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 3rla_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.634 176.600 0.057 0.000 0.988 6 K CA 0.000 56.301 56.287 0.024 0.000 0.838 6 K CB 0.000 32.566 32.500 0.110 0.000 1.064 7 P HA 0.530 nan 4.420 nan 0.000 0.284 7 P C -0.797 176.554 177.300 0.085 0.000 1.292 7 P CA -0.535 62.611 63.100 0.076 0.000 0.800 7 P CB 0.841 32.562 31.700 0.035 0.000 1.188 8 I N -0.937 119.636 120.570 0.005 0.000 2.785 8 I HA 0.463 4.563 4.170 -0.118 0.000 0.302 8 I C -0.065 176.010 176.117 -0.070 0.000 1.069 8 I CA -0.771 60.470 61.300 -0.099 0.000 1.045 8 I CB 2.334 40.113 38.000 -0.368 0.000 1.236 8 I HN 0.318 nan 8.210 nan 0.000 0.429 9 E N 4.089 124.254 120.200 -0.059 0.000 2.265 9 E HA 0.501 4.781 4.350 -0.118 0.000 0.262 9 E C -1.594 174.986 176.600 -0.033 0.000 0.889 9 E CA -0.599 55.787 56.400 -0.023 0.000 0.789 9 E CB 1.379 31.082 29.700 0.005 0.000 1.221 9 E HN 0.383 nan 8.360 nan 0.000 0.414 10 I N 5.226 125.784 120.570 -0.020 0.000 2.395 10 I HA 0.289 4.388 4.170 -0.118 0.000 0.289 10 I C -0.243 175.886 176.117 0.019 0.000 1.023 10 I CA 0.008 61.302 61.300 -0.010 0.000 1.350 10 I CB 0.944 38.938 38.000 -0.010 0.000 1.409 10 I HN 0.519 nan 8.210 nan 0.000 0.507 11 I N 5.222 125.793 120.570 0.002 0.000 2.447 11 I HA 0.505 4.604 4.170 -0.118 0.000 0.287 11 I C 0.447 176.587 176.117 0.038 0.000 1.023 11 I CA -0.532 60.765 61.300 -0.004 0.000 1.083 11 I CB 1.815 39.764 38.000 -0.085 0.000 1.245 11 I HN 0.657 nan 8.210 nan 0.000 0.434 12 G N 4.067 112.904 108.800 0.062 0.000 2.356 12 G HA2 0.634 4.523 3.960 -0.118 0.000 0.298 12 G HA3 0.634 4.523 3.960 -0.118 0.000 0.298 12 G C -0.421 174.558 174.900 0.132 0.000 1.145 12 G CA -0.443 44.707 45.100 0.084 0.000 0.850 12 G HN 0.752 nan 8.290 nan 0.000 0.487 13 A N 4.103 127.045 122.820 0.203 0.000 3.105 13 A HA 0.612 4.861 4.320 -0.118 0.000 0.336 13 A C -2.140 175.691 177.584 0.412 0.000 1.042 13 A CA -1.252 51.014 52.037 0.381 0.000 0.851 13 A CB 1.082 20.256 19.000 0.289 0.000 1.068 13 A HN 0.460 nan 8.150 nan 0.000 0.477 14 P HA 0.133 nan 4.420 nan 0.000 0.235 14 P C -0.828 176.733 177.300 0.436 0.000 1.765 14 P CA 0.344 63.646 63.100 0.337 0.000 1.034 14 P CB -0.618 31.230 31.700 0.246 0.000 1.984 15 F N 1.834 121.848 119.950 0.106 0.000 2.522 15 F HA 0.450 4.901 4.527 -0.127 0.000 0.324 15 F C 0.689 176.455 175.800 -0.056 0.000 1.077 15 F CA -0.577 57.364 58.000 -0.098 0.000 0.944 15 F CB 2.172 40.880 39.000 -0.486 0.000 1.175 15 F HN 0.020 nan 8.300 nan 0.000 0.468 16 S N 2.353 117.635 115.700 -0.697 0.000 2.993 16 S HA 0.187 4.586 4.470 -0.118 0.000 0.257 16 S C 0.615 174.830 174.600 -0.641 0.000 0.997 16 S CA -0.508 57.394 58.200 -0.497 0.000 1.191 16 S CB -0.046 63.011 63.200 -0.238 0.000 1.143 16 S HN 0.552 nan 8.310 nan 0.000 0.655 17 K N 1.853 121.524 120.400 -1.215 0.000 2.555 17 K HA 0.166 4.415 4.320 -0.118 0.000 0.193 17 K C 1.610 178.026 176.600 -0.307 0.000 1.032 17 K CA 0.804 56.682 56.287 -0.682 0.000 1.004 17 K CB -0.716 31.420 32.500 -0.607 0.000 0.804 17 K HN 0.580 nan 8.250 nan 0.000 0.496 18 G N 1.416 110.064 108.800 -0.254 0.000 2.848 18 G HA2 -0.120 3.770 3.960 -0.118 0.000 0.208 18 G HA3 -0.120 3.770 3.960 -0.118 0.000 0.208 18 G C 0.391 175.197 174.900 -0.156 0.000 1.152 18 G CA 0.132 45.218 45.100 -0.023 0.000 0.789 18 G HN 0.443 nan 8.290 nan 0.000 0.531 19 Q N -1.845 117.789 119.800 -0.278 0.000 2.756 19 Q HA 0.267 4.537 4.340 -0.118 0.000 0.295 19 Q C -2.695 173.172 176.000 -0.222 0.000 0.903 19 Q CA -1.376 54.205 55.803 -0.370 0.000 0.768 19 Q CB 1.294 29.546 28.738 -0.809 0.000 1.472 19 Q HN -0.024 nan 8.270 nan 0.000 0.416 20 P HA -0.119 nan 4.420 nan 0.000 0.216 20 P C -0.343 176.899 177.300 -0.098 0.000 1.153 20 P CA 1.008 64.047 63.100 -0.101 0.000 0.844 20 P CB 0.149 31.811 31.700 -0.063 0.000 0.787 21 R N 1.249 121.687 120.500 -0.104 0.000 2.402 21 R HA 0.357 4.626 4.340 -0.118 0.000 0.331 21 R C 1.191 177.441 176.300 -0.084 0.000 1.040 21 R CA -0.049 56.005 56.100 -0.076 0.000 0.980 21 R CB -0.304 29.961 30.300 -0.057 0.000 0.967 21 R HN 0.140 nan 8.270 nan 0.000 0.440 22 G N 0.611 109.371 108.800 -0.067 0.000 2.651 22 G HA2 0.400 4.289 3.960 -0.118 0.000 0.260 22 G HA3 0.400 4.289 3.960 -0.118 0.000 0.260 22 G C 0.871 175.747 174.900 -0.040 0.000 1.216 22 G CA 0.032 45.094 45.100 -0.064 0.000 0.913 22 G HN 0.656 nan 8.290 nan 0.000 0.535 23 G N -2.168 106.615 108.800 -0.028 0.000 2.391 23 G HA2 -0.212 3.677 3.960 -0.118 0.000 0.204 23 G HA3 -0.212 3.677 3.960 -0.118 0.000 0.204 23 G C 1.427 176.328 174.900 0.001 0.000 1.012 23 G CA 0.838 45.932 45.100 -0.009 0.000 0.651 23 G HN 1.661 nan 8.290 nan 0.000 0.494 24 V N 1.148 121.057 119.914 -0.008 0.000 2.594 24 V HA -0.009 4.041 4.120 -0.118 0.000 0.253 24 V C 2.530 178.644 176.094 0.034 0.000 1.069 24 V CA 2.472 64.779 62.300 0.012 0.000 1.082 24 V CB -0.560 31.264 31.823 0.003 0.000 0.680 24 V HN 0.690 nan 8.190 nan 0.000 0.469 25 E N 1.839 122.055 120.200 0.027 0.000 2.409 25 E HA -0.231 4.048 4.350 -0.118 0.000 0.198 25 E C 1.648 178.293 176.600 0.075 0.000 1.024 25 E CA 1.180 57.623 56.400 0.072 0.000 0.861 25 E CB -0.340 29.400 29.700 0.067 0.000 0.788 25 E HN 0.674 nan 8.360 nan 0.000 0.521 26 K N 0.475 120.904 120.400 0.049 0.000 2.404 26 K HA 0.133 4.382 4.320 -0.118 0.000 0.194 26 K C 1.881 178.507 176.600 0.044 0.000 1.023 26 K CA 0.369 56.681 56.287 0.043 0.000 1.094 26 K CB 0.304 32.822 32.500 0.029 0.000 0.841 26 K HN 0.231 nan 8.250 nan 0.000 0.523 27 G N 3.092 111.923 108.800 0.052 0.000 2.459 27 G HA2 -0.197 3.692 3.960 -0.118 0.000 0.217 27 G HA3 -0.197 3.692 3.960 -0.118 0.000 0.217 27 G C -0.756 174.172 174.900 0.046 0.000 1.183 27 G CA 0.588 45.717 45.100 0.049 0.000 0.776 27 G HN 0.218 nan 8.290 nan 0.000 0.552 28 P HA -0.018 nan 4.420 nan 0.000 0.220 28 P C 1.880 179.202 177.300 0.038 0.000 1.148 28 P CA 1.789 64.919 63.100 0.051 0.000 0.803 28 P CB -0.029 31.712 31.700 0.069 0.000 0.782 29 A N 0.962 123.804 122.820 0.038 0.000 1.840 29 A HA 0.025 4.274 4.320 -0.118 0.000 0.214 29 A C 2.549 180.146 177.584 0.022 0.000 1.198 29 A CA 1.998 54.052 52.037 0.027 0.000 0.608 29 A CB -1.607 17.410 19.000 0.028 0.000 0.839 29 A HN 0.190 nan 8.150 nan 0.000 0.443 30 A N 0.028 122.862 122.820 0.024 0.000 1.884 30 A HA -0.192 4.058 4.320 -0.118 0.000 0.219 30 A C 2.191 179.785 177.584 0.017 0.000 1.197 30 A CA 1.896 53.944 52.037 0.020 0.000 0.637 30 A CB -0.903 18.110 19.000 0.022 0.000 0.827 30 A HN 0.506 nan 8.150 nan 0.000 0.450 31 L N -1.576 119.658 121.223 0.018 0.000 2.083 31 L HA -0.171 4.098 4.340 -0.118 0.000 0.209 31 L C 2.885 179.761 176.870 0.009 0.000 1.083 31 L CA 1.437 56.284 54.840 0.012 0.000 0.752 31 L CB -0.509 41.557 42.059 0.011 0.000 0.899 31 L HN 0.351 nan 8.230 nan 0.000 0.433 32 R N 0.298 120.805 120.500 0.012 0.000 2.066 32 R HA -0.165 4.104 4.340 -0.118 0.000 0.232 32 R C 2.339 178.643 176.300 0.006 0.000 1.131 32 R CA 1.266 57.370 56.100 0.008 0.000 0.955 32 R CB -0.181 30.125 30.300 0.010 0.000 0.851 32 R HN 0.210 nan 8.270 nan 0.000 0.432 33 K N 0.384 120.789 120.400 0.008 0.000 2.280 33 K HA -0.071 4.178 4.320 -0.118 0.000 0.202 33 K C 1.589 178.193 176.600 0.007 0.000 1.047 33 K CA 1.195 57.487 56.287 0.007 0.000 0.942 33 K CB 0.054 32.560 32.500 0.009 0.000 0.739 33 K HN 0.138 nan 8.250 nan 0.000 0.457 34 A N -0.100 122.724 122.820 0.007 0.000 2.235 34 A HA 0.177 4.427 4.320 -0.118 0.000 0.208 34 A C 1.210 178.798 177.584 0.006 0.000 1.172 34 A CA 0.789 52.831 52.037 0.008 0.000 0.786 34 A CB -0.322 18.684 19.000 0.009 0.000 0.804 34 A HN 0.484 nan 8.150 nan 0.000 0.479 35 G N -1.407 107.395 108.800 0.004 0.000 2.131 35 G HA2 -0.219 3.670 3.960 -0.118 0.000 0.223 35 G HA3 -0.219 3.670 3.960 -0.118 0.000 0.223 35 G C 0.679 175.578 174.900 -0.002 0.000 0.990 35 G CA 0.483 45.584 45.100 0.001 0.000 0.671 35 G HN 0.780 nan 8.290 nan 0.000 0.521 36 L N 0.808 122.029 121.223 -0.003 0.000 1.963 36 L HA -0.076 4.193 4.340 -0.118 0.000 0.220 36 L C 2.853 179.713 176.870 -0.016 0.000 1.076 36 L CA 3.123 57.958 54.840 -0.008 0.000 0.772 36 L CB -1.095 40.961 42.059 -0.006 0.000 0.892 36 L HN 0.389 nan 8.230 nan 0.000 0.435 37 V N -0.318 119.585 119.914 -0.018 0.000 2.332 37 V HA -0.287 3.762 4.120 -0.118 0.000 0.248 37 V C 2.599 178.679 176.094 -0.022 0.000 1.055 37 V CA 1.862 64.145 62.300 -0.028 0.000 1.038 37 V CB -0.757 31.053 31.823 -0.023 0.000 0.651 37 V HN 0.462 nan 8.190 nan 0.000 0.450 38 E N 0.280 120.473 120.200 -0.013 0.000 2.097 38 E HA -0.208 4.071 4.350 -0.118 0.000 0.196 38 E C 2.270 178.867 176.600 -0.006 0.000 1.000 38 E CA 1.369 57.764 56.400 -0.007 0.000 0.804 38 E CB -0.225 29.474 29.700 -0.003 0.000 0.740 38 E HN 0.552 nan 8.360 nan 0.000 0.454 39 K N -0.149 120.247 120.400 -0.007 0.000 2.167 39 K HA 0.020 4.270 4.320 -0.118 0.000 0.203 39 K C 2.186 178.780 176.600 -0.010 0.000 1.052 39 K CA 0.482 56.767 56.287 -0.003 0.000 0.956 39 K CB -0.031 32.469 32.500 -0.001 0.000 0.735 39 K HN 0.156 nan 8.250 nan 0.000 0.451 40 L N 1.400 122.607 121.223 -0.027 0.000 2.093 40 L HA -0.182 4.088 4.340 -0.118 0.000 0.208 40 L C 2.171 179.020 176.870 -0.036 0.000 1.085 40 L CA 1.358 56.164 54.840 -0.056 0.000 0.755 40 L CB -0.235 41.753 42.059 -0.118 0.000 0.904 40 L HN 0.138 nan 8.230 nan 0.000 0.435 41 K N 0.129 120.515 120.400 -0.023 0.000 2.152 41 K HA -0.212 4.037 4.320 -0.118 0.000 0.206 41 K C 1.581 178.191 176.600 0.016 0.000 1.048 41 K CA 1.417 57.701 56.287 -0.004 0.000 0.933 41 K CB -0.144 32.353 32.500 -0.006 0.000 0.721 41 K HN 0.386 nan 8.250 nan 0.000 0.447 42 E N 0.814 121.024 120.200 0.017 0.000 2.511 42 E HA -0.056 4.223 4.350 -0.118 0.000 0.196 42 E C 0.622 177.250 176.600 0.046 0.000 1.066 42 E CA 0.466 56.883 56.400 0.029 0.000 0.871 42 E CB 0.030 29.746 29.700 0.025 0.000 0.863 42 E HN 0.386 nan 8.360 nan 0.000 0.520 43 T N -1.631 112.960 114.554 0.061 0.000 2.888 43 T HA 0.104 4.383 4.350 -0.118 0.000 0.283 43 T C 1.027 175.813 174.700 0.144 0.000 1.013 43 T CA -0.706 61.458 62.100 0.107 0.000 0.938 43 T CB 0.963 69.915 68.868 0.139 0.000 1.298 43 T HN 0.107 nan 8.240 nan 0.000 0.580 44 E N -1.072 119.251 120.200 0.205 0.000 2.494 44 E HA 0.107 4.387 4.350 -0.118 0.000 0.193 44 E C -0.734 175.888 176.600 0.036 0.000 1.074 44 E CA -0.089 56.374 56.400 0.105 0.000 0.867 44 E CB -0.435 29.303 29.700 0.064 0.000 0.924 44 E HN 0.563 nan 8.360 nan 0.000 0.502 45 Y N 0.896 121.199 120.300 0.006 0.000 2.419 45 Y HA 0.343 4.822 4.550 -0.117 0.000 0.328 45 Y C 0.239 176.106 175.900 -0.055 0.000 1.162 45 Y CA -1.604 56.479 58.100 -0.028 0.000 1.174 45 Y CB 0.934 39.336 38.460 -0.095 0.000 1.228 45 Y HN -0.104 nan 8.280 nan 0.000 0.473 46 N N 0.725 119.478 118.700 0.087 0.000 2.434 46 N HA 0.414 5.084 4.740 -0.118 0.000 0.272 46 N C -1.294 174.224 175.510 