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 2c7v_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQGDHXXXX NGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKGXXXXXXS DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.542 176.600 -0.098 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 A N 4.550 127.298 122.820 -0.121 0.000 2.401 3 A HA 0.635 4.955 4.320 0.001 0.000 0.259 3 A C -2.153 175.303 177.584 -0.213 0.000 1.103 3 A CA -0.946 50.975 52.037 -0.193 0.000 0.789 3 A CB -0.075 18.800 19.000 -0.207 0.000 1.035 3 A HN 0.405 nan 8.150 nan 0.000 0.491 4 P HA 0.433 nan 4.420 nan 0.000 0.274 4 P C -0.584 176.635 177.300 -0.136 0.000 1.256 4 P CA -0.084 62.868 63.100 -0.248 0.000 0.795 4 P CB 1.074 32.518 31.700 -0.427 0.000 1.038 5 A N 0.263 123.106 122.820 0.040 0.000 2.386 5 A HA 0.748 5.069 4.320 0.001 0.000 0.311 5 A C -0.937 176.767 177.584 0.200 0.000 1.068 5 A CA -0.637 51.441 52.037 0.067 0.000 0.743 5 A CB 1.453 20.467 19.000 0.024 0.000 1.258 5 A HN 0.600 nan 8.150 nan 0.000 0.429 6 A N 1.101 124.012 122.820 0.152 0.000 2.401 6 A HA 0.732 5.052 4.320 0.001 0.000 0.310 6 A C -0.992 176.652 177.584 0.101 0.000 1.075 6 A CA -0.495 51.581 52.037 0.066 0.000 0.746 6 A CB 1.443 20.356 19.000 -0.144 0.000 1.277 6 A HN 1.176 nan 8.150 nan 0.000 0.425 7 V N 1.966 121.933 119.914 0.088 0.000 2.435 7 V HA 0.509 4.629 4.120 0.001 0.000 0.290 7 V C -0.536 175.581 176.094 0.038 0.000 1.030 7 V CA -0.337 62.020 62.300 0.096 0.000 0.881 7 V CB 1.496 33.385 31.823 0.110 0.000 0.983 7 V HN 0.648 nan 8.190 nan 0.000 0.445 8 V N 4.053 124.006 119.914 0.064 0.000 2.443 8 V HA 0.437 4.558 4.120 0.001 0.000 0.293 8 V C 0.295 176.452 176.094 0.105 0.000 1.021 8 V CA -0.627 61.701 62.300 0.046 0.000 0.848 8 V CB 2.056 33.901 31.823 0.037 0.000 0.998 8 V HN 0.988 nan 8.190 nan 0.000 0.424 9 T N 0.630 115.226 114.554 0.070 0.000 2.910 9 T HA 0.542 4.892 4.350 0.001 0.000 0.293 9 T C 1.012 175.852 174.700 0.233 0.000 1.015 9 T CA 0.326 62.508 62.100 0.136 0.000 1.094 9 T CB 1.366 70.178 68.868 -0.094 0.000 0.968 9 T HN 1.995 nan 8.240 nan 0.000 0.521 10 G N 1.010 110.079 108.800 0.448 0.000 2.366 10 G HA2 -0.007 3.954 3.960 0.001 0.000 0.299 10 G HA3 -0.007 3.954 3.960 0.001 0.000 0.299 10 G C 0.622 175.616 174.900 0.156 0.000 1.020 10 G CA 0.007 45.260 45.100 0.255 0.000 1.026 10 G HN 1.548 nan 8.290 nan 0.000 0.512 11 A N -0.872 122.042 122.820 0.157 0.000 2.345 11 A HA 0.731 5.052 4.320 0.001 0.000 0.225 11 A C 2.291 179.911 177.584 0.060 0.000 1.243 11 A CA 1.207 53.302 52.037 0.096 0.000 0.875 11 A CB -0.044 19.016 19.000 0.101 0.000 0.929 11 A HN 1.723 nan 8.150 nan 0.000 0.502 12 A N 0.687 123.543 122.820 0.059 0.000 1.969 12 A HA 0.108 4.429 4.320 0.001 0.000 0.218 12 A C 1.248 178.828 177.584 -0.005 0.000 1.169 12 A CA 1.466 53.505 52.037 0.003 0.000 0.635 12 A CB -0.099 18.888 19.000 -0.021 0.000 0.810 12 A HN 0.618 nan 8.150 nan 0.000 0.445 13 K N -3.168 117.240 120.400 0.013 0.000 2.466 13 K HA 0.614 4.934 4.320 0.001 0.000 0.277 13 K C -0.014 176.590 176.600 0.006 0.000 1.039 13 K CA -0.732 55.557 56.287 0.003 0.000 0.904 13 K CB 1.420 33.921 32.500 0.000 0.000 1.506 13 K HN 0.084 nan 8.250 nan 0.000 0.441 14 R N -0.543 119.955 120.500 -0.004 0.000 3.750 14 R HA -0.294 4.046 4.340 0.001 0.000 0.495 14 R C 1.718 178.012 176.300 -0.011 0.000 0.241 14 R CA 1.847 57.941 56.100 -0.011 0.000 1.551 14 R CB -1.827 28.463 30.300 -0.016 0.000 0.956 14 R HN 0.688 nan 8.270 nan 0.000 0.584 15 I N 0.258 120.817 120.570 -0.018 0.000 2.226 15 I HA -0.192 3.979 4.170 0.001 0.000 0.245 15 I C 2.507 178.620 176.117 -0.007 0.000 1.100 15 I CA 1.866 63.155 61.300 -0.019 0.000 1.374 15 I CB -0.628 37.352 38.000 -0.033 0.000 1.057 15 I HN 0.763 nan 8.210 nan 0.000 0.413 16 G N 0.316 109.119 108.800 0.005 0.000 2.422 16 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 16 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 16 G C 1.806 176.717 174.900 0.020 0.000 1.146 16 G CA 0.461 45.572 45.100 0.020 0.000 0.769 16 G HN 0.254 nan 8.290 nan 0.000 0.547 17 R N 0.345 120.853 120.500 0.014 0.000 2.070 17 R HA 0.004 4.345 4.340 0.001 0.000 0.233 17 R C 2.982 179.284 176.300 0.004 0.000 1.137 17 R CA 1.363 57.468 56.100 0.007 0.000 0.945 17 R CB -0.419 29.880 30.300 -0.001 0.000 0.845 17 R HN 0.284 nan 8.270 nan 0.000 0.430 18 A N 0.944 123.764 122.820 0.000 0.000 1.948 18 A HA -0.182 4.139 4.320 0.001 0.000 0.220 18 A C 2.118 179.703 177.584 0.003 0.000 1.177 18 A CA 1.520 53.557 52.037 0.001 0.000 0.636 18 A CB -0.538 18.460 19.000 -0.003 0.000 0.815 18 A HN 0.364 nan 8.150 nan 0.000 0.449 19 I N -0.534 120.034 120.570 -0.003 0.000 2.252 19 I HA -0.231 3.939 4.170 0.001 0.000 0.245 19 I C 2.963 179.073 176.117 -0.011 0.000 1.102 19 I CA 0.954 62.245 61.300 -0.014 0.000 1.385 19 I CB -0.353 37.632 38.000 -0.025 0.000 1.064 19 I HN 0.342 nan 8.210 nan 0.000 0.414 20 A N 0.489 123.311 122.820 0.005 0.000 1.902 20 A HA -0.154 4.166 4.320 0.001 0.000 0.217 20 A C 2.450 180.061 177.584 0.045 0.000 1.181 20 A CA 1.790 53.840 52.037 0.021 0.000 0.623 20 A CB -0.989 18.027 19.000 0.027 0.000 0.818 20 A HN 0.228 nan 8.150 nan 0.000 0.443 21 V N 0.162 120.096 119.914 0.034 0.000 2.295 21 V HA -0.268 3.852 4.120 0.001 0.000 0.246 21 V C 2.503 178.649 176.094 0.087 0.000 1.049 21 V CA 2.348 64.680 62.300 0.053 0.000 1.024 21 V CB -0.611 31.227 31.823 0.025 0.000 0.648 21 V HN 0.518 nan 8.190 nan 0.000 0.447 22 K N -0.484 119.948 120.400 0.053 0.000 2.097 22 K HA -0.065 4.255 4.320 0.001 0.000 0.205 22 K C 2.108 178.746 176.600 0.065 0.000 1.050 22 K CA 1.161 57.479 56.287 0.052 0.000 0.938 22 K CB -0.240 32.277 32.500 0.028 0.000 0.718 22 K HN 0.376 nan 8.250 nan 0.000 0.442 23 L N 0.004 121.249 121.223 0.037 0.000 2.056 23 L HA -0.205 4.135 4.340 0.001 0.000 0.207 23 L C 2.697 179.680 176.870 0.190 0.000 1.078 23 L CA 1.174 56.029 54.840 0.025 0.000 0.749 23 L CB -0.601 41.349 42.059 -0.182 0.000 0.901 23 L HN 0.359 nan 8.230 nan 0.000 0.433 24 H N 0.553 119.662 119.070 0.065 0.000 2.321 24 H HA -0.182 4.375 4.556 0.001 0.000 0.300 24 H C 2.134 177.492 175.328 0.050 0.000 1.087 24 H CA 1.876 57.958 56.048 0.056 0.000 1.319 24 H CB 0.221 29.997 29.762 0.024 0.000 1.379 24 H HN 0.448 nan 8.280 nan 0.000 0.501 25 Q N -0.510 119.355 119.800 0.107 0.000 2.226 25 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 25 Q C 1.903 177.909 176.000 0.010 0.000 0.975 25 Q CA 1.725 57.555 55.803 0.045 0.000 0.866 25 Q CB 0.146 28.927 28.738 0.072 0.000 0.915 25 Q HN 0.403 nan 8.270 nan 0.000 0.440 26 T N -1.303 113.286 114.554 0.058 0.000 3.088 26 T HA 0.116 4.466 4.350 0.001 0.000 0.259 26 T C 1.108 175.800 174.700 -0.014 0.000 1.122 26 T CA 0.853 62.997 62.100 0.074 0.000 1.095 26 T CB 0.372 69.361 68.868 0.202 0.000 0.930 26 T HN 0.574 nan 8.240 nan 0.000 0.508 27 G N 0.219 108.972 108.800 -0.079 0.000 2.175 27 G HA2 -0.173 3.787 3.960 0.001 0.000 0.182 27 G HA3 -0.173 3.787 3.960 0.001 0.000 0.182 27 G C -0.179 174.549 174.900 -0.286 0.000 1.003 27 G CA -0.796 44.173 45.100 -0.218 0.000 0.666 27 G HN 0.474 nan 8.290 nan 0.000 0.506 28 Y N 1.204 121.395 120.300 -0.182 0.000 2.309 28 Y HA 0.611 5.161 4.550 0.001 0.000 0.327 28 Y C 1.459 177.221 175.900 -0.231 0.000 1.172 28 Y CA -0.263 57.733 58.100 -0.173 0.000 1.280 28 Y CB 0.638 39.039 38.460 -0.098 0.000 1.234 28 Y HN 0.105 nan 8.280 nan 0.000 0.512 29 R N 1.675 122.050 120.500 -0.208 0.000 2.490 29 R HA 0.575 4.915 4.340 0.001 0.000 0.278 29 R C -1.103 175.010 176.300 -0.311 0.000 1.069 29 R CA -0.800 54.999 56.100 -0.501 0.000 1.080 29 R CB 0.906 30.403 30.300 -1.339 0.000 1.030 29 R HN 0.514 nan 8.270 nan 0.000 0.491 30 V N -0.903 118.943 119.914 -0.114 0.000 2.709 30 V HA 0.483 4.604 4.120 0.001 0.000 0.308 30 V C -0.368 175.934 176.094 0.347 0.000 1.062 30 V CA -1.040 61.344 62.300 0.139 0.000 0.901 30 V CB 1.993 33.889 31.823 0.122 0.000 1.003 30 V HN 0.395 nan 8.190 nan 0.000 0.425 31 V N 5.762 125.874 119.914 0.330 0.000 2.406 31 V HA 0.431 4.552 4.120 0.001 0.000 0.272 31 V C 0.217 176.432 176.094 0.201 0.000 1.043 31 V CA -0.174 62.290 62.300 0.274 0.000 0.915 31 V CB 1.190 33.149 31.823 0.228 0.000 0.988 31 V HN 0.800 nan 8.190 nan 0.000 0.466 32 I N 5.810 126.495 120.570 0.191 0.000 2.282 32 I HA 0.239 4.409 4.170 0.001 0.000 0.290 32 I C 0.487 176.748 176.117 0.239 0.000 1.090 32 I CA -0.181 61.225 61.300 0.177 0.000 1.231 32 I CB 0.059 38.135 38.000 0.126 0.000 1.434 32 I HN 0.675 nan 8.210 nan 0.000 0.487 33 H N 7.999 127.159 119.070 0.150 0.000 2.562 33 H HA 0.317 