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 3gmz_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE REGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHKP IDYLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.639 174.600 0.065 0.000 1.055 5 S CA 0.000 58.229 58.200 0.049 0.000 1.107 5 S CB 0.000 63.218 63.200 0.030 0.000 0.593 6 R N 2.766 123.321 120.500 0.091 0.000 2.233 6 R HA 0.498 4.840 4.340 0.004 0.000 0.334 6 R C -0.484 175.837 176.300 0.035 0.000 1.037 6 R CA -0.117 56.054 56.100 0.118 0.000 0.920 6 R CB 0.786 31.237 30.300 0.252 0.000 1.137 6 R HN 0.582 nan 8.270 nan 0.000 0.492 7 T N 4.465 119.032 114.554 0.022 0.000 2.806 7 T HA 0.473 4.825 4.350 0.004 0.000 0.290 7 T C 0.217 174.887 174.700 -0.050 0.000 0.966 7 T CA -0.401 61.689 62.100 -0.017 0.000 1.060 7 T CB 0.764 69.639 68.868 0.012 0.000 0.927 7 T HN 0.166 nan 8.240 nan 0.000 0.485 8 I N 2.046 122.543 120.570 -0.121 0.000 2.603 8 I HA 0.573 4.745 4.170 0.004 0.000 0.300 8 I C 0.681 176.768 176.117 -0.051 0.000 1.017 8 I CA -1.260 59.936 61.300 -0.174 0.000 1.098 8 I CB 1.544 39.265 38.000 -0.464 0.000 1.279 8 I HN 0.764 nan 8.210 nan 0.000 0.437 9 G N 5.980 114.757 108.800 -0.039 0.000 2.744 9 G HA2 0.532 4.494 3.960 0.004 0.000 0.309 9 G HA3 0.532 4.494 3.960 0.004 0.000 0.309 9 G C -0.349 174.532 174.900 -0.032 0.000 1.328 9 G CA -0.264 44.852 45.100 0.026 0.000 1.034 9 G HN 0.311 nan 8.290 nan 0.000 0.518 10 I N 2.669 123.290 120.570 0.085 0.000 2.556 10 I HA 0.266 4.438 4.170 0.004 0.000 0.284 10 I C 0.206 176.364 176.117 0.067 0.000 1.114 10 I CA -0.307 61.022 61.300 0.047 0.000 1.418 10 I CB 0.872 38.897 38.000 0.042 0.000 1.394 10 I HN 0.302 nan 8.210 nan 0.000 0.552 11 I N 5.182 125.764 120.570 0.019 0.000 2.503 11 I HA 0.294 4.466 4.170 0.004 0.000 0.282 11 I C 0.508 176.648 176.117 0.038 0.000 1.059 11 I CA -0.468 60.844 61.300 0.019 0.000 1.081 11 I CB 1.930 39.914 38.000 -0.026 0.000 1.210 11 I HN 0.618 nan 8.210 nan 0.000 0.450 12 G N 4.419 113.240 108.800 0.035 0.000 2.370 12 G HA2 0.551 4.514 3.960 0.004 0.000 0.272 12 G HA3 0.551 4.514 3.960 0.004 0.000 0.272 12 G C -0.103 174.841 174.900 0.073 0.000 1.208 12 G CA -0.254 44.875 45.100 0.049 0.000 0.856 12 G HN 0.733 nan 8.290 nan 0.000 0.500 13 A N 4.840 127.762 122.820 0.170 0.000 3.105 13 A HA 0.605 4.927 4.320 0.004 0.000 0.336 13 A C -2.214 175.654 177.584 0.474 0.000 1.042 13 A CA -1.269 50.995 52.037 0.378 0.000 0.851 13 A CB 1.116 20.334 19.000 0.365 0.000 1.068 13 A HN 0.486 nan 8.150 nan 0.000 0.477 14 P HA 0.189 nan 4.420 nan 0.000 0.249 14 P C -0.995 176.607 177.300 0.503 0.000 1.737 14 P CA 0.458 63.767 63.100 0.349 0.000 1.128 14 P CB -0.511 31.319 31.700 0.217 0.000 1.942 15 F N 2.440 122.494 119.950 0.173 0.000 2.565 15 F HA 0.407 4.936 4.527 0.003 0.000 0.313 15 F C 0.729 176.520 175.800 -0.015 0.000 1.091 15 F CA -0.468 57.518 58.000 -0.022 0.000 0.915 15 F CB 2.319 41.095 39.000 -0.374 0.000 1.208 15 F HN 0.093 nan 8.300 nan 0.000 0.453 16 S N 2.150 117.370 115.700 -0.800 0.000 2.728 16 S HA 0.172 4.644 4.470 0.004 0.000 0.257 16 S C 0.820 175.038 174.600 -0.636 0.000 1.060 16 S CA -0.367 57.523 58.200 -0.516 0.000 1.126 16 S CB -0.136 62.901 63.200 -0.272 0.000 1.099 16 S HN 0.675 nan 8.310 nan 0.000 0.617 17 K N 1.461 121.174 120.400 -1.146 0.000 2.616 17 K HA 0.103 4.425 4.320 0.004 0.000 0.192 17 K C 1.520 178.005 176.600 -0.192 0.000 1.031 17 K CA 0.638 56.584 56.287 -0.567 0.000 1.004 17 K CB -0.335 31.907 32.500 -0.431 0.000 0.810 17 K HN 0.567 nan 8.250 nan 0.000 0.497 18 G N 1.126 109.859 108.800 -0.111 0.000 2.985 18 G HA2 -0.083 3.879 3.960 0.004 0.000 0.209 18 G HA3 -0.083 3.879 3.960 0.004 0.000 0.209 18 G C 0.173 174.985 174.900 -0.148 0.000 1.165 18 G CA 0.122 45.266 45.100 0.073 0.000 0.776 18 G HN 0.327 nan 8.290 nan 0.000 0.541 19 Q N -2.120 117.512 119.800 -0.279 0.000 2.648 19 Q HA 0.519 4.861 4.340 0.004 0.000 0.300 19 Q C -2.677 173.187 176.000 -0.227 0.000 0.954 19 Q CA -1.485 54.066 55.803 -0.419 0.000 0.757 19 Q CB 1.120 29.352 28.738 -0.844 0.000 1.482 19 Q HN -0.120 nan 8.270 nan 0.000 0.437 20 P HA -0.004 nan 4.420 nan 0.000 0.217 20 P C -0.641 176.609 177.300 -0.083 0.000 1.154 20 P CA 0.826 63.868 63.100 -0.096 0.000 0.841 20 P CB 0.235 31.901 31.700 -0.057 0.000 0.788 21 R N 0.674 121.128 120.500 -0.076 0.000 2.370 21 R HA 0.421 4.763 4.340 0.004 0.000 0.309 21 R C 0.934 177.200 176.300 -0.058 0.000 1.059 21 R CA -0.168 55.902 56.100 -0.049 0.000 0.981 21 R CB 0.094 30.382 30.300 -0.021 0.000 0.972 21 R HN 0.098 nan 8.270 nan 0.000 0.437 22 G N 0.296 109.068 108.800 -0.047 0.000 2.537 22 G HA2 0.437 4.399 3.960 0.004 0.000 0.273 22 G HA3 0.437 4.399 3.960 0.004 0.000 0.273 22 G C 0.757 175.643 174.900 -0.023 0.000 1.189 22 G CA 0.114 45.185 45.100 -0.047 0.000 0.881 22 G HN 0.671 nan 8.290 nan 0.000 0.535 23 G N -1.053 107.737 108.800 -0.016 0.000 2.352 23 G HA2 -0.246 3.716 3.960 0.004 0.000 0.204 23 G HA3 -0.246 3.716 3.960 0.004 0.000 0.204 23 G C 1.340 176.248 174.900 0.014 0.000 1.004 23 G CA 0.795 45.897 45.100 0.003 0.000 0.648 23 G HN 1.468 nan 8.290 nan 0.000 0.491 24 V N 2.772 122.690 119.914 0.008 0.000 2.913 24 V HA 0.034 4.156 4.120 0.004 0.000 0.260 24 V C 2.544 178.662 176.094 0.041 0.000 1.098 24 V CA 2.653 64.970 62.300 0.027 0.000 1.121 24 V CB -0.043 31.796 31.823 0.026 0.000 0.714 24 V HN 0.666 nan 8.190 nan 0.000 0.487 25 E N -0.659 119.556 120.200 0.026 0.000 2.478 25 E HA -0.162 4.190 4.350 0.004 0.000 0.198 25 E C 1.276 177.920 176.600 0.074 0.000 1.046 25 E CA 0.707 57.145 56.400 0.064 0.000 0.870 25 E CB -0.190 29.538 29.700 0.046 0.000 0.818 25 E HN 0.601 nan 8.360 nan 0.000 0.527 26 E N 0.776 121.007 120.200 0.051 0.000 2.479 26 E HA 0.091 4.444 4.350 0.004 0.000 0.193 26 E C 1.783 178.412 176.600 0.048 0.000 1.049 26 E CA 0.591 57.019 56.400 0.046 0.000 0.870 26 E CB 0.071 29.790 29.700 0.033 0.000 0.944 26 E HN 0.466 nan 8.360 nan 0.000 0.492 27 G N 2.835 111.669 108.800 0.057 0.000 2.529 27 G HA2 -0.248 3.714 3.960 0.004 0.000 0.219 27 G HA3 -0.248 3.714 3.960 0.004 0.000 0.219 27 G C -0.788 174.142 174.900 0.050 0.000 1.177 27 G CA 0.632 45.764 45.100 0.054 0.000 0.773 27 G HN 0.301 nan 8.290 nan 0.000 0.573 28 P HA -0.042 nan 4.420 nan 0.000 0.216 28 P C 2.057 179.378 177.300 0.035 0.000 1.150 28 P CA 1.809 64.939 63.100 0.050 0.000 0.837 28 P CB -0.223 31.515 31.700 0.062 0.000 0.786 29 T N -0.359 114.217 114.554 0.035 0.000 2.708 29 T HA -0.126 4.226 4.350 0.004 0.000 0.266 29 T C 1.818 176.531 174.700 0.022 0.000 1.037 29 T CA 1.931 64.046 62.100 0.026 0.000 1.146 29 T CB -1.176 67.708 68.868 0.026 0.000 0.865 29 T HN 0.021 nan 8.240 nan 0.000 0.435 30 V N 0.472 120.402 119.914 0.025 0.000 2.427 30 V HA -0.029 4.093 4.120 0.004 0.000 0.248 30 V C 2.351 178.457 176.094 0.020 0.000 1.051 30 V CA 1.317 63.631 62.300 0.023 0.000 1.048 30 V CB -1.267 30.572 31.823 0.026 0.000 0.666 30 V HN 0.389 nan 8.190 nan 0.000 0.456 31 L N -0.419 120.816 121.223 0.021 0.000 2.017 31 L HA -0.093 4.249 4.340 0.004 0.000 0.208 31 L C 3.144 180.020 176.870 0.010 0.000 1.073 31 L CA 2.018 56.867 54.840 0.015 0.000 0.745 31 L CB -0.640 41.428 42.059 0.015 0.000 0.894 31 L HN 0.206 nan 8.230 nan 0.000 0.432 32 R N 0.115 120.621 120.500 0.011 0.000 2.083 32 R HA -0.197 4.145 4.340 0.004 0.000 0.237 32 R C 2.366 178.669 176.300 0.004 0.000 1.137 32 R CA 1.355 57.458 56.100 0.005 0.000 0.951 32 R CB -0.334 29.969 30.300 0.006 0.000 0.851 32 R HN 0.248 nan 8.270 nan 0.000 0.434 33 K N 0.688 121.092 120.400 0.007 0.000 2.211 33 K HA -0.111 4.211 4.320 0.004 0.000 0.204 33 K C 1.581 178.184 176.600 0.006 0.000 1.047 33 K CA 1.378 57.669 56.287 0.006 0.000 0.935 33 K CB -0.021 32.485 32.500 0.009 0.000 0.728 33 K HN 0.155 nan 8.250 nan 0.000 0.452 34 A N 0.231 123.056 122.820 0.008 0.000 2.235 34 A HA 0.129 4.451 4.320 0.004 0.000 0.208 34 A C 1.168 178.755 177.584 0.004 0.000 1.172 34 A CA 0.959 53.001 52.037 0.009 0.000 0.786 34 A CB -0.421 18.586 19.000 0.012 0.000 0.804 34 A HN 0.521 nan 8.150 nan 0.000 0.479 35 G N -1.378 107.422 108.800 0.001 0.000 2.137 35 G HA2 -0.239 3.724 3.960 0.004 0.000 0.237 35 G HA3 -0.239 3.724 3.960 0.004 0.000 0.237 35 G C 0.678 175.573 174.900 -0.008 0.000 1.002 35 G CA 0.496 45.594 45.100 -0.004 0.000 0.702 35 G HN 0.867 nan 8.290 nan 0.000 0.515 36 L N -0.008 121.210 121.223 -0.008 0.000 2.043 36 L HA 0.048 4.391 4.340 0.004 0.000 0.212 36 L C 2.696 179.550 176.870 -0.026 0.000 1.075 36 L CA 2.697 57.530 54.840 -0.012 0.000 0.752 36 L CB -0.430 41.624 42.059 -0.007 0.000 0.891 36 L HN 0.457 nan 8.230 nan 0.000 0.432 37 L N -1.128 120.077 121.223 -0.029 0.000 2.027 37 L HA -0.171 4.171 4.340 0.004 0.000 0.206 37 L C 2.512 179.358 176.870 -0.040 0.000 1.074 37 L CA 1.105 55.920 54.840 -0.042 0.000 0.745 37 L CB -0.567 41.470 42.059 -0.035 0.000 0.898 37 L HN 0.221 nan 8.230 nan 0.000 0.433 38 E N 0.585 120.768 120.200 -0.028 0.000 2.058 38 E HA -0.217 4.135 4.350 0.004 0.000 0.194 38 E C 2.126 178.712 176.600 -0.024 0.000 0.997 38 E CA 1.334 57.719 56.400 -0.024 0.000 0.801 38 E CB -0.146 29.544 29.700 -0.016 0.000 0.746 38 E HN 0.325 nan 8.360 nan 0.000 0.450 39 K N 0.195 120.583 120.400 -0.021 0.000 2.147 39 K HA -0.061 4.261 4.320 0.004 0.000 0.205 39 K C 2.153 178.736 176.600 -0.028 0.000 1.049 39 K CA 0.833 57.109 56.287 -0.019 0.000 0.936 39 K CB -0.162 32.331 32.500 -0.012 0.000 0.722 39 K HN 0.094 nan 8.250 nan 0.000 0.446 40 L N 1.084 122.282 121.223 -0.042 0.000 2.056 40 L HA -0.194 4.148 4.340 0.004 0.000 0.207 40 L C 2.209 179.039 176.870 -0.068 0.000 1.078 40 L CA 1.401 56.200 54.840 -0.069 0.000 0.749 40 L CB -0.276 41.707 42.059 -0.127 0.000 0.901 40 L HN 0.144 nan 8.230 nan 0.000 0.433 41 K N -0.022 120.344 120.400 -0.058 0.000 2.211 41 K HA -0.166 4.156 4.320 0.004 0.000 0.203 41 K C 1.803 178.386 176.600 -0.030 0.000 1.050 41 K CA 1.017 57.276 56.287 -0.046 0.000 0.945 41 K CB -0.047 32.429 32.500 -0.040 0.000 0.732 41 K HN 0.365 nan 8.250 nan 0.000 0.451 42 E N 0.729 120.914 120.200 -0.024 0.000 2.333 42 E HA -0.133 4.219 4.350 0.004 0.000 0.198 42 E C 0.714 177.308 176.600 -0.011 0.000 1.007 42 E CA 0.782 57.174 56.400 -0.013 0.000 0.845 42 E CB 0.174 29.868 29.700 -0.010 0.000 0.766 42 E HN 0.365 nan 8.360 nan 0.000 0.507 43 Q N -0.036 119.752 119.800 -0.020 0.000 2.386 43 Q HA 0.102 4.444 4.340 0.004 0.000 0.172 43 Q C 0.386 176.377 176.000 -0.014 0.000 1.009 43 Q CA -0.332 55.459 55.803 -0.020 0.000 1.039 43 Q CB 0.337 29.055 28.738 -0.033 0.000 1.544 43 Q HN 0.119 nan 8.270 nan 0.000 0.515 44 E N -0.506 119.688 120.200 -0.009 0.000 2.301 44 E HA 0.149 4.501 4.350 0.004 0.000 0.195 44 E C -0.680 175.921 176.600 0.000 0.000 1.171 44 E CA -0.238 56.165 56.400 0.005 0.000 1.142 44 E CB -0.262 29.452 29.700 0.023 0.000 1.218 44 