0.015 0.000 1.040 46 N CA -0.254 52.815 53.050 0.032 0.000 0.956 46 N CB 1.398 39.891 38.487 0.011 0.000 1.108 46 N HN 0.255 nan 8.380 nan 0.000 0.481 47 V N 2.542 122.447 119.914 -0.014 0.000 2.555 47 V HA 0.510 4.559 4.120 -0.118 0.000 0.302 47 V C 0.140 176.216 176.094 -0.031 0.000 1.038 47 V CA -0.792 61.477 62.300 -0.051 0.000 0.887 47 V CB 1.838 33.617 31.823 -0.075 0.000 0.991 47 V HN 0.525 nan 8.190 nan 0.000 0.434 48 R N 2.292 122.775 120.500 -0.028 0.000 2.532 48 R HA 0.381 4.651 4.340 -0.118 0.000 0.297 48 R C -1.513 174.789 176.300 0.004 0.000 0.984 48 R CA -0.632 55.464 56.100 -0.007 0.000 0.884 48 R CB 1.615 31.921 30.300 0.009 0.000 1.182 48 R HN 0.753 nan 8.270 nan 0.000 0.442 49 D N 2.239 122.642 120.400 0.005 0.000 2.347 49 D HA 0.027 4.596 4.640 -0.118 0.000 0.235 49 D C 0.565 176.892 176.300 0.046 0.000 1.149 49 D CA 0.073 54.085 54.000 0.019 0.000 0.850 49 D CB 0.826 41.626 40.800 -0.000 0.000 1.061 49 D HN 0.617 nan 8.370 nan 0.000 0.487 50 H N 3.664 122.718 119.070 -0.027 0.000 2.529 50 H HA 0.110 4.596 4.556 -0.116 0.000 0.277 50 H C 0.872 176.180 175.328 -0.032 0.000 0.999 50 H CA 1.321 57.353 56.048 -0.027 0.000 1.256 50 H CB 0.400 30.147 29.762 -0.024 0.000 1.402 50 H HN 0.683 nan 8.280 nan 0.000 0.566 51 G N 0.840 109.686 108.800 0.077 0.000 2.610 51 G HA2 -0.216 3.673 3.960 -0.118 0.000 0.304 51 G HA3 -0.216 3.673 3.960 -0.118 0.000 0.304 51 G C -1.398 173.539 174.900 0.062 0.000 1.309 51 G CA -0.164 44.950 45.100 0.024 0.000 0.906 51 G HN 0.383 nan 8.290 nan 0.000 0.521 52 D N 0.055 120.462 120.400 0.011 0.000 2.175 52 D HA 0.597 5.167 4.640 -0.118 0.000 0.248 52 D C 0.780 177.027 176.300 -0.087 0.000 1.047 52 D CA -0.311 53.683 54.000 -0.010 0.000 0.883 52 D CB 1.196 41.991 40.800 -0.009 0.000 1.180 52 D HN 0.517 nan 8.370 nan 0.000 0.438 53 L N 1.487 122.593 121.223 -0.193 0.000 2.349 53 L HA 0.462 4.731 4.340 -0.118 0.000 0.275 53 L C 0.379 176.832 176.870 -0.696 0.000 1.115 53 L CA -0.813 53.753 54.840 -0.457 0.000 0.820 53 L CB 0.962 42.608 42.059 -0.687 0.000 1.135 53 L HN 0.374 nan 8.230 nan 0.000 0.445 54 A N 4.413 126.924 122.820 -0.515 0.000 2.279 54 A HA 0.603 4.852 4.320 -0.118 0.000 0.306 54 A C -0.705 176.647 177.584 -0.387 0.000 1.300 54 A CA -0.327 51.498 52.037 -0.353 0.000 0.925 54 A CB -0.247 18.655 19.000 -0.164 0.000 1.152 54 A HN 0.458 nan 8.150 nan 0.000 0.544 55 F N 1.402 121.376 119.950 0.039 0.000 2.403 55 F HA 0.631 5.091 4.527 -0.111 0.000 0.326 55 F C 0.419 176.251 175.800 0.054 0.000 1.081 55 F CA -0.820 57.206 58.000 0.043 0.000 1.041 55 F CB 1.814 40.886 39.000 0.119 0.000 1.234 55 F HN 0.324 nan 8.300 nan 0.000 0.503 56 V N 1.544 121.604 119.914 0.243 0.000 2.789 56 V HA 0.417 4.466 4.120 -0.118 0.000 0.311 56 V C -1.178 174.998 176.094 0.138 0.000 1.073 56 V CA -0.769 61.618 62.300 0.145 0.000 0.921 56 V CB 1.968 33.838 31.823 0.078 0.000 1.009 56 V HN 0.706 nan 8.190 nan 0.000 0.426 57 D N 3.581 124.046 120.400 0.109 0.000 2.443 57 D HA 0.279 4.848 4.640 -0.118 0.000 0.239 57 D C -0.287 176.054 176.300 0.068 0.000 1.136 57 D CA 0.372 54.426 54.000 0.090 0.000 0.879 57 D CB 1.307 42.145 40.800 0.065 0.000 1.195 57 D HN 0.344 nan 8.370 nan 0.000 0.443 58 V N 4.778 124.731 119.914 0.064 0.000 2.348 58 V HA 0.245 4.294 4.120 -0.118 0.000 0.270 58 V C -1.811 174.308 176.094 0.041 0.000 1.037 58 V CA -1.511 60.816 62.300 0.045 0.000 0.872 58 V CB 0.961 32.806 31.823 0.038 0.000 1.002 58 V HN 0.550 nan 8.190 nan 0.000 0.464 59 P HA -0.025 nan 4.420 nan 0.000 0.264 59 P C 0.210 177.530 177.300 0.034 0.000 1.183 59 P CA 0.267 63.386 63.100 0.032 0.000 0.763 59 P CB 0.179 31.895 31.700 0.026 0.000 0.807 60 N N 0.810 119.531 118.700 0.034 0.000 2.714 60 N HA -0.207 4.462 4.740 -0.118 0.000 0.252 60 N C -0.345 175.193 175.510 0.047 0.000 1.014 60 N CA 0.719 53.792 53.050 0.038 0.000 0.735 60 N CB -1.420 37.088 38.487 0.034 0.000 0.924 60 N HN 0.426 nan 8.380 nan 0.000 0.540 61 D N 0.178 120.608 120.400 0.051 0.000 2.597 61 D HA 0.071 4.640 4.640 -0.118 0.000 0.228 61 D C -0.548 175.798 176.300 0.077 0.000 1.120 61 D CA 0.171 54.209 54.000 0.063 0.000 1.083 61 D CB -0.420 40.419 40.800 0.064 0.000 1.116 61 D HN 0.272 nan 8.370 nan 0.000 0.487 62 S N 2.814 118.563 115.700 0.081 0.000 2.552 62 S HA 0.104 4.503 4.470 -0.118 0.000 0.289 62 S C -2.149 172.528 174.600 0.130 0.000 1.304 62 S CA -0.909 57.346 58.200 0.093 0.000 1.063 62 S CB 0.619 63.874 63.200 0.092 0.000 0.848 62 S HN 0.382 nan 8.310 nan 0.000 0.499 63 P HA 0.071 nan 4.420 nan 0.000 0.264 63 P C -0.628 176.800 177.300 0.213 0.000 1.193 63 P CA -0.212 62.977 63.100 0.147 0.000 0.763 63 P CB 0.136 31.891 31.700 0.091 0.000 0.810 64 F N 4.869 124.873 119.950 0.090 0.000 2.423 64 F HA 0.141 4.591 4.527 -0.129 0.000 0.356 64 F C 1.367 177.216 175.800 0.081 0.000 1.170 64 F CA 0.304 58.362 58.000 0.096 0.000 1.163 64 F CB -0.555 38.525 39.000 0.134 0.000 1.318 64 F HN 0.537 nan 8.300 nan 0.000 0.569 65 Q N 2.830 122.489 119.800 -0.236 0.000 2.070 65 Q HA -0.364 3.905 4.340 -0.118 0.000 0.177 65 Q C 1.043 176.974 176.000 -0.115 0.000 2.921 65 Q CA 2.475 58.115 55.803 -0.272 0.000 0.206 65 Q CB -1.470 26.959 28.738 -0.515 0.000 0.258 65 Q HN 0.764 nan 8.270 nan 0.000 0.373 66 I N -0.520 119.999 120.570 -0.085 0.000 4.774 66 I HA 0.146 4.246 4.170 -0.118 0.000 0.330 66 I C -0.170 175.970 176.117 0.039 0.000 1.287 66 I CA 0.082 61.371 61.300 -0.018 0.000 1.311 66 I CB 1.499 39.481 38.000 -0.030 0.000 1.315 66 I HN 0.043 nan 8.210 nan 0.000 0.459 67 V N 4.161 124.125 119.914 0.083 0.000 2.450 67 V HA 0.071 4.120 4.120 -0.118 0.000 0.281 67 V C 0.016 176.216 176.094 0.176 0.000 1.019 67 V CA 0.204 62.601 62.300 0.161 0.000 1.062 67 V CB -0.149 31.840 31.823 0.276 0.000 0.979 67 V HN 0.200 nan 8.190 nan 0.000 0.477 68 K N 4.362 124.842 120.400 0.134 0.000 2.118 68 K HA 0.390 4.639 4.320 -0.118 0.000 0.267 68 K C 0.578 177.256 176.600 0.130 0.000 0.991 68 K CA -0.635 55.720 56.287 0.114 0.000 0.916 68 K CB 0.405 32.944 32.500 0.067 0.000 1.041 68 K HN 0.655 nan 8.250 nan 0.000 0.455 69 N N 0.464 119.235 118.700 0.118 0.000 2.727 69 N HA -0.136 4.533 4.740 -0.118 0.000 0.249 69 N C -2.305 173.310 175.510 0.176 0.000 1.048 69 N CA 0.277 53.399 53.050 0.120 0.000 0.714 69 N CB -1.385 37.149 38.487 0.077 0.000 0.959 69 N HN 0.477 nan 8.380 nan 0.000 0.544 70 P HA -0.173 nan 4.420 nan 0.000 0.213 70 P C 1.467 178.848 177.300 0.135 0.000 1.170 70 P CA 1.604 64.878 63.100 0.290 0.000 0.902 70 P CB 0.122 31.991 31.700 0.281 0.000 0.789 71 R N -0.705 119.828 120.500 0.054 0.000 2.092 71 R HA -0.024 4.245 4.340 -0.118 0.000 0.231 71 R C 2.427 178.699 176.300 -0.047 0.000 1.119 71 R CA 1.507 57.583 56.100 -0.040 0.000 0.970 71 R CB -1.031 29.268 30.300 -0.001 0.000 0.864 71 R HN 0.180 nan 8.270 nan 0.000 0.440 72 S N 0.587 116.314 115.700 0.045 0.000 2.356 72 S HA -0.104 4.295 4.470 -0.118 0.000 0.223 72 S C 2.180 176.843 174.600 0.104 0.000 1.032 72 S CA 1.377 59.642 58.200 0.109 0.000 1.005 72 S CB -0.185 63.126 63.200 0.184 0.000 0.867 72 S HN 0.070 nan 8.310 nan 0.000 0.449 73 V N 1.751 121.771 119.914 0.177 0.000 2.270 73 V HA -0.117 3.933 4.120 -0.118 0.000 0.245 73 V C 2.689 178.653 176.094 -0.217 0.000 1.043 73 V CA 1.954 64.343 62.300 0.149 0.000 1.014 73 V CB -1.611 30.433 31.823 0.369 0.000 0.645 73 V HN 0.575 nan 8.190 nan 0.000 0.447 74 G N -0.324 108.135 108.800 -0.569 0.000 2.440 74 G HA2 -0.327 3.562 3.960 -0.118 0.000 0.218 74 G HA3 -0.327 3.562 3.960 -0.118 0.000 0.218 74 G C 1.641 176.370 174.900 -0.285 0.000 1.154 74 G CA 1.216 45.775 45.100 -0.902 0.000 0.767 74 G HN 0.502 nan 8.290 nan 0.000 0.552 75 K N 0.565 120.808 120.400 -0.262 0.000 2.009 75 K HA -0.010 4.239 4.320 -0.118 0.000 0.210 75 K C 2.847 179.292 176.600 -0.258 0.000 1.049 75 K CA 1.419 57.577 56.287 -0.215 0.000 0.929 75 K CB -0.432 31.997 32.500 -0.119 0.000 0.714 75 K HN 0.179 nan 8.250 nan 0.000 0.440 76 A N 1.835 124.445 122.820 -0.349 0.000 1.903 76 A HA -0.242 4.008 4.320 -0.118 0.000 0.219 76 A C 1.918 179.266 177.584 -0.393 0.000 1.191 76 A CA 2.058 53.757 52.037 -0.564 0.000 0.638 76 A CB -0.822 17.196 19.000 -1.635 0.000 0.823 76 A HN 0.472 nan 8.150 nan 0.000 0.451 77 N N -0.854 117.648 118.700 -0.329 0.000 2.244 77 N HA -0.132 4.538 4.740 -0.118 0.000 0.183 77 N C 1.801 177.123 175.510 -0.314 0.000 1.016 77 N CA 1.262 54.251 53.050 -0.103 0.000 0.866 77 N CB -0.206 38.417 38.487 0.226 0.000 0.980 77 N HN 0.755 nan 8.380 nan 0.000 0.430 78 E N 1.195 120.967 120.200 -0.714 0.000 2.047 78 E HA -0.200 4.080 4.350 -0.118 0.000 0.191 78 E C 1.921 178.136 176.600 -0.642 0.000 0.987 78 E CA 0.841 56.417 56.400 -1.373 0.000 0.799 78 E CB 0.080 28.934 29.700 -1.409 0.000 0.752 78 E HN 0.323 nan 8.360 nan 0.000 0.449 79 Q N 0.293 119.871 119.800 -0.369 0.000 2.050 79 Q HA -0.204 4.066 4.340 -0.118 0.000 0.202 79 Q C 2.367 178.297 176.000 -0.118 0.000 0.980 79 Q CA 1.423 57.117 55.803 -0.181 0.000 0.840 79 Q CB -0.118 28.585 28.738 -0.058 0.000 0.898 79 Q HN 0.294 nan 8.270 nan 0.000 0.424 80 L N 0.635 121.817 121.223 -0.069 0.000 2.046 80 L HA -0.080 4.189 4.340 -0.118 0.000 0.208 80 L C 2.217 179.063 176.870 -0.041 0.000 1.077 80 L CA 2.217 57.051 54.840 -0.010 0.000 0.747 80 L CB -0.913 41.172 42.059 0.043 0.000 0.896 80 L HN 0.267 nan 8.230 nan 0.000 0.432 81 A N -0.571 122.196 122.820 -0.089 0.000 1.933 81 A HA -0.105 4.144 4.320 -0.118 0.000 0.218 81 A C 2.435 179.989 177.584 -0.050 0.000 1.175 81 A CA 1.788 53.803 52.037 -0.036 0.000 0.628 81 A CB -1.078 17.886 19.000 -0.060 0.000 0.814 81 A HN 0.577 nan 8.150 nan 0.000 0.444 82 A N -0.611 122.140 122.820 -0.115 0.000 1.898 82 A HA 0.058 4.307 4.320 -0.118 0.000 0.216 82 A C 2.167 179.718 177.584 -0.055 0.000 1.181 82 A CA 1.660 53.647 52.037 -0.083 0.000 0.620 82 A CB -0.767 18.166 19.000 -0.111 0.000 0.819 82 A HN 0.412 nan 8.150 nan 0.000 0.442 83 V N -0.367 119.505 119.914 -0.070 0.000 2.548 83 V HA -0.175 3.875 4.120 -0.118 0.000 0.249 83 V C 2.496 178.531 176.094 -0.099 0.000 1.055 83 V CA 1.734 63.974 62.300 -0.099 0.000 1.065 83 V CB -0.701 31.026 31.823 -0.160 0.000 0.681 83 V HN 0.354 nan 8.190 nan 0.000 0.462 84 V N 0.562 120.447 119.914 -0.049 0.000 2.283 84 V HA -0.183 3.867 4.120 -0.118 0.000 0.243 84 V C 2.771 178.883 176.094 0.030 0.000 1.039 84 V CA 1.943 64.237 62.300 -0.009 0.000 1.016 84 V CB -1.168 30.682 31.823 0.046 0.000 0.650 84 V HN 0.524 nan 8.190 nan 0.000 0.449 85 A N -0.002 122.845 122.820 0.046 0.000 1.940 85 A HA -0.268 3.981 4.320 -0.118 0.000 0.219 85 A C 2.182 179.788 177.584 0.036 0.000 1.176 85 A CA 2.159 54.233 52.037 0.061 0.000 0.631 85 A CB -0.517 18.515 19.000 0.055 0.000 0.814 85 A HN 0.554 nan 8.150 nan 0.000 0.446 86 E N -0.077 120.131 120.200 0.013 0.000 2.051 86 E HA -0.118 4.161 4.350 -0.118 0.000 0.192 