4.873 4.556 0.001 0.000 0.352 33 H C -1.459 174.000 175.328 0.218 0.000 1.125 33 H CA -0.040 56.088 56.048 0.134 0.000 1.379 33 H CB 1.198 30.994 29.762 0.057 0.000 1.464 33 H HN 0.562 nan 8.280 nan 0.000 0.563 34 Y N 1.787 121.578 120.300 -0.848 0.000 2.655 34 Y HA 0.268 4.819 4.550 0.001 0.000 0.336 34 Y C 0.173 175.738 175.900 -0.558 0.000 1.154 34 Y CA -0.922 56.853 58.100 -0.541 0.000 1.055 34 Y CB 1.178 39.520 38.460 -0.197 0.000 1.295 34 Y HN 0.700 nan 8.280 nan 0.000 0.465 35 H N 0.089 119.028 119.070 -0.218 0.000 2.311 35 H HA 0.256 4.812 4.556 0.001 0.000 0.289 35 H C 0.099 175.456 175.328 0.049 0.000 1.022 35 H CA 0.478 56.442 56.048 -0.141 0.000 1.416 35 H CB 0.622 30.394 29.762 0.017 0.000 1.480 35 H HN 0.726 nan 8.280 nan 0.000 0.609 36 N N 0.345 118.996 118.700 -0.083 0.000 2.414 36 N HA 0.026 4.767 4.740 0.001 0.000 0.177 36 N C 0.246 175.788 175.510 0.053 0.000 1.062 36 N CA 0.247 53.230 53.050 -0.112 0.000 0.890 36 N CB 0.597 38.973 38.487 -0.186 0.000 1.070 36 N HN 0.022 nan 8.380 nan 0.000 0.454 37 S N 1.411 117.174 115.700 0.104 0.000 4.069 37 S HA 0.294 4.765 4.470 0.001 0.000 0.192 37 S C 1.384 175.833 174.600 -0.253 0.000 1.441 37 S CA -0.285 57.900 58.200 -0.025 0.000 0.994 37 S CB 0.012 63.204 63.200 -0.013 0.000 1.456 37 S HN 0.325 nan 8.310 nan 0.000 0.458 38 A N 2.018 124.682 122.820 -0.260 0.000 1.865 38 A HA -0.168 4.152 4.320 0.001 0.000 0.217 38 A C 2.033 179.370 177.584 -0.411 0.000 1.191 38 A CA 1.496 53.215 52.037 -0.529 0.000 0.623 38 A CB -0.440 18.481 19.000 -0.132 0.000 0.826 38 A HN 0.560 nan 8.150 nan 0.000 0.444 39 E N -0.455 119.616 120.200 -0.216 0.000 2.051 39 E HA -0.079 4.272 4.350 0.001 0.000 0.192 39 E C 2.293 178.798 176.600 -0.158 0.000 0.991 39 E CA 1.299 57.607 56.400 -0.153 0.000 0.799 39 E CB -0.315 29.329 29.700 -0.094 0.000 0.748 39 E HN 0.597 nan 8.360 nan 0.000 0.449 40 A N 0.901 123.628 122.820 -0.156 0.000 1.933 40 A HA -0.127 4.194 4.320 0.001 0.000 0.218 40 A C 2.322 179.811 177.584 -0.158 0.000 1.175 40 A CA 1.754 53.716 52.037 -0.125 0.000 0.628 40 A CB -0.758 18.188 19.000 -0.089 0.000 0.814 40 A HN 0.318 nan 8.150 nan 0.000 0.444 41 A N 0.038 122.694 122.820 -0.274 0.000 1.858 41 A HA -0.035 4.285 4.320 0.001 0.000 0.216 41 A C 2.367 179.824 177.584 -0.212 0.000 1.190 41 A CA 2.456 54.314 52.037 -0.299 0.000 0.617 41 A CB -1.374 17.208 19.000 -0.696 0.000 0.827 41 A HN 1.178 nan 8.150 nan 0.000 0.443 42 V N -2.262 117.507 119.914 -0.242 0.000 2.490 42 V HA -0.161 3.959 4.120 0.001 0.000 0.250 42 V C 2.340 178.380 176.094 -0.090 0.000 1.061 42 V CA 2.655 64.875 62.300 -0.133 0.000 1.064 42 V CB -1.195 30.558 31.823 -0.117 0.000 0.670 42 V HN 0.495 nan 8.190 nan 0.000 0.461 43 S N -0.072 115.570 115.700 -0.097 0.000 2.368 43 S HA -0.141 4.330 4.470 0.001 0.000 0.225 43 S C 1.992 176.554 174.600 -0.063 0.000 1.030 43 S CA 1.924 60.082 58.200 -0.070 0.000 0.999 43 S CB -0.510 62.649 63.200 -0.067 0.000 0.844 43 S HN 0.646 nan 8.310 nan 0.000 0.459 44 L N 0.982 122.162 121.223 -0.070 0.000 1.994 44 L HA -0.083 4.258 4.340 0.001 0.000 0.208 44 L C 2.788 179.615 176.870 -0.072 0.000 1.071 44 L CA 1.723 56.524 54.840 -0.066 0.000 0.745 44 L CB -1.071 40.955 42.059 -0.055 0.000 0.892 44 L HN 0.486 nan 8.230 nan 0.000 0.431 45 A N -0.556 122.232 122.820 -0.054 0.000 1.917 45 A HA -0.287 4.033 4.320 0.001 0.000 0.219 45 A C 1.958 179.518 177.584 -0.040 0.000 1.182 45 A CA 2.102 54.119 52.037 -0.033 0.000 0.633 45 A CB -0.690 18.311 19.000 0.001 0.000 0.819 45 A HN 0.516 nan 8.150 nan 0.000 0.448 46 D N -0.612 119.764 120.400 -0.040 0.000 2.117 46 D HA -0.133 4.507 4.640 0.001 0.000 0.197 46 D C 1.966 178.242 176.300 -0.040 0.000 0.987 46 D CA 1.480 55.461 54.000 -0.032 0.000 0.829 46 D CB -0.189 40.594 40.800 -0.028 0.000 0.961 46 D HN 0.655 nan 8.370 nan 0.000 0.460 47 E N 0.404 120.570 120.200 -0.056 0.000 2.077 47 E HA -0.124 4.227 4.350 0.001 0.000 0.193 47 E C 2.461 179.002 176.600 -0.098 0.000 0.989 47 E CA 0.497 56.861 56.400 -0.061 0.000 0.800 47 E CB -0.028 29.636 29.700 -0.060 0.000 0.746 47 E HN 0.293 nan 8.360 nan 0.000 0.452 48 L N 1.154 122.264 121.223 -0.188 0.000 2.056 48 L HA -0.159 4.182 4.340 0.001 0.000 0.207 48 L C 2.145 178.902 176.870 -0.188 0.000 1.078 48 L CA 0.781 55.362 54.840 -0.432 0.000 0.749 48 L CB -0.534 41.112 42.059 -0.688 0.000 0.901 48 L HN 0.143 nan 8.230 nan 0.000 0.433 49 N N 0.526 119.186 118.700 -0.066 0.000 2.188 49 N HA -0.148 4.593 4.740 0.001 0.000 0.184 49 N C 1.740 177.272 175.510 0.036 0.000 1.018 49 N CA 1.102 54.168 53.050 0.027 0.000 0.858 49 N CB -0.086 38.422 38.487 0.035 0.000 0.989 49 N HN 0.347 nan 8.380 nan 0.000 0.426 50 K N 0.545 120.952 120.400 0.013 0.000 2.209 50 K HA -0.125 4.196 4.320 0.001 0.000 0.204 50 K C 1.669 178.291 176.600 0.036 0.000 1.048 50 K CA 0.845 57.143 56.287 0.019 0.000 0.940 50 K CB 0.098 32.601 32.500 0.005 0.000 0.729 50 K HN 0.066 nan 8.250 nan 0.000 0.451 51 E N 0.645 120.879 120.200 0.056 0.000 2.051 51 E HA 0.018 4.368 4.350 0.001 0.000 0.189 51 E C -0.136 176.533 176.600 0.116 0.000 0.979 51 E CA 1.079 57.538 56.400 0.098 0.000 0.803 51 E CB 0.428 30.223 29.700 0.158 0.000 0.761 51 E HN -0.007 nan 8.360 nan 0.000 0.451 52 R N 0.008 120.608 120.500 0.166 0.000 2.500 52 R HA 0.311 4.651 4.340 0.001 0.000 0.299 52 R C -1.054 175.317 176.300 0.117 0.000 1.038 52 R CA -0.252 55.917 56.100 0.115 0.000 0.903 52 R CB 1.888 32.234 30.300 0.076 0.000 1.177 52 R HN 0.075 nan 8.270 nan 0.000 0.455 53 S N 2.782 118.527 115.700 0.076 0.000 2.560 53 S HA 0.045 4.516 4.470 0.001 0.000 0.284 53 S C 0.401 175.058 174.600 0.095 0.000 1.327 53 S CA -0.512 57.733 58.200 0.075 0.000 1.055 53 S CB 0.398 63.630 63.200 0.053 0.000 0.868 53 S HN 0.777 nan 8.310 nan 0.000 0.506 54 N N 0.030 118.800 118.700 0.116 0.000 2.758 54 N HA -0.141 4.599 4.740 0.001 0.000 0.248 54 N C 0.463 176.119 175.510 0.243 0.000 1.076 54 N CA 1.320 54.471 53.050 0.169 0.000 0.696 54 N CB -2.096 36.474 38.487 0.138 0.000 0.979 54 N HN 1.055 nan 8.380 nan 0.000 0.550 55 T N -4.483 110.203 114.554 0.220 0.000 3.058 55 T HA 0.610 4.961 4.350 0.001 0.000 0.278 55 T C 0.275 175.087 174.700 0.187 0.000 0.974 55 T CA 0.389 62.569 62.100 0.134 0.000 0.893 55 T CB 0.876 69.843 68.868 0.165 0.000 1.138 55 T HN 0.527 nan 8.240 nan 0.000 0.529 56 A N 1.330 124.333 122.820 0.305 0.000 2.437 56 A HA 0.769 5.089 4.320 0.001 0.000 0.293 56 A C -0.631 177.117 177.584 0.273 0.000 1.038 56 A CA -0.736 51.466 52.037 0.275 0.000 0.708 56 A CB 1.610 20.651 19.000 0.068 0.000 1.251 56 A HN 0.926 nan 8.150 nan 0.000 0.409 57 V N 0.248 120.335 119.914 0.289 0.000 3.001 57 V HA 0.939 5.059 4.120 0.001 0.000 0.314 57 V C -0.212 175.966 176.094 0.140 0.000 1.099 57 V CA -0.768 61.617 62.300 0.142 0.000 0.989 57 V CB 1.264 33.092 31.823 0.009 0.000 1.040 57 V HN 0.794 nan 8.190 nan 0.000 0.434 61 A N 3.036 125.777 122.820 -0.131 0.000 2.555 61 A HA 0.495 4.815 4.320 0.001 0.000 0.297 61 A C -1.649 176.025 177.584 0.149 0.000 1.060 61 A CA -0.627 51.467 52.037 0.095 0.000 0.710 61 A CB 1.571 20.660 19.000 0.148 0.000 1.282 61 A HN 0.581 nan 8.150 nan 0.000 0.399 62 D N 1.639 122.043 120.400 0.007 0.000 2.348 62 D HA 0.388 5.028 4.640 0.001 0.000 0.253 62 D C 0.360 176.574 176.300 -0.144 0.000 1.161 62 D CA 0.055 53.885 54.000 -0.282 0.000 0.876 62 D CB 0.778 41.457 40.800 -0.201 0.000 1.160 62 D HN 0.392 nan 8.370 nan 0.000 0.459 63 L N 2.917 124.041 121.223 -0.165 0.000 2.741 63 L HA 0.141 4.482 4.340 0.001 0.000 0.237 63 L C 0.711 177.544 176.870 -0.061 0.000 1.178 63 L CA -0.184 54.603 54.840 -0.088 0.000 0.973 63 L CB 0.077 42.087 42.059 -0.082 0.000 1.255 63 L HN 0.281 nan 8.230 nan 0.000 0.498 64 T N 0.619 115.126 114.554 -0.077 0.000 2.946 64 T HA -0.049 4.302 4.350 0.001 0.000 0.311 64 T C 0.458 175.153 174.700 -0.009 0.000 1.063 64 T CA 0.043 62.127 62.100 -0.026 0.000 1.139 64 T CB 0.423 69.281 68.868 -0.018 0.000 0.994 64 T HN 0.118 nan 8.240 nan 0.000 0.547 65 N N 1.850 120.554 118.700 0.007 0.000 2.492 65 N HA 0.283 5.024 4.740 0.001 0.000 0.262 65 N C -0.324 175.193 175.510 0.012 0.000 1.202 65 N CA 0.238 53.295 53.050 0.012 0.000 0.926 65 N CB 0.309 38.804 38.487 0.014 0.000 1.078 65 N HN 0.802 nan 8.380 nan 0.000 0.454 66 S N 1.330 117.038 115.700 0.014 0.000 2.655 66 S HA 0.289 4.759 4.470 0.001 0.000 0.266 66 S C 0.153 174.763 174.600 0.016 0.000 1.149 66 S CA -0.969 57.239 58.200 0.014 0.000 0.818 66 S CB 0.316 63.523 63.200 0.012 0.000 1.130 66 S HN 0.593 nan 8.310 nan 0.000 0.476 67 N N -0.096 118.613 118.700 0.015 0.000 2.520 