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 1zpg_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGXPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG 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 0.000 176.716 176.600 0.193 0.000 0.988 6 K CA 0.000 56.352 56.287 0.107 0.000 0.838 6 K CB 0.000 32.616 32.500 0.193 0.000 1.064 7 P HA 0.362 nan 4.420 nan 0.000 0.274 7 P C -0.587 176.746 177.300 0.055 0.000 1.231 7 P CA -0.512 62.640 63.100 0.086 0.000 0.790 7 P CB 0.786 32.514 31.700 0.046 0.000 0.951 8 I N 1.337 121.886 120.570 -0.036 0.000 2.569 8 I HA 0.402 4.580 4.170 0.013 0.000 0.296 8 I C 0.284 176.329 176.117 -0.120 0.000 1.028 8 I CA -0.850 60.348 61.300 -0.170 0.000 1.082 8 I CB 1.618 39.337 38.000 -0.468 0.000 1.264 8 I HN 0.489 nan 8.210 nan 0.000 0.429 9 E N 5.101 125.241 120.200 -0.099 0.000 2.244 9 E HA 0.497 4.854 4.350 0.013 0.000 0.260 9 E C -1.503 175.066 176.600 -0.051 0.000 0.884 9 E CA -0.611 55.759 56.400 -0.049 0.000 0.777 9 E CB 1.449 31.147 29.700 -0.004 0.000 1.197 9 E HN 0.328 nan 8.360 nan 0.000 0.416 10 I N 5.375 125.921 120.570 -0.040 0.000 2.416 10 I HA 0.248 4.426 4.170 0.013 0.000 0.288 10 I C -0.225 175.901 176.117 0.015 0.000 1.051 10 I CA 0.002 61.287 61.300 -0.026 0.000 1.375 10 I CB 0.907 38.889 38.000 -0.030 0.000 1.407 10 I HN 0.541 nan 8.210 nan 0.000 0.516 11 I N 5.733 126.302 120.570 -0.001 0.000 2.439 11 I HA 0.422 4.600 4.170 0.013 0.000 0.283 11 I C 0.535 176.664 176.117 0.020 0.000 1.023 11 I CA -0.526 60.764 61.300 -0.016 0.000 1.100 11 I CB 1.630 39.569 38.000 -0.101 0.000 1.238 11 I HN 0.659 nan 8.210 nan 0.000 0.445 12 G N 4.304 113.129 108.800 0.042 0.000 2.390 12 G HA2 0.560 4.527 3.960 0.013 0.000 0.270 12 G HA3 0.560 4.527 3.960 0.013 0.000 0.270 12 G C -0.142 174.821 174.900 0.105 0.000 1.211 12 G CA -0.324 44.815 45.100 0.064 0.000 0.842 12 G HN 0.750 nan 8.290 nan 0.000 0.519 13 A N 4.429 127.360 122.820 0.184 0.000 3.204 13 A HA 0.590 4.917 4.320 0.013 0.000 0.327 13 A C -2.224 175.623 177.584 0.438 0.000 0.998 13 A CA -1.228 51.035 52.037 0.377 0.000 0.891 13 A CB 0.975 20.152 19.000 0.295 0.000 1.061 13 A HN 0.488 nan 8.150 nan 0.000 0.478 14 P HA 0.209 nan 4.420 nan 0.000 0.264 14 P C -1.029 176.571 177.300 0.500 0.000 1.537 14 P CA 0.527 63.837 63.100 0.349 0.000 1.189 14 P CB -0.438 31.399 31.700 0.228 0.000 1.687 15 F N 2.695 122.732 119.950 0.144 0.000 2.591 15 F HA 0.385 4.910 4.527 -0.003 0.000 0.309 15 F C 0.432 176.227 175.800 -0.008 0.000 1.098 15 F CA -0.435 57.557 58.000 -0.012 0.000 0.937 15 F CB 2.303 41.107 39.000 -0.327 0.000 1.250 15 F HN 0.133 nan 8.300 nan 0.000 0.447 16 S N 1.745 117.055 115.700 -0.651 0.000 2.893 16 S HA 0.188 4.666 4.470 0.013 0.000 0.258 16 S C 0.684 174.975 174.600 -0.516 0.000 1.034 16 S CA -0.416 57.544 58.200 -0.401 0.000 1.167 16 S CB 0.063 63.145 63.200 -0.197 0.000 1.137 16 S HN 0.537 nan 8.310 nan 0.000 0.650 17 K N 2.639 122.403 120.400 -1.060 0.000 2.555 17 K HA 0.289 4.616 4.320 0.013 0.000 0.193 17 K C 1.223 177.738 176.600 -0.142 0.000 1.032 17 K CA 0.509 56.473 56.287 -0.537 0.000 1.004 17 K CB -0.719 31.480 32.500 -0.502 0.000 0.804 17 K HN 0.588 nan 8.250 nan 0.000 0.496 21 R N 1.244 121.733 120.500 -0.019 0.000 2.522 21 R HA 0.510 4.858 4.340 0.013 0.000 0.284 21 R C 0.560 176.842 176.300 -0.030 0.000 1.032 21 R CA 0.878 56.968 56.100 -0.017 0.000 1.049 21 R CB 0.264 30.561 30.300 -0.006 0.000 0.956 21 R HN 0.235 nan 8.270 nan 0.000 0.422 22 G N -0.271 108.512 108.800 -0.028 0.000 2.491 22 G HA2 0.512 4.479 3.960 0.013 0.000 0.327 22 G HA3 0.512 4.479 3.960 0.013 0.000 0.327 22 G C 0.537 175.425 174.900 -0.019 0.000 1.189 22 G CA -0.033 45.045 45.100 -0.037 0.000 0.956 22 G HN 0.650 nan 8.290 nan 0.000 0.491 23 G N -1.515 107.275 108.800 -0.017 0.000 2.481 23 G HA2 -0.226 3.742 3.960 0.013 0.000 0.200 23 G HA3 -0.226 3.742 3.960 0.013 0.000 0.200 23 G C 1.354 176.259 174.900 0.010 0.000 1.012 23 G CA 0.852 45.952 45.100 0.000 0.000 0.676 23 G HN 1.478 nan 8.290 nan 0.000 0.488 24 V N 2.991 122.909 119.914 0.007 0.000 2.913 24 V HA 0.001 4.128 4.120 0.013 0.000 0.260 24 V C 2.681 178.798 176.094 0.040 0.000 1.098 24 V CA 2.713 65.028 62.300 0.024 0.000 1.121 24 V CB -0.071 31.769 31.823 0.027 0.000 0.714 24 V HN 0.679 nan 8.190 nan 0.000 0.487 25 E N 0.192 120.410 120.200 0.030 0.000 2.338 25 E HA -0.260 4.097 4.350 0.013 0.000 0.197 25 E C 1.687 178.331 176.600 0.073 0.000 1.007 25 E CA 1.172 57.614 56.400 0.069 0.000 0.849 25 E CB -0.365 29.369 29.700 0.055 0.000 0.774 25 E HN 0.599 nan 8.360 nan 0.000 0.506 26 K N 0.594 121.023 120.400 0.048 0.000 2.487 26 K HA 0.097 4.425 4.320 0.013 0.000 0.192 26 K C 1.944 178.570 176.600 0.042 0.000 1.027 26 K CA 0.427 56.739 56.287 0.042 0.000 1.054 26 K CB 0.059 32.577 32.500 0.029 0.000 0.824 26 K HN 0.257 nan 8.250 nan 0.000 0.510 27 G N 2.876 111.704 108.800 0.048 0.000 2.459 27 G HA2 -0.208 3.760 3.960 0.013 0.000 0.217 27 G HA3 -0.208 3.760 3.960 0.013 0.000 0.217 27 G C -1.041 173.883 174.900 0.041 0.000 1.183 27 G CA 0.638 45.764 45.100 0.043 0.000 0.776 27 G HN 0.206 nan 8.290 nan 0.000 0.552 28 P HA -0.098 nan 4.420 nan 0.000 0.215 28 P C 2.252 179.572 177.300 0.033 0.000 1.157 28 P CA 2.174 65.302 63.100 0.047 0.000 0.874 28 P CB -0.182 31.557 31.700 0.066 0.000 0.790 29 A N -0.142 122.699 122.820 0.034 0.000 1.877 29 A HA -0.154 4.173 4.320 0.013 0.000 0.216 29 A C 2.338 179.933 177.584 0.019 0.000 1.186 29 A CA 2.277 54.328 52.037 0.024 0.000 0.620 29 A CB -1.661 17.354 19.000 0.024 0.000 0.822 29 A HN 0.196 nan 8.150 nan 0.000 0.443 30 A N -0.269 122.563 122.820 0.021 0.000 1.902 30 A HA -0.063 4.264 4.320 0.013 0.000 0.217 30 A C 2.181 179.773 177.584 0.014 0.000 1.181 30 A CA 1.552 53.600 52.037 0.017 0.000 0.623 30 A CB -0.649 18.363 19.000 0.020 0.000 0.818 30 A HN 0.480 nan 8.150 nan 0.000 0.443 31 L N -1.186 120.045 121.223 0.014 0.000 2.046 31 L HA -0.187 4.160 4.340 0.013 0.000 0.208 31 L C 2.900 179.774 176.870 0.006 0.000 1.077 31 L CA 1.400 56.245 54.840 0.009 0.000 0.747 31 L CB -0.465 41.599 42.059 0.008 0.000 0.896 31 L HN 0.354 nan 8.230 nan 0.000 0.432 32 R N -0.049 120.455 120.500 0.007 0.000 2.090 32 R HA -0.158 4.189 4.340 0.013 0.000 0.228 32 R C 2.303 178.604 176.300 0.003 0.000 1.110 32 R CA 0.964 57.066 56.100 0.003 0.000 0.973 32 R CB -0.190 30.112 30.300 0.005 0.000 0.869 32 R HN 0.075 nan 8.270 nan 0.000 0.440 33 K N 1.235 121.638 120.400 0.006 0.000 2.103 33 K HA -0.100 4.228 4.320 0.013 0.000 0.207 33 K C 1.522 178.124 176.600 0.004 0.000 1.048 33 K CA 1.688 57.977 56.287 0.005 0.000 0.930 33 K CB -0.255 32.249 32.500 0.007 0.000 0.716 33 K HN 0.156 nan 8.250 nan 0.000 0.444 34 A N -0.534 122.289 122.820 0.005 0.000 2.252 34 A HA 0.264 4.592 4.320 0.013 0.000 0.207 34 A C 1.166 178.751 177.584 0.003 0.000 1.194 34 A CA 0.747 52.787 52.037 0.005 0.000 0.809 34 A CB -0.902 18.102 19.000 0.007 0.000 0.814 34 A HN 0.529 nan 8.150 nan 0.000 0.482 35 G N -1.211 107.590 108.800 0.001 0.000 2.160 35 G HA2 -0.265 3.702 3.960 0.013 0.000 0.244 35 G HA3 -0.265 3.702 3.960 0.013 0.000 0.244 35 G C 0.696 175.593 174.900 -0.005 0.000 1.022 35 G CA 0.552 45.651 45.100 -0.002 0.000 0.741 35 G HN 0.934 nan 8.290 nan 0.000 0.508 36 L N 0.243 121.463 121.223 -0.006 0.000 2.013 36 L HA -0.049 4.298 4.340 0.013 0.000 0.212 36 L C 2.808 179.666 176.870 -0.020 0.000 1.073 36 L CA 2.963 57.797 54.840 -0.011 0.000 0.753 36 L CB -0.709 41.344 42.059 -0.011 0.000 0.890 36 L HN 0.312 nan 8.230 nan 0.000 0.432 37 V N -0.282 119.619 119.914 -0.022 0.000 2.295 37 V HA -0.271 3.857 4.120 0.013 0.000 0.246 37 V C 2.594 178.672 176.094 -0.028 0.000 1.049 37 V CA 1.917 64.198 62.300 -0.032 0.000 1.024 37 V CB -0.777 31.030 31.823 -0.026 0.000 0.648 37 V HN 0.439 nan 8.190 nan 0.000 0.447 38 E N 0.324 120.513 120.200 -0.017 0.000 2.110 38 E HA -0.183 4.174 4.350 0.013 0.000 0.193 38 E C 2.187 178.781 176.600 -0.009 0.000 0.988 38 E CA 1.165 57.558 56.400 -0.012 0.000 0.804 38 E CB -0.329 29.367 29.700 -0.007 0.000 0.745 38 E HN 0.562 