86 E C 2.026 178.638 176.600 0.021 0.000 0.991 86 E CA 2.133 58.541 56.400 0.013 0.000 0.799 86 E CB -0.727 28.977 29.700 0.006 0.000 0.748 86 E HN 0.503 nan 8.360 nan 0.000 0.449 87 T N 1.114 115.672 114.554 0.007 0.000 2.821 87 T HA -0.108 4.171 4.350 -0.118 0.000 0.267 87 T C 1.665 176.392 174.700 0.045 0.000 1.046 87 T CA 1.094 63.203 62.100 0.015 0.000 1.139 87 T CB -0.145 68.703 68.868 -0.033 0.000 0.871 87 T HN 0.130 nan 8.240 nan 0.000 0.454 88 Q N 1.089 120.928 119.800 0.065 0.000 2.084 88 Q HA -0.059 4.210 4.340 -0.118 0.000 0.202 88 Q C 2.341 178.399 176.000 0.098 0.000 0.978 88 Q CA 1.315 57.191 55.803 0.122 0.000 0.844 88 Q CB -0.304 28.542 28.738 0.180 0.000 0.898 88 Q HN 0.486 nan 8.270 nan 0.000 0.426 89 K N 0.644 121.077 120.400 0.055 0.000 2.103 89 K HA -0.136 4.113 4.320 -0.118 0.000 0.207 89 K C 0.929 177.551 176.600 0.036 0.000 1.048 89 K CA 1.172 57.477 56.287 0.029 0.000 0.930 89 K CB 0.076 32.586 32.500 0.018 0.000 0.716 89 K HN 0.112 nan 8.250 nan 0.000 0.444 90 N N 0.141 118.867 118.700 0.044 0.000 2.471 90 N HA 0.029 4.698 4.740 -0.118 0.000 0.205 90 N C 0.111 175.654 175.510 0.054 0.000 1.251 90 N CA 0.922 53.997 53.050 0.042 0.000 0.843 90 N CB 0.408 38.919 38.487 0.039 0.000 1.044 90 N HN 0.381 nan 8.380 nan 0.000 0.461 91 G N 0.524 109.369 108.800 0.074 0.000 2.273 91 G HA2 -0.280 3.609 3.960 -0.118 0.000 0.280 91 G HA3 -0.280 3.609 3.960 -0.118 0.000 0.280 91 G C 0.137 175.097 174.900 0.100 0.000 1.047 91 G CA 0.862 46.019 45.100 0.095 0.000 0.869 91 G HN 0.525 nan 8.290 nan 0.000 0.502 92 T N -2.260 112.357 114.554 0.105 0.000 2.908 92 T HA 0.724 5.004 4.350 -0.118 0.000 0.290 92 T C 0.279 175.047 174.700 0.112 0.000 1.034 92 T CA -1.108 61.050 62.100 0.095 0.000 1.010 92 T CB 2.111 71.016 68.868 0.061 0.000 1.068 92 T HN 0.499 nan 8.240 nan 0.000 0.481 93 I N 3.583 124.221 120.570 0.114 0.000 2.421 93 I HA 0.193 4.292 4.170 -0.118 0.000 0.291 93 I C 0.974 177.119 176.117 0.048 0.000 1.089 93 I CA -0.417 60.957 61.300 0.122 0.000 1.354 93 I CB 0.648 38.780 38.000 0.220 0.000 1.413 93 I HN 0.812 nan 8.210 nan 0.000 0.513 94 S N 6.025 121.726 115.700 0.001 0.000 2.565 94 S HA 0.536 4.936 4.470 -0.118 0.000 0.274 94 S C -0.323 174.259 174.600 -0.030 0.000 1.309 94 S CA -0.776 57.403 58.200 -0.035 0.000 1.043 94 S CB 1.711 64.873 63.200 -0.063 0.000 0.939 94 S HN 0.347 nan 8.310 nan 0.000 0.504 95 V N 3.409 123.313 119.914 -0.016 0.000 2.398 95 V HA 0.313 4.362 4.120 -0.118 0.000 0.282 95 V C -0.519 175.579 176.094 0.006 0.000 1.014 95 V CA -0.736 61.570 62.300 0.010 0.000 0.838 95 V CB 1.359 33.195 31.823 0.023 0.000 1.018 95 V HN 0.853 nan 8.190 nan 0.000 0.432 96 V N 6.320 126.243 119.914 0.015 0.000 2.439 96 V HA 0.484 4.534 4.120 -0.118 0.000 0.282 96 V C -0.072 176.052 176.094 0.050 0.000 1.039 96 V CA -0.476 61.848 62.300 0.040 0.000 0.913 96 V CB 1.686 33.549 31.823 0.066 0.000 0.983 96 V HN 0.632 nan 8.190 nan 0.000 0.460 97 L N 4.867 126.127 121.223 0.062 0.000 2.294 97 L HA 0.659 4.929 4.340 -0.118 0.000 0.283 97 L C 0.849 177.775 176.870 0.094 0.000 1.015 97 L CA -0.229 54.650 54.840 0.064 0.000 0.831 97 L CB 1.309 43.400 42.059 0.054 0.000 1.217 97 L HN 0.774 nan 8.230 nan 0.000 0.420 98 G N 1.314 110.170 108.800 0.094 0.000 2.557 98 G HA2 0.655 4.545 3.960 -0.118 0.000 0.292 98 G HA3 0.655 4.545 3.960 -0.118 0.000 0.292 98 G C 0.048 175.013 174.900 0.107 0.000 1.237 98 G CA -0.035 45.136 45.100 0.118 0.000 0.978 98 G HN 0.914 nan 8.290 nan 0.000 0.498 99 G N -0.708 108.159 108.800 0.113 0.000 2.721 99 G HA2 0.250 4.139 3.960 -0.118 0.000 0.686 99 G HA3 0.250 4.139 3.960 -0.118 0.000 0.686 99 G C -0.377 174.597 174.900 0.122 0.000 1.236 99 G CA 0.182 45.366 45.100 0.140 0.000 0.786 99 G HN 1.235 nan 8.290 nan 0.000 0.616 100 D N -0.525 119.950 120.400 0.124 0.000 2.411 100 D HA 0.533 5.103 4.640 -0.118 0.000 0.251 100 D C 1.680 178.094 176.300 0.191 0.000 1.201 100 D CA 0.535 54.615 54.000 0.133 0.000 0.996 100 D CB 0.319 41.160 40.800 0.067 0.000 1.101 100 D HN 1.050 nan 8.370 nan 0.000 0.504 101 N N -0.515 118.322 118.700 0.227 0.000 2.513 101 N HA -0.192 4.477 4.740 -0.118 0.000 0.187 101 N C 1.712 177.379 175.510 0.261 0.000 1.056 101 N CA 1.512 54.700 53.050 0.231 0.000 0.907 101 N CB -0.957 nan 38.487 nan 0.000 0.954 101 N HN 0.528 nan 8.380 nan 0.000 0.445 102 S N -0.352 115.511 115.700 0.271 0.000 2.399 102 S HA -0.112 4.287 4.470 -0.118 0.000 0.231 102 S C 1.714 176.443 174.600 0.215 0.000 1.022 102 S CA 1.500 59.854 58.200 0.255 0.000 0.983 102 S CB -0.301 63.080 63.200 0.303 0.000 0.803 102 S HN 0.476 nan 8.310 nan 0.000 0.480 103 M N 1.780 121.496 119.600 0.194 0.000 2.706 103 M HA 0.243 4.652 4.480 -0.118 0.000 0.251 103 M C 2.184 178.586 176.300 0.169 0.000 1.070 103 M CA 0.393 55.773 55.300 0.134 0.000 1.073 103 M CB -2.047 30.625 32.600 0.119 0.000 1.449 103 M HN 0.565 nan 8.290 nan 0.000 0.531 104 A N 0.605 123.552 122.820 0.211 0.000 1.969 104 A HA -0.089 4.160 4.320 -0.118 0.000 0.218 104 A C 2.241 179.970 177.584 0.242 0.000 1.169 104 A CA 0.936 53.122 52.037 0.248 0.000 0.635 104 A CB -0.487 18.737 19.000 0.373 0.000 0.810 104 A HN 0.440 nan 8.150 nan 0.000 0.445 105 I N -0.226 120.486 120.570 0.238 0.000 2.039 105 I HA -0.258 3.841 4.170 -0.118 0.000 0.233 105 I C 2.723 179.015 176.117 0.292 0.000 1.040 105 I CA 1.522 62.968 61.300 0.243 0.000 1.308 105 I CB -0.968 37.171 38.000 0.231 0.000 1.035 105 I HN 0.379 nan 8.210 nan 0.000 0.392 106 G N -0.689 108.301 108.800 0.318 0.000 2.501 106 G HA2 -0.249 3.640 3.960 -0.118 0.000 0.220 106 G HA3 -0.249 3.640 3.960 -0.118 0.000 0.220 106 G C 1.736 176.757 174.900 0.202 0.000 1.114 106 G CA 1.124 46.400 45.100 0.294 0.000 0.757 106 G HN 0.399 nan 8.290 nan 0.000 0.559 107 S N -0.258 115.555 115.700 0.188 0.000 2.362 107 S HA 0.075 4.474 4.470 -0.118 0.000 0.221 107 S C 2.309 177.012 174.600 0.170 0.000 1.032 107 S CA 0.470 58.781 58.200 0.186 0.000 0.973 107 S CB -0.154 63.182 63.200 0.228 0.000 0.849 107 S HN 0.342 nan 8.310 nan 0.000 0.465 108 I N 1.097 121.717 120.570 0.083 0.000 2.500 108 I HA -0.069 4.030 4.170 -0.118 0.000 0.252 108 I C 2.409 178.607 176.117 0.136 0.000 1.142 108 I CA 0.654 61.950 61.300 -0.008 0.000 1.451 108 I CB -0.227 37.733 38.000 -0.066 0.000 1.093 108 I HN 0.261 nan 8.210 nan 0.000 0.430 109 S N 0.916 116.730 115.700 0.190 0.000 2.343 109 S HA -0.123 4.276 4.470 -0.118 0.000 0.219 109 S C 2.197 176.929 174.600 0.219 0.000 1.033 109 S CA 1.459 59.797 58.200 0.231 0.000 1.014 109 S CB -0.946 62.480 63.200 0.377 0.000 0.915 109 S HN 0.591 nan 8.310 nan 0.000 0.435 110 G N 0.636 109.564 108.800 0.212 0.000 2.442 110 G HA2 -0.272 3.618 3.960 -0.118 0.000 0.219 110 G HA3 -0.272 3.618 3.960 -0.118 0.000 0.219 110 G C 1.160 176.194 174.900 0.224 0.000 1.141 110 G CA 1.097 46.301 45.100 0.172 0.000 0.763 110 G HN 0.647 nan 8.290 nan 0.000 0.554 111 H N 0.430 119.584 119.070 0.139 0.000 2.299 111 H HA 0.045 4.529 4.556 -0.121 0.000 0.302 111 H C 2.862 178.292 175.328 0.169 0.000 1.078 111 H CA 0.845 57.001 56.048 0.180 0.000 1.323 111 H CB 0.108 30.005 29.762 0.225 0.000 1.381 111 H HN 0.347 nan 8.280 nan 0.000 0.498 112 A N 1.087 124.009 122.820 0.171 0.000 2.070 112 A HA -0.152 4.097 4.320 -0.118 0.000 0.220 112 A C 2.338 179.961 177.584 0.064 0.000 1.159 112 A CA 1.054 53.131 52.037 0.065 0.000 0.656 112 A CB -0.425 18.611 19.000 0.061 0.000 0.800 112 A HN 0.449 nan 8.150 nan 0.000 0.453 113 R N -0.950 119.605 120.500 0.090 0.000 2.127 113 R HA -0.079 4.190 4.340 -0.118 0.000 0.238 113 R C 1.429 177.733 176.300 0.006 0.000 1.134 113 R CA 1.578 57.714 56.100 0.060 0.000 0.975 113 R CB -0.222 30.125 30.300 0.079 0.000 0.865 113 R HN 0.421 nan 8.270 nan 0.000 0.447 114 V N -1.279 118.623 119.914 -0.020 0.000 3.644 114 V HA 0.025 4.074 4.120 -0.118 0.000 0.267 114 V C -0.182 175.662 176.094 -0.417 0.000 1.277 114 V CA 0.563 62.754 62.300 -0.182 0.000 1.096 114 V CB -0.043 31.680 31.823 -0.166 0.000 0.828 114 V HN 0.275 nan 8.190 nan 0.000 0.446 115 H N 0.470 119.528 119.070 -0.020 0.000 2.490 115 H HA 0.222 4.707 4.556 -0.119 0.000 0.230 115 H C -1.946 173.334 175.328 -0.080 0.000 1.417 115 H CA -1.063 54.941 56.048 -0.073 0.000 1.449 115 H CB 1.409 31.072 29.762 -0.165 0.000 1.649 115 H HN 0.070 nan 8.280 nan 0.000 0.519 116 P HA -0.141 nan 4.420 nan 0.000 0.228 116 P C 0.431 177.743 177.300 0.020 0.000 1.151 116 P CA 1.025 64.140 63.100 0.024 0.000 0.770 116 P CB 0.454 32.164 31.700 0.016 0.000 0.786 117 D N -0.086 120.332 120.400 0.031 0.000 2.460 117 D HA 0.066 4.636 4.640 -0.118 0.000 0.229 117 D C 0.702 176.999 176.300 -0.005 0.000 1.170 117 D CA -0.426 53.582 54.000 0.013 0.000 0.827 117 D CB -0.601 40.209 40.800 0.018 0.000 0.973 117 D HN 0.122 nan 8.370 nan 0.000 0.496 118 L N 0.093 121.304 121.223 -0.020 0.000 2.456 118 L HA 0.545 4.814 4.340 -0.118 0.000 0.257 118 L C 0.133 177.008 176.870 0.008 0.000 1.162 118 L CA -1.516 53.299 54.840 -0.041 0.000 0.808 118 L CB 0.650 42.628 42.059 -0.134 0.000 1.136 118 L HN 0.166 nan 8.230 nan 0.000 0.466 119 C N -0.470 118.858 119.300 0.047 0.000 2.634 119 C HA 0.900 5.289 4.460 -0.118 0.000 0.313 119 C C -0.082 174.995 174.990 0.144 0.000 1.198 119 C CA -0.962 58.104 59.018 0.080 0.000 1.605 119 C CB 0.817 28.607 27.740 0.084 0.000 2.196 119 C HN 0.740 nan 8.230 nan 0.000 0.486 120 V N 3.211 123.211 119.914 0.142 0.000 2.370 120 V HA 0.422 4.472 4.120 -0.118 0.000 0.283 120 V C 0.022 176.235 176.094 0.199 0.000 1.023 120 V CA -0.215 62.207 62.300 0.204 0.000 0.857 120 V CB 1.273 33.198 31.823 0.171 0.000 0.985 120 V HN 0.824 nan 8.190 nan 0.000 0.443 121 I N 4.882 125.593 120.570 0.235 0.000 2.307 121 I HA 0.266 4.365 4.170 -0.118 0.000 0.289 121 I C -0.591 175.661 176.117 0.225 0.000 1.021 121 I CA -0.193 61.224 61.300 0.195 0.000 1.224 121 I CB 0.980 39.078 38.000 0.164 0.000 1.376 121 I HN 0.674 nan 8.210 nan 0.000 0.470 122 W N 8.550 129.841 121.300 -0.016 0.000 2.298 122 W HA 0.410 5.027 4.660 -0.072 0.000 0.327 122 W C -1.318 175.214 176.519 0.021 0.000 0.988 122 W CA -0.537 56.812 57.345 0.006 0.000 1.448 122 W CB 1.268 30.696 29.460 -0.055 0.000 1.243 122 W HN 0.090 nan 8.180 nan 0.000 0.388 123 V N 7.014 126.826 119.914 -0.170 0.000 2.427 123 V HA 0.228 4.277 4.120 -0.118 0.000 0.268 123 V C 0.021 175.931 176.094 -0.307 0.000 1.046 123 V CA 0.562 62.643 62.300 -0.364 0.000 0.970 123 V CB 0.972 32.152 31.823 -1.073 0.000 1.001 123 V HN 0.468 nan 8.190 nan 0.000 0.476 124 D N 3.311 123.706 120.400 -0.009 0.000 2.783 124 D HA 0.375 4.945 4.640 -0.118 0.000 0.253 124 D C 0.197 176.537 176.300 0.067 0.000 1.206 124 D CA 0.052 54.101 54.000 0.082 0.000 0.740 124 D CB 1.942 42.937 40.800 0.325 0.000 1.313 124 D HN 0.413 nan 8.370 nan 0.000 0.427 125 A N 0.984 123.774 122.820 -0.050 0.000 2.218 125 A HA 0.212 