59 G N 0.654 108.995 108.800 -0.764 0.000 2.416 59 G HA2 0.494 4.461 3.960 0.012 0.000 0.324 59 G HA3 0.494 4.461 3.960 0.012 0.000 0.324 59 G C -0.449 173.623 174.900 -1.379 0.000 1.194 59 G CA -0.193 43.985 45.100 -1.536 0.000 0.922 59 G HN 0.914 nan 8.290 nan 0.000 0.467 60 S N 2.200 117.377 115.700 -0.872 0.000 2.718 60 S HA 0.685 5.162 4.470 0.012 0.000 0.294 60 S C -0.902 173.496 174.600 -0.337 0.000 1.157 60 S CA -0.632 57.251 58.200 -0.528 0.000 1.121 60 S CB -0.039 62.988 63.200 -0.289 0.000 1.015 60 S HN 0.672 nan 8.310 nan 0.000 0.479 61 L N 4.934 126.026 121.223 -0.218 0.000 2.705 61 L HA 0.373 4.720 4.340 0.012 0.000 0.260 61 L C -0.833 176.150 176.870 0.189 0.000 0.921 61 L CA -0.741 54.100 54.840 0.002 0.000 0.948 61 L CB 1.274 43.465 42.059 0.221 0.000 1.427 61 L HN 0.720 nan 8.230 nan 0.000 0.432 62 H N 4.323 123.525 119.070 0.220 0.000 3.199 62 H HA -0.151 4.413 4.556 0.013 0.000 0.267 62 H C 0.193 175.633 175.328 0.187 0.000 0.848 62 H CA 0.494 56.648 56.048 0.177 0.000 1.426 62 H CB 0.261 30.100 29.762 0.130 0.000 1.350 62 H HN 0.435 nan 8.280 nan 0.000 0.527 63 M N 4.689 124.438 119.600 0.248 0.000 2.974 63 M HA 0.078 4.565 4.480 0.012 0.000 0.301 63 M C -0.103 176.207 176.300 0.016 0.000 1.409 63 M CA -0.276 55.089 55.300 0.109 0.000 1.515 63 M CB -0.554 32.110 32.600 0.107 0.000 1.163 63 M HN 0.625 nan 8.290 nan 0.000 0.520 64 T N -0.322 114.235 114.554 0.005 0.000 2.938 64 T HA 0.473 4.830 4.350 0.012 0.000 0.285 64 T C 1.293 175.918 174.700 -0.126 0.000 1.028 64 T CA -1.039 61.037 62.100 -0.040 0.000 1.005 64 T CB 0.857 69.752 68.868 0.045 0.000 1.157 64 T HN 0.306 nan 8.240 nan 0.000 0.550 65 I N 0.717 121.186 120.570 -0.168 0.000 2.208 65 I HA -0.163 4.014 4.170 0.012 0.000 0.245 65 I C 2.577 178.653 176.117 -0.068 0.000 1.097 65 I CA 1.616 62.809 61.300 -0.178 0.000 1.363 65 I CB -1.512 36.393 38.000 -0.157 0.000 1.051 65 I HN 0.674 nan 8.210 nan 0.000 0.413 66 Q N 0.097 119.915 119.800 0.030 0.000 2.084 66 Q HA -0.137 4.210 4.340 0.012 0.000 0.202 66 Q C 2.259 178.413 176.000 0.257 0.000 0.978 66 Q CA 2.054 57.956 55.803 0.165 0.000 0.844 66 Q CB -0.889 27.963 28.738 0.190 0.000 0.898 66 Q HN 0.397 nan 8.270 nan 0.000 0.426 67 T N -0.115 114.523 114.554 0.140 0.000 2.867 67 T HA -0.078 4.279 4.350 0.012 0.000 0.268 67 T C 1.756 176.200 174.700 -0.425 0.000 1.057 67 T CA 1.074 63.052 62.100 -0.204 0.000 1.136 67 T CB -0.604 68.171 68.868 -0.156 0.000 0.874 67 T HN 0.570 nan 8.240 nan 0.000 0.466 68 G N 1.354 109.969 108.800 -0.307 0.000 2.446 68 G HA2 -0.202 3.765 3.960 0.012 0.000 0.217 68 G HA3 -0.202 3.765 3.960 0.012 0.000 0.217 68 G C 1.660 176.401 174.900 -0.265 0.000 1.168 68 G CA 1.074 45.974 45.100 -0.333 0.000 0.771 68 G HN 0.455 nan 8.290 nan 0.000 0.551 69 V N 0.904 120.727 119.914 -0.151 0.000 2.407 69 V HA -0.140 3.987 4.120 0.012 0.000 0.248 69 V C 2.661 178.677 176.094 -0.129 0.000 1.055 69 V CA 1.579 63.823 62.300 -0.095 0.000 1.049 69 V CB -0.544 31.276 31.823 -0.005 0.000 0.662 69 V HN 0.363 nan 8.190 nan 0.000 0.455 70 L N 0.179 121.284 121.223 -0.197 0.000 2.017 70 L HA -0.113 4.235 4.340 0.012 0.000 0.208 70 L C 2.183 178.849 176.870 -0.340 0.000 1.073 70 L CA 1.840 56.503 54.840 -0.295 0.000 0.745 70 L CB -0.557 41.111 42.059 -0.652 0.000 0.894 70 L HN 0.208 nan 8.230 nan 0.000 0.432 71 I N -0.303 119.964 120.570 -0.505 0.000 2.163 71 I HA -0.294 3.883 4.170 0.012 0.000 0.243 71 I C 2.353 178.304 176.117 -0.277 0.000 1.085 71 I CA 1.689 62.681 61.300 -0.512 0.000 1.347 71 I CB -0.349 37.220 38.000 -0.717 0.000 1.044 71 I HN 0.368 nan 8.210 nan 0.000 0.408 72 E N -0.145 119.915 120.200 -0.234 0.000 2.274 72 E HA -0.125 4.232 4.350 0.012 0.000 0.194 72 E C 2.049 178.584 176.600 -0.107 0.000 0.996 72 E CA 1.302 57.611 56.400 -0.151 0.000 0.840 72 E CB -0.044 29.577 29.700 -0.133 0.000 0.772 72 E HN 0.488 nan 8.360 nan 0.000 0.491 73 T N 1.570 116.059 114.554 -0.108 0.000 2.777 73 T HA -0.085 4.272 4.350 0.012 0.000 0.266 73 T C 1.974 176.632 174.700 -0.071 0.000 1.040 73 T CA 0.713 62.772 62.100 -0.069 0.000 1.141 73 T CB -0.104 68.732 68.868 -0.054 0.000 0.868 73 T HN 0.088 nan 8.240 nan 0.000 0.444 74 L N 0.440 121.606 121.223 -0.094 0.000 2.046 74 L HA -0.077 4.270 4.340 0.012 0.000 0.208 74 L C 2.611 179.440 176.870 -0.068 0.000 1.077 74 L CA 1.386 56.178 54.840 -0.080 0.000 0.747 74 L CB -0.446 41.575 42.059 -0.065 0.000 0.896 74 L HN 0.187 nan 8.230 nan 0.000 0.432 75 K N 0.037 120.396 120.400 -0.069 0.000 2.148 75 K HA -0.080 4.247 4.320 0.012 0.000 0.204 75 K C 2.166 178.742 176.600 -0.040 0.000 1.050 75 K CA 1.171 57.427 56.287 -0.051 0.000 0.942 75 K CB -0.213 32.252 32.500 -0.058 0.000 0.724 75 K HN 0.273 nan 8.250 nan 0.000 0.446 76 A N 0.958 123.754 122.820 -0.040 0.000 2.066 76 A HA -0.040 4.287 4.320 0.012 0.000 0.218 76 A C 1.757 179.337 177.584 -0.007 0.000 1.157 76 A CA 0.957 52.981 52.037 -0.021 0.000 0.670 76 A CB -0.298 18.691 19.000 -0.018 0.000 0.804 76 A HN 0.168 nan 8.150 nan 0.000 0.453 77 L N -1.627 119.586 121.223 -0.015 0.000 2.611 77 L HA 0.265 4.612 4.340 0.012 0.000 0.229 77 L C 1.549 178.410 176.870 -0.015 0.000 1.137 77 L CA 0.565 55.404 54.840 -0.002 0.000 0.901 77 L CB 0.024 42.070 42.059 -0.022 0.000 1.098 77 L HN 0.555 nan 8.230 nan 0.000 0.456 78 G N -0.282 108.502 108.800 -0.027 0.000 2.211 78 G HA2 -0.193 3.774 3.960 0.012 0.000 0.201 78 G HA3 -0.193 3.774 3.960 0.012 0.000 0.201 78 G C 0.394 175.257 174.900 -0.063 0.000 0.997 78 G CA -0.159 44.923 45.100 -0.030 0.000 0.652 78 G HN 0.406 nan 8.290 nan 0.000 0.500 79 A N 0.106 122.873 122.820 -0.088 0.000 2.386 79 A HA 0.564 4.891 4.320 0.012 0.000 0.248 79 A C 0.009 177.579 177.584 -0.023 0.000 1.082 79 A CA 0.665 52.636 52.037 -0.110 0.000 0.789 79 A CB 0.568 19.497 19.000 -0.119 0.000 1.025 79 A HN 0.361 nan 8.150 nan 0.000 0.490 80 D N 0.372 120.784 120.400 0.021 0.000 2.168 80 D HA 0.570 5.217 4.640 0.012 0.000 0.246 80 D C -0.987 175.499 176.300 0.309 0.000 1.050 80 D CA -0.035 54.060 54.000 0.159 0.000 0.857 80 D CB 1.525 42.455 40.800 0.217 0.000 1.169 80 D HN 0.193 nan 8.370 nan 0.000 0.453 81 V N 3.933 124.017 119.914 0.284 0.000 2.841 81 V HA 0.590 4.717 4.120 0.012 0.000 0.310 81 V C -0.284 175.868 176.094 0.096 0.000 1.090 81 V CA -0.837 61.639 62.300 0.294 0.000 0.930 81 V CB 2.254 34.195 31.823 0.197 0.000 1.014 81 V HN 0.502 nan 8.190 nan 0.000 0.425 82 R N 2.526 123.060 120.500 0.057 0.000 2.686 82 R HA 0.540 4.887 4.340 0.012 0.000 0.283 82 R C -1.715 174.650 176.300 0.109 0.000 0.978 82 R CA -0.571 55.478 56.100 -0.084 0.000 0.897 82 R CB 2.686 32.701 30.300 -0.474 0.000 1.192 82 R HN 0.711 nan 8.270 nan 0.000 0.457 83 W N 1.197 122.440 121.300 -0.095 0.000 2.936 83 W HA 0.712 5.378 4.660 0.011 0.000 0.338 83 W C -1.446 175.055 176.519 -0.030 0.000 1.121 83 W CA -0.443 56.848 57.345 -0.091 0.000 1.209 83 W CB 2.399 31.779 29.460 -0.133 0.000 1.420 83 W HN 0.678 nan 8.180 nan 0.000 0.516 84 A N 2.034 124.778 122.820 -0.127 0.000 2.515 84 A HA 0.587 4.914 4.320 0.012 0.000 0.296 84 A C -0.956 176.613 177.584 -0.025 0.000 1.094 84 A CA -0.465 51.559 52.037 -0.022 0.000 0.718 84 A CB 1.844 20.774 19.000 -0.117 0.000 1.307 84 A HN 0.383 nan 8.150 nan 0.000 0.408 85 S N -0.909 114.831 115.700 0.067 0.000 2.617 85 S HA 0.295 4.772 4.470 0.012 0.000 0.269 85 S C 0.953 175.574 174.600 0.034 0.000 1.292 85 S CA 0.027 58.286 58.200 0.098 0.000 1.010 85 S CB 0.373 63.673 63.200 0.168 0.000 0.944 85 S HN 1.655 nan 8.310 nan 0.000 0.536 86 C N 3.283 122.574 119.300 -0.014 0.000 2.780 86 C HA 0.537 5.004 4.460 0.012 0.000 0.287 86 C C 0.328 175.364 174.990 0.077 0.000 1.288 86 C CA -0.923 58.122 59.018 0.044 0.000 1.713 86 C CB -2.067 25.601 27.740 -0.119 0.000 1.955 86 C HN 0.727 nan 8.230 nan 0.000 0.613 87 N N 0.767 119.550 118.700 0.137 0.000 2.367 87 N HA 0.280 5.027 4.740 0.012 0.000 0.278 87 N C 0.534 176.029 175.510 -0.025 0.000 1.117 87 N CA -0.371 52.665 53.050 -0.023 0.000 0.867 87 N CB 1.583 40.132 38.487 0.103 0.000 1.649 87 N HN 0.356 nan 8.380 nan 0.000 0.479 88 I N -0.995 119.399 120.570 -0.294 0.000 2.614 88 I HA 0.037 4.214 4.170 0.012 0.000 0.258 88 I C 0.249 176.241 176.117 -0.208 0.000 1.189 88 I CA 1.130 62.220 61.300 -0.350 0.000 1.462 88 I CB -0.216 37.381 38.000 -0.671 0.000 1.092 88 I HN 0.201 nan 8.210 nan 0.000 0.442 89 F N 1.221 121.178 119.950 0.012 0.000 2.682 89 F HA 0.220 4.754 4.527 0.011 0.000 0.308 89 F C 2.342 178.171 175.800 0.048 0.000 1.093 89 F CA -0.180 57.839 58.000 0.031 0.000 1.244 89 F CB -0.204 38.808 39.000 0.021 0.000 1.052 89 F HN 0.153 nan 8.300 nan 0.000 0.573 90 S N -2.104 113.730 115.700 0.224 0.000 2.548 90 S HA 0.066 4.543 4.470 0.012 0.000 0.215 90 S C 0.898 175.590 174.600 0.154 0.000 0.976 90 S CA -0.042 58.253 58.200 0.158 0.000 0.908 90 S CB -0.757 62.558 63.200 0.192 0.000 0.781 90 S HN 0.044 nan 8.310 nan 0.000 0.519 91 T N 3.487 118.142 114.554 0.168 0.000 2.916 91 T HA 0.144 4.501 4.350 0.012 0.000 0.303 91 T C -0.261 174.501 174.700 0.104 0.000 1.025 91 T CA 0.255 62.435 62.100 0.133 0.000 1.142 91 T CB 0.567 69.522 68.868 0.145 0.000 0.947 91 T HN 0.419 nan 8.240 nan 0.000 0.544 92 Q N 2.540 122.361 119.800 0.035 0.000 2.368 92 Q HA 0.156 4.503 4.340 0.012 0.000 0.256 92 Q C 0.297 176.277 176.000 -0.033 0.000 0.980 92 Q CA -0.710 55.098 55.803 0.008 0.000 0.887 92 Q CB 1.140 29.809 28.738 -0.116 0.000 1.221 92 Q HN 0.569 nan 8.270 nan 0.000 0.458 93 D N 1.358 121.805 120.400 0.079 0.000 2.178 93 D HA -0.190 4.457 4.640 0.012 0.000 0.201 93 D C 1.732 178.024 176.300 -0.012 0.000 0.980 93 D CA 1.333 55.372 54.000 0.065 0.000 0.842 93 D CB 0.136 41.015 40.800 0.131 0.000 0.948 93 D HN 0.663 nan 8.370 nan 0.000 0.472 94 H N 0.635 119.541 119.070 -0.273 0.000 2.387 94 H HA 0.106 4.669 4.556 0.011 0.000 0.299 94 H C 1.880 177.014 175.328 -0.324 0.000 1.090 94 H CA 1.363 57.181 56.048 -0.382 0.000 1.332 94 H CB -0.718 28.497 29.762 -0.913 0.000 1.386 94 H HN 0.058 nan 8.280 nan 0.000 0.516 95 A N 1.992 124.370 122.820 -0.738 0.000 1.877 95 A HA -0.006 4.322 4.320 0.012 0.000 0.216 95 A C 2.851 180.245 177.584 -0.316 0.000 1.186 95 A CA 2.238 53.951 52.037 -0.539 0.000 0.620 95 A CB -1.186 17.519 19.000 -0.491 0.000 0.822 95 A HN 0.617 nan 8.150 nan 0.000 0.443 96 A N -0.208 122.474 122.820 -0.231 0.000 1.902 96 A HA 0.137 4.464 4.320 0.012 0.000 0.217 96 A C 2.509 179.961 177.584 -0.219 0.000 1.181 96 A CA 2.233 54.157 52.037 -0.188 0.000 0.623 96 A CB -1.025 17.919 19.000 -0.094 0.000 0.818 96 A HN 1.056 nan 8.150 nan 0.000 0.443 97 A N -0.118 122.591 122.820 -0.186 0.000 1.858 97 A HA 0.164 4.492 4.320 0.012 0.000 0.216 97 A C 2.535 179.994 177.584 -0.207 0.000 1.190 97 A CA 2.165 54.087 52.037 -0.190 0.000 0.617 97 A CB -1.134 17.806 19.000 -0.099 0.000 0.827 97 A HN 1.114 nan 8.150 nan 0.000 0.443 98 A N -0.327 122.382 122.820 -0.185 0.000 1.972 98 A HA -0.063 4.264 4.320 0.012 0.000 0.219 98 A C 1.996 179.461 177.584 -0.199 0.000 1.169 98 A CA 1.628 53.563 52.037 -0.170 0.000 0.635 98 A CB -0.459 18.445 19.000 -0.161 0.000 0.810 98 A HN 0.426 nan 8.150 nan 0.000 0.446 99 I N -0.337 120.090 120.570 -0.238 0.000 2.353 99 I HA -0.132 4.045 4.170 0.012 0.000 0.248 99 I C 2.470 178.432 176.117 -0.257 0.000 1.119 99 I CA 0.978 62.128 61.300 -0.250 0.000 1.417 99 I CB -1.154 36.669 38.000 -0.295 0.000 1.078 99 I HN 0.136 nan 8.210 nan 0.000 0.421 100 V N 0.944 120.670 119.914 -0.314 0.000 2.295 100 V HA -0.273 3.854 4.120 0.012 0.000 0.246 100 V C 2.533 178.428 176.094 -0.332 0.000 1.049 100 V CA 1.993 64.052 62.300 -0.403 0.000 1.024 100 V CB -0.690 30.728 31.823 -0.675 0.000 0.648 100 V HN 0.417 nan 8.190 nan 0.000 0.447 101 E N 0.407 120.437 120.200 -0.284 0.000 2.267 101 E HA -0.179 4.178 4.350 0.012 0.000 0.197 101 E C 1.781 178.295 176.600 -0.143 0.000 0.998 101 E CA 1.225 57.507 56.400 -0.197 0.000 0.830 101 E CB -0.179 29.430 29.700 -0.151 0.000 0.751 101 E HN 0.598 nan 8.360 nan 0.000 0.491 102 A N -0.629 122.103 122.820 -0.147 0.000 2.345 102 A HA 0.414 4.741 4.320 0.012 0.000 0.225 102 A C 1.435 178.955 177.584 -0.107 0.000 1.243 102 A CA 0.555 52.524 52.037 -0.113 0.000 0.875 102 A CB 0.034 18.965 19.000 -0.114 0.000 0.929 102 A HN 0.422 nan 8.150 nan 0.000 0.502 103 G N -1.815 106.911 108.800 -0.123 0.000 2.192 103 G HA2 -0.146 3.821 3.960 0.012 0.000 0.193 103 G HA3 -0.146 3.821 3.960 0.012 0.000 0.193 103 G C 0.167 175.008 174.900 -0.098 0.000 0.999 103 G CA 0.107 45.151 45.100 -0.093 0.000 0.659 103 G HN 0.520 nan 8.290 nan 0.000 0.503 104 T N 2.963 117.434 114.554 -0.139 0.000 2.758 104 T HA 0.568 4.925 4.350 0.012 0.000 0.285 104 T C -2.612 171.976 174.700 -0.186 0.000 0.981 104 T CA -1.071 60.947 62.100 -0.137 0.000 0.965 104 T CB 2.368 71.147 68.868 -0.148 0.000 0.927 104 T HN 0.009 nan 8.240 nan 0.000 0.448 105 P HA 0.272 nan 4.420 nan 0.000 0.267 105 P C -1.044 176.005 177.300 -0.419 0.000 1.205 105 P CA -0.203 62.719 63.100 -0.297 0.000 0.765 105 P CB 0.512 32.111 31.700 -0.168 0.000 0.828 106 V N 4.781 124.284 119.914 -0.685 0.000 2.760 106 V HA 0.425 4.552 4.120 0.012 0.000 0.309 106 V C -0.642 174.914 176.094 -0.897 0.000 1.077 106 V CA -0.333 61.653 62.300 -0.524 0.000 0.910 106 V CB 1.708 33.354 31.823 -0.295 0.000 1.008 106 V HN 0.306 nan 8.190 nan 0.000 0.424 107 F N 3.328 123.155 119.950 -0.204 0.000 2.453 107 F HA 0.824 5.358 4.527 0.012 0.000 0.358 107 F C 0.326 175.793 175.800 -0.556 0.000 1.129 107 F CA -0.326 57.319 58.000 -0.591 0.000 1.200 107 F CB 1.553 40.207 39.000 -0.577 0.000 1.431 107 F HN 0.602 nan 8.300 nan 0.000 0.503 108 A N 3.093 125.777 122.820 -0.227 0.000 2.547 108 A HA 0.788 5.115 4.320 0.012 0.000 0.298 108 A C -1.616 176.103 177.584 0.224 0.000 1.062 108 A CA -0.656 51.407 52.037 0.043 0.000 0.748 108 A CB 0.878 19.928 19.000 0.083 0.000 1.288 108 A HN 0.600 nan 8.150 nan 0.000 0.396 109 F N -0.169 119.887 119.950 0.176 0.000 2.668 109 F HA 0.709 5.243 4.527 0.012 0.000 0.309 109 F C -0.525 175.395 175.800 0.199 0.000 1.117 109 F CA -1.045 57.048 58.000 0.156 0.000 0.951 109 F CB 1.502 40.591 39.000 0.148 0.000 1.323 109 F HN 0.531 nan 8.300 nan 0.000 0.451 110 K N 1.324 121.945 120.400 0.368 0.000 2.412 110 K HA 0.452 4.779 4.320 0.012 0.000 0.284 110 K C 0.776 177.609 176.600 0.388 0.000 1.046 110 K CA 1.093 57.566 56.287 0.310 0.000 0.999 110 K CB 0.088 32.750 32.500 0.269 0.000 0.941 110 K HN 1.336 nan 8.250 nan 0.000 0.474 111 G N 3.004 112.018 108.800 0.357 0.000 2.148 111 G HA2 -0.229 3.739 3.960 0.012 0.000 0.203 111 G