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 2a0x_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYSE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFET DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESL DATA SEQUENCE EKANFEEVLA AGKQAAQKLE QFVSILMASI PL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.729 175.510 -1.302 0.000 1.280 3 N CA 0.000 52.207 53.050 -1.405 0.000 0.885 3 N CB 0.000 38.136 38.487 -0.585 0.000 1.341 4 G N 1.149 108.625 108.800 -2.207 0.000 2.985 4 G HA2 0.068 4.019 3.960 -0.014 0.000 0.209 4 G HA3 0.068 4.019 3.960 -0.014 0.000 0.209 4 G C -0.452 173.960 174.900 -0.814 0.000 1.165 4 G CA 0.695 45.058 45.100 -1.227 0.000 0.776 4 G HN 0.439 nan 8.290 nan 0.000 0.541 5 Y N 1.086 121.083 120.300 -0.505 0.000 2.361 5 Y HA 0.491 5.042 4.550 0.001 0.000 0.332 5 Y C 0.917 176.711 175.900 -0.176 0.000 1.101 5 Y CA -1.252 56.651 58.100 -0.330 0.000 1.137 5 Y CB 1.521 39.717 38.460 -0.440 0.000 1.207 5 Y HN -0.002 nan 8.280 nan 0.000 0.463 6 T N -1.507 113.080 114.554 0.056 0.000 2.944 6 T HA 0.161 4.503 4.350 -0.014 0.000 0.284 6 T C 0.730 175.602 174.700 0.287 0.000 1.010 6 T CA -0.543 61.647 62.100 0.150 0.000 1.025 6 T CB 0.733 69.657 68.868 0.094 0.000 1.079 6 T HN 0.640 nan 8.240 nan 0.000 0.516 7 Y N 1.266 121.739 120.300 0.289 0.000 2.151 7 Y HA -0.178 4.363 4.550 -0.015 0.000 0.284 7 Y C 2.432 178.510 175.900 0.297 0.000 1.166 7 Y CA 2.209 60.542 58.100 0.389 0.000 1.163 7 Y CB -0.362 38.179 38.460 0.135 0.000 0.974 7 Y HN 0.737 nan 8.280 nan 0.000 0.511 8 E N 0.168 120.473 120.200 0.176 0.000 2.097 8 E HA -0.240 4.102 4.350 -0.014 0.000 0.196 8 E C 1.818 178.424 176.600 0.009 0.000 1.000 8 E CA 1.567 58.005 56.400 0.064 0.000 0.804 8 E CB -0.449 29.304 29.700 0.089 0.000 0.740 8 E HN 0.637 nan 8.360 nan 0.000 0.454 9 D N 0.143 120.543 120.400 -0.001 0.000 2.104 9 D HA -0.163 4.468 4.640 -0.014 0.000 0.194 9 D C 2.047 178.330 176.300 -0.028 0.000 0.994 9 D CA 1.091 55.069 54.000 -0.038 0.000 0.830 9 D CB -0.466 40.300 40.800 -0.056 0.000 0.959 9 D HN 0.307 nan 8.370 nan 0.000 0.452 10 Y N 1.000 121.329 120.300 0.048 0.000 2.181 10 Y HA -0.139 4.403 4.550 -0.012 0.000 0.288 10 Y C 2.498 178.325 175.900 -0.121 0.000 1.146 10 Y CA 0.915 58.971 58.100 -0.074 0.000 1.164 10 Y CB -0.367 38.056 38.460 -0.062 0.000 0.982 10 Y HN -0.155 nan 8.280 nan 0.000 0.515 11 K N 0.504 120.874 120.400 -0.051 0.000 2.026 11 K HA -0.136 4.176 4.320 -0.014 0.000 0.208 11 K C 1.726 178.340 176.600 0.024 0.000 1.048 11 K CA 1.519 57.754 56.287 -0.087 0.000 0.929 11 K CB -0.283 32.115 32.500 -0.170 0.000 0.713 11 K HN 0.163 nan 8.250 nan 0.000 0.439 12 N N -0.434 118.292 118.700 0.044 0.000 2.166 12 N HA -0.118 4.613 4.740 -0.014 0.000 0.186 12 N C 1.581 177.174 175.510 0.139 0.000 1.019 12 N CA 1.635 54.738 53.050 0.088 0.000 0.856 12 N CB -0.516 38.012 38.487 0.068 0.000 0.993 12 N HN 0.216 nan 8.380 nan 0.000 0.426 13 T N 0.763 115.398 114.554 0.135 0.000 2.821 13 T HA 0.023 4.365 4.350 -0.014 0.000 0.267 13 T C 1.947 176.771 174.700 0.207 0.000 1.046 13 T CA 1.165 63.374 62.100 0.182 0.000 1.139 13 T CB -0.201 68.824 68.868 0.261 0.000 0.871 13 T HN 0.325 nan 8.240 nan 0.000 0.454 14 A N 1.721 124.625 122.820 0.140 0.000 1.873 14 A HA -0.095 4.217 4.320 -0.014 0.000 0.215 14 A C 2.163 179.827 177.584 0.134 0.000 1.186 14 A CA 1.404 53.518 52.037 0.128 0.000 0.616 14 A CB -0.486 18.559 19.000 0.075 0.000 0.823 14 A HN 0.539 nan 8.150 nan 0.000 0.442 15 E N -1.789 118.488 120.200 0.128 0.000 2.153 15 E HA -0.225 4.116 4.350 -0.014 0.000 0.194 15 E C 1.720 178.419 176.600 0.165 0.000 0.988 15 E CA 1.116 57.586 56.400 0.117 0.000 0.811 15 E CB -0.205 29.556 29.700 0.102 0.000 0.746 15 E HN 0.860 nan 8.360 nan 0.000 0.466 16 W N 1.369 122.688 121.300 0.031 0.000 2.379 16 W HA -0.114 4.540 4.660 -0.009 0.000 0.307 16 W C 1.763 178.293 176.519 0.018 0.000 1.200 16 W CA 1.148 58.513 57.345 0.033 0.000 1.297 16 W CB -0.219 29.200 29.460 -0.070 0.000 1.140 16 W HN -0.065 nan 8.180 nan 0.000 0.507 17 L N 0.161 121.501 121.223 0.194 0.000 2.017 17 L HA -0.261 4.071 4.340 -0.014 0.000 0.208 17 L C 2.526 179.299 176.870 -0.161 0.000 1.073 17 L CA 1.351 56.130 54.840 -0.101 0.000 0.745 17 L CB -1.078 41.011 42.059 0.051 0.000 0.894 17 L HN 0.041 nan 8.230 nan 0.000 0.432 18 L N -0.403 120.797 121.223 -0.038 0.000 2.127 18 L HA -0.196 4.136 4.340 -0.014 0.000 0.211 18 L C 2.489 179.309 176.870 -0.083 0.000 1.089 18 L CA 1.523 56.335 54.840 -0.046 0.000 0.757 18 L CB -0.471 41.592 42.059 0.006 0.000 0.899 18 L HN 0.406 nan 8.230 nan 0.000 0.434 19 S N -3.046 112.599 115.700 -0.091 0.000 2.575 19 S HA -0.012 4.450 4.470 -0.014 0.000 0.215 19 S C 1.054 175.452 174.600 -0.337 0.000 0.966 19 S CA -0.112 57.989 58.200 -0.164 0.000 0.911 19 S CB -0.194 62.922 63.200 -0.139 0.000 0.780 19 S HN 0.456 nan 8.310 nan 0.000 0.514 20 H N 0.338 119.189 119.070 -0.365 0.000 2.893 20 H HA 0.458 5.006 4.556 -0.013 0.000 0.270 20 H C -0.059 175.227 175.328 -0.071 0.000 1.095 20 H CA 0.209 56.070 56.048 -0.312 0.000 1.186 20 H CB 1.182 30.565 29.762 -0.631 0.000 1.562 20 H HN 0.375 nan 8.280 nan 0.000 0.536 21 T N -0.521 113.999 114.554 -0.057 0.000 2.956 21 T HA 0.173 4.514 4.350 -0.014 0.000 0.312 21 T C 0.255 174.891 174.700 -0.107 0.000 1.151 21 T CA -0.713 61.352 62.100 -0.058 0.000 1.024 21 T CB 1.051 69.823 68.868 -0.159 0.000 1.140 21 T HN -0.078 nan 8.240 nan 0.000 0.473 22 K N 1.496 121.821 120.400 -0.125 0.000 2.305 22 K HA 0.067 4.379 4.320 -0.014 0.000 0.199 22 K C 0.722 177.235 176.600 -0.146 0.000 1.047 22 K CA 0.431 56.630 56.287 -0.147 0.000 0.976 22 K CB -0.139 32.253 32.500 -0.181 0.000 0.765 22 K HN 0.624 nan 8.250 nan 0.000 0.474 23 H N 1.804 120.824 119.070 -0.084 0.000 2.972 23 H HA 0.061 4.609 4.556 -0.014 0.000 0.343 23 H C 0.255 175.563 175.328 -0.033 0.000 1.054 23 H CA 0.661 56.666 56.048 -0.072 0.000 1.412 23 H CB 0.577 30.293 29.762 -0.077 0.000 1.385 23 H HN -0.203 nan 8.280 nan 0.000 0.600 24 R N 3.679 124.262 120.500 0.137 0.000 2.576 24 R HA 0.228 4.559 4.340 -0.014 0.000 0.283 24 R C -2.572 173.794 176.300 0.110 0.000 1.493 24 R CA -1.781 54.389 56.100 0.116 0.000 1.170 24 R CB 1.396 31.741 30.300 0.075 0.000 1.189 24 R HN 0.537 nan 8.270 nan 0.000 0.542 25 P HA 0.115 nan 4.420 nan 0.000 0.275 25 P C -0.130 177.179 177.300 0.015 0.000 1.228 25 P CA -0.142 62.980 63.100 0.037 0.000 0.786 25 P CB 1.695 33.390 31.700 -0.009 0.000 0.927 26 Q N 1.407 121.201 119.800 -0.010 0.000 2.471 26 Q HA 0.136 4.467 4.340 -0.014 0.000 0.241 26 Q C -0.376 175.608 176.000 -0.027 0.000 0.886 26 Q CA 0.469 56.275 55.803 0.004 0.000 0.953 26 Q CB 0.740 29.494 28.738 0.028 0.000 1.108 26 Q HN 0.303 nan 8.270 nan 0.000 0.575 27 V N 1.985 121.860 119.914 -0.064 0.000 2.409 27 V HA 0.639 4.751 4.120 -0.014 0.000 0.291 27 V C -0.433 175.539 176.094 -0.205 0.000 1.020 27 V CA -0.685 61.562 62.300 -0.089 0.000 0.848 27 V CB 1.151 32.946 31.823 -0.045 0.000 0.990 27 V HN 0.289 nan 8.190 nan 0.000 0.430 28 A N 6.451 129.113 122.820 -0.264 0.000 2.290 28 A HA 0.881 5.193 4.320 -0.014 0.000 0.310 28 A C -0.551 176.851 177.584 -0.302 0.000 1.202 28 A CA -0.420 51.317 52.037 -0.500 0.000 0.837 28 A CB 0.411 18.949 19.000 -0.771 0.000 1.139 28 A HN 0.797 nan 8.150 nan 0.000 0.509 29 I N 3.121 123.511 120.570 -0.300 0.000 2.447 29 I HA 0.320 4.481 4.170 -0.014 0.000 0.287 29 I C -0.795 175.231 176.117 -0.151 0.000 1.023 29 I CA -0.239 60.953 61.300 -0.180 0.000 1.083 29 I CB 1.815 39.736 38.000 -0.132 0.000 1.245 29 I HN 0.503 nan 8.210 nan 0.000 0.434 30 I N 5.387 125.879 120.570 -0.129 0.000 2.312 30 I HA 0.265 4.427 4.170 -0.014 0.000 0.290 30 I C -0.271 175.766 176.117 -0.133 0.000 1.008 30 I CA -0.436 60.803 61.300 -0.101 0.000 1.226 30 I CB 1.095 39.038 38.000 -0.095 0.000 1.371 30 I HN 0.547 nan 8.210 nan 0.000 0.468 31 C N 5.763 125.007 119.300 -0.093 0.000 2.499 31 C HA 0.478 4.930 4.460 -0.014 0.000 0.386 31 C C 1.319 176.267 174.990 -0.070 0.000 1.293 31 C CA -0.574 58.394 59.018 -0.083 0.000 1.884 31 C CB -0.245 27.469 27.740 -0.043 0.000 2.509 31 C HN 0.933 nan 8.230 nan 0.000 0.566 32 G N 1.913 110.663 108.800 -0.083 0.000 2.588 32 G HA2 0.377 4.329 3.960 -0.014 0.000 0.278 32 G HA3 0.377 4.329 3.960 -0.014 0.000 0.278 32 G C 0.039 174.957 174.900 0.030 0.000 1.307 32 G CA -0.236 44.846 45.100 -0.031 0.000 1.016 32 G HN 0.803 nan 8.290 nan 0.000 0.503 33 S N -0.989 114.762 115.700 0.084 0.000 2.525 33 S HA 0.393 4.855 4.470 -0.014 0.000 0.285 33 S C 1.443 176.072 174.600 0.049 0.000 1.283 33 S CA 0.998 59.255 58.200 0.096 0.000 1.072 33 S CB -0.248 63.033 63.200 0.134 0.000 0.867 33 S HN 2.236 nan 8.310 nan 0.000 0.492 34 G N 3.752 112.575 108.800 0.038 0.000 2.176 34 G HA2 -0.185 3.767 3.960 -0.014 0.000 0.252 34 G HA3 -0.185 3.767 3.960 -0.014 0.000 0.252 34 G C 0.282 175.200 174.900 0.030 0.000 1.024 34 G CA 0.542 45.653 45.100 0.019 0.000 0.755 34 G HN 0.846 nan 8.290 nan 0.000 0.507 35 L N -0.826 120.415 121.223 0.030 0.000 3.259 35 L HA 0.331 4.662 4.340 -0.014 0.000 0.292 35 L C 2.354 179.238 176.870 0.023 0.000 1.219 35 L CA 0.343 55.203 54.840 0.034 0.000 1.035 35 L CB 0.150 42.221 42.059 0.020 0.000 1.424 35 L HN 0.190 nan 8.230 nan 0.000 0.603 36 G N 0.682 109.493 108.800 0.019 0.000 2.470 36 G HA2 -0.167 3.785 3.960 -0.014 0.000 0.220 36 G HA3 -0.167 3.785 3.960 -0.014 0.000 0.220 36 G C 1.513 176.421 174.900 0.013 0.000 1.121 36 G CA 0.817 45.923 45.100 0.010 0.000 0.766 36 G HN 0.453 nan 8.290 nan 0.000 0.553 37 G N 0.873 109.687 108.800 0.023 0.000 2.462 37 G HA2 -0.212 3.740 3.960 -0.014 0.000 0.220 37 G HA3 -0.212 3.740 3.960 -0.014 0.000 0.220 37 G C 1.652 176.569 174.900 0.028 0.000 1.121 37 G CA 0.581 45.697 45.100 0.026 0.000 0.758 37 G HN 0.446 nan 8.290 nan 0.000 0.559 38 L N 