67 N HA -0.034 4.706 4.740 0.001 0.000 0.185 67 N C 1.562 177.081 175.510 0.014 0.000 1.068 67 N CA 1.155 54.215 53.050 0.016 0.000 0.911 67 N CB -0.199 38.296 38.487 0.013 0.000 0.961 67 N HN 0.594 nan 8.380 nan 0.000 0.446 68 V N -2.074 117.847 119.914 0.012 0.000 3.650 68 V HA 0.126 4.247 4.120 0.001 0.000 0.271 68 V C 1.746 177.844 176.094 0.008 0.000 1.281 68 V CA 0.285 62.590 62.300 0.009 0.000 1.120 68 V CB -0.455 31.373 31.823 0.008 0.000 0.856 68 V HN 0.236 nan 8.190 nan 0.000 0.443 69 L N 0.629 121.858 121.223 0.010 0.000 2.013 69 L HA -0.078 4.262 4.340 0.001 0.000 0.212 69 L C 0.183 177.058 176.870 0.008 0.000 1.073 69 L CA 2.598 57.443 54.840 0.007 0.000 0.753 69 L CB -1.235 40.833 42.059 0.016 0.000 0.890 69 L HN 0.362 nan 8.230 nan 0.000 0.432 70 P HA -0.185 nan 4.420 nan 0.000 0.216 70 P C 1.433 178.729 177.300 -0.006 0.000 1.153 70 P CA 1.940 65.044 63.100 0.007 0.000 0.858 70 P CB -0.087 31.623 31.700 0.016 0.000 0.789 71 A N -0.737 122.081 122.820 -0.002 0.000 1.902 71 A HA -0.193 4.127 4.320 0.001 0.000 0.217 71 A C 2.392 179.974 177.584 -0.005 0.000 1.181 71 A CA 2.270 54.304 52.037 -0.005 0.000 0.623 71 A CB -1.588 17.411 19.000 -0.002 0.000 0.818 71 A HN 0.126 nan 8.150 nan 0.000 0.443 72 S N -1.062 114.636 115.700 -0.003 0.000 2.368 72 S HA -0.192 4.279 4.470 0.001 0.000 0.225 72 S C 1.939 176.533 174.600 -0.010 0.000 1.030 72 S CA 1.450 59.648 58.200 -0.003 0.000 0.999 72 S CB -0.630 62.567 63.200 -0.006 0.000 0.844 72 S HN 0.723 nan 8.310 nan 0.000 0.459 73 C N 1.152 120.440 119.300 -0.019 0.000 2.440 73 C HA 0.014 4.474 4.460 0.001 0.000 0.278 73 C C 2.646 177.631 174.990 -0.007 0.000 1.295 73 C CA 0.347 59.349 59.018 -0.026 0.000 1.738 73 C CB -1.115 26.605 27.740 -0.033 0.000 1.987 73 C HN 0.663 nan 8.230 nan 0.000 0.492 74 E N 0.792 120.986 120.200 -0.010 0.000 2.085 74 E HA -0.221 4.129 4.350 0.001 0.000 0.194 74 E C 2.097 178.703 176.600 0.009 0.000 0.994 74 E CA 1.138 57.534 56.400 -0.008 0.000 0.801 74 E CB -0.016 29.671 29.700 -0.022 0.000 0.743 74 E HN 0.465 nan 8.360 nan 0.000 0.453 75 E N 0.508 120.713 120.200 0.009 0.000 2.051 75 E HA -0.176 4.175 4.350 0.001 0.000 0.192 75 E C 2.165 178.788 176.600 0.039 0.000 0.991 75 E CA 0.846 57.258 56.400 0.019 0.000 0.799 75 E CB -0.260 29.448 29.700 0.014 0.000 0.748 75 E HN 0.416 nan 8.360 nan 0.000 0.449 76 I N 0.866 121.459 120.570 0.038 0.000 2.163 76 I HA -0.297 3.874 4.170 0.001 0.000 0.243 76 I C 2.213 178.385 176.117 0.091 0.000 1.085 76 I CA 0.812 62.145 61.300 0.056 0.000 1.347 76 I CB -0.275 37.733 38.000 0.012 0.000 1.044 76 I HN 0.104 nan 8.210 nan 0.000 0.408 77 I N 0.690 121.324 120.570 0.106 0.000 2.202 77 I HA -0.272 3.899 4.170 0.001 0.000 0.242 77 I C 2.333 178.599 176.117 0.248 0.000 1.091 77 I CA 1.616 63.031 61.300 0.191 0.000 1.368 77 I CB -1.744 36.373 38.000 0.195 0.000 1.058 77 I HN 0.336 nan 8.210 nan 0.000 0.410 78 N N 1.407 120.199 118.700 0.153 0.000 2.137 78 N HA -0.222 4.518 4.740 0.001 0.000 0.190 78 N C 2.015 177.605 175.510 0.133 0.000 1.017 78 N CA 2.088 55.222 53.050 0.139 0.000 0.859 78 N CB -0.105 38.408 38.487 0.043 0.000 1.002 78 N HN 0.408 nan 8.380 nan 0.000 0.428 79 S N -1.291 114.458 115.700 0.081 0.000 2.399 79 S HA -0.174 4.296 4.470 0.001 0.000 0.231 79 S C 2.495 177.078 174.600 -0.028 0.000 1.022 79 S CA 1.084 59.296 58.200 0.020 0.000 0.983 79 S CB -1.211 62.003 63.200 0.024 0.000 0.803 79 S HN 0.534 nan 8.310 nan 0.000 0.480 80 C N 0.554 119.884 119.300 0.049 0.000 2.476 80 C HA 0.166 4.627 4.460 0.001 0.000 0.278 80 C C 2.294 177.250 174.990 -0.055 0.000 1.274 80 C CA 0.536 59.565 59.018 0.018 0.000 1.713 80 C CB -1.788 25.996 27.740 0.073 0.000 2.039 80 C HN 0.632 nan 8.230 nan 0.000 0.484 81 F N 0.952 120.910 119.950 0.013 0.000 2.269 81 F HA -0.052 4.476 4.527 0.001 0.000 0.301 81 F C 2.570 178.347 175.800 -0.037 0.000 1.082 81 F CA 1.866 59.866 58.000 0.001 0.000 1.360 81 F CB -0.457 38.532 39.000 -0.018 0.000 1.041 81 F HN 0.238 nan 8.300 nan 0.000 0.512 82 R N 0.301 120.847 120.500 0.076 0.000 2.075 82 R HA -0.008 4.333 4.340 0.001 0.000 0.226 82 R C 2.312 178.539 176.300 -0.121 0.000 1.114 82 R CA 1.178 57.272 56.100 -0.009 0.000 0.972 82 R CB -0.399 29.891 30.300 -0.018 0.000 0.869 82 R HN 0.168 nan 8.270 nan 0.000 0.437 83 A N -0.193 122.435 122.820 -0.319 0.000 1.872 83 A HA -0.013 4.307 4.320 0.001 0.000 0.214 83 A C 1.488 178.798 177.584 -0.457 0.000 1.187 83 A CA 1.033 52.690 52.037 -0.634 0.000 0.614 83 A CB -0.280 17.889 19.000 -1.386 0.000 0.826 83 A HN 0.445 nan 8.150 nan 0.000 0.442 84 F N -2.016 117.934 119.950 -0.001 0.000 2.746 84 F HA 0.382 4.910 4.527 0.001 0.000 0.320 84 F C 1.713 177.485 175.800 -0.046 0.000 1.097 84 F CA 0.250 58.234 58.000 -0.026 0.000 1.195 84 F CB 0.693 39.667 39.000 -0.043 0.000 1.056 84 F HN 0.370 nan 8.300 nan 0.000 0.562 85 G N 2.185 111.044 108.800 0.098 0.000 2.189 85 G HA2 -0.315 3.645 3.960 0.001 0.000 0.267 85 G HA3 -0.315 3.645 3.960 0.001 0.000 0.267 85 G C 0.197 175.122 174.900 0.042 0.000 0.975 85 G CA 0.591 45.753 45.100 0.104 0.000 0.644 85 G HN 0.538 nan 8.290 nan 0.000 0.537 86 R N -2.415 117.950 120.500 -0.226 0.000 2.712 86 R HA 0.657 4.997 4.340 0.001 0.000 0.272 86 R C -1.551 174.237 176.300 -0.853 0.000 1.032 86 R CA -0.465 55.318 56.100 -0.527 0.000 0.874 86 R CB 0.873 31.076 30.300 -0.162 0.000 1.256 86 R HN 0.663 nan 8.270 nan 0.000 0.468 87 C N 1.790 120.554 119.300 -0.893 0.000 2.679 87 C HA 0.410 4.871 4.460 0.001 0.000 0.354 87 C C -0.058 174.890 174.990 -0.070 0.000 1.067 87 C CA -0.383 58.381 59.018 -0.423 0.000 1.317 87 C CB 0.665 28.128 27.740 -0.462 0.000 1.843 87 C HN 0.958 nan 8.230 nan 0.000 0.459 88 D N 2.216 122.697 120.400 0.135 0.000 2.338 88 D HA 0.135 4.775 4.640 0.001 0.000 0.208 88 D C 0.118 176.666 176.300 0.414 0.000 0.997 88 D CA 0.864 55.016 54.000 0.253 0.000 0.880 88 D CB 0.995 41.919 40.800 0.208 0.000 0.980 88 D HN 0.374 nan 8.370 nan 0.000 0.509 89 V N 1.920 122.021 119.914 0.312 0.000 2.686 89 V HA 0.294 4.414 4.120 0.001 0.000 0.306 89 V C -1.041 175.033 176.094 -0.034 0.000 1.065 89 V CA -0.883 61.451 62.300 0.056 0.000 0.894 89 V CB 2.795 34.546 31.823 -0.121 0.000 1.004 89 V HN -0.030 nan 8.190 nan 0.000 0.424 90 L N 6.461 127.499 121.223 -0.309 0.000 2.333 90 L HA 0.783 5.124 4.340 0.001 0.000 0.280 90 L C -0.806 175.927 176.870 -0.228 0.000 1.004 90 L CA -0.076 54.597 54.840 -0.277 0.000 0.820 90 L CB 1.877 43.641 42.059 -0.491 0.000 1.247 90 L HN 0.425 nan 8.230 nan 0.000 0.416 91 V N 5.203 125.035 119.914 -0.136 0.000 2.350 91 V HA 0.442 4.562 4.120 0.001 0.000 0.285 91 V C -0.260 175.787 176.094 -0.079 0.000 1.014 91 V CA -0.704 61.531 62.300 -0.109 0.000 0.831 91 V CB 1.165 32.935 31.823 -0.088 0.000 1.000 91 V HN 0.723 nan 8.190 nan 0.000 0.433 92 N N 4.041 122.692 118.700 -0.082 0.000 2.555 92 N HA 0.128 4.869 4.740 0.001 0.000 0.244 92 N C 0.653 176.142 175.510 -0.036 0.000 1.114 92 N CA 0.093 53.107 53.050 -0.060 0.000 0.963 92 N CB 1.055 39.505 38.487 -0.062 0.000 1.276 92 N HN 0.776 nan 8.380 nan 0.000 0.510 93 N N 1.423 120.115 118.700 -0.014 0.000 2.516 93 N HA 0.068 4.808 4.740 0.001 0.000 0.197 93 N C 0.181 175.710 175.510 0.032 0.000 1.064 93 N CA -0.162 52.890 53.050 0.005 0.000 0.866 93 N CB 0.292 38.786 38.487 0.012 0.000 1.255 93 N HN 0.397 nan 8.380 nan 0.000 0.447 94 A N 0.268 123.121 122.820 0.054 0.000 2.540 94 A HA 0.406 4.726 4.320 0.001 0.000 0.239 94 A C -0.021 177.610 177.584 0.080 0.000 1.061 94 A CA 0.436 52.529 52.037 0.094 0.000 0.758 94 A CB -0.101 18.977 19.000 0.129 0.000 0.991 94 A HN 0.281 nan 8.150 nan 0.000 0.502 95 S N 1.026 116.792 115.700 0.110 0.000 2.605 95 S HA 0.557 5.027 4.470 0.001 0.000 0.279 95 S C -0.489 174.222 174.600 0.184 0.000 1.166 95 S CA 0.046 58.327 58.200 0.135 0.000 0.975 95 S CB 0.628 63.909 63.200 0.134 0.000 1.111 95 S HN 1.985 nan 8.310 nan 0.000 0.465 96 A N 3.810 126.743 122.820 0.188 0.000 2.388 96 A HA 0.778 5.098 4.320 0.001 0.000 0.257 96 A C -0.692 177.035 177.584 0.239 0.000 1.095 96 A CA -0.267 51.895 52.037 0.209 0.000 0.791 96 A CB 0.047 19.140 19.000 0.156 0.000 1.029 96 A HN 1.287 nan 8.150 nan 0.000 0.489 97 F N 3.666 123.621 119.950 0.008 0.000 2.915 97 F HA 0.562 5.089 4.527 0.000 0.000 0.350 97 F C -1.473 174.371 175.800 0.074 0.000 1.248 97 F CA -0.488 57.466 58.000 -0.076 0.000 1.084 97 F CB 1.127 40.055 39.000 -0.120 0.000 1.391 97 F HN 0.765 nan 8.300 nan 0.000 0.548 98 Y N 4.039 124.097 120.300 -0.403 0.000 2.638 98 Y HA 0.622 5.173 4.550 0.001 0.000 0.334 98 Y C -3.241 172.093 175.900 -0.944 