HA3 -0.229 3.739 3.960 0.012 0.000 0.203 111 G C -0.215 174.783 174.900 0.162 0.000 0.993 111 G CA 0.183 45.547 45.100 0.439 0.000 0.661 111 G HN 0.754 nan 8.290 nan 0.000 0.518 112 E N 0.947 120.970 120.200 -0.295 0.000 2.404 112 E HA 0.499 4.856 4.350 0.012 0.000 0.261 112 E C 0.849 177.314 176.600 -0.225 0.000 1.074 112 E CA 0.103 56.167 56.400 -0.561 0.000 0.917 112 E CB 0.848 30.017 29.700 -0.885 0.000 0.965 112 E HN 0.720 nan 8.360 nan 0.000 0.433 113 S N 2.288 117.911 115.700 -0.129 0.000 2.624 113 S HA 0.087 4.564 4.470 0.012 0.000 0.263 113 S C 1.164 175.682 174.600 -0.136 0.000 1.287 113 S CA -0.747 57.399 58.200 -0.090 0.000 0.990 113 S CB 0.675 63.864 63.200 -0.018 0.000 0.950 113 S HN 0.650 nan 8.310 nan 0.000 0.561 114 L N 0.443 121.604 121.223 -0.103 0.000 2.083 114 L HA -0.096 4.251 4.340 0.012 0.000 0.209 114 L C 2.123 179.037 176.870 0.074 0.000 1.083 114 L CA 1.384 56.193 54.840 -0.053 0.000 0.752 114 L CB -0.627 41.416 42.059 -0.027 0.000 0.899 114 L HN 0.685 nan 8.230 nan 0.000 0.433 115 D N -0.000 120.424 120.400 0.041 0.000 2.117 115 D HA -0.186 4.461 4.640 0.012 0.000 0.197 115 D C 2.104 178.365 176.300 -0.067 0.000 0.987 115 D CA 1.158 55.190 54.000 0.053 0.000 0.829 115 D CB -0.002 40.810 40.800 0.019 0.000 0.961 115 D HN 0.380 nan 8.370 nan 0.000 0.460 116 E N -0.515 119.555 120.200 -0.217 0.000 2.077 116 E HA -0.188 4.169 4.350 0.012 0.000 0.193 116 E C 1.938 177.988 176.600 -0.917 0.000 0.989 116 E CA 0.505 56.519 56.400 -0.643 0.000 0.800 116 E CB -0.183 29.181 29.700 -0.559 0.000 0.746 116 E HN 0.328 nan 8.360 nan 0.000 0.452 117 Y N -0.039 119.920 120.300 -0.569 0.000 2.040 117 Y HA -0.308 4.249 4.550 0.012 0.000 0.275 117 Y C 1.685 177.367 175.900 -0.363 0.000 1.171 117 Y CA 2.004 59.825 58.100 -0.465 0.000 1.123 117 Y CB -0.495 37.645 38.460 -0.534 0.000 0.963 117 Y HN 0.106 nan 8.280 nan 0.000 0.493 118 W N 0.134 121.428 121.300 -0.011 0.000 2.467 118 W HA -0.058 4.609 4.660 0.012 0.000 0.275 118 W C 2.411 178.988 176.519 0.097 0.000 1.239 118 W CA 0.879 58.239 57.345 0.024 0.000 1.266 118 W CB -0.185 29.370 29.460 0.158 0.000 1.112 118 W HN 0.162 nan 8.180 nan 0.000 0.576 119 E N 0.351 120.662 120.200 0.185 0.000 2.072 119 E HA -0.190 4.167 4.350 0.012 0.000 0.191 119 E C 1.723 178.457 176.600 0.223 0.000 0.985 119 E CA 1.503 58.012 56.400 0.182 0.000 0.801 119 E CB -0.704 28.990 29.700 -0.011 0.000 0.750 119 E HN 0.131 nan 8.360 nan 0.000 0.452 120 F N 0.814 120.764 119.950 -0.001 0.000 2.186 120 F HA -0.028 4.506 4.527 0.011 0.000 0.299 120 F C 2.481 178.177 175.800 -0.173 0.000 1.090 120 F CA 1.180 59.120 58.000 -0.100 0.000 1.307 120 F CB -1.091 37.875 39.000 -0.056 0.000 1.019 120 F HN -0.016 nan 8.300 nan 0.000 0.489 121 S N -1.170 114.508 115.700 -0.037 0.000 2.447 121 S HA -0.170 4.307 4.470 0.012 0.000 0.233 121 S C 1.522 176.164 174.600 0.069 0.000 1.006 121 S CA 1.055 59.210 58.200 -0.076 0.000 0.957 121 S CB -0.608 62.539 63.200 -0.087 0.000 0.773 121 S HN 0.470 nan 8.310 nan 0.000 0.507 122 H N 1.286 120.442 119.070 0.143 0.000 2.403 122 H HA 0.198 4.761 4.556 0.012 0.000 0.298 122 H C 2.289 177.740 175.328 0.205 0.000 1.059 122 H CA 0.831 56.999 56.048 0.199 0.000 1.363 122 H CB 0.086 29.688 29.762 -0.268 0.000 1.410 122 H HN 0.092 nan 8.280 nan 0.000 0.528 123 R N 1.023 121.547 120.500 0.040 0.000 2.120 123 R HA -0.080 4.267 4.340 0.012 0.000 0.234 123 R C 2.189 178.267 176.300 -0.370 0.000 1.123 123 R CA 1.285 57.175 56.100 -0.349 0.000 0.975 123 R CB -0.847 28.734 30.300 -1.197 0.000 0.866 123 R HN 0.562 nan 8.270 nan 0.000 0.446 124 I N -2.915 117.483 120.570 -0.287 0.000 2.850 124 I HA -0.089 4.088 4.170 0.012 0.000 0.266 124 I C 0.722 176.652 176.117 -0.312 0.000 1.257 124 I CA 1.319 62.414 61.300 -0.341 0.000 1.465 124 I CB -0.265 37.472 38.000 -0.439 0.000 1.091 124 I HN -0.171 nan 8.210 nan 0.000 0.467 125 F N 1.490 121.512 119.950 0.121 0.000 2.661 125 F HA 0.369 4.903 4.527 0.012 0.000 0.306 125 F C 0.502 176.406 175.800 0.172 0.000 1.094 125 F CA -0.549 57.614 58.000 0.271 0.000 1.254 125 F CB 0.132 39.283 39.000 0.252 0.000 1.040 125 F HN 0.056 nan 8.300 nan 0.000 0.562 126 E N 0.284 120.569 120.200 0.141 0.000 2.167 126 E HA 0.138 4.496 4.350 0.012 0.000 0.247 126 E C -1.170 175.354 176.600 -0.126 0.000 0.961 126 E CA -0.452 55.965 56.400 0.029 0.000 0.797 126 E CB 0.424 30.148 29.700 0.040 0.000 1.182 126 E HN 0.103 nan 8.360 nan 0.000 0.437 127 W N 4.116 125.339 121.300 -0.127 0.000 2.438 127 W HA 0.316 4.983 4.660 0.011 0.000 0.324 127 W C -1.801 174.635 176.519 -0.139 0.000 1.119 127 W CA -1.942 55.336 57.345 -0.112 0.000 1.221 127 W CB 0.212 29.591 29.460 -0.135 0.000 1.253 127 W HN 0.319 nan 8.180 nan 0.000 0.555 128 P HA 0.150 nan 4.420 nan 0.000 0.279 128 P C -0.722 176.593 177.300 0.024 0.000 1.282 128 P CA -0.175 62.944 63.100 0.031 0.000 0.788 128 P CB 0.602 32.319 31.700 0.027 0.000 1.139 129 N N -1.461 117.239 118.700 -0.001 0.000 2.708 129 N HA -0.197 4.550 4.740 0.012 0.000 0.249 129 N C 0.826 176.317 175.510 -0.033 0.000 1.097 129 N CA 0.653 53.699 53.050 -0.006 0.000 0.710 129 N CB -1.868 36.628 38.487 0.015 0.000 1.032 129 N HN 0.916 nan 8.380 nan 0.000 0.551 130 G N -1.100 107.649 108.800 -0.086 0.000 2.155 130 G HA2 -0.365 3.602 3.960 0.012 0.000 0.257 130 G HA3 -0.365 3.602 3.960 0.012 0.000 0.257 130 G C -0.014 174.735 174.900 -0.252 0.000 0.983 130 G CA 0.809 45.818 45.100 -0.152 0.000 0.676 130 G HN 0.606 nan 8.290 nan 0.000 0.528 131 E N -1.347 118.721 120.200 -0.221 0.000 2.322 131 E HA 0.742 5.099 4.350 0.012 0.000 0.257 131 E C -0.431 175.851 176.600 -0.531 0.000 1.155 131 E CA -0.515 55.751 56.400 -0.223 0.000 0.936 131 E CB 0.602 30.260 29.700 -0.070 0.000 1.130 131 E HN 0.169 nan 8.360 nan 0.000 0.465 132 F N -0.021 119.675 119.950 -0.424 0.000 2.578 132 F HA 0.417 4.951 4.527 0.012 0.000 0.311 132 F C -0.125 175.153 175.800 -0.870 0.000 1.094 132 F CA -1.033 56.650 58.000 -0.528 0.000 0.923 132 F CB 1.522 40.096 39.000 -0.710 0.000 1.230 132 F HN 0.435 nan 8.300 nan 0.000 0.450 133 A N 1.751 124.152 122.820 -0.698 0.000 2.540 133 A HA 0.190 4.517 4.320 0.012 0.000 0.239 133 A C 0.502 177.983 177.584 -0.171 0.000 1.061 133 A CA 0.037 51.763 52.037 -0.519 0.000 0.758 133 A CB -0.160 18.963 19.000 0.205 0.000 0.991 133 A HN 0.840 nan 8.150 nan 0.000 0.502 134 N N 0.983 119.567 118.700 -0.193 0.000 2.177 134 N HA 0.212 4.959 4.740 0.012 0.000 0.218 134 N C -0.540 174.952 175.510 -0.030 0.000 1.182 134 N CA -0.011 53.017 53.050 -0.037 0.000 0.882 134 N CB 0.494 39.001 38.487 0.033 0.000 1.052 134 N HN 0.432 nan 8.380 nan 0.000 0.519 135 M N 0.699 120.261 119.600 -0.062 0.000 2.421 135 M HA 0.436 4.923 4.480 0.012 0.000 0.287 135 M C -1.421 174.851 176.300 -0.047 0.000 1.183 135 M CA -0.433 54.822 55.300 -0.074 0.000 0.916 135 M CB 2.484 35.044 32.600 -0.065 0.000 1.701 135 M HN -0.106 nan 8.290 nan 0.000 0.470 136 I N 2.717 123.237 120.570 -0.083 0.000 2.441 136 I HA 0.537 4.714 4.170 0.012 0.000 0.295 136 I C -0.810 175.259 176.117 -0.081 0.000 0.994 136 I CA -0.814 60.456 61.300 -0.050 0.000 1.144 136 I CB 2.330 40.344 38.000 0.023 0.000 1.314 136 I HN 0.545 nan 8.210 nan 0.000 0.445 137 L N 5.860 126.999 121.223 -0.140 0.000 2.316 137 L HA 0.545 4.892 4.340 0.012 0.000 0.280 137 L C -1.469 175.292 176.870 -0.182 0.000 1.006 137 L CA -0.214 54.551 54.840 -0.125 0.000 0.836 137 L CB 1.033 43.032 42.059 -0.100 0.000 1.221 137 L HN 0.525 nan 8.230 nan 0.000 0.418 138 D N 2.901 123.254 120.400 -0.080 0.000 2.457 138 D HA 0.408 5.055 4.640 0.012 0.000 0.240 138 D C -1.629 174.654 176.300 -0.028 0.000 1.041 138 D CA -0.068 53.894 54.000 -0.064 0.000 0.861 138 D CB 2.439 43.242 40.800 0.004 0.000 1.394 138 D HN 0.451 nan 8.370 nan 0.000 0.473 139 D N 1.017 121.392 120.400 -0.041 0.000 2.479 139 D HA 0.435 5.082 4.640 0.012 0.000 0.246 139 D C 0.691 176.929 176.300 -0.102 0.000 1.336 139 D CA -0.154 53.824 54.000 -0.036 0.000 0.967 139 D CB 0.702 41.510 40.800 0.012 0.000 1.275 139 D HN 0.595 nan 8.370 nan 0.000 0.577 140 G N 2.295 110.930 108.800 -0.276 0.000 2.232 140 G HA2 -0.129 3.838 3.960 0.012 0.000 0.226 140 G HA3 -0.129 3.838 3.960 0.012 0.000 0.226 140 G C 1.073 175.945 174.900 -0.045 0.000 0.996 140 G CA 0.485 45.280 45.100 -0.510 0.000 0.626 140 G HN 1.600 nan 8.290 nan 0.000 0.509 141 G N -0.281 108.543 108.800 0.038 0.000 2.148 141 G HA2 -0.267 3.700 3.960 0.012 0.000 0.254 141 G HA3 -0.267 3.700 3.960 0.012 0.000 0.254 141 G C 0.689 175.727 174.900 0.230 0.000 0.981 141 G CA 1.188 46.363 45.100 0.126 0.000 0.670 141 G HN 0.652 nan 8.290 nan 0.000 0.528 142 D N 0.201 120.768 120.400 0.278 0.000 2.183 142 D HA 0.176 4.823 4.640 0.012 0.000 0.203 142 D C 2.630 179.163 176.300 0.387 0.000 0.969 142 D CA 1.417 55.669 54.000 0.420 0.000 0.842 142 D CB -0.414 40.638 40.800 0.420 0.000 0.957 142 D HN 0.642 nan 8.370 nan 0.000 0.484 143 A N 0.218 123.193 122.820 0.258 0.000 1.898 143 A HA -0.134 4.193 4.320 0.012 0.000 0.216 143 A C 2.338 180.153 177.584 0.386 0.000 1.181 143 A CA 1.882 54.125 52.037 0.344 0.000 0.620 143 A CB -0.811 18.308 19.000 0.199 0.000 0.819 143 A HN 0.187 nan 8.150 nan 0.000 0.442 144 T N 0.160 114.883 114.554 0.283 0.000 2.777 144 T HA -0.115 4.242 4.350 0.012 0.000 0.266 144 T C 1.855 176.672 174.700 0.196 0.000 1.040 144 T CA 1.443 63.700 62.100 0.261 0.000 1.141 144 T CB -0.387 68.623 68.868 0.237 0.000 0.868 144 T HN 0.330 nan 8.240 nan 0.000 0.444 145 L N 1.257 122.599 121.223 0.198 0.000 2.042 145 L HA -0.009 4.338 4.340 0.012 0.000 0.210 145 L C 2.171 179.090 176.870 0.082 0.000 1.076 145 L CA 1.465 56.389 54.840 0.139 0.000 0.749 145 L CB -0.865 41.309 42.059 0.192 0.000 0.893 145 L HN 0.158 nan 8.230 nan 0.000 0.432 146 L N -0.665 120.655 121.223 0.161 0.000 1.990 146 L HA -0.233 4.114 4.340 0.012 0.000 0.213 146 L C 2.297 179.176 176.870 0.016 0.000 1.072 146 L CA 2.056 56.938 54.840 0.071 0.000 0.755 146 L CB -0.673 41.508 42.059 0.204 0.000 0.889 146 L HN 0.324 nan 8.230 nan 0.000 0.432 147 L N -1.329 119.930 121.223 0.061 0.000 2.156 147 L HA -0.161 4.186 4.340 0.012 0.000 0.208 147 L C 2.443 179.327 176.870 0.022 0.000 1.095 147 L CA 0.517 55.398 54.840 0.068 0.000 0.770 147 L CB -0.460 41.554 42.059 -0.075 0.000 0.914 147 L HN 0.290 nan 8.230 nan 0.000 0.439 148 I N -0.350 120.216 120.570 -0.007 0.000 2.233 148 I HA -0.233 3.945 4.170 0.012 0.000 0.243 148 I C 2.484 178.536 176.117 -0.109 0.000 1.093 148 I CA 1.241 62.511 61.300 -0.051 0.000 1.380 148 I CB -0.713 37.258 38.000 -0.048 0.000 1.067 148 I HN 0.241 nan 8.210 nan 0.000 0.413 149 L N 1.523 122.661 121.223 -0.140 0.000 2.056 149 L HA -0.029 4.318 4.340 0.012 0.000 0.207 149 L C 2.397 179.070 176.870 -0.329 0.000 1.078 149 L CA 2.147 56.862 54.840 -0.209 0.000 0.749 149 L CB -1.188 40.751 42.059 -0.199 0.000 0.901 149 L HN 0.193 nan 8.230 nan 0.000 0.433 150 G N -1.520 106.985 108.800 -0.492 0.000 2.440 150 G HA2 -0.260 3.707 3.960 0.012 0.000 0.218 150 G HA3 -0.260 3.707 3.960 0.012 0.000 0.218 150 G C 1.569 176.211 174.900 -0.431 0.000 1.154 150 G CA 0.914 45.425 45.100 -0.981 0.000 0.767 150 G HN 0.482 nan 8.290 nan 0.000 0.552 151 S N 0.259 115.879 115.700 -0.133 0.000 2.399 151 S HA -0.058 4.420 4.470 0.012 0.000 0.231 151 S C 2.201 176.768 174.600 -0.056 0.000 1.022 151 S CA 1.292 59.495 58.200 0.004 0.000 0.983 151 S CB -0.133 63.080 63.200 0.023 0.000 0.803 151 S HN 0.420 nan 8.310 nan 0.000 0.480 152 K N 1.231 121.564 120.400 -0.113 0.000 2.057 152 K HA 0.069 4.396 4.320 0.012 0.000 0.206 152 K C 2.413 178.938 176.600 -0.126 0.000 1.050 152 K CA 1.012 57.231 56.287 -0.113 0.000 0.935 152 K CB -0.296 32.125 32.500 -0.131 0.000 0.715 152 K HN 0.324 nan 8.250 nan 0.000 0.439 153 A N 1.674 124.386 122.820 -0.180 0.000 1.978 153 A HA -0.215 4.112 4.320 0.012 0.000 0.220 153 A C 1.783 179.311 177.584 -0.094 0.000 1.170 153 A CA 1.493 53.421 52.037 -0.182 0.000 0.636 153 A CB -0.386 18.451 19.000 -0.272 0.000 0.810 153 A HN 0.324 nan 8.150 nan 0.000 0.448 154 E N -0.640 119.537 120.200 -0.039 0.000 2.160 154 E HA -0.192 4.165 4.350 0.012 0.000 0.195 154 E C 1.787 178.388 176.600 0.000 0.000 0.991 154 E CA 1.430 57.845 56.400 0.026 0.000 0.810 154 E CB -0.078 29.672 29.700 0.082 0.000 0.742 154 E HN 0.597 nan 8.360 nan 0.000 0.466 155 K N -0.460 119.925 120.400 -0.024 0.000 2.370 155 K HA 0.012 4.339 4.320 0.012 0.000 0.194 155 K C -0.177 176.398 176.600 -0.043 0.000 1.070 155 K CA 0.175 56.446 56.287 -0.027 0.000 0.998 155 K CB 0.823 33.307 32.500 -0.028 0.000 0.911 155 K HN -0.110 nan 8.250 nan 0.000 0.533 156 D N 0.215 120.577 120.400 -0.063 0.000 2.328 156 D HA 0.126 4.773 4.640 0.012 0.000 0.243 156 D C 0.385 176.622 176.300 -0.105 0.000 1.324 156 D CA -0.174 53.781 54.000 -0.075 0.000 0.966 156 D CB 0.619 41.373 40.800 -0.076 0.000 1.324 156 D HN -0.231 nan 8.370 nan 0.000 0.549 157 R N 0.921 121.363 120.500 -0.095 0.000 2.249 157 R HA -0.085 4.262 4.340 0.012 0.000 0.230 157 R C 1.810 178.023 176.300 -0.145 0.000 1.121 157 R CA 1.054 57.082 56.100 -0.120 0.000 0.997 157 R CB -0.649 29.600 30.300 -0.085 0.000 0.867 157 R HN 0.523 nan 8.270 nan 0.000 0.465 158 S N 0.623 116.252 115.700 -0.118 0.000 2.419 158 S HA -0.121 4.356 4.470 0.012 0.000 0.233 158 S C 2.129 176.631 174.600 -0.165 0.000 1.016 158 S CA 1.257 59.388 58.200 -0.115 0.000 0.974 158 S CB -0.766 62.386 63.200 -0.081 0.000 0.786 158 S HN 0.236 nan 8.310 nan 0.000 0.492 159 V N 1.034 120.825 119.914 -0.205 0.000 2.759 159 V HA 0.132 4.259 4.120 0.012 0.000 0.256 159 V C 1.769 177.556 176.094 -0.512 0.000 1.080 159 V CA 1.344 63.482 62.300 -0.270 0.000 1.101 159 V CB -1.246 30.430 31.823 -0.244 0.000 0.698 159 V HN 0.799 nan 8.190 nan 0.000 0.477 160 I N -2.432 117.770 120.570 -0.613 0.000 3.816 160 I HA 0.733 4.910 4.170 0.012 0.000 0.334 160 I C 1.656 177.473 176.117 -0.499 0.000 1.551 160 I CA 0.311 60.925 61.300 -1.144 0.000 1.153 160 I CB 0.140 37.530 38.000 -1.017 0.000 1.197 160 I HN 0.044 nan 8.210 nan 0.000 0.439 161 A N 1.496 124.182 122.820 -0.224 0.000 2.081 161 A HA 0.281 4.608 4.320 0.012 0.000 0.214 161 A C 1.480 179.111 177.584 0.078 0.000 1.158 161 A CA 0.228 52.239 52.037 -0.043 0.000 0.724 161 A CB 0.059 19.027 19.000 -0.053 0.000 0.826 161 A HN 0.510 nan 8.150 nan 0.000 0.463 162 R N 0.764 121.361 120.500 0.161 0.000 2.748 162 R HA 0.236 4.583 4.340 0.012 0.000 0.283 162 R C -2.903 173.549 176.300 0.254 0.000 1.507 162 R CA -1.546 54.654 56.100 0.167 0.000 1.666 162 R CB 0.861 31.206 30.300 0.074 0.000 