0.378 121.620 121.223 0.032 0.000 2.197 38 L HA -0.148 4.184 4.340 -0.014 0.000 0.215 38 L C 2.990 179.871 176.870 0.018 0.000 1.095 38 L CA 1.708 56.569 54.840 0.036 0.000 0.764 38 L CB -0.245 41.835 42.059 0.034 0.000 0.897 38 L HN 0.351 nan 8.230 nan 0.000 0.436 39 T N -1.302 113.255 114.554 0.004 0.000 3.007 39 T HA -0.172 4.170 4.350 -0.014 0.000 0.270 39 T C 1.325 176.028 174.700 0.005 0.000 1.107 39 T CA 1.366 63.462 62.100 -0.007 0.000 1.118 39 T CB -0.237 68.621 68.868 -0.016 0.000 0.889 39 T HN 0.419 nan 8.240 nan 0.000 0.506 40 D N 0.755 121.164 120.400 0.015 0.000 2.347 40 D HA 0.019 4.651 4.640 -0.014 0.000 0.215 40 D C 1.719 178.036 176.300 0.029 0.000 0.976 40 D CA 0.681 54.694 54.000 0.021 0.000 0.884 40 D CB 0.072 40.886 40.800 0.023 0.000 0.915 40 D HN 0.504 nan 8.370 nan 0.000 0.526 41 K N 0.199 120.619 120.400 0.033 0.000 2.404 41 K HA 0.172 4.483 4.320 -0.014 0.000 0.194 41 K C 0.716 177.346 176.600 0.050 0.000 1.023 41 K CA -0.067 56.245 56.287 0.043 0.000 1.094 41 K CB 0.852 33.382 32.500 0.049 0.000 0.841 41 K HN 0.068 nan 8.250 nan 0.000 0.523 42 L N 1.632 122.880 121.223 0.042 0.000 2.418 42 L HA 0.159 4.491 4.340 -0.014 0.000 0.265 42 L C 0.635 177.554 176.870 0.083 0.000 1.143 42 L CA -0.354 54.519 54.840 0.055 0.000 0.809 42 L CB 1.103 43.168 42.059 0.010 0.000 1.124 42 L HN 0.089 nan 8.230 nan 0.000 0.456 43 T N -1.468 113.173 114.554 0.145 0.000 2.887 43 T HA 0.318 4.660 4.350 -0.014 0.000 0.288 43 T C -0.134 174.721 174.700 0.258 0.000 1.021 43 T CA -0.702 61.498 62.100 0.166 0.000 1.000 43 T CB 1.830 70.790 68.868 0.154 0.000 1.034 43 T HN 0.637 nan 8.240 nan 0.000 0.467 44 Q N -0.409 119.520 119.800 0.215 0.000 2.487 44 Q HA -0.188 4.144 4.340 -0.014 0.000 0.279 44 Q C 0.267 176.419 176.000 0.254 0.000 1.228 44 Q CA 0.478 56.449 55.803 0.279 0.000 0.873 44 Q CB -1.700 27.317 28.738 0.464 0.000 1.260 44 Q HN 1.148 nan 8.270 nan 0.000 0.471 45 A N 1.010 123.902 122.820 0.118 0.000 2.477 45 A HA 0.285 4.597 4.320 -0.014 0.000 0.246 45 A C 0.176 177.781 177.584 0.034 0.000 1.078 45 A CA 0.412 52.465 52.037 0.027 0.000 0.770 45 A CB 0.596 19.605 19.000 0.015 0.000 1.011 45 A HN 0.362 nan 8.150 nan 0.000 0.494 46 Q N 1.898 121.694 119.800 -0.006 0.000 2.292 46 Q HA 0.580 4.912 4.340 -0.014 0.000 0.270 46 Q C -1.459 174.521 176.000 -0.033 0.000 1.024 46 Q CA -0.388 55.399 55.803 -0.026 0.000 0.768 46 Q CB 1.216 29.967 28.738 0.023 0.000 1.250 46 Q HN 0.752 nan 8.270 nan 0.000 0.447 47 I N 3.240 123.729 120.570 -0.135 0.000 2.437 47 I HA 0.423 4.585 4.170 -0.014 0.000 0.298 47 I C -0.856 175.118 176.117 -0.238 0.000 0.984 47 I CA -0.641 60.610 61.300 -0.082 0.000 1.214 47 I CB 0.939 38.907 38.000 -0.053 0.000 1.365 47 I HN 0.524 nan 8.210 nan 0.000 0.469 48 F N 2.992 123.017 119.950 0.124 0.000 2.536 48 F HA 0.316 4.835 4.527 -0.013 0.000 0.322 48 F C 0.030 175.860 175.800 0.050 0.000 1.144 48 F CA -0.882 57.200 58.000 0.137 0.000 0.924 48 F CB 1.364 40.507 39.000 0.239 0.000 1.181 48 F HN 0.363 nan 8.300 nan 0.000 0.438 49 D N 2.642 123.165 120.400 0.205 0.000 2.345 49 D HA 0.002 4.634 4.640 -0.014 0.000 0.247 49 D C 0.897 177.279 176.300 0.137 0.000 1.108 49 D CA 0.100 54.145 54.000 0.076 0.000 0.894 49 D CB 0.976 41.819 40.800 0.072 0.000 1.203 49 D HN 0.432 nan 8.370 nan 0.000 0.430 50 Y N 1.301 121.630 120.300 0.049 0.000 2.151 50 Y HA -0.259 4.283 4.550 -0.013 0.000 0.284 50 Y C 2.693 178.607 175.900 0.023 0.000 1.166 50 Y CA 1.100 59.197 58.100 -0.005 0.000 1.163 50 Y CB -1.204 37.434 38.460 0.298 0.000 0.974 50 Y HN 0.389 nan 8.280 nan 0.000 0.511 51 S N 0.376 116.220 115.700 0.241 0.000 2.420 51 S HA -0.256 4.205 4.470 -0.014 0.000 0.237 51 S C 1.515 176.144 174.600 0.049 0.000 1.023 51 S CA 1.540 59.827 58.200 0.146 0.000 0.991 51 S CB -0.694 62.584 63.200 0.129 0.000 0.792 51 S HN 0.789 nan 8.310 nan 0.000 0.488 52 E N 0.727 120.948 120.200 0.035 0.000 2.447 52 E HA 0.207 4.549 4.350 -0.014 0.000 0.195 52 E C 0.215 176.605 176.600 -0.350 0.000 1.028 52 E CA -0.174 56.204 56.400 -0.036 0.000 0.876 52 E CB -0.247 29.544 29.700 0.151 0.000 0.885 52 E HN 0.573 nan 8.360 nan 0.000 0.500 53 I N 3.017 123.376 120.570 -0.351 0.000 2.371 53 I HA 0.226 4.388 4.170 -0.014 0.000 0.290 53 I C -2.216 173.642 176.117 -0.433 0.000 1.028 53 I CA -2.652 58.266 61.300 -0.638 0.000 1.345 53 I CB 0.742 38.399 38.000 -0.572 0.000 1.407 53 I HN -0.211 nan 8.210 nan 0.000 0.501 54 P HA 0.020 nan 4.420 nan 0.000 0.264 54 P C -0.098 177.157 177.300 -0.074 0.000 1.183 54 P CA 0.527 63.419 63.100 -0.346 0.000 0.763 54 P CB 0.197 31.637 31.700 -0.434 0.000 0.807 55 N N -1.310 117.337 118.700 -0.088 0.000 2.936 55 N HA -0.238 4.494 4.740 -0.014 0.000 0.236 55 N C -0.257 175.030 175.510 -0.372 0.000 0.930 55 N CA 0.121 53.062 53.050 -0.182 0.000 0.966 55 N CB -1.614 36.736 38.487 -0.228 0.000 1.090 55 N HN 0.301 nan 8.380 nan 0.000 0.592 56 F N 1.885 121.680 119.950 -0.257 0.000 2.471 56 F HA 0.239 4.758 4.527 -0.013 0.000 0.353 56 F C -1.586 174.052 175.800 -0.270 0.000 1.113 56 F CA -1.660 56.218 58.000 -0.204 0.000 1.262 56 F CB 0.364 39.360 39.000 -0.007 0.000 1.146 56 F HN -0.188 nan 8.300 nan 0.000 0.578 57 P HA 0.060 nan 4.420 nan 0.000 0.267 57 P C -0.796 176.408 177.300 -0.160 0.000 1.205 57 P CA -0.102 62.677 63.100 -0.536 0.000 0.765 57 P CB 0.414 31.259 31.700 -1.424 0.000 0.828 58 R N 2.889 123.412 120.500 0.038 0.000 2.216 58 R HA 0.189 4.521 4.340 -0.014 0.000 0.332 58 R C 0.086 176.569 176.300 0.305 0.000 1.056 58 R CA -0.218 56.004 56.100 0.202 0.000 0.901 58 R CB 0.172 30.560 30.300 0.147 0.000 1.039 58 R HN 0.374 nan 8.270 nan 0.000 0.456 59 S N 3.400 119.370 115.700 0.449 0.000 2.752 59 S HA -0.075 4.386 4.470 -0.014 0.000 0.329 59 S C 1.551 176.315 174.600 0.273 0.000 1.204 59 S CA 0.291 58.771 58.200 0.468 0.000 1.252 59 S CB 0.095 63.569 63.200 0.457 0.000 1.053 59 S HN 0.795 nan 8.310 nan 0.000 0.533 60 T N 3.310 117.992 114.554 0.213 0.000 2.380 60 T HA -0.209 4.133 4.350 -0.014 0.000 0.239 60 T C 1.236 175.875 174.700 -0.101 0.000 1.367 60 T CA 2.125 64.261 62.100 0.059 0.000 1.235 60 T CB -0.853 68.006 68.868 -0.015 0.000 0.864 60 T HN 1.361 nan 8.240 nan 0.000 0.396 61 V N -2.681 117.128 119.914 -0.174 0.000 3.374 61 V HA 0.432 4.543 4.120 -0.014 0.000 0.486 61 V C -2.299 173.658 176.094 -0.227 0.000 1.595 61 V CA -1.084 60.971 62.300 -0.407 0.000 1.863 61 V CB 0.174 31.844 31.823 -0.255 0.000 1.242 61 V HN 0.334 nan 8.190 nan 0.000 0.631 62 P HA 0.366 nan 4.420 nan 0.000 0.237 62 P C 1.262 178.548 177.300 -0.023 0.000 1.178 62 P CA 1.768 64.853 63.100 -0.025 0.000 0.766 62 P CB 0.264 32.008 31.700 0.075 0.000 0.876 63 G N -2.926 105.833 108.800 -0.068 0.000 4.106 63 G HA2 -0.110 3.842 3.960 -0.014 0.000 0.220 63 G HA3 -0.110 3.842 3.960 -0.014 0.000 0.220 63 G C 0.272 175.226 174.900 0.090 0.000 0.853 63 G CA -0.109 45.000 45.100 0.015 0.000 0.920 63 G HN 0.120 nan 8.290 nan 0.000 0.715 64 H N -0.923 118.194 119.070 0.078 0.000 3.612 64 H HA -0.222 4.326 4.556 -0.015 0.000 0.212 64 H C 1.197 176.556 175.328 0.052 0.000 1.041 64 H CA 1.422 57.516 56.048 0.076 0.000 1.205 64 H CB -1.629 28.168 29.762 0.057 0.000 1.159 64 H HN 1.358 nan 8.280 nan 0.000 0.323 65 A N 1.209 124.100 122.820 0.118 0.000 2.478 65 A HA 0.591 4.903 4.320 -0.014 0.000 0.327 65 A C 1.010 178.567 177.584 -0.044 0.000 1.431 65 A CA 0.458 52.517 52.037 0.036 0.000 1.014 65 A CB 0.341 19.360 19.000 0.032 0.000 1.143 65 A HN 0.451 nan 8.150 nan 0.000 0.532 66 G N 2.815 111.518 108.800 -0.161 0.000 2.805 66 G HA2 0.573 4.524 3.960 -0.014 0.000 0.283 66 G HA3 0.573 4.524 3.960 -0.014 0.000 0.283 66 G C -0.495 173.678 174.900 -1.211 0.000 1.508 66 G CA -0.764 43.992 45.100 -0.573 0.000 1.042 66 G HN 0.970 nan 8.290 nan 0.000 0.543 67 R N 1.125 120.950 120.500 -1.124 0.000 2.795 67 R HA 0.781 5.113 4.340 -0.014 0.000 0.275 67 R C -1.822 174.306 176.300 -0.285 0.000 0.981 67 R CA -1.116 54.586 56.100 -0.663 0.000 0.917 67 R CB 2.012 32.169 30.300 -0.239 0.000 1.202 67 R HN 0.281 nan 8.270 nan 0.000 0.469 68 L N 2.351 123.618 121.223 0.073 0.000 2.280 68 L HA 0.423 4.754 4.340 -0.014 0.000 0.287 68 L C -1.228 175.748 176.870 0.177 0.000 1.023 68 L CA -0.603 54.372 54.840 0.225 0.000 0.819 68 L CB 1.979 44.239 42.059 0.335 0.000 1.212 68 L HN 0.576 nan 8.230 nan 0.000 0.420 69 V N 5.666 125.583 119.914 0.005 0.000 2.357 69 V HA 0.436 4.548 4.120 -0.014 0.000 0.284 69 V C -0.293 175.727 176.094 -0.125 0.000 1.018 69 V CA -0.559 61.750 62.300 0.015 0.000 0.841 69 V CB 1.005 32.810 31.823 -0.030 0.000 0.991 69 V HN 0.417 nan 8.190 nan 0.000 0.437 70 F N 2.771 122.646 119.950 -0.126 0.000 2.397 70 F HA 0.905 5.423 4.527 -0.015 0.000 0.331 70 F C 0.944 176.378 175.800 -0.609 0.000 1.090 70 F CA 0.209 58.006 58.000 -0.339 0.000 1.065 70 F CB 1.962 40.762 39.000 -0.335 0.000 1.184 70 F HN 0.734 nan 8.300 nan 0.000 0.499 71 G N 1.068 109.559 108.800 -0.514 0.000 2.325 71 G HA2 0.408 4.360 3.960 -0.014 0.000 0.295 71 G HA3 0.408 4.360 3.960 -0.014 0.000 0.295 71 G C -2.230 172.399 174.900 -0.452 0.000 1.274 71 G CA -0.965 43.848 45.100 -0.479 0.000 0.857 71 G HN 0.267 nan 8.290 nan 0.000 0.499 72 F N -0.149 119.828 119.950 0.045 0.000 2.458 72 F HA 0.718 5.238 4.527 -0.013 0.000 0.336 72 F C -0.086 175.731 175.800 0.028 0.000 1.114 72 F CA -0.764 57.269 58.000 0.055 0.000 0.987 72 F CB 2.217 41.265 39.000 0.081 0.000 1.130 72 F HN 0.340 nan 8.300 nan 0.000 0.458 73 L N 4.435 125.763 121.223 0.176 0.000 2.342 73 L HA 0.448 4.780 4.340 -0.014 0.000 0.276 73 L C 0.066 177.003 176.870 0.111 0.000 0.997 73 L CA -0.541 54.364 54.840 0.109 0.000 0.838 73 L CB 0.784 42.873 42.059 0.050 0.000 1.224 73 L HN 0.669 nan 8.230 nan 0.000 0.416 74 N N 4.411 123.171 118.700 0.100 0.000 2.698 74 N HA -0.195 4.537 4.740 -0.014 0.000 0.258 74 