nan 8.360 nan 0.000 0.458 39 K N 0.110 120.504 120.400 -0.009 0.000 2.097 39 K HA -0.032 4.295 4.320 0.013 0.000 0.205 39 K C 2.116 178.713 176.600 -0.006 0.000 1.050 39 K CA 0.845 57.129 56.287 -0.004 0.000 0.938 39 K CB -0.174 32.325 32.500 -0.002 0.000 0.718 39 K HN 0.102 nan 8.250 nan 0.000 0.442 40 L N 1.144 122.353 121.223 -0.023 0.000 2.141 40 L HA -0.170 4.177 4.340 0.013 0.000 0.209 40 L C 2.024 178.877 176.870 -0.027 0.000 1.094 40 L CA 1.237 56.051 54.840 -0.043 0.000 0.763 40 L CB -0.218 41.775 42.059 -0.110 0.000 0.908 40 L HN 0.111 nan 8.230 nan 0.000 0.437 41 K N -0.031 120.356 120.400 -0.022 0.000 2.362 41 K HA -0.142 4.186 4.320 0.013 0.000 0.200 41 K C 1.551 178.157 176.600 0.009 0.000 1.046 41 K CA 0.827 57.109 56.287 -0.008 0.000 0.952 41 K CB 0.013 32.506 32.500 -0.011 0.000 0.753 41 K HN 0.407 nan 8.250 nan 0.000 0.466 42 E N 0.584 120.792 120.200 0.012 0.000 2.481 42 E HA -0.051 4.306 4.350 0.013 0.000 0.195 42 E C 0.797 177.415 176.600 0.031 0.000 1.047 42 E CA 0.398 56.810 56.400 0.020 0.000 0.867 42 E CB 0.241 29.951 29.700 0.017 0.000 0.858 42 E HN 0.337 nan 8.360 nan 0.000 0.513 43 T N -0.703 113.880 114.554 0.049 0.000 2.771 43 T HA 0.043 4.400 4.350 0.013 0.000 0.290 43 T C 0.967 175.715 174.700 0.081 0.000 1.005 43 T CA -0.584 61.569 62.100 0.088 0.000 0.944 43 T CB 0.996 69.975 68.868 0.185 0.000 1.147 43 T HN 0.140 nan 8.240 nan 0.000 0.534 44 E N -0.909 119.332 120.200 0.069 0.000 2.403 44 E HA 0.129 4.487 4.350 0.013 0.000 0.188 44 E C -0.911 175.616 176.600 -0.121 0.000 1.056 44 E CA -0.554 55.821 56.400 -0.042 0.000 0.892 44 E CB -0.319 29.322 29.700 -0.098 0.000 1.049 44 E HN 0.633 nan 8.360 nan 0.000 0.465 45 Y N 0.827 121.125 120.300 -0.003 0.000 2.387 45 Y HA 0.292 4.851 4.550 0.015 0.000 0.330 45 Y C 0.574 176.438 175.900 -0.059 0.000 1.133 45 Y CA -1.232 56.850 58.100 -0.030 0.000 1.152 45 Y CB 0.994 39.403 38.460 -0.086 0.000 1.215 45 Y HN -0.029 nan 8.280 nan 0.000 0.466 46 N N 1.289 120.050 118.700 0.102 0.000 2.472 46 N HA 0.298 5.045 4.740 0.013 0.000 0.277 46 N C -1.316 174.198 175.510 0.008 0.000 1.081 46 N CA -0.062 53.009 53.050 0.035 0.000 0.973 46 N CB 1.536 40.036 38.487 0.022 0.000 1.105 46 N HN 0.268 nan 8.380 nan 0.000 0.470 47 V N 2.978 122.878 119.914 -0.022 0.000 2.417 47 V HA 0.442 4.569 4.120 0.013 0.000 0.291 47 V C 0.386 176.453 176.094 -0.044 0.000 1.024 47 V CA -0.796 61.467 62.300 -0.061 0.000 0.861 47 V CB 1.797 33.571 31.823 -0.083 0.000 0.985 47 V HN 0.539 nan 8.190 nan 0.000 0.436 48 R N 2.504 122.977 120.500 -0.045 0.000 2.711 48 R HA 0.547 4.895 4.340 0.013 0.000 0.284 48 R C -1.570 174.718 176.300 -0.020 0.000 0.968 48 R CA -0.609 55.476 56.100 -0.025 0.000 0.924 48 R CB 1.820 32.115 30.300 -0.009 0.000 1.162 48 R HN 0.729 nan 8.270 nan 0.000 0.465 49 D N 1.461 121.854 120.400 -0.011 0.000 2.440 49 D HA 0.089 4.736 4.640 0.013 0.000 0.239 49 D C 0.209 176.524 176.300 0.025 0.000 1.084 49 D CA -0.250 53.753 54.000 0.005 0.000 0.843 49 D CB 1.037 41.830 40.800 -0.011 0.000 1.097 49 D HN 0.663 nan 8.370 nan 0.000 0.531 50 H N 3.634 122.681 119.070 -0.038 0.000 2.547 50 H HA 0.147 4.712 4.556 0.014 0.000 0.272 50 H C 0.833 176.135 175.328 -0.043 0.000 0.989 50 H CA 1.480 57.505 56.048 -0.038 0.000 1.214 50 H CB 0.305 30.046 29.762 -0.036 0.000 1.389 50 H HN 0.681 nan 8.280 nan 0.000 0.577 51 G N 0.812 109.661 108.800 0.081 0.000 2.627 51 G HA2 -0.205 3.762 3.960 0.013 0.000 0.214 51 G HA3 -0.205 3.762 3.960 0.013 0.000 0.214 51 G C -1.333 173.620 174.900 0.089 0.000 1.331 51 G CA -0.124 44.998 45.100 0.037 0.000 0.891 51 G HN 0.393 nan 8.290 nan 0.000 0.539 52 D N 0.506 120.924 120.400 0.030 0.000 2.168 52 D HA 0.533 5.181 4.640 0.013 0.000 0.246 52 D C 0.909 177.166 176.300 -0.072 0.000 1.050 52 D CA -0.313 53.688 54.000 0.002 0.000 0.857 52 D CB 1.461 42.260 40.800 -0.002 0.000 1.169 52 D HN 0.498 nan 8.370 nan 0.000 0.453 53 L N 1.008 122.122 121.223 -0.182 0.000 2.439 53 L HA 0.347 4.694 4.340 0.013 0.000 0.269 53 L C 0.696 177.174 176.870 -0.654 0.000 1.179 53 L CA -0.477 54.112 54.840 -0.418 0.000 0.828 53 L CB 0.510 42.197 42.059 -0.620 0.000 1.106 53 L HN 0.330 nan 8.230 nan 0.000 0.467 54 A N 3.167 125.672 122.820 -0.525 0.000 2.260 54 A HA 0.643 4.971 4.320 0.013 0.000 0.314 54 A C -0.941 176.393 177.584 -0.416 0.000 1.257 54 A CA -0.381 51.433 52.037 -0.372 0.000 0.871 54 A CB 0.040 18.942 19.000 -0.162 0.000 1.166 54 A HN 0.437 nan 8.150 nan 0.000 0.522 55 F N 2.754 122.734 119.950 0.049 0.000 2.385 55 F HA 0.389 4.931 4.527 0.025 0.000 0.360 55 F C 0.649 176.485 175.800 0.060 0.000 1.122 55 F CA -0.929 57.100 58.000 0.049 0.000 1.090 55 F CB 1.602 40.681 39.000 0.132 0.000 1.150 55 F HN 0.435 nan 8.300 nan 0.000 0.472 56 V N 0.622 120.652 119.914 0.194 0.000 2.439 56 V HA 0.207 4.335 4.120 0.013 0.000 0.271 56 V C 0.202 176.379 176.094 0.138 0.000 1.040 56 V CA -0.682 61.691 62.300 0.121 0.000 1.002 56 V CB 0.734 32.594 31.823 0.062 0.000 1.000 56 V HN 0.660 nan 8.190 nan 0.000 0.477 57 D N 3.840 124.317 120.400 0.129 0.000 2.351 57 D HA 0.190 4.838 4.640 0.013 0.000 0.251 57 D C -0.230 176.120 176.300 0.082 0.000 1.137 57 D CA -0.056 54.016 54.000 0.120 0.000 0.879 57 D CB 1.926 42.786 40.800 0.099 0.000 1.181 57 D HN 0.528 nan 8.370 nan 0.000 0.448 58 V N 7.128 127.090 119.914 0.080 0.000 2.405 58 V HA 0.176 4.303 4.120 0.013 0.000 0.264 58 V C -1.623 174.505 176.094 0.056 0.000 1.048 58 V CA -1.213 61.123 62.300 0.060 0.000 0.966 58 V CB 0.857 32.713 31.823 0.056 0.000 1.015 58 V HN 0.518 nan 8.190 nan 0.000 0.477 59 P HA 0.043 nan 4.420 nan 0.000 0.269 59 P C 0.311 177.638 177.300 0.045 0.000 1.209 59 P CA 0.049 63.174 63.100 0.043 0.000 0.776 59 P CB 0.298 32.019 31.700 0.036 0.000 0.876 60 N N 0.293 119.019 118.700 0.044 0.000 2.721 60 N HA -0.224 4.523 4.740 0.013 0.000 0.249 60 N C -0.418 175.127 175.510 0.058 0.000 1.072 60 N CA 0.772 53.850 53.050 0.046 0.000 0.710 60 N CB -1.772 36.740 38.487 0.043 0.000 0.993 60 N HN 0.412 nan 8.380 nan 0.000 0.547 61 D N 0.184 120.622 120.400 0.063 0.000 2.541 61 D HA 0.115 4.763 4.640 0.013 0.000 0.231 61 D C -0.479 175.874 176.300 0.088 0.000 1.163 61 D CA 0.201 54.248 54.000 0.079 0.000 1.077 61 D CB -0.362 40.488 40.800 0.083 0.000 1.110 61 D HN 0.310 nan 8.370 nan 0.000 0.499 62 S N 2.866 118.621 115.700 0.091 0.000 2.573 62 S HA 0.187 4.664 4.470 0.013 0.000 0.277 62 S C -2.166 172.511 174.600 0.129 0.000 1.346 62 S CA -0.912 57.346 58.200 0.096 0.000 1.034 62 S CB 0.747 64.002 63.200 0.093 0.000 0.879 62 S HN 0.400 nan 8.310 nan 0.000 0.528 63 P HA 0.174 nan 4.420 nan 0.000 0.271 63 P C -0.823 176.588 177.300 0.185 0.000 1.216 63 P CA -0.290 62.891 63.100 0.135 0.000 0.771 63 P CB 0.221 31.968 31.700 0.078 0.000 0.864 64 F N 4.799 124.796 119.950 0.079 0.000 2.375 64 F HA 0.178 4.705 4.527 0.000 0.000 0.362 64 F C 1.249 177.085 175.800 0.061 0.000 1.129 64 F CA 0.326 58.374 58.000 0.080 0.000 1.154 64 F CB -0.387 38.680 39.000 0.112 0.000 1.205 64 F HN 0.538 nan 8.300 nan 0.000 0.513 65 Q N 3.054 122.622 119.800 -0.386 0.000 1.959 65 Q HA -0.389 3.959 4.340 0.013 0.000 0.375 65 Q C 1.173 177.093 176.000 -0.133 0.000 0.685 65 Q CA 2.212 57.813 55.803 -0.336 0.000 0.942 65 Q CB -1.373 27.052 28.738 -0.521 0.000 2.698 65 Q HN 0.803 nan 8.270 nan 0.000 0.782 66 I N 0.798 121.308 120.570 -0.100 0.000 3.427 66 I HA 0.060 4.237 4.170 0.013 0.000 0.288 66 I C 0.258 176.385 176.117 0.018 0.000 1.249 66 I CA 0.142 61.421 61.300 -0.034 0.000 1.421 66 I CB 0.723 38.700 38.000 -0.037 0.000 1.086 66 I HN 0.166 nan 8.210 nan 0.000 0.448 67 V N 3.317 123.267 119.914 0.061 0.000 2.599 67 V HA -0.032 4.095 4.120 0.013 0.000 0.300 67 V C 0.238 176.413 176.094 0.136 0.000 1.034 67 V CA 0.300 62.676 62.300 0.127 0.000 1.115 67 V CB 0.157 32.124 31.823 0.240 0.000 0.934 67 V HN 0.193 nan 8.190 nan 0.000 0.485 68 K N 4.063 124.528 120.400 0.109 0.000 2.110 68 K HA 0.354 4.681 4.320 0.013 0.000 0.263 68 K C 0.465 177.142 176.600 0.128 0.000 0.975 68 K CA -0.696 55.651 56.287 0.100 0.000 0.895 68 K CB 0.591 33.127 