4.461 4.320 -0.118 0.000 0.209 125 A C 0.203 177.544 177.584 -0.405 0.000 1.168 125 A CA 0.846 52.732 52.037 -0.252 0.000 0.804 125 A CB -0.284 18.488 19.000 -0.379 0.000 0.834 125 A HN 0.500 nan 8.150 nan 0.000 0.482 126 H N -2.387 116.728 119.070 0.074 0.000 2.679 126 H HA 0.394 4.878 4.556 -0.120 0.000 0.367 126 H C 1.255 176.588 175.328 0.009 0.000 1.162 126 H CA 0.009 56.068 56.048 0.018 0.000 1.181 126 H CB 1.632 31.423 29.762 0.049 0.000 1.693 126 H HN 0.141 nan 8.280 nan 0.000 0.538 127 T N -2.386 112.104 114.554 -0.106 0.000 2.976 127 T HA -0.037 4.242 4.350 -0.118 0.000 0.257 127 T C 0.215 174.832 174.700 -0.139 0.000 1.051 127 T CA 0.513 62.341 62.100 -0.454 0.000 1.141 127 T CB -0.068 68.430 68.868 -0.616 0.000 0.881 127 T HN 0.708 nan 8.240 nan 0.000 0.461 128 D N 0.298 120.690 120.400 -0.015 0.000 2.723 128 D HA -0.130 4.439 4.640 -0.118 0.000 0.236 128 D C -0.057 176.201 176.300 -0.070 0.000 1.138 128 D CA 0.339 54.347 54.000 0.014 0.000 0.676 128 D CB -1.716 39.233 40.800 0.248 0.000 1.069 128 D HN 0.570 nan 8.370 nan 0.000 0.430 129 I N -0.522 119.985 120.570 -0.105 0.000 3.856 129 I HA 0.030 4.130 4.170 -0.118 0.000 0.330 129 I C 0.123 176.164 176.117 -0.126 0.000 1.546 129 I CA -0.255 60.975 61.300 -0.117 0.000 1.132 129 I CB 0.185 38.125 38.000 -0.100 0.000 1.157 129 I HN -0.131 nan 8.210 nan 0.000 0.440 130 N N 1.792 120.421 118.700 -0.118 0.000 2.497 130 N HA 0.150 4.820 4.740 -0.118 0.000 0.271 130 N C 0.116 175.501 175.510 -0.208 0.000 1.142 130 N CA 0.198 53.173 53.050 -0.125 0.000 0.965 130 N CB 1.106 39.538 38.487 -0.092 0.000 1.077 130 N HN 0.251 nan 8.380 nan 0.000 0.462 131 T N -0.181 114.220 114.554 -0.255 0.000 2.881 131 T HA 0.375 4.654 4.350 -0.118 0.000 0.278 131 T C -1.818 172.705 174.700 -0.295 0.000 0.982 131 T CA -1.631 60.185 62.100 -0.474 0.000 0.989 131 T CB 1.401 69.996 68.868 -0.454 0.000 1.058 131 T HN 0.161 nan 8.240 nan 0.000 0.529 132 P HA 0.083 nan 4.420 nan 0.000 0.226 132 P C 1.021 178.289 177.300 -0.055 0.000 1.146 132 P CA 0.785 63.833 63.100 -0.087 0.000 0.773 132 P CB -0.058 31.667 31.700 0.040 0.000 0.772 133 L N -2.204 118.986 121.223 -0.055 0.000 2.515 133 L HA 0.066 4.335 4.340 -0.118 0.000 0.223 133 L C 2.149 178.995 176.870 -0.041 0.000 1.079 133 L CA 1.202 56.024 54.840 -0.031 0.000 0.857 133 L CB -0.845 41.219 42.059 0.008 0.000 1.050 133 L HN 0.055 nan 8.230 nan 0.000 0.476 134 T N -4.004 110.516 114.554 -0.057 0.000 3.035 134 T HA -0.006 4.273 4.350 -0.118 0.000 0.259 134 T C 1.034 175.706 174.700 -0.048 0.000 1.078 134 T CA 0.238 62.309 62.100 -0.048 0.000 1.132 134 T CB -0.716 68.124 68.868 -0.046 0.000 0.900 134 T HN 0.226 nan 8.240 nan 0.000 0.480 135 T N 1.833 116.354 114.554 -0.055 0.000 2.908 135 T HA 0.223 4.502 4.350 -0.118 0.000 0.301 135 T C 0.941 175.625 174.700 -0.027 0.000 1.019 135 T CA -0.237 61.840 62.100 -0.039 0.000 1.152 135 T CB 0.991 69.842 68.868 -0.028 0.000 0.966 135 T HN 0.179 nan 8.240 nan 0.000 0.540 136 S N 1.404 117.092 115.700 -0.021 0.000 2.503 136 S HA 0.153 4.552 4.470 -0.118 0.000 0.217 136 S C 1.074 175.671 174.600 -0.004 0.000 0.999 136 S CA -0.172 58.019 58.200 -0.015 0.000 0.914 136 S CB 0.075 63.266 63.200 -0.015 0.000 0.782 136 S HN 0.965 nan 8.310 nan 0.000 0.520 137 S N 0.155 115.858 115.700 0.004 0.000 2.536 137 S HA 0.678 5.077 4.470 -0.118 0.000 0.298 137 S C 0.482 175.102 174.600 0.033 0.000 1.083 137 S CA -0.582 57.632 58.200 0.023 0.000 0.995 137 S CB 1.687 64.912 63.200 0.042 0.000 1.058 137 S HN 0.144 nan 8.310 nan 0.000 0.488 138 G N 1.212 110.037 108.800 0.043 0.000 3.383 138 G HA2 0.144 4.034 3.960 -0.118 0.000 0.251 138 G HA3 0.144 4.034 3.960 -0.118 0.000 0.251 138 G C -0.159 174.796 174.900 0.090 0.000 1.203 138 G CA -0.574 44.562 45.100 0.059 0.000 0.852 138 G HN 0.657 nan 8.290 nan 0.000 0.531 139 N N 0.931 119.695 118.700 0.108 0.000 2.411 139 N HA 0.176 4.845 4.740 -0.118 0.000 0.259 139 N C 1.137 176.781 175.510 0.222 0.000 1.103 139 N CA -0.259 52.893 53.050 0.169 0.000 0.954 139 N CB 2.019 40.647 38.487 0.236 0.000 1.085 139 N HN 0.025 nan 8.380 nan 0.000 0.485 140 L N 1.688 123.032 121.223 0.201 0.000 2.551 140 L HA -0.112 4.157 4.340 -0.118 0.000 0.228 140 L C 1.879 178.886 176.870 0.229 0.000 1.153 140 L CA 0.707 55.658 54.840 0.185 0.000 0.851 140 L CB -0.455 41.701 42.059 0.162 0.000 0.959 140 L HN 0.697 nan 8.230 nan 0.000 0.451 141 H N -2.630 116.491 119.070 0.085 0.000 2.546 141 H HA 0.027 4.529 4.556 -0.090 0.000 0.277 141 H C 1.802 177.198 175.328 0.115 0.000 1.004 141 H CA 0.638 56.749 56.048 0.107 0.000 1.231 141 H CB -0.053 29.756 29.762 0.078 0.000 1.382 141 H HN 0.162 nan 8.280 nan 0.000 0.580 142 G N -0.029 108.680 108.800 -0.152 0.000 3.337 142 G HA2 0.051 3.940 3.960 -0.118 0.000 0.246 142 G HA3 0.051 3.940 3.960 -0.118 0.000 0.246 142 G C 0.746 175.620 174.900 -0.044 0.000 1.131 142 G CA -0.258 44.724 45.100 -0.197 0.000 0.773 142 G HN 0.503 nan 8.290 nan 0.000 0.544 143 Q N -0.209 119.617 119.800 0.042 0.000 2.140 143 Q HA 0.084 4.353 4.340 -0.118 0.000 0.227 143 Q C -1.101 174.989 176.000 0.149 0.000 0.798 143 Q CA -0.672 55.162 55.803 0.052 0.000 0.987 143 Q CB 0.869 29.664 28.738 0.095 0.000 1.161 143 Q HN 0.257 nan 8.270 nan 0.000 0.480 144 P HA -0.183 nan 4.420 nan 0.000 0.217 144 P C 1.305 178.704 177.300 0.165 0.000 1.151 144 P CA 1.293 64.533 63.100 0.233 0.000 0.849 144 P CB 0.139 32.041 31.700 0.338 0.000 0.787 145 V N -0.013 119.905 119.914 0.006 0.000 2.970 145 V HA -0.089 3.961 4.120 -0.118 0.000 0.260 145 V C 2.737 178.792 176.094 -0.065 0.000 1.100 145 V CA 1.585 63.820 62.300 -0.108 0.000 1.122 145 V CB -1.501 30.117 31.823 -0.342 0.000 0.721 145 V HN 0.110 nan 8.190 nan 0.000 0.483 146 A N -0.580 122.184 122.820 -0.094 0.000 2.014 146 A HA -0.053 4.196 4.320 -0.118 0.000 0.218 146 A C 1.837 179.283 177.584 -0.231 0.000 1.163 146 A CA 1.229 53.119 52.037 -0.246 0.000 0.652 146 A CB -0.519 18.152 19.000 -0.548 0.000 0.808 146 A HN 0.498 nan 8.150 nan 0.000 0.449 147 F N -0.567 119.317 119.950 -0.111 0.000 2.789 147 F HA 0.203 4.635 4.527 -0.158 0.000 0.300 147 F C 1.547 177.346 175.800 -0.001 0.000 1.132 147 F CA 0.557 58.540 58.000 -0.028 0.000 1.404 147 F CB 0.096 39.000 39.000 -0.160 0.000 1.114 147 F HN 0.090 nan 8.300 nan 0.000 0.584 148 L N -1.105 120.194 121.223 0.127 0.000 2.575 148 L HA 0.185 4.454 4.340 -0.118 0.000 0.228 148 L C 0.506 177.397 176.870 0.035 0.000 1.075 148 L CA 0.045 54.932 54.840 0.078 0.000 0.867 148 L CB 0.088 42.190 42.059 0.073 0.000 1.097 148 L HN -0.102 nan 8.230 nan 0.000 0.485 149 L N 1.121 122.355 121.223 0.018 0.000 2.367 149 L HA 0.090 4.359 4.340 -0.118 0.000 0.275 149 L C 1.162 178.033 176.870 0.002 0.000 1.129 149 L CA 0.106 54.946 54.840 0.000 0.000 0.839 149 L CB 1.272 43.323 42.059 -0.014 0.000 1.133 149 L HN 0.124 nan 8.230 nan 0.000 0.453 150 K N 1.701 122.096 120.400 -0.008 0.000 2.288 150 K HA -0.126 4.124 4.320 -0.118 0.000 0.201 150 K C 1.051 177.636 176.600 -0.025 0.000 1.048 150 K CA 1.068 57.345 56.287 -0.017 0.000 0.956 150 K CB 0.216 32.707 32.500 -0.015 0.000 0.746 150 K HN 0.526 nan 8.250 nan 0.000 0.461 151 E N 0.018 120.205 120.200 -0.022 0.000 2.478 151 E HA -0.028 4.252 4.350 -0.118 0.000 0.194 151 E C 0.715 177.302 176.600 -0.022 0.000 1.045 151 E CA 0.322 56.706 56.400 -0.026 0.000 0.868 151 E CB 0.306 29.989 29.700 -0.028 0.000 0.885 151 E HN 0.006 nan 8.360 nan 0.000 0.505 152 L N 0.118 121.336 121.223 -0.008 0.000 2.664 152 L HA 0.191 4.460 4.340 -0.118 0.000 0.233 152 L C 0.216 177.057 176.870 -0.047 0.000 1.113 152 L CA 0.046 54.901 54.840 0.026 0.000 0.896 152 L CB 0.181 42.300 42.059 0.100 0.000 1.163 152 L HN -0.187 nan 8.230 nan 0.000 0.497 153 K N 0.855 121.196 120.400 -0.098 0.000 2.430 153 K HA 0.344 4.593 4.320 -0.118 0.000 0.280 153 K C 1.174 177.624 176.600 -0.251 0.000 1.063 153 K CA 1.012 57.177 56.287 -0.204 0.000 1.071 153 K CB -0.463 31.963 32.500 -0.123 0.000 0.899 153 K HN 0.281 nan 8.250 nan 0.000 0.473 154 G N 4.128 112.673 108.800 -0.425 0.000 2.143 154 G HA2 -0.234 3.655 3.960 -0.118 0.000 0.249 154 G HA3 -0.234 3.655 3.960 -0.118 0.000 0.249 154 G C 0.577 175.315 174.900 -0.270 0.000 0.981 154 G CA 0.309 45.211 45.100 -0.330 0.000 0.665 154 G HN 0.584 nan 8.290 nan 0.000 0.528 155 K N -0.676 119.542 120.400 -0.303 0.000 2.393 155 K HA 0.329 4.579 4.320 -0.118 0.000 0.193 155 K C 0.544 177.159 176.600 0.025 0.000 1.026 155 K CA 0.743 56.981 56.287 -0.081 0.000 1.064 155 K CB 0.122 32.645 32.500 0.038 0.000 0.833 155 K HN 0.819 nan 8.250 nan 0.000 0.521 156 F N -0.334 119.565 119.950 -0.085 0.000 2.619 156 F HA 0.527 5.044 4.527 -0.018 0.000 0.308 156 F C -2.638 173.137 175.800 -0.042 0.000 1.097 156 F CA -2.682 55.273 58.000 -0.076 0.000 0.953 156 F CB 0.250 39.166 39.000 -0.139 0.000 1.287 156 F HN -0.246 nan 8.300 nan 0.000 0.446 157 P HA 0.016 nan 4.420 nan 0.000 0.287 157 P C -0.983 176.371 177.300 0.091 0.000 1.282 157 P CA 0.023 63.187 63.100 0.106 0.000 0.804 157 P CB 0.503 32.366 31.700 0.272 0.000 1.323 158 D N -0.401 120.079 120.400 0.133 0.000 2.441 158 D HA 0.278 4.847 4.640 -0.118 0.000 0.231 158 D C -0.381 175.884 176.300 -0.058 0.000 1.073 158 D CA -0.359 53.675 54.000 0.056 0.000 0.850 158 D CB 1.272 42.073 40.800 0.001 0.000 1.062 158 D HN -0.069 nan 8.370 nan 0.000 0.524 159 V N 4.054 124.018 119.914 0.084 0.000 2.555 159 V HA 0.123 4.173 4.120 -0.118 0.000 0.286 159 V C -1.954 174.122 176.094 -0.030 0.000 1.044 159 V CA -1.332 60.900 62.300 -0.113 0.000 1.026 159 V CB 0.943 32.994 31.823 0.380 0.000 0.981 159 V HN 0.312 nan 8.190 nan 0.000 0.480 160 P HA 0.249 nan 4.420 nan 0.000 0.259 160 P C 0.794 178.092 177.300 -0.003 0.000 1.211 160 P CA 1.103 64.135 63.100 -0.114 0.000 0.810 160 P CB 0.224 31.836 31.700 -0.146 0.000 0.815 161 G N 1.865 110.661 108.800 -0.008 0.000 2.367 161 G HA2 -0.217 3.673 3.960 -0.118 0.000 0.181 161 G HA3 -0.217 3.673 3.960 -0.118 0.000 0.181 161 G C 0.296 175.040 174.900 -0.259 0.000 1.000 161 G CA -0.501 44.504 45.100 -0.158 0.000 0.693 161 G HN 0.393 nan 8.290 nan 0.000 0.480 162 F N 2.345 122.300 119.950 0.007 0.000 2.668 162 F HA 0.284 4.764 4.527 -0.079 0.000 0.301 162 F C 2.146 177.743 175.800 -0.340 0.000 1.106 162 F CA 0.575 58.412 58.000 -0.271 0.000 1.289 162 F CB 0.786 39.677 39.000 -0.181 0.000 1.006 162 F HN 0.182 nan 8.300 nan 0.000 0.535 163 S N 0.381 116.098 115.700 0.028 0.000 2.442 163 S HA -0.201 4.198 4.470 -0.118 0.000 0.236 163 S C 1.795 176.418 174.600 0.038 0.000 1.007 163 S CA 0.949 59.173 58.200 0.039 0.000 0.965 163 S CB -0.860 62.388 63.200 0.079 0.000 0.773 163 S HN 0.716 nan 8.310 nan 0.000 0.504 164 W N 2.158 123.502 121.300 0.074 0.000 2.584 164 W HA 0.289 4.884 4.660 -0.109 0.000 0.264 164 W C -0.260 176.314 176.519 0.092 0.000 1.264 164 W CA -0.334 57.046 