1.237 162 R HN 0.285 nan 8.270 nan 0.000 0.633 163 P HA 0.015 nan 4.420 nan 0.000 0.271 163 P C 0.553 177.788 177.300 -0.109 0.000 1.216 163 P CA 0.190 63.185 63.100 -0.176 0.000 0.776 163 P CB 1.324 32.776 31.700 -0.412 0.000 0.881 164 T N -1.336 113.136 114.554 -0.137 0.000 3.054 164 T HA 0.161 4.519 4.350 0.012 0.000 0.255 164 T C 0.411 175.073 174.700 -0.063 0.000 1.035 164 T CA -0.181 61.876 62.100 -0.072 0.000 0.941 164 T CB -0.484 68.349 68.868 -0.058 0.000 1.026 164 T HN 0.618 nan 8.240 nan 0.000 0.533 165 N N -0.436 118.195 118.700 -0.116 0.000 3.179 165 N HA 0.267 5.014 4.740 0.012 0.000 0.250 165 N C 0.079 175.522 175.510 -0.112 0.000 1.507 165 N CA -0.900 52.106 53.050 -0.074 0.000 0.883 165 N CB 0.656 39.118 38.487 -0.041 0.000 1.435 165 N HN -0.073 nan 8.380 nan 0.000 0.532 166 E N -0.455 119.702 120.200 -0.072 0.000 2.150 166 E HA -0.189 4.169 4.350 0.012 0.000 0.193 166 E C 0.919 177.482 176.600 -0.062 0.000 0.985 166 E CA 1.051 57.410 56.400 -0.069 0.000 0.814 166 E CB 0.065 29.736 29.700 -0.048 0.000 0.752 166 E HN 0.759 nan 8.360 nan 0.000 0.466 167 E N 1.484 121.656 120.200 -0.046 0.000 2.072 167 E HA -0.234 4.123 4.350 0.012 0.000 0.191 167 E C 1.675 178.273 176.600 -0.003 0.000 0.985 167 E CA 1.044 57.483 56.400 0.064 0.000 0.801 167 E CB 0.088 29.817 29.700 0.047 0.000 0.750 167 E HN 0.268 nan 8.360 nan 0.000 0.452 168 E N 0.150 120.196 120.200 -0.257 0.000 2.106 168 E HA -0.133 4.224 4.350 0.012 0.000 0.192 168 E C 2.262 178.375 176.600 -0.811 0.000 0.984 168 E CA 1.080 57.066 56.400 -0.689 0.000 0.806 168 E CB 0.139 29.335 29.700 -0.840 0.000 0.750 168 E HN 0.151 nan 8.360 nan 0.000 0.458 169 V N 1.536 121.186 119.914 -0.440 0.000 2.287 169 V HA -0.319 3.808 4.120 0.012 0.000 0.248 169 V C 2.345 178.340 176.094 -0.167 0.000 1.053 169 V CA 2.066 64.204 62.300 -0.270 0.000 1.027 169 V CB -0.695 31.047 31.823 -0.134 0.000 0.646 169 V HN 0.330 nan 8.190 nan 0.000 0.447 170 A N -0.444 122.320 122.820 -0.093 0.000 1.898 170 A HA -0.158 4.170 4.320 0.012 0.000 0.216 170 A C 2.138 179.687 177.584 -0.059 0.000 1.181 170 A CA 1.946 54.005 52.037 0.037 0.000 0.620 170 A CB -0.546 18.588 19.000 0.224 0.000 0.819 170 A HN 0.463 nan 8.150 nan 0.000 0.442 171 L N -1.136 119.850 121.223 -0.395 0.000 2.017 171 L HA -0.095 4.252 4.340 0.012 0.000 0.208 171 L C 2.115 178.876 176.870 -0.183 0.000 1.073 171 L CA 2.054 56.389 54.840 -0.842 0.000 0.745 171 L CB -0.826 40.505 42.059 -1.213 0.000 0.894 171 L HN 0.319 nan 8.230 nan 0.000 0.432 172 F N 0.420 120.193 119.950 -0.295 0.000 2.171 172 F HA -0.145 4.390 4.527 0.012 0.000 0.300 172 F C 2.591 178.316 175.800 -0.125 0.000 1.090 172 F CA 1.300 59.183 58.000 -0.196 0.000 1.293 172 F CB -1.280 37.630 39.000 -0.150 0.000 1.013 172 F HN 0.206 nan 8.300 nan 0.000 0.486 173 K N 0.574 121.027 120.400 0.089 0.000 2.063 173 K HA -0.179 4.148 4.320 0.012 0.000 0.208 173 K C 2.322 178.941 176.600 0.031 0.000 1.048 173 K CA 1.739 58.050 56.287 0.041 0.000 0.928 173 K CB -0.101 32.413 32.500 0.023 0.000 0.713 173 K HN 0.312 nan 8.250 nan 0.000 0.442 174 S N 0.232 115.965 115.700 0.055 0.000 2.406 174 S HA -0.078 4.399 4.470 0.012 0.000 0.228 174 S C 1.975 176.659 174.600 0.141 0.000 1.020 174 S CA 0.788 59.051 58.200 0.104 0.000 0.965 174 S CB -0.428 62.929 63.200 0.261 0.000 0.798 174 S HN 0.283 nan 8.310 nan 0.000 0.488 175 I N 1.645 122.276 120.570 0.101 0.000 2.202 175 I HA -0.115 4.062 4.170 0.012 0.000 0.242 175 I C 3.036 179.197 176.117 0.075 0.000 1.091 175 I CA 1.356 62.706 61.300 0.084 0.000 1.368 175 I CB -0.428 37.468 38.000 -0.172 0.000 1.058 175 I HN 0.250 nan 8.210 nan 0.000 0.410 176 E N 0.872 121.079 120.200 0.012 0.000 2.049 176 E HA -0.282 4.075 4.350 0.012 0.000 0.198 176 E C 2.210 178.802 176.600 -0.013 0.000 1.007 176 E CA 1.400 57.799 56.400 -0.003 0.000 0.809 176 E CB -0.373 29.319 29.700 -0.013 0.000 0.749 176 E HN 0.382 nan 8.360 nan 0.000 0.450 177 R N -0.326 120.144 120.500 -0.050 0.000 2.091 177 R HA -0.177 4.170 4.340 0.012 0.000 0.238 177 R C 2.167 178.327 176.300 -0.232 0.000 1.136 177 R CA 1.793 57.803 56.100 -0.149 0.000 0.959 177 R CB -0.201 29.975 30.300 -0.206 0.000 0.856 177 R HN 0.259 nan 8.270 nan 0.000 0.437 178 H N -0.287 118.633 119.070 -0.249 0.000 2.436 178 H HA 0.038 4.601 4.556 0.012 0.000 0.294 178 H C 1.898 177.141 175.328 -0.141 0.000 1.048 178 H CA 1.367 57.171 56.048 -0.406 0.000 1.353 178 H CB 0.087 29.255 29.762 -0.990 0.000 1.414 178 H HN 0.127 nan 8.280 nan 0.000 0.536 179 L N 0.418 121.720 121.223 0.132 0.000 2.127 179 L HA -0.169 4.178 4.340 0.012 0.000 0.211 179 L C 2.149 179.070 176.870 0.085 0.000 1.089 179 L CA 1.023 55.959 54.840 0.159 0.000 0.757 179 L CB -0.168 41.978 42.059 0.145 0.000 0.899 179 L HN 0.348 nan 8.230 nan 0.000 0.434 180 E N 0.245 120.461 120.200 0.027 0.000 2.106 180 E HA -0.151 4.206 4.350 0.012 0.000 0.192 180 E C 2.259 178.870 176.600 0.019 0.000 0.984 180 E CA 1.124 57.530 56.400 0.010 0.000 0.806 180 E CB -0.055 29.632 29.700 -0.022 0.000 0.750 180 E HN 0.542 nan 8.360 nan 0.000 0.458 181 I N 0.484 121.062 120.570 0.013 0.000 2.202 181 I HA -0.156 4.021 4.170 0.012 0.000 0.242 181 I C 0.804 176.988 176.117 0.110 0.000 1.091 181 I CA 0.926 62.253 61.300 0.046 0.000 1.368 181 I CB 0.163 38.185 38.000 0.037 0.000 1.058 181 I HN -0.082 nan 8.210 nan 0.000 0.410 182 D N -0.110 120.393 120.400 0.170 0.000 2.470 182 D HA 0.181 4.828 4.640 0.012 0.000 0.233 182 D C 0.598 177.024 176.300 0.211 0.000 1.372 182 D CA -0.233 53.886 54.000 0.199 0.000 0.994 182 D CB 1.570 42.537 40.800 0.278 0.000 1.377 182 D HN 0.109 nan 8.370 nan 0.000 0.586 183 G N 1.584 110.472 108.800 0.147 0.000 2.586 183 G HA2 -0.108 3.859 3.960 0.012 0.000 0.215 183 G HA3 -0.108 3.859 3.960 0.012 0.000 0.215 183 G C 0.901 175.902 174.900 0.168 0.000 1.128 183 G CA 0.283 45.468 45.100 0.141 0.000 0.774 183 G HN 0.395 nan 8.290 nan 0.000 0.543 184 S N -1.298 114.505 115.700 0.173 0.000 2.663 184 S HA 0.117 4.595 4.470 0.012 0.000 0.243 184 S C 1.033 175.750 174.600 0.195 0.000 1.009 184 S CA -0.896 57.401 58.200 0.161 0.000 0.988 184 S CB -0.111 63.146 63.200 0.095 0.000 0.896 184 S HN 0.582 nan 8.310 nan 0.000 0.502 185 W N 1.229 122.545 121.300 0.027 0.000 2.308 185 W HA -0.285 4.382 4.660 0.012 0.000 0.301 185 W C 1.112 177.485 176.519 -0.244 0.000 1.220 185 W CA 1.853 59.114 57.345 -0.140 0.000 1.240 185 W CB -0.124 29.137 29.460 -0.331 0.000 1.142 185 W HN 0.467 nan 8.180 nan 0.000 0.521 186 Y N -0.890 119.651 120.300 0.402 0.000 2.301 186 Y HA -0.100 4.457 4.550 0.012 0.000 0.295 186 Y C 2.917 178.863 175.900 0.077 0.000 1.126 186 Y CA 1.392 59.657 58.100 0.276 0.000 1.154 186 Y CB -1.171 37.421 38.460 0.220 0.000 1.075 186 Y HN -0.121 nan 8.280 nan 0.000 0.534 187 S N 0.325 116.153 115.700 0.214 0.000 2.383 187 S HA -0.184 4.293 4.470 0.012 0.000 0.229 187 S C 1.804 176.406 174.600 0.003 0.000 1.030 187 S CA 1.119 59.369 58.200 0.083 0.000 1.002 187 S CB -0.269 62.967 63.200 0.060 0.000 0.829 187 S HN 0.223 nan 8.310 nan 0.000 0.467 188 K N 1.458 121.858 120.400 -0.001 0.000 2.097 188 K HA 0.095 4.422 4.320 0.012 0.000 0.205 188 K C 2.371 178.912 176.600 -0.099 0.000 1.050 188 K CA 1.029 57.276 56.287 -0.067 0.000 0.938 188 K CB -0.341 32.169 32.500 0.017 0.000 0.718 188 K HN 0.465 nan 8.250 nan 0.000 0.442 189 R N 0.422 120.921 120.500 -0.001 0.000 2.093 189 R HA -0.009 4.338 4.340 0.012 0.000 0.224 189 R C 2.335 178.634 176.300 -0.001 0.000 1.101 189 R CA 0.453 56.589 56.100 0.060 0.000 0.979 189 R CB -0.361 29.895 30.300 -0.072 0.000 0.877 189 R HN 0.013 nan 8.270 nan 0.000 0.441 190 L N 0.922 122.138 121.223 -0.012 0.000 2.042 190 L HA -0.113 4.234 4.340 0.012 0.000 0.210 190 L C 2.195 179.086 176.870 0.035 0.000 1.076 190 L CA 1.901 56.766 54.840 0.042 0.000 0.749 190 L CB -0.543 41.550 42.059 0.056 0.000 0.893 190 L HN 0.141 nan 8.230 nan 0.000 0.432 191 A N -1.673 121.096 122.820 -0.086 0.000 1.978 191 A HA -0.249 4.078 4.320 0.012 0.000 0.220 191 A C 2.076 179.514 177.584 -0.243 0.000 1.170 191 A CA 1.760 53.686 52.037 -0.184 0.000 0.636 191 A CB -0.925 17.883 19.000 -0.319 0.000 0.810 191 A HN 0.686 nan 8.150 nan 0.000 0.448 192 H N -0.919 118.050 119.070 -0.167 0.000 2.551 192 H HA 0.124 4.687 4.556 0.012 0.000 0.266 192 H C -0.024 175.257 175.328 -0.078 0.000 0.977 192 H CA 0.139 56.086 56.048 -0.168 0.000 1.163 192 H CB 0.027 29.631 29.762 -0.264 0.000 1.381 192 H HN 0.253 nan 8.280 nan 0.000 0.581 193 I N 1.972 122.571 120.570 0.049 0.000 2.436 193 I HA -0.039 4.138 4.170 0.012 0.000 0.289 193 I C 1.248 177.296 176.117 -0.115 0.000 1.083 193 I CA 0.302 61.552 61.300 -0.083 0.000 1.372 193 I CB 0.994 38.848 38.000 -0.243 0.000 1.408 193 I HN 0.021 nan 8.210 nan 0.000 0.516 194 K N 4.017 124.354 120.400 -0.106 0.000 2.400 194 K HA 0.276 4.603 4.320 0.012 0.000 0.194 194 K C 0.830 177.366 176.600 -0.106 0.000 1.033 194 K CA 0.154 56.413 56.287 -0.046 0.000 1.021 194 K CB 0.450 32.959 32.500 0.015 0.000 0.808 194 K HN 0.866 nan 8.250 nan 0.000 0.505 195 G N 0.024 108.629 108.800 -0.324 0.000 2.411 195 G HA2 0.325 4.293 3.960 0.012 0.000 0.295 195 G HA3 0.325 4.293 3.960 0.012 0.000 0.295 195 G C -2.179 172.482 174.900 -0.399 0.000 1.542 195 G CA -0.649 44.276 45.100 -0.292 0.000 0.814 195 G HN -0.096 nan 8.290 nan 0.000 0.557 196 V N 0.466 120.248 119.914 -0.219 0.000 2.735 196 V HA 0.897 5.024 4.120 0.012 0.000 0.310 196 V C -0.096 176.018 176.094 0.033 0.000 1.061 196 V CA 0.089 62.331 62.300 -0.098 0.000 0.913 196 V CB 2.272 34.097 31.823 0.003 0.000 1.005 196 V HN 1.538 nan 8.190 nan 0.000 0.428 197 T N 2.277 116.856 114.554 0.042 0.000 2.791 197 T HA 0.711 5.068 4.350 0.012 0.000 0.288 197 T C -0.762 173.977 174.700 0.065 0.000 0.999 197 T CA -0.551 61.605 62.100 0.093 0.000 0.952 197 T CB 1.397 70.315 68.868 0.083 0.000 0.938 197 T HN 0.754 nan 8.240 nan 0.000 0.444 198 E N 2.240 122.488 120.200 0.079 0.000 2.176 198 E HA 0.322 4.679 4.350 0.012 0.000 0.267 198 E C 0.496 177.134 176.600 0.064 0.000 0.893 198 E CA -0.805 55.627 56.400 0.053 0.000 0.761 198 E CB 1.593 31.314 29.700 0.034 0.000 1.133 198 E HN 0.876 nan 8.360 nan 0.000 0.409 199 E N 2.244 122.481 120.200 0.063 0.000 2.511 199 E HA 0.149 4.506 4.350 0.012 0.000 0.209 199 E C -0.007 176.637 176.600 0.074 0.000 0.986 199 E CA -0.248 56.206 56.400 0.089 0.000 0.974 199 E CB 0.744 30.531 29.700 0.146 0.000 1.030 199 E HN 0.300 nan 8.360 nan 0.000 0.490 200 T N -0.450 114.120 114.554 0.026 0.000 2.924 200 T HA 0.225 4.582 4.350 0.012 0.000 0.291 200 T C 0.853 175.556 174.700 0.005 0.000 1.045 200 T CA -0.151 61.954 62.100 0.008 0.000 1.015 200 T CB 1.795 70.634 68.868 -0.049 0.000 1.103 200 T HN 0.061 nan 8.240 nan 0.000 0.496 201 T N 1.937 116.512 114.554 0.036 0.000 2.684 201 T HA -0.122 4.235 4.350 0.012 0.000 0.267 201 T C 2.022 176.777 174.700 0.092 0.000 1.036 201 T CA 2.093 64.240 62.100 0.078 0.000 1.148 201 T CB -0.653 68.262 68.868 0.078 0.000 0.863 201 T HN 0.708 nan 8.240 nan 0.000 0.436 202 T N 1.281 115.855 114.554 0.033 0.000 2.720 202 T HA -0.048 4.309 4.350 0.012 0.000 0.268 202 T C 2.300 177.048 174.700 0.081 0.000 1.037 202 T CA 1.371 63.514 62.100 0.072 0.000 1.144 202 T CB -0.865 67.985 68.868 -0.030 0.000 0.864 202 T HN 0.568 nan 8.240 nan 0.000 0.444 203 G N 0.499 109.269 108.800 -0.049 0.000 2.421 203 G HA2 -0.105 3.862 3.960 0.012 0.000 0.217 203 G HA3 -0.105 3.862 3.960 0.012 0.000 0.217 203 G C 1.686 176.603 174.900 0.029 0.000 1.143 203 G CA 0.455 45.550 45.100 -0.008 0.000 0.784 203 G HN 0.424 nan 8.290 nan 0.000 0.541 204 V N 0.249 120.191 119.914 0.047 0.000 2.427 204 V HA -0.175 3.952 4.120 0.012 0.000 0.248 204 V C 2.409 178.577 176.094 0.123 0.000 1.051 204 V CA 1.921 64.238 62.300 0.028 0.000 1.048 204 V CB -0.532 31.346 31.823 0.092 0.000 0.666 204 V HN 0.594 nan 8.190 nan 0.000 0.456 205 H N 0.457 119.613 119.070 0.143 0.000 2.352 205 H HA -0.166 4.398 4.556 0.012 0.000 0.299 205 H C 2.591 178.005 175.328 0.144 0.000 1.097 205 H CA 1.882 58.046 56.048 0.192 0.000 1.311 205 H CB 0.206 30.061 29.762 0.155 0.000 1.377 205 H HN 0.317 nan 8.280 nan 0.000 0.504 206 R N -0.010 120.489 120.500 -0.002 0.000 2.096 206 R HA -0.092 4.255 4.340 0.012 0.000 0.235 206 R C 2.790 179.040 176.300 -0.084 0.000 1.127 206 R CA 1.219 57.282 56.100 -0.062 0.000 0.968 206 R CB -0.037 30.299 30.300 0.059 0.000 0.861 206 R HN 0.325 nan 8.270 nan 0.000 0.440 207 L N -0.963 120.212 121.223 -0.081 0.000 2.056 207 L HA -0.178 4.169 4.340 0.012 0.000 0.207 207 L C 2.092 178.871 176.870 -0.152 0.000 1.078 207 L CA 1.191 55.952 54.840 -0.131 0.000 0.749 207 L CB -0.462 41.476 42.059 -0.201 0.000 0.901 207 L HN 0.163 nan 8.230 nan 0.000 0.433 208 Y N 0.095 120.366 120.300 -0.048 0.000 2.128 208 Y HA -0.327 4.230 4.550 0.011 0.000 0.284 208 Y C 2.826 178.669 175.900 -0.095 0.000 1.154 208 Y CA 1.622 59.692 58.100 -0.049 0.000 1.149 208 Y CB -0.655 37.806 38.460 0.002 0.000 0.976 208 Y HN 0.181 nan 8.280 nan 0.000 0.505 209 Q N 0.006 119.780 119.800 -0.044 0.000 2.135 209 Q HA -0.211 4.136 4.340 0.012 0.000 0.204 209 Q C 2.155 178.118 176.000 -0.062 0.000 0.981 209 Q CA 1.872 57.610 55.803 -0.108 0.000 0.856 209 Q CB -0.401 28.175 28.738 -0.270 0.000 0.902 209 Q HN 0.527 nan 8.270 nan 0.000 0.425 210 M N -0.563 118.997 119.600 -0.068 0.000 2.156 210 M HA -0.125 4.362 4.480 0.012 0.000 0.264 210 M C 2.111 178.375 176.300 -0.061 0.000 1.067 210 M CA 1.575 56.832 55.300 -0.070 0.000 1.131 210 M CB -0.163 32.384 32.600 -0.088 0.000 1.368 210 M HN 0.311 nan 8.290 nan 0.000 0.416 211 E N 0.981 121.156 120.200 -0.041 0.000 2.051 211 E HA -0.246 4.111 4.350 0.012 0.000 0.192 211 E C 2.181 178.774 176.600 -0.011 0.000 0.991 211 E CA 2.000 58.384 56.400 -0.026 0.000 0.799 211 E CB 0.045 29.750 29.700 0.008 0.000 0.748 211 E HN 0.440 nan 8.360 nan 0.000 0.449 212 K N 1.092 121.498 120.400 0.010 0.000 2.074 212 K HA -0.177 4.150 4.320 0.012 0.000 0.209 212 K C 1.363 177.954 176.600 -0.013 0.000 1.048 212 K CA 2.042 58.332 56.287 0.005 0.000 0.926 212 K CB -0.702 31.806 32.500 0.014 0.000 0.713 212 K HN 0.216 nan 8.250 nan 0.000 0.444 213 D N -0.802 119.583 120.400 -0.026 0.000 2.460 213 D HA 0.239 4.886 4.640 0.012 0.000 0.229 213 D C 1.018 177.291 176.300 -0.044 0.000 1.170 213 D CA 0.482 54.462 54.000 -0.034 0.000 0.827 213 D CB -0.173 40.603 40.800 -0.040 0.000 0.973 213 D HN 0.564 nan 8.370 nan 0.000 0.496 214 G N 1.012 109.786 108.800 -0.044 0.000 2.244 214 G HA2 -0.432 3.535 3.960 0.012 0.000 0.274 214 G HA3 -0.432 