32.500 0.061 0.000 1.060 68 K HN 0.717 nan 8.250 nan 0.000 0.448 69 N N 1.366 120.139 118.700 0.121 0.000 2.708 69 N HA -0.157 4.591 4.740 0.013 0.000 0.251 69 N C -1.860 173.769 175.510 0.198 0.000 1.017 69 N CA 0.473 53.605 53.050 0.136 0.000 0.742 69 N CB -1.054 37.495 38.487 0.104 0.000 0.943 69 N HN 0.566 nan 8.380 nan 0.000 0.539 70 P HA -0.208 nan 4.420 nan 0.000 0.214 70 P C 1.310 178.772 177.300 0.269 0.000 1.163 70 P CA 1.456 64.761 63.100 0.341 0.000 0.889 70 P CB 0.083 31.980 31.700 0.328 0.000 0.790 71 R N -0.110 120.483 120.500 0.155 0.000 2.092 71 R HA -0.016 4.332 4.340 0.013 0.000 0.231 71 R C 2.708 179.019 176.300 0.018 0.000 1.119 71 R CA 1.575 57.712 56.100 0.060 0.000 0.970 71 R CB -0.857 29.483 30.300 0.066 0.000 0.864 71 R HN 0.229 nan 8.270 nan 0.000 0.440 72 S N 0.480 116.233 115.700 0.088 0.000 2.368 72 S HA -0.070 4.408 4.470 0.013 0.000 0.224 72 S C 2.137 176.799 174.600 0.104 0.000 1.029 72 S CA 1.090 59.364 58.200 0.124 0.000 0.988 72 S CB -0.060 63.261 63.200 0.202 0.000 0.838 72 S HN 0.062 nan 8.310 nan 0.000 0.462 73 V N 1.732 121.747 119.914 0.168 0.000 2.358 73 V HA -0.079 4.049 4.120 0.013 0.000 0.246 73 V C 2.624 178.546 176.094 -0.286 0.000 1.047 73 V CA 1.812 64.157 62.300 0.076 0.000 1.035 73 V CB -1.464 30.553 31.823 0.325 0.000 0.658 73 V HN 0.572 nan 8.190 nan 0.000 0.452 74 G N 0.031 108.508 108.800 -0.540 0.000 2.418 74 G HA2 -0.315 3.653 3.960 0.013 0.000 0.217 74 G HA3 -0.315 3.653 3.960 0.013 0.000 0.217 74 G C 1.606 176.271 174.900 -0.392 0.000 1.158 74 G CA 1.201 45.692 45.100 -1.016 0.000 0.771 74 G HN 0.461 nan 8.290 nan 0.000 0.545 75 K N 1.187 121.405 120.400 -0.303 0.000 2.057 75 K HA 0.210 4.537 4.320 0.013 0.000 0.206 75 K C 2.661 179.080 176.600 -0.301 0.000 1.050 75 K CA 1.468 57.597 56.287 -0.263 0.000 0.935 75 K CB -0.710 31.710 32.500 -0.133 0.000 0.715 75 K HN 0.155 nan 8.250 nan 0.000 0.439 76 A N 1.086 123.664 122.820 -0.403 0.000 1.902 76 A HA -0.167 4.161 4.320 0.013 0.000 0.217 76 A C 1.978 179.288 177.584 -0.458 0.000 1.181 76 A CA 1.830 53.507 52.037 -0.600 0.000 0.623 76 A CB -0.672 17.290 19.000 -1.729 0.000 0.818 76 A HN 0.425 nan 8.150 nan 0.000 0.443 77 N N -0.607 117.839 118.700 -0.424 0.000 2.270 77 N HA -0.144 4.604 4.740 0.013 0.000 0.181 77 N C 1.785 177.067 175.510 -0.381 0.000 1.016 77 N CA 1.378 54.316 53.050 -0.187 0.000 0.870 77 N CB -0.202 38.350 38.487 0.109 0.000 0.979 77 N HN 0.794 nan 8.380 nan 0.000 0.431 78 E N 1.221 120.913 120.200 -0.846 0.000 2.072 78 E HA -0.203 4.155 4.350 0.013 0.000 0.191 78 E C 1.948 178.111 176.600 -0.727 0.000 0.985 78 E CA 0.897 56.335 56.400 -1.603 0.000 0.801 78 E CB 0.041 28.711 29.700 -1.717 0.000 0.750 78 E HN 0.321 nan 8.360 nan 0.000 0.452 79 Q N 0.160 119.713 119.800 -0.411 0.000 2.079 79 Q HA -0.182 4.166 4.340 0.013 0.000 0.200 79 Q C 2.325 178.246 176.000 -0.132 0.000 0.974 79 Q CA 1.286 56.967 55.803 -0.202 0.000 0.840 79 Q CB -0.087 28.615 28.738 -0.060 0.000 0.898 79 Q HN 0.365 nan 8.270 nan 0.000 0.430 80 L N 0.675 121.852 121.223 -0.076 0.000 2.083 80 L HA -0.052 4.296 4.340 0.013 0.000 0.209 80 L C 2.204 179.047 176.870 -0.044 0.000 1.083 80 L CA 2.138 56.966 54.840 -0.020 0.000 0.752 80 L CB -0.876 41.208 42.059 0.042 0.000 0.899 80 L HN 0.248 nan 8.230 nan 0.000 0.433 81 A N -0.447 122.326 122.820 -0.077 0.000 1.940 81 A HA -0.122 4.206 4.320 0.013 0.000 0.219 81 A C 2.452 180.019 177.584 -0.028 0.000 1.176 81 A CA 1.856 53.892 52.037 -0.002 0.000 0.631 81 A CB -1.119 17.899 19.000 0.031 0.000 0.814 81 A HN 0.580 nan 8.150 nan 0.000 0.446 82 A N -0.639 122.119 122.820 -0.102 0.000 1.898 82 A HA 0.035 4.363 4.320 0.013 0.000 0.216 82 A C 2.233 179.785 177.584 -0.052 0.000 1.181 82 A CA 1.706 53.699 52.037 -0.073 0.000 0.620 82 A CB -0.906 18.031 19.000 -0.105 0.000 0.819 82 A HN 0.377 nan 8.150 nan 0.000 0.442 83 V N -0.320 119.545 119.914 -0.081 0.000 2.295 83 V HA -0.229 3.899 4.120 0.013 0.000 0.246 83 V C 2.582 178.622 176.094 -0.090 0.000 1.049 83 V CA 2.018 64.248 62.300 -0.118 0.000 1.024 83 V CB -0.800 30.870 31.823 -0.253 0.000 0.648 83 V HN 0.365 nan 8.190 nan 0.000 0.447 84 V N 0.326 120.208 119.914 -0.054 0.000 2.343 84 V HA -0.255 3.873 4.120 0.013 0.000 0.247 84 V C 2.718 178.824 176.094 0.019 0.000 1.051 84 V CA 2.004 64.297 62.300 -0.012 0.000 1.036 84 V CB -1.165 30.684 31.823 0.043 0.000 0.654 84 V HN 0.560 nan 8.190 nan 0.000 0.451 85 A N -0.131 122.711 122.820 0.037 0.000 1.908 85 A HA -0.278 4.050 4.320 0.013 0.000 0.218 85 A C 2.192 179.791 177.584 0.026 0.000 1.181 85 A CA 2.146 54.212 52.037 0.049 0.000 0.627 85 A CB -0.508 18.521 19.000 0.049 0.000 0.818 85 A HN 0.571 nan 8.150 nan 0.000 0.445 86 E N -0.012 120.194 120.200 0.011 0.000 2.077 86 E HA -0.155 4.203 4.350 0.013 0.000 0.193 86 E C 2.181 178.792 176.600 0.018 0.000 0.989 86 E CA 2.254 58.661 56.400 0.013 0.000 0.800 86 E CB -0.435 29.272 29.700 0.012 0.000 0.746 86 E HN 0.719 nan 8.360 nan 0.000 0.452 87 T N -1.424 113.137 114.554 0.011 0.000 2.777 87 T HA -0.147 4.211 4.350 0.013 0.000 0.266 87 T C 1.803 176.521 174.700 0.030 0.000 1.040 87 T CA 0.993 63.103 62.100 0.016 0.000 1.141 87 T CB -0.296 68.569 68.868 -0.006 0.000 0.868 87 T HN 0.046 nan 8.240 nan 0.000 0.444 88 Q N 1.264 121.086 119.800 0.035 0.000 2.084 88 Q HA -0.050 4.297 4.340 0.013 0.000 0.202 88 Q C 2.348 178.381 176.000 0.055 0.000 0.978 88 Q CA 1.475 57.324 55.803 0.076 0.000 0.844 88 Q CB -0.418 28.390 28.738 0.118 0.000 0.898 88 Q HN 0.678 nan 8.270 nan 0.000 0.426 89 K N 0.794 121.207 120.400 0.023 0.000 2.103 89 K HA -0.123 4.205 4.320 0.013 0.000 0.207 89 K C 1.066 177.679 176.600 0.022 0.000 1.048 89 K CA 1.121 57.411 56.287 0.006 0.000 0.930 89 K CB 0.086 32.589 32.500 0.005 0.000 0.716 89 K HN 0.104 nan 8.250 nan 0.000 0.444 90 N N 0.255 118.974 118.700 0.032 0.000 2.515 90 N HA -0.001 4.746 4.740 0.013 0.000 0.191 90 N C 0.436 175.975 175.510 0.049 0.000 1.182 90 N CA 1.041 54.112 53.050 0.035 0.000 0.879 90 N CB 0.561 39.067 38.487 0.031 0.000 0.984 90 N HN 0.475 nan 8.380 nan 0.000 0.453 91 G N 1.129 109.971 108.800 0.070 0.000 2.198 91 G HA2 -0.279 3.689 3.960 0.013 0.000 0.257 91 G HA3 -0.279 3.689 3.960 0.013 0.000 0.257 91 G C 0.234 175.191 174.900 0.096 0.000 1.042 91 G CA 0.884 46.044 45.100 0.099 0.000 0.791 91 G HN 0.510 nan 8.290 nan 0.000 0.502 92 T N -1.959 112.644 114.554 0.082 0.000 2.918 92 T HA 0.742 5.100 4.350 0.013 0.000 0.286 92 T C 0.320 175.054 174.700 0.057 0.000 1.026 92 T CA -1.077 61.062 62.100 0.065 0.000 1.031 92 T CB 2.151 71.041 68.868 0.036 0.000 1.046 92 T HN 0.491 nan 8.240 nan 0.000 0.479 93 I N 3.385 123.985 120.570 0.050 0.000 2.337 93 I HA 0.232 4.410 4.170 0.013 0.000 0.291 93 I C 0.973 177.081 176.117 -0.014 0.000 1.046 93 I CA -0.535 60.788 61.300 0.038 0.000 1.324 93 I CB 1.009 39.079 38.000 0.116 0.000 1.409 93 I HN 0.841 nan 8.210 nan 0.000 0.494 94 S N 6.038 121.706 115.700 -0.053 0.000 2.545 94 S HA 0.529 5.007 4.470 0.013 0.000 0.275 94 S C -0.380 174.206 174.600 -0.023 0.000 1.299 94 S CA -0.724 57.445 58.200 -0.052 0.000 1.048 94 S CB 1.627 64.785 63.200 -0.071 0.000 0.938 94 S HN 0.349 nan 8.310 nan 0.000 0.496 95 V N 3.813 123.718 119.914 -0.015 0.000 2.357 95 V HA 0.294 4.421 4.120 0.013 0.000 0.281 95 V C -0.443 175.656 176.094 0.009 0.000 1.015 95 V CA -0.752 61.557 62.300 0.015 0.000 0.827 95 V CB 1.327 33.157 31.823 0.011 0.000 1.018 95 V HN 0.857 nan 8.190 nan 0.000 0.432 96 V N 6.448 126.376 119.914 0.023 0.000 2.432 96 V HA 0.376 4.504 4.120 0.013 0.000 0.275 96 V C 0.129 176.247 176.094 0.040 0.000 1.043 96 V CA -0.331 61.993 62.300 0.041 0.000 0.925 96 V CB 1.508 33.376 31.823 0.075 0.000 0.985 96 V HN 0.611 nan 8.190 nan 0.000 0.466 97 L N 5.167 126.417 121.223 0.046 0.000 2.255 97 L HA 0.508 4.856 4.340 0.013 0.000 0.289 97 L C 1.040 177.951 176.870 0.069 0.000 1.046 97 L CA -0.244 54.622 54.840 0.043 0.000 0.816 97 L CB 0.980 43.062 42.059 0.037 0.000 1.197 97 L HN 0.758 nan 8.230 nan 0.000 0.427 98 G N 2.246 111.077 108.800 0.052 0.000 2.406 98 G HA2 0.358 