0.000 1.182 98 Y CA -2.877 54.901 58.100 -0.537 0.000 1.102 98 Y CB 0.351 38.655 38.460 -0.260 0.000 1.343 98 Y HN 0.237 nan 8.280 nan 0.000 0.463 99 P HA 0.214 nan 4.420 nan 0.000 0.271 99 P C -0.379 176.689 177.300 -0.386 0.000 1.218 99 P CA -0.010 62.406 63.100 -1.140 0.000 0.780 99 P CB 1.123 32.330 31.700 -0.821 0.000 0.901 100 T N -1.097 113.274 114.554 -0.305 0.000 3.209 100 T HA 0.412 4.763 4.350 0.001 0.000 0.366 100 T C -2.774 171.874 174.700 -0.086 0.000 1.293 100 T CA -2.230 59.805 62.100 -0.109 0.000 1.417 100 T CB -0.052 68.784 68.868 -0.053 0.000 1.013 100 T HN 0.103 nan 8.240 nan 0.000 0.572 101 P HA 0.203 nan 4.420 nan 0.000 0.265 101 P C 0.997 178.288 177.300 -0.015 0.000 1.193 101 P CA -0.448 62.629 63.100 -0.038 0.000 0.765 101 P CB 0.783 32.464 31.700 -0.031 0.000 0.823 102 L N 1.872 123.095 121.223 -0.001 0.000 2.141 102 L HA -0.032 4.308 4.340 0.001 0.000 0.209 102 L C 0.714 177.587 176.870 0.006 0.000 1.094 102 L CA 1.037 55.880 54.840 0.004 0.000 0.763 102 L CB -0.079 41.986 42.059 0.011 0.000 0.908 102 L HN 0.168 nan 8.230 nan 0.000 0.437 103 V N 0.002 119.920 119.914 0.007 0.000 2.417 103 V HA 0.250 4.370 4.120 0.001 0.000 0.291 103 V C -0.190 175.909 176.094 0.009 0.000 1.024 103 V CA -0.677 61.629 62.300 0.009 0.000 0.861 103 V CB 1.526 33.356 31.823 0.011 0.000 0.985 103 V HN 0.124 nan 8.190 nan 0.000 0.436 104 Q N 3.115 122.923 119.800 0.013 0.000 2.230 104 Q HA 0.661 5.001 4.340 0.001 0.000 0.248 104 Q C 0.594 176.608 176.000 0.022 0.000 0.915 104 Q CA 0.542 56.357 55.803 0.019 0.000 0.900 104 Q CB 1.785 30.540 28.738 0.028 0.000 1.229 104 Q HN 0.754 nan 8.270 nan 0.000 0.439 105 G N 1.969 110.785 108.800 0.027 0.000 2.633 105 G HA2 0.059 4.020 3.960 0.001 0.000 0.198 105 G HA3 0.059 4.020 3.960 0.001 0.000 0.198 105 G C 0.066 174.982 174.900 0.027 0.000 1.198 105 G CA -0.019 45.095 45.100 0.023 0.000 0.685 105 G HN 0.680 nan 8.290 nan 0.000 0.868 106 D N -0.409 120.017 120.400 0.043 0.000 2.469 106 D HA 0.190 4.831 4.640 0.001 0.000 0.215 106 D C -0.174 176.177 176.300 0.085 0.000 1.154 106 D CA -0.083 53.944 54.000 0.046 0.000 0.832 106 D CB 1.076 41.901 40.800 0.040 0.000 1.008 106 D HN 0.308 nan 8.370 nan 0.000 0.506 113 G N 2.193 110.889 108.800 -0.173 0.000 5.306 113 G HA2 -0.346 3.614 3.960 0.001 0.000 0.318 113 G HA3 -0.346 3.614 3.960 0.001 0.000 0.318 113 G C -0.371 174.452 174.900 -0.128 0.000 1.413 113 G CA 0.930 45.941 45.100 -0.148 0.000 0.981 113 G HN 0.512 nan 8.290 nan 0.000 0.788 114 K N 2.237 122.560 120.400 -0.129 0.000 2.168 114 K HA 0.521 4.842 4.320 0.001 0.000 0.258 114 K C 1.033 177.601 176.600 -0.055 0.000 1.010 114 K CA 0.291 56.529 56.287 -0.081 0.000 0.929 114 K CB 0.722 33.176 32.500 -0.077 0.000 0.998 114 K HN 0.719 nan 8.250 nan 0.000 0.479 115 T N -2.046 112.492 114.554 -0.026 0.000 2.802 115 T HA -0.017 4.334 4.350 0.001 0.000 0.305 115 T C 1.202 175.905 174.700 0.006 0.000 1.053 115 T CA -0.765 61.329 62.100 -0.011 0.000 1.058 115 T CB 0.994 69.862 68.868 0.000 0.000 0.988 115 T HN 0.294 nan 8.240 nan 0.000 0.539 116 V N 0.763 120.683 119.914 0.009 0.000 2.515 116 V HA -0.083 4.038 4.120 0.001 0.000 0.250 116 V C 2.551 178.662 176.094 0.027 0.000 1.058 116 V CA 1.779 64.091 62.300 0.020 0.000 1.064 116 V CB -0.827 31.004 31.823 0.013 0.000 0.675 116 V HN 0.877 nan 8.190 nan 0.000 0.461 117 E N -0.281 119.932 120.200 0.021 0.000 2.152 117 E HA -0.120 4.230 4.350 0.001 0.000 0.192 117 E C 2.236 178.855 176.600 0.031 0.000 0.983 117 E CA 1.544 57.958 56.400 0.022 0.000 0.818 117 E CB -0.423 29.286 29.700 0.015 0.000 0.758 117 E HN 0.617 nan 8.360 nan 0.000 0.467 118 T N 1.596 116.172 114.554 0.035 0.000 2.708 118 T HA -0.162 4.188 4.350 0.001 0.000 0.266 118 T C 1.907 176.661 174.700 0.090 0.000 1.037 118 T CA 1.261 63.391 62.100 0.050 0.000 1.146 118 T CB -0.104 68.785 68.868 0.036 0.000 0.865 118 T HN 0.238 nan 8.240 nan 0.000 0.435 119 Q N 0.216 120.083 119.800 0.112 0.000 2.084 119 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 119 Q C 2.565 178.622 176.000 0.096 0.000 0.978 119 Q CA 1.121 57.037 55.803 0.188 0.000 0.844 119 Q CB -0.431 28.426 28.738 0.200 0.000 0.898 119 Q HN 0.334 nan 8.270 nan 0.000 0.426 120 V N 1.092 121.038 119.914 0.054 0.000 2.255 120 V HA -0.322 3.798 4.120 0.001 0.000 0.247 120 V C 2.302 178.411 176.094 0.026 0.000 1.051 120 V CA 2.010 64.325 62.300 0.026 0.000 1.018 120 V CB -1.027 30.805 31.823 0.016 0.000 0.641 120 V HN 0.435 nan 8.190 nan 0.000 0.445 121 A N -0.631 122.210 122.820 0.035 0.000 1.902 121 A HA -0.243 4.077 4.320 0.001 0.000 0.217 121 A C 2.167 179.774 177.584 0.038 0.000 1.181 121 A CA 1.980 54.036 52.037 0.031 0.000 0.623 121 A CB -0.441 18.578 19.000 0.031 0.000 0.818 121 A HN 0.663 nan 8.150 nan 0.000 0.443 122 E N -0.281 119.960 120.200 0.068 0.000 2.028 122 E HA -0.084 4.266 4.350 0.001 0.000 0.190 122 E C 2.024 178.654 176.600 0.050 0.000 0.984 122 E CA 1.116 57.568 56.400 0.086 0.000 0.800 122 E CB -0.267 29.546 29.700 0.189 0.000 0.758 122 E HN 0.598 nan 8.360 nan 0.000 0.448 123 L N 0.546 121.775 121.223 0.010 0.000 2.072 123 L HA -0.114 4.226 4.340 0.001 0.000 0.205 123 L C 2.392 179.260 176.870 -0.004 0.000 1.079 123 L CA 0.911 55.730 54.840 -0.034 0.000 0.752 123 L CB -0.165 41.822 42.059 -0.119 0.000 0.906 123 L HN 0.136 nan 8.230 nan 0.000 0.436 124 I N -0.842 119.724 120.570 -0.006 0.000 2.852 124 I HA -0.043 4.128 4.170 0.001 0.000 0.264 124 I C 2.514 178.629 176.117 -0.003 0.000 1.179 124 I CA 0.750 62.042 61.300 -0.013 0.000 1.480 124 I CB -0.474 37.515 38.000 -0.019 0.000 1.111 124 I HN 0.192 nan 8.210 nan 0.000 0.441 125 G N 1.235 110.040 108.800 0.008 0.000 2.433 125 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 125 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 125 G C 1.786 176.693 174.900 0.011 0.000 1.186 125 G CA 1.596 46.703 45.100 0.012 0.000 0.779 125 G HN 0.413 nan 8.290 nan 0.000 0.543 126 T N -0.795 113.768 114.554 0.016 0.000 2.777 126 T HA -0.078 4.272 4.350 0.001 0.000 0.266 126 T C 2.064 176.775 174.700 0.018 0.000 1.040 126 T CA 1.379 63.490 62.100 0.019 0.000 1.141 126 T CB -0.283 68.614 68.868 0.049 0.000 0.868 126 T HN 0.189 nan 8.240 nan 0.000 0.444 127 N N 1.371 120.081 118.700 0.017 0.000 2.416 127 N HA 0.249 4.990 4.740 0.001 0.000 0.177 127 N C 1.674 177.173 175.510 -0.019 0.000 1.036 127 N CA 1.146 54.193 53.050 -0.006 0.000 0.901 127 N CB 0.131 38.596 38.487 -0.037 0.000 0.976 127 N HN 0.667 nan 8.380 nan 0.000 0.444 128 A N 0.001 122.818 122.820 -0.006 0.000 1.865 128 A HA 0.299 4.620 4.320 0.001 0.000 0.204 128 A C 1.897 179.511 177.584 0.051 0.000 1.791 128 A CA -0.204 51.836 52.037 0.005 0.000 1.067 128 A CB -0.154 18.832 19.000 -0.023 0.000 1.069 128 A HN -0.001 nan 8.150 nan 0.000 0.556 129 I N 0.863 121.460 120.570 0.045 0.000 2.252 129 I HA -0.166 4.005 4.170 0.001 0.000 0.245 129 I C 2.899 179.106 176.117 0.150 0.000 1.102 129 I CA 1.151 62.514 61.300 0.104 0.000 1.385 129 I CB -0.276 37.758 38.000 0.056 0.000 1.064 129 I HN 0.355 nan 8.210 nan 0.000 0.414 130 A N 1.492 124.351 122.820 0.065 0.000 1.851 130 A HA -0.128 4.192 4.320 0.001 0.000 0.216 130 A C 0.139 177.736 177.584 0.021 0.000 1.195 130 A CA 1.832 53.884 52.037 0.024 0.000 0.622 130 A CB -2.031 16.953 19.000 -0.026 0.000 0.831 130 A HN 0.234 nan 8.150 nan 0.000 0.444 131 P HA -0.219 nan 4.420 nan 0.000 0.216 131 P C 1.476 178.809 177.300 0.054 0.000 1.154 131 P CA 1.525 64.634 63.100 0.015 0.000 0.865 131 P CB -0.183 31.528 31.700 0.018 0.000 0.789 132 F N 0.033 119.966 119.950 -0.027 0.000 2.102 132 F HA -0.159 4.369 4.527 0.002 0.000 0.298 132 F C 1.927 177.726 175.800 -0.001 0.000 1.105 132 F CA 1.540 59.532 58.000 -0.013 0.000 1.239 132 F CB -0.994 37.999 39.000 -0.011 0.000 0.991 132 F HN -0.250 nan 8.300 nan 0.000 0.474 133 L N -0.165 120.966 121.223 -0.153 0.000 2.093 133 L HA -0.189 4.151 4.340 0.001 0.000 0.208 133 L C 2.494 179.264 176.870 -0.167 0.000 1.085 133 L CA 0.983 55.676 54.840 -0.245 0.000 0.755 133 L CB -0.809 41.225 42.059 -0.041 0.000 0.904 133 L HN 0.226 nan 8.230 nan 0.000 0.435 134 L N -0.733 120.438 121.223 -0.087 0.000 2.046 134 L HA -0.198 4.142 4.340 0.001 0.000 0.208 134 L C 2.646 179.509 176.870 -0.012 0.000 1.077 134 L CA 1.457 56.274 54.840 -0.039 0.000 0.747 134 L CB -0.855 41.177 42.059 -0.044 0.000 0.896 134 L HN 0.241 nan 8.230 nan 0.000 0.432 135 T N -0.477 114.034 114.554 -0.072 0.000 2.720 135 T HA -0.222 4.128 4.350 0.001 0.000 0.268 135 T C 1.950 176.630 174.700 -0.033 0.000 1.037 135 T CA 1.442 63.513 62.100 -0.048 0.000 