N C 0.921 176.477 175.510 0.077 0.000 0.978 74 N CA 1.657 54.752 53.050 0.076 0.000 0.777 74 N CB -0.816 37.707 38.487 0.060 0.000 0.907 74 N HN 1.285 nan 8.380 nan 0.000 0.543 75 G N -1.162 107.699 108.800 0.101 0.000 2.175 75 G HA2 -0.270 3.681 3.960 -0.014 0.000 0.244 75 G HA3 -0.270 3.681 3.960 -0.014 0.000 0.244 75 G C -0.129 174.862 174.900 0.150 0.000 0.982 75 G CA 0.333 45.490 45.100 0.095 0.000 0.641 75 G HN 0.539 nan 8.290 nan 0.000 0.527 76 R N 0.177 120.788 120.500 0.185 0.000 2.670 76 R HA 0.730 5.062 4.340 -0.014 0.000 0.289 76 R C 0.113 176.528 176.300 0.192 0.000 0.965 76 R CA -0.118 56.084 56.100 0.170 0.000 0.899 76 R CB 1.631 31.980 30.300 0.082 0.000 1.173 76 R HN 0.686 nan 8.270 nan 0.000 0.456 77 A N 2.492 125.397 122.820 0.142 0.000 2.395 77 A HA 0.351 4.662 4.320 -0.014 0.000 0.286 77 A C -0.024 177.489 177.584 -0.118 0.000 1.193 77 A CA -0.195 51.784 52.037 -0.096 0.000 0.852 77 A CB -0.299 18.687 19.000 -0.024 0.000 1.118 77 A HN 0.698 nan 8.150 nan 0.000 0.524 78 C N 1.165 120.347 119.300 -0.197 0.000 2.595 78 C HA 0.797 5.249 4.460 -0.014 0.000 0.338 78 C C 0.168 174.965 174.990 -0.321 0.000 1.219 78 C CA -0.577 58.315 59.018 -0.209 0.000 1.811 78 C CB 1.550 29.194 27.740 -0.160 0.000 2.313 78 C HN 0.773 nan 8.230 nan 0.000 0.499 79 V N 3.276 122.921 119.914 -0.449 0.000 2.569 79 V HA 0.597 4.708 4.120 -0.014 0.000 0.301 79 V C -0.940 174.814 176.094 -0.567 0.000 1.044 79 V CA -0.220 61.638 62.300 -0.737 0.000 0.874 79 V CB 1.365 32.548 31.823 -1.067 0.000 1.002 79 V HN 0.934 nan 8.190 nan 0.000 0.424 80 M N 7.003 126.365 119.600 -0.398 0.000 2.436 80 M HA 0.593 5.064 4.480 -0.014 0.000 0.331 80 M C -0.632 175.605 176.300 -0.103 0.000 1.135 80 M CA -0.467 54.695 55.300 -0.230 0.000 0.987 80 M CB 2.337 34.850 32.600 -0.144 0.000 1.687 80 M HN 0.439 nan 8.290 nan 0.000 0.445 81 M N 2.421 122.011 119.600 -0.016 0.000 2.088 81 M HA 0.268 4.739 4.480 -0.014 0.000 0.346 81 M C -0.570 175.764 176.300 0.057 0.000 1.111 81 M CA -0.168 55.216 55.300 0.140 0.000 1.017 81 M CB 1.231 33.938 32.600 0.179 0.000 1.568 81 M HN 0.578 nan 8.290 nan 0.000 0.445 82 Q N 2.739 122.559 119.800 0.033 0.000 2.430 82 Q HA 0.504 4.836 4.340 -0.014 0.000 0.245 82 Q C -0.442 175.536 176.000 -0.038 0.000 1.021 82 Q CA -0.199 55.587 55.803 -0.027 0.000 0.867 82 Q CB 1.270 29.971 28.738 -0.062 0.000 1.210 82 Q HN 0.990 nan 8.270 nan 0.000 0.487 83 G N 3.103 111.901 108.800 -0.003 0.000 3.355 83 G HA2 -0.148 3.804 3.960 -0.014 0.000 0.686 83 G HA3 -0.148 3.804 3.960 -0.014 0.000 0.686 83 G C -1.008 173.843 174.900 -0.082 0.000 1.097 83 G CA -0.655 44.447 45.100 0.002 0.000 0.881 83 G HN 0.678 nan 8.290 nan 0.000 0.550 84 R N 0.719 121.092 120.500 -0.211 0.000 2.892 84 R HA 0.903 5.235 4.340 -0.014 0.000 0.265 84 R C -0.688 175.221 176.300 -0.651 0.000 1.025 84 R CA -1.137 54.666 56.100 -0.496 0.000 0.982 84 R CB 1.000 31.074 30.300 -0.377 0.000 1.185 84 R HN 0.276 nan 8.270 nan 0.000 0.484 85 F N 0.318 120.034 119.950 -0.389 0.000 2.385 85 F HA 0.383 4.906 4.527 -0.007 0.000 0.336 85 F C 0.177 175.656 175.800 -0.535 0.000 1.100 85 F CA -0.454 57.277 58.000 -0.447 0.000 1.116 85 F CB 1.015 39.593 39.000 -0.703 0.000 1.166 85 F HN 0.461 nan 8.300 nan 0.000 0.511 86 H N 1.631 120.662 119.070 -0.066 0.000 2.569 86 H HA 0.321 4.868 4.556 -0.015 0.000 0.357 86 H C 0.890 176.062 175.328 -0.260 0.000 1.153 86 H CA -0.867 54.974 56.048 -0.344 0.000 1.193 86 H CB 1.750 30.863 29.762 -1.082 0.000 1.602 86 H HN 0.746 nan 8.280 nan 0.000 0.523 87 M N 1.620 121.164 119.600 -0.093 0.000 2.159 87 M HA -0.176 4.296 4.480 -0.014 0.000 0.263 87 M C 1.272 177.551 176.300 -0.036 0.000 1.063 87 M CA 1.674 56.949 55.300 -0.042 0.000 1.110 87 M CB -0.065 32.530 32.600 -0.008 0.000 1.374 87 M HN 0.834 nan 8.290 nan 0.000 0.411 88 Y N -0.165 120.179 120.300 0.074 0.000 2.483 88 Y HA -0.048 4.493 4.550 -0.014 0.000 0.291 88 Y C 1.389 177.271 175.900 -0.029 0.000 1.143 88 Y CA 1.191 59.289 58.100 -0.002 0.000 1.289 88 Y CB -1.569 36.865 38.460 -0.042 0.000 0.983 88 Y HN 0.392 nan 8.280 nan 0.000 0.556 89 E N 0.220 120.395 120.200 -0.041 0.000 2.427 89 E HA 0.155 4.496 4.350 -0.014 0.000 0.196 89 E C 1.691 178.143 176.600 -0.246 0.000 1.028 89 E CA 0.601 56.979 56.400 -0.037 0.000 0.864 89 E CB -0.160 29.538 29.700 -0.003 0.000 0.813 89 E HN 0.755 nan 8.360 nan 0.000 0.514 90 G N 0.389 109.061 108.800 -0.214 0.000 2.211 90 G HA2 -0.232 3.720 3.960 -0.014 0.000 0.201 90 G HA3 -0.232 3.720 3.960 -0.014 0.000 0.201 90 G C -0.245 174.461 174.900 -0.323 0.000 0.997 90 G CA -0.488 44.452 45.100 -0.267 0.000 0.652 90 G HN 0.161 nan 8.290 nan 0.000 0.500 91 Y N 2.928 123.099 120.300 -0.214 0.000 2.442 91 Y HA 0.428 4.970 4.550 -0.014 0.000 0.330 91 Y C -1.214 174.453 175.900 -0.387 0.000 1.129 91 Y CA -1.550 56.345 58.100 -0.342 0.000 1.365 91 Y CB 0.411 38.660 38.460 -0.352 0.000 1.233 91 Y HN 0.054 nan 8.280 nan 0.000 0.529 92 P HA 0.087 nan 4.420 nan 0.000 0.274 92 P C 0.513 177.520 177.300 -0.489 0.000 1.246 92 P CA -0.260 62.540 63.100 -0.500 0.000 0.795 92 P CB 1.174 32.375 31.700 -0.832 0.000 1.006 93 L N 0.134 121.203 121.223 -0.257 0.000 2.265 93 L HA -0.105 4.227 4.340 -0.014 0.000 0.215 93 L C 2.369 179.203 176.870 -0.059 0.000 1.117 93 L CA 1.164 55.926 54.840 -0.129 0.000 0.782 93 L CB -0.795 41.246 42.059 -0.030 0.000 0.914 93 L HN 0.583 nan 8.230 nan 0.000 0.441 94 W N -0.152 121.151 121.300 0.006 0.000 2.699 94 W HA -0.025 4.612 4.660 -0.039 0.000 0.249 94 W C 1.611 178.210 176.519 0.133 0.000 1.280 94 W CA 0.108 57.494 57.345 0.069 0.000 1.345 94 W CB -0.615 28.901 29.460 0.093 0.000 1.128 94 W HN 0.147 nan 8.180 nan 0.000 0.642 95 K N 0.830 121.078 120.400 -0.253 0.000 2.141 95 K HA -0.006 4.306 4.320 -0.014 0.000 0.202 95 K C 2.193 178.593 176.600 -0.333 0.000 1.045 95 K CA 0.691 56.809 56.287 -0.282 0.000 0.971 95 K CB -0.242 31.874 32.500 -0.641 0.000 0.795 95 K HN -0.127 nan 8.250 nan 0.000 0.459 96 V N 1.954 121.682 119.914 -0.310 0.000 2.324 96 V HA -0.259 3.853 4.120 -0.014 0.000 0.250 96 V C 2.225 178.252 176.094 -0.112 0.000 1.060 96 V CA 2.487 64.669 62.300 -0.196 0.000 1.042 96 V CB -0.743 30.994 31.823 -0.143 0.000 0.650 96 V HN 0.557 nan 8.190 nan 0.000 0.450 97 T N -3.531 110.966 114.554 -0.095 0.000 3.086 97 T HA 0.040 4.382 4.350 -0.014 0.000 0.250 97 T C 1.475 176.079 174.700 -0.161 0.000 1.074 97 T CA 0.100 62.127 62.100 -0.122 0.000 0.988 97 T CB -0.337 68.471 68.868 -0.100 0.000 0.988 97 T HN 0.328 nan 8.240 nan 0.000 0.530 98 F N 3.875 123.662 119.950 -0.271 0.000 2.091 98 F HA 0.043 4.565 4.527 -0.008 0.000 0.299 98 F C -1.118 174.372 175.800 -0.517 0.000 1.103 98 F CA 0.860 58.648 58.000 -0.353 0.000 1.228 98 F CB -1.203 37.453 39.000 -0.574 0.000 0.984 98 F HN 0.177 nan 8.300 nan 0.000 0.477 99 P HA -0.179 nan 4.420 nan 0.000 0.215 99 P C 2.141 178.617 177.300 -1.372 0.000 1.153 99 P CA 2.033 64.447 63.100 -1.143 0.000 0.853 99 P CB -0.115 31.081 31.700 -0.839 0.000 0.788 100 V N 0.015 119.427 119.914 -0.837 0.000 2.324 100 V HA -0.284 3.828 4.120 -0.014 0.000 0.250 100 V C 2.412 178.248 176.094 -0.429 0.000 1.060 100 V CA 1.926 63.928 62.300 -0.496 0.000 1.042 100 V CB -1.020 30.651 31.823 -0.253 0.000 0.650 100 V HN 0.112 nan 8.190 nan 0.000 0.450 101 R N -0.755 119.406 120.500 -0.566 0.000 2.148 101 R HA -0.047 4.285 4.340 -0.014 0.000 0.223 101 R C 2.161 178.246 176.300 -0.358 0.000 1.088 101 R CA 0.921 56.671 56.100 -0.583 0.000 0.985 101 R CB -0.291 29.317 30.300 -1.154 0.000 0.880 101 R HN 0.429 nan 8.270 nan 0.000 0.451 102 V N 0.537 120.133 119.914 -0.530 0.000 2.307 102 V HA -0.216 3.896 4.120 -0.014 0.000 0.245 102 V C 1.908 177.982 176.094 -0.033 0.000 1.045 102 V CA 1.596 63.696 62.300 -0.332 0.000 1.024 102 V CB -0.495 31.033 31.823 -0.492 0.000 0.651 102 V HN 0.113 nan 8.190 nan 0.000 0.449 103 F N 0.694 120.604 119.950 -0.066 0.000 2.120 103 F HA -0.198 4.322 4.527 -0.011 0.000 0.300 103 F C 2.484 178.300 175.800 0.026 0.000 1.095 103 F CA 1.820 59.812 58.000 -0.014 0.000 1.249 103 F CB -1.547 37.428 39.000 -0.042 0.000 0.995 103 F HN 0.337 nan 8.300 nan 0.000 0.480 104 H N 0.264 119.414 119.070 0.132 0.000 2.352 104 H HA -0.127 4.420 4.556 -0.014 0.000 0.299 104 H C 1.952 177.345 175.328 0.107 0.000 1.097 104 H CA 1.871 57.976 56.048 0.095 0.000 1.311 104 H CB -0.479 29.318 29.762 0.058 0.000 1.377 104 H HN 0.254 nan 8.280 nan 0.000 0.504 105 L N -0.043 121.149 121.223 -0.051 0.000 2.376 105 L HA -0.056 4.276 4.340 -0.014 0.000 0.219 105 L C 2.017 178.872 176.870 -0.023 0.000 1.133 105 L CA 0.383 55.168 54.840 -0.092 0.000 0.816 105 L CB -0.145 41.922 42.059 0.013 0.000 0.933 105 L HN 0.344 nan 8.230 nan 0.000 0.449 106 L N -0.552 120.704 121.223 0.056 0.000 2.418 106 L HA 0.092 4.423 4.340 -0.014 0.000 0.218 106 L C 1.438 178.345 176.870 0.062 0.000 1.125 106 L CA 0.784 55.686 54.840 0.103 0.000 0.835 106 L CB -0.196 41.992 42.059 0.216 0.000 0.953 106 L HN 0.484 nan 8.230 nan 0.000 0.454 107 G N -0.359 108.449 108.800 0.014 0.000 2.154 107 G HA2 -0.202 3.750 3.960 -0.014 0.000 0.186 107 G HA3 -0.202 3.750 3.960 -0.014 0.000 0.186 107 G C 0.103 175.023 174.900 0.034 0.000 1.000 107 G CA -0.262 44.840 45.100 0.004 0.000 0.664 107 G HN 0.020 nan 8.290 nan 0.000 0.513 108 V N 1.858 121.808 119.914 0.060 0.000 2.637 108 V HA 0.425 4.536 4.120 -0.014 0.000 0.296 108 V C 1.148 177.291 176.094 0.082 0.000 1.046 108 V CA 1.111 63.442 62.300 0.052 0.000 1.066 108 V CB 1.546 33.389 31.823 0.034 0.000 0.968 108 V HN 0.548 nan 8.190 nan 0.000 0.483 109 D N 0.915 121.349 120.400 0.057 0.000 2.500 109 D HA 0.117 4.749 4.640 -0.014 0.000 0.217 109 D C 0.198 176.528 176.300 0.049 0.000 1.159 109 D CA -0.034 54.007 54.000 0.069 0.000 0.828 109 D CB 0.600 41.435 40.800 0.058 0.000 1.039 109 D HN 0.477 nan 