57.345 0.058 0.000 1.306 164 W CB -1.019 28.454 29.460 0.022 0.000 1.110 164 W HN -0.022 nan 8.180 nan 0.000 0.606 165 V N 3.355 122.834 119.914 -0.726 0.000 2.585 165 V HA 0.140 4.190 4.120 -0.118 0.000 0.296 165 V C 0.259 176.256 176.094 -0.162 0.000 1.035 165 V CA 0.683 62.610 62.300 -0.621 0.000 1.084 165 V CB 0.711 32.163 31.823 -0.618 0.000 0.953 165 V HN -0.015 nan 8.190 nan 0.000 0.483 166 T N 6.559 121.082 114.554 -0.052 0.000 2.847 166 T HA 0.352 4.631 4.350 -0.118 0.000 0.291 166 T C -2.566 172.143 174.700 0.015 0.000 0.998 166 T CA -1.140 60.961 62.100 0.002 0.000 0.967 166 T CB 1.536 70.429 68.868 0.042 0.000 0.954 166 T HN 0.462 nan 8.240 nan 0.000 0.441 167 P HA -0.007 nan 4.420 nan 0.000 0.251 167 P C 0.808 178.121 177.300 0.021 0.000 1.154 167 P CA 0.023 63.133 63.100 0.016 0.000 0.805 167 P CB -0.306 31.392 31.700 -0.004 0.000 0.759 168 C N 3.356 122.677 119.300 0.034 0.000 2.696 168 C HA 0.405 4.794 4.460 -0.118 0.000 0.264 168 C C 0.971 175.974 174.990 0.022 0.000 1.288 168 C CA -0.605 58.433 59.018 0.035 0.000 1.717 168 C CB -1.621 26.152 27.740 0.055 0.000 1.893 168 C HN 0.516 nan 8.230 nan 0.000 0.577 169 I N -1.079 119.499 120.570 0.014 0.000 2.894 169 I HA 0.693 4.792 4.170 -0.118 0.000 0.302 169 I C -0.439 175.675 176.117 -0.005 0.000 1.188 169 I CA -0.500 60.802 61.300 0.004 0.000 1.014 169 I CB 2.076 40.078 38.000 0.003 0.000 1.242 169 I HN 0.035 nan 8.210 nan 0.000 0.430 170 S N 2.969 118.663 115.700 -0.009 0.000 2.608 170 S HA 0.694 5.093 4.470 -0.118 0.000 0.291 170 S C 1.116 175.708 174.600 -0.013 0.000 1.146 170 S CA -0.166 58.026 58.200 -0.013 0.000 1.043 170 S CB 1.808 64.999 63.200 -0.015 0.000 1.037 170 S HN 1.104 nan 8.310 nan 0.000 0.520 171 A N 1.344 124.155 122.820 -0.015 0.000 2.042 171 A HA -0.155 4.094 4.320 -0.118 0.000 0.222 171 A C 1.901 179.499 177.584 0.023 0.000 1.167 171 A CA 2.053 54.084 52.037 -0.011 0.000 0.649 171 A CB -0.876 18.114 19.000 -0.016 0.000 0.809 171 A HN 0.782 nan 8.150 nan 0.000 0.457 172 K N 0.032 120.447 120.400 0.024 0.000 2.555 172 K HA -0.024 4.225 4.320 -0.118 0.000 0.193 172 K C 0.151 176.769 176.600 0.029 0.000 1.032 172 K CA 0.975 57.290 56.287 0.047 0.000 1.004 172 K CB -0.067 32.428 32.500 -0.009 0.000 0.804 172 K HN 0.453 nan 8.250 nan 0.000 0.496 173 D N -0.568 119.851 120.400 0.032 0.000 2.469 173 D HA 0.114 4.684 4.640 -0.118 0.000 0.213 173 D C -0.276 176.064 176.300 0.065 0.000 1.135 173 D CA -0.023 53.995 54.000 0.030 0.000 0.834 173 D CB 0.731 41.534 40.800 0.005 0.000 1.009 173 D HN 0.208 nan 8.370 nan 0.000 0.507 174 I N 1.009 121.611 120.570 0.052 0.000 2.509 174 I HA 0.322 4.421 4.170 -0.118 0.000 0.293 174 I C -1.390 174.712 176.117 -0.025 0.000 1.020 174 I CA -0.712 60.569 61.300 -0.032 0.000 1.088 174 I CB 2.168 40.042 38.000 -0.209 0.000 1.267 174 I HN -0.416 nan 8.210 nan 0.000 0.430 175 V N 7.425 127.327 119.914 -0.020 0.000 2.588 175 V HA 0.421 4.471 4.120 -0.118 0.000 0.304 175 V C -1.175 174.946 176.094 0.044 0.000 1.042 175 V CA -0.461 61.853 62.300 0.023 0.000 0.877 175 V CB 1.850 33.759 31.823 0.144 0.000 0.996 175 V HN 0.526 nan 8.190 nan 0.000 0.425 176 Y N 4.726 125.115 120.300 0.148 0.000 2.361 176 Y HA 0.710 5.171 4.550 -0.149 0.000 0.332 176 Y C 0.175 176.227 175.900 0.254 0.000 1.101 176 Y CA -0.726 57.495 58.100 0.200 0.000 1.137 176 Y CB 1.665 40.202 38.460 0.129 0.000 1.207 176 Y HN 0.408 nan 8.280 nan 0.000 0.463 177 I N 1.577 122.390 120.570 0.404 0.000 2.512 177 I HA 0.495 4.594 4.170 -0.118 0.000 0.287 177 I C 0.373 176.583 176.117 0.156 0.000 1.069 177 I CA -0.554 60.904 61.300 0.262 0.000 1.056 177 I CB 2.035 40.111 38.000 0.128 0.000 1.229 177 I HN 0.804 nan 8.210 nan 0.000 0.429 178 G N 5.067 113.946 108.800 0.131 0.000 2.148 178 G HA2 -0.171 3.718 3.960 -0.118 0.000 0.203 178 G HA3 -0.171 3.718 3.960 -0.118 0.000 0.203 178 G C -0.024 174.888 174.900 0.020 0.000 0.993 178 G CA -0.734 44.401 45.100 0.060 0.000 0.661 178 G HN 0.465 nan 8.290 nan 0.000 0.518 179 L N 0.648 121.880 121.223 0.014 0.000 2.513 179 L HA 0.414 4.683 4.340 -0.118 0.000 0.272 179 L C 1.682 178.498 176.870 -0.089 0.000 1.187 179 L CA 0.924 55.712 54.840 -0.086 0.000 0.895 179 L CB 0.504 42.457 42.059 -0.177 0.000 1.147 179 L HN 0.520 nan 8.230 nan 0.000 0.483 180 R N 0.597 121.020 120.500 -0.128 0.000 2.471 180 R HA 0.157 4.426 4.340 -0.118 0.000 0.326 180 R C -0.593 175.642 176.300 -0.107 0.000 0.875 180 R CA -0.312 55.728 56.100 -0.101 0.000 1.102 180 R CB 0.382 30.640 30.300 -0.071 0.000 1.749 180 R HN 0.498 nan 8.270 nan 0.000 0.487 181 D N 1.327 121.650 120.400 -0.128 0.000 2.968 181 D HA 0.198 4.767 4.640 -0.118 0.000 0.301 181 D C -1.240 175.083 176.300 0.039 0.000 1.226 181 D CA -0.201 53.782 54.000 -0.029 0.000 0.746 181 D CB 1.406 42.214 40.800 0.014 0.000 1.278 181 D HN 0.040 nan 8.370 nan 0.000 0.544 182 V N 1.458 121.346 119.914 -0.044 0.000 2.439 182 V HA 0.377 4.426 4.120 -0.118 0.000 0.282 182 V C 0.564 176.637 176.094 -0.036 0.000 1.039 182 V CA -0.793 61.475 62.300 -0.053 0.000 0.913 182 V CB 1.614 33.370 31.823 -0.111 0.000 0.983 182 V HN 0.234 nan 8.190 nan 0.000 0.460 183 D N 5.361 125.749 120.400 -0.019 0.000 2.344 183 D HA 0.237 4.807 4.640 -0.118 0.000 0.244 183 D C -1.458 174.845 176.300 0.006 0.000 1.134 183 D CA -1.691 52.301 54.000 -0.014 0.000 0.930 183 D CB 1.286 42.073 40.800 -0.020 0.000 1.175 183 D HN 0.236 nan 8.370 nan 0.000 0.437 184 P HA -0.093 nan 4.420 nan 0.000 0.215 184 P C 1.321 178.667 177.300 0.078 0.000 1.157 184 P CA 1.490 64.612 63.100 0.036 0.000 0.868 184 P CB 0.200 31.900 31.700 -0.001 0.000 0.788 185 G N -0.070 108.752 108.800 0.038 0.000 2.418 185 G HA2 -0.243 3.646 3.960 -0.118 0.000 0.217 185 G HA3 -0.243 3.646 3.960 -0.118 0.000 0.217 185 G C 1.408 176.352 174.900 0.074 0.000 1.158 185 G CA 0.684 45.817 45.100 0.055 0.000 0.771 185 G HN 0.293 nan 8.290 nan 0.000 0.545 186 E N -0.482 119.730 120.200 0.020 0.000 2.051 186 E HA -0.148 4.131 4.350 -0.118 0.000 0.192 186 E C 2.185 178.767 176.600 -0.030 0.000 0.991 186 E CA 0.761 57.145 56.400 -0.027 0.000 0.799 186 E CB -0.375 29.283 29.700 -0.070 0.000 0.748 186 E HN 0.543 nan 8.360 nan 0.000 0.449 187 H N -0.143 118.880 119.070 -0.078 0.000 2.387 187 H HA -0.188 4.294 4.556 -0.123 0.000 0.299 187 H C 2.030 177.343 175.328 -0.025 0.000 1.090 187 H CA 1.560 57.549 56.048 -0.099 0.000 1.332 187 H CB -0.009 29.699 29.762 -0.089 0.000 1.386 187 H HN 0.217 nan 8.280 nan 0.000 0.516 188 Y N 1.306 121.556 120.300 -0.084 0.000 2.145 188 Y HA -0.186 4.286 4.550 -0.131 0.000 0.286 188 Y C 2.562 178.388 175.900 -0.124 0.000 1.145 188 Y CA 1.677 59.718 58.100 -0.098 0.000 1.148 188 Y CB -0.626 37.812 38.460 -0.035 0.000 0.981 188 Y HN 0.119 nan 8.280 nan 0.000 0.507 189 I N 0.583 121.062 120.570 -0.152 0.000 2.208 189 I HA -0.312 3.787 4.170 -0.118 0.000 0.245 189 I C 2.412 178.394 176.117 -0.225 0.000 1.097 189 I CA 1.968 63.145 61.300 -0.205 0.000 1.363 189 I CB -0.547 37.408 38.000 -0.074 0.000 1.051 189 I HN 0.395 nan 8.210 nan 0.000 0.413 190 I N -2.016 118.427 120.570 -0.212 0.000 2.617 190 I HA -0.102 3.997 4.170 -0.118 0.000 0.256 190 I C 2.389 178.394 176.117 -0.186 0.000 1.167 190 I CA 1.124 62.332 61.300 -0.154 0.000 1.469 190 I CB -0.376 37.545 38.000 -0.132 0.000 1.098 190 I HN 0.001 nan 8.210 nan 0.000 0.436 191 K N 1.472 121.674 120.400 -0.331 0.000 2.031 191 K HA -0.024 4.225 4.320 -0.118 0.000 0.205 191 K C 2.188 178.634 176.600 -0.257 0.000 1.049 191 K CA 1.945 58.060 56.287 -0.288 0.000 0.939 191 K CB -0.598 31.691 32.500 -0.351 0.000 0.717 191 K HN 0.365 nan 8.250 nan 0.000 0.438 192 T N 1.948 116.262 114.554 -0.400 0.000 2.674 192 T HA -0.103 4.176 4.350 -0.118 0.000 0.265 192 T C 1.667 176.239 174.700 -0.213 0.000 1.039 192 T CA 0.978 62.858 62.100 -0.367 0.000 1.150 192 T CB -0.114 68.384 68.868 -0.617 0.000 0.864 192 T HN -0.026 nan 8.240 nan 0.000 0.427 193 L N 0.697 121.806 121.223 -0.190 0.000 2.552 193 L HA 0.297 4.566 4.340 -0.118 0.000 0.227 193 L C 1.843 178.670 176.870 -0.071 0.000 1.146 193 L CA 0.652 55.427 54.840 -0.109 0.000 0.858 193 L CB -1.244 40.761 42.059 -0.090 0.000 0.969 193 L HN 0.509 nan 8.230 nan 0.000 0.451 194 G N 0.270 109.022 108.800 -0.080 0.000 2.273 194 G HA2 -0.312 3.577 3.960 -0.118 0.000 0.280 194 G HA3 -0.312 3.577 3.960 -0.118 0.000 0.280 194 G C 0.397 175.281 174.900 -0.026 0.000 1.047 194 G CA 0.089 45.158 45.100 -0.052 0.000 0.869 194 G HN 0.323 nan 8.290 nan 0.000 0.502 195 I N -0.146 120.426 120.570 0.005 0.000 2.556 195 I HA 0.171 4.270 4.170 -0.118 0.000 0.284 195 I C 0.892 177.011 176.117 0.004 0.000 1.114 195 I CA -0.352 60.974 61.300 0.042 0.000 1.418 195 I CB 0.824 38.889 38.000 0.109 0.000 1.394 195 I HN 0.032 nan 8.210 nan 0.000 0.552 196 K N 7.568 127.882 120.400 -0.143 0.000 2.349 196 K HA 0.232 4.481 4.320 -0.118 0.000 0.288 196 K C -1.102 175.321 176.600 -0.295 0.000 1.058 196 K CA 0.151 56.159 56.287 -0.465 0.000 0.953 196 K CB 0.235 32.195 32.500 -0.900 0.000 0.997 196 K HN 0.393 nan 8.250 nan 0.000 0.477 197 Y N 1.319 121.365 120.300 -0.424 0.000 2.669 197 Y HA 0.728 5.211 4.550 -0.112 0.000 0.335 197 Y C -1.227 174.293 175.900 -0.634 0.000 1.116 197 Y CA -1.770 56.171 58.100 -0.265 0.000 1.081 197 Y CB 1.114 39.542 38.460 -0.054 0.000 1.297 197 Y HN 0.262 nan 8.280 nan 0.000 0.484 198 F N 1.419 121.541 119.950 0.288 0.000 3.094 198 F HA 0.450 4.907 4.527 -0.117 0.000 0.385 198 F C 0.109 176.014 175.800 0.175 0.000 1.231 198 F CA -0.797 57.299 58.000 0.161 0.000 1.207 198 F CB 1.327 40.353 39.000 0.043 0.000 1.703 198 F HN 0.755 nan 8.300 nan 0.000 0.610 199 S N 1.894 117.796 115.700 0.338 0.000 2.633 199 S HA 0.225 4.624 4.470 -0.118 0.000 0.257 199 S C 1.496 176.178 174.600 0.137 0.000 1.265 199 S CA -0.683 57.610 58.200 0.155 0.000 0.980 199 S CB 0.706 63.947 63.200 0.068 0.000 1.017 199 S HN 0.441 nan 8.310 nan 0.000 0.577 200 M N 1.155 120.797 119.600 0.069 0.000 2.202 200 M HA -0.068 4.341 4.480 -0.118 0.000 0.262 200 M C 2.538 178.874 176.300 0.060 0.000 1.063 200 M CA 2.089 57.422 55.300 0.055 0.000 1.097 200 M CB -2.416 30.201 32.600 0.028 0.000 1.382 200 M HN 1.035 nan 8.290 nan 0.000 0.413 201 T N -1.001 113.592 114.554 0.064 0.000 2.788 201 T HA -0.153 4.127 4.350 -0.118 0.000 0.268 201 T C 1.618 176.366 174.700 0.079 0.000 1.044 201 T CA 1.717 63.853 62.100 0.060 0.000 1.139 201 T CB 0.024 68.921 68.868 0.049 0.000 0.867 201 T HN 0.280 nan 8.240 nan 0.000 0.454 202 E N 0.621 120.898 120.200 0.129 0.000 2.106 202 E HA 0.024 4.303 4.350 -0.118 0.000 0.192 202 E C 2.367 179.036 176.600 0.115 0.000 0.984 202 E CA 0.901 57.399 56.400 0.164 0.000 0.806 202 E CB -0.464 29.423 29.700 0.312 0.000 0.750 202 E HN 0.442 nan 8.360 nan 0.000 0.458 203 V N 1.561 121.528 119.914 0.088 0.000 2.358 203 V HA -0.239 3.810 4.120 -0.118 