3.535 3.960 0.012 0.000 0.274 214 G C 1.277 176.132 174.900 -0.075 0.000 1.002 214 G CA 0.992 46.059 45.100 -0.054 0.000 0.740 214 G HN 0.632 nan 8.290 nan 0.000 0.516 215 R N -1.331 119.117 120.500 -0.087 0.000 2.359 215 R HA 0.714 5.061 4.340 0.012 0.000 0.231 215 R C 0.936 177.134 176.300 -0.170 0.000 0.913 215 R CA 0.969 57.002 56.100 -0.113 0.000 1.075 215 R CB 0.155 30.396 30.300 -0.097 0.000 1.087 215 R HN 0.972 nan 8.270 nan 0.000 0.515 216 L N 1.293 122.408 121.223 -0.180 0.000 2.255 216 L HA 0.509 4.856 4.340 0.012 0.000 0.289 216 L C -2.074 174.593 176.870 -0.340 0.000 1.046 216 L CA -2.244 52.429 54.840 -0.278 0.000 0.816 216 L CB 2.161 44.107 42.059 -0.188 0.000 1.197 216 L HN -0.031 nan 8.230 nan 0.000 0.427 217 P HA 0.191 nan 4.420 nan 0.000 0.268 217 P C -1.069 176.028 177.300 -0.338 0.000 1.329 217 P CA 0.222 63.057 63.100 -0.442 0.000 0.899 217 P CB 0.040 31.480 31.700 -0.433 0.000 1.378 218 F N -2.347 117.595 119.950 -0.013 0.000 2.686 218 F HA 0.708 5.242 4.527 0.011 0.000 0.311 218 F C -3.161 172.638 175.800 -0.001 0.000 1.128 218 F CA -3.954 54.042 58.000 -0.007 0.000 0.946 218 F CB -0.416 38.579 39.000 -0.009 0.000 1.336 218 F HN -0.421 nan 8.300 nan 0.000 0.457 219 P HA 0.403 nan 4.420 nan 0.000 0.269 219 P C -1.097 176.288 177.300 0.141 0.000 1.209 219 P CA 0.137 63.344 63.100 0.179 0.000 0.776 219 P CB 1.127 32.849 31.700 0.036 0.000 0.876 220 A N 2.742 125.604 122.820 0.070 0.000 2.414 220 A HA 0.689 5.016 4.320 0.012 0.000 0.306 220 A C -1.309 176.222 177.584 -0.089 0.000 1.054 220 A CA -0.516 51.540 52.037 0.032 0.000 0.724 220 A CB 0.799 19.840 19.000 0.069 0.000 1.267 220 A HN 0.321 nan 8.150 nan 0.000 0.418 221 F N 1.895 121.865 119.950 0.033 0.000 2.415 221 F HA 0.351 4.885 4.527 0.012 0.000 0.348 221 F C 0.694 176.502 175.800 0.013 0.000 1.119 221 F CA -0.563 57.458 58.000 0.035 0.000 1.069 221 F CB 1.634 40.628 39.000 -0.009 0.000 1.124 221 F HN 0.624 nan 8.300 nan 0.000 0.472 222 N N 3.496 122.348 118.700 0.252 0.000 2.439 222 N HA 0.090 4.837 4.740 0.012 0.000 0.243 222 N C 0.310 175.930 175.510 0.184 0.000 1.088 222 N CA 0.177 53.315 53.050 0.147 0.000 0.940 222 N CB 0.984 39.534 38.487 0.106 0.000 1.180 222 N HN 0.440 nan 8.380 nan 0.000 0.505 223 V N 3.665 123.658 119.914 0.132 0.000 3.052 223 V HA -0.072 4.056 4.120 0.012 0.000 0.254 223 V C 2.048 178.193 176.094 0.084 0.000 1.100 223 V CA 0.746 63.096 62.300 0.084 0.000 1.112 223 V CB -0.770 31.091 31.823 0.063 0.000 0.738 223 V HN 0.673 nan 8.190 nan 0.000 0.469 224 N N 0.917 119.675 118.700 0.097 0.000 2.137 224 N HA -0.196 4.552 4.740 0.012 0.000 0.190 224 N C 1.260 176.830 175.510 0.100 0.000 1.017 224 N CA 1.721 54.828 53.050 0.095 0.000 0.859 224 N CB -0.043 38.503 38.487 0.099 0.000 1.002 224 N HN 0.382 nan 8.380 nan 0.000 0.428 225 D N -0.464 120.011 120.400 0.124 0.000 2.342 225 D HA 0.099 4.746 4.640 0.012 0.000 0.221 225 D C -0.335 176.036 176.300 0.118 0.000 1.101 225 D CA 0.105 54.185 54.000 0.132 0.000 0.837 225 D CB 0.087 40.993 40.800 0.177 0.000 0.938 225 D HN 0.110 nan 8.370 nan 0.000 0.508 226 S N 0.183 115.935 115.700 0.086 0.000 2.552 226 S HA -0.001 4.477 4.470 0.012 0.000 0.289 226 S C 1.962 176.587 174.600 0.043 0.000 1.304 226 S CA -0.472 57.755 58.200 0.045 0.000 1.063 226 S CB 1.810 65.008 63.200 -0.003 0.000 0.848 226 S HN -0.039 nan 8.310 nan 0.000 0.499 227 V N 3.452 123.373 119.914 0.013 0.000 2.343 227 V HA -0.189 3.938 4.120 0.012 0.000 0.247 227 V C 2.595 178.747 176.094 0.097 0.000 1.051 227 V CA 2.207 64.505 62.300 -0.003 0.000 1.036 227 V CB -1.483 30.174 31.823 -0.277 0.000 0.654 227 V HN 1.074 nan 8.190 nan 0.000 0.451 228 T N -2.645 111.880 114.554 -0.047 0.000 3.155 228 T HA -0.101 4.256 4.350 0.012 0.000 0.264 228 T C 1.606 176.253 174.700 -0.088 0.000 1.160 228 T CA 0.988 62.939 62.100 -0.248 0.000 1.075 228 T CB 0.065 68.664 68.868 -0.448 0.000 0.921 228 T HN 0.344 nan 8.240 nan 0.000 0.533 229 K N 1.664 122.086 120.400 0.037 0.000 2.230 229 K HA 0.082 4.409 4.320 0.012 0.000 0.219 229 K C 2.706 179.372 176.600 0.109 0.000 1.033 229 K CA 1.283 57.602 56.287 0.053 0.000 0.937 229 K CB -0.544 31.977 32.500 0.035 0.000 1.018 229 K HN 0.419 nan 8.250 nan 0.000 0.463 230 S N 1.804 117.555 115.700 0.086 0.000 2.368 230 S HA -0.146 4.331 4.470 0.012 0.000 0.226 230 S C 1.771 176.370 174.600 -0.002 0.000 1.044 230 S CA 1.325 59.555 58.200 0.051 0.000 1.062 230 S CB -0.364 62.867 63.200 0.052 0.000 0.931 230 S HN 0.264 nan 8.310 nan 0.000 0.440 231 K N -0.202 120.212 120.400 0.022 0.000 2.487 231 K HA 0.262 4.589 4.320 0.012 0.000 0.192 231 K C 0.488 176.784 176.600 -0.507 0.000 1.027 231 K CA 0.212 56.378 56.287 -0.202 0.000 1.054 231 K CB -0.018 32.386 32.500 -0.161 0.000 0.824 231 K HN 0.493 nan 8.250 nan 0.000 0.510 232 F N -0.318 119.527 119.950 -0.175 0.000 2.362 232 F HA -0.034 4.504 4.527 0.018 0.000 0.264 232 F C 2.185 177.922 175.800 -0.107 0.000 0.905 232 F CA -0.061 57.886 58.000 -0.088 0.000 1.142 232 F CB -0.317 38.703 39.000 0.035 0.000 1.250 232 F HN -0.070 nan 8.300 nan 0.000 0.771 233 D N 0.917 121.396 120.400 0.132 0.000 2.092 233 D HA -0.190 4.457 4.640 0.012 0.000 0.193 233 D C 1.392 177.673 176.300 -0.031 0.000 0.994 233 D CA 2.066 56.098 54.000 0.053 0.000 0.828 233 D CB -0.400 40.457 40.800 0.096 0.000 0.963 233 D HN 0.135 nan 8.370 nan 0.000 0.450 234 N N 0.083 118.786 118.700 0.004 0.000 2.166 234 N HA -0.096 4.651 4.740 0.012 0.000 0.186 234 N C 1.653 177.085 175.510 -0.129 0.000 1.019 234 N CA 0.778 53.828 53.050 -0.001 0.000 0.856 234 N CB -0.410 38.075 38.487 -0.002 0.000 0.993 234 N HN 0.273 nan 8.380 nan 0.000 0.426 235 L N -0.806 120.258 121.223 -0.265 0.000 2.115 235 L HA 0.066 4.413 4.340 0.012 0.000 0.200 235 L C 1.547 178.218 176.870 -0.331 0.000 1.094 235 L CA 1.362 55.974 54.840 -0.380 0.000 0.769 235 L CB -0.828 40.844 42.059 -0.646 0.000 0.931 235 L HN 0.018 nan 8.230 nan 0.000 0.455 236 Y N 0.311 120.518 120.300 -0.156 0.000 2.293 236 Y HA 0.034 4.586 4.550 0.004 0.000 0.291 236 Y C 2.468 178.245 175.900 -0.204 0.000 1.137 236 Y CA 0.806 58.828 58.100 -0.130 0.000 1.202 236 Y CB -1.569 36.855 38.460 -0.060 0.000 0.990 236 Y HN 0.277 nan 8.280 nan 0.000 0.537 237 G N -0.888 107.743 108.800 -0.282 0.000 2.433 237 G HA2 -0.247 3.720 3.960 0.012 0.000 0.216 237 G HA3 -0.247 3.720 3.960 0.012 0.000 0.216 237 G C 1.712 176.263 174.900 -0.582 0.000 1.186 237 G CA 1.377 45.987 45.100 -0.816 0.000 0.779 237 G HN 0.472 nan 8.290 nan 0.000 0.543 238 C N -0.188 118.885 119.300 -0.378 0.000 2.450 238 C HA 0.143 4.610 4.460 0.012 0.000 0.279 238 C C 2.753 177.720 174.990 -0.038 0.000 1.335 238 C CA 0.500 59.480 59.018 -0.063 0.000 1.749 238 C CB -0.848 26.898 27.740 0.011 0.000 1.963 238 C HN 0.542 nan 8.230 nan 0.000 0.501 239 R N 1.120 121.591 120.500 -0.050 0.000 2.159 239 R HA -0.153 4.194 4.340 0.012 0.000 0.237 239 R C 1.848 178.155 176.300 0.013 0.000 1.131 239 R CA 1.497 57.598 56.100 0.001 0.000 0.982 239 R CB -0.094 30.232 30.300 0.043 0.000 0.868 239 R HN 0.640 nan 8.270 nan 0.000 0.453 240 E N -1.084 119.118 120.200 0.003 0.000 2.201 240 E HA -0.041 4.316 4.350 0.012 0.000 0.193 240 E C 1.806 178.430 176.600 0.040 0.000 0.957 240 E CA 0.995 57.409 56.400 0.022 0.000 0.858 240 E CB 0.414 30.130 29.700 0.028 0.000 0.816 240 E HN 0.385 nan 8.360 nan 0.000 0.475 241 S N 0.804 116.542 115.700 0.064 0.000 2.458 241 S HA -0.031 4.446 4.470 0.012 0.000 0.223 241 S C 2.023 176.666 174.600 0.073 0.000 1.019 241 S CA -0.033 58.229 58.200 0.103 0.000 0.937 241 S CB -0.084 63.251 63.200 0.224 0.000 0.788 241 S HN 0.097 nan 8.310 nan 0.000 0.511 242 L N 2.481 123.739 121.223 0.059 0.000 1.956 242 L HA -0.022 4.326 4.340 0.012 0.000 0.216 242 L C 2.401 179.284 176.870 0.022 0.000 1.073 242 L CA 1.878 56.741 54.840 0.039 0.000 0.762 242 L CB -0.932 41.143 42.059 0.026 0.000 0.889 242 L HN 0.216 nan 8.230 nan 0.000 0.433 243 V N 0.076 119.998 119.914 0.014 0.000 2.515 243 V HA -0.257 3.870 4.120 0.012 0.000 0.250 243 V C 2.386 178.485 176.094 0.009 0.000 1.058 243 V CA 1.719 64.021 62.300 0.004 0.000 1.064 243 V CB -0.891 30.931 31.823 -0.001 0.000 0.675 243 V HN 0.589 nan 8.190 nan 0.000 0.461 244 D N 0.940 121.352 120.400 0.020 0.000 2.106 244 D HA -0.157 4.490 4.640 0.012 0.000 0.191 244 D C 2.207 178.518 176.300 0.018 0.000 0.997 244 D CA 1.915 55.929 54.000 0.024 0.000 0.834 244 D CB -0.503 40.320 40.800 0.039 0.000 0.956 244 D HN 0.375 nan 8.370 nan 0.000 0.448 245 G N 0.534 109.346 108.800 0.020 0.000 2.421 245 G HA2 -0.190 3.777 3.960 0.012 0.000 0.216 245 G HA3 -0.190 3.777 3.960 0.012 0.000 0.216 245 G C 2.029 176.929 174.900 -0.000 0.000 1.171 245 G CA 0.780 45.887 45.100 0.011 0.000 0.775 245 G HN 0.387 nan 8.290 nan 0.000 0.543 246 I N 0.288 120.857 120.570 -0.002 0.000 2.226 246 I HA -0.153 4.024 4.170 0.012 0.000 0.245 246 I C 2.819 178.924 176.117 -0.019 0.000 1.100 246 I CA 1.188 62.480 61.300 -0.012 0.000 1.374 246 I CB -0.190 37.802 38.000 -0.014 0.000 1.057 246 I HN 0.138 nan 8.210 nan 0.000 0.413 247 K N 0.606 120.998 120.400 -0.013 0.000 2.057 247 K HA -0.104 4.224 4.320 0.012 0.000 0.206 247 K C 2.258 178.849 176.600 -0.014 0.000 1.050 247 K CA 1.108 57.386 56.287 -0.015 0.000 0.935 247 K CB -0.122 32.373 32.500 -0.009 0.000 0.715 247 K HN 0.282 nan 8.250 nan 0.000 0.439 248 R N 0.300 120.796 120.500 -0.008 0.000 2.120 248 R HA -0.078 4.269 4.340 0.012 0.000 0.234 248 R C 2.288 178.577 176.300 -0.019 0.000 1.123 248 R CA 1.157 57.253 56.100 -0.007 0.000 0.975 248 R CB -0.235 30.068 30.300 0.004 0.000 0.866 248 R HN 0.174 nan 8.270 nan 0.000 0.446 249 A N 0.520 123.323 122.820 -0.027 0.000 1.874 249 A HA -0.107 4.220 4.320 0.012 0.000 0.214 249 A C 2.101 179.653 177.584 -0.054 0.000 1.189 249 A CA 1.793 53.804 52.037 -0.044 0.000 0.615 249 A CB -0.247 18.725 19.000 -0.048 0.000 0.830 249 A HN 0.439 nan 8.150 nan 0.000 0.443 250 T N -5.589 108.936 114.554 -0.049 0.000 2.975 250 T HA 0.160 4.517 4.350 0.012 0.000 0.261 250 T C 0.073 174.746 174.700 -0.045 0.000 0.984 250 T CA 0.689 62.754 62.100 -0.058 0.000 0.911 250 T CB 0.030 68.861 68.868 -0.062 0.000 1.127 250 T HN 0.356 nan 8.240 nan 0.000 0.514 251 D N 1.000 121.380 120.400 -0.034 0.000 2.737 251 D HA -0.132 4.515 4.640 0.012 0.000 0.233 251 D C 0.068 176.351 176.300 -0.029 0.000 1.155 251 D CA 0.443 54.427 54.000 -0.027 0.000 0.667 251 D CB -1.506 39.280 40.800 -0.024 0.000 1.060 251 D HN 0.501 nan 8.370 nan 0.000 0.427 252 V N 0.583 120.477 119.914 -0.033 0.000 2.649 252 V HA 0.225 4.352 4.120 0.012 0.000 0.292 252 V C 0.679 176.753 176.094 -0.034 0.000 1.055 252 V CA -0.569 61.709 62.300 -0.036 0.000 1.023 252 V CB 1.556 33.353 31.823 -0.043 0.000 0.992 252 V HN 0.184 nan 8.190 nan 0.000 0.480 253 M N 6.582 126.161 119.600 -0.034 0.000 2.252 253 M HA 0.192 4.679 4.480 0.012 0.000 0.348 253 M C 0.451 176.724 176.300 -0.045 0.000 1.334 253 M CA 0.554 55.833 55.300 -0.035 0.000 1.071 253 M CB 0.524 33.104 32.600 -0.033 0.000 1.763 253 M HN 0.587 nan 8.290 nan 0.000 0.452 254 I N 3.247 123.792 120.570 -0.043 0.000 2.494 254 I HA 0.120 4.297 4.170 0.012 0.000 0.250 254 I C 1.004 177.087 176.117 -0.057 0.000 1.112 254 I CA 0.479 61.747 61.300 -0.053 0.000 1.438 254 I CB -1.683 36.291 38.000 -0.044 0.000 1.111 254 I HN 0.785 nan 8.210 nan 0.000 0.431 255 A N 1.066 123.861 122.820 -0.042 0.000 2.580 255 A HA 0.304 4.631 4.320 0.012 0.000 0.244 255 A C 1.538 179.092 177.584 -0.049 0.000 1.045 255 A CA 1.062 53.075 52.037 -0.038 0.000 0.761 255 A CB -0.679 18.305 19.000 -0.027 0.000 0.962 255 A HN 0.862 nan 8.150 nan 0.000 0.512 256 G N 1.691 110.458 108.800 -0.055 0.000 2.199 256 G HA2 -0.217 3.751 3.960 0.012 0.000 0.254 256 G HA3 -0.217 3.751 3.960 0.012 0.000 0.254 256 G C 0.378 175.220 174.900 -0.097 0.000 0.982 256 G CA 0.607 45.669 45.100 -0.063 0.000 0.632 256 G HN 0.762 nan 8.290 nan 0.000 0.529 257 K N 0.261 120.590 120.400 -0.118 0.000 2.126 257 K HA 0.621 4.949 4.320 0.012 0.000 0.257 257 K C 0.659 177.108 176.600 -0.253 0.000 1.007 257 K CA -0.657 55.530 56.287 -0.167 0.000 0.928 257 K CB 0.868 33.276 32.500 -0.154 0.000 1.013 257 K HN 0.312 nan 8.250 nan 0.000 0.473 258 I N 1.599 121.950 120.570 -0.365 0.000 2.315 258 I HA 0.220 4.397 4.170 0.012 0.000 0.291 258 I C -0.024 175.759 176.117 -0.556 0.000 1.006 258 I CA -0.539 60.404 61.300 -0.595 0.000 1.265 258 I CB 1.425 38.879 38.000 -0.911 0.000 1.387 258 I HN 0.425 nan 8.210 nan 0.000 0.475 259 A N 6.563 129.090 122.820 -0.489 0.000 2.318 259 A HA 0.653 4.980 4.320 0.012 0.000 0.317 259 A C -0.793 176.585 177.584 -0.344 0.000 1.159 259 A CA -0.575 51.229 52.037 -0.388 0.000 0.799 259 A CB 1.588 20.440 19.000 -0.247 0.000 1.194 259 A HN 0.522 nan 8.150 nan 0.000 0.479 260 V N 4.159 123.864 119.914 -0.348 0.000 2.435 260 V HA 0.642 4.769 4.120 0.012 0.000 0.290 260 V C -0.813 175.241 176.094 -0.066 0.000 1.030 260 V CA -0.327 61.888 62.300 -0.141 0.000 0.881 260 V CB 1.479 33.265 31.823 -0.063 0.000 0.983 260 V HN 0.649 nan 8.190 nan 0.000 0.445 261 V N 7.432 127.338 119.914 -0.013 0.000 2.334 261 V HA 0.609 4.736 4.120 0.012 0.000 0.281 261 V C 0.684 176.820 176.094 0.070 0.000 1.016 261 V CA -0.220 62.093 62.300 0.021 0.000 0.832 261 V CB 1.195 33.019 31.823 0.000 0.000 0.999 261 V HN 1.122 nan 8.190 nan 0.000 0.439 262 A N 4.349 127.224 122.820 0.091 0.000 2.395 262 A HA 0.681 5.008 4.320 0.012 0.000 0.286 262 A C 0.868 178.517 177.584 0.109 0.000 1.193 262 A CA 0.600 52.698 52.037 0.103 0.000 0.852 262 A CB -0.491 18.576 19.000 0.110 0.000 1.118 262 A HN 2.004 nan 8.150 nan 0.000 0.524 263 G N 0.863 109.736 108.800 0.122 0.000 3.209 263 G HA2 -0.038 3.929 3.960 0.012 0.000 0.686 263 G HA3 -0.038 3.929 3.960 0.012 0.000 0.686 263 G C -0.730 174.287 174.900 0.195 0.000 1.065 263 G CA -0.168 45.013 45.100 0.135 0.000 0.812 263 G HN 1.508 nan 8.290 nan 0.000 0.573 264 Y N 3.004 123.322 120.300 0.031 0.000 2.578 264 Y HA 0.525 5.076 4.550 0.003 0.000 0.317 264 Y C 1.257 177.172 175.900 0.025 0.000 0.940 264 Y CA 0.195 58.312 58.100 0.028 0.000 1.174 264 Y CB 0.082 38.569 38.460 0.045 0.000 1.198 264 Y HN 0.921 nan 8.280 nan 0.000 0.597 265 G N 0.120 108.900 108.800 -0.034 0.000 2.485 265 G HA2 -0.019 3.948 3.960 0.012 0.000 0.260 265 G HA3 -0.019 3.948 3.960 0.012 0.000 0.260 265 G C 0.642 175.424 174.900 -0.196 0.000 1.459 265 G CA 0.121 45.168 45.100 -0.089 0.000 1.060 265 G HN 0.275 nan 8.290 nan 0.000 0.546 266 D N -1.063 119.253 120.400 -0.140 0.000 2.144 266 D HA -0.120 4.527 4.640 0.012 0.000 