4.325 3.960 0.013 0.000 0.251 98 G HA3 0.358 4.325 3.960 0.013 0.000 0.251 98 G C 0.776 175.728 174.900 0.086 0.000 1.271 98 G CA 0.133 45.276 45.100 0.071 0.000 0.859 98 G HN 0.764 nan 8.290 nan 0.000 0.540 99 G N 1.955 110.833 108.800 0.130 0.000 2.050 99 G HA2 0.098 4.066 3.960 0.013 0.000 0.870 99 G HA3 0.098 4.066 3.960 0.013 0.000 0.870 99 G C 0.428 175.393 174.900 0.109 0.000 1.259 99 G CA 0.643 45.819 45.100 0.127 0.000 1.276 99 G HN 1.010 nan 8.290 nan 0.000 0.686 100 D N -3.290 117.192 120.400 0.136 0.000 2.357 100 D HA 0.094 4.742 4.640 0.013 0.000 0.242 100 D C 0.973 177.403 176.300 0.217 0.000 1.153 100 D CA -0.235 53.854 54.000 0.148 0.000 0.918 100 D CB 0.434 41.312 40.800 0.130 0.000 1.181 100 D HN 0.523 nan 8.370 nan 0.000 0.435 101 H N -0.619 118.534 119.070 0.139 0.000 2.560 101 H HA -0.101 4.473 4.556 0.029 0.000 0.283 101 H C 1.630 177.084 175.328 0.210 0.000 1.028 101 H CA 0.606 56.751 56.048 0.161 0.000 1.221 101 H CB 0.380 30.263 29.762 0.201 0.000 1.363 101 H HN 0.519 nan 8.280 nan 0.000 0.594 102 S N -0.273 115.615 115.700 0.313 0.000 2.447 102 S HA -0.135 4.343 4.470 0.013 0.000 0.233 102 S C 1.875 176.599 174.600 0.207 0.000 1.006 102 S CA 0.568 58.908 58.200 0.234 0.000 0.957 102 S CB -0.068 63.264 63.200 0.220 0.000 0.773 102 S HN 0.313 nan 8.310 nan 0.000 0.507 103 M N 1.491 121.218 119.600 0.211 0.000 2.630 103 M HA 0.261 4.749 4.480 0.013 0.000 0.254 103 M C 2.252 178.672 176.300 0.201 0.000 1.092 103 M CA 0.615 55.996 55.300 0.135 0.000 1.087 103 M CB -1.784 30.880 32.600 0.107 0.000 1.453 103 M HN 0.575 nan 8.290 nan 0.000 0.509 104 A N 0.265 123.261 122.820 0.294 0.000 2.066 104 A HA -0.052 4.275 4.320 0.013 0.000 0.218 104 A C 2.222 179.965 177.584 0.266 0.000 1.157 104 A CA 0.759 52.984 52.037 0.314 0.000 0.670 104 A CB -0.622 18.612 19.000 0.391 0.000 0.804 104 A HN 0.440 nan 8.150 nan 0.000 0.453 105 I N -0.358 120.359 120.570 0.245 0.000 2.127 105 I HA -0.235 3.943 4.170 0.013 0.000 0.241 105 I C 2.692 178.977 176.117 0.280 0.000 1.075 105 I CA 1.438 62.876 61.300 0.231 0.000 1.334 105 I CB -0.599 37.524 38.000 0.205 0.000 1.040 105 I HN 0.398 nan 8.210 nan 0.000 0.405 106 G N -0.791 108.177 108.800 0.281 0.000 2.403 106 G HA2 -0.227 3.741 3.960 0.013 0.000 0.216 106 G HA3 -0.227 3.741 3.960 0.013 0.000 0.216 106 G C 1.758 176.784 174.900 0.211 0.000 1.154 106 G CA 0.877 46.147 45.100 0.284 0.000 0.784 106 G HN 0.365 nan 8.290 nan 0.000 0.538 107 S N 0.147 115.964 115.700 0.196 0.000 2.356 107 S HA -0.028 4.449 4.470 0.013 0.000 0.223 107 S C 2.380 177.107 174.600 0.213 0.000 1.032 107 S CA 1.021 59.352 58.200 0.218 0.000 1.005 107 S CB -0.252 63.114 63.200 0.278 0.000 0.867 107 S HN 0.343 nan 8.310 nan 0.000 0.449 108 I N 0.808 121.437 120.570 0.098 0.000 2.353 108 I HA -0.081 4.096 4.170 0.013 0.000 0.248 108 I C 2.552 178.727 176.117 0.095 0.000 1.119 108 I CA 0.801 62.067 61.300 -0.057 0.000 1.417 108 I CB -0.426 37.498 38.000 -0.127 0.000 1.078 108 I HN 0.275 nan 8.210 nan 0.000 0.421 109 S N 0.967 116.765 115.700 0.162 0.000 2.356 109 S HA -0.138 4.339 4.470 0.013 0.000 0.223 109 S C 2.138 176.865 174.600 0.212 0.000 1.032 109 S CA 1.544 59.861 58.200 0.196 0.000 1.005 109 S CB -0.751 62.628 63.200 0.298 0.000 0.867 109 S HN 0.628 nan 8.310 nan 0.000 0.449 110 G N 0.331 109.265 108.800 0.223 0.000 2.418 110 G HA2 -0.253 3.715 3.960 0.013 0.000 0.217 110 G HA3 -0.253 3.715 3.960 0.013 0.000 0.217 110 G C 1.146 176.178 174.900 0.221 0.000 1.158 110 G CA 1.047 46.258 45.100 0.185 0.000 0.771 110 G HN 0.662 nan 8.290 nan 0.000 0.545 111 H N 0.537 119.688 119.070 0.134 0.000 2.353 111 H HA 0.013 4.575 4.556 0.010 0.000 0.300 111 H C 2.787 178.206 175.328 0.153 0.000 1.090 111 H CA 0.885 57.037 56.048 0.174 0.000 1.327 111 H CB 0.100 30.004 29.762 0.237 0.000 1.383 111 H HN 0.355 nan 8.280 nan 0.000 0.508 112 A N 0.930 123.854 122.820 0.173 0.000 2.067 112 A HA -0.128 4.200 4.320 0.013 0.000 0.219 112 A C 2.327 179.958 177.584 0.078 0.000 1.158 112 A CA 0.970 53.048 52.037 0.068 0.000 0.661 112 A CB -0.353 18.671 19.000 0.040 0.000 0.801 112 A HN 0.452 nan 8.150 nan 0.000 0.452 113 R N -0.893 119.668 120.500 0.102 0.000 2.115 113 R HA -0.052 4.295 4.340 0.013 0.000 0.230 113 R C 1.673 177.987 176.300 0.024 0.000 1.111 113 R CA 1.470 57.611 56.100 0.069 0.000 0.976 113 R CB -0.214 30.135 30.300 0.083 0.000 0.870 113 R HN 0.436 nan 8.270 nan 0.000 0.445 114 V N -1.145 118.776 119.914 0.011 0.000 2.795 114 V HA -0.038 4.089 4.120 0.013 0.000 0.243 114 V C 0.147 176.057 176.094 -0.306 0.000 1.069 114 V CA 0.954 63.164 62.300 -0.150 0.000 1.089 114 V CB -0.092 31.620 31.823 -0.185 0.000 0.756 114 V HN 0.269 nan 8.190 nan 0.000 0.471 115 H N 0.967 120.089 119.070 0.087 0.000 2.423 115 H HA 0.262 4.825 4.556 0.011 0.000 0.237 115 H C -1.848 173.459 175.328 -0.035 0.000 1.391 115 H CA -1.549 54.512 56.048 0.022 0.000 1.453 115 H CB 1.123 30.891 29.762 0.009 0.000 1.484 115 H HN 0.152 nan 8.280 nan 0.000 0.505 116 P HA -0.159 nan 4.420 nan 0.000 0.225 116 P C 0.493 177.806 177.300 0.021 0.000 1.148 116 P CA 1.069 64.189 63.100 0.032 0.000 0.779 116 P CB 0.474 32.188 31.700 0.025 0.000 0.780 117 D N -0.310 120.112 120.400 0.036 0.000 2.358 117 D HA 0.048 4.695 4.640 0.013 0.000 0.224 117 D C 0.856 177.155 176.300 -0.002 0.000 1.123 117 D CA -0.449 53.560 54.000 0.016 0.000 0.833 117 D CB -0.939 39.875 40.800 0.023 0.000 0.946 117 D HN 0.116 nan 8.370 nan 0.000 0.505 118 L N -0.767 120.440 121.223 -0.026 0.000 2.473 118 L HA 0.590 4.938 4.340 0.013 0.000 0.268 118 L C -0.001 176.860 176.870 -0.015 0.000 1.215 118 L CA -1.061 53.740 54.840 -0.064 0.000 0.823 118 L CB 0.225 42.157 42.059 -0.213 0.000 1.099 118 L HN -0.000 nan 8.230 nan 0.000 0.483 119 A N 2.256 125.091 122.820 0.024 0.000 2.342 119 A HA 0.789 5.116 4.320 0.013 0.000 0.323 119 A C -0.667 176.993 177.584 0.126 0.000 1.125 119 A CA -0.655 51.425 52.037 0.071 0.000 0.785 119 A CB 1.406 20.460 19.000 0.090 0.000 1.221 119 A HN 0.650 nan 8.150 nan 0.000 0.463 120 V N 3.225 123.220 119.914 0.135 0.000 2.435 120 V HA 0.412 4.540 4.120 0.013 0.000 0.290 120 V C -0.289 175.921 176.094 0.195 0.000 1.030 120 V CA -0.184 62.236 62.300 0.200 0.000 0.881 120 V CB 1.335 33.272 31.823 0.190 0.000 0.983 120 V HN 0.718 nan 8.190 nan 0.000 0.445 121 I N 4.436 125.141 120.570 0.226 0.000 2.382 121 I HA 0.303 4.481 4.170 0.013 0.000 0.285 121 I C -0.824 175.425 176.117 0.221 0.000 1.007 121 I CA -0.225 61.187 61.300 0.186 0.000 1.142 121 I CB 1.287 39.376 38.000 0.149 0.000 1.289 121 I HN 0.650 nan 8.210 nan 0.000 0.453 122 W N 8.285 129.584 121.300 -0.001 0.000 2.278 122 W HA 0.481 5.135 4.660 -0.010 0.000 0.317 122 W C -1.444 175.109 176.519 0.057 0.000 1.030 122 W CA -0.544 56.829 57.345 0.046 0.000 1.334 122 W CB 1.479 30.910 29.460 -0.049 0.000 1.215 122 W HN 0.087 nan 8.180 nan 0.000 0.405 123 V N 7.090 126.937 119.914 -0.112 0.000 2.364 123 V HA 0.320 4.448 4.120 0.013 0.000 0.272 123 V C -0.079 175.908 176.094 -0.177 0.000 1.036 123 V CA 0.132 62.252 62.300 -0.301 0.000 0.880 123 V CB 1.124 32.303 31.823 -1.074 0.000 0.991 123 V HN 0.456 nan 8.190 nan 0.000 0.460 124 D N 2.944 123.392 120.400 0.080 0.000 2.683 124 D HA 0.418 5.065 4.640 0.013 0.000 0.246 124 D C 0.355 176.709 176.300 0.090 0.000 1.238 124 D CA 0.013 54.126 54.000 0.187 0.000 0.759 124 D CB 2.441 43.569 40.800 0.546 0.000 1.349 124 D HN 0.412 nan 8.370 nan 0.000 0.426 125 A N 1.238 124.026 122.820 -0.052 0.000 2.123 125 A HA 0.115 4.443 4.320 0.013 0.000 0.214 125 A C 0.310 177.620 177.584 -0.456 0.000 1.152 125 A CA 1.054 52.914 52.037 -0.294 0.000 0.728 125 A CB -0.297 18.428 19.000 -0.460 0.000 0.814 125 A HN 0.536 nan 8.150 nan 0.000 0.464 126 H N -2.357 116.784 119.070 0.118 0.000 2.670 126 H HA 0.422 5.000 4.556 0.036 0.000 0.361 126 H C 1.278 176.605 175.328 -0.000 0.000 1.169 126 H CA 0.086 56.167 56.048 0.055 0.000 1.198 126 H CB 1.308 31.136 29.762 0.110 0.000 1.700 126 H HN 0.122 nan 8.280 nan 0.000 0.542 127 T N -2.694 111.794 114.554 -0.110 0.000 3.054 127 T HA -0.032 