1.144 135 T CB -0.163 68.662 68.868 -0.072 0.000 0.864 135 T HN 0.216 nan 8.240 nan 0.000 0.444 136 M N 0.955 120.431 119.600 -0.206 0.000 2.065 136 M HA -0.119 4.362 4.480 0.001 0.000 0.259 136 M C 2.701 178.948 176.300 -0.089 0.000 1.069 136 M CA 1.526 56.699 55.300 -0.213 0.000 1.110 136 M CB -0.485 31.883 32.600 -0.388 0.000 1.328 136 M HN 0.188 nan 8.290 nan 0.000 0.405 137 S N 0.316 115.980 115.700 -0.060 0.000 2.368 137 S HA -0.138 4.332 4.470 0.001 0.000 0.224 137 S C 1.606 176.234 174.600 0.047 0.000 1.029 137 S CA 1.184 59.371 58.200 -0.021 0.000 0.988 137 S CB -0.576 62.620 63.200 -0.006 0.000 0.838 137 S HN 0.419 nan 8.310 nan 0.000 0.462 138 F N 2.640 122.579 119.950 -0.019 0.000 2.065 138 F HA -0.248 4.280 4.527 0.001 0.000 0.298 138 F C 2.326 178.144 175.800 0.029 0.000 1.112 138 F CA 1.463 59.490 58.000 0.045 0.000 1.212 138 F CB -0.599 38.418 39.000 0.028 0.000 0.975 138 F HN 0.190 nan 8.300 nan 0.000 0.476 139 A N -0.654 122.249 122.820 0.138 0.000 1.897 139 A HA -0.157 4.163 4.320 0.001 0.000 0.215 139 A C 2.043 179.538 177.584 -0.149 0.000 1.181 139 A CA 1.368 53.408 52.037 0.005 0.000 0.620 139 A CB -0.884 18.168 19.000 0.087 0.000 0.821 139 A HN 0.515 nan 8.150 nan 0.000 0.443 140 Q N -0.371 119.350 119.800 -0.131 0.000 2.096 140 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 140 Q C 2.044 177.912 176.000 -0.220 0.000 0.982 140 Q CA 1.523 57.225 55.803 -0.169 0.000 0.850 140 Q CB -0.104 28.552 28.738 -0.136 0.000 0.901 140 Q HN 0.405 nan 8.270 nan 0.000 0.422 141 R N 0.270 120.615 120.500 -0.260 0.000 2.280 141 R HA 0.041 4.381 4.340 0.001 0.000 0.207 141 R C 0.049 176.108 176.300 -0.402 0.000 1.043 141 R CA 0.228 56.066 56.100 -0.437 0.000 1.006 141 R CB -0.154 29.762 30.300 -0.640 0.000 0.885 141 R HN 0.347 nan 8.270 nan 0.000 0.467 142 Q N 1.459 121.110 119.800 -0.249 0.000 2.286 142 Q HA -0.064 4.276 4.340 0.001 0.000 0.290 142 Q C 0.887 176.821 176.000 -0.110 0.000 1.049 142 Q CA 0.615 56.331 55.803 -0.146 0.000 0.923 142 Q CB 0.743 29.373 28.738 -0.180 0.000 1.183 142 Q HN 0.052 nan 8.270 nan 0.000 0.383 143 K N 1.249 121.639 120.400 -0.017 0.000 2.020 143 K HA 0.301 4.621 4.320 0.001 0.000 0.206 143 K C 0.956 177.545 176.600 -0.019 0.000 1.038 143 K CA 0.719 57.001 56.287 -0.009 0.000 0.947 143 K CB -0.040 32.507 32.500 0.078 0.000 0.744 143 K HN 0.824 nan 8.250 nan 0.000 0.442 152 S N 2.131 117.840 115.700 0.016 0.000 2.608 152 S HA 0.765 5.236 4.470 0.001 0.000 0.291 152 S C -0.705 173.918 174.600 0.039 0.000 1.146 152 S CA -0.442 57.772 58.200 0.024 0.000 1.043 152 S CB 1.590 64.808 63.200 0.029 0.000 1.037 152 S HN 0.169 nan 8.310 nan 0.000 0.520 153 N N 1.950 120.682 118.700 0.053 0.000 2.727 153 N HA 0.307 5.048 4.740 0.001 0.000 0.252 153 N C -1.462 174.112 175.510 0.107 0.000 1.283 153 N CA -0.389 52.700 53.050 0.065 0.000 0.782 153 N CB 0.029 38.546 38.487 0.050 0.000 1.199 153 N HN 0.720 nan 8.380 nan 0.000 0.520 154 L N 1.581 122.882 121.223 0.129 0.000 2.290 154 L HA 0.532 4.873 4.340 0.001 0.000 0.284 154 L C 0.403 177.379 176.870 0.177 0.000 1.078 154 L CA -0.395 54.579 54.840 0.223 0.000 0.815 154 L CB 0.952 43.164 42.059 0.255 0.000 1.162 154 L HN 0.551 nan 8.230 nan 0.000 0.435 155 S N 3.659 119.439 115.700 0.134 0.000 2.570 155 S HA 0.722 5.193 4.470 0.001 0.000 0.270 155 S C -1.026 173.438 174.600 -0.225 0.000 1.149 155 S CA -0.889 57.295 58.200 -0.026 0.000 0.837 155 S CB 1.730 64.903 63.200 -0.044 0.000 1.124 155 S HN 0.411 nan 8.310 nan 0.000 0.465 156 I N 1.757 122.175 120.570 -0.254 0.000 2.474 156 I HA 0.595 4.766 4.170 0.001 0.000 0.294 156 I C -1.032 174.973 176.117 -0.186 0.000 1.005 156 I CA -1.130 59.978 61.300 -0.320 0.000 1.113 156 I CB 2.125 39.914 38.000 -0.352 0.000 1.289 156 I HN 0.491 nan 8.210 nan 0.000 0.436 157 V N 5.392 125.205 119.914 -0.170 0.000 2.448 157 V HA 0.414 4.534 4.120 0.001 0.000 0.295 157 V C -0.413 175.621 176.094 -0.100 0.000 1.025 157 V CA -0.776 61.456 62.300 -0.115 0.000 0.859 157 V CB 1.766 33.529 31.823 -0.099 0.000 0.988 157 V HN 0.633 nan 8.190 nan 0.000 0.431 158 N N 3.866 122.520 118.700 -0.077 0.000 2.400 158 N HA 0.523 5.264 4.740 0.001 0.000 0.288 158 N C -0.803 174.677 175.510 -0.052 0.000 1.024 158 N CA -0.461 52.551 53.050 -0.063 0.000 0.894 158 N CB 2.346 40.799 38.487 -0.056 0.000 1.173 158 N HN 0.492 nan 8.380 nan 0.000 0.487 159 L N 2.424 123.620 121.223 -0.045 0.000 2.342 159 L HA 0.238 4.578 4.340 0.001 0.000 0.285 159 L C 0.472 177.316 176.870 -0.043 0.000 1.095 159 L CA -0.098 54.718 54.840 -0.040 0.000 0.843 159 L CB 0.049 42.089 42.059 -0.032 0.000 1.201 159 L HN 0.528 nan 8.230 nan 0.000 0.445 160 C N 1.398 120.668 119.300 -0.050 0.000 1.860 160 C HA 0.556 5.016 4.460 0.001 0.000 0.305 160 C C 0.094 175.049 174.990 -0.058 0.000 2.992 160 C CA -0.429 58.549 59.018 -0.067 0.000 1.874 160 C CB 1.010 28.705 27.740 -0.075 0.000 2.420 160 C HN 0.760 nan 8.230 nan 0.000 0.313 161 D N -1.388 118.971 120.400 -0.068 0.000 2.861 161 D HA 0.407 5.048 4.640 0.001 0.000 0.216 161 D C 0.143 176.416 176.300 -0.046 0.000 1.323 161 D CA -0.118 53.857 54.000 -0.041 0.000 0.917 161 D CB 1.575 42.375 40.800 0.000 0.000 1.582 161 D HN 0.518 nan 8.370 nan 0.000 0.576 162 A N 3.669 126.471 122.820 -0.030 0.000 2.015 162 A HA -0.090 4.230 4.320 0.001 0.000 0.219 162 A C 1.571 179.153 177.584 -0.002 0.000 1.163 162 A CA 0.922 52.947 52.037 -0.020 0.000 0.646 162 A CB -0.209 18.785 19.000 -0.011 0.000 0.806 162 A HN 0.542 nan 8.150 nan 0.000 0.448 163 M N -0.354 119.254 119.600 0.014 0.000 2.568 163 M HA 0.127 4.608 4.480 0.001 0.000 0.226 163 M C 1.617 177.950 176.300 0.055 0.000 1.148 163 M CA -0.077 55.251 55.300 0.047 0.000 1.007 163 M CB -0.953 31.687 32.600 0.066 0.000 1.651 163 M HN 0.220 nan 8.290 nan 0.000 0.488 164 V N 1.112 121.029 119.914 0.004 0.000 2.568 164 V HA -0.217 3.904 4.120 0.001 0.000 0.253 164 V C 1.027 177.178 176.094 0.094 0.000 1.072 164 V CA 1.857 64.141 62.300 -0.027 0.000 1.084 164 V CB -0.147 31.531 31.823 -0.241 0.000 0.676 164 V HN 0.377 nan 8.190 nan 0.000 0.469 165 D N -0.763 119.692 120.400 0.092 0.000 2.402 165 D HA 0.169 4.809 4.640 0.001 0.000 0.216 165 D C 0.468 176.835 176.300 0.111 0.000 1.128 165 D CA 0.138 54.225 54.000 0.145 0.000 0.833 165 D CB 0.531 41.398 40.800 0.112 0.000 0.971 165 D HN 0.535 nan 8.370 nan 0.000 0.503 166 Q N 1.274 121.137 119.800 0.105 0.000 3.230 166 Q HA 0.209 4.550 4.340 0.001 0.000 0.303 166 Q C -2.343 173.729 176.000 0.121 0.000 0.884 166 Q CA -1.222 54.642 55.803 0.103 0.000 0.859 166 Q CB 2.149 30.941 28.738 0.091 0.000 1.432 166 Q HN 0.071 nan 8.270 nan 0.000 0.403 170 A N 3.090 126.032 122.820 0.203 0.000 2.887 170 A HA -0.188 4.133 4.320 0.001 0.000 0.257 170 A C -0.355 177.220 177.584 -0.015 0.000 1.372 170 A CA 1.649 53.734 52.037 0.080 0.000 0.879 170 A CB -2.578 16.424 19.000 0.005 0.000 1.082 170 A HN 1.011 nan 8.150 nan 0.000 0.703 171 F N 0.720 120.692 119.950 0.037 0.000 2.850 171 F HA 0.222 4.749 4.527 -0.000 0.000 0.306 171 F C 1.893 177.755 175.800 0.104 0.000 1.162 171 F CA 0.629 58.656 58.000 0.046 0.000 1.327 171 F CB 0.218 39.255 39.000 0.063 0.000 0.953 171 F HN 0.444 nan 8.300 nan 0.000 0.507 172 S N -0.245 115.551 115.700 0.160 0.000 2.359 172 S HA -0.242 4.229 4.470 0.001 0.000 0.223 172 S C 2.026 176.678 174.600 0.087 0.000 1.039 172 S CA 1.276 59.544 58.200 0.113 0.000 1.042 172 S CB -0.653 62.581 63.200 0.058 0.000 0.915 172 S HN 0.486 nan 8.310 nan 0.000 0.439 173 L N -0.230 121.024 121.223 0.051 0.000 2.046 173 L HA -0.079 4.262 4.340 0.001 0.000 0.208 173 L C 2.701 179.598 176.870 0.045 0.000 1.077 173 L CA 2.001 56.854 54.840 0.022 0.000 0.747 173 L CB -0.696 41.355 42.059 -0.014 0.000 0.896 173 L HN 0.412 nan 8.230 nan 0.000 0.432 174 Y N 0.867 121.164 120.300 -0.006 0.000 2.128 174 Y HA -0.330 4.221 4.550 0.001 0.000 0.284 174 Y C 2.495 178.462 175.900 0.112 0.000 1.154 174 Y CA 2.118 60.258 58.100 0.066 0.000 1.149 174 Y CB -0.491 38.093 38.460 0.206 0.000 0.976 174 Y HN 0.215 nan 8.280 nan 0.000 0.505 175 N N -0.158 118.562 118.700 0.033 0.000 2.188 175 N HA -0.193 4.547 4.740 0.001 0.000 0.184 175 N C 1.812 177.319 175.510 -0.004 0.000 1.018 175 N CA 1.584 54.623 53.050 -0.019 0.000 0.858 175 N CB -0.155 38.437 38.487 0.175 0.000 0.989 175 N HN 0.477 nan 8.380 nan 0.000 0.426 176 M N 0.156 119.756 119.600 -0.000 0.000 2.117 176 M HA -0.073 4.407 4.480 0.001 0.000 0.262 176 M C 2.370 178.655 176.300 -0.025 0.000 1.065 176 M CA 1.672 56.970 55.300 -0.003 0.000 1.114 176 M CB -0.580 32.010 32.600 -0.016 0.000 1.361 176 M