0.000 0.246 203 V C 1.491 177.584 176.094 -0.003 0.000 1.047 203 V CA 1.910 64.217 62.300 0.011 0.000 1.035 203 V CB -0.464 31.365 31.823 0.010 0.000 0.658 203 V HN 0.226 nan 8.190 nan 0.000 0.452 204 D N 0.046 120.456 120.400 0.017 0.000 2.117 204 D HA -0.178 4.391 4.640 -0.118 0.000 0.197 204 D C 2.147 178.450 176.300 0.004 0.000 0.987 204 D CA 1.389 55.393 54.000 0.008 0.000 0.829 204 D CB -0.176 40.634 40.800 0.016 0.000 0.961 204 D HN 0.415 nan 8.370 nan 0.000 0.460 205 K N 0.323 120.734 120.400 0.017 0.000 2.057 205 K HA -0.048 4.201 4.320 -0.118 0.000 0.206 205 K C 1.952 178.554 176.600 0.002 0.000 1.050 205 K CA 0.825 57.122 56.287 0.016 0.000 0.935 205 K CB 0.100 32.620 32.500 0.033 0.000 0.715 205 K HN 0.128 nan 8.250 nan 0.000 0.439 206 L N -0.745 120.475 121.223 -0.006 0.000 2.575 206 L HA 0.268 4.538 4.340 -0.118 0.000 0.228 206 L C 0.698 177.526 176.870 -0.069 0.000 1.075 206 L CA 0.123 54.944 54.840 -0.032 0.000 0.867 206 L CB 0.424 42.462 42.059 -0.034 0.000 1.097 206 L HN 0.414 nan 8.230 nan 0.000 0.485 207 G N 0.720 109.472 108.800 -0.080 0.000 2.712 207 G HA2 -0.238 3.651 3.960 -0.118 0.000 0.686 207 G HA3 -0.238 3.651 3.960 -0.118 0.000 0.686 207 G C 0.068 174.867 174.900 -0.168 0.000 1.321 207 G CA -0.211 44.819 45.100 -0.117 0.000 0.813 207 G HN -0.030 nan 8.290 nan 0.000 0.599 208 I N 2.110 122.554 120.570 -0.211 0.000 2.226 208 I HA 0.075 4.174 4.170 -0.118 0.000 0.245 208 I C 2.750 178.733 176.117 -0.224 0.000 1.100 208 I CA 3.051 64.214 61.300 -0.229 0.000 1.374 208 I CB -0.767 37.090 38.000 -0.238 0.000 1.057 208 I HN 0.995 nan 8.210 nan 0.000 0.413 209 G N -0.158 108.456 108.800 -0.309 0.000 2.476 209 G HA2 -0.370 3.520 3.960 -0.118 0.000 0.218 209 G HA3 -0.370 3.520 3.960 -0.118 0.000 0.218 209 G C 1.782 176.636 174.900 -0.078 0.000 1.164 209 G CA 1.155 46.179 45.100 -0.127 0.000 0.768 209 G HN 0.294 nan 8.290 nan 0.000 0.560 210 K N 0.056 120.382 120.400 -0.124 0.000 2.148 210 K HA 0.057 4.307 4.320 -0.118 0.000 0.204 210 K C 2.531 178.992 176.600 -0.232 0.000 1.050 210 K CA 0.751 56.964 56.287 -0.123 0.000 0.942 210 K CB -0.399 32.043 32.500 -0.095 0.000 0.724 210 K HN 0.210 nan 8.250 nan 0.000 0.446 211 V N 0.579 120.284 119.914 -0.347 0.000 2.307 211 V HA -0.251 3.798 4.120 -0.118 0.000 0.245 211 V C 2.235 177.976 176.094 -0.588 0.000 1.045 211 V CA 1.609 63.495 62.300 -0.690 0.000 1.024 211 V CB -0.427 31.004 31.823 -0.654 0.000 0.651 211 V HN 0.307 nan 8.190 nan 0.000 0.449 212 M N -0.330 119.033 119.600 -0.395 0.000 2.175 212 M HA -0.135 4.274 4.480 -0.118 0.000 0.264 212 M C 2.156 178.158 176.300 -0.497 0.000 1.063 212 M CA 1.545 56.514 55.300 -0.552 0.000 1.119 212 M CB -1.321 31.053 32.600 -0.377 0.000 1.377 212 M HN 0.482 nan 8.290 nan 0.000 0.415 213 E N 0.518 120.605 120.200 -0.189 0.000 2.118 213 E HA -0.218 4.062 4.350 -0.118 0.000 0.195 213 E C 1.823 178.421 176.600 -0.003 0.000 0.992 213 E CA 1.486 57.871 56.400 -0.025 0.000 0.804 213 E CB 0.155 29.857 29.700 0.003 0.000 0.741 213 E HN 0.569 nan 8.360 nan 0.000 0.458 214 E N -1.122 119.033 120.200 -0.074 0.000 2.190 214 E HA -0.082 4.197 4.350 -0.118 0.000 0.191 214 E C 2.034 178.709 176.600 0.124 0.000 0.978 214 E CA 1.171 57.597 56.400 0.045 0.000 0.839 214 E CB 0.186 29.935 29.700 0.082 0.000 0.787 214 E HN 0.364 nan 8.360 nan 0.000 0.473 215 T N -0.992 113.554 114.554 -0.013 0.000 2.867 215 T HA -0.105 4.174 4.350 -0.118 0.000 0.268 215 T C 1.576 176.429 174.700 0.256 0.000 1.057 215 T CA 0.650 62.832 62.100 0.136 0.000 1.136 215 T CB -0.272 68.602 68.868 0.009 0.000 0.874 215 T HN -0.046 nan 8.240 nan 0.000 0.466 216 F N 3.109 123.133 119.950 0.122 0.000 2.039 216 F HA 0.019 4.475 4.527 -0.119 0.000 0.294 216 F C 3.210 179.068 175.800 0.096 0.000 1.130 216 F CA 0.914 58.968 58.000 0.089 0.000 1.189 216 F CB -1.431 37.597 39.000 0.046 0.000 0.983 216 F HN 0.387 nan 8.300 nan 0.000 0.471 217 S N -0.468 115.417 115.700 0.309 0.000 2.383 217 S HA -0.331 4.069 4.470 -0.118 0.000 0.229 217 S C 1.975 176.690 174.600 0.192 0.000 1.030 217 S CA 1.349 59.666 58.200 0.196 0.000 1.002 217 S CB -1.788 61.506 63.200 0.156 0.000 0.829 217 S HN 0.485 nan 8.310 nan 0.000 0.467 218 Y N 1.886 122.253 120.300 0.112 0.000 2.403 218 Y HA 0.083 4.560 4.550 -0.120 0.000 0.291 218 Y C 1.642 177.586 175.900 0.074 0.000 1.143 218 Y CA 1.163 59.312 58.100 0.081 0.000 1.257 218 Y CB -0.116 38.395 38.460 0.084 0.000 0.984 218 Y HN 0.253 nan 8.280 nan 0.000 0.550 219 L N -1.516 119.760 121.223 0.088 0.000 2.526 219 L HA 0.117 4.386 4.340 -0.118 0.000 0.210 219 L C 1.030 177.897 176.870 -0.005 0.000 1.048 219 L CA 0.152 54.987 54.840 -0.008 0.000 0.852 219 L CB 0.141 42.289 42.059 0.149 0.000 1.128 219 L HN -0.027 nan 8.230 nan 0.000 0.482 220 L N -0.271 120.980 121.223 0.048 0.000 2.928 220 L HA 0.332 4.602 4.340 -0.118 0.000 0.246 220 L C 1.937 178.809 176.870 0.003 0.000 1.239 220 L CA -0.094 54.748 54.840 0.004 0.000 1.035 220 L CB -0.229 41.816 42.059 -0.024 0.000 1.360 220 L HN 0.122 nan 8.230 nan 0.000 0.529 221 G N 1.936 110.740 108.800 0.005 0.000 2.480 221 G HA2 -0.243 3.646 3.960 -0.118 0.000 0.216 221 G HA3 -0.243 3.646 3.960 -0.118 0.000 0.216 221 G C 1.756 176.652 174.900 -0.006 0.000 1.200 221 G CA 1.107 46.212 45.100 0.009 0.000 0.782 221 G HN 0.556 nan 8.290 nan 0.000 0.554 222 R N -0.930 119.557 120.500 -0.022 0.000 2.257 222 R HA 0.334 4.603 4.340 -0.118 0.000 0.195 222 R C 0.879 177.164 176.300 -0.025 0.000 0.921 222 R CA -0.001 56.086 56.100 -0.021 0.000 1.069 222 R CB 0.190 30.476 30.300 -0.023 0.000 1.115 222 R HN 0.170 nan 8.270 nan 0.000 0.571 223 K N 2.284 122.665 120.400 -0.032 0.000 2.425 223 K HA 0.275 4.524 4.320 -0.118 0.000 0.259 223 K C -1.064 175.516 176.600 -0.034 0.000 0.978 223 K CA -0.477 55.791 56.287 -0.031 0.000 0.883 223 K CB 1.521 34.001 32.500 -0.034 0.000 1.110 223 K HN -0.037 nan 8.250 nan 0.000 0.436 224 K N 4.025 124.404 120.400 -0.035 0.000 2.185 224 K HA 0.257 4.506 4.320 -0.118 0.000 0.271 224 K C 0.121 176.698 176.600 -0.039 0.000 1.013 224 K CA -0.354 55.906 56.287 -0.044 0.000 0.943 224 K CB 0.959 33.427 32.500 -0.053 0.000 0.998 224 K HN 0.681 nan 8.250 nan 0.000 0.468 225 R N 0.972 121.446 120.500 -0.043 0.000 2.766 225 R HA 0.483 4.752 4.340 -0.118 0.000 0.270 225 R C -3.238 173.027 176.300 -0.059 0.000 1.035 225 R CA -2.099 53.976 56.100 -0.042 0.000 0.911 225 R CB 0.403 30.686 30.300 -0.028 0.000 1.243 225 R HN 0.255 nan 8.270 nan 0.000 0.460 226 P HA 0.322 nan 4.420 nan 0.000 0.274 226 P C -0.628 176.663 177.300 -0.014 0.000 1.237 226 P CA -0.370 62.662 63.100 -0.113 0.000 0.793 226 P CB 0.577 32.094 31.700 -0.305 0.000 0.977 227 I N 1.241 121.840 120.570 0.049 0.000 2.474 227 I HA 0.298 4.397 4.170 -0.118 0.000 0.294 227 I C -0.093 176.167 176.117 0.239 0.000 1.005 227 I CA -0.604 60.773 61.300 0.128 0.000 1.113 227 I CB 1.444 39.505 38.000 0.101 0.000 1.289 227 I HN 0.430 nan 8.210 nan 0.000 0.436 228 H N 6.586 125.773 119.070 0.196 0.000 2.638 228 H HA 0.455 4.942 4.556 -0.116 0.000 0.317 228 H C -1.381 174.044 175.328 0.161 0.000 1.006 228 H CA -0.561 55.632 56.048 0.241 0.000 1.222 228 H CB 1.327 31.308 29.762 0.364 0.000 1.419 228 H HN 0.489 nan 8.280 nan 0.000 0.489 229 L N 4.942 126.158 121.223 -0.012 0.000 2.261 229 L HA 0.312 4.581 4.340 -0.118 0.000 0.289 229 L C -0.383 176.489 176.870 0.003 0.000 1.059 229 L CA -0.296 54.569 54.840 0.042 0.000 0.816 229 L CB 0.729 42.798 42.059 0.017 0.000 1.191 229 L HN 0.542 nan 8.230 nan 0.000 0.431 230 S N 5.078 120.836 115.700 0.096 0.000 2.423 230 S HA 0.387 4.786 4.470 -0.118 0.000 0.317 230 S C -0.781 173.693 174.600 -0.209 0.000 1.065 230 S CA -0.476 57.703 58.200 -0.035 0.000 1.111 230 S CB 0.179 63.311 63.200 -0.114 0.000 0.968 230 S HN 0.439 nan 8.310 nan 0.000 0.474 231 F N 4.787 124.612 119.950 -0.209 0.000 2.361 231 F HA 0.389 4.847 4.527 -0.115 0.000 0.364 231 F C 0.018 175.711 175.800 -0.179 0.000 1.117 231 F CA -1.461 56.429 58.000 -0.183 0.000 1.071 231 F CB 0.964 39.898 39.000 -0.109 0.000 1.188 231 F HN 0.475 nan 8.300 nan 0.000 0.464 232 D N 4.671 125.105 120.400 0.057 0.000 2.280 232 D HA 0.102 4.671 4.640 -0.118 0.000 0.243 232 D C 1.065 177.586 176.300 0.369 0.000 1.129 232 D CA 0.052 54.130 54.000 0.130 0.000 0.848 232 D CB 1.909 42.714 40.800 0.009 0.000 1.107 232 D HN 0.422 nan 8.370 nan 0.000 0.471 233 V N 3.633 123.722 119.914 0.292 0.000 2.469 233 V HA -0.284 3.766 4.120 -0.118 0.000 0.251 233 V C 1.546 177.784 176.094 0.240 0.000 1.064 233 V CA 2.392 64.835 62.300 0.238 0.000 1.066 233 V CB -0.472 31.417 31.823 0.110 0.000 0.667 233 V HN 0.695 nan 8.190 nan 0.000 0.461 234 D N -0.519 120.006 120.400 0.208 0.000 2.371 234 D HA 0.023 4.592 4.640 -0.118 0.000 0.234 234 D C 1.826 178.214 176.300 0.147 0.000 1.049 234 D CA 0.924 55.032 54.000 0.181 0.000 0.907 234 D CB -0.369 40.550 40.800 0.199 0.000 0.891 234 D HN 0.345 nan 8.370 nan 0.000 0.531 235 G N 0.070 108.971 108.800 0.168 0.000 2.421 235 G HA2 0.015 3.904 3.960 -0.118 0.000 0.217 235 G HA3 0.015 3.904 3.960 -0.118 0.000 0.217 235 G C 0.807 175.784 174.900 0.128 0.000 1.143 235 G CA -0.027 45.127 45.100 0.091 0.000 0.784 235 G HN 0.272 nan 8.290 nan 0.000 0.541 236 L N 0.189 121.541 121.223 0.215 0.000 2.475 236 L HA 0.245 4.514 4.340 -0.118 0.000 0.253 236 L C 0.110 177.132 176.870 0.253 0.000 1.198 236 L CA -0.689 54.282 54.840 0.218 0.000 0.814 236 L CB 0.676 42.873 42.059 0.231 0.000 1.134 236 L HN 0.086 nan 8.230 nan 0.000 0.478 237 D N 0.344 120.975 120.400 0.384 0.000 2.389 237 D HA 0.086 4.656 4.640 -0.118 0.000 0.247 237 D C -1.700 174.752 176.300 0.254 0.000 1.128 237 D CA -1.160 53.040 54.000 0.333 0.000 0.884 237 D CB 1.329 42.356 40.800 0.377 0.000 1.194 237 D HN 0.168 nan 8.370 nan 0.000 0.441 238 P HA -0.191 nan 4.420 nan 0.000 0.219 238 P C 1.091 178.377 177.300 -0.023 0.000 1.144 238 P CA 0.510 63.646 63.100 0.059 0.000 0.806 238 P CB 0.192 31.913 31.700 0.035 0.000 0.771 239 V N -2.599 117.217 119.914 -0.163 0.000 3.510 239 V HA -0.064 3.986 4.120 -0.118 0.000 0.270 239 V C 1.095 176.886 176.094 -0.505 0.000 1.201 239 V CA 1.329 63.414 62.300 -0.358 0.000 1.166 239 V CB -0.994 30.541 31.823 -0.480 0.000 0.825 239 V HN -0.043 nan 8.190 nan 0.000 0.484 240 F N -0.000 119.980 119.950 0.050 0.000 2.537 240 F HA 0.220 4.675 4.527 -0.120 0.000 0.277 240 F C 1.457 177.298 175.800 0.069 0.000 1.013 240 F CA 0.798 58.839 58.000 0.068 0.000 1.332 240 F CB -0.024 39.060 39.000 0.140 0.000 1.108 240 F HN 0.157 nan 8.300 nan 0.000 0.679 241 T N -0.946 113.765 114.554 0.262 0.000 3.401 241 T HA 0.283 4.563 4.350 -0.118 0.000 0.341 241 T C -2.126 172.643 174.700 0.115 0.000 1.674 241 T CA -1.633 60.569 62.100 0.170 0.000 1.600 241 T CB 0.834 69.808 68.868 0.176 0.000 0.974 241 T HN -0.087 nan 8.240 nan 0.000 0.672 242 P