E HN 0.185 nan 8.360 nan 0.000 0.448 45 C N 1.416 120.700 119.300 -0.026 0.000 2.350 45 C HA 0.294 4.756 4.460 0.004 0.000 0.348 45 C C 0.122 175.076 174.990 -0.060 0.000 1.260 45 C CA -1.038 57.945 59.018 -0.057 0.000 1.966 45 C CB 0.552 28.219 27.740 -0.121 0.000 2.380 45 C HN 0.426 nan 8.230 nan 0.000 0.535 46 D N 2.398 122.762 120.400 -0.060 0.000 2.443 46 D HA 0.354 4.996 4.640 0.004 0.000 0.221 46 D C -0.807 175.450 176.300 -0.073 0.000 1.097 46 D CA 0.069 54.040 54.000 -0.049 0.000 0.865 46 D CB 1.033 41.818 40.800 -0.025 0.000 1.034 46 D HN 0.320 nan 8.370 nan 0.000 0.511 47 V N 4.607 124.475 119.914 -0.076 0.000 2.398 47 V HA 0.340 4.463 4.120 0.004 0.000 0.286 47 V C 0.293 176.358 176.094 -0.048 0.000 1.026 47 V CA -0.777 61.473 62.300 -0.083 0.000 0.868 47 V CB 1.617 33.379 31.823 -0.101 0.000 0.982 47 V HN 0.373 nan 8.190 nan 0.000 0.443 48 K N 3.168 123.562 120.400 -0.010 0.000 2.413 48 K HA 0.383 4.705 4.320 0.004 0.000 0.257 48 K C -1.167 175.462 176.600 0.049 0.000 0.946 48 K CA -0.602 55.677 56.287 -0.013 0.000 0.823 48 K CB 1.390 33.891 32.500 0.003 0.000 1.109 48 K HN 0.686 nan 8.250 nan 0.000 0.427 49 D N 3.743 124.125 120.400 -0.030 0.000 2.313 49 D HA 0.084 4.726 4.640 0.004 0.000 0.239 49 D C -0.256 176.033 176.300 -0.017 0.000 1.142 49 D CA -0.148 53.868 54.000 0.027 0.000 0.847 49 D CB 0.633 41.424 40.800 -0.015 0.000 1.082 49 D HN 0.526 nan 8.370 nan 0.000 0.480 50 Y N 2.307 122.581 120.300 -0.043 0.000 2.461 50 Y HA 0.271 4.823 4.550 0.004 0.000 0.277 50 Y C 1.674 177.544 175.900 -0.050 0.000 1.182 50 Y CA 0.514 58.588 58.100 -0.043 0.000 1.276 50 Y CB 0.053 38.489 38.460 -0.039 0.000 1.087 50 Y HN 0.666 nan 8.280 nan 0.000 0.519 51 G N 0.247 109.090 108.800 0.071 0.000 2.741 51 G HA2 -0.219 3.743 3.960 0.004 0.000 0.222 51 G HA3 -0.219 3.743 3.960 0.004 0.000 0.222 51 G C -1.137 173.765 174.900 0.003 0.000 1.364 51 G CA -0.664 44.445 45.100 0.015 0.000 0.866 51 G HN 0.113 nan 8.290 nan 0.000 0.555 52 D N 0.390 120.770 120.400 -0.033 0.000 2.198 52 D HA 0.459 5.102 4.640 0.004 0.000 0.245 52 D C 0.774 176.976 176.300 -0.163 0.000 1.079 52 D CA -0.240 53.719 54.000 -0.067 0.000 0.854 52 D CB 1.428 42.201 40.800 -0.045 0.000 1.148 52 D HN 0.455 nan 8.370 nan 0.000 0.456 53 L N 4.277 125.325 121.223 -0.292 0.000 2.410 53 L HA 0.157 4.499 4.340 0.004 0.000 0.273 53 L C -1.768 174.673 176.870 -0.715 0.000 1.152 53 L CA -1.252 53.269 54.840 -0.531 0.000 0.855 53 L CB 0.342 41.938 42.059 -0.772 0.000 1.129 53 L HN 0.105 nan 8.230 nan 0.000 0.463 54 P HA 0.121 nan 4.420 nan 0.000 0.274 54 P C -0.869 176.276 177.300 -0.258 0.000 1.504 54 P CA -0.363 62.565 63.100 -0.286 0.000 1.011 54 P CB 0.175 31.789 31.700 -0.144 0.000 1.366 55 F N 2.703 122.673 119.950 0.032 0.000 2.566 55 F HA 0.330 4.859 4.527 0.003 0.000 0.349 55 F C 1.548 177.377 175.800 0.050 0.000 1.245 55 F CA -0.722 57.301 58.000 0.039 0.000 1.169 55 F CB -0.595 38.483 39.000 0.129 0.000 1.470 55 F HN 0.332 nan 8.300 nan 0.000 0.634 56 A N 1.701 124.618 122.820 0.162 0.000 2.615 56 A HA -0.048 4.274 4.320 0.004 0.000 0.230 56 A C 0.438 178.096 177.584 0.124 0.000 1.062 56 A CA -0.127 51.972 52.037 0.103 0.000 0.758 56 A CB 0.041 19.074 19.000 0.055 0.000 0.995 56 A HN 0.551 nan 8.150 nan 0.000 0.511 57 D N 0.227 120.680 120.400 0.090 0.000 2.304 57 D HA 0.410 5.052 4.640 0.004 0.000 0.250 57 D C -0.399 175.939 176.300 0.064 0.000 1.107 57 D CA 0.184 54.233 54.000 0.082 0.000 0.885 57 D CB 0.416 41.252 40.800 0.060 0.000 1.192 57 D HN 0.331 nan 8.370 nan 0.000 0.436 58 I N 5.772 126.381 120.570 0.066 0.000 2.621 58 I HA 0.154 4.326 4.170 0.004 0.000 0.276 58 I C -1.586 174.560 176.117 0.047 0.000 1.118 58 I CA -1.729 59.602 61.300 0.052 0.000 1.159 58 I CB 1.585 39.616 38.000 0.052 0.000 1.357 58 I HN 0.217 nan 8.210 nan 0.000 0.513 59 P HA -0.111 nan 4.420 nan 0.000 0.216 59 P C 0.127 177.448 177.300 0.035 0.000 1.150 59 P CA 1.282 64.403 63.100 0.034 0.000 0.837 59 P CB 0.126 31.843 31.700 0.028 0.000 0.786 60 N N 1.209 119.931 118.700 0.037 0.000 2.521 60 N HA 0.098 4.840 4.740 0.004 0.000 0.236 60 N C -0.626 174.913 175.510 0.050 0.000 1.067 60 N CA 0.234 53.308 53.050 0.040 0.000 0.939 60 N CB 0.334 38.843 38.487 0.037 0.000 1.201 60 N HN 0.002 nan 8.380 nan 0.000 0.511 61 D N 0.836 121.269 120.400 0.057 0.000 2.978 61 D HA 0.094 4.736 4.640 0.004 0.000 0.268 61 D C -0.679 175.670 176.300 0.082 0.000 1.252 61 D CA -0.173 53.870 54.000 0.073 0.000 0.771 61 D CB 0.338 41.181 40.800 0.073 0.000 1.361 61 D HN 0.050 nan 8.370 nan 0.000 0.558 62 S N 1.403 117.153 115.700 0.083 0.000 2.593 62 S HA 0.414 4.887 4.470 0.004 0.000 0.269 62 S C -2.188 172.482 174.600 0.117 0.000 1.334 62 S CA -0.678 57.572 58.200 0.084 0.000 1.015 62 S CB 0.797 64.040 63.200 0.073 0.000 0.912 62 S HN 0.320 nan 8.310 nan 0.000 0.541 63 P HA 0.134 nan 4.420 nan 0.000 0.269 63 P C -0.911 176.499 177.300 0.183 0.000 1.215 63 P CA -0.194 62.987 63.100 0.136 0.000 0.780 63 P CB 0.267 32.016 31.700 0.081 0.000 0.898 64 F N 3.409 123.404 119.950 0.075 0.000 2.334 64 F HA 0.237 4.766 4.527 0.003 0.000 0.367 64 F C 1.083 176.914 175.800 0.052 0.000 1.115 64 F CA 0.101 58.144 58.000 0.071 0.000 1.116 64 F CB -0.055 39.005 39.000 0.099 0.000 1.230 64 F HN 0.530 nan 8.300 nan 0.000 0.484 65 Q N 2.461 122.016 119.800 -0.407 0.000 1.823 65 Q HA -0.343 3.999 4.340 0.004 0.000 0.353 65 Q C 0.904 176.836 176.000 -0.114 0.000 0.724 65 Q CA 2.284 57.890 55.803 -0.328 0.000 0.937 65 Q CB -1.189 27.272 28.738 -0.462 0.000 2.739 65 Q HN 0.780 nan 8.270 nan 0.000 0.718 66 I N -1.938 118.595 120.570 -0.060 0.000 4.057 66 I HA 0.261 4.433 4.170 0.004 0.000 0.334 66 I C 0.431 176.584 176.117 0.060 0.000 1.308 66 I CA 0.044 61.346 61.300 0.002 0.000 1.125 66 I CB 0.585 38.583 38.000 -0.003 0.000 1.034 66 I HN 0.097 nan 8.210 nan 0.000 0.401 67 V N 3.366 123.348 119.914 0.114 0.000 2.450 67 V HA 0.081 4.203 4.120 0.004 0.000 0.281 67 V C 0.549 176.750 176.094 0.179 0.000 1.019 67 V CA 0.015 62.423 62.300 0.180 0.000 1.062 67 V CB -0.506 31.496 31.823 0.297 0.000 0.979 67 V HN 0.312 nan 8.190 nan 0.000 0.477 68 K N 4.638 125.123 120.400 0.140 0.000 2.143 68 K HA 0.365 4.688 4.320 0.004 0.000 0.272 68 K C 0.543 177.228 176.600 0.142 0.000 1.001 68 K CA -0.627 55.732 56.287 0.119 0.000 0.915 68 K CB 0.434 32.976 32.500 0.070 0.000 1.047 68 K HN 0.698 nan 8.250 nan 0.000 0.458 69 N N 1.066 119.844 118.700 0.129 0.000 2.716 69 N HA -0.145 4.597 4.740 0.004 0.000 0.250 69 N C -1.918 173.711 175.510 0.200 0.000 1.033 69 N CA 0.512 53.644 53.050 0.136 0.000 0.727 69 N CB -1.159 37.386 38.487 0.097 0.000 0.950 69 N HN 0.562 nan 8.380 nan 0.000 0.541 70 P HA -0.193 nan 4.420 nan 0.000 0.215 70 P C 1.284 178.696 177.300 0.187 0.000 1.153 70 P CA 1.423 64.742 63.100 0.365 0.000 0.853 70 P CB 0.121 32.043 31.700 0.370 0.000 0.788 71 R N -0.180 120.376 120.500 0.093 0.000 2.092 71 R HA 0.006 4.349 4.340 0.004 0.000 0.231 71 R C 2.715 178.987 176.300 -0.046 0.000 1.119 71 R CA 1.403 57.494 56.100 -0.015 0.000 0.970 71 R CB -0.753 29.561 30.300 0.024 0.000 0.864 71 R HN 0.209 nan 8.270 nan 0.000 0.440 72 S N 0.494 116.225 115.700 0.053 0.000 2.345 72 S HA -0.091 4.381 4.470 0.004 0.000 0.220 72 S C 2.168 176.807 174.600 0.065 0.000 1.031 72 S CA 1.232 59.501 58.200 0.115 0.000 0.996 72 S CB -0.171 63.162 63.200 0.222 0.000 0.882 72 S HN 0.047 nan 8.310 nan 0.000 0.445 73 V N 1.881 121.899 119.914 0.172 0.000 2.295 73 V HA -0.158 3.964 4.120 0.004 0.000 0.246 73 V C 2.666 178.576 176.094 -0.307 0.000 1.049 73 V CA 2.014 64.362 62.300 0.079 0.000 1.024 73 V CB -1.585 30.450 31.823 0.353 0.000 0.648 73 V HN 0.590 nan 8.190 nan 0.000 0.447 74 G N -0.179 108.243 108.800 -0.632 0.000 2.440 74 G HA2 -0.343 3.619 3.960 0.004 0.000 0.218 74 G HA3 -0.343 3.619 3.960 0.004 0.000 0.218 74 G C 1.605 176.245 174.900 -0.434 0.000 1.154 74 G CA 1.298 45.754 45.100 -1.072 0.000 0.767 74 G HN 0.477 nan 8.290 nan 0.000 0.552 75 K N 1.103 121.277 120.400 -0.376 0.000 2.057 75 K HA 0.196 4.519 4.320 0.004 0.000 0.206 75 K C 2.694 179.071 176.600 -0.372 0.000 1.050 75 K CA 1.504 57.594 56.287 -0.328 0.000 0.935 75 K CB -0.707 31.679 32.500 -0.190 0.000 0.715 75 K HN 0.159 nan 8.250 nan 0.000 0.439 76 A N -0.100 122.396 122.820 -0.540 0.000 1.908 76 A HA -0.147 4.175 4.320 0.004 0.000 0.218 76 A C 2.324 179.613 177.584 -0.491 0.000 1.181 76 A CA 2.243 53.793 52.037 -0.811 0.000 0.627 76 A CB -0.901 16.817 19.000 -2.137 0.000 0.818 76 A HN 0.365 nan 8.150 nan 0.000 0.445 77 S N -1.109 114.342 115.700 -0.414 0.000 2.383 77 S HA -0.130 4.342 4.470 0.004 0.000 0.227 77 S C 1.965 176.357 174.600 -0.347 0.000 1.026 77 S CA 1.245 59.356 58.200 -0.148 0.000 0.981 77 S CB -0.202 63.107 63.200 0.180 0.000 0.818 77 S HN 0.751 nan 8.310 nan 0.000 0.472 78 E N 1.048 120.763 120.200 -0.808 0.000 2.077 78 E HA -0.211 4.142 4.350 0.004 0.000 0.193 78 E C 2.058 178.252 176.600 -0.676 0.000 0.989 78 E CA 1.118 56.624 56.400 -1.490 0.000 0.800 78 E CB -0.058 28.668 29.700 -1.624 0.000 0.746 78 E HN 0.559 nan 8.360 nan 0.000 0.452 79 Q N 0.068 119.642 119.800 -0.377 0.000 2.016 79 Q HA -0.167 4.176 4.340 0.004 0.000 0.200 79 Q C 2.400 178.343 176.000 -0.096 0.000 0.978 79 Q CA 1.268 56.970 55.803 -0.168 0.000 0.833 79 Q CB -0.204 28.529 28.738 -0.009 0.000 0.895 79 Q HN 0.278 nan 8.270 nan 0.000 0.427 80 L N 0.973 122.184 121.223 -0.020 0.000 2.042 80 L HA -0.140 4.202 4.340 0.004 0.000 0.210 80 L C 2.180 179.045 176.870 -0.009 0.000 1.076 80 L CA 2.059 56.917 54.840 0.030 0.000 0.749 80 L CB -0.832 41.284 42.059 0.095 0.000 0.893 80 L HN 0.144 nan 8.230 nan 0.000 0.432 81 A N -0.447 122.341 122.820 -0.053 0.000 1.908 81 A HA -0.123 4.199 4.320 0.004 0.000 0.218 81 A C 2.360 179.932 177.584 -0.019 0.000 1.181 81 A CA 1.738 53.777 52.037 0.003 0.000 0.627 81 A CB -1.626 17.379 19.000 0.008 0.000 0.818 81 A HN 0.542 nan 8.150 nan 0.000 0.445 82 G N -0.356 108.393 108.800 -0.084 0.000 2.418 82 G HA2 -0.256 3.707 3.960 0.004 0.000 0.217 82 G HA3 -0.256 3.707 3.960 0.004 0.000 0.217 82 G C 1.635 176.510 174.900 -0.042 0.000 1.158 82 G CA 1.486 46.548 45.100 -0.062 0.000 0.771 82 G HN 0.543 nan 8.290 nan 0.000 0.545 83 K N 0.483 120.853 120.400 -0.050 0.000 2.057 83 K HA 0.014 4.336 4.320 0.004 0.000 0.207 83 K C 2.481 179.019 176.600 -0.102 0.000 1.049 83 K CA 1.192 57.443 56.287 -0.061 0.000 0.931 83 K CB -0.768 31.698 32.500 -0.057 0.000 0.714 83 K HN 0.158 nan 8.250 nan 0.000 0.440 84 V N 0.944 120.820 119.914 -0.064 0.000 2.343 84 V HA -0.218 3.904 4.120 0.004 0.000 0.247 84 V C 2.339 178.407 176.094 -0.042 0.000 1.051 84 V CA 1.940 64.203 62.300 -0.063 0.000 1.036 84 V CB -0.864 30.974 31.823 0.024 0.000 0.654 84 V HN 0.485 nan 8.190 nan 0.000 0.451 85 A N -0.384 122.436 122.820 0.001 0.000 1.933 85 A HA -0.266 4.056 4.320 