0.199 266 D C 2.719 178.923 176.300 -0.161 0.000 0.984 266 D CA 0.810 54.705 54.000 -0.175 0.000 0.834 266 D CB -0.290 40.433 40.800 -0.129 0.000 0.955 266 D HN 0.057 nan 8.370 nan 0.000 0.465 267 V N 1.167 121.030 119.914 -0.084 0.000 2.270 267 V HA -0.138 3.989 4.120 0.012 0.000 0.245 267 V C 2.625 178.685 176.094 -0.057 0.000 1.043 267 V CA 2.066 64.342 62.300 -0.039 0.000 1.014 267 V CB -1.028 30.808 31.823 0.022 0.000 0.645 267 V HN 0.232 nan 8.190 nan 0.000 0.447 268 G N -0.436 108.330 108.800 -0.057 0.000 2.442 268 G HA2 -0.256 3.711 3.960 0.012 0.000 0.219 268 G HA3 -0.256 3.711 3.960 0.012 0.000 0.219 268 G C 1.667 176.515 174.900 -0.087 0.000 1.141 268 G CA 0.909 45.998 45.100 -0.017 0.000 0.763 268 G HN 0.472 nan 8.290 nan 0.000 0.554 269 K N 0.054 120.246 120.400 -0.347 0.000 2.057 269 K HA -0.032 4.295 4.320 0.012 0.000 0.207 269 K C 2.765 179.287 176.600 -0.130 0.000 1.049 269 K CA 0.989 57.019 56.287 -0.427 0.000 0.931 269 K CB -0.389 31.781 32.500 -0.550 0.000 0.714 269 K HN 0.270 nan 8.250 nan 0.000 0.440 270 G N 0.824 109.541 108.800 -0.138 0.000 2.418 270 G HA2 -0.254 3.713 3.960 0.012 0.000 0.217 270 G HA3 -0.254 3.713 3.960 0.012 0.000 0.217 270 G C 1.624 176.506 174.900 -0.031 0.000 1.158 270 G CA 0.985 46.034 45.100 -0.084 0.000 0.771 270 G HN 0.319 nan 8.290 nan 0.000 0.545 271 C N 0.911 120.194 119.300 -0.028 0.000 2.432 271 C HA 0.187 4.654 4.460 0.012 0.000 0.277 271 C C 3.550 178.520 174.990 -0.032 0.000 1.249 271 C CA 0.837 59.845 59.018 -0.016 0.000 1.725 271 C CB -0.982 26.754 27.740 -0.006 0.000 2.028 271 C HN 0.567 nan 8.230 nan 0.000 0.477 272 A N -0.073 122.723 122.820 -0.041 0.000 1.883 272 A HA -0.296 4.032 4.320 0.012 0.000 0.217 272 A C 2.162 179.712 177.584 -0.056 0.000 1.186 272 A CA 2.082 54.019 52.037 -0.166 0.000 0.624 272 A CB -0.872 17.970 19.000 -0.265 0.000 0.822 272 A HN 0.730 nan 8.150 nan 0.000 0.444 273 Q N -0.557 119.289 119.800 0.077 0.000 2.084 273 Q HA -0.167 4.180 4.340 0.012 0.000 0.202 273 Q C 2.312 178.359 176.000 0.078 0.000 0.978 273 Q CA 1.819 57.707 55.803 0.142 0.000 0.844 273 Q CB -0.222 28.595 28.738 0.131 0.000 0.898 273 Q HN 0.635 nan 8.270 nan 0.000 0.426 274 S N -0.091 115.632 115.700 0.037 0.000 2.359 274 S HA -0.149 4.328 4.470 0.012 0.000 0.224 274 S C 1.890 176.495 174.600 0.008 0.000 1.035 274 S CA 1.323 59.535 58.200 0.021 0.000 1.018 274 S CB -0.272 62.933 63.200 0.008 0.000 0.876 274 S HN 0.456 nan 8.310 nan 0.000 0.448 275 L N 0.634 121.847 121.223 -0.016 0.000 2.056 275 L HA 0.017 4.364 4.340 0.012 0.000 0.207 275 L C 2.832 179.695 176.870 -0.012 0.000 1.078 275 L CA 1.361 56.179 54.840 -0.036 0.000 0.749 275 L CB -0.461 41.550 42.059 -0.080 0.000 0.901 275 L HN 0.223 nan 8.230 nan 0.000 0.433 276 R N 0.720 121.236 120.500 0.027 0.000 2.096 276 R HA -0.107 4.240 4.340 0.012 0.000 0.235 276 R C 2.166 178.505 176.300 0.065 0.000 1.127 276 R CA 1.492 57.646 56.100 0.090 0.000 0.968 276 R CB -1.000 29.445 30.300 0.241 0.000 0.861 276 R HN 0.322 nan 8.270 nan 0.000 0.440 277 G N -0.370 108.463 108.800 0.055 0.000 2.443 277 G HA2 -0.140 3.827 3.960 0.012 0.000 0.219 277 G HA3 -0.140 3.827 3.960 0.012 0.000 0.219 277 G C 1.090 176.002 174.900 0.020 0.000 1.131 277 G CA 0.500 45.624 45.100 0.039 0.000 0.775 277 G HN 0.336 nan 8.290 nan 0.000 0.547 278 L N 0.321 121.550 121.223 0.010 0.000 2.612 278 L HA 0.278 4.625 4.340 0.012 0.000 0.230 278 L C 1.856 178.721 176.870 -0.008 0.000 1.140 278 L CA 0.375 55.214 54.840 -0.002 0.000 0.896 278 L CB 0.045 42.098 42.059 -0.010 0.000 1.065 278 L HN 0.348 nan 8.230 nan 0.000 0.447 279 G N 0.129 108.929 108.800 -0.000 0.000 2.141 279 G HA2 -0.250 3.717 3.960 0.012 0.000 0.242 279 G HA3 -0.250 3.717 3.960 0.012 0.000 0.242 279 G C 0.390 175.276 174.900 -0.023 0.000 0.982 279 G CA 0.010 45.106 45.100 -0.006 0.000 0.662 279 G HN 0.483 nan 8.290 nan 0.000 0.527 280 A N -0.049 122.750 122.820 -0.034 0.000 2.386 280 A HA 0.675 5.002 4.320 0.012 0.000 0.248 280 A C 0.800 178.350 177.584 -0.057 0.000 1.082 280 A CA 1.003 52.996 52.037 -0.073 0.000 0.789 280 A CB 0.384 19.323 19.000 -0.102 0.000 1.025 280 A HN 0.774 nan 8.150 nan 0.000 0.490 281 T N 1.791 116.279 114.554 -0.111 0.000 2.761 281 T HA 0.422 4.779 4.350 0.012 0.000 0.296 281 T C -0.210 174.384 174.700 -0.176 0.000 0.934 281 T CA -0.020 62.023 62.100 -0.095 0.000 1.091 281 T CB 0.376 69.153 68.868 -0.153 0.000 0.896 281 T HN 0.388 nan 8.240 nan 0.000 0.515 282 V N 5.064 124.973 119.914 -0.007 0.000 2.370 282 V HA 0.415 4.542 4.120 0.012 0.000 0.283 282 V C -0.711 175.487 176.094 0.173 0.000 1.023 282 V CA -0.953 61.305 62.300 -0.070 0.000 0.857 282 V CB 1.048 32.737 31.823 -0.225 0.000 0.985 282 V HN 0.767 nan 8.190 nan 0.000 0.443 283 W N 3.528 124.765 121.300 -0.104 0.000 2.578 283 W HA 0.789 5.453 4.660 0.006 0.000 0.346 283 W C -0.467 175.984 176.519 -0.114 0.000 1.075 283 W CA -1.088 56.218 57.345 -0.066 0.000 1.233 283 W CB 1.650 31.088 29.460 -0.037 0.000 1.358 283 W HN 0.242 nan 8.180 nan 0.000 0.574 284 V N 1.442 121.427 119.914 0.119 0.000 2.823 284 V HA 0.595 4.722 4.120 0.012 0.000 0.312 284 V C -0.327 175.786 176.094 0.031 0.000 1.072 284 V CA -0.787 61.526 62.300 0.022 0.000 0.937 284 V CB 2.140 33.902 31.823 -0.102 0.000 1.013 284 V HN 0.452 nan 8.190 nan 0.000 0.430 285 T N 3.378 117.963 114.554 0.052 0.000 2.829 285 T HA 0.644 5.001 4.350 0.012 0.000 0.280 285 T C -0.986 173.750 174.700 0.061 0.000 0.999 285 T CA -0.389 61.742 62.100 0.053 0.000 0.983 285 T CB 1.150 70.063 68.868 0.076 0.000 0.968 285 T HN 0.681 nan 8.240 nan 0.000 0.446 286 E N 1.655 121.884 120.200 0.049 0.000 2.375 286 E HA 0.241 4.598 4.350 0.012 0.000 0.280 286 E C -0.028 176.603 176.600 0.051 0.000 0.972 286 E CA -0.444 55.995 56.400 0.064 0.000 0.782 286 E CB 1.805 31.547 29.700 0.069 0.000 1.229 286 E HN 0.581 nan 8.360 nan 0.000 0.439 287 I N -1.885 118.721 120.570 0.059 0.000 3.968 287 I HA 0.309 4.486 4.170 0.012 0.000 0.328 287 I C 0.513 176.655 176.117 0.042 0.000 1.290 287 I CA 0.157 61.487 61.300 0.049 0.000 1.163 287 I CB 0.377 38.410 38.000 0.055 0.000 1.024 287 I HN 0.075 nan 8.210 nan 0.000 0.413 288 D N 2.980 123.410 120.400 0.049 0.000 2.329 288 D HA 0.265 4.912 4.640 0.012 0.000 0.232 288 D C -1.681 174.644 176.300 0.043 0.000 1.088 288 D CA -2.251 51.776 54.000 0.046 0.000 0.835 288 D CB 2.163 42.996 40.800 0.055 0.000 1.078 288 D HN -0.007 nan 8.370 nan 0.000 0.495 289 P HA -0.061 nan 4.420 nan 0.000 0.221 289 P C 1.787 179.104 177.300 0.027 0.000 1.150 289 P CA 0.569 63.682 63.100 0.020 0.000 0.800 289 P CB 0.683 32.390 31.700 0.012 0.000 0.787 290 I N -0.313 120.278 120.570 0.036 0.000 2.202 290 I HA -0.211 3.966 4.170 0.012 0.000 0.242 290 I C 2.605 178.768 176.117 0.077 0.000 1.091 290 I CA 1.290 62.616 61.300 0.044 0.000 1.368 290 I CB -0.963 37.060 38.000 0.038 0.000 1.058 290 I HN 0.014 nan 8.210 nan 0.000 0.410 291 C N 0.932 120.294 119.300 0.103 0.000 2.425 291 C HA -0.113 4.354 4.460 0.012 0.000 0.277 291 C C 3.204 178.302 174.990 0.180 0.000 1.280 291 C CA 0.865 60.001 59.018 0.196 0.000 1.744 291 C CB -1.250 26.608 27.740 0.197 0.000 1.989 291 C HN 0.595 nan 8.230 nan 0.000 0.491 292 A N 0.063 122.930 122.820 0.078 0.000 1.902 292 A HA -0.137 4.190 4.320 0.012 0.000 0.217 292 A C 2.027 179.596 177.584 -0.026 0.000 1.181 292 A CA 1.563 53.600 52.037 0.001 0.000 0.623 292 A CB -0.589 18.408 19.000 -0.006 0.000 0.818 292 A HN 0.491 nan 8.150 nan 0.000 0.443 293 L N -0.203 121.023 121.223 0.005 0.000 2.141 293 L HA -0.148 4.199 4.340 0.012 0.000 0.209 293 L C 2.453 179.325 176.870 0.005 0.000 1.094 293 L CA 1.972 56.808 54.840 -0.006 0.000 0.763 293 L CB -0.619 41.442 42.059 0.003 0.000 0.908 293 L HN 0.494 nan 8.230 nan 0.000 0.437 294 Q N -0.790 119.049 119.800 0.066 0.000 2.050 294 Q HA -0.198 4.149 4.340 0.012 0.000 0.202 294 Q C 2.292 178.331 176.000 0.064 0.000 0.980 294 Q CA 1.772 57.657 55.803 0.136 0.000 0.840 294 Q CB -0.416 28.504 28.738 0.303 0.000 0.898 294 Q HN 0.665 nan 8.270 nan 0.000 0.424 295 A N 1.097 123.813 122.820 -0.173 0.000 1.908 295 A HA -0.161 4.166 4.320 0.012 0.000 0.218 295 A C 2.287 179.748 177.584 -0.205 0.000 1.181 295 A CA 1.716 53.454 52.037 -0.498 0.000 0.627 295 A CB -0.815 17.676 19.000 -0.849 0.000 0.818 295 A HN 0.414 nan 8.150 nan 0.000 0.445 296 A N -1.095 121.640 122.820 -0.142 0.000 1.930 296 A HA -0.049 4.278 4.320 0.012 0.000 0.217 296 A C 2.012 179.523 177.584 -0.123 0.000 1.175 296 A CA 1.704 53.674 52.037 -0.111 0.000 0.627 296 A CB -0.430 18.521 19.000 -0.082 0.000 0.815 296 A HN 0.414 nan 8.150 nan 0.000 0.443 297 M N 0.181 119.722 119.600 -0.099 0.000 2.632 297 M HA -0.027 4.460 4.480 0.012 0.000 0.256 297 M C 0.669 176.885 176.300 -0.140 0.000 1.080 297 M CA 0.855 56.102 55.300 -0.088 0.000 1.084 297 M CB -0.860 31.717 32.600 -0.039 0.000 1.439 297 M HN 0.344 nan 8.290 nan 0.000 0.509 298 E N -0.481 119.563 120.200 -0.260 0.000 2.463 298 E HA 0.281 4.638 4.350 0.012 0.000 0.193 298 E C 1.375 177.621 176.600 -0.590 0.000 1.041 298 E CA 0.462 56.599 56.400 -0.438 0.000 0.879 298 E CB 0.153 29.469 29.700 -0.640 0.000 0.997 298 E HN 0.566 nan 8.360 nan 0.000 0.478 299 G N 1.135 109.702 108.800 -0.388 0.000 2.157 299 G HA2 -0.273 3.694 3.960 0.012 0.000 0.248 299 G HA3 -0.273 3.694 3.960 0.012 0.000 0.248 299 G C -0.233 174.573 174.900 -0.156 0.000 0.979 299 G CA -0.121 44.832 45.100 -0.245 0.000 0.650 299 G HN 0.154 nan 8.290 nan 0.000 0.529 300 Y N 1.186 121.468 120.300 -0.030 0.000 2.309 300 Y HA 0.654 5.211 4.550 0.012 0.000 0.327 300 Y C 1.195 177.077 175.900 -0.030 0.000 1.172 300 Y CA -1.428 56.667 58.100 -0.009 0.000 1.280 300 Y CB 0.538 38.955 38.460 -0.071 0.000 1.234 300 Y HN 0.021 nan 8.280 nan 0.000 0.512 301 R N 1.766 122.378 120.500 0.186 0.000 2.438 301 R HA 0.313 4.660 4.340 0.012 0.000 0.287 301 R C -0.974 175.272 176.300 -0.089 0.000 1.077 301 R CA -0.634 55.438 56.100 -0.047 0.000 1.034 301 R CB 0.439 30.574 30.300 -0.276 0.000 0.993 301 R HN 0.422 nan 8.270 nan 0.000 0.459 302 V N 4.299 124.124 119.914 -0.148 0.000 2.350 302 V HA 0.371 4.498 4.120 0.012 0.000 0.276 302 V C 0.437 176.404 176.094 -0.211 0.000 1.028 302 V CA -0.600 61.620 62.300 -0.134 0.000 0.860 302 V CB 1.173 32.931 31.823 -0.107 0.000 0.990 302 V HN 0.614 nan 8.190 nan 0.000 0.453 303 V N 1.897 121.703 119.914 -0.181 0.000 3.160 303 V HA 0.862 4.989 4.120 0.012 0.000 0.310 303 V C -0.010 176.047 176.094 -0.062 0.000 1.181 303 V CA -0.521 61.637 62.300 -0.237 0.000 1.047 303 V CB 2.181 33.790 31.823 -0.356 0.000 1.068 303 V HN 0.795 nan 8.190 nan 0.000 0.441 304 T N -0.571 113.974 114.554 -0.014 0.000 2.899 304 T HA 0.401 4.758 4.350 0.012 0.000 0.284 304 T C 0.762 175.531 174.700 0.114 0.000 1.004 304 T CA 0.071 62.207 62.100 0.060 0.000 1.043 304 T CB 1.197 70.110 68.868 0.076 0.000 1.013 304 T HN 0.878 nan 8.240 nan 0.000 0.518 305 M N 0.676 120.312 119.600 0.060 0.000 2.213 305 M HA 0.005 4.492 4.480 0.012 0.000 0.263 305 M C 1.786 178.064 176.300 -0.037 0.000 1.062 305 M CA 1.544 56.808 55.300 -0.060 0.000 1.105 305 M CB -1.149 31.248 32.600 -0.338 0.000 1.385 305 M HN 0.802 nan 8.290 nan 0.000 0.417 306 E N -1.415 118.860 120.200 0.125 0.000 2.072 306 E HA -0.206 4.152 4.350 0.012 0.000 0.191 306 E C 1.839 178.538 176.600 0.165 0.000 0.985 306 E CA 1.459 57.981 56.400 0.204 0.000 0.801 306 E CB -0.785 29.039 29.700 0.208 0.000 0.750 306 E HN 0.672 nan 8.360 nan 0.000 0.452 307 Y N 0.624 120.951 120.300 0.046 0.000 2.224 307 Y HA -0.184 4.372 4.550 0.010 0.000 0.289 307 Y C 2.106 178.062 175.900 0.094 0.000 1.146 307 Y CA 1.601 59.713 58.100 0.020 0.000 1.182 307 Y CB -0.262 38.152 38.460 -0.076 0.000 0.983 307 Y HN 0.047 nan 8.280 nan 0.000 0.524 308 A N -0.095 122.827 122.820 0.170 0.000 1.975 308 A HA 0.133 4.460 4.320 0.012 0.000 0.215 308 A C 2.357 180.114 177.584 0.287 0.000 1.170 308 A CA 0.986 53.212 52.037 0.314 0.000 0.656 308 A CB -1.231 18.009 19.000 0.400 0.000 0.821 308 A HN 0.536 nan 8.150 nan 0.000 0.449 309 A N 1.492 124.451 122.820 0.232 0.000 1.892 309 A HA -0.232 4.095 4.320 0.012 0.000 0.218 309 A C 1.601 179.290 177.584 0.175 0.000 1.188 309 A CA 2.056 54.226 52.037 0.223 0.000 0.631 309 A CB -0.575 18.490 19.000 0.109 0.000 0.822 309 A HN 0.630 nan 8.150 nan 0.000 0.447 310 D N -1.567 118.875 120.400 0.070 0.000 2.328 310 D HA 0.079 4.726 4.640 0.012 0.000 0.221 310 D C 1.169 177.479 176.300 0.016 0.000 1.072 310 D CA 0.491 54.502 54.000 0.020 0.000 0.850 310 D CB 0.070 40.854 40.800 -0.027 0.000 0.922 310 D HN 0.535 nan 8.370 nan 0.000 0.516 311 K N -0.139 120.288 120.400 0.044 0.000 2.367 311 K HA 0.350 4.678 4.320 0.012 0.000 0.198 311 K C 0.936 177.483 176.600 -0.088 0.000 1.132 311 K CA 0.170 56.463 56.287 0.010 0.000 0.941 311 K CB 0.792 33.351 32.500 0.098 0.000 1.052 311 K HN 0.080 nan 8.250 nan 0.000 0.507 312 A N 1.587 124.325 122.820 -0.138 0.000 2.332 312 A HA 0.103 4.430 4.320 0.012 0.000 0.258 312 A C 0.051 177.445 177.584 -0.318 0.000 1.087 312 A CA -0.192 51.570 52.037 -0.458 0.000 0.802 312 A CB 0.303 18.799 19.000 -0.840 0.000 1.042 312 A HN 0.100 nan 8.150 nan 0.000 0.489 313 D N -0.063 120.116 120.400 -0.368 0.000 2.262 313 D HA 0.180 4.827 4.640 0.012 0.000 0.212 313 D C 0.094 176.306 176.300 -0.148 0.000 0.964 313 D CA 1.250 55.136 54.000 -0.189 0.000 0.875 313 D CB 0.286 40.975 40.800 -0.185 0.000 0.996 313 D HN 0.499 nan 8.370 nan 0.000 0.497 314 I N 0.116 120.490 120.570 -0.327 0.000 2.582 314 I HA 0.308 4.485 4.170 0.012 0.000 0.292 314 I C -1.299 174.579 176.117 -0.399 0.000 1.066 314 I CA -0.745 60.441 61.300 -0.190 0.000 1.053 314 I CB 2.342 40.253 38.000 -0.149 0.000 1.241 314 I HN -0.315 nan 8.210 nan 0.000 0.421 315 F N 4.844 124.761 119.950 -0.055 0.000 2.539 315 F HA 0.615 5.152 4.527 0.016 0.000 0.318 315 F C -0.489 175.300 175.800 -0.019 0.000 1.135 315 F CA -0.923 57.057 58.000 -0.034 0.000 0.915 315 F CB 2.115 41.098 39.000 -0.028 0.000 1.176 315 F HN -0.059 nan 8.300 nan 0.000 0.440 316 V N 1.736 121.730 119.914 0.134 0.000 2.483 316 V HA 0.484 4.612 4.120 0.012 0.000 0.297 316 V C -0.356 175.801 176.094 0.104 0.000 1.027 316 V CA -0.906 61.450 62.300 0.095 0.000 0.855 316 V CB 2.038 33.886 31.823 0.041 0.000 0.995 316 V HN 0.807 nan 8.190 nan 0.000 0.424 317 T N 1.261 115.879 114.554 0.107 0.000 2.837 317 T HA 0.753 5.110 4.350 0.012 0.000 0.285 317 T C 0.231 174.988 174.700 0.095 0.000 0.984 317 T CA -0.011 62.153 62.100 0.106 0.000 1.049 317 T CB 1.830 70.766 68.868 0.113 0.000 0.947 317 T HN 1.084 