HA 0.108 nan 4.420 nan 0.000 0.222 242 P C 0.730 178.061 177.300 0.052 0.000 1.153 242 P CA 0.269 63.400 63.100 0.051 0.000 0.798 242 P CB -0.013 31.699 31.700 0.019 0.000 0.796 243 A N 0.676 123.527 122.820 0.052 0.000 2.981 243 A HA 0.421 4.670 4.320 -0.118 0.000 0.280 243 A C -0.023 177.595 177.584 0.057 0.000 1.743 243 A CA 0.356 52.420 52.037 0.046 0.000 1.430 243 A CB -1.125 17.898 19.000 0.037 0.000 1.085 243 A HN 0.155 nan 8.150 nan 0.000 0.597 244 T N -0.900 113.694 114.554 0.066 0.000 2.843 244 T HA 0.495 4.774 4.350 -0.118 0.000 0.302 244 T C 1.310 176.057 174.700 0.079 0.000 1.232 244 T CA -0.084 62.064 62.100 0.081 0.000 1.009 244 T CB 1.557 70.491 68.868 0.110 0.000 1.254 244 T HN 0.389 nan 8.240 nan 0.000 0.504 245 G N 0.660 109.512 108.800 0.085 0.000 2.421 245 G HA2 0.113 4.002 3.960 -0.118 0.000 0.217 245 G HA3 0.113 4.002 3.960 -0.118 0.000 0.217 245 G C 0.378 175.336 174.900 0.098 0.000 1.143 245 G CA 0.521 45.666 45.100 0.075 0.000 0.784 245 G HN 0.724 nan 8.290 nan 0.000 0.541 246 T N 1.809 116.448 114.554 0.142 0.000 3.317 246 T HA 0.452 4.731 4.350 -0.118 0.000 0.361 246 T C -3.001 171.821 174.700 0.204 0.000 1.499 246 T CA -1.140 61.059 62.100 0.165 0.000 1.529 246 T CB 2.216 71.179 68.868 0.157 0.000 0.997 246 T HN -0.060 nan 8.240 nan 0.000 0.624 247 P HA 0.415 nan 4.420 nan 0.000 0.276 247 P C -0.775 176.585 177.300 0.101 0.000 1.230 247 P CA -0.458 62.710 63.100 0.114 0.000 0.776 247 P CB 0.885 32.633 31.700 0.080 0.000 0.888 248 V N 4.247 124.207 119.914 0.077 0.000 2.483 248 V HA 0.198 4.247 4.120 -0.118 0.000 0.297 248 V C 0.312 176.424 176.094 0.031 0.000 1.027 248 V CA -0.964 61.362 62.300 0.044 0.000 0.855 248 V CB 1.885 33.701 31.823 -0.012 0.000 0.995 248 V HN 0.433 nan 8.190 nan 0.000 0.424 249 V N 1.933 121.863 119.914 0.027 0.000 2.763 249 V HA 0.699 4.749 4.120 -0.118 0.000 0.306 249 V C 1.092 177.200 176.094 0.024 0.000 1.059 249 V CA 0.695 63.010 62.300 0.025 0.000 1.138 249 V CB 0.347 32.180 31.823 0.016 0.000 0.940 249 V HN 1.822 nan 8.190 nan 0.000 0.489 250 G N 2.057 110.881 108.800 0.039 0.000 2.270 250 G HA2 0.106 3.995 3.960 -0.118 0.000 0.224 250 G HA3 0.106 3.995 3.960 -0.118 0.000 0.224 250 G C 0.245 175.178 174.900 0.056 0.000 1.079 250 G CA -0.059 45.067 45.100 0.043 0.000 0.807 250 G HN 1.712 nan 8.290 nan 0.000 0.492 251 G N -1.167 107.687 108.800 0.090 0.000 2.642 251 G HA2 0.749 4.638 3.960 -0.118 0.000 0.291 251 G HA3 0.749 4.638 3.960 -0.118 0.000 0.291 251 G C 0.501 175.470 174.900 0.116 0.000 1.345 251 G CA -1.176 43.982 45.100 0.096 0.000 1.043 251 G HN 0.674 nan 8.290 nan 0.000 0.528 252 L N 0.687 121.966 121.223 0.092 0.000 2.461 252 L HA 0.257 4.526 4.340 -0.118 0.000 0.272 252 L C 1.240 178.138 176.870 0.046 0.000 1.197 252 L CA -0.370 54.504 54.840 0.056 0.000 0.836 252 L CB 0.888 42.969 42.059 0.037 0.000 1.105 252 L HN 0.630 nan 8.230 nan 0.000 0.477 253 S N 0.725 116.396 115.700 -0.048 0.000 2.707 253 S HA 0.137 4.537 4.470 -0.118 0.000 0.276 253 S C 0.774 175.041 174.600 -0.555 0.000 1.179 253 S CA -0.576 57.444 58.200 -0.300 0.000 0.992 253 S CB 0.659 63.808 63.200 -0.085 0.000 1.030 253 S HN 0.560 nan 8.310 nan 0.000 0.554 254 Y N 1.417 120.946 120.300 -1.285 0.000 2.151 254 Y HA -0.158 4.321 4.550 -0.118 0.000 0.284 254 Y C 2.586 178.294 175.900 -0.320 0.000 1.166 254 Y CA 1.961 59.599 58.100 -0.771 0.000 1.163 254 Y CB -0.262 37.767 38.460 -0.719 0.000 0.974 254 Y HN 0.678 nan 8.280 nan 0.000 0.511 255 R N -0.060 120.346 120.500 -0.156 0.000 2.081 255 R HA -0.157 4.112 4.340 -0.118 0.000 0.235 255 R C 2.225 178.479 176.300 -0.077 0.000 1.131 255 R CA 1.791 57.843 56.100 -0.079 0.000 0.960 255 R CB -0.281 30.017 30.300 -0.003 0.000 0.856 255 R HN 0.465 nan 8.270 nan 0.000 0.436 256 E N -0.545 119.603 120.200 -0.087 0.000 2.106 256 E HA -0.115 4.165 4.350 -0.118 0.000 0.192 256 E C 2.054 178.657 176.600 0.004 0.000 0.984 256 E CA 1.044 57.425 56.400 -0.031 0.000 0.806 256 E CB -0.123 29.551 29.700 -0.044 0.000 0.750 256 E HN 0.481 nan 8.360 nan 0.000 0.458 257 G N 1.030 109.795 108.800 -0.060 0.000 2.418 257 G HA2 -0.226 3.663 3.960 -0.118 0.000 0.217 257 G HA3 -0.226 3.663 3.960 -0.118 0.000 0.217 257 G C 1.530 176.401 174.900 -0.048 0.000 1.158 257 G CA 0.389 45.495 45.100 0.011 0.000 0.771 257 G HN 0.103 nan 8.290 nan 0.000 0.545 258 L N -1.197 119.917 121.223 -0.182 0.000 2.217 258 L HA 0.030 4.299 4.340 -0.118 0.000 0.211 258 L C 2.527 179.362 176.870 -0.059 0.000 1.107 258 L CA 0.705 55.437 54.840 -0.179 0.000 0.783 258 L CB -0.329 41.571 42.059 -0.265 0.000 0.919 258 L HN 0.284 nan 8.230 nan 0.000 0.442 259 Y N 0.713 120.955 120.300 -0.097 0.000 2.220 259 Y HA -0.182 4.296 4.550 -0.119 0.000 0.291 259 Y C 2.394 178.273 175.900 -0.035 0.000 1.129 259 Y CA 1.265 59.331 58.100 -0.057 0.000 1.161 259 Y CB 0.035 38.459 38.460 -0.061 0.000 0.997 259 Y HN -0.028 nan 8.280 nan 0.000 0.522 260 I N -0.203 120.402 120.570 0.058 0.000 2.069 260 I HA -0.411 3.689 4.170 -0.118 0.000 0.237 260 I C 2.519 178.619 176.117 -0.029 0.000 1.053 260 I CA 2.278 63.581 61.300 0.005 0.000 1.311 260 I CB -0.890 37.132 38.000 0.038 0.000 1.030 260 I HN 0.360 nan 8.210 nan 0.000 0.398 261 T N -1.744 112.808 114.554 -0.005 0.000 2.759 261 T HA -0.244 4.035 4.350 -0.118 0.000 0.269 261 T C 1.658 176.320 174.700 -0.064 0.000 1.042 261 T CA 1.596 63.677 62.100 -0.030 0.000 1.140 261 T CB -0.565 68.263 68.868 -0.067 0.000 0.864 261 T HN 0.394 nan 8.240 nan 0.000 0.455 262 E N 0.620 120.749 120.200 -0.119 0.000 2.077 262 E HA -0.135 4.144 4.350 -0.118 0.000 0.193 262 E C 2.570 179.123 176.600 -0.079 0.000 0.989 262 E CA 1.134 57.464 56.400 -0.117 0.000 0.800 262 E CB -0.006 29.576 29.700 -0.197 0.000 0.746 262 E HN 0.484 nan 8.360 nan 0.000 0.452 263 E N 0.401 120.498 120.200 -0.171 0.000 2.150 263 E HA -0.145 4.134 4.350 -0.118 0.000 0.193 263 E C 2.086 178.792 176.600 0.176 0.000 0.985 263 E CA 0.502 56.894 56.400 -0.012 0.000 0.814 263 E CB -0.047 29.637 29.700 -0.025 0.000 0.752 263 E HN 0.300 nan 8.360 nan 0.000 0.466 264 I N 0.575 121.254 120.570 0.182 0.000 2.208 264 I HA -0.285 3.814 4.170 -0.118 0.000 0.245 264 I C 2.364 178.513 176.117 0.053 0.000 1.097 264 I CA 1.123 62.525 61.300 0.169 0.000 1.363 264 I CB -1.212 36.851 38.000 0.105 0.000 1.051 264 I HN 0.114 nan 8.210 nan 0.000 0.413 265 Y N 2.384 122.639 120.300 -0.075 0.000 2.097 265 Y HA -0.267 4.212 4.550 -0.119 0.000 0.282 265 Y C 2.608 178.478 175.900 -0.051 0.000 1.152 265 Y CA 1.779 59.834 58.100 -0.075 0.000 1.136 265 Y CB -0.509 37.906 38.460 -0.075 0.000 0.975 265 Y HN 0.060 nan 8.280 nan 0.000 0.498 266 K N -0.756 119.562 120.400 -0.137 0.000 2.173 266 K HA -0.230 4.019 4.320 -0.118 0.000 0.207 266 K C 1.990 178.433 176.600 -0.262 0.000 1.046 266 K CA 2.208 58.364 56.287 -0.219 0.000 0.929 266 K CB -0.465 31.986 32.500 -0.081 0.000 0.720 266 K HN 0.626 nan 8.250 nan 0.000 0.453 267 T N -3.222 111.169 114.554 -0.271 0.000 2.904 267 T HA 0.022 4.302 4.350 -0.118 0.000 0.267 267 T C 1.552 176.107 174.700 -0.240 0.000 1.059 267 T CA 0.921 62.832 62.100 -0.315 0.000 1.137 267 T CB -0.165 68.422 68.868 -0.468 0.000 0.879 267 T HN 0.367 nan 8.240 nan 0.000 0.467 268 G N 0.851 109.515 108.800 -0.227 0.000 2.153 268 G HA2 -0.179 3.711 3.960 -0.118 0.000 0.252 268 G HA3 -0.179 3.711 3.960 -0.118 0.000 0.252 268 G C 0.377 175.230 174.900 -0.079 0.000 0.994 268 G CA 0.331 45.334 45.100 -0.162 0.000 0.698 268 G HN 0.523 nan 8.290 nan 0.000 0.521 269 L N -0.363 120.807 121.223 -0.088 0.000 2.728 269 L HA 0.489 4.758 4.340 -0.118 0.000 0.238 269 L C 1.189 178.056 176.870 -0.006 0.000 1.143 269 L CA -0.321 54.484 54.840 -0.058 0.000 0.937 269 L CB 0.328 42.329 42.059 -0.096 0.000 1.225 269 L HN 0.366 nan 8.230 nan 0.000 0.507 270 L N -0.702 120.533 121.223 0.020 0.000 2.500 270 L HA 0.066 4.335 4.340 -0.118 0.000 0.272 270 L C 1.298 178.229 176.870 0.103 0.000 1.149 270 L CA 0.746 55.613 54.840 0.045 0.000 0.897 270 L CB 0.715 42.765 42.059 -0.015 0.000 1.178 270 L HN 0.109 nan 8.230 nan 0.000 0.473 271 S N 2.496 118.275 115.700 0.133 0.000 2.524 271 S HA 0.485 4.884 4.470 -0.118 0.000 0.222 271 S C 0.421 175.087 174.600 0.110 0.000 1.040 271 S CA 0.280 58.605 58.200 0.208 0.000 0.915 271 S CB 0.119 63.467 63.200 0.247 0.000 0.831 271 S HN 0.856 nan 8.310 nan 0.000 0.492 272 G N 0.765 109.536 108.800 -0.048 0.000 2.690 272 G HA2 0.630 4.519 3.960 -0.118 0.000 0.291 272 G HA3 0.630 4.519 3.960 -0.118 0.000 0.291 272 G C -2.151 172.483 174.900 -0.444 0.000 1.403 272 G CA -0.390 44.463 45.100 -0.411 0.000 0.864 272 G HN 0.262 nan 8.290 nan 0.000 0.480 273 L N 1.212 122.188 121.223 -0.412 0.000 2.588 273 L HA 0.441 4.710 4.340 -0.118 0.000 0.263 273 L C -1.877 174.905 176.870 -0.146 0.000 0.935 273 L CA -0.627 54.050 54.840 -0.273 0.000 0.891 273 L CB 2.234 44.241 42.059 -0.087 0.000 1.318 273 L HN 0.507 nan 8.230 nan 0.000 0.409 274 D N 5.427 125.775 120.400 -0.086 0.000 2.256 274 D HA 0.506 5.075 4.640 -0.118 0.000 0.246 274 D C -0.181 176.140 176.300 0.035 0.000 1.042 274 D CA -0.207 53.803 54.000 0.016 0.000 0.841 274 D CB 2.829 43.672 40.800 0.071 0.000 1.223 274 D HN 0.269 nan 8.370 nan 0.000 0.470 275 I N 3.300 123.890 120.570 0.034 0.000 2.668 275 I HA 0.183 4.283 4.170 -0.118 0.000 0.276 275 I C -0.125 176.018 176.117 0.043 0.000 1.139 275 I CA -0.304 61.009 61.300 0.021 0.000 1.133 275 I CB 0.223 38.210 38.000 -0.021 0.000 1.327 275 I HN 0.171 nan 8.210 nan 0.000 0.520 276 M N 3.772 123.409 119.600 0.061 0.000 2.494 276 M HA 0.394 4.804 4.480 -0.118 0.000 0.300 276 M C 0.891 177.245 176.300 0.089 0.000 1.189 276 M CA -0.152 55.192 55.300 0.074 0.000 0.982 276 M CB 0.833 33.470 32.600 0.062 0.000 1.534 276 M HN 0.288 nan 8.290 nan 0.000 0.488 277 E N -1.299 118.960 120.200 0.098 0.000 3.286 277 E HA -0.128 4.152 4.350 -0.118 0.000 0.292 277 E C -0.794 175.856 176.600 0.083 0.000 0.928 277 E CA 0.288 56.750 56.400 0.103 0.000 0.982 277 E CB -2.291 27.491 29.700 0.137 0.000 1.500 277 E HN 0.505 nan 8.360 nan 0.000 0.441 278 V N 2.382 122.335 119.914 0.066 0.000 2.370 278 V HA 0.097 4.146 4.120 -0.118 0.000 0.257 278 V C 0.681 176.803 176.094 0.047 0.000 1.064 278 V CA -0.177 62.154 62.300 0.053 0.000 0.975 278 V CB 0.669 32.515 31.823 0.038 0.000 1.067 278 V HN 0.141 nan 8.190 nan 0.000 0.485 279 N N 7.744 126.471 118.700 0.045 0.000 2.589 279 N HA 0.334 5.003 4.740 -0.118 0.000 0.232 279 N C -1.823 173.704 175.510 0.028 0.000 1.015 279 N CA -2.255 50.814 53.050 0.032 0.000 0.931 279 N CB 1.969 40.472 38.487 0.027 0.000 1.150 279 N HN 0.194 nan 8.380 nan 0.000 0.512 280 P HA -0.089 nan 4.420 nan 0.000 0.223 280 P C 0.997 178.307 177.300 0.016 0.000 1.144 280 P CA 1.245 64.358 63.100 0.021 0.000 0.783 280 P CB 0.217 31.929 31.700 0.021 0.000 0.771 281 T N -4.201 110.361 114.554 