0.004 0.000 0.218 85 A C 2.294 179.877 177.584 -0.002 0.000 1.175 85 A CA 1.923 53.974 52.037 0.024 0.000 0.628 85 A CB -0.461 18.559 19.000 0.033 0.000 0.814 85 A HN 0.659 nan 8.150 nan 0.000 0.444 86 E N -0.030 120.154 120.200 -0.025 0.000 2.072 86 E HA -0.132 4.220 4.350 0.004 0.000 0.191 86 E C 1.806 178.385 176.600 -0.034 0.000 0.985 86 E CA 1.541 57.936 56.400 -0.009 0.000 0.801 86 E CB -0.132 29.577 29.700 0.014 0.000 0.750 86 E HN 0.322 nan 8.360 nan 0.000 0.452 87 V N 1.572 121.375 119.914 -0.185 0.000 2.358 87 V HA -0.215 3.907 4.120 0.004 0.000 0.246 87 V C 2.393 178.435 176.094 -0.085 0.000 1.047 87 V CA 1.659 63.784 62.300 -0.291 0.000 1.035 87 V CB -0.470 31.023 31.823 -0.550 0.000 0.658 87 V HN 0.168 nan 8.190 nan 0.000 0.452 88 K N 0.715 121.089 120.400 -0.043 0.000 2.057 88 K HA -0.133 4.189 4.320 0.004 0.000 0.207 88 K C 2.057 178.703 176.600 0.076 0.000 1.049 88 K CA 1.317 57.637 56.287 0.055 0.000 0.931 88 K CB -0.459 32.122 32.500 0.135 0.000 0.714 88 K HN 0.433 nan 8.250 nan 0.000 0.440 89 K N 0.823 121.247 120.400 0.040 0.000 2.360 89 K HA -0.064 4.258 4.320 0.004 0.000 0.201 89 K C 1.123 177.754 176.600 0.052 0.000 1.046 89 K CA 0.785 57.093 56.287 0.035 0.000 0.945 89 K CB -0.024 32.490 32.500 0.023 0.000 0.750 89 K HN 0.079 nan 8.250 nan 0.000 0.464 90 N N 0.015 118.754 118.700 0.066 0.000 2.322 90 N HA 0.024 4.767 4.740 0.004 0.000 0.194 90 N C 0.315 175.872 175.510 0.078 0.000 1.126 90 N CA 0.676 53.776 53.050 0.085 0.000 0.845 90 N CB 0.993 39.569 38.487 0.148 0.000 0.976 90 N HN 0.282 nan 8.380 nan 0.000 0.475 91 G N 1.184 110.031 108.800 0.078 0.000 2.272 91 G HA2 -0.309 3.653 3.960 0.004 0.000 0.280 91 G HA3 -0.309 3.653 3.960 0.004 0.000 0.280 91 G C -0.137 174.803 174.900 0.066 0.000 1.067 91 G CA -0.024 45.125 45.100 0.081 0.000 0.902 91 G HN 0.333 nan 8.290 nan 0.000 0.500 92 R N -1.186 119.346 120.500 0.053 0.000 2.807 92 R HA 0.594 4.936 4.340 0.004 0.000 0.276 92 R C 0.239 176.539 176.300 -0.001 0.000 0.979 92 R CA -1.193 54.925 56.100 0.030 0.000 0.928 92 R CB 1.624 31.949 30.300 0.041 0.000 1.191 92 R HN 0.191 nan 8.270 nan 0.000 0.471 93 I N 2.499 123.078 120.570 0.014 0.000 2.436 93 I HA -0.004 4.168 4.170 0.004 0.000 0.289 93 I C 0.546 176.651 176.117 -0.021 0.000 1.083 93 I CA 0.149 61.464 61.300 0.025 0.000 1.372 93 I CB 0.783 38.896 38.000 0.188 0.000 1.408 93 I HN 0.627 nan 8.210 nan 0.000 0.516 94 S N 7.773 123.414 115.700 -0.099 0.000 2.531 94 S HA 0.339 4.811 4.470 0.004 0.000 0.279 94 S C -0.401 174.177 174.600 -0.036 0.000 1.305 94 S CA -0.727 57.405 58.200 -0.114 0.000 1.058 94 S CB 1.235 64.342 63.200 -0.155 0.000 0.899 94 S HN 0.590 nan 8.310 nan 0.000 0.493 95 L N 4.282 125.494 121.223 -0.018 0.000 2.353 95 L HA 0.460 4.802 4.340 0.004 0.000 0.270 95 L C -1.287 175.594 176.870 0.020 0.000 1.003 95 L CA -0.772 54.093 54.840 0.040 0.000 0.862 95 L CB 1.216 43.313 42.059 0.064 0.000 1.221 95 L HN 0.603 nan 8.230 nan 0.000 0.430 96 V N 5.997 125.928 119.914 0.029 0.000 2.406 96 V HA 0.282 4.404 4.120 0.004 0.000 0.272 96 V C 0.333 176.459 176.094 0.053 0.000 1.043 96 V CA -0.346 61.983 62.300 0.049 0.000 0.915 96 V CB 1.480 33.352 31.823 0.081 0.000 0.988 96 V HN 0.555 nan 8.190 nan 0.000 0.466 97 L N 5.640 126.899 121.223 0.060 0.000 2.255 97 L HA 0.577 4.919 4.340 0.004 0.000 0.289 97 L C 0.988 177.912 176.870 0.090 0.000 1.046 97 L CA -0.087 54.788 54.840 0.058 0.000 0.816 97 L CB 0.840 42.928 42.059 0.049 0.000 1.197 97 L HN 0.737 nan 8.230 nan 0.000 0.427 98 G N 1.498 110.347 108.800 0.082 0.000 2.557 98 G HA2 0.637 4.599 3.960 0.004 0.000 0.292 98 G HA3 0.637 4.599 3.960 0.004 0.000 0.292 98 G C 0.067 175.032 174.900 0.107 0.000 1.237 98 G CA -0.009 45.160 45.100 0.115 0.000 0.978 98 G HN 0.897 nan 8.290 nan 0.000 0.498 99 G N -0.550 108.324 108.800 0.124 0.000 2.721 99 G HA2 0.257 4.219 3.960 0.004 0.000 0.686 99 G HA3 0.257 4.219 3.960 0.004 0.000 0.686 99 G C -0.354 174.638 174.900 0.153 0.000 1.236 99 G CA 0.156 45.358 45.100 0.169 0.000 0.786 99 G HN 1.290 nan 8.290 nan 0.000 0.616 100 D N -0.745 119.765 120.400 0.183 0.000 2.358 100 D HA 0.350 4.992 4.640 0.004 0.000 0.244 100 D C 1.133 177.619 176.300 0.310 0.000 1.163 100 D CA -0.237 53.896 54.000 0.222 0.000 0.945 100 D CB 0.570 41.473 40.800 0.172 0.000 1.152 100 D HN 0.610 nan 8.370 nan 0.000 0.451 101 H N -0.960 118.267 119.070 0.262 0.000 2.561 101 H HA -0.090 4.468 4.556 0.003 0.000 0.278 101 H C 1.650 177.148 175.328 0.284 0.000 1.014 101 H CA 0.580 56.771 56.048 0.238 0.000 1.211 101 H CB 0.368 30.267 29.762 0.228 0.000 1.365 101 H HN 0.513 nan 8.280 nan 0.000 0.594 102 S N 0.087 116.041 115.700 0.423 0.000 2.442 102 S HA -0.144 4.328 4.470 0.004 0.000 0.236 102 S C 1.924 176.676 174.600 0.253 0.000 1.007 102 S CA 0.678 59.070 58.200 0.320 0.000 0.965 102 S CB -0.464 62.927 63.200 0.319 0.000 0.773 102 S HN 0.426 nan 8.310 nan 0.000 0.504 103 L N 1.112 122.486 121.223 0.251 0.000 2.353 103 L HA -0.020 4.322 4.340 0.004 0.000 0.220 103 L C 2.994 179.998 176.870 0.223 0.000 1.133 103 L CA 0.797 55.736 54.840 0.165 0.000 0.798 103 L CB -0.797 41.358 42.059 0.160 0.000 0.922 103 L HN 0.473 nan 8.230 nan 0.000 0.445 104 A N 0.480 123.485 122.820 0.307 0.000 2.019 104 A HA -0.175 4.147 4.320 0.004 0.000 0.219 104 A C 2.212 179.952 177.584 0.260 0.000 1.164 104 A CA 1.358 53.584 52.037 0.316 0.000 0.644 104 A CB -0.549 18.676 19.000 0.375 0.000 0.805 104 A HN 0.397 nan 8.150 nan 0.000 0.449 105 I N -0.488 120.224 120.570 0.236 0.000 2.179 105 I HA -0.223 3.949 4.170 0.004 0.000 0.242 105 I C 2.698 178.983 176.117 0.280 0.000 1.088 105 I CA 1.299 62.723 61.300 0.206 0.000 1.357 105 I CB -0.663 37.426 38.000 0.148 0.000 1.051 105 I HN 0.395 nan 8.210 nan 0.000 0.409 106 G N -0.581 108.394 108.800 0.293 0.000 2.394 106 G HA2 -0.245 3.717 3.960 0.004 0.000 0.214 106 G HA3 -0.245 3.717 3.960 0.004 0.000 0.214 106 G C 1.759 176.786 174.900 0.211 0.000 1.176 106 G CA 0.891 46.163 45.100 0.287 0.000 0.786 106 G HN 0.352 nan 8.290 nan 0.000 0.533 107 S N 0.261 116.078 115.700 0.195 0.000 2.353 107 S HA -0.080 4.393 4.470 0.004 0.000 0.222 107 S C 2.397 177.109 174.600 0.187 0.000 1.035 107 S CA 1.260 59.588 58.200 0.214 0.000 1.025 107 S CB -0.297 63.072 63.200 0.283 0.000 0.902 107 S HN 0.343 nan 8.310 nan 0.000 0.440 108 I N 0.772 121.373 120.570 0.053 0.000 2.439 108 I HA -0.085 4.087 4.170 0.004 0.000 0.251 108 I C 2.492 178.639 176.117 0.050 0.000 1.139 108 I CA 0.718 61.940 61.300 -0.129 0.000 1.438 108 I CB -0.373 37.519 38.000 -0.180 0.000 1.085 108 I HN 0.274 nan 8.210 nan 0.000 0.427 109 S N 0.932 116.714 115.700 0.138 0.000 2.345 109 S HA -0.102 4.370 4.470 0.004 0.000 0.220 109 S C 2.156 176.869 174.600 0.188 0.000 1.031 109 S CA 1.489 59.797 58.200 0.179 0.000 0.996 109 S CB -0.672 62.714 63.200 0.310 0.000 0.882 109 S HN 0.608 nan 8.310 nan 0.000 0.445 110 G N 0.210 109.128 108.800 0.197 0.000 2.422 110 G HA2 -0.243 3.719 3.960 0.004 0.000 0.218 110 G HA3 -0.243 3.719 3.960 0.004 0.000 0.218 110 G C 1.141 176.162 174.900 0.201 0.000 1.146 110 G CA 0.985 46.181 45.100 0.161 0.000 0.769 110 G HN 0.666 nan 8.290 nan 0.000 0.547 111 H N 0.426 119.563 119.070 0.111 0.000 2.357 111 H HA 0.070 4.628 4.556 0.004 0.000 0.301 111 H C 2.774 178.189 175.328 0.145 0.000 1.082 111 H CA 0.836 56.975 56.048 0.152 0.000 1.342 111 H CB 0.126 30.005 29.762 0.194 0.000 1.389 111 H HN 0.349 nan 8.280 nan 0.000 0.511 112 A N 0.967 123.877 122.820 0.150 0.000 2.067 112 A HA -0.123 4.199 4.320 0.004 0.000 0.219 112 A C 2.349 179.974 177.584 0.068 0.000 1.158 112 A CA 0.933 53.000 52.037 0.051 0.000 0.661 112 A CB -0.344 18.667 19.000 0.018 0.000 0.801 112 A HN 0.445 nan 8.150 nan 0.000 0.452 113 R N -0.722 119.833 120.500 0.092 0.000 2.081 113 R HA -0.086 4.256 4.340 0.004 0.000 0.235 113 R C 1.861 178.170 176.300 0.016 0.000 1.131 113 R CA 1.634 57.770 56.100 0.059 0.000 0.960 113 R CB -0.367 29.976 30.300 0.072 0.000 0.856 113 R HN 0.428 nan 8.270 nan 0.000 0.436 114 V N -0.477 119.446 119.914 0.016 0.000 2.599 114 V HA -0.069 4.053 4.120 0.004 0.000 0.245 114 V C 0.712 176.593 176.094 -0.355 0.000 1.046 114 V CA 1.074 63.288 62.300 -0.144 0.000 1.065 114 V CB -0.218 31.538 31.823 -0.113 0.000 0.703 114 V HN 0.320 nan 8.190 nan 0.000 0.464 115 H N 0.898 120.023 119.070 0.092 0.000 2.423 115 H HA 0.252 4.811 4.556 0.004 0.000 0.237 115 H C -1.832 173.475 175.328 -0.035 0.000 1.391 115 H CA -1.596 54.472 56.048 0.034 0.000 1.453 115 H CB 1.124 30.919 29.762 0.054 0.000 1.484 115 H HN 0.253 nan 8.280 nan 0.000 0.505 116 P HA -0.138 nan 4.420 nan 0.000 0.221 116 P C 0.750 178.053 177.300 0.006 0.000 1.145 116 P CA 1.031 64.141 63.100 0.016 0.000 0.795 116 P CB 0.351 32.056 31.700 0.009 0.000 0.775 117 D N -0.085 120.330 120.400 0.024 0.000 2.319 117 D HA 0.019 4.661 4.640 0.004 0.000 0.230 117 D C 0.935 177.229 176.300 -0.011 0.000 1.094 117 D CA -0.345 53.660 54.000 0.008 0.000 0.856 117 D CB -1.116 39.697 40.800 0.021 0.000 0.915 117 D HN 0.153 nan 8.370 nan 0.000 0.517 118 L N -0.897 120.302 121.223 -0.040 0.000 2.483 118 L HA 0.574 4.916 4.340 0.004 0.000 0.275 118 L C 0.422 177.269 176.870 -0.038 0.000 1.220 118 L CA -0.248 54.541 54.840 -0.084 0.000 0.833 118 L CB 0.426 42.328 42.059 -0.261 0.000 1.102 118 L HN -0.048 nan 8.230 nan 0.000 0.490 119 G N 1.836 110.634 108.800 -0.003 0.000 2.452 119 G HA2 0.645 4.607 3.960 0.004 0.000 0.324 119 G HA3 0.645 4.607 3.960 0.004 0.000 0.324 119 G C -1.296 173.658 174.900 0.090 0.000 1.214 119 G CA -0.675 44.447 45.100 0.037 0.000 0.947 119 G HN 0.667 nan 8.290 nan 0.000 0.478 120 V N 2.614 122.594 119.914 0.110 0.000 2.459 120 V HA 0.481 4.603 4.120 0.004 0.000 0.295 120 V C -0.162 176.033 176.094 0.169 0.000 1.029 120 V CA -0.628 61.779 62.300 0.178 0.000 0.874 120 V CB 1.620 33.557 31.823 0.190 0.000 0.985 120 V HN 0.618 nan 8.190 nan 0.000 0.438 121 I N 4.049 124.734 120.570 0.192 0.000 2.362 121 I HA 0.334 4.507 4.170 0.004 0.000 0.289 121 I C -0.896 175.352 176.117 0.219 0.000 0.994 121 I CA -0.272 61.130 61.300 0.169 0.000 1.158 121 I CB 1.515 39.588 38.000 0.122 0.000 1.315 121 I HN 0.645 nan 8.210 nan 0.000 0.451 122 W N 8.090 129.386 121.300 -0.006 0.000 2.299 122 W HA 0.476 5.138 4.660 0.003 0.000 0.319 122 W C -1.499 175.068 176.519 0.080 0.000 1.008 122 W CA -0.553 56.816 57.345 0.040 0.000 1.384 122 W CB 1.526 30.930 29.460 -0.094 0.000 1.220 122 W HN 0.092 nan 8.180 nan 0.000 0.402 123 V N 6.986 126.874 119.914 -0.043 0.000 2.385 123 V HA 0.300 4.422 4.120 0.004 0.000 0.269 123 V C -0.076 175.897 176.094 -0.202 0.000 1.043 123 V CA 0.260 62.422 62.300 -0.230 0.000 0.906 123 V CB 1.090 32.424 31.823 -0.815 0.000 0.995 123 V HN 0.451 nan 8.190 nan 0.000 0.467 124 D N 3.054 123.493 120.400 0.065 0.000 2.683 124 D HA 0.415 5.057 4.640 0.004 