nan 8.240 nan 0.000 0.472 318 A N 2.167 125.044 122.820 0.095 0.000 2.579 318 A HA 0.437 4.764 4.320 0.012 0.000 0.254 318 A C 1.367 179.004 177.584 0.089 0.000 0.873 318 A CA 0.100 52.188 52.037 0.085 0.000 1.106 318 A CB -0.232 18.809 19.000 0.069 0.000 1.222 318 A HN 0.976 nan 8.150 nan 0.000 0.470 319 T N -4.756 109.860 114.554 0.104 0.000 3.034 319 T HA 0.391 4.748 4.350 0.012 0.000 0.248 319 T C 1.638 176.401 174.700 0.105 0.000 1.040 319 T CA 1.135 63.297 62.100 0.103 0.000 1.107 319 T CB -0.020 68.917 68.868 0.115 0.000 0.932 319 T HN 1.799 nan 8.240 nan 0.000 0.474 320 G N 1.696 110.575 108.800 0.130 0.000 2.155 320 G HA2 -0.257 3.710 3.960 0.012 0.000 0.257 320 G HA3 -0.257 3.710 3.960 0.012 0.000 0.257 320 G C 0.067 175.070 174.900 0.173 0.000 0.983 320 G CA 0.358 45.551 45.100 0.154 0.000 0.676 320 G HN 0.766 nan 8.290 nan 0.000 0.528 321 N N -1.013 117.791 118.700 0.173 0.000 2.879 321 N HA 0.669 5.416 4.740 0.012 0.000 0.329 321 N C -0.755 174.905 175.510 0.251 0.000 1.337 321 N CA -0.866 52.299 53.050 0.190 0.000 0.844 321 N CB 1.041 39.620 38.487 0.155 0.000 1.236 321 N HN 0.194 nan 8.380 nan 0.000 0.601 322 Y N 0.018 120.383 120.300 0.107 0.000 2.364 322 Y HA 0.292 4.849 4.550 0.012 0.000 0.340 322 Y C -0.089 175.922 175.900 0.184 0.000 0.975 322 Y CA -0.213 57.938 58.100 0.085 0.000 1.089 322 Y CB 0.318 38.761 38.460 -0.027 0.000 1.192 322 Y HN 0.778 nan 8.280 nan 0.000 0.454 323 H N 3.011 121.866 119.070 -0.358 0.000 2.692 323 H HA -0.197 4.366 4.556 0.011 0.000 0.316 323 H C 0.680 176.020 175.328 0.020 0.000 1.176 323 H CA 0.330 56.223 56.048 -0.258 0.000 1.142 323 H CB -0.881 28.637 29.762 -0.408 0.000 1.475 323 H HN 0.573 nan 8.280 nan 0.000 0.423 324 V N -0.019 119.995 119.914 0.168 0.000 2.548 324 V HA -0.102 4.025 4.120 0.012 0.000 0.249 324 V C 1.394 177.603 176.094 0.192 0.000 1.055 324 V CA 1.639 64.044 62.300 0.176 0.000 1.065 324 V CB 0.191 32.101 31.823 0.144 0.000 0.681 324 V HN 0.305 nan 8.190 nan 0.000 0.462 325 I N 1.973 122.638 120.570 0.158 0.000 2.355 325 I HA 0.336 4.513 4.170 0.012 0.000 0.288 325 I C -0.374 175.819 176.117 0.127 0.000 0.999 325 I CA -0.460 60.965 61.300 0.209 0.000 1.163 325 I CB 1.371 39.400 38.000 0.048 0.000 1.316 325 I HN 0.351 nan 8.210 nan 0.000 0.454 326 N N 3.933 122.737 118.700 0.173 0.000 2.525 326 N HA 0.191 4.938 4.740 0.012 0.000 0.288 326 N C 0.955 176.425 175.510 -0.067 0.000 1.242 326 N CA -0.580 52.406 53.050 -0.107 0.000 0.905 326 N CB 0.347 38.715 38.487 -0.198 0.000 1.258 326 N HN 0.468 nan 8.380 nan 0.000 0.551 327 H N -0.412 118.591 119.070 -0.112 0.000 2.321 327 H HA -0.163 4.400 4.556 0.012 0.000 0.295 327 H C -0.032 175.309 175.328 0.021 0.000 1.102 327 H CA 2.350 58.411 56.048 0.023 0.000 1.266 327 H CB -0.031 29.757 29.762 0.043 0.000 1.363 327 H HN 0.610 nan 8.280 nan 0.000 0.492 328 D N -0.666 119.730 120.400 -0.006 0.000 2.219 328 D HA -0.066 4.581 4.640 0.012 0.000 0.205 328 D C 2.172 178.387 176.300 -0.141 0.000 0.970 328 D CA 0.826 54.787 54.000 -0.065 0.000 0.851 328 D CB -0.423 40.365 40.800 -0.021 0.000 0.943 328 D HN 0.650 nan 8.370 nan 0.000 0.488 329 H N -0.339 118.674 119.070 -0.095 0.000 2.293 329 H HA -0.014 4.550 4.556 0.013 0.000 0.300 329 H C 2.219 177.384 175.328 -0.272 0.000 1.082 329 H CA 0.967 56.926 56.048 -0.148 0.000 1.308 329 H CB 0.051 29.734 29.762 -0.132 0.000 1.375 329 H HN 0.054 nan 8.280 nan 0.000 0.495 330 M N 0.506 120.012 119.600 -0.156 0.000 2.117 330 M HA -0.184 4.303 4.480 0.012 0.000 0.262 330 M C 2.364 178.316 176.300 -0.581 0.000 1.065 330 M CA 1.403 56.543 55.300 -0.266 0.000 1.114 330 M CB -0.175 32.400 32.600 -0.042 0.000 1.361 330 M HN 0.147 nan 8.290 nan 0.000 0.408 331 K N 0.587 120.562 120.400 -0.709 0.000 2.211 331 K HA -0.140 4.187 4.320 0.012 0.000 0.204 331 K C 1.698 177.943 176.600 -0.591 0.000 1.047 331 K CA 1.446 57.141 56.287 -0.987 0.000 0.935 331 K CB -0.012 32.174 32.500 -0.524 0.000 0.728 331 K HN 0.323 nan 8.250 nan 0.000 0.452 332 A N 0.534 123.147 122.820 -0.345 0.000 2.169 332 A HA 0.123 4.450 4.320 0.012 0.000 0.212 332 A C 0.808 178.283 177.584 -0.182 0.000 1.153 332 A CA 0.002 51.918 52.037 -0.202 0.000 0.756 332 A CB -0.153 18.795 19.000 -0.087 0.000 0.813 332 A HN 0.233 nan 8.150 nan 0.000 0.471 333 M N 1.135 120.586 119.600 -0.248 0.000 2.245 333 M HA 0.145 4.632 4.480 0.012 0.000 0.330 333 M C 0.811 177.041 176.300 -0.116 0.000 1.098 333 M CA -0.181 55.026 55.300 -0.154 0.000 1.172 333 M CB 0.535 33.000 32.600 -0.226 0.000 1.467 333 M HN 0.475 nan 8.290 nan 0.000 0.454 334 R N 0.880 121.365 120.500 -0.025 0.000 2.738 334 R HA 0.100 4.447 4.340 0.012 0.000 0.268 334 R C -0.342 175.964 176.300 0.009 0.000 1.062 334 R CA -0.628 55.469 56.100 -0.005 0.000 1.158 334 R CB 0.214 30.523 30.300 0.015 0.000 1.046 334 R HN 0.587 nan 8.270 nan 0.000 0.493 335 H N 2.011 121.046 119.070 -0.058 0.000 3.094 335 H HA -0.060 4.504 4.556 0.012 0.000 0.320 335 H C -0.130 175.193 175.328 -0.008 0.000 1.000 335 H CA 1.470 57.490 56.048 -0.047 0.000 1.413 335 H CB 0.277 30.009 29.762 -0.050 0.000 1.405 335 H HN 0.829 nan 8.280 nan 0.000 0.586 336 N N 1.078 119.504 118.700 -0.457 0.000 2.782 336 N HA -0.199 4.548 4.740 0.012 0.000 0.251 336 N C -0.563 174.889 175.510 -0.097 0.000 1.101 336 N CA 0.867 53.750 53.050 -0.278 0.000 0.764 336 N CB -1.557 36.756 38.487 -0.290 0.000 1.122 336 N HN 0.782 nan 8.380 nan 0.000 0.561 337 A N 0.264 123.058 122.820 -0.044 0.000 2.555 337 A HA 0.369 4.696 4.320 0.012 0.000 0.233 337 A C 0.718 178.326 177.584 0.040 0.000 1.060 337 A CA 0.418 52.487 52.037 0.053 0.000 0.759 337 A CB 0.236 19.315 19.000 0.132 0.000 0.995 337 A HN 0.323 nan 8.150 nan 0.000 0.506 338 I N 2.011 122.638 120.570 0.095 0.000 2.404 338 I HA 0.421 4.598 4.170 0.012 0.000 0.293 338 I C -0.738 175.465 176.117 0.143 0.000 0.992 338 I CA -0.562 60.772 61.300 0.055 0.000 1.149 338 I CB 1.957 39.963 38.000 0.011 0.000 1.315 338 I HN 0.306 nan 8.210 nan 0.000 0.446 339 V N 5.705 125.658 119.914 0.065 0.000 2.577 339 V HA 0.566 4.693 4.120 0.012 0.000 0.303 339 V C -0.365 175.758 176.094 0.049 0.000 1.042 339 V CA -0.501 61.844 62.300 0.075 0.000 0.872 339 V CB 1.699 33.498 31.823 -0.041 0.000 0.998 339 V HN 1.020 nan 8.190 nan 0.000 0.423 340 C N 2.644 121.991 119.300 0.078 0.000 3.318 340 C HA 0.912 5.379 4.460 0.012 0.000 0.322 340 C C -0.949 174.088 174.990 0.077 0.000 1.398 340 C CA -0.921 58.134 59.018 0.062 0.000 1.339 340 C CB 1.530 29.296 27.740 0.044 0.000 1.668 340 C HN 0.873 nan 8.230 nan 0.000 0.462 341 N N -0.510 118.234 118.700 0.073 0.000 2.225 341 N HA 0.639 5.386 4.740 0.012 0.000 0.298 341 N C -0.711 174.840 175.510 0.068 0.000 1.076 341 N CA -0.707 52.392 53.050 0.081 0.000 0.792 341 N CB 1.844 40.387 38.487 0.094 0.000 1.498 341 N HN 0.942 nan 8.380 nan 0.000 0.474 342 I N 1.069 121.681 120.570 0.069 0.000 4.154 342 I HA 0.475 4.652 4.170 0.012 0.000 0.334 342 I C 0.780 176.937 176.117 0.067 0.000 1.371 342 I CA -0.340 60.995 61.300 0.058 0.000 1.110 342 I CB -0.030 38.005 38.000 0.059 0.000 1.085 342 I HN 0.641 nan 8.210 nan 0.000 0.398 343 G N -0.726 108.125 108.800 0.085 0.000 2.651 343 G HA2 -0.066 3.901 3.960 0.012 0.000 0.260 343 G HA3 -0.066 3.901 3.960 0.012 0.000 0.260 343 G C 0.383 175.335 174.900 0.087 0.000 1.216 343 G CA 0.048 45.210 45.100 0.103 0.000 0.913 343 G HN 0.389 nan 8.290 nan 0.000 0.535 344 H N -0.829 118.228 119.070 -0.022 0.000 2.357 344 H HA 0.101 4.664 4.556 0.011 0.000 0.301 344 H C 0.045 175.238 175.328 -0.226 0.000 1.082 344 H CA 1.064 57.002 56.048 -0.182 0.000 1.342 344 H CB -0.017 29.514 29.762 -0.386 0.000 1.389 344 H HN 0.204 nan 8.280 nan 0.000 0.511 345 F N 0.645 120.672 119.950 0.128 0.000 2.492 345 F HA 0.166 4.701 4.527 0.013 0.000 0.327 345 F C 1.198 177.037 175.800 0.065 0.000 1.079 345 F CA -1.199 56.842 58.000 0.068 0.000 0.967 345 F CB 1.388 40.479 39.000 0.152 0.000 1.169 345 F HN 0.218 nan 8.300 nan 0.000 0.472 346 D N -0.828 119.731 120.400 0.264 0.000 2.350 346 D HA -0.137 4.510 4.640 0.012 0.000 0.216 346 D C 1.421 177.817 176.300 0.160 0.000 0.968 346 D CA 1.199 55.301 54.000 0.170 0.000 0.894 346 D CB -0.252 40.628 40.800 0.134 0.000 0.909 346 D HN 0.473 nan 8.370 nan 0.000 0.520 347 S N 0.479 116.285 115.700 0.178 0.000 2.547 347 S HA -0.120 4.357 4.470 0.012 0.000 0.235 347 S C 1.606 176.265 174.600 0.098 0.000 0.980 347 S CA 0.183 58.455 58.200 0.119 0.000 0.941 347 S CB -0.219 63.052 63.200 0.118 0.000 0.763 347 S HN 0.277 nan 8.310 nan 0.000 0.532 348 E N 0.802 121.091 120.200 0.149 0.000 2.160 348 E HA -0.043 4.314 4.350 0.012 0.000 0.195 348 E C 0.216 176.880 176.600 0.107 0.000 0.991 348 E CA 0.813 57.293 56.400 0.134 0.000 0.810 348 E CB -0.224 29.562 29.700 0.144 0.000 0.742 348 E HN 0.648 nan 8.360 nan 0.000 0.466 349 I N 1.239 121.868 120.570 0.098 0.000 2.441 349 I HA 0.091 4.268 4.170 0.012 0.000 0.295 349 I C -0.021 176.111 176.117 0.026 0.000 0.994 349 I CA -0.716 60.619 61.300 0.058 0.000 1.144 349 I CB 1.558 39.597 38.000 0.065 0.000 1.314 349 I HN -0.245 nan 8.210 nan 0.000 0.445 350 D N 5.576 125.904 120.400 -0.120 0.000 2.619 350 D HA 0.125 4.772 4.640 0.012 0.000 0.224 350 D C 0.940 177.227 176.300 -0.021 0.000 1.133 350 D CA -0.000 53.851 54.000 -0.248 0.000 1.017 350 D CB 0.657 41.021 40.800 -0.727 0.000 1.077 350 D HN 0.268 nan 8.370 nan 0.000 0.503 351 V N 2.622 122.583 119.914 0.079 0.000 2.358 351 V HA -0.239 3.888 4.120 0.012 0.000 0.246 351 V C 2.589 178.784 176.094 0.168 0.000 1.047 351 V CA 1.828 64.234 62.300 0.176 0.000 1.035 351 V CB -0.710 31.248 31.823 0.226 0.000 0.658 351 V HN 0.571 nan 8.190 nan 0.000 0.452 352 A N 1.048 123.929 122.820 0.102 0.000 1.958 352 A HA -0.278 4.049 4.320 0.012 0.000 0.221 352 A C 2.478 180.091 177.584 0.049 0.000 1.178 352 A CA 2.534 54.606 52.037 0.059 0.000 0.642 352 A CB -0.870 18.165 19.000 0.058 0.000 0.816 352 A HN 0.738 nan 8.150 nan 0.000 0.453 353 S N -0.729 115.007 115.700 0.060 0.000 2.547 353 S HA -0.082 4.395 4.470 0.012 0.000 0.235 353 S C 1.498 176.179 174.600 0.136 0.000 0.980 353 S CA 1.591 59.828 58.200 0.063 0.000 0.941 353 S CB -0.962 62.288 63.200 0.083 0.000 0.763 353 S HN 0.851 nan 8.310 nan 0.000 0.532 354 T N -1.527 113.147 114.554 0.200 0.000 3.086 354 T HA 0.310 4.667 4.350 0.012 0.000 0.250 354 T C 1.572 176.441 174.700 0.282 0.000 1.074 354 T CA -0.516 61.774 62.100 0.316 0.000 0.988 354 T CB -0.076 69.037 68.868 0.407 0.000 0.988 354 T HN 0.145 nan 8.240 nan 0.000 0.530 355 R N 1.905 122.452 120.500 0.078 0.000 2.280 355 R HA 0.002 4.349 4.340 0.012 0.000 0.207 355 R C 2.446 178.656 176.300 -0.151 0.000 1.043 355 R CA 1.015 57.056 56.100 -0.099 0.000 1.006 355 R CB -0.544 29.644 30.300 -0.187 0.000 0.885 355 R HN 0.840 nan 8.270 nan 0.000 0.467 356 Q N -0.853 118.790 119.800 -0.262 0.000 2.364 356 Q HA -0.075 4.272 4.340 0.012 0.000 0.207 356 Q C -0.240 175.547 176.000 -0.354 0.000 0.970 356 Q CA 0.929 56.514 55.803 -0.363 0.000 0.888 356 Q CB -0.164 28.269 28.738 -0.508 0.000 0.951 356 Q HN 0.160 nan 8.270 nan 0.000 0.469 357 Y N 1.774 122.090 120.300 0.028 0.000 2.403 357 Y HA 0.264 4.821 4.550 0.012 0.000 0.323 357 Y C 0.385 176.361 175.900 0.125 0.000 1.226 357 Y CA -1.505 56.602 58.100 0.013 0.000 1.235 357 Y CB 0.743 39.103 38.460 -0.166 0.000 1.248 357 Y HN -0.001 nan 8.280 nan 0.000 0.489 358 Q N 1.134 121.094 119.800 0.268 0.000 2.286 358 Q HA -0.048 4.299 4.340 0.012 0.000 0.290 358 Q C -1.298 174.924 176.000 0.369 0.000 1.049 358 Q CA 0.428 56.372 55.803 0.236 0.000 0.923 358 Q CB 0.469 29.293 28.738 0.143 0.000 1.183 358 Q HN 0.544 nan 8.270 nan 0.000 0.383 359 W N 1.639 122.959 121.300 0.034 0.000 2.570 359 W HA 0.349 5.017 4.660 0.013 0.000 0.337 359 W C -0.099 176.452 176.519 0.054 0.000 1.067 359 W CA -0.643 56.728 57.345 0.044 0.000 1.229 359 W CB 1.224 30.708 29.460 0.040 0.000 1.355 359 W HN 0.502 nan 8.180 nan 0.000 0.555 360 E N 2.606 122.961 120.200 0.258 0.000 2.216 360 E HA 0.124 4.481 4.350 0.012 0.000 0.260 360 E C -0.535 176.165 176.600 0.166 0.000 0.880 360 E CA -0.505 56.011 56.400 0.194 0.000 0.765 360 E CB 0.883 30.681 29.700 0.162 0.000 1.174 360 E HN 0.460 nan 8.360 nan 0.000 0.417 361 N N 4.852 123.644 118.700 0.154 0.000 2.483 361 N HA 0.025 4.772 4.740 0.012 0.000 0.264 361 N C 0.618 176.155 175.510 0.044 0.000 1.197 361 N CA 0.244 53.357 53.050 0.104 0.000 0.927 361 N CB 0.700 39.250 38.487 0.106 0.000 1.065 361 N HN 0.596 nan 8.380 nan 0.000 0.461 362 I N 2.754 123.314 120.570 -0.018 0.000 2.512 362 I HA 0.001 4.178 4.170 0.012 0.000 0.247 362 I C 0.660 176.758 176.117 -0.032 0.000 1.094 362 I CA 0.754 62.021 61.300 -0.054 0.000 1.427 362 I CB 0.052 37.957 38.000 -0.159 0.000 1.149 362 I HN 0.641 nan 8.210 nan 0.000 0.438 363 K N -0.214 120.165 120.400 -0.036 0.000 2.614 363 K HA 0.427 4.754 4.320 0.012 0.000 0.293 363 K C -3.010 173.571 176.600 -0.031 0.000 1.045 363 K CA -1.689 54.584 56.287 -0.023 0.000 0.880 363 K CB 0.845 33.327 32.500 -0.029 0.000 1.552 363 K HN -0.387 nan 8.250 nan 0.000 0.404 364 P HA 0.044 nan 4.420 nan 0.000 0.263 364 P C -1.030 176.199 177.300 -0.119 0.000 1.195 364 P CA 0.660 63.722 63.100 -0.063 0.000 0.762 364 P CB 0.496 32.168 31.700 -0.046 0.000 0.799 365 Q N -0.527 119.169 119.800 -0.173 0.000 2.465 365 Q HA -0.125 4.222 4.340 0.012 0.000 0.248 365 Q C -0.732 175.199 176.000 -0.115 0.000 0.819 365 Q CA 0.960 56.634 55.803 -0.215 0.000 1.219 365 Q CB -2.288 26.270 28.738 -0.299 0.000 1.472 365 Q HN 0.286 nan 8.270 nan 0.000 0.630 366 V N 0.740 120.602 119.914 -0.088 0.000 2.447 366 V HA 0.516 4.643 4.120 0.012 0.000 0.292 366 V C -0.346 175.685 176.094 -0.104 0.000 1.021 366 V CA -0.773 61.466 62.300 -0.103 0.000 0.850 366 V CB 2.044 33.800 31.823 -0.112 0.000 1.005 366 V HN 0.087 nan 8.190 nan 0.000 0.426 367 D N 1.622 121.937 120.400 -0.141 0.000 2.619 367 D HA 0.396 5.043 4.640 0.012 0.000 0.241 367 D C -0.712 175.429 176.300 -0.264 0.000 1.087 367 D CA -0.525 53.380 54.000 -0.159 0.000 0.851 367 D CB 2.322 43.033 40.800 -0.148 0.000 1.474 367 D HN 0.595 nan 8.370 nan 0.000 0.478 368 H N 1.010 119.956 119.070 -0.207 0.000 2.620 368 H HA 0.343 4.906 4.556 0.012 0.000 0.313 368 H C -0.002 175.082 175.328 -0.407 0.000 1.075 368 H CA -0.347 55.559 56.048 -0.237 0.000 1.397 368 H CB 1.147 30.844 29.762 -0.108 0.000 1.446 368 H HN 0.170 nan 8.280 nan 0.000 0.493 369 I N 6.039 126.400 120.570 -0.348 0.000 2.312 369 I HA 0.139 4.316 4.170 0.012 0.000 0.290 369 I C -0.221 175.748 176.117 -0.248 0.000 1.008 369 I CA -0.230 60.760 61.300 -0.518 0.000 1.226 369 I CB 0.898 38.571 38.000 -0.545 0.000 1.371 369 I HN 0.430 nan 8.210 nan 0.000 0.468 370 I N 6.827 127.286 120.570 -0.186 0.000 2.297 370 I HA 0.257 4.434 4.170 0.012 0.000 0.291 370 I C -0.125 175.842 176.117 -0.250 0.000 1.033 370 I CA -0.297 60.931 61.300 -0.120 0.000 1.253 370 I CB 0.367 38.347 38.000 -0.034 0.000 1.396 370 I HN 0.349 nan 8.210 nan 0.000 0.476 371 F N 7.595 127.379 119.950 -0.277 0.000 2.406 371 F HA 0.242 4.776 4.527 0.012 0.000 0.327 371 F C -1.107 174.555 175.800 -0.230 0.000 1.153 371 F CA -1.313 56.414 58.000 -0.455 0.000 1.218 371 F CB 0.191 38.925 39.000 -0.443 0.000 1.215 371 F HN 0.350 nan 8.300 nan 0.000 0.570 372 P HA -0.172 nan 4.420 nan 0.000 0.218 372 P C 0.659 177.984 177.300 0.042 0.000 1.148 372 P CA 1.402 64.540 63.100 0.063 0.000 0.822 372 P CB -0.061 31.715 31.700 0.126 0.000 0.784 373 D N -1.706 118.713 120.400 0.032 0.000 2.363 373 D HA 0.041 4.688 4.640 0.012 0.000 0.226 373 D C 1.434 177.721 176.300 -0.021 0.000 1.020 373 D CA 0.740 54.740 54.000 -0.001 0.000 0.892 373 D CB -1.016 39.770 40.800 -0.023 0.000 0.900 373 D HN 0.248 nan 8.370 nan 0.000 0.531 374 G N 0.086 108.881 108.800 -0.009 0.000 2.176 374 G HA2 -0.300 3.667 3.960 0.012 0.000 0.253 374 G HA3 -0.300 3.667 3.960 0.012 0.000 0.253 374 G C 0.291 175.165 174.900 -0.043 0.000 0.979 374 G CA 0.171 45.248 45.100 -0.038 0.000 0.641 374 G HN 0.543 nan 8.290 nan 0.000 0.530 375 K N 1.305 121.705 120.400 0.001 0.000 2.350 375 K HA 0.417 4.744 4.320 0.012 0.000 0.279 375 K C 0.382 177.087 176.600 0.174 0.000 1.027 375 K CA -0.124 56.208 56.287 0.074 0.000 0.969 375 K CB 0.242 32.721 32.500 -0.034 0.000 0.954 375 K HN 0.501 nan 8.250 nan 0.000 0.474 376 R N 1.944 122.609 120.500 0.275 0.000 2.740 376 R HA 0.515 4.862 4.340 0.012 0.000 0.282 376 R C -0.818 175.464 176.300 -0.029 0.000 0.969 376 R CA -1.091 55.016 56.100 0.012 0.000 0.918 376 R CB 1.957 32.038 30.300 -0.364 0.000 1.175 376 R HN 0.248 nan 8.270 nan 0.000 0.464 377 V N 3.486 123.423 119.914 0.039 0.000 2.555 377 V HA 0.424 4.551 4.120 0.012 0.000 0.302 377 V C -0.112 175.995 176.094 0.021 0.000 1.038 377 V CA -0.778 61.526 62.300 0.006 0.000 0.887 377 V CB 2.081 33.918 31.823 0.023 0.000 0.991 377 V HN 0.584 nan 8.190 nan 0.000 0.434 378 I N 5.365 125.922 120.570 -0.022 0.000 2.297 378 I HA 0.314 4.491 4.170 0.012 0.000 0.291 378 I C -0.523 175.523 176.117 -0.117 0.000 1.033 378 I CA -0.266 60.972 61.300 -0.103 0.000 1.253 378 I CB 1.151 39.067 38.000 -0.141 0.000 1.396 378 I HN 0.363 nan 8.210 nan 0.000 0.476 379 L N 8.363 129.480 121.223 -0.177 0.000 2.295 379 L HA 0.545 4.892 4.340 0.012 0.000 0.285 379 L C -0.777 176.033 176.870 -0.100 0.000 1.035 379 L CA -0.177 54.579 54.840 -0.140 0.000 0.806 379 L CB 1.157 43.086 42.059 -0.217 0.000 1.214 379 L HN 0.414 nan 8.230 nan 0.000 0.426 380 L N 6.342 127.541 121.223 -0.041 0.000 2.295 380 L HA 0.557 4.904 4.340 0.012 0.000 0.285 380 L C 1.106 177.983 176.870 0.011 0.000 1.035 380 L CA -0.605 54.218 54.840 -0.029 0.000 0.806 380 L CB 1.437 43.484 42.059 -0.020 0.000 1.214 380 L HN 0.932 nan 8.230 nan 0.000 0.426 381 A N 2.550 125.360 122.820 -0.018 0.000 2.799 381 A HA -0.249 4.078 4.320 0.012 0.000 0.287 381 A C 0.867 178.557 177.584 0.177 0.000 1.484 381 A CA 1.265 53.296 52.037 -0.011 0.000 0.813 381 A CB -1.954 17.056 19.000 0.018 0.000 1.009 381 A HN 0.999 nan 8.150 nan 0.000 0.545 382 E N -3.547 116.773 120.200 0.200 0.000 2.539 382 E HA -0.232 4.125 4.350 0.012 0.000 0.253 382 E C 1.349 178.099 176.600 0.250 0.000 1.145 382 E CA 1.327 57.918 56.400 0.318 0.000 0.738 382 E CB -1.891 28.057 29.700 0.414 0.000 1.308 382 E HN 2.487 nan 8.360 nan 0.000 0.409 383 G N -0.529 108.376 108.800 0.176 0.000 2.205 383 G HA2 -0.380 3.587 3.960 0.012 0.000 0.261 383 G HA3 -0.380 3.587 3.960 0.012 0.000 0.261 383 G C 0.410 175.394 174.900 0.141 0.000 0.980 383 G CA 0.576 45.762 45.100 0.142 0.000 0.632 383 G HN 0.230 nan 8.290 nan 0.000 0.533 384 R N -0.217 120.391 120.500 0.179 0.000 2.637 384 R HA 0.586 4.933 4.340 0.012 0.000 0.269 384 R C 0.831 177.193 176.300 0.103 0.000 1.089 384 R CA -0.624 55.567 56.100 0.151 0.000 1.177 384 R CB 0.041 30.483 30.300 0.237 0.000 1.091 384 R HN 0.258 nan 8.270 nan 0.000 0.540 385 L N 1.003 122.252 121.223 0.043 0.000 2.628 385 L HA -0.052 4.295 4.340 0.012 0.000 0.274 385 L C 1.454 178.333 176.870 0.017 0.000 1.209 385 L CA 0.512 55.357 54.840 0.008 0.000 0.930 385 L CB -0.445 41.579 42.059 -0.059 0.000 1.183 385 L HN 0.445 nan 8.230 nan 0.000 0.492 386 V N 3.635 123.564 119.914 0.025 0.000 2.667 386 V HA -0.178 3.949 4.120 0.012 0.000 0.252 386 V C 2.104 178.202 176.094 0.007 0.000 1.065 386 V CA 1.843 64.156 62.300 0.022 0.000 1.083 386 V CB -0.432 31.406 31.823 0.026 0.000 0.692 386 V HN 1.156 nan 8.190 nan 0.000 0.468 387 N N 0.470 119.170 118.700 -0.000 0.000 2.216 387 N HA -0.129 4.618 4.740 0.012 0.000 0.183 387 N C 1.649 177.143 175.510 -0.027 0.000 1.017 387 N CA 1.882 54.935 53.050 0.004 0.000 0.861 387 N CB -0.653 37.858 38.487 0.039 0.000 0.986 387 N HN 0.500 nan 8.380 nan 0.000 0.428 388 L N -0.309 120.867 121.223 -0.079 0.000 2.249 388 L HA 0.232 4.580 4.340 0.012 0.000 0.207 388 L C 2.486 179.348 176.870 -0.015 0.000 1.090 388 L CA 0.867 55.645 54.840 -0.102 0.000 0.802 388 L CB -0.364 41.528 42.059 -0.279 0.000 0.947 388 L HN 0.312 nan 8.230 nan 0.000 0.453 389 G N -1.371 107.438 108.800 0.015 0.000 2.408 389 G HA2 -0.158 3.809 3.960 0.012 0.000 0.215 389 G HA3 -0.158 3.809 3.960 0.012 0.000 0.215 389 G C 1.287 176.184 174.900 -0.005 0.000 1.156 389 G CA 0.784 45.916 45.100 0.054 0.000 0.793 389 G HN 0.422 nan 8.290 nan 0.000 0.535 390 C N -0.291 119.004 119.300 -0.008 0.000 3.228 390 C HA 0.774 5.241 4.460 0.012 0.000 0.290 390 C C 1.559 176.552 174.990 0.005 0.000 1.301 390 C CA -0.081 58.927 59.018 -0.017 0.000 1.703 390 C CB -0.516 27.210 27.740 -0.024 0.000 2.141 390 C HN 0.599 nan 8.230 nan 0.000 0.656 391 A N 1.005 123.835 122.820 0.016 0.000 3.955 391 A HA 0.648 4.975 4.320 0.012 0.000 0.175 391 A C 0.769 178.375 177.584 0.038 0.000 0.682 391 A CA 0.818 52.874 52.037 0.031 0.000 0.834 391 A CB -0.409 18.610 19.000 0.032 0.000 1.657 391 A HN 0.312 nan 8.150 nan 0.000 0.820 392 T N -2.685 111.893 114.554 0.040 0.000 3.231 392 T HA 0.526 4.883 4.350 0.012 0.000 0.292 392 T C 1.024 175.731 174.700 0.012 0.000 1.001 392 T CA 1.217 63.340 62.100 0.039 0.000 0.920 392 T CB -0.418 68.490 68.868 0.066 0.000 1.140 392 T HN 2.554 nan 8.240 nan 0.000 0.525 393 G N 1.815 110.608 108.800 -0.011 0.000 2.645 393 G HA2 -0.201 3.766 3.960 0.012 0.000 0.246 393 G HA3 -0.201 3.766 3.960 0.012 0.000 0.246 393 G C -0.470 174.477 174.900 0.078 0.000 1.322 393 G CA -0.381 44.683 45.100 -0.060 0.000 0.898 393 G HN 0.850 nan 8.290 nan 0.000 0.573 394 H N 1.330 120.395 119.070 -0.009 0.000 2.679 394 H HA 0.378 4.943 4.556 0.015 0.000 0.369 394 H C -1.843 173.493 175.328 0.014 0.000 1.178 394 H CA -0.735 55.316 56.048 0.005 0.000 1.419 394 H CB 0.478 30.234 29.762 -0.011 0.000 1.458 394 H HN 0.383 nan 8.280 nan 0.000 0.605 395 P HA 0.049 nan 4.420 nan 0.000 0.276 395 P C 0.323 177.692 177.300 0.116 0.000 1.244 395 P CA -0.329 62.847 63.100 0.127 0.000 0.801 395 P CB 0.952 32.724 31.700 0.120 0.000 1.006 396 S N 0.333 116.097 115.700 0.106 0.000 2.389 396 S HA -0.242 4.235 4.470 0.012 0.000 0.231 396 S C 1.516 176.182 174.600 0.109 0.000 1.052 396 S CA 1.498 59.753 58.200 0.092 0.000 1.053 396 S CB -1.126 62.137 63.200 0.104 0.000 0.886 396 S HN 0.537 nan 8.310 nan 0.000 0.456 397 F N 1.640 121.608 119.950 0.030 0.000 2.075 397 F HA -0.098 4.436 4.527 0.011 0.000 0.297 397 F C 2.417 178.219 175.800 0.003 0.000 1.113 397 F CA 1.371 59.396 58.000 0.042 0.000 1.218 397 F CB -0.671 38.354 39.000 0.042 0.000 0.984 397 F HN 0.052 nan 8.300 nan 0.000 0.472 398 V N 0.689 120.637 119.914 0.055 0.000 2.515 398 V HA -0.239 3.888 4.120 0.012 0.000 0.250 398 V C 2.156 178.131 176.094 -0.198 0.000 1.058 398 V CA 1.578 63.833 62.300 -0.075 0.000 1.064 398 V CB -0.295 31.585 31.823 0.096 0.000 0.675 398 V HN 0.356 nan 8.190 nan 0.000 0.461 399 M N -0.482 119.008 119.600 -0.183 0.000 2.296 399 M HA -0.080 4.407 4.480 0.012 0.000 0.265 399 M C 2.439 178.449 176.300 -0.483 0.000 1.064 399 M CA 1.850 56.901 55.300 -0.414 0.000 1.109 399 M CB -1.587 30.730 32.600 -0.471 0.000 1.396 399 M HN 0.512 nan 8.290 nan 0.000 0.430 400 S N 0.893 116.433 115.700 -0.266 0.000 2.383 400 S HA -0.159 4.318 4.470 0.012 0.000 0.229 400 S C 1.685 176.199 174.600 -0.143 0.000 1.030 400 S CA 1.528 59.675 58.200 -0.089 0.000 1.002 400 S CB -0.115 63.122 63.200 0.061 0.000 0.829 400 S HN 0.446 nan 8.310 nan 0.000 0.467 401 N N 1.391 119.818 118.700 -0.455 0.000 2.043 401 N HA -0.044 4.703 4.740 0.012 0.000 0.193 401 N C 1.971 177.353 175.510 -0.212 0.000 1.037 401 N CA 1.870 54.638 53.050 -0.471 0.000 0.851 401 N CB -0.804 37.349 38.487 -0.557 0.000 1.027 401 N HN 0.387 nan 8.380 nan 0.000 0.422 402 S N 0.114 115.690 115.700 -0.206 0.000 2.368 402 S HA -0.027 4.450 4.470 0.012 0.000 0.225 402 S C 1.521 176.202 174.600 0.135 0.000 1.030 402 S CA 0.794 58.949 58.200 -0.077 0.000 0.999 402 S CB -0.300 62.814 63.200 -0.143 0.000 0.844 402 S HN 0.237 nan 8.310 nan 0.000 0.459 403 F N 2.039 121.979 119.950 -0.017 0.000 2.512 403 F HA 0.110 4.645 4.527 0.015 0.000 0.296 403 F C 2.573 178.361 175.800 -0.021 0.000 1.110 403 F CA 0.073 58.069 58.000 -0.006 0.000 1.446 403 F CB -1.797 37.203 39.000 -0.001 0.000 1.092 403 F HN 0.129 nan 8.300 nan 0.000 0.554 404 T N -0.029 114.619 114.554 0.157 0.000 2.777 404 T HA -0.156 4.201 4.350 0.012 0.000 0.266 404 T C 1.956 176.669 174.700 0.022 0.000 1.040 404 T CA 1.253 63.401 62.100 0.080 0.000 1.141 404 T CB -0.234 68.694 68.868 0.099 0.000 0.868 404 T HN 0.208 nan 8.240 nan 0.000 0.444 405 N N 1.068 119.771 118.700 0.005 0.000 2.069 405 N HA -0.110 4.637 4.740 0.012 0.000 0.191 405 N C 2.111 177.592 175.510 -0.049 0.000 1.031 405 N CA 1.046 54.068 53.050 -0.046 0.000 0.852 405 N CB -0.225 38.236 38.487 -0.043 0.000 1.018 405 N HN 0.379 nan 8.380 nan 0.000 0.423 406 Q N 0.458 120.280 119.800 0.037 0.000 2.061 406 Q HA -0.082 4.265 4.340 0.012 0.000 0.204 406 Q C 1.999 177.978 176.000 -0.035 0.000 0.984 406 Q CA 1.356 57.174 55.803 0.025 0.000 0.846 406 Q CB -0.838 27.955 28.738 0.092 0.000 0.902 406 Q HN 0.428 nan 8.270 nan 0.000 0.421 407 T N 1.891 116.427 114.554 -0.030 0.000 2.746 407 T HA -0.101 4.256 4.350 0.012 0.000 0.267 407 T C 2.082 176.698 174.700 -0.140 0.000 1.039 407 T CA 0.914 62.968 62.100 -0.077 0.000 1.142 407 T CB -0.229 68.600 68.868 -0.064 0.000 0.866 407 T HN 0.170 nan 8.240 nan 0.000 0.444 408 L N 0.622 121.756 121.223 -0.148 0.000 2.093 408 L HA -0.036 4.312 4.340 0.012 0.000 0.208 408 L C 3.044 179.766 176.870 -0.246 0.000 1.085 408 L CA 1.020 55.740 54.840 -0.200 0.000 0.755 408 L CB -0.662 41.300 42.059 -0.161 0.000 0.904 408 L HN 0.243 nan 8.230 nan 0.000 0.435 409 A N -0.653 121.988 122.820 -0.297 0.000 1.877 409 A HA -0.227 4.100 4.320 0.012 0.000 0.216 409 A C 2.275 179.798 177.584 -0.103 0.000 1.186 409 A CA 1.364 53.153 52.037 -0.413 0.000 0.620 409 A CB -0.403 18.388 19.000 -0.348 0.000 0.822 409 A HN 0.375 nan 8.150 nan 0.000 0.443 410 Q N -0.393 119.367 119.800 -0.067 0.000 2.084 410 Q HA -0.122 4.225 4.340 0.012 0.000 0.202 410 Q C 2.190 178.195 176.000 0.009 0.000 0.978 410 Q CA 1.482 57.275 55.803 -0.016 0.000 0.844 410 Q CB -0.404 28.305 28.738 -0.048 0.000 0.898 410 Q HN 0.780 nan 8.270 nan 0.000 0.426 411 I N 0.609 121.140 120.570 -0.065 0.000 2.179 411 I HA -0.284 3.893 4.170 0.012 0.000 0.242 411 I C 2.469 178.606 176.117 0.033 0.000 1.088 411 I CA 1.328 62.596 61.300 -0.054 0.000 1.357 411 I CB -0.208 37.637 38.000 -0.259 0.000 1.051 411 I HN 0.183 nan 8.210 nan 0.000 0.409 412 E N 1.432 121.635 120.200 0.005 0.000 2.051 412 E HA -0.186 4.171 4.350 0.012 0.000 0.192 412 E C 2.164 178.829 176.600 0.108 0.000 0.991 412 E CA 1.505 57.955 56.400 0.084 0.000 0.799 412 E CB -0.297 29.455 29.700 0.087 0.000 0.748 412 E HN 0.387 nan 8.360 nan 0.000 0.449 413 L N -0.336 120.951 121.223 0.106 0.000 2.093 413 L HA -0.084 4.263 4.340 0.012 0.000 0.208 413 L C 2.302 179.211 176.870 0.066 0.000 1.085 413 L CA 0.976 55.820 54.840 0.007 0.000 0.755 413 L CB -0.409 41.647 42.059 -0.005 0.000 0.904 413 L HN 0.219 nan 8.230 nan 0.000 0.435 414 F N 1.055 120.989 119.950 -0.026 0.000 2.206 414 F HA -0.199 4.335 4.527 0.012 0.000 0.298 414 F C 2.672 178.469 175.800 -0.005 0.000 1.090 414 F CA 1.853 59.836 58.000 -0.028 0.000 1.323 414 F CB -0.312 38.665 39.000 -0.038 0.000 1.028 414 F HN 0.098 nan 8.300 nan 0.000 0.492 415 T N -2.650 111.889 114.554 -0.024 0.000 3.035 415 T HA 0.098 4.455 4.350 0.012 0.000 0.259 415 T C 1.718 176.381 174.700 -0.063 0.000 1.078 415 T CA 0.560 62.602 62.100 -0.097 0.000 1.132 415 T CB -0.152 68.743 68.868 0.045 0.000 0.900 415 T HN 0.300 nan 8.240 nan 0.000 0.480 416 R N -0.283 120.229 120.500 0.019 0.000 2.569 416 R HA 0.329 4.676 4.340 0.012 0.000 0.422 416 R C 2.037 178.438 176.300 0.169 0.000 0.980 416 R CA 0.132 56.286 56.100 0.091 0.000 1.164 416 R CB 0.413 30.820 30.300 0.179 0.000 1.520 416 R HN 0.425 nan 8.270 nan 0.000 0.567 417 G N 0.059 108.904 108.800 0.074 0.000 2.448 417 G HA2 -0.219 3.748 3.960 0.012 0.000 0.219 417 G HA3 -0.219 3.748 3.960 0.012 0.000 0.219 417 G C 1.327 176.308 174.900 0.136 0.000 1.127 417 G CA 0.970 46.125 45.100 0.091 0.000 0.766 417 G HN 0.399 nan 8.290 nan 0.000 0.552 418 G N 0.448 109.282 108.800 0.057 0.000 2.470 418 G HA2 -0.091 3.876 3.960 0.012 0.000 0.220 418 G HA3 -0.091 3.876 3.960 0.012 0.000 0.220 418 G C 1.499 176.412 174.900 0.021 0.000 1.121 418 G CA 0.850 45.965 45.100 0.026 0.000 0.766 418 G HN 0.547 nan 8.290 nan 0.000 0.553 419 E N -1.118 119.090 120.200 0.014 0.000 2.435 419 E HA 0.107 4.464 4.350 0.012 0.000 0.195 419 E C -0.317 176.134 176.600 -0.249 0.000 1.029 419 E CA -0.171 56.155 56.400 -0.123 0.000 0.865 419 E CB 0.117 29.691 29.700 -0.210 0.000 0.833 419 E HN 0.577 nan 8.360 nan 0.000 0.510 420 Y N 0.193 120.419 120.300 -0.125 0.000 2.376 420 Y HA 0.480 5.037 4.550 0.012 0.000 0.325 420 Y C 0.539 176.449 175.900 0.016 0.000 1.199 420 Y CA -1.168 56.830 58.100 -0.171 0.000 1.206 420 Y CB 1.060 39.266 38.460 -0.423 0.000 1.229 420 Y HN -0.133 nan 8.280 nan 0.000 0.480 421 A N 1.313 124.321 122.820 0.314 0.000 2.240 421 A HA 0.321 4.648 4.320 0.012 0.000 0.292 421 A C -0.183 177.545 177.584 