0.014 0.000 3.100 281 T HA 0.081 4.361 4.350 -0.118 0.000 0.253 281 T C 1.169 175.875 174.700 0.009 0.000 1.118 281 T CA 0.321 62.426 62.100 0.009 0.000 1.058 281 T CB -0.833 68.038 68.868 0.005 0.000 0.953 281 T HN 0.048 nan 8.240 nan 0.000 0.515 282 L N 1.471 122.702 121.223 0.014 0.000 2.685 282 L HA 0.422 4.691 4.340 -0.118 0.000 0.233 282 L C 1.255 178.135 176.870 0.016 0.000 1.173 282 L CA -0.646 54.203 54.840 0.015 0.000 0.961 282 L CB -0.156 41.916 42.059 0.021 0.000 1.217 282 L HN 0.340 nan 8.230 nan 0.000 0.478 283 G N 0.144 108.952 108.800 0.014 0.000 2.349 283 G HA2 0.083 3.973 3.960 -0.118 0.000 0.281 283 G HA3 0.083 3.973 3.960 -0.118 0.000 0.281 283 G C 0.764 175.668 174.900 0.007 0.000 1.182 283 G CA -0.372 44.736 45.100 0.012 0.000 0.899 283 G HN 0.140 nan 8.290 nan 0.000 0.455 284 K N 1.100 121.503 120.400 0.005 0.000 2.211 284 K HA -0.075 4.174 4.320 -0.118 0.000 0.204 284 K C 0.910 177.509 176.600 -0.001 0.000 1.047 284 K CA 1.536 57.824 56.287 0.001 0.000 0.935 284 K CB 0.026 32.525 32.500 -0.001 0.000 0.728 284 K HN 0.646 nan 8.250 nan 0.000 0.452 285 T N -4.337 110.217 114.554 -0.001 0.000 2.883 285 T HA 0.288 4.568 4.350 -0.118 0.000 0.301 285 T C -2.541 172.159 174.700 -0.000 0.000 1.158 285 T CA -1.688 60.411 62.100 -0.002 0.000 1.007 285 T CB 1.817 70.681 68.868 -0.006 0.000 1.186 285 T HN -0.279 nan 8.240 nan 0.000 0.499 286 P HA -0.041 nan 4.420 nan 0.000 0.221 286 P C 1.340 178.641 177.300 0.001 0.000 1.145 286 P CA 0.575 63.676 63.100 0.002 0.000 0.795 286 P CB 0.223 31.923 31.700 0.001 0.000 0.775 287 E N 0.283 120.481 120.200 -0.002 0.000 2.216 287 E HA -0.159 4.120 4.350 -0.118 0.000 0.192 287 E C 1.533 178.131 176.600 -0.003 0.000 0.988 287 E CA 0.960 57.358 56.400 -0.005 0.000 0.834 287 E CB -0.051 29.643 29.700 -0.010 0.000 0.772 287 E HN 0.358 nan 8.360 nan 0.000 0.479 288 E N -0.151 120.049 120.200 -0.001 0.000 2.208 288 E HA -0.076 4.204 4.350 -0.118 0.000 0.193 288 E C 2.113 178.722 176.600 0.015 0.000 0.988 288 E CA 0.590 56.992 56.400 0.003 0.000 0.828 288 E CB 0.350 30.051 29.700 0.002 0.000 0.763 288 E HN 0.085 nan 8.360 nan 0.000 0.478 289 V N 0.929 120.851 119.914 0.013 0.000 2.323 289 V HA -0.204 3.845 4.120 -0.118 0.000 0.244 289 V C 2.283 178.389 176.094 0.020 0.000 1.041 289 V CA 1.986 64.297 62.300 0.018 0.000 1.025 289 V CB -0.614 31.218 31.823 0.014 0.000 0.656 289 V HN 0.279 nan 8.190 nan 0.000 0.451 290 T N -0.243 114.319 114.554 0.014 0.000 2.720 290 T HA -0.242 4.037 4.350 -0.118 0.000 0.268 290 T C 2.040 176.751 174.700 0.019 0.000 1.037 290 T CA 1.808 63.916 62.100 0.014 0.000 1.144 290 T CB -0.272 68.600 68.868 0.006 0.000 0.864 290 T HN 0.346 nan 8.240 nan 0.000 0.444 291 R N 0.455 120.966 120.500 0.019 0.000 2.080 291 R HA -0.140 4.129 4.340 -0.118 0.000 0.236 291 R C 2.488 178.825 176.300 0.061 0.000 1.137 291 R CA 1.959 58.076 56.100 0.028 0.000 0.943 291 R CB -0.656 29.654 30.300 0.017 0.000 0.846 291 R HN 0.326 nan 8.270 nan 0.000 0.431 292 T N 0.683 115.273 114.554 0.060 0.000 2.622 292 T HA -0.135 4.145 4.350 -0.118 0.000 0.266 292 T C 1.921 176.653 174.700 0.053 0.000 1.047 292 T CA 1.595 63.738 62.100 0.072 0.000 1.159 292 T CB -0.385 68.518 68.868 0.059 0.000 0.863 292 T HN 0.040 nan 8.240 nan 0.000 0.422 293 V N 2.575 122.511 119.914 0.037 0.000 2.250 293 V HA -0.275 3.774 4.120 -0.118 0.000 0.250 293 V C 2.550 178.659 176.094 0.026 0.000 1.060 293 V CA 1.881 64.196 62.300 0.025 0.000 1.030 293 V CB -0.715 31.121 31.823 0.021 0.000 0.643 293 V HN 0.454 nan 8.190 nan 0.000 0.445 294 N N 0.107 118.830 118.700 0.039 0.000 2.061 294 N HA -0.174 4.495 4.740 -0.118 0.000 0.193 294 N C 2.096 177.659 175.510 0.088 0.000 1.030 294 N CA 2.255 55.336 53.050 0.052 0.000 0.856 294 N CB -0.707 37.809 38.487 0.048 0.000 1.023 294 N HN 0.734 nan 8.380 nan 0.000 0.424 295 T N -1.330 113.305 114.554 0.135 0.000 2.867 295 T HA 0.084 4.363 4.350 -0.118 0.000 0.268 295 T C 1.935 176.620 174.700 -0.026 0.000 1.057 295 T CA 1.271 63.488 62.100 0.195 0.000 1.136 295 T CB -0.227 68.860 68.868 0.364 0.000 0.874 295 T HN 0.159 nan 8.240 nan 0.000 0.466 296 A N 0.875 123.661 122.820 -0.056 0.000 1.898 296 A HA 0.117 4.366 4.320 -0.118 0.000 0.216 296 A C 2.618 180.132 177.584 -0.116 0.000 1.181 296 A CA 1.583 53.533 52.037 -0.145 0.000 0.620 296 A CB -0.998 17.947 19.000 -0.093 0.000 0.819 296 A HN 0.444 nan 8.150 nan 0.000 0.442 297 V N -0.214 119.670 119.914 -0.050 0.000 2.427 297 V HA -0.210 3.839 4.120 -0.118 0.000 0.248 297 V C 3.021 179.087 176.094 -0.046 0.000 1.051 297 V CA 1.788 64.067 62.300 -0.035 0.000 1.048 297 V CB -1.082 30.737 31.823 -0.006 0.000 0.666 297 V HN 0.608 nan 8.190 nan 0.000 0.456 298 A N -0.220 122.577 122.820 -0.038 0.000 1.902 298 A HA -0.142 4.108 4.320 -0.118 0.000 0.217 298 A C 2.191 179.687 177.584 -0.147 0.000 1.181 298 A CA 1.668 53.673 52.037 -0.054 0.000 0.623 298 A CB -0.501 18.510 19.000 0.019 0.000 0.818 298 A HN 0.492 nan 8.150 nan 0.000 0.443 299 L N -0.657 120.435 121.223 -0.218 0.000 2.046 299 L HA -0.163 4.106 4.340 -0.118 0.000 0.208 299 L C 2.800 179.534 176.870 -0.226 0.000 1.077 299 L CA 1.789 56.456 54.840 -0.290 0.000 0.747 299 L CB -0.773 40.989 42.059 -0.495 0.000 0.896 299 L HN 0.345 nan 8.230 nan 0.000 0.432 300 T N 0.062 114.515 114.554 -0.168 0.000 2.708 300 T HA -0.136 4.143 4.350 -0.118 0.000 0.266 300 T C 1.921 176.590 174.700 -0.051 0.000 1.037 300 T CA 1.186 63.234 62.100 -0.087 0.000 1.146 300 T CB -0.250 68.614 68.868 -0.008 0.000 0.865 300 T HN 0.193 nan 8.240 nan 0.000 0.435 301 L N 0.999 122.194 121.223 -0.048 0.000 2.191 301 L HA -0.067 4.202 4.340 -0.118 0.000 0.212 301 L C 2.849 179.636 176.870 -0.139 0.000 1.103 301 L CA 0.897 55.713 54.840 -0.041 0.000 0.769 301 L CB -0.667 41.369 42.059 -0.039 0.000 0.908 301 L HN 0.304 nan 8.230 nan 0.000 0.438 302 S N -0.500 115.091 115.700 -0.180 0.000 2.368 302 S HA -0.185 4.214 4.470 -0.118 0.000 0.224 302 S C 2.142 176.557 174.600 -0.308 0.000 1.029 302 S CA 1.366 59.434 58.200 -0.219 0.000 0.988 302 S CB -0.243 62.845 63.200 -0.187 0.000 0.838 302 S HN 0.530 nan 8.310 nan 0.000 0.462 303 C N 0.736 119.811 119.300 -0.374 0.000 2.419 303 C HA 0.086 4.475 4.460 -0.118 0.000 0.281 303 C C 1.457 175.971 174.990 -0.792 0.000 1.336 303 C CA 0.220 58.913 59.018 -0.541 0.000 1.770 303 C CB -1.748 25.543 27.740 -0.747 0.000 1.929 303 C HN 0.607 nan 8.230 nan 0.000 0.509 304 F N 0.497 120.230 119.950 -0.362 0.000 2.730 304 F HA 0.419 4.875 4.527 -0.118 0.000 0.295 304 F C 1.602 177.050 175.800 -0.587 0.000 1.143 304 F CA 0.429 58.095 58.000 -0.556 0.000 1.367 304 F CB -0.524 38.070 39.000 -0.678 0.000 0.970 304 F HN 0.311 nan 8.300 nan 0.000 0.514 305 G N -0.646 107.551 108.800 -1.005 0.000 2.278 305 G HA2 -0.238 3.651 3.960 -0.118 0.000 0.210 305 G HA3 -0.238 3.651 3.960 -0.118 0.000 0.210 305 G C 0.490 175.099 174.900 -0.485 0.000 1.000 305 G CA -0.236 44.206 45.100 -1.098 0.000 0.635 305 G HN 0.193 nan 8.290 nan 0.000 0.495 306 T N 3.091 117.469 114.554 -0.293 0.000 2.817 306 T HA 0.473 4.752 4.350 -0.118 0.000 0.295 306 T C 0.289 174.914 174.700 -0.126 0.000 0.958 306 T CA 0.562 62.575 62.100 -0.146 0.000 1.157 306 T CB 0.798 69.610 68.868 -0.093 0.000 0.898 306 T HN 0.458 nan 8.240 nan 0.000 0.536 307 K N 2.632 122.996 120.400 -0.060 0.000 2.281 307 K HA 0.454 4.703 4.320 -0.118 0.000 0.242 307 K C 1.037 177.634 176.600 -0.006 0.000 0.971 307 K CA -1.053 55.220 56.287 -0.023 0.000 0.834 307 K CB 1.903 34.415 32.500 0.020 0.000 1.181 307 K HN 0.338 nan 8.250 nan 0.000 0.435 308 R N 1.180 121.683 120.500 0.006 0.000 2.153 308 R HA -0.120 4.149 4.340 -0.118 0.000 0.218 308 R C 1.707 178.019 176.300 0.021 0.000 1.072 308 R CA 1.413 57.524 56.100 0.019 0.000 0.990 308 R CB 0.048 30.367 30.300 0.032 0.000 0.889 308 R HN 0.750 nan 8.270 nan 0.000 0.452 309 E N 0.164 120.378 120.200 0.023 0.000 2.268 309 E HA 0.010 4.290 4.350 -0.118 0.000 0.195 309 E C 0.640 177.243 176.600 0.006 0.000 0.995 309 E CA 0.628 57.039 56.400 0.018 0.000 0.836 309 E CB 0.122 29.837 29.700 0.025 0.000 0.763 309 E HN 0.230 nan 8.360 nan 0.000 0.491 310 G N -0.041 108.766 108.800 0.012 0.000 2.479 310 G HA2 -0.055 3.835 3.960 -0.118 0.000 0.686 310 G HA3 -0.055 3.835 3.960 -0.118 0.000 0.686 310 G C -1.464 173.457 174.900 0.036 0.000 1.295 310 G CA -0.382 44.721 45.100 0.006 0.000 0.922 310 G HN 0.154 nan 8.290 nan 0.000 0.582 311 N N -0.055 118.675 118.700 0.051 0.000 2.647 311 N HA 0.772 5.442 4.740 -0.118 0.000 0.266 311 N C -1.071 174.548 175.510 0.181 0.000 1.373 311 N CA -0.138 52.987 53.050 0.125 0.000 0.807 311 N CB 2.042 40.578 38.487 0.082 0.000 1.513 311 N HN 1.155 nan 8.380 nan 0.000 0.505 312 H N -1.389 117.685 119.070 0.006 0.000 3.060 312 H HA 0.320 4.805 4.556 -0.118 0.000 0.330 312 H C -1.362 174.052 175.328 0.143 0.000 1.305 312 H CA -0.624 55.447 56.048 0.039 0.000 1.209 312 H CB 0.703 30.356 29.762 -0.183 0.000 1.913 312 H HN 0.154 nan 8.280 nan 0.000 0.534 313 K N 2.914 123.432 120.400 0.197 0.000 2.298 313 K HA 0.252 4.502 4.320 -0.118 0.000 0.280 313 K C -2.182 174.391 176.600 -0.045 0.000 1.032 313 K CA -1.424 54.889 56.287 0.043 0.000 0.958 313 K CB 1.069 33.621 32.500 0.085 0.000 0.978 313 K HN 0.525 nan 8.250 nan 0.000 0.472 314 P HA 0.141 nan 4.420 nan 0.000 0.276 314 P C -0.846 176.443 177.300 -0.019 0.000 1.261 314 P CA -0.067 62.980 63.100 -0.088 0.000 0.800 314 P CB 0.536 32.187 31.700 -0.082 0.000 1.066 315 E N -2.656 117.545 120.200 0.002 0.000 3.070 315 E HA -0.127 4.152 4.350 -0.118 0.000 0.285 315 E C -0.736 175.854 176.600 -0.017 0.000 0.972 315 E CA 0.884 57.283 56.400 -0.002 0.000 0.915 315 E CB -2.403 27.288 29.700 -0.014 0.000 1.466 315 E HN 0.456 nan 8.360 nan 0.000 0.432 316 T N 0.715 115.264 114.554 -0.008 0.000 3.008 316 T HA 0.150 4.429 4.350 -0.118 0.000 0.328 316 T C -1.001 173.649 174.700 -0.083 0.000 1.020 316 T CA -0.810 61.220 62.100 -0.117 0.000 1.043 316 T CB 1.045 69.744 68.868 -0.282 0.000 1.010 316 T HN 0.066 nan 8.240 nan 0.000 0.466 317 D N 1.900 122.279 120.400 -0.035 0.000 2.342 317 D HA 0.084 4.653 4.640 -0.118 0.000 0.260 317 D C 0.400 176.711 176.300 0.019 0.000 1.278 317 D CA -0.073 53.960 54.000 0.056 0.000 0.910 317 D CB 0.417 41.238 40.800 0.035 0.000 1.079 317 D HN 0.473 nan 8.370 nan 0.000 0.496 318 Y N 2.603 122.933 120.300 0.051 0.000 2.373 318 Y HA 0.037 4.516 4.550 -0.118 0.000 0.293 318 Y C 1.300 177.212 175.900 0.020 0.000 1.129 318 Y CA 0.298 58.419 58.100 0.036 0.000 1.226 318 Y CB -0.083 38.398 38.460 0.034 0.000 1.000 318 Y HN 0.323 nan 8.280 nan 0.000 0.549 319 L N 0.000 121.323 121.223 0.167 0.000 2.949 319 L HA 0.000 4.269 4.340 -0.118 0.000 0.249 319 L CA 0.000 54.896 54.840 0.093 0.000 0.813 319 L CB 0.000 42.102 42.059 0.071 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502