4.325 4.350 0.013 0.000 0.259 127 T C 0.185 174.768 174.700 -0.195 0.000 1.092 127 T CA 0.358 62.162 62.100 -0.493 0.000 1.121 127 T CB -0.170 68.317 68.868 -0.635 0.000 0.912 127 T HN 0.669 nan 8.240 nan 0.000 0.489 128 D N 0.364 120.759 120.400 -0.008 0.000 2.701 128 D HA -0.145 4.503 4.640 0.013 0.000 0.235 128 D C 0.057 176.295 176.300 -0.104 0.000 1.155 128 D CA 0.363 54.369 54.000 0.010 0.000 0.649 128 D CB -1.562 39.331 40.800 0.154 0.000 1.050 128 D HN 0.583 nan 8.370 nan 0.000 0.425 129 I N -0.788 119.716 120.570 -0.110 0.000 3.947 129 I HA 0.016 4.194 4.170 0.013 0.000 0.327 129 I C 0.409 176.464 176.117 -0.104 0.000 1.519 129 I CA -0.302 60.929 61.300 -0.115 0.000 1.122 129 I CB 0.166 38.103 38.000 -0.104 0.000 1.146 129 I HN -0.089 nan 8.210 nan 0.000 0.442 130 N N 1.866 120.512 118.700 -0.089 0.000 2.453 130 N HA 0.082 4.829 4.740 0.013 0.000 0.253 130 N C 0.165 175.568 175.510 -0.178 0.000 1.252 130 N CA 0.626 53.617 53.050 -0.098 0.000 0.917 130 N CB 0.998 39.443 38.487 -0.070 0.000 1.117 130 N HN 0.251 nan 8.380 nan 0.000 0.442 131 T N -1.573 112.846 114.554 -0.225 0.000 2.948 131 T HA 0.391 4.749 4.350 0.013 0.000 0.285 131 T C -1.989 172.501 174.700 -0.350 0.000 1.019 131 T CA -1.793 60.027 62.100 -0.466 0.000 1.013 131 T CB 1.846 70.472 68.868 -0.403 0.000 1.117 131 T HN 0.117 nan 8.240 nan 0.000 0.533 132 P HA 0.055 nan 4.420 nan 0.000 0.223 132 P C 1.128 178.382 177.300 -0.077 0.000 1.144 132 P CA 0.854 63.858 63.100 -0.161 0.000 0.783 132 P CB -0.034 31.636 31.700 -0.050 0.000 0.771 133 L N -2.162 119.014 121.223 -0.077 0.000 2.463 133 L HA 0.060 4.407 4.340 0.013 0.000 0.219 133 L C 2.111 178.953 176.870 -0.047 0.000 1.088 133 L CA 1.404 56.223 54.840 -0.035 0.000 0.849 133 L CB -0.860 41.206 42.059 0.011 0.000 1.012 133 L HN 0.088 nan 8.230 nan 0.000 0.468 134 T N -5.091 109.425 114.554 -0.063 0.000 3.037 134 T HA -0.023 4.334 4.350 0.013 0.000 0.252 134 T C 1.121 175.791 174.700 -0.051 0.000 1.073 134 T CA 0.067 62.136 62.100 -0.052 0.000 1.091 134 T CB -0.171 68.671 68.868 -0.043 0.000 0.935 134 T HN 0.047 nan 8.240 nan 0.000 0.488 135 T N 1.539 116.057 114.554 -0.060 0.000 2.940 135 T HA 0.183 4.540 4.350 0.013 0.000 0.309 135 T C 0.945 175.624 174.700 -0.036 0.000 1.056 135 T CA 0.065 62.138 62.100 -0.046 0.000 1.137 135 T CB 0.449 69.292 68.868 -0.043 0.000 0.976 135 T HN 0.290 nan 8.240 nan 0.000 0.547 136 S N 2.017 117.700 115.700 -0.029 0.000 2.511 136 S HA 0.066 4.543 4.470 0.013 0.000 0.214 136 S C 2.006 176.594 174.600 -0.020 0.000 0.997 136 S CA 0.269 58.454 58.200 -0.025 0.000 0.908 136 S CB 0.288 63.474 63.200 -0.023 0.000 0.803 136 S HN 0.870 nan 8.310 nan 0.000 0.504 137 S N 0.197 115.887 115.700 -0.017 0.000 2.599 137 S HA 0.449 4.927 4.470 0.013 0.000 0.236 137 S C 1.617 176.216 174.600 -0.002 0.000 1.077 137 S CA 0.711 58.904 58.200 -0.010 0.000 0.906 137 S CB 0.025 63.218 63.200 -0.012 0.000 0.804 137 S HN 0.688 nan 8.310 nan 0.000 0.497 138 G N 1.921 110.720 108.800 -0.000 0.000 2.176 138 G HA2 -0.212 3.756 3.960 0.013 0.000 0.253 138 G HA3 -0.212 3.756 3.960 0.013 0.000 0.253 138 G C -0.364 174.555 174.900 0.031 0.000 0.979 138 G CA -0.061 45.049 45.100 0.017 0.000 0.641 138 G HN 0.521 nan 8.290 nan 0.000 0.530 139 N N 0.681 119.393 118.700 0.020 0.000 2.452 139 N HA 0.333 5.081 4.740 0.013 0.000 0.266 139 N C 1.610 177.144 175.510 0.041 0.000 1.175 139 N CA -0.083 52.985 53.050 0.030 0.000 0.945 139 N CB 1.127 39.623 38.487 0.015 0.000 1.063 139 N HN 0.251 nan 8.380 nan 0.000 0.472 140 L N 1.419 122.679 121.223 0.062 0.000 2.275 140 L HA -0.094 4.254 4.340 0.013 0.000 0.215 140 L C 2.086 179.003 176.870 0.078 0.000 1.119 140 L CA 0.623 55.496 54.840 0.054 0.000 0.790 140 L CB -0.166 41.930 42.059 0.061 0.000 0.919 140 L HN 0.583 nan 8.230 nan 0.000 0.443 141 A N -0.095 122.786 122.820 0.102 0.000 2.121 141 A HA -0.046 4.281 4.320 0.013 0.000 0.218 141 A C 2.016 179.680 177.584 0.133 0.000 1.154 141 A CA 1.401 53.525 52.037 0.146 0.000 0.679 141 A CB -0.625 18.457 19.000 0.137 0.000 0.795 141 A HN 0.424 nan 8.150 nan 0.000 0.458 142 G N -1.662 107.181 108.800 0.071 0.000 3.393 142 G HA2 0.333 4.301 3.960 0.013 0.000 0.255 142 G HA3 0.333 4.301 3.960 0.013 0.000 0.255 142 G C 0.760 175.674 174.900 0.024 0.000 1.097 142 G CA 0.114 45.238 45.100 0.041 0.000 0.780 142 G HN 0.563 nan 8.290 nan 0.000 0.540 143 Q N -0.556 119.273 119.800 0.049 0.000 2.140 143 Q HA 0.090 4.438 4.340 0.013 0.000 0.227 143 Q C -1.393 174.687 176.000 0.133 0.000 0.798 143 Q CA -0.829 55.004 55.803 0.051 0.000 0.987 143 Q CB 1.011 29.802 28.738 0.089 0.000 1.161 143 Q HN 0.206 nan 8.270 nan 0.000 0.480 144 P HA -0.221 nan 4.420 nan 0.000 0.215 144 P C 1.424 178.784 177.300 0.099 0.000 1.163 144 P CA 1.327 64.515 63.100 0.147 0.000 0.894 144 P CB 0.090 31.931 31.700 0.236 0.000 0.791 145 V N -0.289 119.560 119.914 -0.109 0.000 2.594 145 V HA -0.236 3.891 4.120 0.013 0.000 0.253 145 V C 2.443 178.498 176.094 -0.065 0.000 1.069 145 V CA 2.023 64.206 62.300 -0.195 0.000 1.082 145 V CB -1.819 29.759 31.823 -0.407 0.000 0.680 145 V HN 0.124 nan 8.190 nan 0.000 0.469 146 A N -0.632 122.159 122.820 -0.048 0.000 1.969 146 A HA -0.111 4.216 4.320 0.013 0.000 0.218 146 A C 1.915 179.456 177.584 -0.071 0.000 1.169 146 A CA 1.462 53.428 52.037 -0.118 0.000 0.635 146 A CB -0.575 18.219 19.000 -0.343 0.000 0.810 146 A HN 0.499 nan 8.150 nan 0.000 0.445 147 F N -0.611 119.309 119.950 -0.051 0.000 2.615 147 F HA 0.173 4.671 4.527 -0.048 0.000 0.297 147 F C 1.755 177.561 175.800 0.011 0.000 1.124 147 F CA 0.596 58.612 58.000 0.026 0.000 1.451 147 F CB -0.007 38.955 39.000 -0.064 0.000 1.103 147 F HN 0.088 nan 8.300 nan 0.000 0.569 148 L N -0.875 120.437 121.223 0.148 0.000 2.408 148 L HA 0.115 4.462 4.340 0.013 0.000 0.215 148 L C 0.480 177.365 176.870 0.024 0.000 1.081 148 L CA 0.163 55.048 54.840 0.075 0.000 0.840 148 L CB -0.035 42.061 42.059 0.061 0.000 1.002 148 L HN -0.093 nan 8.230 nan 0.000 0.468 149 L N 0.661 121.889 121.223 0.007 0.000 2.319 149 L HA 0.113 4.461 4.340 0.013 0.000 0.280 149 L C 1.209 178.070 176.870 -0.015 0.000 1.099 149 L CA -0.095 54.738 54.840 -0.012 0.000 0.828 149 L CB 1.262 43.306 42.059 -0.025 0.000 1.150 149 L HN 0.080 nan 8.230 nan 0.000 0.442 150 K N 1.829 122.216 120.400 -0.022 0.000 2.063 150 K HA -0.193 4.134 4.320 0.013 0.000 0.208 150 K C 1.419 177.994 176.600 -0.041 0.000 1.048 150 K CA 1.476 57.742 56.287 -0.034 0.000 0.928 150 K CB 0.097 32.580 32.500 -0.029 0.000 0.713 150 K HN 0.524 nan 8.250 nan 0.000 0.442 151 E N 0.552 120.732 120.200 -0.033 0.000 2.331 151 E HA -0.147 4.211 4.350 0.013 0.000 0.199 151 E C 1.091 177.670 176.600 -0.035 0.000 1.008 151 E CA 0.821 57.200 56.400 -0.035 0.000 0.843 151 E CB 0.009 29.689 29.700 -0.032 0.000 0.761 151 E HN 0.135 nan 8.360 nan 0.000 0.507 152 L N 0.056 121.264 121.223 -0.024 0.000 2.640 152 L HA 0.130 4.477 4.340 0.013 0.000 0.230 152 L C 0.753 177.561 176.870 -0.103 0.000 1.123 152 L CA 0.120 54.962 54.840 0.002 0.000 0.900 152 L CB -0.098 42.020 42.059 0.098 0.000 1.146 152 L HN -0.118 nan 8.230 nan 0.000 0.484 153 K N 0.733 121.043 120.400 -0.150 0.000 2.484 153 K HA 0.194 4.522 4.320 0.013 0.000 0.280 153 K C 1.268 177.689 176.600 -0.299 0.000 1.013 153 K CA 0.990 57.118 56.287 -0.265 0.000 1.029 153 K CB 0.097 32.496 32.500 -0.169 0.000 0.902 153 K HN 0.271 nan 8.250 nan 0.000 0.481 154 G N 3.499 112.028 108.800 -0.452 0.000 2.189 154 G HA2 -0.255 3.712 3.960 0.013 0.000 0.267 154 G HA3 -0.255 3.712 3.960 0.013 0.000 0.267 154 G C 0.648 175.378 174.900 -0.283 0.000 0.975 154 G CA 0.380 45.277 45.100 -0.337 0.000 0.644 154 G HN 0.651 nan 8.290 nan 0.000 0.537 155 K N -0.539 119.670 120.400 -0.318 0.000 2.426 155 K HA 0.317 4.645 4.320 0.013 0.000 0.193 155 K C 0.549 177.179 176.600 0.050 0.000 1.028 155 K CA 0.805 57.048 56.287 -0.074 0.000 1.047 155 K CB -0.112 32.420 32.500 0.053 0.000 0.821 155 K HN 0.792 nan 8.250 nan 0.000 0.513 156 F N -0.486 119.405 119.950 -0.098 0.000 2.654 156 F HA 0.511 5.080 4.527 0.070 0.000 0.308 