8.370 nan 0.000 0.512 110 T N 0.639 115.212 114.554 0.033 0.000 2.952 110 T HA 0.508 4.850 4.350 -0.014 0.000 0.305 110 T C -1.579 173.126 174.700 0.008 0.000 1.064 110 T CA -0.678 61.439 62.100 0.028 0.000 1.008 110 T CB 2.130 71.018 68.868 0.033 0.000 1.078 110 T HN 0.079 nan 8.240 nan 0.000 0.459 111 L N 3.903 125.135 121.223 0.016 0.000 2.349 111 L HA 0.780 5.112 4.340 -0.014 0.000 0.278 111 L C -1.312 175.548 176.870 -0.017 0.000 0.996 111 L CA -0.582 54.251 54.840 -0.012 0.000 0.825 111 L CB 1.484 43.541 42.059 -0.003 0.000 1.243 111 L HN 0.483 nan 8.230 nan 0.000 0.412 112 V N 5.908 125.789 119.914 -0.055 0.000 2.357 112 V HA 0.566 4.678 4.120 -0.014 0.000 0.284 112 V C -0.263 175.692 176.094 -0.231 0.000 1.018 112 V CA -0.604 61.623 62.300 -0.121 0.000 0.841 112 V CB 1.628 33.438 31.823 -0.022 0.000 0.991 112 V HN 0.626 nan 8.190 nan 0.000 0.437 113 V N 2.364 122.076 119.914 -0.337 0.000 2.513 113 V HA 0.994 5.105 4.120 -0.014 0.000 0.299 113 V C -0.038 175.727 176.094 -0.547 0.000 1.035 113 V CA -0.255 61.841 62.300 -0.340 0.000 0.889 113 V CB 1.606 33.282 31.823 -0.245 0.000 0.988 113 V HN 0.931 nan 8.190 nan 0.000 0.440 114 T N 1.500 115.750 114.554 -0.506 0.000 2.906 114 T HA 0.857 5.199 4.350 -0.014 0.000 0.295 114 T C -0.776 173.708 174.700 -0.361 0.000 1.061 114 T CA -0.436 61.266 62.100 -0.664 0.000 1.000 114 T CB 2.044 70.469 68.868 -0.737 0.000 1.103 114 T HN 1.456 nan 8.240 nan 0.000 0.486 115 N N -0.010 118.521 118.700 -0.281 0.000 3.116 115 N HA 0.646 5.378 4.740 -0.014 0.000 0.244 115 N C -1.464 174.047 175.510 0.003 0.000 1.485 115 N CA -0.967 52.026 53.050 -0.094 0.000 0.884 115 N CB 1.129 39.571 38.487 -0.076 0.000 1.415 115 N HN 1.002 nan 8.380 nan 0.000 0.524 116 A N -0.479 122.392 122.820 0.085 0.000 2.306 116 A HA 0.966 5.277 4.320 -0.014 0.000 0.330 116 A C -0.476 177.212 177.584 0.175 0.000 1.146 116 A CA -0.064 52.040 52.037 0.111 0.000 0.827 116 A CB 0.517 19.579 19.000 0.103 0.000 1.178 116 A HN 1.323 nan 8.150 nan 0.000 0.490 117 A N 0.194 123.113 122.820 0.164 0.000 2.612 117 A HA 0.739 5.051 4.320 -0.014 0.000 0.293 117 A C -0.047 177.613 177.584 0.126 0.000 1.075 117 A CA -0.037 52.113 52.037 0.189 0.000 0.680 117 A CB 0.837 20.002 19.000 0.274 0.000 1.279 117 A HN 1.979 nan 8.150 nan 0.000 0.411 118 G N -0.061 108.796 108.800 0.095 0.000 2.372 118 G HA2 0.545 4.497 3.960 -0.014 0.000 0.283 118 G HA3 0.545 4.497 3.960 -0.014 0.000 0.283 118 G C 0.344 175.285 174.900 0.069 0.000 1.177 118 G CA 0.219 45.347 45.100 0.047 0.000 0.842 118 G HN 1.346 nan 8.290 nan 0.000 0.503 119 G N 0.636 109.486 108.800 0.084 0.000 2.355 119 G HA2 0.419 4.370 3.960 -0.014 0.000 0.276 119 G HA3 0.419 4.370 3.960 -0.014 0.000 0.276 119 G C 0.709 175.606 174.900 -0.006 0.000 1.198 119 G CA -0.529 44.651 45.100 0.133 0.000 0.876 119 G HN 0.526 nan 8.290 nan 0.000 0.478 120 L N 2.128 123.300 121.223 -0.086 0.000 2.388 120 L HA 0.174 4.505 4.340 -0.014 0.000 0.209 120 L C 1.340 178.072 176.870 -0.230 0.000 1.061 120 L CA -0.185 54.574 54.840 -0.135 0.000 0.834 120 L CB -0.017 41.970 42.059 -0.120 0.000 1.029 120 L HN 0.426 nan 8.230 nan 0.000 0.473 121 N N 1.947 120.375 118.700 -0.454 0.000 2.452 121 N HA 0.022 4.754 4.740 -0.014 0.000 0.266 121 N C -1.687 173.572 175.510 -0.419 0.000 1.175 121 N CA -1.173 51.517 53.050 -0.600 0.000 0.945 121 N CB 1.499 39.236 38.487 -1.250 0.000 1.063 121 N HN -0.028 nan 8.380 nan 0.000 0.472 122 P HA -0.129 nan 4.420 nan 0.000 0.222 122 P C 0.569 177.844 177.300 -0.042 0.000 1.147 122 P CA 1.222 64.258 63.100 -0.105 0.000 0.790 122 P CB 0.461 32.113 31.700 -0.079 0.000 0.780 123 K N -1.221 119.148 120.400 -0.051 0.000 2.097 123 K HA -0.038 4.274 4.320 -0.014 0.000 0.206 123 K C 0.907 177.665 176.600 0.263 0.000 1.049 123 K CA 0.519 56.861 56.287 0.093 0.000 0.933 123 K CB -0.389 32.189 32.500 0.130 0.000 0.717 123 K HN 0.093 nan 8.250 nan 0.000 0.442 124 F N 2.195 122.137 119.950 -0.014 0.000 2.553 124 F HA 0.035 4.554 4.527 -0.014 0.000 0.356 124 F C 0.900 176.692 175.800 -0.014 0.000 1.142 124 F CA -0.206 57.785 58.000 -0.015 0.000 1.322 124 F CB 0.150 39.142 39.000 -0.013 0.000 1.126 124 F HN -0.056 nan 8.300 nan 0.000 0.599 125 E N 0.546 120.838 120.200 0.153 0.000 2.343 125 E HA 0.341 4.683 4.350 -0.014 0.000 0.270 125 E C -0.963 175.662 176.600 0.041 0.000 0.895 125 E CA -0.980 55.465 56.400 0.075 0.000 0.767 125 E CB 2.519 32.246 29.700 0.045 0.000 1.248 125 E HN 0.160 nan 8.360 nan 0.000 0.440 126 V N 1.375 121.307 119.914 0.030 0.000 2.720 126 V HA 0.209 4.320 4.120 -0.014 0.000 0.307 126 V C 1.541 177.639 176.094 0.006 0.000 1.071 126 V CA 2.022 64.331 62.300 0.015 0.000 1.199 126 V CB 0.265 32.090 31.823 0.005 0.000 0.900 126 V HN 1.042 nan 8.190 nan 0.000 0.494 127 G N 3.555 112.356 108.800 0.003 0.000 2.258 127 G HA2 -0.198 3.754 3.960 -0.014 0.000 0.233 127 G HA3 -0.198 3.754 3.960 -0.014 0.000 0.233 127 G C -0.009 174.879 174.900 -0.021 0.000 1.006 127 G CA 0.079 45.181 45.100 0.004 0.000 0.620 127 G HN 0.696 nan 8.290 nan 0.000 0.511 128 D N 0.935 121.297 120.400 -0.063 0.000 2.400 128 D HA 0.443 5.075 4.640 -0.014 0.000 0.238 128 D C 0.745 176.928 176.300 -0.194 0.000 1.157 128 D CA 0.297 54.200 54.000 -0.162 0.000 0.889 128 D CB 0.543 41.184 40.800 -0.266 0.000 1.199 128 D HN 0.173 nan 8.370 nan 0.000 0.436 129 I N 1.914 122.301 120.570 -0.305 0.000 2.389 129 I HA 0.258 4.420 4.170 -0.014 0.000 0.288 129 I C -0.115 175.791 176.117 -0.353 0.000 0.999 129 I CA -0.424 60.710 61.300 -0.276 0.000 1.129 129 I CB 1.084 38.827 38.000 -0.428 0.000 1.288 129 I HN 0.284 nan 8.210 nan 0.000 0.444 130 M N 7.267 126.751 119.600 -0.194 0.000 2.114 130 M HA 0.362 4.834 4.480 -0.014 0.000 0.332 130 M C -1.218 175.088 176.300 0.010 0.000 1.014 130 M CA -0.957 54.231 55.300 -0.186 0.000 0.956 130 M CB 1.557 34.063 32.600 -0.158 0.000 1.551 130 M HN 0.457 nan 8.290 nan 0.000 0.427 131 L N 6.680 127.900 121.223 -0.005 0.000 2.416 131 L HA 0.350 4.682 4.340 -0.014 0.000 0.272 131 L C -0.955 175.948 176.870 0.054 0.000 1.161 131 L CA 0.502 55.411 54.840 0.115 0.000 0.845 131 L CB 0.426 42.552 42.059 0.112 0.000 1.119 131 L HN 0.650 nan 8.230 nan 0.000 0.464 132 I N 5.922 126.491 120.570 -0.001 0.000 2.322 132 I HA 0.214 4.375 4.170 -0.014 0.000 0.292 132 I C 1.051 176.963 176.117 -0.341 0.000 1.060 132 I CA -0.159 61.002 61.300 -0.232 0.000 1.309 132 I CB 0.786 38.505 38.000 -0.468 0.000 1.415 132 I HN 0.728 nan 8.210 nan 0.000 0.492 133 R N 3.298 123.666 120.500 -0.221 0.000 2.189 133 R HA 0.152 4.483 4.340 -0.014 0.000 0.203 133 R C -0.007 176.203 176.300 -0.149 0.000 1.012 133 R CA 0.795 56.831 56.100 -0.105 0.000 1.015 133 R CB 0.371 30.669 30.300 -0.002 0.000 0.938 133 R HN 0.691 nan 8.270 nan 0.000 0.472 134 D N -1.449 118.786 120.400 -0.275 0.000 2.692 134 D HA 0.141 4.773 4.640 -0.014 0.000 0.290 134 D C -1.682 174.583 176.300 -0.059 0.000 1.281 134 D CA -0.478 53.447 54.000 -0.125 0.000 0.804 134 D CB 1.182 41.983 40.800 0.001 0.000 1.331 134 D HN 0.312 nan 8.370 nan 0.000 0.432 135 H N -1.098 118.050 119.070 0.130 0.000 2.980 135 H HA 0.670 5.219 4.556 -0.013 0.000 0.367 135 H C -1.018 174.372 175.328 0.103 0.000 1.206 135 H CA -0.981 55.158 56.048 0.152 0.000 1.126 135 H CB 1.411 31.332 29.762 0.265 0.000 1.838 135 H HN 0.220 nan 8.280 nan 0.000 0.552 136 I N 2.425 123.167 120.570 0.287 0.000 2.382 136 I HA 0.068 4.230 4.170 -0.014 0.000 0.285 136 I C -0.206 175.851 176.117 -0.100 0.000 1.007 136 I CA -0.659 60.700 61.300 0.098 0.000 1.142 136 I CB 1.400 39.426 38.000 0.042 0.000 1.289 136 I HN 0.512 nan 8.210 nan 0.000 0.453 137 N N 7.282 125.820 118.700 -0.270 0.000 3.034 137 N HA 0.242 4.974 4.740 -0.014 0.000 0.265 137 N C 0.900 176.033 175.510 -0.628 0.000 1.166 137 N CA -0.021 52.788 53.050 -0.401 0.000 1.081 137 N CB 0.398 38.687 38.487 -0.330 0.000 1.378 137 N HN 0.631 nan 8.380 nan 0.000 0.520 138 L N 1.761 122.722 121.223 -0.436 0.000 2.013 138 L HA -0.121 4.211 4.340 -0.014 0.000 0.212 138 L C -0.570 176.208 176.870 -0.154 0.000 1.073 138 L CA 1.487 56.148 54.840 -0.299 0.000 0.753 138 L CB -1.331 40.675 42.059 -0.088 0.000 0.890 138 L HN 0.356 nan 8.230 nan 0.000 0.432 139 P HA -0.130 nan 4.420 nan 0.000 0.216 139 P C 1.570 178.855 177.300 -0.026 0.000 1.150 139 P CA 1.651 64.728 63.100 -0.037 0.000 0.837 139 P CB -0.189 31.491 31.700 -0.034 0.000 0.786 140 G N -1.032 107.710 108.800 -0.098 0.000 2.442 140 G HA2 -0.262 3.689 3.960 -0.014 0.000 0.219 140 G HA3 -0.262 3.689 3.960 -0.014 0.000 0.219 140 G C 1.139 176.101 174.900 0.103 0.000 1.141 140 G CA 0.396 45.474 45.100 -0.037 0.000 0.763 140 G HN 0.117 nan 8.290 nan 0.000 0.554 141 F N 1.895 121.869 119.950 0.039 0.000 2.202 141 F HA -0.021 4.497 4.527 -0.015 0.000 0.301 141 F C 2.815 178.634 175.800 0.033 0.000 1.082 141 F CA 0.981 59.004 58.000 0.039 0.000 1.313 141 F CB -0.551 38.471 39.000 0.036 0.000 1.024 141 F HN 0.097 nan 8.300 nan 0.000 0.495 142 S N -1.473 114.359 115.700 0.219 0.000 2.528 142 S HA 0.343 4.805 4.470 -0.014 0.000 0.219 142 S C 1.899 176.556 174.600 0.094 0.000 0.985 142 S CA 0.692 58.970 58.200 0.131 0.000 0.914 142 S CB 0.280 63.540 63.200 0.101 0.000 0.776 142 S HN 0.563 nan 8.310 nan 0.000 0.526 143 G N 0.760 109.616 108.800 0.093 0.000 2.421 143 G HA2 -0.141 3.811 3.960 -0.014 0.000 0.188 143 G HA3 -0.141 3.811 3.960 -0.014 0.000 0.188 143 G C -0.050 174.886 174.900 0.059 0.000 1.001 143 G CA -0.640 44.504 45.100 0.074 0.000 0.693 143 G HN 0.303 nan 8.290 nan 0.000 0.479 144 Q N 1.605 121.434 119.800 0.047 0.000 2.837 144 Q HA 0.244 4.575 4.340 -0.014 0.000 0.235 144 Q C -0.434 175.575 176.000 0.016 0.000 1.348 144 Q CA 0.094 55.915 55.803 0.030 0.000 0.990 144 Q CB 0.123 28.870 28.738 0.016 0.000 1.570 144 Q HN 0.520 nan 8.270 nan 0.000 0.575 145 N N 2.269 