0.000 0.246 124 D C 0.363 176.726 176.300 0.105 0.000 1.238 124 D CA 0.016 54.116 54.000 0.166 0.000 0.759 124 D CB 2.397 43.517 40.800 0.533 0.000 1.349 124 D HN 0.402 nan 8.370 nan 0.000 0.426 125 A N 1.209 124.038 122.820 0.015 0.000 2.123 125 A HA 0.119 4.441 4.320 0.004 0.000 0.214 125 A C 0.275 177.606 177.584 -0.422 0.000 1.152 125 A CA 1.104 53.006 52.037 -0.225 0.000 0.728 125 A CB -0.296 18.495 19.000 -0.348 0.000 0.814 125 A HN 0.534 nan 8.150 nan 0.000 0.464 126 H N -2.609 116.506 119.070 0.075 0.000 2.731 126 H HA 0.437 4.995 4.556 0.004 0.000 0.368 126 H C 1.172 176.481 175.328 -0.032 0.000 1.168 126 H CA 0.098 56.149 56.048 0.004 0.000 1.181 126 H CB 1.282 31.052 29.762 0.014 0.000 1.743 126 H HN 0.099 nan 8.280 nan 0.000 0.547 127 T N -2.803 111.673 114.554 -0.130 0.000 3.067 127 T HA -0.013 4.339 4.350 0.004 0.000 0.257 127 T C 0.114 174.640 174.700 -0.290 0.000 1.105 127 T CA 0.245 62.033 62.100 -0.519 0.000 1.104 127 T CB -0.197 68.235 68.868 -0.727 0.000 0.925 127 T HN 0.650 nan 8.240 nan 0.000 0.498 128 D N 0.482 120.830 120.400 -0.087 0.000 2.702 128 D HA -0.156 4.487 4.640 0.004 0.000 0.233 128 D C 0.133 176.351 176.300 -0.138 0.000 1.164 128 D CA 0.358 54.321 54.000 -0.063 0.000 0.638 128 D CB -1.520 39.319 40.800 0.066 0.000 1.041 128 D HN 0.571 nan 8.370 nan 0.000 0.422 129 I N -0.794 119.695 120.570 -0.135 0.000 3.936 129 I HA 0.005 4.177 4.170 0.004 0.000 0.330 129 I C 0.362 176.434 176.117 -0.073 0.000 1.509 129 I CA -0.304 60.927 61.300 -0.116 0.000 1.126 129 I CB 0.158 38.081 38.000 -0.127 0.000 1.115 129 I HN -0.106 nan 8.210 nan 0.000 0.424 130 N N 1.875 120.549 118.700 -0.044 0.000 2.453 130 N HA 0.082 4.824 4.740 0.004 0.000 0.253 130 N C 0.222 175.705 175.510 -0.045 0.000 1.252 130 N CA 0.503 53.535 53.050 -0.030 0.000 0.917 130 N CB 1.017 39.503 38.487 -0.002 0.000 1.117 130 N HN 0.247 nan 8.380 nan 0.000 0.442 131 T N -1.583 112.926 114.554 -0.074 0.000 2.912 131 T HA 0.376 4.728 4.350 0.004 0.000 0.280 131 T C -1.939 172.707 174.700 -0.089 0.000 0.989 131 T CA -1.726 60.285 62.100 -0.148 0.000 0.995 131 T CB 1.704 70.478 68.868 -0.158 0.000 1.077 131 T HN 0.131 nan 8.240 nan 0.000 0.531 132 P HA 0.093 nan 4.420 nan 0.000 0.225 132 P C 1.068 178.377 177.300 0.015 0.000 1.148 132 P CA 0.789 63.895 63.100 0.010 0.000 0.779 132 P CB -0.038 31.695 31.700 0.054 0.000 0.780 133 L N -2.203 119.003 121.223 -0.029 0.000 2.556 133 L HA 0.087 4.429 4.340 0.004 0.000 0.226 133 L C 2.028 178.875 176.870 -0.037 0.000 1.089 133 L CA 1.259 56.080 54.840 -0.032 0.000 0.864 133 L CB -0.831 41.203 42.059 -0.042 0.000 1.067 133 L HN 0.074 nan 8.230 nan 0.000 0.477 134 T N -4.979 109.553 114.554 -0.038 0.000 3.037 134 T HA -0.021 4.331 4.350 0.004 0.000 0.251 134 T C 1.106 175.796 174.700 -0.017 0.000 1.079 134 T CA 0.066 62.146 62.100 -0.034 0.000 1.067 134 T CB -0.154 68.693 68.868 -0.034 0.000 0.948 134 T HN 0.055 nan 8.240 nan 0.000 0.496 135 T N 2.486 117.037 114.554 -0.004 0.000 2.940 135 T HA 0.244 4.596 4.350 0.004 0.000 0.309 135 T C 1.422 176.129 174.700 0.011 0.000 1.056 135 T CA 0.774 62.883 62.100 0.015 0.000 1.137 135 T CB 0.868 69.761 68.868 0.042 0.000 0.976 135 T HN 0.545 nan 8.240 nan 0.000 0.547 136 T N -0.031 114.532 114.554 0.015 0.000 2.969 136 T HA 0.084 4.437 4.350 0.004 0.000 0.250 136 T C 2.137 176.849 174.700 0.021 0.000 1.021 136 T CA 0.532 62.638 62.100 0.011 0.000 1.003 136 T CB -0.201 68.670 68.868 0.006 0.000 1.040 136 T HN 0.593 nan 8.240 nan 0.000 0.492 137 S N 1.101 116.822 115.700 0.035 0.000 2.439 137 S HA 0.398 4.870 4.470 0.004 0.000 0.224 137 S C 2.223 176.853 174.600 0.050 0.000 1.029 137 S CA 0.837 59.063 58.200 0.044 0.000 0.946 137 S CB -0.791 62.447 63.200 0.064 0.000 0.797 137 S HN 1.277 nan 8.310 nan 0.000 0.504 138 G N 1.683 110.520 108.800 0.062 0.000 2.179 138 G HA2 -0.242 3.720 3.960 0.004 0.000 0.260 138 G HA3 -0.242 3.720 3.960 0.004 0.000 0.260 138 G C -0.231 174.726 174.900 0.097 0.000 0.977 138 G CA 0.118 45.263 45.100 0.076 0.000 0.641 138 G HN 0.565 nan 8.290 nan 0.000 0.533 139 N N 0.591 119.352 118.700 0.102 0.000 2.442 139 N HA 0.369 5.112 4.740 0.004 0.000 0.265 139 N C 1.531 177.160 175.510 0.198 0.000 1.138 139 N CA -0.194 52.922 53.050 0.109 0.000 0.956 139 N CB 1.223 39.757 38.487 0.078 0.000 1.067 139 N HN 0.213 nan 8.380 nan 0.000 0.474 140 L N 1.620 122.951 121.223 0.180 0.000 2.450 140 L HA -0.153 4.189 4.340 0.004 0.000 0.224 140 L C 1.921 178.963 176.870 0.286 0.000 1.149 140 L CA 0.933 55.901 54.840 0.213 0.000 0.816 140 L CB -0.423 41.757 42.059 0.202 0.000 0.932 140 L HN 0.721 nan 8.230 nan 0.000 0.449 141 H N -2.898 116.258 119.070 0.142 0.000 2.556 141 H HA 0.072 4.631 4.556 0.004 0.000 0.268 141 H C 1.647 177.066 175.328 0.151 0.000 0.996 141 H CA 0.403 56.557 56.048 0.177 0.000 1.157 141 H CB 0.039 29.909 29.762 0.180 0.000 1.355 141 H HN 0.189 nan 8.280 nan 0.000 0.597 142 G N 0.112 109.048 108.800 0.226 0.000 3.393 142 G HA2 0.083 4.045 3.960 0.004 0.000 0.255 142 G HA3 0.083 4.045 3.960 0.004 0.000 0.255 142 G C 0.644 175.588 174.900 0.073 0.000 1.097 142 G CA -0.280 44.844 45.100 0.040 0.000 0.780 142 G HN 0.475 nan 8.290 nan 0.000 0.540 143 Q N -0.367 119.515 119.800 0.137 0.000 2.081 143 Q HA 0.090 4.432 4.340 0.004 0.000 0.220 143 Q C -1.148 174.992 176.000 0.233 0.000 0.775 143 Q CA -0.593 55.308 55.803 0.162 0.000 0.983 143 Q CB 1.029 29.919 28.738 0.254 0.000 1.188 143 Q HN 0.247 nan 8.270 nan 0.000 0.458 144 P HA -0.217 nan 4.420 nan 0.000 0.216 144 P C 1.395 178.784 177.300 0.148 0.000 1.157 144 P CA 1.371 64.584 63.100 0.188 0.000 0.880 144 P CB 0.091 31.939 31.700 0.246 0.000 0.791 145 V N 1.217 121.102 119.914 -0.048 0.000 2.490 145 V HA -0.222 3.900 4.120 0.004 0.000 0.250 145 V C 3.061 179.123 176.094 -0.053 0.000 1.061 145 V CA 2.386 64.593 62.300 -0.154 0.000 1.064 145 V CB -1.835 29.746 31.823 -0.403 0.000 0.670 145 V HN 0.329 nan 8.190 nan 0.000 0.461 146 S N 0.090 115.774 115.700 -0.027 0.000 2.399 146 S HA -0.182 4.290 4.470 0.004 0.000 0.231 146 S C 1.829 176.346 174.600 -0.138 0.000 1.022 146 S CA 1.461 59.598 58.200 -0.104 0.000 0.983 146 S CB -0.746 62.348 63.200 -0.176 0.000 0.803 146 S HN 0.490 nan 8.310 nan 0.000 0.480 147 F N 1.382 121.256 119.950 -0.127 0.000 2.407 147 F HA 0.326 4.855 4.527 0.003 0.000 0.299 147 F C 1.943 177.671 175.800 -0.120 0.000 1.097 147 F CA 0.549 58.461 58.000 -0.148 0.000 1.422 147 F CB -0.216 38.679 39.000 -0.176 0.000 1.067 147 F HN 0.188 nan 8.300 nan 0.000 0.539 148 L N -0.848 120.426 121.223 0.086 0.000 2.416 148 L HA 0.090 4.432 4.340 0.004 0.000 0.216 148 L C 0.491 177.352 176.870 -0.014 0.000 1.098 148 L CA 0.078 54.936 54.840 0.029 0.000 0.840 148 L CB -0.146 41.936 42.059 0.038 0.000 0.981 148 L HN -0.071 nan 8.230 nan 0.000 0.462 149 L N 0.784 121.985 121.223 -0.037 0.000 2.360 149 L HA 0.070 4.412 4.340 0.004 0.000 0.276 149 L C 1.295 178.135 176.870 -0.050 0.000 1.121 149 L CA 0.007 54.819 54.840 -0.047 0.000 0.845 149 L CB 1.015 43.038 42.059 -0.059 0.000 1.143 149 L HN 0.082 nan 8.230 nan 0.000 0.452 150 K N 1.945 122.321 120.400 -0.040 0.000 2.097 150 K HA -0.180 4.142 4.320 0.004 0.000 0.206 150 K C 1.427 178.002 176.600 -0.043 0.000 1.049 150 K CA 1.401 57.665 56.287 -0.038 0.000 0.933 150 K CB 0.128 32.611 32.500 -0.029 0.000 0.717 150 K HN 0.552 nan 8.250 nan 0.000 0.442 151 E N 0.482 120.657 120.200 -0.042 0.000 2.204 151 E HA -0.116 4.236 4.350 0.004 0.000 0.194 151 E C 1.061 177.630 176.600 -0.051 0.000 0.989 151 E CA 0.581 56.955 56.400 -0.042 0.000 0.824 151 E CB 0.088 29.764 29.700 -0.040 0.000 0.756 151 E HN 0.019 nan 8.360 nan 0.000 0.477 152 L N 1.046 122.230 121.223 -0.065 0.000 2.612 152 L HA 0.061 4.403 4.340 0.004 0.000 0.230 152 L C 0.223 177.033 176.870 -0.100 0.000 1.140 152 L CA 0.483 55.272 54.840 -0.084 0.000 0.896 152 L CB -0.815 41.179 42.059 -0.108 0.000 1.065 152 L HN 0.005 nan 8.230 nan 0.000 0.447 153 K N -1.082 119.270 120.400 -0.081 0.000 2.379 153 K HA 0.469 4.791 4.320 0.004 0.000 0.284 153 K C 0.923 177.482 176.600 -0.067 0.000 1.044 153 K CA 0.572 56.810 56.287 -0.080 0.000 0.974 153 K CB 0.386 32.850 32.500 -0.060 0.000 0.962 153 K HN 0.084 nan 8.250 nan 0.000 0.474 154 G N 2.935 111.691 108.800 -0.074 0.000 2.316 154 G HA2 -0.196 3.766 3.960 0.004 0.000 0.203 154 G HA3 -0.196 3.766 3.960 0.004 0.000 0.203 154 G C 0.687 175.549 174.900 -0.063 0.000 0.999 154 G CA -0.265 44.801 45.100 -0.056 0.000 0.649 154 G HN 0.533 nan 8.290 nan 0.000 0.489 155 K N 0.151 120.499 120.400 -0.086 0.000 2.354 155 K HA 0.395 4.717 4.320 0.004 0.000 0.194 155 K C 0.688 177.205 176.600 -0.139 0.000 1.038 155 K CA 0.094 56.326 56.287 -0.092 0.000 1.052 155 K CB 0.875 33.323 32.500 -0.086 0.000 0.861 155 K HN 0.401 nan 8.250 nan 0.000 0.535 156 I N 5.132 125.591 120.570 -0.185 0.000 2.291 156 I HA 0.181 4.353 4.170 0.004 0.000 0.290 156 I C -1.898 174.112 176.117 -0.179 0.000 1.050 156 I CA -2.780 58.350 61.300 -0.284 0.000 1.245 156 I CB 0.348 38.085 38.000 -0.438 0.000 1.405 156 I HN -0.100 nan 8.210 nan 0.000 0.478 157 P HA 0.125 nan 4.420 nan 0.000 0.273 157 P C -0.518 176.735 177.300 -0.078 0.000 1.250 157 P CA -0.399 62.697 63.100 -0.007 0.000 0.793 157 P CB 1.111 32.912 31.700 0.169 0.000 1.011 158 D N 0.580 120.945 120.400 -0.058 0.000 2.416 158 D HA 0.143 4.785 4.640 0.004 0.000 0.240 158 D C -0.088 175.983 176.300 -0.381 0.000 1.250 158 D CA 0.126 54.053 54.000 -0.121 0.000 0.967 158 D CB 0.089 40.863 40.800 -0.044 0.000 1.059 158 D HN 0.008 nan 8.370 nan 0.000 0.512 159 V N 4.210 123.880 119.914 -0.406 0.000 2.498 159 V HA 0.156 4.278 4.120 0.004 0.000 0.279 159 V C -1.893 174.120 176.094 -0.136 0.000 1.048 159 V CA -1.638 60.273 62.300 -0.648 0.000 0.967 159 V CB 1.099 32.762 31.823 -0.266 0.000 0.988 159 V HN 0.255 nan 8.190 nan 0.000 0.473 160 P HA 0.235 nan 4.420 nan 0.000 0.263 160 P C 0.928 178.293 177.300 0.108 0.000 1.195 160 P CA 1.369 64.479 63.100 0.018 0.000 0.762 160 P CB 0.559 32.281 31.700 0.037 0.000 0.799 161 G N 1.878 110.699 108.800 0.035 0.000 2.195 161 G HA2 -0.266 3.696 3.960 0.004 0.000 0.224 161 G HA3 -0.266 3.696 3.960 0.004 0.000 0.224 161 G C 0.321 175.067 174.900 -0.257 0.000 0.990 161 G CA -0.390 44.621 45.100 -0.148 0.000 0.639 161 G HN 0.444 nan 8.290 nan 0.000 0.514 162 F N 1.790 121.778 119.950 0.064 0.000 2.764 162 F HA 0.313 4.842 4.527 0.004 0.000 0.310 162 F C 2.040 177.694 175.800 -0.244 0.000 1.124 162 F CA 0.511 58.423 58.000 -0.147 0.000 1.252 162 F CB 0.665 39.579 39.000 -0.143 0.000 1.010 162 F HN 0.209 nan 8.300 nan 0.000 0.518 163 S N 0.381 116.133 115.700 0.086 0.000 2.447 163 S HA -0.177 4.295 4.470 0.004 0.000 0.233 163 S C 1.767 176.391 174.600 0.039 0.000 1.006 163 S CA 0.776 59.008 58.200 0.053 0.000 0.957 163 S CB -0.800 62.451 63.200 0.085 0.000 