HN 0.183 nan 8.290 nan 0.000 0.408 177 G N 0.712 109.462 108.800 -0.083 0.000 2.459 177 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 177 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 177 G C 1.649 176.470 174.900 -0.133 0.000 1.183 177 G CA 0.873 45.912 45.100 -0.102 0.000 0.776 177 G HN 0.238 nan 8.290 nan 0.000 0.552 178 K N 0.111 120.361 120.400 -0.250 0.000 2.097 178 K HA -0.045 4.275 4.320 0.001 0.000 0.206 178 K C 2.082 178.588 176.600 -0.156 0.000 1.049 178 K CA 0.780 56.919 56.287 -0.246 0.000 0.933 178 K CB -0.611 31.653 32.500 -0.393 0.000 0.717 178 K HN 0.439 nan 8.250 nan 0.000 0.442 179 H N 0.289 119.285 119.070 -0.124 0.000 2.357 179 H HA 0.000 4.557 4.556 0.002 0.000 0.301 179 H C 1.874 177.164 175.328 -0.064 0.000 1.082 179 H CA 1.487 57.490 56.048 -0.075 0.000 1.342 179 H CB 0.220 29.947 29.762 -0.057 0.000 1.389 179 H HN 0.182 nan 8.280 nan 0.000 0.511 180 A N 0.985 123.836 122.820 0.051 0.000 1.933 180 A HA -0.145 4.176 4.320 0.001 0.000 0.218 180 A C 2.449 180.024 177.584 -0.015 0.000 1.175 180 A CA 1.159 53.198 52.037 0.003 0.000 0.628 180 A CB -0.685 18.300 19.000 -0.025 0.000 0.814 180 A HN 0.301 nan 8.150 nan 0.000 0.444 181 L N -0.085 121.116 121.223 -0.036 0.000 2.083 181 L HA -0.097 4.244 4.340 0.001 0.000 0.209 181 L C 2.376 179.221 176.870 -0.041 0.000 1.083 181 L CA 1.657 56.474 54.840 -0.038 0.000 0.752 181 L CB -0.504 41.519 42.059 -0.061 0.000 0.899 181 L HN 0.166 nan 8.230 nan 0.000 0.433 182 V N -0.082 119.794 119.914 -0.063 0.000 2.295 182 V HA -0.239 3.881 4.120 0.001 0.000 0.246 182 V C 2.623 178.704 176.094 -0.022 0.000 1.049 182 V CA 1.841 64.105 62.300 -0.060 0.000 1.024 182 V CB -1.676 30.083 31.823 -0.106 0.000 0.648 182 V HN 0.608 nan 8.190 nan 0.000 0.447 183 G N -0.029 108.769 108.800 -0.003 0.000 2.446 183 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 183 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 183 G C 1.597 176.504 174.900 0.012 0.000 1.168 183 G CA 1.338 46.443 45.100 0.007 0.000 0.771 183 G HN 0.446 nan 8.290 nan 0.000 0.551 184 L N 1.069 122.303 121.223 0.018 0.000 2.012 184 L HA -0.058 4.282 4.340 0.001 0.000 0.210 184 L C 2.953 179.843 176.870 0.033 0.000 1.073 184 L CA 2.855 57.725 54.840 0.050 0.000 0.748 184 L CB -1.144 40.960 42.059 0.075 0.000 0.891 184 L HN 0.237 nan 8.230 nan 0.000 0.431 185 T N -0.572 113.985 114.554 0.005 0.000 2.665 185 T HA -0.286 4.065 4.350 0.001 0.000 0.268 185 T C 1.818 176.515 174.700 -0.005 0.000 1.035 185 T CA 2.138 64.231 62.100 -0.010 0.000 1.151 185 T CB -0.328 68.525 68.868 -0.026 0.000 0.862 185 T HN 0.518 nan 8.240 nan 0.000 0.438 186 Q N 0.461 120.259 119.800 -0.003 0.000 2.049 186 Q HA -0.016 4.325 4.340 0.001 0.000 0.198 186 Q C 2.872 178.876 176.000 0.006 0.000 0.971 186 Q CA 1.362 57.164 55.803 -0.002 0.000 0.833 186 Q CB -0.194 28.543 28.738 -0.002 0.000 0.896 186 Q HN 0.383 nan 8.270 nan 0.000 0.434 187 S N 0.896 116.607 115.700 0.019 0.000 2.359 187 S HA -0.206 4.265 4.470 0.001 0.000 0.224 187 S C 2.060 176.686 174.600 0.043 0.000 1.035 187 S CA 1.231 59.451 58.200 0.033 0.000 1.018 187 S CB -0.350 62.879 63.200 0.048 0.000 0.876 187 S HN 0.506 nan 8.310 nan 0.000 0.448 188 A N 1.342 124.193 122.820 0.051 0.000 1.969 188 A HA 0.213 4.533 4.320 0.001 0.000 0.218 188 A C 2.329 179.931 177.584 0.031 0.000 1.169 188 A CA 1.537 53.607 52.037 0.055 0.000 0.635 188 A CB -1.001 18.030 19.000 0.052 0.000 0.810 188 A HN 0.499 nan 8.150 nan 0.000 0.445 189 A N -0.046 122.778 122.820 0.007 0.000 1.883 189 A HA -0.125 4.196 4.320 0.001 0.000 0.217 189 A C 2.203 179.773 177.584 -0.023 0.000 1.186 189 A CA 1.659 53.688 52.037 -0.014 0.000 0.624 189 A CB -0.652 18.332 19.000 -0.027 0.000 0.822 189 A HN 0.472 nan 8.150 nan 0.000 0.444 190 L N -1.249 119.963 121.223 -0.018 0.000 2.005 190 L HA -0.185 4.156 4.340 0.001 0.000 0.207 190 L C 2.733 179.581 176.870 -0.035 0.000 1.072 190 L CA 1.905 56.727 54.840 -0.030 0.000 0.744 190 L CB -0.414 41.635 42.059 -0.018 0.000 0.895 190 L HN 0.581 nan 8.230 nan 0.000 0.433 191 E N 0.090 120.289 120.200 -0.001 0.000 2.150 191 E HA -0.181 4.170 4.350 0.001 0.000 0.193 191 E C 2.044 178.649 176.600 0.008 0.000 0.985 191 E CA 0.833 57.242 56.400 0.014 0.000 0.814 191 E CB 0.131 29.872 29.700 0.068 0.000 0.752 191 E HN 0.469 nan 8.360 nan 0.000 0.466 192 L N -0.458 120.790 121.223 0.042 0.000 2.585 192 L HA 0.240 4.581 4.340 0.001 0.000 0.226 192 L C 2.289 179.150 176.870 -0.016 0.000 1.113 192 L CA 0.248 55.164 54.840 0.127 0.000 0.876 192 L CB 0.041 42.221 42.059 0.202 0.000 1.072 192 L HN 0.111 nan 8.230 nan 0.000 0.468 193 A N 1.513 124.279 122.820 -0.090 0.000 1.948 193 A HA -0.133 4.188 4.320 0.001 0.000 0.220 193 A C -0.090 177.384 177.584 -0.184 0.000 1.177 193 A CA 1.638 53.607 52.037 -0.113 0.000 0.636 193 A CB -1.623 17.309 19.000 -0.114 0.000 0.815 193 A HN 0.284 nan 8.150 nan 0.000 0.449 194 P HA -0.114 nan 4.420 nan 0.000 0.225 194 P C 0.363 177.444 177.300 -0.365 0.000 1.148 194 P CA 0.978 63.824 63.100 -0.424 0.000 0.779 194 P CB -0.185 31.130 31.700 -0.641 0.000 0.780 195 Y N -2.279 118.027 120.300 0.011 0.000 2.457 195 Y HA 0.374 4.925 4.550 0.001 0.000 0.263 195 Y C 1.790 177.703 175.900 0.023 0.000 1.164 195 Y CA -0.047 58.062 58.100 0.016 0.000 1.274 195 Y CB -0.281 38.191 38.460 0.021 0.000 1.097 195 Y HN -0.062 nan 8.280 nan 0.000 0.523 196 G N 1.508 110.362 108.800 0.089 0.000 2.143 196 G HA2 -0.306 3.654 3.960 0.001 0.000 0.248 196 G HA3 -0.306 3.654 3.960 0.001 0.000 0.248 196 G C -0.102 174.856 174.900 0.097 0.000 0.991 196 G CA -0.009 45.132 45.100 0.068 0.000 0.689 196 G HN 0.376 nan 8.290 nan 0.000 0.522 197 I N 0.930 121.582 120.570 0.137 0.000 2.304 197 I HA 0.367 4.537 4.170 0.001 0.000 0.291 197 I C 0.938 177.101 176.117 0.077 0.000 1.018 197 I CA -0.687 60.710 61.300 0.161 0.000 1.260 197 I CB 0.811 38.973 38.000 0.270 0.000 1.390 197 I HN 0.038 nan 8.210 nan 0.000 0.475 198 R N 4.852 125.374 120.500 0.037 0.000 2.459 198 R HA 0.664 5.004 4.340 0.001 0.000 0.281 198 R C -1.028 175.251 176.300 -0.036 0.000 1.050 198 R CA -0.628 55.462 56.100 -0.017 0.000 1.055 198 R CB 1.671 31.947 30.300 -0.040 0.000 1.045 198 R HN 0.347 nan 8.270 nan 0.000 0.495 199 V N 3.208 123.095 119.914 -0.046 0.000 2.525 199 V HA 0.398 4.518 4.120 0.001 0.000 0.299 199 V C -0.514 175.547 176.094 -0.056 0.000 1.034 199 V CA -0.879 61.386 62.300 -0.059 0.000 0.863 199 V CB 1.500 33.298 31.823 -0.041 0.000 0.999 199 V HN 0.804 nan 8.190 nan 0.000 0.423 200 N N 2.050 120.712 118.700 -0.065 0.000 2.831 200 N HA 0.767 5.508 4.740 0.001 0.000 0.276 200 N C -0.406 175.076 175.510 -0.047 0.000 1.416 200 N CA -0.407 52.614 53.050 -0.049 0.000 0.799 200 N CB 2.886 41.344 38.487 -0.048 0.000 1.554 200 N HN 0.808 nan 8.380 nan 0.000 0.541 201 G N -0.511 108.270 108.800 -0.031 0.000 2.619 201 G HA2 0.599 4.559 3.960 0.001 0.000 0.296 201 G HA3 0.599 4.559 3.960 0.001 0.000 0.296 201 G C -1.467 173.424 174.900 -0.016 0.000 1.334 201 G CA -0.307 44.774 45.100 -0.032 0.000 0.934 201 G HN 0.249 nan 8.290 nan 0.000 0.476 202 V N 0.446 120.348 119.914 -0.021 0.000 2.531 202 V HA 0.704 4.825 4.120 0.001 0.000 0.301 202 V C 0.060 176.139 176.094 -0.025 0.000 1.034 202 V CA -0.699 61.594 62.300 -0.011 0.000 0.865 202 V CB 1.597 33.416 31.823 -0.007 0.000 0.995 202 V HN 1.178 nan 8.190 nan 0.000 0.424 203 A N 7.365 130.171 122.820 -0.023 0.000 2.399 203 A HA 0.823 5.144 4.320 0.001 0.000 0.327 203 A C -2.781 174.784 177.584 -0.032 0.000 1.367 203 A CA -1.648 50.370 52.037 -0.033 0.000 0.842 203 A CB 0.593 19.571 19.000 -0.036 0.000 1.142 203 A HN 0.582 nan 8.150 nan 0.000 0.495 204 P HA 0.262 nan 4.420 nan 0.000 0.271 204 P C 0.942 178.212 177.300 -0.051 0.000 1.218 204 P CA 0.266 63.337 63.100 -0.049 0.000 0.780 204 P CB 1.409 33.067 31.700 -0.070 0.000 0.901 205 G N 1.275 110.050 108.800 -0.041 0.000 2.549 205 G HA2 0.132 4.092 3.960 0.001 0.000 0.219 205 G HA3 0.132 4.092 3.960 0.001 0.000 0.219 205 G C -0.491 174.368 174.900 -0.068 0.000 1.677 205 G CA -0.003 45.078 45.100 -0.032 0.000 0.929 205 G HN 0.418 nan 8.290 nan 0.000 0.549 206 V N 1.503 121.396 119.914 -0.035 0.000 2.318 206 V HA 0.523 4.644 4.120 0.001 0.000 0.271 206 V C 0.363 176.421 176.094 -0.061 0.000 1.030 206 V CA -0.216 62.046 62.300 -0.063 0.000 0.844 206 V CB 0.555 32.402 31.823 0.039 0.000 1.015 206 V HN 0.501 nan 8.190 nan 0.000 0.460 207 S N 4.692 120.329 115.700 -0.104 0.000 3.124 207 S HA 0.607 5.077 4.470 0.001 0.000 0.234 207 S C 0.086 174.630 174.600 -0.093 0.000 1.045 207 S CA -0.702 57.449 