120.985 118.700 0.028 0.000 2.346 145 N HA 0.238 4.970 4.740 -0.014 0.000 0.289 145 N C -2.013 173.507 175.510 0.018 0.000 1.027 145 N CA -1.867 51.191 53.050 0.013 0.000 0.864 145 N CB 2.109 40.613 38.487 0.029 0.000 1.370 145 N HN -0.003 nan 8.380 nan 0.000 0.481 146 P HA -0.081 nan 4.420 nan 0.000 0.223 146 P C 1.059 178.354 177.300 -0.009 0.000 1.144 146 P CA 0.918 64.025 63.100 0.012 0.000 0.783 146 P CB 0.521 32.205 31.700 -0.028 0.000 0.771 147 L N -1.330 119.854 121.223 -0.064 0.000 2.591 147 L HA 0.150 4.482 4.340 -0.014 0.000 0.228 147 L C 1.692 178.521 176.870 -0.068 0.000 1.133 147 L CA -0.371 54.388 54.840 -0.134 0.000 0.880 147 L CB -0.487 41.429 42.059 -0.237 0.000 1.033 147 L HN -0.095 nan 8.230 nan 0.000 0.450 148 R N 1.405 121.903 120.500 -0.005 0.000 2.585 148 R HA 0.332 4.663 4.340 -0.014 0.000 0.275 148 R C 0.242 176.544 176.300 0.003 0.000 1.018 148 R CA 1.031 57.140 56.100 0.014 0.000 1.072 148 R CB 0.210 30.539 30.300 0.048 0.000 0.953 148 R HN 0.222 nan 8.270 nan 0.000 0.419 149 G N 4.008 112.801 108.800 -0.012 0.000 2.462 149 G HA2 -0.133 3.819 3.960 -0.014 0.000 0.685 149 G HA3 -0.133 3.819 3.960 -0.014 0.000 0.685 149 G C -2.697 172.182 174.900 -0.034 0.000 1.295 149 G CA -0.742 44.341 45.100 -0.028 0.000 0.941 149 G HN 0.617 nan 8.290 nan 0.000 0.554 150 P HA 0.216 nan 4.420 nan 0.000 0.266 150 P C -0.211 177.081 177.300 -0.014 0.000 1.195 150 P CA -0.019 63.066 63.100 -0.026 0.000 0.768 150 P CB 0.601 32.291 31.700 -0.017 0.000 0.838 151 N N 1.451 120.134 118.700 -0.028 0.000 2.498 151 N HA 0.098 4.830 4.740 -0.014 0.000 0.287 151 N C -0.775 174.765 175.510 0.050 0.000 1.097 151 N CA -0.333 52.719 53.050 0.003 0.000 0.973 151 N CB 0.547 39.005 38.487 -0.047 0.000 1.153 151 N HN 0.244 nan 8.380 nan 0.000 0.472 152 D N 2.144 122.627 120.400 0.140 0.000 2.392 152 D HA 0.092 4.723 4.640 -0.014 0.000 0.228 152 D C 0.454 176.777 176.300 0.037 0.000 1.074 152 D CA -0.245 53.805 54.000 0.084 0.000 0.838 152 D CB 1.244 42.143 40.800 0.165 0.000 1.067 152 D HN 0.640 nan 8.370 nan 0.000 0.511 153 E N 2.946 123.114 120.200 -0.054 0.000 2.171 153 E HA -0.187 4.155 4.350 -0.014 0.000 0.197 153 E C 1.612 178.127 176.600 -0.141 0.000 0.997 153 E CA 1.280 57.632 56.400 -0.081 0.000 0.810 153 E CB 0.214 29.860 29.700 -0.091 0.000 0.738 153 E HN 0.420 nan 8.360 nan 0.000 0.467 154 R N -1.293 119.047 120.500 -0.268 0.000 2.193 154 R HA -0.112 4.220 4.340 -0.014 0.000 0.229 154 R C 1.376 177.498 176.300 -0.297 0.000 1.110 154 R CA 1.098 56.971 56.100 -0.378 0.000 0.988 154 R CB -0.103 29.738 30.300 -0.764 0.000 0.871 154 R HN 0.226 nan 8.270 nan 0.000 0.458 155 F N -1.306 118.604 119.950 -0.067 0.000 2.383 155 F HA 0.319 4.837 4.527 -0.015 0.000 0.287 155 F C 1.401 176.945 175.800 -0.426 0.000 1.069 155 F CA 0.754 58.665 58.000 -0.149 0.000 1.402 155 F CB 0.218 39.195 39.000 -0.037 0.000 1.116 155 F HN 0.045 nan 8.300 nan 0.000 0.549 156 G N -1.152 107.473 108.800 -0.292 0.000 2.341 156 G HA2 0.208 4.160 3.960 -0.014 0.000 0.299 156 G HA3 0.208 4.160 3.960 -0.014 0.000 0.299 156 G C -1.848 172.909 174.900 -0.239 0.000 1.274 156 G CA -0.894 43.855 45.100 -0.585 0.000 0.853 156 G HN -0.197 nan 8.290 nan 0.000 0.493 157 D N -0.542 119.771 120.400 -0.144 0.000 2.354 157 D HA 0.371 5.003 4.640 -0.014 0.000 0.247 157 D C 1.442 177.798 176.300 0.093 0.000 1.138 157 D CA -0.477 53.531 54.000 0.013 0.000 0.958 157 D CB 1.861 42.677 40.800 0.027 0.000 1.144 157 D HN 0.446 nan 8.370 nan 0.000 0.458 158 R N 0.243 120.672 120.500 -0.120 0.000 2.092 158 R HA -0.062 4.269 4.340 -0.014 0.000 0.231 158 R C 0.108 176.066 176.300 -0.569 0.000 1.119 158 R CA 1.365 57.196 56.100 -0.447 0.000 0.970 158 R CB -0.126 29.682 30.300 -0.820 0.000 0.864 158 R HN 0.321 nan 8.270 nan 0.000 0.440 159 F N 2.760 122.759 119.950 0.082 0.000 2.449 159 F HA 0.428 4.947 4.527 -0.013 0.000 0.329 159 F C -1.970 173.876 175.800 0.077 0.000 1.245 159 F CA -2.940 55.101 58.000 0.068 0.000 1.193 159 F CB 0.713 39.742 39.000 0.049 0.000 1.425 159 F HN 0.010 nan 8.300 nan 0.000 0.544 160 P HA 0.397 nan 4.420 nan 0.000 0.275 160 P C -0.460 176.925 177.300 0.141 0.000 1.228 160 P CA -0.238 62.964 63.100 0.171 0.000 0.786 160 P CB 1.623 33.446 31.700 0.205 0.000 0.927 161 A N 3.020 125.900 122.820 0.100 0.000 2.322 161 A HA 0.490 4.802 4.320 -0.014 0.000 0.269 161 A C 0.849 178.468 177.584 0.057 0.000 1.094 161 A CA -0.364 51.720 52.037 0.079 0.000 0.807 161 A CB 0.262 19.297 19.000 0.058 0.000 1.047 161 A HN 0.539 nan 8.150 nan 0.000 0.487 162 M N 1.360 120.991 119.600 0.052 0.000 2.260 162 M HA 0.023 4.495 4.480 -0.014 0.000 0.326 162 M C 1.788 178.081 176.300 -0.011 0.000 0.930 162 M CA 0.859 56.169 55.300 0.017 0.000 1.051 162 M CB -0.656 31.979 32.600 0.058 0.000 1.748 162 M HN 0.920 nan 8.290 nan 0.000 0.606 163 S N 1.234 116.947 115.700 0.020 0.000 2.419 163 S HA -0.119 4.342 4.470 -0.014 0.000 0.235 163 S C 0.931 175.547 174.600 0.027 0.000 1.019 163 S CA 1.563 59.778 58.200 0.026 0.000 0.982 163 S CB -0.547 62.675 63.200 0.037 0.000 0.789 163 S HN 0.541 nan 8.310 nan 0.000 0.490 164 D N 0.466 120.875 120.400 0.015 0.000 2.643 164 D HA 0.516 5.148 4.640 -0.014 0.000 0.244 164 D C 1.248 177.537 176.300 -0.018 0.000 1.257 164 D CA 0.238 54.250 54.000 0.020 0.000 0.831 164 D CB 0.126 40.938 40.800 0.021 0.000 1.043 164 D HN 0.339 nan 8.370 nan 0.000 0.488 165 A N 0.141 122.914 122.820 -0.078 0.000 1.883 165 A HA -0.161 4.150 4.320 -0.014 0.000 0.217 165 A C 0.422 177.777 177.584 -0.383 0.000 1.186 165 A CA 0.802 52.679 52.037 -0.267 0.000 0.624 165 A CB -0.881 17.853 19.000 -0.443 0.000 0.822 165 A HN 0.338 nan 8.150 nan 0.000 0.444 166 Y N 0.961 121.264 120.300 0.006 0.000 2.535 166 Y HA 0.345 4.887 4.550 -0.014 0.000 0.349 166 Y C 0.133 176.074 175.900 0.068 0.000 0.992 166 Y CA -1.338 56.792 58.100 0.050 0.000 1.248 166 Y CB -0.286 38.207 38.460 0.055 0.000 1.124 166 Y HN 0.304 nan 8.280 nan 0.000 0.520 167 D N 2.740 123.219 120.400 0.133 0.000 2.982 167 D HA -0.159 4.473 4.640 -0.014 0.000 0.222 167 D C 1.519 177.887 176.300 0.114 0.000 1.124 167 D CA 0.642 54.704 54.000 0.103 0.000 0.810 167 D CB 0.692 41.546 40.800 0.090 0.000 1.152 167 D HN 0.597 nan 8.370 nan 0.000 0.538 168 R N 2.358 122.907 120.500 0.082 0.000 2.073 168 R HA -0.159 4.173 4.340 -0.014 0.000 0.234 168 R C 1.617 177.945 176.300 0.047 0.000 1.134 168 R CA 1.786 57.928 56.100 0.070 0.000 0.952 168 R CB -0.233 30.099 30.300 0.053 0.000 0.850 168 R HN 0.526 nan 8.270 nan 0.000 0.433 169 T N 1.326 115.899 114.554 0.031 0.000 2.684 169 T HA -0.165 4.177 4.350 -0.014 0.000 0.267 169 T C 1.812 176.501 174.700 -0.018 0.000 1.036 169 T CA 1.572 63.677 62.100 0.009 0.000 1.148 169 T CB -0.092 68.778 68.868 0.004 0.000 0.863 169 T HN 0.163 nan 8.240 nan 0.000 0.436 170 M N 0.888 120.471 119.600 -0.029 0.000 2.159 170 M HA 0.023 4.495 4.480 -0.014 0.000 0.263 170 M C 2.252 178.459 176.300 -0.156 0.000 1.063 170 M CA 1.333 56.554 55.300 -0.132 0.000 1.110 170 M CB -1.004 31.516 32.600 -0.133 0.000 1.374 170 M HN 0.223 nan 8.290 nan 0.000 0.411 171 R N -0.315 120.182 120.500 -0.006 0.000 2.092 171 R HA -0.131 4.201 4.340 -0.014 0.000 0.231 171 R C 2.230 178.543 176.300 0.021 0.000 1.119 171 R CA 1.157 57.285 56.100 0.048 0.000 0.970 171 R CB -0.247 30.124 30.300 0.119 0.000 0.864 171 R HN 0.567 nan 8.270 nan 0.000 0.440 172 Q N 0.252 120.061 119.800 0.015 0.000 2.020 172 Q HA -0.125 4.207 4.340 -0.014 0.000 0.202 172 Q C 2.135 178.142 176.000 0.011 0.000 0.982 172 Q CA 1.336 57.151 55.803 0.020 0.000 0.838 172 Q CB -0.126 28.623 28.738 0.018 0.000 0.899 172 Q HN 0.283 nan 8.270 nan 0.000 0.423 173 R N 0.271 120.756 120.500 -0.025 0.000 2.152 173 R HA -0.105 4.227 4.340 -0.014 0.000 0.232 173 R C 2.177 178.463 176.300 -0.024 0.000 1.117 173 R CA 0.983 57.063 56.100 -0.032 0.000 0.981 173 R CB -0.281 29.976 30.300 -0.071 0.000 0.870 173 R HN 0.219 nan 8.270 nan 0.000 0.451 174 A N 1.088 123.868 122.820 -0.067 0.000 1.872 174 A HA -0.076 4.236 4.320 -0.014 0.000 0.214 174 A C 2.121 179.853 177.584 0.246 0.000 1.187 174 A CA 0.885 52.925 52.037 0.005 0.000 0.614 174 A CB -0.382 18.541 19.000 -0.128 0.000 0.826 174 A HN 0.157 nan 8.150 nan 0.000 0.442 175 L N -0.314 120.996 121.223 0.146 0.000 2.083 175 L HA -0.165 4.166 4.340 -0.014 0.000 0.209 175 L C 2.858 179.831 176.870 0.172 0.000 1.083 175 L CA 1.352 56.282 54.840 0.150 0.000 0.752 175 L CB -0.429 41.680 42.059 0.084 0.000 0.899 175 L HN 0.327 nan 8.230 nan 0.000 0.433 176 S N -0.691 115.082 115.700 0.123 0.000 2.344 176 S HA -0.189 4.273 4.470 -0.014 0.000 0.217 176 S C 2.008 176.681 174.600 0.123 0.000 1.033 176 S CA 1.885 60.143 58.200 0.096 0.000 1.017 176 S CB -0.430 62.803 63.200 0.057 0.000 0.941 176 S HN 0.412 nan 8.310 nan 0.000 0.430 177 T N 1.678 116.327 114.554 0.159 0.000 2.620 177 T HA -0.218 4.124 4.350 -0.014 0.000 0.267 177 T C 1.337 176.155 174.700 0.196 0.000 1.044 177 T CA 1.527 63.745 62.100 0.196 0.000 1.161 177 T CB -0.517 68.528 68.868 0.295 0.000 0.862 177 T HN 0.583 nan 8.240 nan 0.000 0.438 178 W N 2.104 123.431 121.300 0.045 0.000 2.342 178 W HA -0.176 4.476 4.660 -0.013 0.000 0.297 178 W C 2.274 178.710 176.519 -0.137 0.000 1.213 178 W CA 1.621 58.836 57.345 -0.217 0.000 1.251 178 W CB -0.256 29.000 29.460 -0.340 0.000 1.136 178 W HN 0.221 nan 8.180 nan 0.000 0.526 179 K N 0.775 121.207 120.400 0.053 0.000 2.031 179 K HA -0.259 4.053 4.320 -0.014 0.000 0.205 179 K C 2.407 178.956 176.600 -0.086 0.000 1.049 179 K CA 2.057 58.330 56.287 -0.024 0.000 0.939 179 K CB -0.818 31.713 32.500 0.051 0.000 0.717 179 K HN 0.269 nan 8.250 nan 0.000 0.438 180 Q N -0.057 119.717 119.800 -0.043 0.000 2.297 180 Q HA -0.197 4.135 4.340 -0.014 0.000 0.208 180 Q C 1.579 177.519 176.000 -0.099 0.000 0.981 180 Q CA 1.770 57.544 