156 F C -2.860 172.911 175.800 -0.047 0.000 1.108 156 F CA -2.951 55.001 58.000 -0.080 0.000 0.957 156 F CB 0.276 39.194 39.000 -0.136 0.000 1.309 156 F HN -0.262 nan 8.300 nan 0.000 0.446 157 P HA 0.062 nan 4.420 nan 0.000 0.268 157 P C -0.849 176.556 177.300 0.175 0.000 1.208 157 P CA -0.075 63.140 63.100 0.192 0.000 0.777 157 P CB 0.727 32.645 31.700 0.363 0.000 0.875 158 D N 0.964 121.385 120.400 0.034 0.000 2.401 158 D HA 0.101 4.748 4.640 0.013 0.000 0.254 158 D C 0.118 176.294 176.300 -0.206 0.000 1.192 158 D CA 0.163 54.137 54.000 -0.044 0.000 0.885 158 D CB 0.542 41.309 40.800 -0.054 0.000 1.147 158 D HN 0.024 nan 8.370 nan 0.000 0.478 159 V N 5.052 124.899 119.914 -0.111 0.000 2.498 159 V HA 0.174 4.301 4.120 0.013 0.000 0.279 159 V C -1.944 174.105 176.094 -0.076 0.000 1.048 159 V CA -1.663 60.446 62.300 -0.319 0.000 0.967 159 V CB 1.155 33.027 31.823 0.081 0.000 0.988 159 V HN 0.359 nan 8.190 nan 0.000 0.473 160 P HA 0.201 nan 4.420 nan 0.000 0.261 160 P C 0.927 178.320 177.300 0.155 0.000 1.183 160 P CA 1.444 64.528 63.100 -0.026 0.000 0.761 160 P CB 0.460 32.137 31.700 -0.038 0.000 0.785 161 G N 1.839 110.701 108.800 0.104 0.000 2.194 161 G HA2 -0.283 3.685 3.960 0.013 0.000 0.236 161 G HA3 -0.283 3.685 3.960 0.013 0.000 0.236 161 G C 0.384 175.226 174.900 -0.097 0.000 0.987 161 G CA -0.362 44.735 45.100 -0.004 0.000 0.635 161 G HN 0.453 nan 8.290 nan 0.000 0.520 162 F N 1.650 121.660 119.950 0.099 0.000 2.683 162 F HA 0.273 4.819 4.527 0.032 0.000 0.306 162 F C 2.159 177.824 175.800 -0.225 0.000 1.102 162 F CA 0.666 58.608 58.000 -0.096 0.000 1.244 162 F CB 0.675 39.683 39.000 0.014 0.000 1.029 162 F HN 0.221 nan 8.300 nan 0.000 0.545 163 S N 0.391 116.145 115.700 0.090 0.000 2.469 163 S HA -0.189 4.288 4.470 0.013 0.000 0.238 163 S C 1.775 176.395 174.600 0.034 0.000 0.998 163 S CA 0.789 59.018 58.200 0.050 0.000 0.957 163 S CB -0.868 62.380 63.200 0.079 0.000 0.764 163 S HN 0.687 nan 8.310 nan 0.000 0.514 164 W N 1.793 123.126 121.300 0.055 0.000 2.800 164 W HA 0.329 4.996 4.660 0.011 0.000 0.249 164 W C -0.354 176.206 176.519 0.068 0.000 1.294 164 W CA -0.441 56.926 57.345 0.037 0.000 1.402 164 W CB -0.937 28.522 29.460 -0.002 0.000 1.126 164 W HN -0.013 nan 8.180 nan 0.000 0.652 165 V N 3.080 122.523 119.914 -0.784 0.000 2.555 165 V HA 0.199 4.326 4.120 0.013 0.000 0.286 165 V C 0.206 176.166 176.094 -0.225 0.000 1.044 165 V CA 0.524 62.398 62.300 -0.710 0.000 1.026 165 V CB 1.083 32.490 31.823 -0.693 0.000 0.981 165 V HN -0.051 nan 8.190 nan 0.000 0.480 166 T N 6.671 121.154 114.554 -0.118 0.000 2.847 166 T HA 0.361 4.719 4.350 0.013 0.000 0.291 166 T C -2.556 172.127 174.700 -0.029 0.000 0.998 166 T CA -1.109 60.964 62.100 -0.045 0.000 0.967 166 T CB 1.494 70.363 68.868 0.002 0.000 0.954 166 T HN 0.454 nan 8.240 nan 0.000 0.441 167 P HA 0.047 nan 4.420 nan 0.000 0.255 167 P C 0.353 177.652 177.300 -0.001 0.000 1.161 167 P CA 0.153 63.245 63.100 -0.012 0.000 0.768 167 P CB 0.359 32.041 31.700 -0.030 0.000 0.746 168 A N 5.589 128.416 122.820 0.013 0.000 1.878 168 A HA 0.041 4.369 4.320 0.013 0.000 0.213 168 A C 1.073 178.660 177.584 0.004 0.000 1.192 168 A CA 1.112 53.159 52.037 0.016 0.000 0.619 168 A CB -0.447 18.572 19.000 0.031 0.000 0.837 168 A HN 0.609 nan 8.150 nan 0.000 0.446 169 I N -2.059 118.510 120.570 -0.001 0.000 2.957 169 I HA 0.626 4.804 4.170 0.013 0.000 0.310 169 I C -0.156 175.954 176.117 -0.012 0.000 1.063 169 I CA -0.818 60.478 61.300 -0.007 0.000 1.033 169 I CB 1.190 39.185 38.000 -0.008 0.000 1.230 169 I HN 0.159 nan 8.210 nan 0.000 0.447 170 S N 2.527 118.220 115.700 -0.012 0.000 2.617 170 S HA 0.633 5.111 4.470 0.013 0.000 0.283 170 S C 1.210 175.804 174.600 -0.009 0.000 1.189 170 S CA -0.020 58.172 58.200 -0.013 0.000 1.036 170 S CB 1.524 64.716 63.200 -0.013 0.000 1.014 170 S HN 1.146 nan 8.310 nan 0.000 0.522 171 A N 2.121 124.935 122.820 -0.010 0.000 2.093 171 A HA -0.102 4.226 4.320 0.013 0.000 0.222 171 A C 1.904 179.511 177.584 0.037 0.000 1.162 171 A CA 1.799 53.835 52.037 -0.002 0.000 0.655 171 A CB -0.764 18.233 19.000 -0.006 0.000 0.805 171 A HN 0.770 nan 8.150 nan 0.000 0.461 172 K N 0.073 120.499 120.400 0.044 0.000 2.459 172 K HA 0.027 4.355 4.320 0.013 0.000 0.193 172 K C 0.239 176.897 176.600 0.096 0.000 1.030 172 K CA 0.706 57.048 56.287 0.091 0.000 1.026 172 K CB 0.137 32.649 32.500 0.020 0.000 0.809 172 K HN 0.436 nan 8.250 nan 0.000 0.504 173 D N -0.208 120.227 120.400 0.059 0.000 2.388 173 D HA 0.103 4.751 4.640 0.013 0.000 0.221 173 D C -0.203 176.147 176.300 0.084 0.000 1.133 173 D CA 0.085 54.120 54.000 0.057 0.000 0.831 173 D CB 0.549 41.359 40.800 0.016 0.000 0.962 173 D HN 0.188 nan 8.370 nan 0.000 0.502 174 I N 0.288 120.908 120.570 0.083 0.000 2.689 174 I HA 0.341 4.519 4.170 0.013 0.000 0.299 174 I C -1.558 174.563 176.117 0.007 0.000 1.059 174 I CA -0.812 60.491 61.300 0.004 0.000 1.055 174 I CB 2.468 40.367 38.000 -0.169 0.000 1.243 174 I HN -0.406 nan 8.210 nan 0.000 0.425 175 V N 6.904 126.817 119.914 -0.002 0.000 2.569 175 V HA 0.376 4.504 4.120 0.013 0.000 0.301 175 V C -1.189 174.953 176.094 0.080 0.000 1.044 175 V CA -0.490 61.838 62.300 0.047 0.000 0.874 175 V CB 1.631 33.550 31.823 0.159 0.000 1.002 175 V HN 0.524 nan 8.190 nan 0.000 0.424 176 Y N 4.821 125.232 120.300 0.185 0.000 2.310 176 Y HA 0.664 5.213 4.550 -0.002 0.000 0.326 176 Y C 0.310 176.360 175.900 0.251 0.000 1.151 176 Y CA -0.583 57.649 58.100 0.220 0.000 1.195 176 Y CB 1.356 39.906 38.460 0.150 0.000 1.210 176 Y HN 0.425 nan 8.280 nan 0.000 0.483 177 I N 1.666 122.458 120.570 0.371 0.000 2.512 177 I HA 0.459 4.637 4.170 0.013 0.000 0.287 177 I C 0.434 176.639 176.117 0.146 0.000 1.069 177 I CA -0.423 61.020 61.300 0.239 0.000 1.056 177 I CB 1.981 40.036 38.000 0.091 0.000 1.229 177 I HN 0.815 nan 8.210 nan 0.000 0.429 178 G N 5.176 114.057 108.800 0.134 0.000 2.192 178 G HA2 -0.167 3.800 3.960 0.013 0.000 0.193 178 G HA3 -0.167 3.800 3.960 0.013 0.000 0.193 178 G C 0.139 175.058 174.900 0.032 0.000 0.999 178 G CA -0.741 44.400 45.100 0.068 0.000 0.659 178 G HN 0.457 nan 8.290 nan 0.000 0.503 179 L N 0.637 121.878 121.223 0.029 0.000 2.578 179 L HA 0.280 4.627 4.340 0.013 0.000 0.279 179 L C 1.722 178.547 176.870 -0.076 0.000 1.227 179 L CA 1.415 56.212 54.840 -0.072 0.000 0.900 179 L CB 0.240 42.205 42.059 -0.156 0.000 1.144 179 L HN 0.612 nan 8.230 nan 0.000 0.496 180 R N 0.190 120.619 120.500 -0.118 0.000 2.371 180 R HA 0.169 4.516 4.340 0.013 0.000 0.261 180 R C -0.656 175.589 176.300 -0.093 0.000 0.768 180 R CA -0.419 55.628 56.100 -0.089 0.000 0.992 180 R CB 0.180 30.445 30.300 -0.058 0.000 1.687 180 R HN 0.497 nan 8.270 nan 0.000 0.463 181 D N 1.444 121.776 120.400 -0.114 0.000 2.586 181 D HA 0.217 4.865 4.640 0.013 0.000 0.254 181 D C -1.347 174.971 176.300 0.029 0.000 1.248 181 D CA -0.282 53.703 54.000 -0.024 0.000 0.843 181 D CB 1.572 42.388 40.800 0.028 0.000 1.332 181 D HN 0.052 nan 8.370 nan 0.000 0.523 182 V N 2.082 121.973 119.914 -0.039 0.000 2.435 182 V HA 0.413 4.541 4.120 0.013 0.000 0.290 182 V C 0.424 176.500 176.094 -0.030 0.000 1.030 182 V CA -0.939 61.331 62.300 -0.050 0.000 0.881 182 V CB 1.716 33.470 31.823 -0.115 0.000 0.983 182 V HN 0.293 nan 8.190 nan 0.000 0.445 183 D N 5.437 125.830 120.400 -0.011 0.000 2.357 183 D HA 0.199 4.846 4.640 0.013 0.000 0.242 183 D C -1.466 174.841 176.300 0.010 0.000 1.153 183 D CA -1.560 52.436 54.000 -0.007 0.000 0.918 183 D CB 1.390 42.185 40.800 -0.009 0.000 1.181 183 D HN 0.235 nan 8.370 nan 0.000 0.435 184 P HA -0.117 nan 4.420 nan 0.000 0.215 184 P C 1.369 178.717 177.300 0.080 0.000 1.157 184 P CA 1.599 64.720 63.100 0.035 0.000 0.874 184 P CB 0.156 31.855 31.700 -0.002 0.000 0.790 185 G N -0.253 108.569 108.800 0.036 0.000 2.422 185 G HA2 -0.257 3.711 3.960 0.013 0.000 0.218 185 G HA3 -0.257 3.711 3.960 0.013 0.000 0.218 185 G C 1.446 176.401 174.900 0.091 0.000 1.146 185 G CA 0.700 45.831 45.100 0.052 0.000 0.769 185 G HN 0.298 nan 8.290 nan 0.000 0.547 186 E N -0.646 119.577 120.200 0.038 0.000 2.072 186 