0.773 163 S HN 0.687 nan 8.310 nan 0.000 0.507 164 W N 1.861 123.185 121.300 0.039 0.000 2.678 164 W HA 0.332 4.994 4.660 0.004 0.000 0.256 164 W C -0.227 176.326 176.519 0.055 0.000 1.280 164 W CA -0.460 56.901 57.345 0.027 0.000 1.345 164 W CB -1.028 28.426 29.460 -0.009 0.000 1.118 164 W HN -0.019 nan 8.180 nan 0.000 0.629 165 V N 3.083 122.482 119.914 -0.857 0.000 2.715 165 V HA 0.179 4.301 4.120 0.004 0.000 0.299 165 V C 0.209 176.149 176.094 -0.257 0.000 1.054 165 V CA 0.789 62.628 62.300 -0.769 0.000 1.077 165 V CB 1.000 32.398 31.823 -0.709 0.000 0.972 165 V HN 0.005 nan 8.190 nan 0.000 0.484 166 T N 6.337 120.796 114.554 -0.157 0.000 3.066 166 T HA 0.326 4.678 4.350 0.004 0.000 0.318 166 T C -2.596 172.077 174.700 -0.044 0.000 0.979 166 T CA -0.780 61.283 62.100 -0.062 0.000 1.025 166 T CB 1.528 70.391 68.868 -0.010 0.000 1.002 166 T HN 0.587 nan 8.240 nan 0.000 0.453 167 P HA 0.022 nan 4.420 nan 0.000 0.259 167 P C 0.677 177.968 177.300 -0.016 0.000 1.163 167 P CA -0.012 63.071 63.100 -0.028 0.000 0.760 167 P CB 0.238 31.915 31.700 -0.039 0.000 0.762 168 C N 2.635 121.930 119.300 -0.008 0.000 3.336 168 C HA 0.496 4.958 4.460 0.004 0.000 0.291 168 C C 0.979 175.962 174.990 -0.012 0.000 1.363 168 C CA -0.674 58.342 59.018 -0.003 0.000 1.737 168 C CB -1.413 26.334 27.740 0.010 0.000 2.274 168 C HN 0.603 nan 8.230 nan 0.000 0.663 169 I N -1.023 119.537 120.570 -0.016 0.000 2.785 169 I HA 0.757 4.929 4.170 0.004 0.000 0.302 169 I C -0.566 175.538 176.117 -0.021 0.000 1.069 169 I CA -0.402 60.887 61.300 -0.019 0.000 1.045 169 I CB 2.097 40.086 38.000 -0.019 0.000 1.236 169 I HN -0.097 nan 8.210 nan 0.000 0.429 170 S N 2.350 118.039 115.700 -0.018 0.000 2.651 170 S HA 0.566 5.038 4.470 0.004 0.000 0.291 170 S C 1.176 175.770 174.600 -0.009 0.000 1.141 170 S CA -0.133 58.056 58.200 -0.017 0.000 1.027 170 S CB 1.781 64.972 63.200 -0.016 0.000 1.043 170 S HN 0.884 nan 8.310 nan 0.000 0.530 171 A N 1.902 124.718 122.820 -0.007 0.000 1.986 171 A HA -0.187 4.135 4.320 0.004 0.000 0.220 171 A C 1.948 179.563 177.584 0.052 0.000 1.171 171 A CA 1.785 53.826 52.037 0.007 0.000 0.640 171 A CB -0.641 18.359 19.000 0.000 0.000 0.811 171 A HN 0.830 nan 8.150 nan 0.000 0.451 172 K N -0.947 119.485 120.400 0.054 0.000 2.486 172 K HA -0.025 4.297 4.320 0.004 0.000 0.194 172 K C -0.390 176.262 176.600 0.086 0.000 1.033 172 K CA 1.107 57.453 56.287 0.098 0.000 1.004 172 K CB -0.010 32.495 32.500 0.009 0.000 0.798 172 K HN 0.306 nan 8.250 nan 0.000 0.495 173 D N 1.262 121.695 120.400 0.056 0.000 2.388 173 D HA 0.191 4.833 4.640 0.004 0.000 0.221 173 D C -0.152 176.195 176.300 0.078 0.000 1.133 173 D CA 0.042 54.069 54.000 0.045 0.000 0.831 173 D CB 0.407 41.210 40.800 0.005 0.000 0.962 173 D HN 0.301 nan 8.370 nan 0.000 0.502 174 I N 0.173 120.805 120.570 0.104 0.000 2.722 174 I HA 0.298 4.470 4.170 0.004 0.000 0.295 174 I C -1.734 174.397 176.117 0.022 0.000 1.161 174 I CA -0.783 60.534 61.300 0.028 0.000 1.032 174 I CB 2.380 40.307 38.000 -0.121 0.000 1.244 174 I HN -0.397 nan 8.210 nan 0.000 0.421 175 V N 6.936 126.858 119.914 0.014 0.000 2.588 175 V HA 0.440 4.562 4.120 0.004 0.000 0.304 175 V C -1.151 174.981 176.094 0.063 0.000 1.042 175 V CA -0.549 61.781 62.300 0.050 0.000 0.877 175 V CB 1.739 33.663 31.823 0.169 0.000 0.996 175 V HN 0.535 nan 8.190 nan 0.000 0.425 176 Y N 4.288 124.713 120.300 0.207 0.000 2.334 176 Y HA 0.720 5.272 4.550 0.003 0.000 0.328 176 Y C 0.198 176.270 175.900 0.287 0.000 1.130 176 Y CA -0.752 57.493 58.100 0.242 0.000 1.163 176 Y CB 1.603 40.161 38.460 0.163 0.000 1.207 176 Y HN 0.421 nan 8.280 nan 0.000 0.471 177 I N 1.306 122.128 120.570 0.421 0.000 2.571 177 I HA 0.447 4.619 4.170 0.004 0.000 0.289 177 I C 0.354 176.586 176.117 0.191 0.000 1.115 177 I CA -0.443 61.032 61.300 0.293 0.000 1.045 177 I CB 2.193 40.297 38.000 0.174 0.000 1.238 177 I HN 0.784 nan 8.210 nan 0.000 0.424 178 G N 5.057 113.955 108.800 0.163 0.000 2.184 178 G HA2 -0.178 3.784 3.960 0.004 0.000 0.206 178 G HA3 -0.178 3.784 3.960 0.004 0.000 0.206 178 G C 0.135 175.065 174.900 0.050 0.000 0.995 178 G CA -0.674 44.479 45.100 0.088 0.000 0.651 178 G HN 0.461 nan 8.290 nan 0.000 0.511 179 L N 0.536 121.792 121.223 0.055 0.000 2.559 179 L HA 0.307 4.649 4.340 0.004 0.000 0.282 179 L C 1.760 178.594 176.870 -0.061 0.000 1.232 179 L CA 1.299 56.111 54.840 -0.046 0.000 0.885 179 L CB 0.263 42.257 42.059 -0.108 0.000 1.131 179 L HN 0.585 nan 8.230 nan 0.000 0.498 180 R N -0.001 120.426 120.500 -0.122 0.000 2.425 180 R HA 0.198 4.540 4.340 0.004 0.000 0.299 180 R C -0.612 175.613 176.300 -0.126 0.000 0.830 180 R CA -0.438 55.601 56.100 -0.102 0.000 1.052 180 R CB 0.403 30.662 30.300 -0.068 0.000 1.747 180 R HN 0.458 nan 8.270 nan 0.000 0.472 181 D N 1.547 121.840 120.400 -0.178 0.000 2.429 181 D HA 0.241 4.883 4.640 0.004 0.000 0.255 181 D C -1.348 174.918 176.300 -0.056 0.000 1.257 181 D CA -0.261 53.673 54.000 -0.110 0.000 0.890 181 D CB 1.860 42.602 40.800 -0.096 0.000 1.267 181 D HN -0.013 nan 8.370 nan 0.000 0.521 182 V N 2.766 122.628 119.914 -0.086 0.000 2.417 182 V HA 0.332 4.454 4.120 0.004 0.000 0.291 182 V C 0.321 176.382 176.094 -0.056 0.000 1.024 182 V CA -0.909 61.338 62.300 -0.089 0.000 0.861 182 V CB 1.856 33.582 31.823 -0.162 0.000 0.985 182 V HN 0.302 nan 8.190 nan 0.000 0.436 183 D N 5.748 126.132 120.400 -0.027 0.000 2.357 183 D HA 0.183 4.825 4.640 0.004 0.000 0.242 183 D C -1.483 174.817 176.300 -0.001 0.000 1.153 183 D CA -1.513 52.479 54.000 -0.013 0.000 0.918 183 D CB 1.277 42.075 40.800 -0.004 0.000 1.181 183 D HN 0.236 nan 8.370 nan 0.000 0.435 184 P HA -0.124 nan 4.420 nan 0.000 0.215 184 P C 1.396 178.742 177.300 0.077 0.000 1.157 184 P CA 1.586 64.708 63.100 0.036 0.000 0.874 184 P CB 0.159 31.864 31.700 0.008 0.000 0.790 185 G N -0.251 108.571 108.800 0.036 0.000 2.422 185 G HA2 -0.250 3.712 3.960 0.004 0.000 0.218 185 G HA3 -0.250 3.712 3.960 0.004 0.000 0.218 185 G C 1.460 176.407 174.900 0.078 0.000 1.146 185 G CA 0.634 45.761 45.100 0.046 0.000 0.769 185 G HN 0.288 nan 8.290 nan 0.000 0.547 186 E N -0.578 119.637 120.200 0.025 0.000 2.077 186 E HA -0.161 4.191 4.350 0.004 0.000 0.193 186 E C 2.134 178.714 176.600 -0.032 0.000 0.989 186 E CA 0.755 57.138 56.400 -0.027 0.000 0.800 186 E CB -0.324 29.332 29.700 -0.072 0.000 0.746 186 E HN 0.590 nan 8.360 nan 0.000 0.452 187 H N -0.364 118.648 119.070 -0.096 0.000 2.353 187 H HA -0.184 4.374 4.556 0.003 0.000 0.300 187 H C 2.107 177.392 175.328 -0.072 0.000 1.090 187 H CA 1.580 57.550 56.048 -0.131 0.000 1.327 187 H CB -0.022 29.678 29.762 -0.103 0.000 1.383 187 H HN 0.216 nan 8.280 nan 0.000 0.508 188 Y N 1.391 121.631 120.300 -0.100 0.000 2.128 188 Y HA -0.237 4.315 4.550 0.004 0.000 0.284 188 Y C 2.548 178.360 175.900 -0.146 0.000 1.154 188 Y CA 1.925 59.951 58.100 -0.125 0.000 1.149 188 Y CB -0.612 37.812 38.460 -0.059 0.000 0.976 188 Y HN 0.135 nan 8.280 nan 0.000 0.505 189 I N -0.360 120.144 120.570 -0.110 0.000 2.226 189 I HA -0.348 3.824 4.170 0.004 0.000 0.245 189 I C 2.458 178.442 176.117 -0.221 0.000 1.100 189 I CA 1.262 62.465 61.300 -0.162 0.000 1.374 189 I CB -0.498 37.472 38.000 -0.049 0.000 1.057 189 I HN 0.303 nan 8.210 nan 0.000 0.413 190 L N 0.479 121.563 121.223 -0.233 0.000 1.989 190 L HA -0.240 4.102 4.340 0.004 0.000 0.211 190 L C 2.681 179.434 176.870 -0.195 0.000 1.071 190 L CA 1.460 56.175 54.840 -0.208 0.000 0.749 190 L CB -0.561 41.290 42.059 -0.347 0.000 0.890 190 L HN 0.221 nan 8.230 nan 0.000 0.431 191 K N -0.738 119.461 120.400 -0.334 0.000 2.155 191 K HA -0.056 4.266 4.320 0.004 0.000 0.203 191 K C 2.010 178.442 176.600 -0.281 0.000 1.052 191 K CA 1.319 57.435 56.287 -0.285 0.000 0.948 191 K CB -0.693 31.585 32.500 -0.369 0.000 0.728 191 K HN 0.305 nan 8.250 nan 0.000 0.448 192 T N 1.811 116.117 114.554 -0.412 0.000 2.857 192 T HA 0.057 4.409 4.350 0.004 0.000 0.266 192 T C 1.809 176.381 174.700 -0.213 0.000 1.048 192 T CA 0.699 62.566 62.100 -0.389 0.000 1.139 192 T CB 0.037 68.512 68.868 -0.656 0.000 0.874 192 T HN 0.081 nan 8.240 nan 0.000 0.455 193 L N 0.302 121.422 121.223 -0.172 0.000 2.567 193 L HA 0.286 4.628 4.340 0.004 0.000 0.225 193 L C 1.724 178.560 176.870 -0.058 0.000 1.119 193 L CA 0.194 54.977 54.840 -0.095 0.000 0.871 193 L CB -0.391 41.625 42.059 -0.073 0.000 1.036 193 L HN 0.451 nan 8.230 nan 0.000 0.459 194 G N 1.553 110.313 108.800 -0.067 0.000 2.221 194 G HA2 -0.284 3.679 3.960 0.004 0.000 0.265 194 G HA3 -0.284 3.679 3.960 0.004 0.000 0.265 194 G C 0.196 175.096 174.900 0.000 0.000 1.041 194 G CA -0.168 44.910 45.100 -0.036 0.000 0.807 194 G HN 0.302 nan 8.290 nan 0.000 0.502 195 I N -0.134 120.453 120.570 0.028 0.000 2.648 195 I HA 0.166 4.338 4.170 0.004 0.000 0.284 195 I C 0.915 177.067 176.117 0.058 0.000 1.153 195 I CA -0.243 61.103 61.300 0.077 0.000 1.426 195 I CB 0.780 38.862 38.000 0.136 0.000 1.381 195 I HN 0.056 nan 8.210 nan 0.000 0.571 196 K N 7.427 127.770 120.400 -0.095 0.000 2.297 196 K HA 0.270 4.592 4.320 0.004 0.000 0.286 196 K C -1.221 175.264 176.600 -0.191 0.000 1.053 196 K CA 0.050 56.094 56.287 -0.404 0.000 0.940 196 K CB 0.315 32.251 32.500 -0.940 0.000 1.019 196 K HN 0.419 nan 8.250 nan 0.000 0.475 197 Y N 1.266 121.344 120.300 -0.371 0.000 2.571 197 Y HA 0.609 5.163 4.550 0.006 0.000 0.341 197 Y C -1.511 174.101 175.900 -0.480 0.000 1.076 197 Y CA -1.586 56.398 58.100 -0.193 0.000 1.029 197 Y CB 1.022 39.471 38.460 -0.017 0.000 1.308 197 Y HN 0.304 nan 8.280 nan 0.000 0.461 198 F N 2.465 122.528 119.950 0.189 0.000 2.552 198 F HA 0.492 5.020 4.527 0.002 0.000 0.369 198 F C 0.479 176.387 175.800 0.179 0.000 1.112 198 F CA -0.712 57.352 58.000 0.105 0.000 1.129 198 F CB 1.390 40.420 39.000 0.049 0.000 1.360 198 F HN 0.738 nan 8.300 nan 0.000 0.473 199 S N 2.133 118.035 115.700 0.337 0.000 2.626 199 S HA 0.144 4.616 4.470 0.004 0.000 0.257 199 S C 1.496 176.194 174.600 0.163 0.000 1.288 199 S CA -0.698 57.629 58.200 0.211 0.000 0.980 199 S CB 0.691 63.987 63.200 0.160 0.000 0.975 199 S HN 0.498 nan 8.310 nan 0.000 0.577 200 M N 0.750 120.408 119.600 0.097 0.000 2.279 200 M HA -0.063 4.419 4.480 0.004 0.000 0.264 200 M C 2.174 178.521 176.300 0.079 0.000 1.062 200 M CA 1.423 56.770 55.300 0.080 0.000 1.099 200 M CB -2.301 30.327 32.600 0.047 0.000 1.394 200 M HN 0.833 nan 8.290 nan 0.000 0.426 201 T N 0.201 114.802 114.554 0.079 0.000 2.746 201 T HA -0.131 4.221 4.350 0.004 0.000 0.267 201 T C 1.700 176.451 174.700 0.085 0.000 1.039 201 T CA 1.393 63.534 62.100 0.070 0.000 1.142 201 T CB -0.058 68.848 68.868 0.063 0.000 0.866 201 T HN 0.301 nan 8.240 nan 0.000 0.444 202 E N 0.624 120.898 120.200 0.124 0.000 2.107 202 E HA -0.020 4.332 4.350 0.004 0.000 0.191 202 E C 2.305 178.998 176.600 0.155 0.000 0.982 202 E CA 0.400 56.894 56.400 0.156 0.000 0.809 