55.803 -0.048 0.000 0.876 180 Q CB -0.188 28.543 28.738 -0.011 0.000 0.921 180 Q HN 0.377 nan 8.270 nan 0.000 0.446 181 M N 0.045 119.539 119.600 -0.176 0.000 2.476 181 M HA 0.167 4.639 4.480 -0.014 0.000 0.262 181 M C 0.730 176.855 176.300 -0.291 0.000 1.111 181 M CA 0.700 55.852 55.300 -0.246 0.000 1.127 181 M CB 0.445 32.826 32.600 -0.365 0.000 1.376 181 M HN 0.373 nan 8.290 nan 0.000 0.465 182 G N 2.913 111.526 108.800 -0.311 0.000 2.487 182 G HA2 -0.159 3.792 3.960 -0.014 0.000 0.243 182 G HA3 -0.159 3.792 3.960 -0.014 0.000 0.243 182 G C -0.680 174.007 174.900 -0.356 0.000 0.918 182 G CA -0.298 44.643 45.100 -0.265 0.000 1.260 182 G HN 0.394 nan 8.290 nan 0.000 0.408 183 E N 1.247 121.150 120.200 -0.494 0.000 2.221 183 E HA 0.307 4.649 4.350 -0.014 0.000 0.268 183 E C 1.423 177.901 176.600 -0.205 0.000 0.933 183 E CA -0.764 55.332 56.400 -0.507 0.000 0.809 183 E CB 1.160 30.183 29.700 -1.129 0.000 1.190 183 E HN 0.634 nan 8.360 nan 0.000 0.406 184 Q N 0.847 120.574 119.800 -0.122 0.000 1.927 184 Q HA -0.116 4.216 4.340 -0.014 0.000 0.210 184 Q C 0.399 176.421 176.000 0.038 0.000 1.001 184 Q CA 1.294 57.078 55.803 -0.032 0.000 0.862 184 Q CB -0.096 28.632 28.738 -0.017 0.000 0.934 184 Q HN 0.164 nan 8.270 nan 0.000 0.420 185 R N 1.867 122.430 120.500 0.106 0.000 2.582 185 R HA 0.179 4.510 4.340 -0.014 0.000 0.271 185 R C -0.209 176.257 176.300 0.276 0.000 1.078 185 R CA -0.026 56.159 56.100 0.142 0.000 1.127 185 R CB 0.405 30.771 30.300 0.110 0.000 1.038 185 R HN 0.250 nan 8.270 nan 0.000 0.500 186 E N 0.728 121.024 120.200 0.161 0.000 2.374 186 E HA 0.126 4.468 4.350 -0.014 0.000 0.260 186 E C -0.470 176.069 176.600 -0.103 0.000 1.101 186 E CA -0.608 55.892 56.400 0.166 0.000 0.907 186 E CB 0.389 30.127 29.700 0.063 0.000 1.014 186 E HN 0.182 nan 8.360 nan 0.000 0.427 187 L N 2.873 123.847 121.223 -0.415 0.000 2.315 187 L HA 0.091 4.423 4.340 -0.014 0.000 0.283 187 L C -0.440 176.169 176.870 -0.435 0.000 1.089 187 L CA 0.050 54.350 54.840 -0.900 0.000 0.833 187 L CB 0.201 41.554 42.059 -1.177 0.000 1.170 187 L HN 0.314 nan 8.230 nan 0.000 0.442 188 Q N 4.054 123.591 119.800 -0.438 0.000 2.368 188 Q HA 0.277 4.609 4.340 -0.014 0.000 0.237 188 Q C -0.545 175.335 176.000 -0.200 0.000 0.987 188 Q CA 0.020 55.627 55.803 -0.327 0.000 0.896 188 Q CB 1.259 29.575 28.738 -0.703 0.000 1.241 188 Q HN 0.692 nan 8.270 nan 0.000 0.485 189 E N -0.969 119.213 120.200 -0.030 0.000 2.343 189 E HA 0.649 4.991 4.350 -0.014 0.000 0.278 189 E C -1.119 175.566 176.600 0.142 0.000 0.910 189 E CA -0.480 55.942 56.400 0.036 0.000 0.757 189 E CB 1.643 31.360 29.700 0.028 0.000 1.218 189 E HN 0.715 nan 8.360 nan 0.000 0.435 190 G N 1.089 109.961 108.800 0.120 0.000 2.341 190 G HA2 0.224 4.176 3.960 -0.014 0.000 0.299 190 G HA3 0.224 4.176 3.960 -0.014 0.000 0.299 190 G C -1.252 173.694 174.900 0.076 0.000 1.274 190 G CA -0.623 44.556 45.100 0.133 0.000 0.853 190 G HN 0.380 nan 8.290 nan 0.000 0.493 191 T N 0.652 115.252 114.554 0.077 0.000 2.806 191 T HA 0.476 4.818 4.350 -0.014 0.000 0.290 191 T C -1.089 173.683 174.700 0.121 0.000 0.966 191 T CA 0.144 62.286 62.100 0.070 0.000 1.060 191 T CB 0.977 69.877 68.868 0.054 0.000 0.927 191 T HN 0.478 nan 8.240 nan 0.000 0.485 192 Y N 3.971 124.277 120.300 0.010 0.000 2.328 192 Y HA 0.573 5.114 4.550 -0.015 0.000 0.337 192 Y C -0.425 175.507 175.900 0.053 0.000 1.008 192 Y CA -0.765 57.355 58.100 0.034 0.000 1.129 192 Y CB 0.843 39.310 38.460 0.012 0.000 1.185 192 Y HN 0.423 nan 8.280 nan 0.000 0.476 193 V N 9.115 128.784 119.914 -0.407 0.000 2.398 193 V HA 0.403 4.515 4.120 -0.014 0.000 0.286 193 V C -0.591 175.202 176.094 -0.502 0.000 1.026 193 V CA -0.815 61.312 62.300 -0.288 0.000 0.868 193 V CB 1.274 32.996 31.823 -0.169 0.000 0.982 193 V HN 0.954 nan 8.190 nan 0.000 0.443 194 M N 8.462 127.931 119.600 -0.217 0.000 2.209 194 M HA 0.687 5.159 4.480 -0.014 0.000 0.355 194 M C -1.105 175.150 176.300 -0.074 0.000 1.171 194 M CA -0.445 54.796 55.300 -0.099 0.000 1.069 194 M CB 1.400 34.040 32.600 0.065 0.000 1.622 194 M HN 0.658 nan 8.290 nan 0.000 0.459 195 V N 2.570 122.464 119.914 -0.033 0.000 2.914 195 V HA 0.795 4.906 4.120 -0.014 0.000 0.314 195 V C 0.500 176.621 176.094 0.045 0.000 1.084 195 V CA -0.212 62.085 62.300 -0.005 0.000 0.963 195 V CB 0.998 32.817 31.823 -0.008 0.000 1.025 195 V HN 1.004 nan 8.190 nan 0.000 0.432 196 A N 2.296 125.144 122.820 0.048 0.000 1.969 196 A HA 0.471 4.783 4.320 -0.014 0.000 0.218 196 A C 1.845 179.507 177.584 0.130 0.000 1.169 196 A CA 1.778 53.868 52.037 0.089 0.000 0.635 196 A CB -1.148 17.889 19.000 0.061 0.000 0.810 196 A HN 2.871 nan 8.150 nan 0.000 0.445 197 G N -0.832 107.992 108.800 0.041 0.000 2.598 197 G HA2 -0.231 3.721 3.960 -0.014 0.000 0.244 197 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.244 197 G C -0.944 173.917 174.900 -0.066 0.000 1.302 197 G CA 0.150 45.215 45.100 -0.059 0.000 0.903 197 G HN 0.463 nan 8.290 nan 0.000 0.575 198 P HA 0.142 nan 4.420 nan 0.000 0.240 198 P C 1.013 177.992 177.300 -0.534 0.000 1.190 198 P CA 1.210 63.984 63.100 -0.544 0.000 0.781 198 P CB -0.135 31.155 31.700 -0.682 0.000 0.931 199 S N -0.048 115.454 115.700 -0.329 0.000 2.576 199 S HA 0.273 4.734 4.470 -0.014 0.000 0.276 199 S C 0.047 174.491 174.600 -0.260 0.000 1.339 199 S CA -0.594 57.431 58.200 -0.292 0.000 1.039 199 S CB -0.026 63.097 63.200 -0.129 0.000 0.902 199 S HN -0.146 nan 8.310 nan 0.000 0.516 200 F N 1.187 121.104 119.950 -0.054 0.000 2.406 200 F HA 0.361 4.881 4.527 -0.011 0.000 0.327 200 F C 1.128 176.910 175.800 -0.030 0.000 1.153 200 F CA -0.766 57.211 58.000 -0.039 0.000 1.218 200 F CB 0.155 39.138 39.000 -0.028 0.000 1.215 200 F HN 0.545 nan 8.300 nan 0.000 0.570 201 E N -0.173 120.156 120.200 0.216 0.000 2.404 201 E HA 0.217 4.559 4.350 -0.014 0.000 0.261 201 E C 0.208 176.846 176.600 0.063 0.000 1.074 201 E CA -0.205 56.251 56.400 0.094 0.000 0.917 201 E CB 0.120 29.854 29.700 0.055 0.000 0.965 201 E HN 0.581 nan 8.360 nan 0.000 0.433 202 T N -2.008 112.569 114.554 0.038 0.000 2.824 202 T HA 0.209 4.551 4.350 -0.014 0.000 0.277 202 T C 1.205 175.893 174.700 -0.020 0.000 0.975 202 T CA -0.808 61.309 62.100 0.028 0.000 0.966 202 T CB 0.722 69.620 68.868 0.050 0.000 1.054 202 T HN 0.114 nan 8.240 nan 0.000 0.533 203 V N 1.283 121.157 119.914 -0.066 0.000 2.295 203 V HA -0.101 4.011 4.120 -0.014 0.000 0.246 203 V C 3.135 179.152 176.094 -0.128 0.000 1.049 203 V CA 2.316 64.495 62.300 -0.202 0.000 1.024 203 V CB -1.628 29.845 31.823 -0.585 0.000 0.648 203 V HN 1.069 nan 8.190 nan 0.000 0.447 204 A N -0.381 122.424 122.820 -0.025 0.000 1.940 204 A HA -0.273 4.039 4.320 -0.014 0.000 0.219 204 A C 2.151 179.738 177.584 0.004 0.000 1.176 204 A CA 2.077 54.129 52.037 0.024 0.000 0.631 204 A CB -0.471 18.579 19.000 0.084 0.000 0.814 204 A HN 0.651 nan 8.150 nan 0.000 0.446 205 E N -1.136 119.066 120.200 0.004 0.000 2.106 205 E HA -0.163 4.178 4.350 -0.014 0.000 0.192 205 E C 2.084 178.675 176.600 -0.015 0.000 0.984 205 E CA 0.987 57.389 56.400 0.003 0.000 0.806 205 E CB -0.414 29.294 29.700 0.014 0.000 0.750 205 E HN 0.718 nan 8.360 nan 0.000 0.458 206 C N 1.267 120.547 119.300 -0.034 0.000 2.413 206 C HA -0.135 4.317 4.460 -0.014 0.000 0.276 206 C C 2.563 177.522 174.990 -0.052 0.000 1.236 206 C CA 1.007 59.995 59.018 -0.050 0.000 1.735 206 C CB -0.757 26.938 27.740 -0.075 0.000 2.031 206 C HN 0.332 nan 8.230 nan 0.000 0.474 207 R N -0.079 120.388 120.500 -0.054 0.000 2.120 207 R HA -0.078 4.254 4.340 -0.014 0.000 0.234 207 R C 2.133 178.419 176.300 -0.024 0.000 1.123 207 R CA 1.612 57.686 56.100 -0.044 0.000 0.975 207 R CB -0.352 29.924 30.300 -0.040 0.000 0.866 207 R HN 0.520 nan 8.270 nan 0.000 0.446 208 V N 1.493 121.399 119.914 -0.012 0.000 2.270 208 V HA -0.232 3.880 4.120 -0.014 0.000 0.245 208 V C 2.287 178.379 176.094 -0.003 0.000 1.043 208 V CA 1.675 63.975 62.300 0.001 0.000 1.014 208 V CB -0.402 31.428 31.823 0.012 0.000 0.645 208 V HN 0.290 nan 8.190 nan 0.000 0.447 209 L N -0.517 120.698 121.223 -0.014 0.000 2.079 209 L HA -0.272 4.059 4.340 -0.014 0.000 0.210 209 L C 2.649 179.499 176.870 -0.033 0.000 1.081 209 L CA 1.703 56.529 54.840 -0.024 0.000 0.752 209 L CB -0.673 41.362 42.059 -0.040 0.000 0.896 209 L HN 0.424 nan 8.230 nan 0.000 0.433 210 Q N 0.031 119.806 119.800 -0.042 0.000 2.083 210 Q HA -0.177 4.154 4.340 -0.014 0.000 0.198 210 Q C 2.194 178.173 176.000 -0.035 0.000 0.969 210 Q CA 1.203 56.974 55.803 -0.053 0.000 0.838 210 Q CB -0.009 28.691 28.738 -0.064 0.000 0.900 210 Q HN 0.434 nan 8.270 nan 0.000 0.436 211 K N 0.496 120.883 120.400 -0.021 0.000 2.209 211 K HA -0.079 4.232 4.320 -0.014 0.000 0.204 211 K C 1.776 178.377 176.600 0.003 0.000 1.048 211 K CA 0.754 57.036 56.287 -0.009 0.000 0.940 211 K CB 0.038 32.536 32.500 -0.002 0.000 0.729 211 K HN 0.200 nan 8.250 nan 0.000 0.451 212 L N -0.578 120.650 121.223 0.009 0.000 2.492 212 L HA 0.046 4.378 4.340 -0.014 0.000 0.223 212 L C 1.105 177.990 176.870 0.025 0.000 1.132 212 L CA 0.557 55.415 54.840 0.030 0.000 0.850 212 L CB -0.095 41.993 42.059 0.049 0.000 0.966 212 L HN 0.453 nan 8.230 nan 0.000 0.454 213 G N 0.086 108.886 108.800 0.001 0.000 2.134 213 G HA2 -0.189 3.763 3.960 -0.014 0.000 0.209 213 G HA3 -0.189 3.763 3.960 -0.014 0.000 0.209 213 G C 0.243 175.136 174.900 -0.012 0.000 0.993 213 G CA -0.073 45.024 45.100 -0.005 0.000 0.669 213 G HN 0.457 nan 8.290 nan 0.000 0.519 214 A N -0.310 122.496 122.820 -0.025 0.000 2.316 214 A HA 0.681 4.993 4.320 -0.014 0.000 0.284 214 A C 0.927 178.467 177.584 -0.073 0.000 1.115 214 A CA 0.420 52.436 52.037 -0.035 0.000 0.812 214 A CB 0.575 19.543 19.000 -0.053 0.000 1.064 214 A HN 0.150 nan 8.150 nan 0.000 0.489 215 D N 0.126 120.494 120.400 -0.054 0.000 2.422 215 D HA 0.332 4.964 4.640 -0.014 