0.240 0.000 1.121 421 A CA -0.919 51.252 52.037 0.224 0.000 0.851 421 A CB 0.156 19.266 19.000 0.184 0.000 1.167 421 A HN 0.795 nan 8.150 nan 0.000 0.503 422 N N 1.294 120.068 118.700 0.123 0.000 3.050 422 N HA 0.222 4.969 4.740 0.012 0.000 0.289 422 N C -0.637 174.895 175.510 0.036 0.000 1.209 422 N CA 0.424 53.521 53.050 0.080 0.000 1.154 422 N CB -0.015 38.474 38.487 0.002 0.000 1.444 422 N HN 0.446 nan 8.380 nan 0.000 0.529 423 K N -0.698 119.743 120.400 0.067 0.000 2.466 423 K HA 0.478 4.805 4.320 0.012 0.000 0.260 423 K C -0.730 175.767 176.600 -0.172 0.000 1.011 423 K CA -0.866 55.358 56.287 -0.105 0.000 0.871 423 K CB 2.065 34.412 32.500 -0.255 0.000 1.404 423 K HN -0.160 nan 8.250 nan 0.000 0.450 424 V N 2.551 122.320 119.914 -0.242 0.000 2.408 424 V HA 0.228 4.355 4.120 0.012 0.000 0.267 424 V C -0.902 175.022 176.094 -0.283 0.000 1.047 424 V CA -0.251 61.911 62.300 -0.230 0.000 0.937 424 V CB -0.498 31.096 31.823 -0.380 0.000 0.999 424 V HN 0.512 nan 8.190 nan 0.000 0.472 425 Y N 3.226 123.486 120.300 -0.067 0.000 2.567 425 Y HA 0.708 5.265 4.550 0.011 0.000 0.333 425 Y C 0.320 176.376 175.900 0.260 0.000 1.106 425 Y CA -0.964 57.159 58.100 0.039 0.000 1.157 425 Y CB 1.993 40.340 38.460 -0.187 0.000 1.277 425 Y HN 0.516 nan 8.280 nan 0.000 0.490 426 V N -0.002 120.225 119.914 0.523 0.000 2.667 426 V HA 0.555 4.682 4.120 0.012 0.000 0.308 426 V C -0.379 176.003 176.094 0.481 0.000 1.048 426 V CA -1.455 61.122 62.300 0.461 0.000 0.928 426 V CB 1.352 33.354 31.823 0.297 0.000 1.004 426 V HN 0.652 nan 8.190 nan 0.000 0.444 427 L N 3.938 125.290 121.223 0.215 0.000 2.483 427 L HA 0.291 4.638 4.340 0.012 0.000 0.276 427 L C -1.763 175.156 176.870 0.082 0.000 1.213 427 L CA -1.083 53.770 54.840 0.021 0.000 0.843 427 L CB 0.250 42.186 42.059 -0.205 0.000 1.107 427 L HN 0.556 nan 8.230 nan 0.000 0.487 428 P HA 0.042 nan 4.420 nan 0.000 0.272 428 P C 0.004 177.275 177.300 -0.050 0.000 1.223 428 P CA -0.452 62.672 63.100 0.040 0.000 0.784 428 P CB 0.766 32.500 31.700 0.057 0.000 0.923 429 K N 1.489 121.924 120.400 0.059 0.000 2.103 429 K HA -0.244 4.083 4.320 0.012 0.000 0.207 429 K C 1.973 178.593 176.600 0.033 0.000 1.048 429 K CA 1.885 58.217 56.287 0.075 0.000 0.930 429 K CB -0.414 32.169 32.500 0.139 0.000 0.716 429 K HN 0.656 nan 8.250 nan 0.000 0.444 430 H N -0.833 118.257 119.070 0.034 0.000 2.423 430 H HA -0.048 4.515 4.556 0.012 0.000 0.297 430 H C 1.792 177.135 175.328 0.025 0.000 1.075 430 H CA 1.352 57.405 56.048 0.008 0.000 1.342 430 H CB -0.286 29.468 29.762 -0.014 0.000 1.395 430 H HN 0.137 nan 8.280 nan 0.000 0.530 431 L N 0.092 120.979 121.223 -0.559 0.000 2.131 431 L HA -0.097 4.250 4.340 0.012 0.000 0.206 431 L C 2.183 178.971 176.870 -0.137 0.000 1.087 431 L CA 1.134 55.784 54.840 -0.317 0.000 0.767 431 L CB -0.322 41.520 42.059 -0.362 0.000 0.917 431 L HN 0.342 nan 8.230 nan 0.000 0.441 432 D N 0.462 120.794 120.400 -0.112 0.000 2.123 432 D HA -0.201 4.446 4.640 0.012 0.000 0.196 432 D C 2.022 178.293 176.300 -0.049 0.000 0.992 432 D CA 1.312 55.267 54.000 -0.075 0.000 0.833 432 D CB 0.196 40.971 40.800 -0.042 0.000 0.954 432 D HN 0.349 nan 8.370 nan 0.000 0.455 433 E N 0.201 120.409 120.200 0.012 0.000 2.106 433 E HA -0.171 4.186 4.350 0.012 0.000 0.192 433 E C 2.060 178.697 176.600 0.062 0.000 0.984 433 E CA 0.693 57.138 56.400 0.075 0.000 0.806 433 E CB 0.027 29.826 29.700 0.166 0.000 0.750 433 E HN 0.187 nan 8.360 nan 0.000 0.458 434 K N 0.999 121.429 120.400 0.049 0.000 2.063 434 K HA -0.168 4.159 4.320 0.012 0.000 0.208 434 K C 2.068 178.690 176.600 0.036 0.000 1.048 434 K CA 1.187 57.506 56.287 0.055 0.000 0.928 434 K CB -0.044 32.491 32.500 0.058 0.000 0.713 434 K HN -0.059 nan 8.250 nan 0.000 0.442 435 V N 1.412 121.327 119.914 0.002 0.000 2.252 435 V HA -0.328 3.800 4.120 0.012 0.000 0.249 435 V C 2.480 178.605 176.094 0.052 0.000 1.056 435 V CA 2.159 64.465 62.300 0.009 0.000 1.022 435 V CB -0.968 30.808 31.823 -0.079 0.000 0.641 435 V HN 0.565 nan 8.190 nan 0.000 0.445 436 A N -0.231 122.549 122.820 -0.067 0.000 1.892 436 A HA -0.320 4.008 4.320 0.012 0.000 0.218 436 A C 2.405 180.023 177.584 0.057 0.000 1.188 436 A CA 2.426 54.410 52.037 -0.088 0.000 0.631 436 A CB -0.651 18.284 19.000 -0.107 0.000 0.822 436 A HN 0.510 nan 8.150 nan 0.000 0.447 437 R N -0.423 120.116 120.500 0.066 0.000 2.081 437 R HA -0.051 4.296 4.340 0.012 0.000 0.235 437 R C 1.946 178.277 176.300 0.050 0.000 1.131 437 R CA 1.450 57.593 56.100 0.071 0.000 0.960 437 R CB -0.428 29.919 30.300 0.079 0.000 0.856 437 R HN 0.541 nan 8.270 nan 0.000 0.436 438 L N -0.367 120.872 121.223 0.026 0.000 2.261 438 L HA -0.186 4.161 4.340 0.012 0.000 0.216 438 L C 1.410 178.140 176.870 -0.233 0.000 1.114 438 L CA 1.263 56.043 54.840 -0.101 0.000 0.777 438 L CB -0.312 41.648 42.059 -0.165 0.000 0.910 438 L HN 0.352 nan 8.230 nan 0.000 0.440 439 H N -1.592 117.459 119.070 -0.032 0.000 2.551 439 H HA 0.110 4.674 4.556 0.012 0.000 0.271 439 H C 1.968 177.375 175.328 0.130 0.000 0.984 439 H CA 0.090 56.142 56.048 0.006 0.000 1.164 439 H CB 0.287 29.954 29.762 -0.159 0.000 1.437 439 H HN 0.171 nan 8.280 nan 0.000 0.550 440 L N -0.300 121.013 121.223 0.149 0.000 2.072 440 L HA -0.073 4.274 4.340 0.012 0.000 0.205 440 L C 2.557 179.485 176.870 0.096 0.000 1.079 440 L CA 1.043 55.958 54.840 0.126 0.000 0.752 440 L CB -0.401 41.707 42.059 0.083 0.000 0.906 440 L HN 0.351 nan 8.230 nan 0.000 0.436 441 A N 0.516 123.375 122.820 0.066 0.000 1.902 441 A HA -0.254 4.073 4.320 0.012 0.000 0.217 441 A C 2.322 179.936 177.584 0.051 0.000 1.181 441 A CA 1.843 53.905 52.037 0.043 0.000 0.623 441 A CB -0.500 18.513 19.000 0.022 0.000 0.818 441 A HN 0.338 nan 8.150 nan 0.000 0.443 442 R N 1.100 121.652 120.500 0.087 0.000 2.127 442 R HA -0.091 4.256 4.340 0.012 0.000 0.238 442 R C 1.448 177.766 176.300 0.031 0.000 1.134 442 R CA 2.127 58.280 56.100 0.088 0.000 0.975 442 R CB -0.773 29.649 30.300 0.204 0.000 0.865 442 R HN 0.689 nan 8.270 nan 0.000 0.447 443 I N -3.529 117.065 120.570 0.040 0.000 3.904 443 I HA 0.487 4.664 4.170 0.012 0.000 0.333 443 I C 0.708 176.818 176.117 -0.012 0.000 1.361 443 I CA 0.207 61.485 61.300 -0.037 0.000 1.116 443 I CB 0.199 38.145 38.000 -0.091 0.000 1.028 443 I HN 0.244 nan 8.210 nan 0.000 0.398 444 G N 1.912 110.718 108.800 0.010 0.000 2.179 444 G HA2 -0.239 3.728 3.960 0.012 0.000 0.257 444 G HA3 -0.239 3.728 3.960 0.012 0.000 0.257 444 G C 0.329 175.237 174.900 0.013 0.000 1.010 444 G CA 0.126 45.230 45.100 0.007 0.000 0.736 444 G HN 0.915 nan 8.290 nan 0.000 0.513 445 A N -0.092 122.744 122.820 0.027 0.000 2.320 445 A HA 0.678 5.005 4.320 0.012 0.000 0.287 445 A C 0.384 177.984 177.584 0.028 0.000 1.181 445 A CA -0.141 51.914 52.037 0.030 0.000 0.831 445 A CB 0.525 19.556 19.000 0.051 0.000 1.102 445 A HN 0.313 nan 8.150 nan 0.000 0.513 446 Q N 1.648 121.459 119.800 0.018 0.000 2.340 446 Q HA 0.345 4.693 4.340 0.012 0.000 0.259 446 Q C -1.037 174.969 176.000 0.010 0.000 0.964 446 Q CA -0.563 55.248 55.803 0.014 0.000 0.900 446 Q CB 1.760 30.502 28.738 0.008 0.000 1.228 446 Q HN 0.666 nan 8.270 nan 0.000 0.449 447 L N 1.791 123.021 121.223 0.012 0.000 2.349 447 L HA 0.270 4.617 4.340 0.012 0.000 0.275 447 L C -0.106 176.758 176.870 -0.011 0.000 1.115 447 L CA 0.423 55.262 54.840 -0.002 0.000 0.820 447 L CB 1.145 43.209 42.059 0.008 0.000 1.135 447 L HN 0.456 nan 8.230 nan 0.000 0.445 448 S N 3.065 118.746 115.700 -0.031 0.000 2.693 448 S HA 0.466 4.943 4.470 0.012 0.000 0.276 448 S C -0.586 173.989 174.600 -0.041 0.000 1.192 448 S CA -0.619 57.562 58.200 -0.030 0.000 0.994 448 S CB 1.205 64.385 63.200 -0.034 0.000 1.012 448 S HN 0.662 nan 8.310 nan 0.000 0.550 449 E N 0.924 121.113 120.200 -0.019 0.000 2.234 449 E HA 0.390 4.747 4.350 0.012 0.000 0.266 449 E C -1.169 175.436 176.600 0.009 0.000 0.877 449 E CA -0.584 55.818 56.400 0.003 0.000 0.758 449 E CB 0.814 30.531 29.700 0.029 0.000 1.170 449 E HN 0.472 nan 8.360 nan 0.000 0.415 450 L N 3.347 124.587 121.223 0.028 0.000 2.490 450 L HA 0.062 4.409 4.340 0.012 0.000 0.274 450 L C 0.733 177.631 176.870 0.047 0.000 1.201 450 L CA 0.056 54.924 54.840 0.045 0.000 0.869 450 L CB 0.511 42.629 42.059 0.098 0.000 1.123 450 L HN 0.623 nan 8.230 nan 0.000 0.484 451 S N 0.934 116.654 115.700 0.034 0.000 2.624 451 S HA 0.085 4.562 4.470 0.012 0.000 0.263 451 S C 0.690 175.317 174.600 0.044 0.000 1.287 451 S CA -0.829 57.390 58.200 0.031 0.000 0.990 451 S CB 1.079 64.289 63.200 0.016 0.000 0.950 451 S HN 0.595 nan 8.310 nan 0.000 0.561 452 D N 0.883 121.306 120.400 0.039 0.000 2.123 452 D HA -0.111 4.536 4.640 0.012 0.000 0.196 452 D C 1.336 177.667 176.300 0.052 0.000 0.992 452 D CA 1.459 55.486 54.000 0.043 0.000 0.833 452 D CB -0.413 40.407 40.800 0.033 0.000 0.954 452 D HN 0.597 nan 8.370 nan 0.000 0.455 453 D N 0.476 120.903 120.400 0.044 0.000 2.117 453 D HA -0.103 4.544 4.640 0.012 0.000 0.198 453 D C 2.176 178.530 176.300 0.089 0.000 0.982 453 D CA 0.691 54.724 54.000 0.055 0.000 0.828 453 D CB -0.209 40.605 40.800 0.023 0.000 0.967 453 D HN 0.333 nan 8.370 nan 0.000 0.464 454 Q N 0.355 120.194 119.800 0.067 0.000 2.050 454 Q HA -0.088 4.259 4.340 0.012 0.000 0.202 454 Q C 2.247 178.330 176.000 0.138 0.000 0.980 454 Q CA 1.437 57.297 55.803 0.095 0.000 0.840 454 Q CB -0.128 28.640 28.738 0.051 0.000 0.898 454 Q HN 0.209 nan 8.270 nan 0.000 0.424 455 A N 1.183 124.069 122.820 0.109 0.000 1.883 455 A HA -0.200 4.127 4.320 0.012 0.000 0.217 455 A C 2.313 179.958 177.584 0.102 0.000 1.186 455 A CA 1.817 53.922 52.037 0.112 0.000 0.624 455 A CB -0.959 18.099 19.000 0.096 0.000 0.822 455 A HN 0.424 nan 8.150 nan 0.000 0.444 456 A N -1.804 121.074 122.820 0.097 0.000 1.902 456 A HA -0.138 4.189 4.320 0.012 0.000 0.217 456 A C 2.154 179.804 177.584 0.110 0.000 1.181 456 A CA 1.709 53.798 52.037 0.086 0.000 0.623 456 A CB -0.821 18.226 19.000 0.079 0.000 0.818 456 A HN 0.730 nan 8.150 nan 0.000 0.443 457 Y N 0.998 121.312 120.300 0.023 0.000 2.224 457 Y HA -0.137 4.420 4.550 0.011 0.000 0.289 457 Y C 1.802 177.716 175.900 0.023 0.000 1.146 457 Y CA 1.937 60.049 58.100 0.021 0.000 1.182 457 Y CB -0.086 38.385 38.460 0.018 0.000 0.983 457 Y HN 0.432 nan 8.280 nan 0.000 0.524 458 I N -3.361 117.261 120.570 0.088 0.000 3.956 458 I HA 0.471 4.648 4.170 0.012 0.000 0.333 458 I C 1.264 177.382 176.117 0.001 0.000 1.302 458 I CA 0.459 61.765 61.300 0.009 0.000 1.122 458 I CB -0.053 37.999 38.000 0.086 0.000 1.013 458 I HN 0.139 nan 8.210 nan 0.000 0.405 459 G N 2.483 111.292 108.800 0.014 0.000 2.298 459 G HA2 -0.144 3.823 3.960 0.012 0.000 0.287 459 G HA3 -0.144 3.823 3.960 0.012 0.000 0.287 459 G C -0.065 174.848 174.900 0.021 0.000 1.075 459 G CA 0.319 45.424 45.100 0.008 0.000 0.960 459 G HN 1.007 nan 8.290 nan 0.000 0.502 460 V N -3.221 116.720 119.914 0.045 0.000 3.078 460 V HA 0.937 5.064 4.120 0.012 0.000 0.311 460 V C 0.474 176.591 176.094 0.037 0.000 1.138 460 V CA -0.196 62.126 62.300 0.036 0.000 1.007 460 V CB 1.665 33.541 31.823 0.087 0.000 1.045 460 V HN 1.403 nan 8.190 nan 0.000 0.432 461 S N 1.072 116.763 115.700 -0.016 0.000 2.585 461 S HA 0.310 4.787 4.470 0.012 0.000 0.273 461 S C 0.978 175.600 174.600 0.036 0.000 1.339 461 S CA 0.059 58.251 58.200 -0.013 0.000 1.028 461 S CB 0.887 64.047 63.200 -0.066 0.000 0.906 461 S HN 0.870 nan 8.310 nan 0.000 0.528 462 K N 2.426 122.874 120.400 0.080 0.000 2.147 462 K HA -0.089 4.238 4.320 0.012 0.000 0.205 462 K C 1.894 178.605 176.600 0.186 0.000 1.049 462 K CA 1.425 57.810 56.287 0.163 0.000 0.936 462 K CB -0.329 32.236 32.500 0.107 0.000 0.722 462 K HN 0.700 nan 8.250 nan 0.000 0.446 463 A N 1.017 123.855 122.820 0.030 0.000 2.208 463 A HA 0.241 4.568 4.320 0.012 0.000 0.209 463 A C 0.902 178.317 177.584 -0.282 0.000 1.161 463 A CA 0.774 52.802 52.037 -0.016 0.000 0.782 463 A CB -0.319 18.659 19.000 -0.037 0.000 0.816 463 A HN 0.394 nan 8.150 nan 0.000 0.477 464 G N -0.278 108.133 108.800 -0.649 0.000 2.782 464 G HA2 -0.113 3.854 3.960 0.012 0.000 0.228 464 G HA3 -0.113 3.854 3.960 0.012 0.000 0.228 464 G C -2.602 172.002 174.900 -0.493 0.000 1.372 464 G CA -0.375 43.982 45.100 -1.237 0.000 0.862 464 G HN 0.434 nan 8.290 nan 0.000 0.547 465 P HA 0.500 nan 4.420 nan 0.000 0.274 465 P C 0.069 177.092 177.300 -0.463 0.000 1.246 465 P CA -0.179 62.673 63.100 -0.412 0.000 0.795 465 P CB 0.384 32.037 31.700 -0.079 0.000 1.006 466 F N -0.898 119.073 119.950 0.035 0.000 2.731 466 F HA 0.255 4.790 4.527 0.013 0.000 0.298 466 F C 1.194 176.931 175.800 -0.105 0.000 1.106 466 F CA 0.551 58.540 58.000 -0.018 0.000 1.329 466 F CB 0.204 39.202 39.000 -0.003 0.000 1.100 466 F HN 0.002 nan 8.300 nan 0.000 0.592 467 K N 0.481 120.889 120.400 0.014 0.000 2.477 467 K HA 0.449 4.776 4.320 0.012 0.000 0.255 467 K C -2.842 173.699 176.600 -0.098 0.000 0.952 467 K CA -1.930 54.244 56.287 -0.189 0.000 0.826 467 K CB 1.635 33.894 32.500 -0.401 0.000 1.331 467 K HN -0.269 nan 8.250 nan 0.000 0.437 468 P HA 0.200 nan 4.420 nan 0.000 0.274 468 P C 0.035 177.276 177.300 -0.097 0.000 1.237 468 P CA -0.230 62.798 63.100 -0.121 0.000 0.793 468 P CB 0.646 32.214 31.700 -0.220 0.000 0.977 469 D N -0.385 120.041 120.400 0.043 0.000 2.218 469 D HA -0.160 4.487 4.640 0.012 0.000 0.204 469 D C 1.602 177.987 176.300 0.142 0.000 0.976 469 D CA 1.335 55.411 54.000 0.126 0.000 0.853 469 D CB -0.412 40.484 40.800 0.159 0.000 0.939 469 D HN 0.605 nan 8.370 nan 0.000 0.481 470 H N -1.262 117.885 119.070 0.128 0.000 2.555 470 H HA -0.083 4.481 4.556 0.012 0.000 0.269 470 H C 0.277 175.668 175.328 0.105 0.000 0.988 470 H CA -0.157 55.954 56.048 0.104 0.000 1.178 470 H CB -0.997 28.807 29.762 0.070 0.000 1.373 470 H HN 0.106 nan 8.280 nan 0.000 0.588 471 Y N 3.117 123.214 120.300 -0.339 0.000 2.717 471 Y HA -0.013 4.544 4.550 0.011 0.000 0.330 471 Y C 1.272 177.068 175.900 -0.173 0.000 1.217 471 Y CA 0.219 58.110 58.100 -0.349 0.000 1.506 471 Y CB 0.535 38.667 38.460 -0.547 0.000 1.268 471 Y HN 0.043 nan 8.280 nan 0.000 0.561 472 R N 3.768 123.869 120.500 -0.663 0.000 2.290 472 R HA 0.061 4.408 4.340 0.012 0.000 0.197 472 R C -0.588 175.614 176.300 -0.164 0.000 0.913 472 R CA 0.018 55.958 56.100 -0.267 0.000 1.040 472 R CB -0.012 30.164 30.300 -0.208 0.000 0.992 472 R HN 0.829 nan 8.270 nan 0.000 0.500 473 Y N 0.000 119.941 120.300 -0.598 0.000 2.660 473 Y HA 0.000 4.556 4.550 0.009 0.000 0.201 473 Y CA 0.000 58.008 58.100 -0.153 0.000 1.940 473 Y CB 0.000 38.531 38.460 0.119 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758