202 E CB -0.510 29.333 29.700 0.239 0.000 0.756 202 E HN 0.256 nan 8.360 nan 0.000 0.459 203 V N 1.554 121.551 119.914 0.139 0.000 2.427 203 V HA -0.231 3.891 4.120 0.004 0.000 0.248 203 V C 1.445 177.569 176.094 0.051 0.000 1.051 203 V CA 1.877 64.226 62.300 0.083 0.000 1.048 203 V CB -0.444 31.424 31.823 0.076 0.000 0.666 203 V HN 0.208 nan 8.190 nan 0.000 0.456 204 D N -0.133 120.300 120.400 0.055 0.000 2.117 204 D HA -0.158 4.484 4.640 0.004 0.000 0.198 204 D C 2.272 178.591 176.300 0.032 0.000 0.982 204 D CA 1.376 55.398 54.000 0.038 0.000 0.828 204 D CB -0.254 40.568 40.800 0.038 0.000 0.967 204 D HN 0.370 nan 8.370 nan 0.000 0.464 205 R N 0.453 120.978 120.500 0.042 0.000 2.070 205 R HA -0.051 4.291 4.340 0.004 0.000 0.233 205 R C 2.213 178.532 176.300 0.031 0.000 1.137 205 R CA 1.046 57.167 56.100 0.037 0.000 0.945 205 R CB -0.205 30.122 30.300 0.045 0.000 0.845 205 R HN 0.175 nan 8.270 nan 0.000 0.430 206 L N -0.543 120.704 121.223 0.041 0.000 2.354 206 L HA 0.301 4.643 4.340 0.004 0.000 0.212 206 L C 0.818 177.683 176.870 -0.008 0.000 1.091 206 L CA 0.314 55.169 54.840 0.025 0.000 0.828 206 L CB 0.047 42.136 42.059 0.051 0.000 0.973 206 L HN 0.556 nan 8.230 nan 0.000 0.461 207 G N 0.369 109.159 108.800 -0.016 0.000 2.719 207 G HA2 -0.218 3.744 3.960 0.004 0.000 0.686 207 G HA3 -0.218 3.744 3.960 0.004 0.000 0.686 207 G C -0.004 174.845 174.900 -0.084 0.000 1.201 207 G CA -0.289 44.779 45.100 -0.053 0.000 0.768 207 G HN -0.015 nan 8.290 nan 0.000 0.629 208 I N 2.156 122.657 120.570 -0.116 0.000 2.454 208 I HA 0.061 4.234 4.170 0.004 0.000 0.254 208 I C 2.524 178.559 176.117 -0.136 0.000 1.156 208 I CA 3.001 64.231 61.300 -0.116 0.000 1.433 208 I CB -0.521 37.414 38.000 -0.108 0.000 1.082 208 I HN 0.912 nan 8.210 nan 0.000 0.432 209 G N -0.073 108.574 108.800 -0.254 0.000 2.433 209 G HA2 -0.329 3.633 3.960 0.004 0.000 0.216 209 G HA3 -0.329 3.633 3.960 0.004 0.000 0.216 209 G C 1.732 176.624 174.900 -0.014 0.000 1.186 209 G CA 0.979 45.988 45.100 -0.152 0.000 0.779 209 G HN 0.299 nan 8.290 nan 0.000 0.543 210 K N 0.375 120.742 120.400 -0.056 0.000 2.097 210 K HA 0.047 4.370 4.320 0.004 0.000 0.205 210 K C 2.500 179.026 176.600 -0.124 0.000 1.050 210 K CA 0.925 57.184 56.287 -0.046 0.000 0.938 210 K CB -0.716 31.769 32.500 -0.024 0.000 0.718 210 K HN 0.166 nan 8.250 nan 0.000 0.442 211 V N 0.761 120.546 119.914 -0.214 0.000 2.287 211 V HA -0.288 3.835 4.120 0.004 0.000 0.248 211 V C 2.344 178.130 176.094 -0.513 0.000 1.053 211 V CA 1.831 63.791 62.300 -0.566 0.000 1.027 211 V CB -0.436 31.113 31.823 -0.456 0.000 0.646 211 V HN 0.353 nan 8.190 nan 0.000 0.447 212 M N -0.667 118.825 119.600 -0.180 0.000 2.200 212 M HA -0.113 4.369 4.480 0.004 0.000 0.265 212 M C 2.162 178.430 176.300 -0.053 0.000 1.066 212 M CA 1.553 56.806 55.300 -0.078 0.000 1.127 212 M CB -1.185 31.458 32.600 0.072 0.000 1.379 212 M HN 0.564 nan 8.290 nan 0.000 0.420 213 E N 0.669 120.855 120.200 -0.024 0.000 2.051 213 E HA -0.211 4.142 4.350 0.004 0.000 0.192 213 E C 1.734 178.341 176.600 0.011 0.000 0.991 213 E CA 1.466 57.868 56.400 0.004 0.000 0.799 213 E CB 0.050 29.760 29.700 0.018 0.000 0.748 213 E HN 0.557 nan 8.360 nan 0.000 0.449 214 E N -0.352 119.839 120.200 -0.014 0.000 2.106 214 E HA -0.132 4.220 4.350 0.004 0.000 0.192 214 E C 2.155 178.844 176.600 0.149 0.000 0.984 214 E CA 1.507 57.958 56.400 0.086 0.000 0.806 214 E CB -0.018 29.780 29.700 0.164 0.000 0.750 214 E HN 0.290 nan 8.360 nan 0.000 0.458 215 T N 1.605 116.166 114.554 0.011 0.000 2.708 215 T HA -0.119 4.233 4.350 0.004 0.000 0.266 215 T C 1.970 176.769 174.700 0.166 0.000 1.037 215 T CA 0.902 63.075 62.100 0.122 0.000 1.146 215 T CB -0.159 68.704 68.868 -0.009 0.000 0.865 215 T HN 0.084 nan 8.240 nan 0.000 0.435 216 L N 0.605 121.878 121.223 0.082 0.000 2.109 216 L HA -0.025 4.317 4.340 0.004 0.000 0.207 216 L C 2.848 179.766 176.870 0.080 0.000 1.086 216 L CA 0.876 55.756 54.840 0.067 0.000 0.760 216 L CB -0.566 41.504 42.059 0.019 0.000 0.910 216 L HN 0.258 nan 8.230 nan 0.000 0.437 217 S N -0.754 115.002 115.700 0.093 0.000 2.383 217 S HA -0.236 4.236 4.470 0.004 0.000 0.227 217 S C 2.064 176.734 174.600 0.116 0.000 1.026 217 S CA 1.000 59.252 58.200 0.086 0.000 0.981 217 S CB -0.292 62.959 63.200 0.087 0.000 0.818 217 S HN 0.477 nan 8.310 nan 0.000 0.472 218 Y N 1.563 121.894 120.300 0.052 0.000 2.181 218 Y HA 0.034 4.585 4.550 0.002 0.000 0.288 218 Y C 1.807 177.729 175.900 0.036 0.000 1.146 218 Y CA 1.727 59.859 58.100 0.054 0.000 1.164 218 Y CB -0.196 38.320 38.460 0.094 0.000 0.982 218 Y HN 0.250 nan 8.280 nan 0.000 0.515 219 L N -0.785 120.499 121.223 0.103 0.000 2.249 219 L HA -0.025 4.317 4.340 0.004 0.000 0.207 219 L C 1.518 178.367 176.870 -0.035 0.000 1.090 219 L CA 0.554 55.394 54.840 0.000 0.000 0.802 219 L CB -0.082 42.042 42.059 0.109 0.000 0.947 219 L HN 0.225 nan 8.230 nan 0.000 0.453 220 L N -1.456 119.763 121.223 -0.007 0.000 2.693 220 L HA 0.258 4.601 4.340 0.004 0.000 0.235 220 L C 2.307 179.163 176.870 -0.024 0.000 1.127 220 L CA 0.121 54.950 54.840 -0.017 0.000 0.914 220 L CB -0.277 41.778 42.059 -0.006 0.000 1.193 220 L HN 0.118 nan 8.230 nan 0.000 0.502 221 G N 1.043 109.826 108.800 -0.029 0.000 2.514 221 G HA2 -0.318 3.644 3.960 0.004 0.000 0.217 221 G HA3 -0.318 3.644 3.960 0.004 0.000 0.217 221 G C 1.645 176.523 174.900 -0.036 0.000 1.198 221 G CA 0.996 46.081 45.100 -0.026 0.000 0.780 221 G HN 0.290 nan 8.290 nan 0.000 0.565 222 R N 0.376 120.842 120.500 -0.058 0.000 2.081 222 R HA -0.025 4.317 4.340 0.004 0.000 0.235 222 R C 0.037 176.315 176.300 -0.037 0.000 1.131 222 R CA 1.643 57.713 56.100 -0.050 0.000 0.960 222 R CB -0.027 30.233 30.300 -0.067 0.000 0.856 222 R HN 0.444 nan 8.270 nan 0.000 0.436 223 K N -1.245 119.133 120.400 -0.037 0.000 2.685 223 K HA 0.315 4.638 4.320 0.004 0.000 0.290 223 K C -1.704 174.882 176.600 -0.024 0.000 1.018 223 K CA -1.057 55.214 56.287 -0.026 0.000 0.860 223 K CB 0.368 32.855 32.500 -0.022 0.000 1.498 223 K HN -0.258 nan 8.250 nan 0.000 0.390 224 K N 1.470 121.860 120.400 -0.018 0.000 2.185 224 K HA 0.594 4.916 4.320 0.004 0.000 0.271 224 K C -0.355 176.237 176.600 -0.012 0.000 1.013 224 K CA -0.450 55.827 56.287 -0.017 0.000 0.943 224 K CB 0.716 33.206 32.500 -0.017 0.000 0.998 224 K HN 0.810 nan 8.250 nan 0.000 0.468 225 R N 0.234 120.725 120.500 -0.014 0.000 2.690 225 R HA 0.412 4.754 4.340 0.004 0.000 0.269 225 R C -3.075 173.213 176.300 -0.020 0.000 1.037 225 R CA -1.768 54.327 56.100 -0.010 0.000 0.877 225 R CB -0.786 29.509 30.300 -0.008 0.000 1.255 225 R HN 0.225 nan 8.270 nan 0.000 0.467 226 P HA 0.088 nan 4.420 nan 0.000 0.265 226 P C -0.460 176.837 177.300 -0.005 0.000 1.187 226 P CA 0.034 63.102 63.100 -0.054 0.000 0.766 226 P CB 0.374 31.984 31.700 -0.151 0.000 0.820 227 I N 2.805 123.398 120.570 0.038 0.000 2.412 227 I HA 0.255 4.427 4.170 0.004 0.000 0.296 227 I C 0.172 176.390 176.117 0.168 0.000 0.987 227 I CA -0.417 60.929 61.300 0.075 0.000 1.180 227 I CB 1.120 39.142 38.000 0.037 0.000 1.340 227 I HN 0.468 nan 8.210 nan 0.000 0.455 228 H N 5.841 124.976 119.070 0.110 0.000 2.587 228 H HA 0.503 5.061 4.556 0.003 0.000 0.325 228 H C -1.267 174.134 175.328 0.122 0.000 1.012 228 H CA -0.613 55.543 56.048 0.181 0.000 1.213 228 H CB 1.389 31.274 29.762 0.206 0.000 1.431 228 H HN 0.413 nan 8.280 nan 0.000 0.492 229 L N 4.704 125.837 121.223 -0.150 0.000 2.276 229 L HA 0.402 4.744 4.340 0.004 0.000 0.286 229 L C -0.657 176.162 176.870 -0.085 0.000 1.024 229 L CA 0.004 54.819 54.840 -0.040 0.000 0.826 229 L CB 1.223 43.262 42.059 -0.033 0.000 1.211 229 L HN 0.561 nan 8.230 nan 0.000 0.422 230 S N 5.394 121.097 115.700 0.005 0.000 2.434 230 S HA 0.426 4.898 4.470 0.004 0.000 0.318 230 S C -0.861 173.614 174.600 -0.208 0.000 1.062 230 S CA -0.393 57.741 58.200 -0.110 0.000 1.116 230 S CB -0.254 62.753 63.200 -0.321 0.000 0.977 230 S HN 0.437 nan 8.310 nan 0.000 0.480 231 F N 4.823 124.628 119.950 -0.242 0.000 2.361 231 F HA 0.369 4.898 4.527 0.003 0.000 0.364 231 F C 0.080 175.721 175.800 -0.264 0.000 1.120 231 F CA -1.304 56.575 58.000 -0.202 0.000 1.102 231 F CB 0.758 39.674 39.000 -0.140 0.000 1.183 231 F HN 0.417 nan 8.300 nan 0.000 0.476 232 D N 4.796 125.087 120.400 -0.181 0.000 2.280 232 D HA 0.094 4.736 4.640 0.004 0.000 0.243 232 D C 1.277 177.660 176.300 0.139 0.000 1.129 232 D CA -0.158 53.779 54.000 -0.104 0.000 0.848 232 D CB 1.685 42.492 40.800 0.011 0.000 1.107 232 D HN 0.438 nan 8.370 nan 0.000 0.471 233 V N 1.884 121.933 119.914 0.226 0.000 2.720 233 V HA -0.182 3.940 4.120 0.004 0.000 0.256 233 V C 1.272 177.505 176.094 0.232 0.000 1.082 233 V CA 1.828 64.306 62.300 0.297 0.000 1.101 233 V CB -0.765 31.165 31.823 0.179 0.000 0.693 233 V HN 0.566 nan 8.190 nan 0.000 0.479 234 D N 1.019 121.526 120.400 0.178 0.000 2.352 234 D HA 0.102 4.744 4.640 0.004 0.000 0.232 234 D C 1.882 178.258 176.300 0.127 0.000 1.055 234 D CA 0.857 54.959 54.000 0.170 0.000 0.891 234 D CB -0.271 40.653 40.800 0.207 0.000 0.897 234 D HN 0.437 nan 8.370 nan 0.000 0.529 235 G N 0.163 109.015 108.800 0.086 0.000 2.421 235 G HA2 0.030 3.992 3.960 0.004 0.000 0.217 235 G HA3 0.030 3.992 3.960 0.004 0.000 0.217 235 G C 0.809 175.754 174.900 0.075 0.000 1.143 235 G CA -0.007 45.093 45.100 0.000 0.000 0.784 235 G HN 0.289 nan 8.290 nan 0.000 0.541 236 L N 0.547 121.876 121.223 0.178 0.000 2.418 236 L HA 0.278 4.620 4.340 0.004 0.000 0.265 236 L C 0.109 177.136 176.870 0.261 0.000 1.143 236 L CA -0.892 54.099 54.840 0.253 0.000 0.809 236 L CB 0.935 43.185 42.059 0.318 0.000 1.124 236 L HN 0.034 nan 8.230 nan 0.000 0.456 237 D N 1.632 122.236 120.400 0.340 0.000 2.472 237 D HA 0.019 4.661 4.640 0.004 0.000 0.237 237 D C -1.716 174.671 176.300 0.145 0.000 1.141 237 D CA -0.840 53.289 54.000 0.216 0.000 0.875 237 D CB 1.092 42.006 40.800 0.190 0.000 1.192 237 D HN 0.217 nan 8.370 nan 0.000 0.450 238 P HA -0.124 nan 4.420 nan 0.000 0.223 238 P C 0.803 178.070 177.300 -0.054 0.000 1.144 238 P CA 0.887 64.006 63.100 0.030 0.000 0.783 238 P CB 0.025 31.738 31.700 0.021 0.000 0.771 239 S N -2.445 113.122 115.700 -0.222 0.000 2.481 239 S HA -0.052 4.420 4.470 0.004 0.000 0.231 239 S C 1.306 175.627 174.600 -0.464 0.000 0.996 239 S CA 0.828 58.778 58.200 -0.417 0.000 0.942 239 S CB -1.141 61.666 63.200 -0.656 0.000 0.768 239 S HN 0.052 nan 8.310 nan 0.000 0.520 240 F N 2.245 122.252 119.950 0.095 0.000 2.602 240 F HA 0.270 4.799 4.527 0.004 0.000 0.284 240 F C 1.249 177.124 175.800 0.125 0.000 1.111 240 F CA 0.330 58.411 58.000 0.135 0.000 1.405 240 F CB -0.181 38.948 39.000 0.215 0.000 1.121 240 F HN 0.251 nan 8.300 nan 0.000 0.603 241 T N -1.516 113.198 114.554 0.266 0.000 3.504 241 T HA 0.279 4.631 4.350 0.004 0.000 0.286 241 T C -2.096 172.680 174.700 0.128 0.000 1.530 241 T CA -1.608 