E HA -0.133 4.225 4.350 0.013 0.000 0.191 186 E C 2.160 178.755 176.600 -0.009 0.000 0.985 186 E CA 0.653 57.048 56.400 -0.009 0.000 0.801 186 E CB -0.323 29.345 29.700 -0.054 0.000 0.750 186 E HN 0.563 nan 8.360 nan 0.000 0.452 187 H N -0.143 118.889 119.070 -0.065 0.000 2.353 187 H HA -0.193 4.367 4.556 0.007 0.000 0.300 187 H C 2.087 177.404 175.328 -0.018 0.000 1.090 187 H CA 1.665 57.659 56.048 -0.089 0.000 1.327 187 H CB -0.068 29.649 29.762 -0.074 0.000 1.383 187 H HN 0.222 nan 8.280 nan 0.000 0.508 188 Y N 1.288 121.547 120.300 -0.068 0.000 2.128 188 Y HA -0.217 4.336 4.550 0.004 0.000 0.284 188 Y C 2.543 178.372 175.900 -0.119 0.000 1.154 188 Y CA 1.825 59.870 58.100 -0.091 0.000 1.149 188 Y CB -0.602 37.842 38.460 -0.028 0.000 0.976 188 Y HN 0.139 nan 8.280 nan 0.000 0.505 189 I N 0.580 121.097 120.570 -0.089 0.000 2.142 189 I HA -0.314 3.864 4.170 0.013 0.000 0.240 189 I C 2.514 178.514 176.117 -0.195 0.000 1.078 189 I CA 1.966 63.171 61.300 -0.158 0.000 1.343 189 I CB -0.591 37.385 38.000 -0.039 0.000 1.046 189 I HN 0.387 nan 8.210 nan 0.000 0.405 190 I N -1.232 119.230 120.570 -0.179 0.000 2.361 190 I HA -0.198 3.980 4.170 0.013 0.000 0.251 190 I C 2.273 178.304 176.117 -0.142 0.000 1.133 190 I CA 1.396 62.618 61.300 -0.130 0.000 1.413 190 I CB -0.467 37.439 38.000 -0.158 0.000 1.073 190 I HN 0.089 nan 8.210 nan 0.000 0.424 191 K N 1.317 121.551 120.400 -0.277 0.000 2.044 191 K HA 0.018 4.346 4.320 0.013 0.000 0.204 191 K C 2.176 178.635 176.600 -0.235 0.000 1.049 191 K CA 1.721 57.861 56.287 -0.246 0.000 0.945 191 K CB -0.858 31.428 32.500 -0.357 0.000 0.724 191 K HN 0.335 nan 8.250 nan 0.000 0.440 192 T N 2.049 116.384 114.554 -0.366 0.000 2.788 192 T HA -0.083 4.275 4.350 0.013 0.000 0.268 192 T C 1.572 176.147 174.700 -0.209 0.000 1.044 192 T CA 0.970 62.853 62.100 -0.363 0.000 1.139 192 T CB -0.047 68.436 68.868 -0.642 0.000 0.867 192 T HN -0.042 nan 8.240 nan 0.000 0.454 193 L N 0.316 121.437 121.223 -0.170 0.000 2.591 193 L HA 0.362 4.710 4.340 0.013 0.000 0.228 193 L C 1.764 178.601 176.870 -0.055 0.000 1.133 193 L CA 0.399 55.182 54.840 -0.094 0.000 0.880 193 L CB -0.880 41.137 42.059 -0.071 0.000 1.033 193 L HN 0.397 nan 8.230 nan 0.000 0.450 194 G N 0.512 109.274 108.800 -0.063 0.000 2.273 194 G HA2 -0.303 3.664 3.960 0.013 0.000 0.280 194 G HA3 -0.303 3.664 3.960 0.013 0.000 0.280 194 G C 0.407 175.302 174.900 -0.007 0.000 1.047 194 G CA 0.077 45.155 45.100 -0.037 0.000 0.869 194 G HN 0.322 nan 8.290 nan 0.000 0.502 195 I N -0.295 120.288 120.570 0.021 0.000 2.588 195 I HA 0.199 4.376 4.170 0.013 0.000 0.283 195 I C 0.865 176.989 176.117 0.012 0.000 1.119 195 I CA -0.497 60.840 61.300 0.061 0.000 1.419 195 I CB 0.943 39.024 38.000 0.135 0.000 1.394 195 I HN 0.052 nan 8.210 nan 0.000 0.562 196 K N 7.285 127.599 120.400 -0.143 0.000 2.339 196 K HA 0.263 4.590 4.320 0.013 0.000 0.286 196 K C -1.212 175.239 176.600 -0.249 0.000 1.050 196 K CA 0.111 56.112 56.287 -0.477 0.000 0.956 196 K CB 0.323 32.199 32.500 -1.040 0.000 0.990 196 K HN 0.413 nan 8.250 nan 0.000 0.475 197 Y N 1.166 121.231 120.300 -0.392 0.000 2.597 197 Y HA 0.623 5.186 4.550 0.020 0.000 0.340 197 Y C -1.509 174.067 175.900 -0.541 0.000 1.097 197 Y CA -1.677 56.287 58.100 -0.227 0.000 1.037 197 Y CB 1.006 39.453 38.460 -0.021 0.000 1.305 197 Y HN 0.301 nan 8.280 nan 0.000 0.463 198 F N 2.182 122.260 119.950 0.214 0.000 2.676 198 F HA 0.504 5.037 4.527 0.010 0.000 0.371 198 F C 0.382 176.287 175.800 0.175 0.000 1.141 198 F CA -0.707 57.366 58.000 0.120 0.000 1.133 198 F CB 1.429 40.443 39.000 0.024 0.000 1.376 198 F HN 0.732 nan 8.300 nan 0.000 0.491 199 S N 2.094 117.995 115.700 0.335 0.000 2.626 199 S HA 0.172 4.649 4.470 0.013 0.000 0.257 199 S C 1.488 176.175 174.600 0.145 0.000 1.288 199 S CA -0.737 57.570 58.200 0.179 0.000 0.980 199 S CB 0.720 63.983 63.200 0.106 0.000 0.975 199 S HN 0.490 nan 8.310 nan 0.000 0.577 200 M N 0.760 120.409 119.600 0.082 0.000 2.267 200 M HA -0.070 4.417 4.480 0.013 0.000 0.263 200 M C 2.170 178.513 176.300 0.071 0.000 1.063 200 M CA 1.428 56.770 55.300 0.069 0.000 1.090 200 M CB -2.364 30.261 32.600 0.041 0.000 1.392 200 M HN 0.827 nan 8.290 nan 0.000 0.422 201 T N 0.364 114.962 114.554 0.073 0.000 2.746 201 T HA -0.144 4.214 4.350 0.013 0.000 0.267 201 T C 1.716 176.465 174.700 0.083 0.000 1.039 201 T CA 1.503 63.643 62.100 0.066 0.000 1.142 201 T CB -0.072 68.834 68.868 0.063 0.000 0.866 201 T HN 0.318 nan 8.240 nan 0.000 0.444 202 E N 0.540 120.814 120.200 0.124 0.000 2.107 202 E HA -0.016 4.342 4.350 0.013 0.000 0.191 202 E C 2.307 178.993 176.600 0.144 0.000 0.982 202 E CA 0.380 56.874 56.400 0.157 0.000 0.809 202 E CB -0.492 29.357 29.700 0.248 0.000 0.756 202 E HN 0.251 nan 8.360 nan 0.000 0.459 203 V N 1.561 121.550 119.914 0.124 0.000 2.358 203 V HA -0.238 3.890 4.120 0.013 0.000 0.246 203 V C 1.442 177.556 176.094 0.033 0.000 1.047 203 V CA 1.908 64.244 62.300 0.060 0.000 1.035 203 V CB -0.449 31.405 31.823 0.051 0.000 0.658 203 V HN 0.210 nan 8.190 nan 0.000 0.452 204 D N -0.062 120.363 120.400 0.042 0.000 2.117 204 D HA -0.164 4.483 4.640 0.013 0.000 0.197 204 D C 2.147 178.460 176.300 0.022 0.000 0.987 204 D CA 1.412 55.429 54.000 0.028 0.000 0.829 204 D CB -0.151 40.667 40.800 0.031 0.000 0.961 204 D HN 0.448 nan 8.370 nan 0.000 0.460 205 K N 0.444 120.865 120.400 0.034 0.000 2.001 205 K HA -0.051 4.277 4.320 0.013 0.000 0.208 205 K C 2.147 178.760 176.600 0.021 0.000 1.048 205 K CA 0.780 57.085 56.287 0.029 0.000 0.932 205 K CB -0.067 32.456 32.500 0.039 0.000 0.715 205 K HN 0.091 nan 8.250 nan 0.000 0.437 206 L N -0.094 121.146 121.223 0.028 0.000 2.249 206 L HA 0.184 4.531 4.340 0.013 0.000 0.207 206 L C 0.832 177.686 176.870 -0.027 0.000 1.090 206 L CA 0.329 55.175 54.840 0.009 0.000 0.802 206 L CB -0.179 41.897 42.059 0.028 0.000 0.947 206 L HN 0.539 nan 8.230 nan 0.000 0.453 207 G N 0.143 108.920 108.800 -0.038 0.000 2.719 207 G HA2 -0.224 3.743 3.960 0.013 0.000 0.686 207 G HA3 -0.224 3.743 3.960 0.013 0.000 0.686 207 G C 0.010 174.838 174.900 -0.119 0.000 1.201 207 G CA -0.282 44.771 45.100 -0.078 0.000 0.768 207 G HN -0.002 nan 8.290 nan 0.000 0.629 208 I N 2.213 122.686 120.570 -0.162 0.000 2.454 208 I HA 0.062 4.239 4.170 0.013 0.000 0.254 208 I C 2.523 178.527 176.117 -0.188 0.000 1.156 208 I CA 2.949 64.144 61.300 -0.175 0.000 1.433 208 I CB -0.532 37.367 38.000 -0.168 0.000 1.082 208 I HN 0.915 nan 8.210 nan 0.000 0.432 209 G N -0.039 108.591 108.800 -0.284 0.000 2.433 209 G HA2 -0.342 3.626 3.960 0.013 0.000 0.216 209 G HA3 -0.342 3.626 3.960 0.013 0.000 0.216 209 G C 1.736 176.616 174.900 -0.034 0.000 1.186 209 G CA 1.008 46.023 45.100 -0.142 0.000 0.779 209 G HN 0.325 nan 8.290 nan 0.000 0.543 210 K N 0.270 120.622 120.400 -0.080 0.000 2.148 210 K HA 0.046 4.374 4.320 0.013 0.000 0.204 210 K C 2.487 178.982 176.600 -0.175 0.000 1.050 210 K CA 0.944 57.187 56.287 -0.074 0.000 0.942 210 K CB -0.589 31.884 32.500 -0.044 0.000 0.724 210 K HN 0.166 nan 8.250 nan 0.000 0.446 211 V N 0.771 120.517 119.914 -0.279 0.000 2.287 211 V HA -0.283 3.844 4.120 0.013 0.000 0.248 211 V C 2.309 177.985 176.094 -0.697 0.000 1.053 211 V CA 1.777 63.684 62.300 -0.655 0.000 1.027 211 V CB -0.451 31.033 31.823 -0.564 0.000 0.646 211 V HN 0.353 nan 8.190 nan 0.000 0.447 212 M N -0.719 118.638 119.600 -0.405 0.000 2.175 212 M HA -0.126 4.362 4.480 0.013 0.000 0.264 212 M C 2.115 178.126 176.300 -0.481 0.000 1.063 212 M CA 1.430 56.422 55.300 -0.513 0.000 1.119 212 M CB -1.255 31.195 32.600 -0.250 0.000 1.377 212 M HN 0.461 nan 8.290 nan 0.000 0.415 213 E N 0.550 120.645 120.200 -0.174 0.000 2.038 213 E HA -0.212 4.146 4.350 0.013 0.000 0.195 213 E C 1.833 178.427 176.600 -0.010 0.000 1.000 213 E CA 1.497 57.891 56.400 -0.011 0.000 0.803 213 E CB 0.105 29.818 29.700 0.022 0.000 0.750 213 E HN 0.543 nan 8.360 nan 0.000 0.448 214 E N -0.669 119.492 120.200 -0.066 0.000 2.150 214 E HA -0.119 4.238 4.350 0.013 0.000 0.193 214 E C 2.055 178.726 176.600 0.118 0.000 0.985 214 E CA 1.267 57.707 56.400 