0.000 0.218 215 D C 0.456 176.735 176.300 -0.036 0.000 1.047 215 D CA 1.286 55.209 54.000 -0.128 0.000 0.885 215 D CB 0.643 41.419 40.800 -0.040 0.000 1.035 215 D HN 0.665 nan 8.370 nan 0.000 0.502 216 A N 0.659 123.508 122.820 0.049 0.000 2.515 216 A HA 0.577 4.889 4.320 -0.014 0.000 0.298 216 A C -1.394 176.102 177.584 -0.146 0.000 1.059 216 A CA -0.583 51.498 52.037 0.074 0.000 0.698 216 A CB 2.490 21.643 19.000 0.255 0.000 1.289 216 A HN -0.065 nan 8.150 nan 0.000 0.404 217 V N 1.195 121.018 119.914 -0.151 0.000 2.604 217 V HA 0.911 5.022 4.120 -0.014 0.000 0.305 217 V C 0.196 176.170 176.094 -0.201 0.000 1.043 217 V CA 0.717 62.842 62.300 -0.292 0.000 0.888 217 V CB 1.625 33.370 31.823 -0.131 0.000 0.995 217 V HN 1.774 nan 8.190 nan 0.000 0.429 218 G N 4.544 113.135 108.800 -0.348 0.000 2.788 218 G HA2 0.547 4.499 3.960 -0.014 0.000 0.293 218 G HA3 0.547 4.499 3.960 -0.014 0.000 0.293 218 G C -0.696 174.303 174.900 0.164 0.000 1.392 218 G CA -0.676 44.490 45.100 0.110 0.000 0.810 218 G HN 0.668 nan 8.290 nan 0.000 0.508 219 M N 1.220 121.001 119.600 0.303 0.000 2.692 219 M HA 0.318 4.790 4.480 -0.014 0.000 0.372 219 M C 0.413 176.910 176.300 0.328 0.000 1.192 219 M CA -0.311 55.167 55.300 0.297 0.000 0.928 219 M CB 0.727 33.545 32.600 0.364 0.000 1.366 219 M HN 0.591 nan 8.290 nan 0.000 0.517 220 S N -2.573 113.315 115.700 0.315 0.000 3.070 220 S HA 0.660 5.122 4.470 -0.014 0.000 0.320 220 S C 0.542 175.179 174.600 0.062 0.000 1.215 220 S CA 0.267 58.556 58.200 0.148 0.000 0.956 220 S CB 1.669 64.925 63.200 0.094 0.000 1.337 220 S HN 0.236 nan 8.310 nan 0.000 0.639 221 T N 0.321 114.826 114.554 -0.081 0.000 13.097 221 T HA -0.284 4.058 4.350 -0.014 0.000 0.418 221 T C 1.398 176.031 174.700 -0.111 0.000 1.446 221 T CA 1.738 63.741 62.100 -0.161 0.000 2.371 221 T CB -2.296 66.344 68.868 -0.380 0.000 2.810 221 T HN 1.094 nan 8.240 nan 0.000 0.655 222 V N 3.330 123.190 119.914 -0.089 0.000 2.313 222 V HA -0.205 3.907 4.120 -0.014 0.000 0.253 222 V C -0.200 175.817 176.094 -0.128 0.000 1.070 222 V CA 2.948 65.146 62.300 -0.169 0.000 1.057 222 V CB -1.649 29.974 31.823 -0.333 0.000 0.653 222 V HN 0.471 nan 8.190 nan 0.000 0.450 223 P HA -0.117 nan 4.420 nan 0.000 0.215 223 P C 1.556 178.805 177.300 -0.084 0.000 1.157 223 P CA 1.296 64.346 63.100 -0.085 0.000 0.863 223 P CB 0.001 31.655 31.700 -0.077 0.000 0.787 224 E N -0.698 119.446 120.200 -0.094 0.000 2.110 224 E HA -0.121 4.221 4.350 -0.014 0.000 0.193 224 E C 2.002 178.552 176.600 -0.083 0.000 0.988 224 E CA 0.929 57.270 56.400 -0.098 0.000 0.804 224 E CB -1.141 28.498 29.700 -0.102 0.000 0.745 224 E HN -0.012 nan 8.360 nan 0.000 0.458 225 V N 0.864 120.736 119.914 -0.069 0.000 2.295 225 V HA -0.260 3.852 4.120 -0.014 0.000 0.246 225 V C 2.138 178.199 176.094 -0.055 0.000 1.049 225 V CA 1.631 63.887 62.300 -0.074 0.000 1.024 225 V CB -0.407 31.398 31.823 -0.030 0.000 0.648 225 V HN 0.282 nan 8.190 nan 0.000 0.447 226 I N -0.396 120.165 120.570 -0.015 0.000 2.226 226 I HA -0.201 3.960 4.170 -0.014 0.000 0.245 226 I C 2.325 178.428 176.117 -0.025 0.000 1.100 226 I CA 1.232 62.533 61.300 0.002 0.000 1.374 226 I CB -0.367 37.635 38.000 0.002 0.000 1.057 226 I HN 0.152 nan 8.210 nan 0.000 0.413 227 V N 0.889 120.763 119.914 -0.066 0.000 2.427 227 V HA -0.233 3.879 4.120 -0.014 0.000 0.248 227 V C 2.681 178.726 176.094 -0.083 0.000 1.051 227 V CA 1.753 63.996 62.300 -0.095 0.000 1.048 227 V CB -0.938 30.790 31.823 -0.159 0.000 0.666 227 V HN 0.466 nan 8.190 nan 0.000 0.456 228 A N 0.210 122.981 122.820 -0.082 0.000 1.865 228 A HA -0.213 4.099 4.320 -0.014 0.000 0.217 228 A C 2.366 179.909 177.584 -0.068 0.000 1.191 228 A CA 1.645 53.638 52.037 -0.073 0.000 0.623 228 A CB -0.512 18.451 19.000 -0.061 0.000 0.826 228 A HN 0.373 nan 8.150 nan 0.000 0.444 229 R N -0.700 119.766 120.500 -0.057 0.000 2.091 229 R HA -0.161 4.170 4.340 -0.014 0.000 0.238 229 R C 2.150 178.440 176.300 -0.017 0.000 1.136 229 R CA 1.684 57.757 56.100 -0.045 0.000 0.959 229 R CB -1.364 28.909 30.300 -0.046 0.000 0.856 229 R HN 0.865 nan 8.270 nan 0.000 0.437 230 H N -0.418 118.595 119.070 -0.094 0.000 2.422 230 H HA -0.107 4.442 4.556 -0.012 0.000 0.298 230 H C 1.479 176.735 175.328 -0.121 0.000 1.098 230 H CA 1.564 57.559 56.048 -0.089 0.000 1.315 230 H CB 0.251 29.954 29.762 -0.098 0.000 1.382 230 H HN 0.150 nan 8.280 nan 0.000 0.523 231 C N -0.193 118.986 119.300 -0.201 0.000 2.468 231 C HA 0.155 4.606 4.460 -0.014 0.000 0.277 231 C C 1.939 176.755 174.990 -0.289 0.000 1.400 231 C CA 0.960 59.748 59.018 -0.384 0.000 1.770 231 C CB -0.452 27.022 27.740 -0.443 0.000 1.905 231 C HN 0.907 nan 8.230 nan 0.000 0.519 232 G N -0.059 108.651 108.800 -0.149 0.000 2.159 232 G HA2 -0.174 3.778 3.960 -0.014 0.000 0.227 232 G HA3 -0.174 3.778 3.960 -0.014 0.000 0.227 232 G C 0.060 174.946 174.900 -0.024 0.000 0.986 232 G CA -0.224 44.833 45.100 -0.072 0.000 0.651 232 G HN 0.462 nan 8.290 nan 0.000 0.523 233 L N 0.389 121.597 121.223 -0.026 0.000 2.452 233 L HA 0.391 4.723 4.340 -0.014 0.000 0.267 233 L C 1.363 178.231 176.870 -0.002 0.000 1.188 233 L CA -0.585 54.262 54.840 0.012 0.000 0.821 233 L CB 0.517 42.588 42.059 0.020 0.000 1.102 233 L HN 0.300 nan 8.230 nan 0.000 0.470 234 R N 1.273 121.783 120.500 0.016 0.000 2.390 234 R HA 0.503 4.835 4.340 -0.014 0.000 0.291 234 R C -1.394 174.918 176.300 0.022 0.000 1.070 234 R CA -0.410 55.702 56.100 0.019 0.000 1.014 234 R CB 1.056 31.377 30.300 0.035 0.000 1.007 234 R HN 0.437 nan 8.270 nan 0.000 0.466 235 V N 5.938 125.859 119.914 0.010 0.000 2.588 235 V HA 0.511 4.623 4.120 -0.014 0.000 0.304 235 V C -0.988 175.186 176.094 0.133 0.000 1.042 235 V CA -0.690 61.610 62.300 0.001 0.000 0.877 235 V CB 1.413 33.140 31.823 -0.160 0.000 0.996 235 V HN 0.730 nan 8.190 nan 0.000 0.425 236 F N 3.209 123.179 119.950 0.034 0.000 2.601 236 F HA 0.977 5.497 4.527 -0.013 0.000 0.309 236 F C -0.089 175.788 175.800 0.129 0.000 1.089 236 F CA -0.258 57.815 58.000 0.121 0.000 0.940 236 F CB 2.164 41.207 39.000 0.072 0.000 1.273 236 F HN 0.771 nan 8.300 nan 0.000 0.450 237 G N 2.715 111.056 108.800 -0.765 0.000 2.506 237 G HA2 0.630 4.582 3.960 -0.014 0.000 0.292 237 G HA3 0.630 4.582 3.960 -0.014 0.000 0.292 237 G C -2.215 172.460 174.900 -0.376 0.000 1.425 237 G CA -0.302 44.300 45.100 -0.831 0.000 0.788 237 G HN 1.238 nan 8.290 nan 0.000 0.490 238 F N -1.655 118.060 119.950 -0.393 0.000 2.741 238 F HA 0.864 5.384 4.527 -0.013 0.000 0.313 238 F C -0.524 175.192 175.800 -0.140 0.000 1.153 238 F CA -1.389 56.493 58.000 -0.196 0.000 0.931 238 F CB 1.312 40.257 39.000 -0.091 0.000 1.335 238 F HN 0.503 nan 8.300 nan 0.000 0.460 239 S N 1.486 117.275 115.700 0.150 0.000 2.503 239 S HA 0.687 5.148 4.470 -0.014 0.000 0.301 239 S C -1.492 173.210 174.600 0.170 0.000 1.087 239 S CA -0.616 57.645 58.200 0.100 0.000 1.042 239 S CB 1.851 65.145 63.200 0.157 0.000 1.043 239 S HN 0.807 nan 8.310 nan 0.000 0.489 240 L N 3.881 125.185 121.223 0.136 0.000 2.262 240 L HA 0.484 4.816 4.340 -0.014 0.000 0.288 240 L C -0.861 176.055 176.870 0.076 0.000 1.035 240 L CA -0.468 54.439 54.840 0.113 0.000 0.820 240 L CB 0.146 42.275 42.059 0.117 0.000 1.204 240 L HN 0.508 nan 8.230 nan 0.000 0.424 241 I N 5.459 126.052 120.570 0.039 0.000 2.483 241 I HA 0.041 4.203 4.170 -0.014 0.000 0.291 241 I C 1.478 177.618 176.117 0.039 0.000 1.112 241 I CA 0.376 61.709 61.300 0.055 0.000 1.350 241 I CB -0.024 38.001 38.000 0.042 0.000 1.419 241 I HN 0.796 nan 8.210 nan 0.000 0.523 242 T N 2.223 116.802 114.554 0.041 0.000 3.065 242 T HA 0.109 4.450 4.350 -0.014 0.000 0.252 242 T C 0.555 175.248 174.700 -0.012 0.000 1.099 242 T CA -0.153 61.955 62.100 0.013 0.000 1.063 242 T CB 0.004 68.879 68.868 0.010 0.000 0.948 242 T HN 0.686 nan 8.240 nan 0.000 0.506 243 N N -0.228 118.467 118.700 -0.007 0.000 3.043 243 N HA 0.176 4.907 4.740 -0.014 0.000 0.243 243 N C -2.112 173.385 175.510 -0.021 0.000 1.347 243 N CA -0.840 52.187 53.050 -0.038 0.000 0.896 243 N CB 1.332 39.756 38.487 -0.104 0.000 1.501 243 N HN 0.044 nan 8.380 nan 0.000 0.504 244 K N 1.158 121.538 120.400 -0.033 0.000 2.263 244 K HA 0.305 4.617 4.320 -0.014 0.000 0.272 244 K C 0.237 176.798 176.600 -0.064 0.000 1.033 244 K CA -0.816 55.456 56.287 -0.025 0.000 0.884 244 K CB 1.588 34.078 32.500 -0.017 0.000 1.107 244 K HN 0.490 nan 8.250 nan 0.000 0.460 245 V N 1.922 121.796 119.914 -0.067 0.000 2.673 245 V HA 0.073 4.184 4.120 -0.014 0.000 0.303 245 V C 0.516 176.555 176.094 -0.090 0.000 1.046 245 V CA -0.591 61.656 62.300 -0.089 0.000 1.126 245 V CB -0.051 31.731 31.823 -0.070 0.000 0.934 245 V HN 0.469 nan 8.190 nan 0.000 0.487 246 I N 6.543 127.052 120.570 -0.102 0.000 2.662 246 I HA 0.062 4.224 4.170 -0.014 0.000 0.285 246 I C 0.941 176.979 176.117 -0.132 0.000 1.161 246 I CA 0.496 61.732 61.300 -0.107 0.000 1.415 246 I CB 0.401 38.339 38.000 -0.103 0.000 1.385 246 I HN 1.008 nan 8.210 nan 0.000 0.552 247 M N 4.042 123.559 119.600 -0.137 0.000 2.347 247 M HA 0.346 4.818 4.480 -0.014 0.000 0.302 247 M C -0.509 175.662 176.300 -0.214 0.000 1.051 247 M CA -0.211 54.993 55.300 -0.161 0.000 0.988 247 M CB 0.524 33.056 32.600 -0.114 0.000 1.475 247 M HN 0.543 nan 8.290 nan 0.000 0.530 248 D N -0.514 119.745 120.400 -0.236 0.000 2.661 248 D HA 0.145 4.776 4.640 -0.014 0.000 0.228 248 D C -0.706 175.431 176.300 -0.271 0.000 1.183 248 D CA -0.601 53.251 54.000 -0.247 0.000 0.844 248 D CB 0.777 41.521 40.800 -0.092 0.000 1.555 248 D HN 0.204 nan 8.370 nan 0.000 0.453 249 Y N 0.165 120.461 120.300 -0.008 0.000 2.561 249 Y HA -0.021 4.521 4.550 -0.014 0.000 0.291 249 Y C 1.928 177.824 175.900 -0.006 0.000 1.141 249 Y CA 0.500 58.597 58.100 -0.006 0.000 1.303 249 Y CB 0.154 38.611 38.460 -0.005 0.000 1.015 249 Y HN 0.380 nan 8.280 nan 0.000 0.547 250 E