60.606 62.100 0.189 0.000 1.652 241 T CB 0.956 69.946 68.868 0.204 0.000 0.895 241 T HN -0.129 nan 8.240 nan 0.000 0.674 242 P HA 0.067 nan 4.420 nan 0.000 0.219 242 P C 0.792 178.131 177.300 0.066 0.000 1.150 242 P CA 0.454 63.591 63.100 0.062 0.000 0.814 242 P CB -0.053 31.668 31.700 0.036 0.000 0.787 243 A N 0.172 123.034 122.820 0.068 0.000 2.981 243 A HA 0.379 4.701 4.320 0.004 0.000 0.280 243 A C 0.243 177.871 177.584 0.074 0.000 1.743 243 A CA 0.370 52.444 52.037 0.062 0.000 1.430 243 A CB -1.221 17.812 19.000 0.055 0.000 1.085 243 A HN 0.182 nan 8.150 nan 0.000 0.597 244 T N -0.403 114.200 114.554 0.081 0.000 2.889 244 T HA 0.507 4.859 4.350 0.004 0.000 0.315 244 T C 1.271 176.030 174.700 0.099 0.000 1.291 244 T CA 0.262 62.421 62.100 0.097 0.000 1.028 244 T CB 1.310 70.249 68.868 0.120 0.000 1.235 244 T HN 0.542 nan 8.240 nan 0.000 0.491 245 G N 0.967 109.834 108.800 0.112 0.000 2.403 245 G HA2 0.064 4.026 3.960 0.004 0.000 0.216 245 G HA3 0.064 4.026 3.960 0.004 0.000 0.216 245 G C 0.761 175.737 174.900 0.127 0.000 1.154 245 G CA 1.228 46.394 45.100 0.110 0.000 0.784 245 G HN 0.975 nan 8.290 nan 0.000 0.538 246 T N -0.114 114.536 114.554 0.160 0.000 3.427 246 T HA 0.522 4.874 4.350 0.004 0.000 0.306 246 T C -2.810 172.032 174.700 0.235 0.000 1.733 246 T CA -1.767 60.437 62.100 0.173 0.000 1.599 246 T CB 1.999 70.917 68.868 0.083 0.000 0.964 246 T HN 0.057 nan 8.240 nan 0.000 0.701 247 P HA 0.437 nan 4.420 nan 0.000 0.275 247 P C -0.718 176.648 177.300 0.109 0.000 1.227 247 P CA -0.369 62.811 63.100 0.133 0.000 0.781 247 P CB 1.582 33.338 31.700 0.094 0.000 0.906 248 V N 3.212 123.170 119.914 0.073 0.000 2.686 248 V HA 0.191 4.313 4.120 0.004 0.000 0.306 248 V C 0.709 176.816 176.094 0.022 0.000 1.065 248 V CA -1.015 61.304 62.300 0.031 0.000 0.894 248 V CB 1.883 33.687 31.823 -0.031 0.000 1.004 248 V HN 0.533 nan 8.190 nan 0.000 0.424 249 V N 1.565 121.489 119.914 0.017 0.000 3.096 249 V HA 0.758 4.880 4.120 0.004 0.000 0.306 249 V C 1.171 177.274 176.094 0.015 0.000 1.088 249 V CA 0.636 62.944 62.300 0.013 0.000 1.129 249 V CB 0.591 32.417 31.823 0.005 0.000 1.014 249 V HN 2.088 nan 8.190 nan 0.000 0.486 250 G N 1.496 110.310 108.800 0.024 0.000 2.212 250 G HA2 0.007 3.969 3.960 0.004 0.000 0.255 250 G HA3 0.007 3.969 3.960 0.004 0.000 0.255 250 G C 0.403 175.334 174.900 0.052 0.000 1.062 250 G CA 0.188 45.309 45.100 0.034 0.000 0.815 250 G HN 1.800 nan 8.290 nan 0.000 0.497 251 G N -1.252 107.595 108.800 0.078 0.000 2.532 251 G HA2 0.675 4.637 3.960 0.004 0.000 0.291 251 G HA3 0.675 4.637 3.960 0.004 0.000 0.291 251 G C 0.508 175.495 174.900 0.145 0.000 1.349 251 G CA -1.100 44.060 45.100 0.102 0.000 1.038 251 G HN 0.670 nan 8.290 nan 0.000 0.518 252 L N 0.661 121.970 121.223 0.144 0.000 2.456 252 L HA 0.230 4.572 4.340 0.004 0.000 0.272 252 L C 1.538 178.531 176.870 0.205 0.000 1.189 252 L CA -0.444 54.480 54.840 0.141 0.000 0.846 252 L CB 0.703 42.826 42.059 0.107 0.000 1.111 252 L HN 0.716 nan 8.230 nan 0.000 0.475 253 T N -1.265 113.380 114.554 0.151 0.000 2.788 253 T HA 0.035 4.387 4.350 0.004 0.000 0.287 253 T C 0.920 175.466 174.700 -0.258 0.000 1.007 253 T CA -0.230 61.923 62.100 0.088 0.000 1.005 253 T CB 0.563 69.494 68.868 0.104 0.000 1.012 253 T HN 0.503 nan 8.240 nan 0.000 0.530 254 Y N 1.275 120.947 120.300 -1.046 0.000 2.128 254 Y HA -0.128 4.424 4.550 0.003 0.000 0.284 254 Y C 2.878 178.582 175.900 -0.327 0.000 1.154 254 Y CA 1.697 59.302 58.100 -0.826 0.000 1.149 254 Y CB -0.194 37.648 38.460 -1.030 0.000 0.976 254 Y HN 0.619 nan 8.280 nan 0.000 0.505 255 R N 0.099 120.564 120.500 -0.057 0.000 2.083 255 R HA -0.188 4.154 4.340 0.004 0.000 0.237 255 R C 2.201 178.507 176.300 0.009 0.000 1.137 255 R CA 2.034 58.140 56.100 0.009 0.000 0.951 255 R CB -0.339 29.982 30.300 0.034 0.000 0.851 255 R HN 0.489 nan 8.270 nan 0.000 0.434 256 E N -0.558 119.645 120.200 0.006 0.000 2.110 256 E HA -0.127 4.225 4.350 0.004 0.000 0.193 256 E C 2.097 178.745 176.600 0.081 0.000 0.988 256 E CA 1.031 57.468 56.400 0.062 0.000 0.804 256 E CB -0.181 29.548 29.700 0.049 0.000 0.745 256 E HN 0.504 nan 8.360 nan 0.000 0.458 257 G N 1.382 110.186 108.800 0.006 0.000 2.446 257 G HA2 -0.248 3.714 3.960 0.004 0.000 0.217 257 G HA3 -0.248 3.714 3.960 0.004 0.000 0.217 257 G C 1.563 176.431 174.900 -0.053 0.000 1.168 257 G CA 0.531 45.652 45.100 0.035 0.000 0.771 257 G HN 0.100 nan 8.290 nan 0.000 0.551 258 L N -1.217 119.913 121.223 -0.154 0.000 2.156 258 L HA 0.016 4.358 4.340 0.004 0.000 0.208 258 L C 2.547 179.388 176.870 -0.049 0.000 1.095 258 L CA 0.718 55.467 54.840 -0.151 0.000 0.770 258 L CB -0.353 41.606 42.059 -0.167 0.000 0.914 258 L HN 0.271 nan 8.230 nan 0.000 0.439 259 Y N 0.869 121.128 120.300 -0.068 0.000 2.163 259 Y HA -0.224 4.327 4.550 0.003 0.000 0.288 259 Y C 2.398 178.283 175.900 -0.025 0.000 1.136 259 Y CA 1.386 59.463 58.100 -0.038 0.000 1.147 259 Y CB -0.115 38.327 38.460 -0.030 0.000 0.987 259 Y HN -0.024 nan 8.280 nan 0.000 0.509 260 I N -0.246 120.345 120.570 0.035 0.000 2.118 260 I HA -0.413 3.759 4.170 0.004 0.000 0.241 260 I C 2.496 178.564 176.117 -0.082 0.000 1.070 260 I CA 2.292 63.591 61.300 -0.002 0.000 1.327 260 I CB -0.803 37.261 38.000 0.107 0.000 1.034 260 I HN 0.395 nan 8.210 nan 0.000 0.405 261 T N -2.173 112.339 114.554 -0.069 0.000 2.904 261 T HA -0.118 4.235 4.350 0.004 0.000 0.267 261 T C 1.622 176.244 174.700 -0.129 0.000 1.059 261 T CA 1.067 63.102 62.100 -0.109 0.000 1.137 261 T CB -0.399 68.372 68.868 -0.161 0.000 0.879 261 T HN 0.404 nan 8.240 nan 0.000 0.467 262 E N 0.881 120.981 120.200 -0.167 0.000 2.072 262 E HA -0.120 4.232 4.350 0.004 0.000 0.191 262 E C 2.522 179.041 176.600 -0.135 0.000 0.985 262 E CA 1.081 57.400 56.400 -0.134 0.000 0.801 262 E CB -0.047 29.550 29.700 -0.171 0.000 0.750 262 E HN 0.465 nan 8.360 nan 0.000 0.452 263 E N 0.647 120.667 120.200 -0.301 0.000 2.110 263 E HA -0.140 4.212 4.350 0.004 0.000 0.193 263 E C 2.123 178.635 176.600 -0.147 0.000 0.988 263 E CA 0.710 56.945 56.400 -0.274 0.000 0.804 263 E CB -0.110 29.348 29.700 -0.403 0.000 0.745 263 E HN 0.360 nan 8.360 nan 0.000 0.458 264 I N 0.233 120.735 120.570 -0.114 0.000 2.315 264 I HA -0.274 3.898 4.170 0.004 0.000 0.248 264 I C 2.434 178.504 176.117 -0.079 0.000 1.117 264 I CA 0.885 62.137 61.300 -0.081 0.000 1.404 264 I CB -0.280 37.681 38.000 -0.065 0.000 1.071 264 I HN 0.075 nan 8.210 nan 0.000 0.419 265 Y N 2.317 122.520 120.300 -0.162 0.000 2.145 265 Y HA -0.263 4.289 4.550 0.004 0.000 0.286 265 Y C 2.324 178.164 175.900 -0.099 0.000 1.145 265 Y CA 1.615 59.627 58.100 -0.147 0.000 1.148 265 Y CB -0.315 38.053 38.460 -0.155 0.000 0.981 265 Y HN -0.028 nan 8.280 nan 0.000 0.507 266 K N -0.407 119.838 120.400 -0.259 0.000 2.281 266 K HA -0.151 4.171 4.320 0.004 0.000 0.203 266 K C 1.999 178.436 176.600 -0.271 0.000 1.046 266 K CA 1.642 57.752 56.287 -0.295 0.000 0.938 266 K CB -0.376 32.057 32.500 -0.110 0.000 0.737 266 K HN 0.601 nan 8.250 nan 0.000 0.458 267 T N -2.730 111.692 114.554 -0.220 0.000 2.951 267 T HA -0.001 4.351 4.350 0.004 0.000 0.268 267 T C 1.670 176.262 174.700 -0.181 0.000 1.073 267 T CA 0.937 62.944 62.100 -0.156 0.000 1.134 267 T CB -0.236 68.568 68.868 -0.105 0.000 0.884 267 T HN 0.355 nan 8.240 nan 0.000 0.479 268 G N 1.109 109.747 108.800 -0.270 0.000 2.162 268 G HA2 -0.229 3.734 3.960 0.004 0.000 0.260 268 G HA3 -0.229 3.734 3.960 0.004 0.000 0.260 268 G C 0.580 175.403 174.900 -0.128 0.000 0.976 268 G CA 0.455 45.413 45.100 -0.236 0.000 0.655 268 G HN 0.591 nan 8.290 nan 0.000 0.533 269 L N -0.321 120.837 121.223 -0.107 0.000 2.640 269 L HA 0.418 4.760 4.340 0.004 0.000 0.230 269 L C 1.188 178.033 176.870 -0.041 0.000 1.123 269 L CA -0.607 54.195 54.840 -0.063 0.000 0.900 269 L CB 0.274 42.304 42.059 -0.050 0.000 1.146 269 L HN 0.260 nan 8.230 nan 0.000 0.484 270 L N -0.394 120.801 121.223 -0.047 0.000 2.513 270 L HA -0.039 4.303 4.340 0.004 0.000 0.272 270 L C 1.098 177.973 176.870 0.009 0.000 1.187 270 L CA 0.922 55.744 54.840 -0.029 0.000 0.895 270 L CB 1.131 43.146 42.059 -0.074 0.000 1.147 270 L HN -0.044 nan 8.230 nan 0.000 0.483 271 S N 2.451 118.177 115.700 0.044 0.000 2.613 271 S HA 0.473 4.945 4.470 0.004 0.000 0.235 271 S C 0.390 174.946 174.600 -0.074 0.000 1.073 271 S CA 0.316 58.544 58.200 0.046 0.000 0.899 271 S CB 0.148 63.448 63.200 0.168 0.000 0.818 271 S HN 0.864 nan 8.310 nan 0.000 0.484 272 G N 1.374 110.167 108.800 -0.013 0.000 2.701 272 G HA2 0.629 4.591 3.960 0.004 0.000 0.300 272 G HA3 0.629 4.591 3.960 0.004 0.000 0.300 272 G C -2.170 172.521 174.900 -0.347 0.000 1.410 272 G CA -0.410 44.555 45.100 -0.224 0.000 1.014 272 G HN 0.300 nan 8.290 nan 0.000 0.509 273 L N 1.177 122.250 121.223 -0.250 0.000 2.431 273 L HA 0.731 5.073 4.340 0.004 0.000 0.266 273 L C -1.587 175.210 176.870 -0.120 0.000 0.978 273 L CA -0.810 53.905 54.840 -0.208 0.000 0.822 273 L CB 2.398 44.407 42.059 -0.082 0.000 1.310 273 L HN 0.413 nan 8.230 nan 0.000 0.409 274 D N 5.727 126.067 120.400 -0.101 0.000 2.505 274 D HA 0.480 5.122 4.640 0.004 0.000 0.249 274 D C -0.756 175.529 176.300 -0.025 0.000 1.082 274 D CA -0.043 53.946 54.000 -0.019 0.000 0.839 274 D CB 2.631 43.449 40.800 0.030 0.000 1.317 274 D HN 0.275 nan 8.370 nan 0.000 0.497 275 I N 3.277 123.834 120.570 -0.021 0.000 2.437 275 I HA 0.264 4.436 4.170 0.004 0.000 0.279 275 I C -0.277 175.821 176.117 -0.032 0.000 1.028 275 I CA -0.432 60.851 61.300 -0.028 0.000 1.142 275 I CB 0.609 38.586 38.000 -0.039 0.000 1.266 275 I HN 0.166 nan 8.210 nan 0.000 0.461 276 M N 4.537 124.085 119.600 -0.087 0.000 2.724 276 M HA 0.480 4.962 4.480 0.004 0.000 0.310 276 M C 0.733 177.006 176.300 -0.045 0.000 1.217 276 M CA -0.416 54.813 55.300 -0.119 0.000 0.894 276 M CB 1.227 33.592 32.600 -0.393 0.000 1.719 276 M HN 0.330 nan 8.290 nan 0.000 0.479 277 E N -1.201 119.010 120.200 0.018 0.000 3.286 277 E HA -0.114 4.238 4.350 0.004 0.000 0.292 277 E C -0.814 175.835 176.600 0.081 0.000 0.928 277 E CA 0.298 56.745 56.400 0.079 0.000 0.982 277 E CB -2.247 27.517 29.700 0.106 0.000 1.500 277 E HN 0.521 nan 8.360 nan 0.000 0.441 278 V N 2.246 122.198 119.914 0.064 0.000 2.415 278 V HA 0.143 4.266 4.120 0.004 0.000 0.267 278 V C 0.737 176.866 176.094 0.058 0.000 1.042 278 V CA -0.081 62.256 62.300 0.062 0.000 1.000 278 V CB 0.952 32.805 31.823 0.049 0.000 1.015 278 V HN 0.141 nan 8.190 nan 0.000 0.478 279 N N 7.543 126.279 118.700 0.059 0.000 2.626 279 N HA 0.364 5.106 4.740 0.004 0.000 0.249 279 N C -2.002 173.533 175.510 0.042 0.000 1.021 279 N CA -2.081 50.997 53.050 0.047 0.000 0.886 279 N CB 2.364 40.879 38.487 0.046 0.000 1.149 279 N HN 0.173 nan 8.380 nan 0.000 0.517 280 P HA -0.054 nan 4.420 nan 0.000 0.219 280 P C 0.901 178.218 177.300 0.028 0.000 1.146 280 P CA 1.064 64.183 63.100 0.033 