58.200 -0.082 0.000 1.200 207 S CB 0.508 63.657 63.200 -0.085 0.000 1.186 207 S HN 0.529 nan 8.310 nan 0.000 0.617 208 L N 2.484 123.654 121.223 -0.087 0.000 2.559 208 L HA 0.127 4.468 4.340 0.001 0.000 0.274 208 L C -0.396 176.410 176.870 -0.107 0.000 1.205 208 L CA -0.061 54.733 54.840 -0.076 0.000 0.907 208 L CB -0.361 41.662 42.059 -0.060 0.000 1.153 208 L HN 0.464 nan 8.230 nan 0.000 0.490 209 L N 5.288 126.465 121.223 -0.078 0.000 2.456 209 L HA 0.350 4.691 4.340 0.001 0.000 0.257 209 L C -1.842 174.996 176.870 -0.054 0.000 1.162 209 L CA -1.680 53.107 54.840 -0.090 0.000 0.808 209 L CB 0.184 42.218 42.059 -0.042 0.000 1.136 209 L HN 0.415 nan 8.230 nan 0.000 0.466 210 P HA 0.005 nan 4.420 nan 0.000 0.268 210 P C 0.773 178.085 177.300 0.020 0.000 1.205 210 P CA -0.261 62.847 63.100 0.013 0.000 0.771 210 P CB 0.709 32.448 31.700 0.065 0.000 0.858 211 V N 2.808 122.735 119.914 0.022 0.000 2.324 211 V HA -0.312 3.809 4.120 0.001 0.000 0.250 211 V C 2.252 178.363 176.094 0.029 0.000 1.060 211 V CA 2.752 65.065 62.300 0.021 0.000 1.042 211 V CB -1.344 30.490 31.823 0.018 0.000 0.650 211 V HN 0.723 nan 8.190 nan 0.000 0.450 212 A N -1.151 121.691 122.820 0.037 0.000 2.015 212 A HA -0.057 4.263 4.320 0.001 0.000 0.219 212 A C 1.519 179.131 177.584 0.046 0.000 1.163 212 A CA 0.764 52.824 52.037 0.039 0.000 0.646 212 A CB -0.393 18.633 19.000 0.043 0.000 0.806 212 A HN 0.536 nan 8.150 nan 0.000 0.448 213 M N 1.102 120.734 119.600 0.054 0.000 2.252 213 M HA 0.288 4.769 4.480 0.001 0.000 0.348 213 M C 0.750 177.088 176.300 0.062 0.000 1.334 213 M CA 0.096 55.437 55.300 0.068 0.000 1.071 213 M CB 0.309 32.954 32.600 0.076 0.000 1.763 213 M HN 0.317 nan 8.290 nan 0.000 0.452 214 G N 3.129 111.969 108.800 0.067 0.000 2.614 214 G HA2 -0.008 3.952 3.960 0.001 0.000 0.239 214 G HA3 -0.008 3.952 3.960 0.001 0.000 0.239 214 G C 0.322 175.260 174.900 0.063 0.000 1.240 214 G CA -0.378 44.757 45.100 0.057 0.000 0.842 214 G HN 1.009 nan 8.290 nan 0.000 0.584 215 E N -0.006 120.223 120.200 0.048 0.000 2.106 215 E HA -0.169 4.182 4.350 0.001 0.000 0.192 215 E C 2.075 178.706 176.600 0.052 0.000 0.984 215 E CA 1.333 57.761 56.400 0.047 0.000 0.806 215 E CB 0.086 29.806 29.700 0.033 0.000 0.750 215 E HN 0.640 nan 8.360 nan 0.000 0.458 216 E N 0.965 121.192 120.200 0.045 0.000 2.077 216 E HA -0.218 4.133 4.350 0.001 0.000 0.193 216 E C 1.645 178.277 176.600 0.054 0.000 0.989 216 E CA 1.802 58.224 56.400 0.038 0.000 0.800 216 E CB -0.021 29.695 29.700 0.026 0.000 0.746 216 E HN 0.261 nan 8.360 nan 0.000 0.452 217 E N 0.562 120.813 120.200 0.085 0.000 2.077 217 E HA -0.140 4.211 4.350 0.001 0.000 0.193 217 E C 2.002 178.747 176.600 0.241 0.000 0.989 217 E CA 1.383 57.871 56.400 0.146 0.000 0.800 217 E CB -0.100 29.708 29.700 0.180 0.000 0.746 217 E HN 0.224 nan 8.360 nan 0.000 0.452 218 K N 0.541 121.053 120.400 0.188 0.000 2.026 218 K HA -0.156 4.165 4.320 0.001 0.000 0.208 218 K C 1.588 178.289 176.600 0.167 0.000 1.048 218 K CA 1.460 57.860 56.287 0.190 0.000 0.929 218 K CB -0.117 32.446 32.500 0.105 0.000 0.713 218 K HN 0.101 nan 8.250 nan 0.000 0.439 219 D N 0.711 121.170 120.400 0.097 0.000 2.219 219 D HA -0.110 4.531 4.640 0.001 0.000 0.205 219 D C 1.715 178.033 176.300 0.030 0.000 0.970 219 D CA 1.088 55.123 54.000 0.057 0.000 0.851 219 D CB 0.060 40.879 40.800 0.031 0.000 0.943 219 D HN 0.008 nan 8.370 nan 0.000 0.488 220 K N -0.374 120.028 120.400 0.004 0.000 2.057 220 K HA -0.117 4.203 4.320 0.001 0.000 0.207 220 K C 1.910 178.391 176.600 -0.199 0.000 1.049 220 K CA 0.932 57.142 56.287 -0.129 0.000 0.931 220 K CB -0.299 32.075 32.500 -0.210 0.000 0.714 220 K HN 0.230 nan 8.250 nan 0.000 0.440 221 W N 0.825 122.122 121.300 -0.004 0.000 2.409 221 W HA -0.036 4.623 4.660 -0.001 0.000 0.299 221 W C 2.110 178.620 176.519 -0.015 0.000 1.203 221 W CA 0.814 58.152 57.345 -0.011 0.000 1.298 221 W CB -0.104 29.349 29.460 -0.013 0.000 1.127 221 W HN -0.032 nan 8.180 nan 0.000 0.528 222 R N 0.580 121.194 120.500 0.189 0.000 2.096 222 R HA -0.216 4.125 4.340 0.001 0.000 0.240 222 R C 2.026 178.356 176.300 0.051 0.000 1.139 222 R CA 2.059 58.220 56.100 0.102 0.000 0.952 222 R CB -0.700 29.643 30.300 0.071 0.000 0.854 222 R HN 0.197 nan 8.270 nan 0.000 0.436 223 R N 1.380 121.890 120.500 0.017 0.000 2.237 223 R HA -0.050 4.291 4.340 0.001 0.000 0.219 223 R C 1.412 177.695 176.300 -0.029 0.000 1.080 223 R CA 1.306 57.398 56.100 -0.014 0.000 0.995 223 R CB -0.327 29.953 30.300 -0.033 0.000 0.875 223 R HN 0.133 nan 8.270 nan 0.000 0.462 224 K N 0.492 120.875 120.400 -0.027 0.000 2.288 224 K HA 0.074 4.394 4.320 0.001 0.000 0.201 224 K C -0.151 176.447 176.600 -0.003 0.000 1.048 224 K CA 0.679 56.945 56.287 -0.034 0.000 0.956 224 K CB 0.259 32.740 32.500 -0.031 0.000 0.746 224 K HN -0.011 nan 8.250 nan 0.000 0.461 225 V N 3.216 123.142 119.914 0.020 0.000 2.427 225 V HA 0.035 4.156 4.120 0.001 0.000 0.268 225 V C -1.732 174.363 176.094 0.001 0.000 1.046 225 V CA -1.180 61.131 62.300 0.020 0.000 0.970 225 V CB 0.985 32.827 31.823 0.032 0.000 1.001 225 V HN 0.034 nan 8.190 nan 0.000 0.476 226 P HA -0.094 nan 4.420 nan 0.000 0.216 226 P C 0.613 177.908 177.300 -0.008 0.000 1.153 226 P CA 0.521 63.613 63.100 -0.014 0.000 0.848 226 P CB 0.194 31.883 31.700 -0.018 0.000 0.787 227 L N -0.103 121.117 121.223 -0.005 0.000 2.404 227 L HA 0.404 4.745 4.340 0.001 0.000 0.277 227 L C 1.173 178.041 176.870 -0.003 0.000 1.184 227 L CA 0.617 55.453 54.840 -0.005 0.000 1.013 227 L CB -1.269 40.786 42.059 -0.007 0.000 1.318 227 L HN 0.322 nan 8.230 nan 0.000 0.435 228 G N 2.979 111.777 108.800 -0.003 0.000 2.217 228 G HA2 -0.334 3.626 3.960 0.001 0.000 0.246 228 G HA3 -0.334 3.626 3.960 0.001 0.000 0.246 228 G C 0.700 175.601 174.900 0.002 0.000 0.990 228 G CA 0.043 45.143 45.100 -0.001 0.000 0.627 228 G HN 0.588 nan 8.290 nan 0.000 0.522 229 R N -0.806 119.696 120.500 0.003 0.000 3.525 229 R HA -0.181 4.159 4.340 0.001 0.000 0.276 229 R C 0.739 177.048 176.300 0.016 0.000 1.116 229 R CA 2.040 58.144 56.100 0.007 0.000 0.745 229 R CB -1.738 28.562 30.300 0.001 0.000 1.185 229 R HN 1.244 nan 8.270 nan 0.000 0.454 230 R N -0.893 119.618 120.500 0.019 0.000 2.764 230 R HA 0.462 4.802 4.340 0.001 0.000 0.270 230 R C -0.581 175.734 176.300 0.025 0.000 1.014 230 R CA -1.184 54.929 56.100 0.022 0.000 0.904 230 R CB 1.221 31.529 30.300 0.013 0.000 1.236 230 R HN 0.059 nan 8.270 nan 0.000 0.466 231 E N 1.602 121.816 120.200 0.025 0.000 2.374 231 E HA 0.339 4.689 4.350 0.001 0.000 0.260 231 E C -0.583 176.016 176.600 -0.002 0.000 1.101 231 E CA -0.488 55.919 56.400 0.013 0.000 0.907 231 E CB 1.070 30.773 29.700 0.005 0.000 1.014 231 E HN 0.650 nan 8.360 nan 0.000 0.427 232 A N 2.073 124.885 122.820 -0.013 0.000 2.440 232 A HA 0.268 4.589 4.320 0.001 0.000 0.251 232 A C 0.575 178.147 177.584 -0.020 0.000 1.089 232 A CA 0.044 52.071 52.037 -0.016 0.000 0.779 232 A CB -0.127 18.860 19.000 -0.022 0.000 1.022 232 A HN 0.729 nan 8.150 nan 0.000 0.492 233 S N 1.955 117.646 115.700 -0.015 0.000 2.584 233 S HA 0.372 4.842 4.470 0.001 0.000 0.270 233 S C 1.324 175.913 174.600 -0.018 0.000 1.346 233 S CA -0.095 58.096 58.200 -0.015 0.000 1.018 233 S CB 0.944 64.138 63.200 -0.009 0.000 0.899 233 S HN 1.639 nan 8.310 nan 0.000 0.542 234 A N 1.158 123.967 122.820 -0.019 0.000 1.978 234 A HA -0.062 4.259 4.320 0.001 0.000 0.220 234 A C 1.970 179.547 177.584 -0.012 0.000 1.170 234 A CA 1.732 53.758 52.037 -0.019 0.000 0.636 234 A CB -0.997 17.993 19.000 -0.017 0.000 0.810 234 A HN 0.894 nan 8.150 nan 0.000 0.448 235 E N -0.157 120.039 120.200 -0.007 0.000 2.152 235 E HA -0.124 4.226 4.350 0.001 0.000 0.192 235 E C 2.152 178.751 176.600 -0.001 0.000 0.983 235 E CA 1.226 57.625 56.400 -0.002 0.000 0.818 235 E CB -0.256 29.445 29.700 0.001 0.000 0.758 235 E HN 0.753 nan 8.360 nan 0.000 0.467 236 Q N -0.153 119.644 119.800 -0.006 0.000 2.167 236 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 236 Q C 1.812 177.808 176.000 -0.006 0.000 0.970 236 Q CA 0.743 56.542 55.803 -0.007 0.000 0.855 236 Q CB 0.033 28.765 28.738 -0.011 0.000 0.911 236 Q HN 0.268 nan 8.270 nan 0.000 0.438 237 I N 0.625 121.189 120.570 -0.010 0.000 2.202 237 I HA -0.201 3.969 4.170 0.001 0.000 0.242 237 I C 2.355 178.470 176.117 -0.003 0.000 1.091 237 I CA 1.281 62.574 61.300 -0.011 0.000 1.368 237 I CB -1.568 36.419 38.000 -0.023 0.000 1.058 237 I HN 0.111 nan 8.210 nan 0.000 0.410 238 A N 0.641 123.459 122.820 -0.003 0.000 1.940 238 A HA -0.232 4.089 4.320 0.001 0.000 0.219 238 A C 1.993 179.587 177.584 0.016 0.000 