N 0.178 120.438 120.200 0.099 0.000 2.106 250 E HA -0.103 4.238 4.350 -0.014 0.000 0.192 250 E C 1.089 177.709 176.600 0.033 0.000 0.984 250 E CA 0.542 56.978 56.400 0.060 0.000 0.806 250 E CB -0.224 29.498 29.700 0.036 0.000 0.750 250 E HN 0.046 nan 8.360 nan 0.000 0.458 251 S N 0.064 115.769 115.700 0.008 0.000 2.546 251 S HA -0.003 4.459 4.470 -0.014 0.000 0.290 251 S C 0.529 175.133 174.600 0.006 0.000 1.290 251 S CA -0.117 58.080 58.200 -0.005 0.000 1.069 251 S CB 0.173 63.354 63.200 -0.031 0.000 0.846 251 S HN 0.211 nan 8.310 nan 0.000 0.495 252 L N 3.943 125.168 121.223 0.004 0.000 2.872 252 L HA 0.393 4.725 4.340 -0.014 0.000 0.245 252 L C 0.771 177.640 176.870 -0.001 0.000 1.211 252 L CA 0.013 54.858 54.840 0.008 0.000 1.013 252 L CB -0.049 42.016 42.059 0.009 0.000 1.326 252 L HN 0.641 nan 8.230 nan 0.000 0.525 253 E N 1.249 121.441 120.200 -0.012 0.000 2.249 253 E HA 0.535 4.876 4.350 -0.014 0.000 0.263 253 E C -0.736 175.844 176.600 -0.033 0.000 0.950 253 E CA -0.797 55.590 56.400 -0.022 0.000 0.827 253 E CB 2.200 31.881 29.700 -0.032 0.000 1.220 253 E HN 0.074 nan 8.360 nan 0.000 0.411 254 K N -0.864 119.511 120.400 -0.043 0.000 2.502 254 K HA 0.698 5.010 4.320 -0.014 0.000 0.257 254 K C -1.162 175.368 176.600 -0.117 0.000 0.938 254 K CA -1.006 55.245 56.287 -0.060 0.000 0.819 254 K CB 1.788 34.279 32.500 -0.016 0.000 1.333 254 K HN 0.442 nan 8.250 nan 0.000 0.434 255 A N 2.343 125.024 122.820 -0.232 0.000 2.462 255 A HA 0.335 4.647 4.320 -0.014 0.000 0.243 255 A C -0.622 176.741 177.584 -0.368 0.000 1.076 255 A CA 0.012 51.757 52.037 -0.487 0.000 0.773 255 A CB -0.620 17.771 19.000 -1.015 0.000 1.010 255 A HN 0.955 nan 8.150 nan 0.000 0.493 256 N N -0.238 118.319 118.700 -0.237 0.000 2.591 256 N HA 0.330 5.062 4.740 -0.014 0.000 0.263 256 N C -0.161 175.479 175.510 0.217 0.000 1.308 256 N CA -0.768 52.353 53.050 0.119 0.000 0.837 256 N CB 0.337 38.881 38.487 0.095 0.000 1.548 256 N HN 0.271 nan 8.380 nan 0.000 0.493 257 F N 0.837 120.901 119.950 0.191 0.000 2.192 257 F HA -0.117 4.402 4.527 -0.013 0.000 0.301 257 F C 1.682 177.527 175.800 0.075 0.000 1.079 257 F CA 1.737 59.819 58.000 0.138 0.000 1.303 257 F CB 0.054 39.105 39.000 0.084 0.000 1.024 257 F HN 0.526 nan 8.300 nan 0.000 0.494 258 E N 0.134 120.371 120.200 0.060 0.000 2.072 258 E HA -0.183 4.159 4.350 -0.014 0.000 0.191 258 E C 2.204 178.747 176.600 -0.096 0.000 0.985 258 E CA 0.976 57.348 56.400 -0.047 0.000 0.801 258 E CB -0.636 29.083 29.700 0.033 0.000 0.750 258 E HN 0.471 nan 8.360 nan 0.000 0.452 259 E N 0.891 121.053 120.200 -0.063 0.000 2.049 259 E HA -0.146 4.196 4.350 -0.014 0.000 0.198 259 E C 2.302 178.847 176.600 -0.092 0.000 1.007 259 E CA 0.987 57.342 56.400 -0.074 0.000 0.809 259 E CB -0.159 29.486 29.700 -0.091 0.000 0.749 259 E HN 0.044 nan 8.360 nan 0.000 0.450 260 V N 1.729 121.581 119.914 -0.104 0.000 2.231 260 V HA -0.290 3.822 4.120 -0.014 0.000 0.248 260 V C 2.695 178.702 176.094 -0.145 0.000 1.054 260 V CA 1.824 64.067 62.300 -0.096 0.000 1.015 260 V CB -0.665 31.130 31.823 -0.046 0.000 0.638 260 V HN 0.275 nan 8.190 nan 0.000 0.444 261 L N -0.207 120.842 121.223 -0.289 0.000 2.191 261 L HA -0.148 4.183 4.340 -0.014 0.000 0.212 261 L C 2.679 179.467 176.870 -0.137 0.000 1.103 261 L CA 1.336 56.022 54.840 -0.256 0.000 0.769 261 L CB -0.780 41.025 42.059 -0.423 0.000 0.908 261 L HN 0.415 nan 8.230 nan 0.000 0.438 262 A N 0.107 122.856 122.820 -0.119 0.000 1.898 262 A HA -0.119 4.193 4.320 -0.014 0.000 0.216 262 A C 2.543 180.102 177.584 -0.041 0.000 1.181 262 A CA 1.578 53.576 52.037 -0.065 0.000 0.620 262 A CB -0.524 18.444 19.000 -0.053 0.000 0.819 262 A HN 0.384 nan 8.150 nan 0.000 0.442 263 A N -0.475 122.321 122.820 -0.041 0.000 1.898 263 A HA 0.177 4.489 4.320 -0.014 0.000 0.216 263 A C 2.186 179.767 177.584 -0.005 0.000 1.181 263 A CA 1.588 53.614 52.037 -0.017 0.000 0.620 263 A CB -1.229 17.762 19.000 -0.014 0.000 0.819 263 A HN 0.842 nan 8.150 nan 0.000 0.442 264 G N -1.226 107.563 108.800 -0.017 0.000 3.155 264 G HA2 0.123 4.074 3.960 -0.014 0.000 0.213 264 G HA3 0.123 4.074 3.960 -0.014 0.000 0.213 264 G C 1.176 176.075 174.900 -0.001 0.000 1.196 264 G CA 1.037 46.137 45.100 -0.000 0.000 0.846 264 G HN 0.501 nan 8.290 nan 0.000 0.516 265 K N -0.548 119.848 120.400 -0.006 0.000 2.312 265 K HA 0.259 4.571 4.320 -0.014 0.000 0.206 265 K C 2.252 178.858 176.600 0.011 0.000 1.121 265 K CA 0.575 56.861 56.287 -0.002 0.000 0.923 265 K CB 0.070 32.561 32.500 -0.014 0.000 1.162 265 K HN 0.128 nan 8.250 nan 0.000 0.478 266 Q N 0.170 119.976 119.800 0.009 0.000 1.937 266 Q HA 0.271 4.603 4.340 -0.014 0.000 0.198 266 Q C 1.704 177.720 176.000 0.027 0.000 0.977 266 Q CA 1.839 57.651 55.803 0.015 0.000 0.836 266 Q CB -0.417 28.326 28.738 0.010 0.000 0.899 266 Q HN 0.359 nan 8.270 nan 0.000 0.437 267 A N 0.373 123.211 122.820 0.031 0.000 2.264 267 A HA 0.178 4.490 4.320 -0.014 0.000 0.207 267 A C 1.815 179.440 177.584 0.068 0.000 1.196 267 A CA 0.988 53.053 52.037 0.047 0.000 0.778 267 A CB -0.813 18.213 19.000 0.043 0.000 0.779 267 A HN 0.360 nan 8.150 nan 0.000 0.483 268 A N 0.407 123.264 122.820 0.061 0.000 1.855 268 A HA -0.163 4.148 4.320 -0.014 0.000 0.215 268 A C 2.083 179.726 177.584 0.098 0.000 1.191 268 A CA 1.720 53.804 52.037 0.078 0.000 0.613 268 A CB -0.611 18.421 19.000 0.054 0.000 0.829 268 A HN 0.598 nan 8.150 nan 0.000 0.442 269 Q N 0.563 120.409 119.800 0.077 0.000 2.197 269 Q HA -0.215 4.117 4.340 -0.014 0.000 0.207 269 Q C 1.728 177.792 176.000 0.106 0.000 0.984 269 Q CA 2.040 57.892 55.803 0.081 0.000 0.869 269 Q CB -0.637 28.134 28.738 0.055 0.000 0.906 269 Q HN 0.737 nan 8.270 nan 0.000 0.426 270 K N 0.304 120.769 120.400 0.108 0.000 2.063 270 K HA -0.170 4.141 4.320 -0.014 0.000 0.208 270 K C 1.619 178.348 176.600 0.215 0.000 1.048 270 K CA 1.348 57.715 56.287 0.133 0.000 0.928 270 K CB -0.092 32.488 32.500 0.133 0.000 0.713 270 K HN 0.206 nan 8.250 nan 0.000 0.442 271 L N 1.476 122.842 121.223 0.239 0.000 2.046 271 L HA -0.141 4.191 4.340 -0.014 0.000 0.208 271 L C 2.155 179.229 176.870 0.340 0.000 1.077 271 L CA 1.682 56.729 54.840 0.346 0.000 0.747 271 L CB -0.575 41.748 42.059 0.439 0.000 0.896 271 L HN 0.215 nan 8.230 nan 0.000 0.432 272 E N -0.441 119.900 120.200 0.236 0.000 2.049 272 E HA -0.301 4.040 4.350 -0.014 0.000 0.198 272 E C 2.217 178.926 176.600 0.182 0.000 1.007 272 E CA 1.603 58.112 56.400 0.183 0.000 0.809 272 E CB -0.244 29.530 29.700 0.123 0.000 0.749 272 E HN 0.598 nan 8.360 nan 0.000 0.450 273 Q N 0.179 120.085 119.800 0.176 0.000 2.030 273 Q HA -0.175 4.157 4.340 -0.014 0.000 0.204 273 Q C 2.083 178.231 176.000 0.247 0.000 0.986 273 Q CA 1.470 57.371 55.803 0.162 0.000 0.843 273 Q CB -0.367 28.441 28.738 0.117 0.000 0.904 273 Q HN 0.319 nan 8.270 nan 0.000 0.420 274 F N 0.781 120.792 119.950 0.102 0.000 2.091 274 F HA -0.314 4.205 4.527 -0.014 0.000 0.299 274 F C 2.112 177.993 175.800 0.135 0.000 1.103 274 F CA 0.907 58.974 58.000 0.112 0.000 1.228 274 F CB 0.098 39.159 39.000 0.102 0.000 0.984 274 F HN -0.112 nan 8.300 nan 0.000 0.477 275 V N -0.777 119.248 119.914 0.186 0.000 2.343 275 V HA -0.315 3.797 4.120 -0.014 0.000 0.247 275 V C 2.453 178.603 176.094 0.093 0.000 1.051 275 V CA 1.959 64.340 62.300 0.135 0.000 1.036 275 V CB -0.781 31.188 31.823 0.242 0.000 0.654 275 V HN 0.458 nan 8.190 nan 0.000 0.451 276 S N -0.182 115.586 115.700 0.113 0.000 2.353 276 S HA -0.174 4.287 4.470 -0.014 0.000 0.222 276 S C 1.914 176.556 174.600 0.070 0.000 1.035 276 S CA 1.967 60.219 58.200 0.086 0.000 1.025 276 S CB -0.365 62.889 63.200 0.089 0.000 0.902 276 S HN 0.515 nan 8.310 nan 0.000 0.440 277 I N 1.496 122.120 120.570 0.090 0.000 2.226 277 I HA -0.131 4.031 4.170 -0.014 0.000 0.245 277 I C 2.296 178.434 176.117 0.035 0.000 1.100 277 I CA 0.727 62.075 61.300 0.079 0.000 1.374 277 I CB -0.345 37.733 38.000 0.132 0.000 1.057 277 I HN 0.326 nan 8.210 nan 0.000 0.413 278 L N 0.536 121.748 121.223 -0.019 0.000 2.261 278 L HA -0.197 4.135 4.340 -0.014 0.000 0.216 278 L C 2.492 179.318 176.870 -0.073 0.000 1.114 278 L CA 1.696 56.460 54.840 -0.126 0.000 0.777 278 L CB -0.597 41.271 42.059 -0.319 0.000 0.910 278 L HN 0.325 nan 8.230 nan 0.000 0.440 279 M N -0.751 118.843 119.600 -0.011 0.000 2.149 279 M HA -0.179 4.293 4.480 -0.014 0.000 0.261 279 M C 2.382 178.685 176.300 0.005 0.000 1.064 279 M CA 1.729 57.034 55.300 0.010 0.000 1.102 279 M CB -1.334 31.288 32.600 0.037 0.000 1.369 279 M HN 0.291 nan 8.290 nan 0.000 0.408 280 A N -0.493 122.331 122.820 0.006 0.000 2.019 280 A HA -0.083 4.229 4.320 -0.014 0.000 0.219 280 A C 2.317 179.897 177.584 -0.008 0.000 1.164 280 A CA 1.802 53.844 52.037 0.007 0.000 0.644 280 A CB -0.628 18.379 19.000 0.012 0.000 0.805 280 A HN 0.515 nan 8.150 nan 0.000 0.449 281 S N -0.548 115.133 115.700 -0.031 0.000 2.562 281 S HA 0.207 4.669 4.470 -0.014 0.000 0.221 281 S C 0.541 175.109 174.600 -0.054 0.000 0.975 281 S CA -0.033 58.138 58.200 -0.049 0.000 0.918 281 S CB -0.255 62.893 63.200 -0.086 0.000 0.772 281 S HN 0.495 nan 8.310 nan 0.000 0.531 282 I N 4.367 124.914 120.570 -0.039 0.000 2.337 282 I HA 0.184 4.346 4.170 -0.014 0.000 0.291 282 I C -1.787 174.328 176.117 -0.003 0.000 1.046 282 I CA -2.328 58.958 61.300 -0.024 0.000 1.324 282 I CB 0.819 38.816 38.000 -0.005 0.000 1.409 282 I HN 0.027 nan 8.210 nan 0.000 0.494 283 P HA 0.146 nan 4.420 nan 0.000 0.281 283 P C -0.908 176.402 177.300 0.017 0.000 1.274 283 P CA 0.016 63.120 63.100 0.007 0.000 0.794 283 P CB 0.533 32.237 31.700 0.007 0.000 1.201 284 L N 0.000 121.235 121.223 0.020 0.000 2.949 284 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 284 L CA 0.000 54.856 54.840 0.027 0.000 0.813 284 L CB 0.000 42.078 42.059 0.032 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502