0.000 0.808 280 P CB 0.433 32.151 31.700 0.029 0.000 0.779 281 S N -0.932 114.782 115.700 0.024 0.000 2.453 281 S HA 0.013 4.485 4.470 0.004 0.000 0.231 281 S C 1.463 176.075 174.600 0.021 0.000 1.005 281 S CA 0.764 58.976 58.200 0.019 0.000 0.949 281 S CB -0.704 62.504 63.200 0.014 0.000 0.774 281 S HN 0.190 nan 8.310 nan 0.000 0.510 282 L N 1.210 122.449 121.223 0.027 0.000 2.611 282 L HA 0.222 4.564 4.340 0.004 0.000 0.229 282 L C 1.191 178.080 176.870 0.031 0.000 1.137 282 L CA -0.407 54.451 54.840 0.030 0.000 0.901 282 L CB -0.460 41.622 42.059 0.038 0.000 1.098 282 L HN 0.194 nan 8.230 nan 0.000 0.456 283 G N 0.217 109.034 108.800 0.029 0.000 2.360 283 G HA2 0.101 4.063 3.960 0.004 0.000 0.279 283 G HA3 0.101 4.063 3.960 0.004 0.000 0.279 283 G C 0.670 175.583 174.900 0.021 0.000 1.189 283 G CA -0.365 44.752 45.100 0.028 0.000 0.941 283 G HN 0.206 nan 8.290 nan 0.000 0.445 284 K N 0.571 120.983 120.400 0.019 0.000 2.442 284 K HA -0.019 4.304 4.320 0.004 0.000 0.198 284 K C 1.153 177.760 176.600 0.012 0.000 1.044 284 K CA 1.199 57.494 56.287 0.014 0.000 0.948 284 K CB -0.043 32.464 32.500 0.012 0.000 0.762 284 K HN 0.695 nan 8.250 nan 0.000 0.472 285 T N -4.911 109.651 114.554 0.013 0.000 2.821 285 T HA 0.220 4.572 4.350 0.004 0.000 0.306 285 T C -2.684 172.024 174.700 0.014 0.000 1.313 285 T CA -1.686 60.421 62.100 0.011 0.000 1.012 285 T CB 1.980 70.853 68.868 0.008 0.000 1.298 285 T HN -0.355 nan 8.240 nan 0.000 0.502 286 P HA -0.058 nan 4.420 nan 0.000 0.218 286 P C 1.455 178.765 177.300 0.017 0.000 1.149 286 P CA 0.661 63.770 63.100 0.015 0.000 0.817 286 P CB 0.190 31.898 31.700 0.012 0.000 0.785 287 E N 0.556 120.765 120.200 0.015 0.000 2.150 287 E HA -0.205 4.147 4.350 0.004 0.000 0.193 287 E C 1.653 178.267 176.600 0.023 0.000 0.985 287 E CA 1.210 57.620 56.400 0.017 0.000 0.814 287 E CB -0.223 29.483 29.700 0.011 0.000 0.752 287 E HN 0.340 nan 8.360 nan 0.000 0.466 288 E N -0.005 120.209 120.200 0.023 0.000 2.150 288 E HA -0.114 4.238 4.350 0.004 0.000 0.193 288 E C 2.223 178.847 176.600 0.040 0.000 0.985 288 E CA 1.017 57.435 56.400 0.030 0.000 0.814 288 E CB 0.173 29.888 29.700 0.025 0.000 0.752 288 E HN 0.127 nan 8.360 nan 0.000 0.466 289 V N 1.496 121.431 119.914 0.035 0.000 2.270 289 V HA -0.255 3.868 4.120 0.004 0.000 0.245 289 V C 2.810 178.930 176.094 0.043 0.000 1.043 289 V CA 2.262 64.585 62.300 0.038 0.000 1.014 289 V CB -0.980 30.862 31.823 0.030 0.000 0.645 289 V HN 0.484 nan 8.190 nan 0.000 0.447 290 T N -0.991 113.585 114.554 0.037 0.000 2.788 290 T HA -0.284 4.068 4.350 0.004 0.000 0.268 290 T C 1.975 176.707 174.700 0.054 0.000 1.044 290 T CA 1.670 63.793 62.100 0.039 0.000 1.139 290 T CB -0.423 68.462 68.868 0.030 0.000 0.867 290 T HN 0.396 nan 8.240 nan 0.000 0.454 291 R N 0.864 121.399 120.500 0.059 0.000 2.081 291 R HA -0.101 4.242 4.340 0.004 0.000 0.235 291 R C 2.439 178.811 176.300 0.119 0.000 1.131 291 R CA 1.919 58.070 56.100 0.085 0.000 0.960 291 R CB -0.807 29.540 30.300 0.078 0.000 0.856 291 R HN 0.464 nan 8.270 nan 0.000 0.436 292 T N 0.456 115.070 114.554 0.101 0.000 2.701 292 T HA -0.087 4.265 4.350 0.004 0.000 0.263 292 T C 1.868 176.620 174.700 0.086 0.000 1.040 292 T CA 1.483 63.648 62.100 0.107 0.000 1.147 292 T CB -0.173 68.747 68.868 0.087 0.000 0.865 292 T HN 0.037 nan 8.240 nan 0.000 0.426 293 V N 2.638 122.591 119.914 0.065 0.000 2.343 293 V HA -0.169 3.953 4.120 0.004 0.000 0.247 293 V C 2.442 178.564 176.094 0.047 0.000 1.051 293 V CA 1.451 63.779 62.300 0.046 0.000 1.036 293 V CB -0.664 31.181 31.823 0.037 0.000 0.654 293 V HN 0.435 nan 8.190 nan 0.000 0.451 294 N N 0.169 118.909 118.700 0.066 0.000 2.166 294 N HA -0.140 4.602 4.740 0.004 0.000 0.186 294 N C 1.914 177.488 175.510 0.106 0.000 1.019 294 N CA 1.978 55.074 53.050 0.077 0.000 0.856 294 N CB -0.570 37.967 38.487 0.084 0.000 0.993 294 N HN 0.461 nan 8.380 nan 0.000 0.426 295 T N 0.872 115.516 114.554 0.150 0.000 2.777 295 T HA 0.010 4.362 4.350 0.004 0.000 0.266 295 T C 1.977 176.647 174.700 -0.049 0.000 1.040 295 T CA 1.192 63.383 62.100 0.153 0.000 1.141 295 T CB -0.276 68.739 68.868 0.245 0.000 0.868 295 T HN 0.324 nan 8.240 nan 0.000 0.444 296 A N 0.964 123.764 122.820 -0.033 0.000 1.933 296 A HA -0.049 4.274 4.320 0.004 0.000 0.218 296 A C 2.555 180.067 177.584 -0.120 0.000 1.175 296 A CA 1.275 53.248 52.037 -0.106 0.000 0.628 296 A CB -0.973 18.001 19.000 -0.044 0.000 0.814 296 A HN 0.356 nan 8.150 nan 0.000 0.444 297 V N -0.246 119.634 119.914 -0.056 0.000 2.358 297 V HA -0.223 3.899 4.120 0.004 0.000 0.246 297 V C 3.063 179.114 176.094 -0.071 0.000 1.047 297 V CA 1.849 64.122 62.300 -0.044 0.000 1.035 297 V CB -1.197 30.622 31.823 -0.008 0.000 0.658 297 V HN 0.617 nan 8.190 nan 0.000 0.452 298 A N 0.211 122.985 122.820 -0.076 0.000 1.883 298 A HA -0.187 4.135 4.320 0.004 0.000 0.217 298 A C 2.155 179.610 177.584 -0.215 0.000 1.186 298 A CA 1.868 53.840 52.037 -0.108 0.000 0.624 298 A CB -0.515 18.441 19.000 -0.074 0.000 0.822 298 A HN 0.397 nan 8.150 nan 0.000 0.444 299 I N 0.198 120.580 120.570 -0.313 0.000 2.179 299 I HA -0.194 3.978 4.170 0.004 0.000 0.242 299 I C 2.553 178.472 176.117 -0.330 0.000 1.088 299 I CA 2.122 63.169 61.300 -0.421 0.000 1.357 299 I CB -1.978 35.608 38.000 -0.690 0.000 1.051 299 I HN 0.275 nan 8.210 nan 0.000 0.409 300 T N 1.809 116.220 114.554 -0.238 0.000 2.708 300 T HA -0.133 4.219 4.350 0.004 0.000 0.266 300 T C 2.140 176.826 174.700 -0.025 0.000 1.037 300 T CA 1.160 63.193 62.100 -0.112 0.000 1.146 300 T CB -0.420 68.446 68.868 -0.004 0.000 0.865 300 T HN 0.244 nan 8.240 nan 0.000 0.435 301 L N 0.754 121.959 121.223 -0.030 0.000 2.131 301 L HA -0.099 4.243 4.340 0.004 0.000 0.210 301 L C 3.034 179.841 176.870 -0.104 0.000 1.092 301 L CA 1.155 55.991 54.840 -0.007 0.000 0.759 301 L CB -0.731 41.308 42.059 -0.034 0.000 0.903 301 L HN 0.264 nan 8.230 nan 0.000 0.435 302 A N -0.877 121.837 122.820 -0.176 0.000 1.930 302 A HA -0.194 4.128 4.320 0.004 0.000 0.217 302 A C 2.360 179.769 177.584 -0.292 0.000 1.175 302 A CA 1.541 53.443 52.037 -0.225 0.000 0.627 302 A CB -1.020 17.855 19.000 -0.208 0.000 0.815 302 A HN 0.529 nan 8.150 nan 0.000 0.443 303 C N -1.794 117.290 119.300 -0.359 0.000 2.419 303 C HA -0.027 4.435 4.460 0.004 0.000 0.281 303 C C 1.359 175.951 174.990 -0.663 0.000 1.336 303 C CA 0.454 59.151 59.018 -0.535 0.000 1.770 303 C CB -1.579 25.680 27.740 -0.803 0.000 1.929 303 C HN 0.575 nan 8.230 nan 0.000 0.509 304 F N 0.052 119.891 119.950 -0.185 0.000 2.772 304 F HA 0.429 4.959 4.527 0.004 0.000 0.302 304 F C 1.564 177.002 175.800 -0.603 0.000 1.136 304 F CA 0.535 58.406 58.000 -0.214 0.000 1.322 304 F CB -0.301 38.632 39.000 -0.111 0.000 0.967 304 F HN 0.263 nan 8.300 nan 0.000 0.513 305 G N -0.279 107.814 108.800 -1.180 0.000 2.352 305 G HA2 -0.211 3.751 3.960 0.004 0.000 0.204 305 G HA3 -0.211 3.751 3.960 0.004 0.000 0.204 305 G C 0.143 174.693 174.900 -0.583 0.000 1.004 305 G CA -0.653 43.623 45.100 -1.373 0.000 0.648 305 G HN 0.131 nan 8.290 nan 0.000 0.491 306 L N 2.103 123.123 121.223 -0.339 0.000 2.562 306 L HA 0.467 4.809 4.340 0.004 0.000 0.271 306 L C 0.844 177.619 176.870 -0.158 0.000 1.167 306 L CA 0.562 55.292 54.840 -0.184 0.000 0.917 306 L CB 0.638 42.625 42.059 -0.120 0.000 1.187 306 L HN 0.523 nan 8.230 nan 0.000 0.482 307 A N 5.021 127.780 122.820 -0.101 0.000 2.330 307 A HA 0.461 4.783 4.320 0.004 0.000 0.327 307 A C 0.890 178.459 177.584 -0.024 0.000 1.155 307 A CA -0.677 51.327 52.037 -0.055 0.000 0.803 307 A CB 1.095 20.082 19.000 -0.022 0.000 1.208 307 A HN 0.859 nan 8.150 nan 0.000 0.477 308 R N 0.637 121.133 120.500 -0.008 0.000 2.152 308 R HA -0.147 4.195 4.340 0.004 0.000 0.232 308 R C 1.577 177.884 176.300 0.013 0.000 1.117 308 R CA 1.860 57.965 56.100 0.010 0.000 0.981 308 R CB 0.011 30.328 30.300 0.028 0.000 0.870 308 R HN 0.964 nan 8.270 nan 0.000 0.451 309 E N -0.206 120.004 120.200 0.016 0.000 2.347 309 E HA 0.051 4.403 4.350 0.004 0.000 0.196 309 E C 0.577 177.183 176.600 0.010 0.000 1.008 309 E CA 0.523 56.934 56.400 0.017 0.000 0.852 309 E CB 0.250 29.967 29.700 0.027 0.000 0.783 309 E HN 0.230 nan 8.360 nan 0.000 0.505 310 G N -0.073 108.731 108.800 0.007 0.000 2.459 310 G HA2 -0.016 3.946 3.960 0.004 0.000 0.685 310 G HA3 -0.016 3.946 3.960 0.004 0.000 0.685 310 G C -1.620 173.292 174.900 0.020 0.000 1.303 310 G CA -0.566 44.535 45.100 0.003 0.000 0.907 310 G HN 0.181 nan 8.290 nan 0.000 0.632 311 N N 0.315 119.026 118.700 0.019 0.000 2.242 311 N HA 0.771 5.513 4.740 0.004 0.000 0.292 311 N C -0.654 174.897 175.510 0.068 0.000 1.125 311 N CA -0.772 52.294 53.050 0.026 0.000 0.783 311 N CB 1.802 40.281 38.487 -0.013 0.000 1.558 311 N HN 0.921 nan 8.380 nan 0.000 0.472 312 H N -1.170 117.882 119.070 -0.030 0.000 3.046 312 H HA 0.457 5.015 4.556 0.003 0.000 0.363 312 H C -1.225 174.192 175.328 0.148 0.000 1.203 312 H CA -0.739 55.300 56.048 -0.016 0.000 1.169 312 H CB 1.130 30.753 29.762 -0.232 0.000 1.851 312 H HN 0.331 nan 8.280 nan 0.000 0.546 313 K N 1.805 122.403 120.400 0.329 0.000 2.180 313 K HA 0.175 4.497 4.320 0.004 0.000 0.251 313 K C -2.052 174.653 176.600 0.176 0.000 1.014 313 K CA -1.631 54.762 56.287 0.176 0.000 0.913 313 K CB 0.456 33.057 32.500 0.167 0.000 1.008 313 K HN 0.447 nan 8.250 nan 0.000 0.490 314 P HA 0.093 nan 4.420 nan 0.000 0.231 314 P C -0.858 176.482 177.300 0.067 0.000 1.756 314 P CA 0.577 63.715 63.100 0.063 0.000 0.990 314 P CB -0.335 31.377 31.700 0.020 0.000 1.973 315 I N -0.549 120.084 120.570 0.105 0.000 3.074 315 I HA 0.342 4.514 4.170 0.004 0.000 0.310 315 I C -0.178 175.941 176.117 0.003 0.000 1.153 315 I CA -1.132 60.145 61.300 -0.039 0.000 0.993 315 I CB 2.230 40.079 38.000 -0.251 0.000 1.237 315 I HN -0.146 nan 8.210 nan 0.000 0.443 316 D N 1.578 121.944 120.400 -0.056 0.000 2.380 316 D HA 0.196 4.838 4.640 0.004 0.000 0.230 316 D C 0.166 176.431 176.300 -0.059 0.000 1.154 316 D CA 0.057 54.062 54.000 0.009 0.000 0.859 316 D CB 0.523 41.326 40.800 0.006 0.000 1.045 316 D HN 0.358 nan 8.370 nan 0.000 0.495 317 Y N 2.397 122.700 120.300 0.005 0.000 2.509 317 Y HA 0.012 4.564 4.550 0.004 0.000 0.293 317 Y C 1.887 177.780 175.900 -0.011 0.000 1.133 317 Y CA 0.556 58.653 58.100 -0.004 0.000 1.283 317 Y CB 0.293 38.739 38.460 -0.024 0.000 1.001 317 Y HN 0.414 nan 8.280 nan 0.000 0.555 318 L N -1.173 120.115 121.223 0.109 0.000 2.357 318 L HA 0.101 4.443 4.340 0.004 0.000 0.211 318 L C 0.309 177.196 176.870 0.028 0.000 1.075 318 L CA 0.165 55.041 54.840 0.060 0.000 0.830 318 L CB -0.372 41.713 42.059 0.044 0.000 0.996 318 L HN 0.201 nan 8.230 nan 0.000 0.467 319 N N 0.000 118.710 118.700 0.017 0.000 1.763 319 N HA 0.000 4.742 4.740 0.004 0.000 0.220 319 N CA 0.000 53.051 53.050 0.002 0.000 0.885 319 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667