1.176 238 A CA 1.912 53.949 52.037 0.000 0.000 0.631 238 A CB -0.647 18.353 19.000 -0.000 0.000 0.814 238 A HN 0.373 nan 8.150 nan 0.000 0.446 239 D N 0.137 120.550 120.400 0.022 0.000 2.116 239 D HA -0.145 4.495 4.640 0.001 0.000 0.193 239 D C 2.238 178.584 176.300 0.077 0.000 0.998 239 D CA 1.717 55.741 54.000 0.041 0.000 0.836 239 D CB -0.409 40.404 40.800 0.022 0.000 0.951 239 D HN 0.451 nan 8.370 nan 0.000 0.449 240 A N 0.556 123.415 122.820 0.065 0.000 1.930 240 A HA -0.112 4.209 4.320 0.001 0.000 0.217 240 A C 2.583 180.244 177.584 0.128 0.000 1.175 240 A CA 1.131 53.236 52.037 0.113 0.000 0.627 240 A CB -0.674 18.365 19.000 0.064 0.000 0.815 240 A HN 0.143 nan 8.150 nan 0.000 0.443 241 V N 0.761 120.706 119.914 0.052 0.000 2.255 241 V HA -0.312 3.809 4.120 0.001 0.000 0.247 241 V C 2.551 178.646 176.094 0.001 0.000 1.051 241 V CA 2.252 64.556 62.300 0.007 0.000 1.018 241 V CB -0.997 30.809 31.823 -0.028 0.000 0.641 241 V HN 0.800 nan 8.190 nan 0.000 0.445 242 I N -1.237 119.349 120.570 0.027 0.000 2.394 242 I HA -0.170 4.000 4.170 0.001 0.000 0.251 242 I C 2.227 178.388 176.117 0.074 0.000 1.136 242 I CA 1.594 62.910 61.300 0.027 0.000 1.425 242 I CB -0.770 37.252 38.000 0.038 0.000 1.079 242 I HN 0.212 nan 8.210 nan 0.000 0.425 243 F N 1.753 121.702 119.950 -0.002 0.000 2.095 243 F HA -0.157 4.370 4.527 0.000 0.000 0.298 243 F C 1.980 177.785 175.800 0.008 0.000 1.104 243 F CA 1.923 59.927 58.000 0.007 0.000 1.232 243 F CB -0.573 38.429 39.000 0.004 0.000 0.987 243 F HN 0.064 nan 8.300 nan 0.000 0.475 244 L N 0.160 121.225 121.223 -0.265 0.000 2.131 244 L HA -0.164 4.176 4.340 0.001 0.000 0.210 244 L C 2.504 179.221 176.870 -0.254 0.000 1.092 244 L CA 1.293 55.927 54.840 -0.343 0.000 0.759 244 L CB -0.732 41.254 42.059 -0.121 0.000 0.903 244 L HN 0.323 nan 8.230 nan 0.000 0.435 245 V N -3.521 116.298 119.914 -0.159 0.000 3.129 245 V HA 0.025 4.145 4.120 0.001 0.000 0.259 245 V C 1.487 177.554 176.094 -0.045 0.000 1.116 245 V CA 0.432 62.676 62.300 -0.093 0.000 1.127 245 V CB -0.575 31.186 31.823 -0.104 0.000 0.742 245 V HN 0.413 nan 8.190 nan 0.000 0.474 246 S N 0.767 116.411 115.700 -0.093 0.000 2.608 246 S HA 0.486 4.956 4.470 0.001 0.000 0.261 246 S C 1.439 175.995 174.600 -0.073 0.000 1.314 246 S CA 0.194 58.369 58.200 -0.042 0.000 0.992 246 S CB 0.915 64.105 63.200 -0.017 0.000 0.935 246 S HN 0.666 nan 8.310 nan 0.000 0.564 247 G N 0.195 108.983 108.800 -0.019 0.000 2.509 247 G HA2 -0.031 3.929 3.960 0.001 0.000 0.218 247 G HA3 -0.031 3.929 3.960 0.001 0.000 0.218 247 G C 1.087 175.981 174.900 -0.010 0.000 1.124 247 G CA 0.389 45.483 45.100 -0.011 0.000 0.776 247 G HN 0.708 nan 8.290 nan 0.000 0.547 248 S N 0.157 115.851 115.700 -0.009 0.000 2.607 248 S HA 0.317 4.787 4.470 0.001 0.000 0.224 248 S C 1.659 176.232 174.600 -0.044 0.000 0.969 248 S CA 0.503 58.737 58.200 0.057 0.000 0.927 248 S CB 0.298 63.630 63.200 0.221 0.000 0.772 248 S HN 0.523 nan 8.310 nan 0.000 0.533 249 A N 0.404 123.077 122.820 -0.245 0.000 2.606 249 A HA 0.304 4.625 4.320 0.001 0.000 0.290 249 A C 1.346 178.857 177.584 -0.122 0.000 1.174 249 A CA -0.390 51.448 52.037 -0.331 0.000 0.958 249 A CB 0.110 18.651 19.000 -0.766 0.000 1.194 249 A HN 0.271 nan 8.150 nan 0.000 0.526 250 Q N -1.382 118.401 119.800 -0.028 0.000 2.364 250 Q HA -0.122 4.218 4.340 0.001 0.000 0.207 250 Q C 0.761 176.809 176.000 0.079 0.000 0.970 250 Q CA 1.151 56.965 55.803 0.019 0.000 0.888 250 Q CB -0.071 28.688 28.738 0.036 0.000 0.951 250 Q HN 0.844 nan 8.270 nan 0.000 0.469 251 Y N 0.150 120.434 120.300 -0.026 0.000 2.457 251 Y HA 0.215 4.766 4.550 0.001 0.000 0.263 251 Y C 0.355 176.248 175.900 -0.012 0.000 1.164 251 Y CA -0.238 57.855 58.100 -0.011 0.000 1.274 251 Y CB 0.664 39.126 38.460 0.003 0.000 1.097 251 Y HN -0.105 nan 8.280 nan 0.000 0.523 252 I N 1.056 121.635 120.570 0.016 0.000 2.312 252 I HA 0.218 4.389 4.170 0.001 0.000 0.291 252 I C 0.074 176.147 176.117 -0.072 0.000 1.031 252 I CA -0.022 61.268 61.300 -0.016 0.000 1.293 252 I CB 1.030 39.027 38.000 -0.005 0.000 1.403 252 I HN -0.079 nan 8.210 nan 0.000 0.484 253 T N 3.591 118.093 114.554 -0.085 0.000 2.956 253 T HA 0.540 4.890 4.350 0.001 0.000 0.312 253 T C 0.475 175.141 174.700 -0.057 0.000 1.151 253 T CA 0.363 62.416 62.100 -0.077 0.000 1.024 253 T CB 1.533 70.344 68.868 -0.096 0.000 1.140 253 T HN 0.932 nan 8.240 nan 0.000 0.473 254 G N 2.407 111.182 108.800 -0.042 0.000 2.162 254 G HA2 -0.220 3.740 3.960 0.001 0.000 0.260 254 G HA3 -0.220 3.740 3.960 0.001 0.000 0.260 254 G C 0.148 175.038 174.900 -0.017 0.000 0.976 254 G CA 0.440 45.522 45.100 -0.029 0.000 0.655 254 G HN 0.980 nan 8.290 nan 0.000 0.533 255 S N -0.071 115.623 115.700 -0.011 0.000 2.508 255 S HA 0.714 5.184 4.470 0.001 0.000 0.284 255 S C 0.195 174.797 174.600 0.005 0.000 1.192 255 S CA -0.373 57.832 58.200 0.007 0.000 1.070 255 S CB 1.613 64.832 63.200 0.032 0.000 1.004 255 S HN 0.372 nan 8.310 nan 0.000 0.493 256 I N 3.313 123.886 120.570 0.004 0.000 2.382 256 I HA 0.373 4.544 4.170 0.001 0.000 0.286 256 I C -0.685 175.438 176.117 0.010 0.000 1.002 256 I CA -0.411 60.887 61.300 -0.003 0.000 1.135 256 I CB 1.074 39.061 38.000 -0.023 0.000 1.288 256 I HN 0.461 nan 8.210 nan 0.000 0.448 257 I N 6.777 127.361 120.570 0.023 0.000 2.312 257 I HA 0.212 4.382 4.170 0.001 0.000 0.291 257 I C 0.285 176.407 176.117 0.009 0.000 1.031 257 I CA -0.595 60.722 61.300 0.029 0.000 1.293 257 I CB 0.523 38.561 38.000 0.064 0.000 1.403 257 I HN 0.440 nan 8.210 nan 0.000 0.484 258 K N 5.291 125.692 120.400 0.001 0.000 2.368 258 K HA 0.283 4.604 4.320 0.001 0.000 0.282 258 K C -0.548 176.047 176.600 -0.008 0.000 1.035 258 K CA -0.204 56.079 56.287 -0.007 0.000 0.973 258 K CB 1.191 33.688 32.500 -0.006 0.000 0.957 258 K HN 0.371 nan 8.250 nan 0.000 0.474 259 V N 4.382 124.289 119.914 -0.012 0.000 2.225 259 V HA 0.048 4.168 4.120 0.001 0.000 0.264 259 V C -0.154 175.931 176.094 -0.015 0.000 1.067 259 V CA -0.392 61.900 62.300 -0.014 0.000 0.903 259 V CB 0.247 32.062 31.823 -0.013 0.000 1.136 259 V HN 0.884 nan 8.190 nan 0.000 0.456 260 D N 1.348 121.742 120.400 -0.010 0.000 2.539 260 D HA 0.141 4.782 4.640 0.001 0.000 0.232 260 D C 1.327 177.628 176.300 0.001 0.000 1.256 260 D CA 0.369 54.366 54.000 -0.005 0.000 0.810 260 D CB 0.615 41.414 40.800 -0.002 0.000 1.090 260 D HN 0.564 nan 8.370 nan 0.000 0.519 261 G N 0.634 109.432 108.800 -0.003 0.000 2.258 261 G HA2 -0.084 3.877 3.960 0.001 0.000 0.274 261 G HA3 -0.084 3.877 3.960 0.001 0.000 0.274 261 G C 1.275 176.175 174.900 -0.001 0.000 1.021 261 G CA 0.805 45.903 45.100 -0.003 0.000 0.798 261 G HN 1.439 nan 8.290 nan 0.000 0.507 262 G N -1.798 107.002 108.800 -0.001 0.000 2.179 262 G HA2 -0.196 3.765 3.960 0.001 0.000 0.260 262 G HA3 -0.196 3.765 3.960 0.001 0.000 0.260 262 G C 1.204 176.106 174.900 0.003 0.000 0.977 262 G CA 1.062 46.161 45.100 -0.000 0.000 0.641 262 G HN 1.592 nan 8.290 nan 0.000 0.533 263 L N 2.119 123.349 121.223 0.012 0.000 2.043 263 L HA -0.035 4.305 4.340 0.001 0.000 0.212 263 L C 2.893 179.778 176.870 0.026 0.000 1.075 263 L CA 3.345 58.199 54.840 0.024 0.000 0.752 263 L CB -0.525 41.562 42.059 0.048 0.000 0.891 263 L HN 0.798 nan 8.230 nan 0.000 0.432 264 S N -1.648 114.066 115.700 0.025 0.000 2.547 264 S HA -0.075 4.396 4.470 0.001 0.000 0.235 264 S C 1.671 176.287 174.600 0.026 0.000 0.980 264 S CA 0.932 59.150 58.200 0.029 0.000 0.941 264 S CB -0.687 62.527 63.200 0.022 0.000 0.763 264 S HN 0.533 nan 8.310 nan 0.000 0.532 265 L N 1.172 122.405 121.223 0.016 0.000 2.607 265 L HA 0.284 4.624 4.340 0.001 0.000 0.228 265 L C -0.142 176.732 176.870 0.007 0.000 1.123 265 L CA -0.178 54.672 54.840 0.017 0.000 0.890 265 L CB 0.125 42.191 42.059 0.011 0.000 1.103 265 L HN 0.169 nan 8.230 nan 0.000 0.468 266 V N 0.888 120.792 119.914 -0.018 0.000 2.408 266 V HA 0.046 4.166 4.120 0.001 0.000 0.267 266 V C 0.289 176.345 176.094 -0.063 0.000 1.047 266 V CA -0.800 61.445 62.300 -0.091 0.000 0.937 266 V CB -0.085 31.677 31.823 -0.100 0.000 0.999 266 V HN 0.379 nan 8.190 nan 0.000 0.472 267 H N 3.671 122.748 119.070 0.010 0.000 2.745 267 H HA 0.618 5.175 4.556 0.002 0.000 0.373 267 H C 0.584 175.915 175.328 0.006 0.000 1.226 267 H CA 0.083 56.137 56.048 0.010 0.000 1.435 267 H CB 0.281 30.048 29.762 0.008 0.000 1.461 267 H HN 0.768 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.962 122.820 0.236 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.128 52.037 0.151 0.000 0.836 268 A CB 0.000 19.067 19.000 0.112 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486