0.067 0.000 0.814 214 E CB 0.068 29.870 29.700 0.169 0.000 0.752 214 E HN 0.237 nan 8.360 nan 0.000 0.466 215 T N 0.712 115.190 114.554 -0.127 0.000 2.777 215 T HA -0.114 4.244 4.350 0.013 0.000 0.266 215 T C 1.348 176.115 174.700 0.112 0.000 1.040 215 T CA 0.973 63.048 62.100 -0.042 0.000 1.141 215 T CB -0.191 68.450 68.868 -0.379 0.000 0.868 215 T HN 0.086 nan 8.240 nan 0.000 0.444 216 F N 1.982 121.984 119.950 0.086 0.000 2.259 216 F HA 0.016 4.551 4.527 0.012 0.000 0.298 216 F C 2.831 178.681 175.800 0.084 0.000 1.088 216 F CA 0.531 58.574 58.000 0.071 0.000 1.358 216 F CB -1.226 37.789 39.000 0.026 0.000 1.040 216 F HN 0.199 nan 8.300 nan 0.000 0.505 217 S N -0.843 115.020 115.700 0.272 0.000 2.383 217 S HA -0.253 4.224 4.470 0.013 0.000 0.227 217 S C 2.025 176.740 174.600 0.192 0.000 1.026 217 S CA 0.917 59.231 58.200 0.190 0.000 0.981 217 S CB -1.334 61.959 63.200 0.155 0.000 0.818 217 S HN 0.448 nan 8.310 nan 0.000 0.472 218 Y N 2.135 122.502 120.300 0.112 0.000 2.184 218 Y HA 0.164 4.721 4.550 0.012 0.000 0.290 218 Y C 1.993 177.944 175.900 0.084 0.000 1.129 218 Y CA 1.389 59.542 58.100 0.088 0.000 1.144 218 Y CB -0.279 38.240 38.460 0.099 0.000 0.995 218 Y HN 0.194 nan 8.280 nan 0.000 0.513 219 L N -0.629 120.727 121.223 0.220 0.000 2.209 219 L HA -0.063 4.285 4.340 0.013 0.000 0.207 219 L C 1.567 178.467 176.870 0.050 0.000 1.094 219 L CA 0.762 55.666 54.840 0.108 0.000 0.790 219 L CB -0.154 42.049 42.059 0.241 0.000 0.932 219 L HN 0.240 nan 8.230 nan 0.000 0.447 220 L N -1.452 119.827 121.223 0.093 0.000 2.766 220 L HA 0.258 4.606 4.340 0.013 0.000 0.242 220 L C 2.306 179.186 176.870 0.017 0.000 1.136 220 L CA 0.101 54.963 54.840 0.037 0.000 0.933 220 L CB -0.293 41.779 42.059 0.022 0.000 1.241 220 L HN 0.125 nan 8.230 nan 0.000 0.522 221 G N 1.080 109.894 108.800 0.025 0.000 2.514 221 G HA2 -0.269 3.699 3.960 0.013 0.000 0.217 221 G HA3 -0.269 3.699 3.960 0.013 0.000 0.217 221 G C 1.751 176.645 174.900 -0.010 0.000 1.198 221 G CA 0.764 45.872 45.100 0.014 0.000 0.780 221 G HN 0.279 nan 8.290 nan 0.000 0.565 222 R N -0.816 119.665 120.500 -0.031 0.000 2.100 222 R HA 0.159 4.506 4.340 0.013 0.000 0.220 222 R C 0.132 176.416 176.300 -0.028 0.000 1.091 222 R CA 0.709 56.789 56.100 -0.032 0.000 0.986 222 R CB 0.119 30.391 30.300 -0.047 0.000 0.888 222 R HN 0.103 nan 8.270 nan 0.000 0.444 223 K N 0.867 121.249 120.400 -0.030 0.000 2.525 223 K HA 0.279 4.607 4.320 0.013 0.000 0.254 223 K C -1.188 175.397 176.600 -0.025 0.000 0.934 223 K CA -0.894 55.378 56.287 -0.025 0.000 0.802 223 K CB 2.387 34.872 32.500 -0.024 0.000 1.295 223 K HN -0.258 nan 8.250 nan 0.000 0.433 224 K N 2.082 122.465 120.400 -0.028 0.000 2.185 224 K HA 0.376 4.704 4.320 0.013 0.000 0.271 224 K C 0.084 176.664 176.600 -0.032 0.000 1.013 224 K CA -0.145 56.119 56.287 -0.038 0.000 0.943 224 K CB 0.705 33.177 32.500 -0.047 0.000 0.998 224 K HN 0.687 nan 8.250 nan 0.000 0.468 225 R N 0.614 121.091 120.500 -0.039 0.000 2.741 225 R HA 0.450 4.797 4.340 0.013 0.000 0.276 225 R C -2.957 173.311 176.300 -0.054 0.000 1.028 225 R CA -2.008 54.071 56.100 -0.036 0.000 0.865 225 R CB -0.016 30.272 30.300 -0.020 0.000 1.268 225 R HN 0.242 nan 8.270 nan 0.000 0.475 226 P HA 0.136 nan 4.420 nan 0.000 0.266 226 P C -0.694 176.593 177.300 -0.022 0.000 1.195 226 P CA 0.061 63.098 63.100 -0.106 0.000 0.768 226 P CB 0.455 31.993 31.700 -0.271 0.000 0.838 227 I N 2.313 122.903 120.570 0.033 0.000 2.441 227 I HA 0.312 4.490 4.170 0.013 0.000 0.295 227 I C 0.154 176.386 176.117 0.191 0.000 0.994 227 I CA -0.625 60.734 61.300 0.098 0.000 1.144 227 I CB 1.369 39.415 38.000 0.076 0.000 1.314 227 I HN 0.423 nan 8.210 nan 0.000 0.445 228 H N 6.086 125.243 119.070 0.145 0.000 2.587 228 H HA 0.500 5.064 4.556 0.012 0.000 0.325 228 H C -1.442 173.983 175.328 0.161 0.000 1.012 228 H CA -0.727 55.453 56.048 0.219 0.000 1.213 228 H CB 1.419 31.337 29.762 0.259 0.000 1.431 228 H HN 0.429 nan 8.280 nan 0.000 0.492 229 L N 4.642 125.828 121.223 -0.062 0.000 2.265 229 L HA 0.425 4.772 4.340 0.013 0.000 0.289 229 L C -0.692 176.178 176.870 0.002 0.000 1.033 229 L CA 0.011 54.873 54.840 0.038 0.000 0.814 229 L CB 1.366 43.443 42.059 0.031 0.000 1.203 229 L HN 0.561 nan 8.230 nan 0.000 0.423 230 S N 5.336 121.088 115.700 0.086 0.000 2.461 230 S HA 0.472 4.949 4.470 0.013 0.000 0.322 230 S C -0.951 173.546 174.600 -0.170 0.000 1.063 230 S CA -0.389 57.789 58.200 -0.037 0.000 1.120 230 S CB -0.165 62.916 63.200 -0.197 0.000 0.968 230 S HN 0.449 nan 8.310 nan 0.000 0.467 231 F N 4.489 124.314 119.950 -0.209 0.000 2.361 231 F HA 0.386 4.921 4.527 0.014 0.000 0.364 231 F C 0.051 175.698 175.800 -0.255 0.000 1.117 231 F CA -1.316 56.574 58.000 -0.182 0.000 1.071 231 F CB 0.980 39.910 39.000 -0.117 0.000 1.188 231 F HN 0.432 nan 8.300 nan 0.000 0.464 232 D N 4.677 125.070 120.400 -0.013 0.000 2.274 232 D HA 0.126 4.773 4.640 0.013 0.000 0.239 232 D C 1.231 177.673 176.300 0.237 0.000 1.104 232 D CA -0.180 53.805 54.000 -0.025 0.000 0.840 232 D CB 1.690 42.514 40.800 0.040 0.000 1.100 232 D HN 0.428 nan 8.370 nan 0.000 0.477 233 V N 1.909 121.950 119.914 0.211 0.000 2.688 233 V HA -0.202 3.926 4.120 0.013 0.000 0.256 233 V C 1.315 177.543 176.094 0.223 0.000 1.084 233 V CA 1.873 64.316 62.300 0.239 0.000 1.103 233 V CB -0.828 31.068 31.823 0.121 0.000 0.688 233 V HN 0.553 nan 8.190 nan 0.000 0.480 234 D N 1.192 121.705 120.400 0.188 0.000 2.378 234 D HA 0.072 4.719 4.640 0.013 0.000 0.227 234 D C 1.930 178.317 176.300 0.145 0.000 1.012 234 D CA 0.951 55.057 54.000 0.177 0.000 0.905 234 D CB -0.451 40.478 40.800 0.214 0.000 0.895 234 D HN 0.441 nan 8.370 nan 0.000 0.532 235 G N 0.132 109.024 108.800 0.153 0.000 2.443 235 G HA2 -0.003 3.964 3.960 0.013 0.000 0.219 235 G HA3 -0.003 3.964 3.960 0.013 0.000 0.219 235 G C 0.792 175.772 174.900 0.133 0.000 1.131 235 G CA 0.045 45.195 45.100 0.083 0.000 0.775 235 G HN 0.279 nan 8.290 nan 0.000 0.547 236 L N 0.591 121.948 121.223 0.223 0.000 2.439 236 L HA 0.239 4.586 4.340 0.013 0.000 0.261 236 L C 0.349 177.378 176.870 0.266 0.000 1.153 236 L CA -0.805 54.194 54.840 0.265 0.000 0.808 236 L CB 0.855 43.102 42.059 0.313 0.000 1.126 236 L HN 0.109 nan 8.230 nan 0.000 0.460 237 D N 1.948 122.560 120.400 0.353 0.000 2.423 237 D HA 0.009 4.657 4.640 0.013 0.000 0.238 237 D C -1.781 174.597 176.300 0.130 0.000 1.142 237 D CA -1.153 52.979 54.000 0.221 0.000 0.884 237 D CB 1.835 42.759 40.800 0.207 0.000 1.199 237 D HN 0.242 nan 8.370 nan 0.000 0.438 238 P HA -0.139 nan 4.420 nan 0.000 0.221 238 P C 1.321 178.569 177.300 -0.086 0.000 1.145 238 P CA 0.785 63.888 63.100 0.004 0.000 0.795 238 P CB 0.097 31.797 31.700 -0.001 0.000 0.775 239 V N -6.111 113.645 119.914 -0.264 0.000 3.141 239 V HA -0.091 4.036 4.120 0.013 0.000 0.265 239 V C 1.479 177.275 176.094 -0.497 0.000 1.126 239 V CA 1.507 63.546 62.300 -0.436 0.000 1.141 239 V CB -1.517 29.925 31.823 -0.636 0.000 0.743 239 V HN -0.058 nan 8.190 nan 0.000 0.492 240 F N 1.713 121.699 119.950 0.060 0.000 2.500 240 F HA 0.277 4.810 4.527 0.010 0.000 0.285 240 F C 1.592 177.439 175.800 0.079 0.000 1.088 240 F CA 0.882 58.929 58.000 0.079 0.000 1.432 240 F CB -0.372 38.716 39.000 0.146 0.000 1.131 240 F HN 0.278 nan 8.300 nan 0.000 0.582 241 T N -1.655 113.037 114.554 0.230 0.000 3.585 241 T HA 0.271 4.628 4.350 0.013 0.000 0.252 241 T C -2.013 172.748 174.700 0.101 0.000 1.382 241 T CA -1.585 60.611 62.100 0.160 0.000 1.584 241 T CB 0.772 69.749 68.868 0.181 0.000 0.892 241 T HN -0.111 nan 8.240 nan 0.000 0.671 242 P HA 0.036 nan 4.420 nan 0.000 0.218 242 P C 0.784 178.110 177.300 0.044 0.000 1.149 242 P CA 0.534 63.657 63.100 0.038 0.000 0.817 242 P CB -0.062 31.645 31.700 0.011 0.000 0.785 243 A N 0.110 122.957 122.820 0.046 0.000 2.990 243 A HA 0.386 4.714 4.320 0.013 0.000 0.282 243 A C 0.244 177.859 177.584 0.051 0.000 1.688 243 A CA 0.294 52.356 52.037 0.041 0.000 1.391 243 A CB -1.192 17.829 19.000 0.035 0.000 1.112 243 A HN 0.194 nan 8.150 nan 0.000 0.588 244 T N -0.493 114.095 114.554 0.056 0.000 2.889 244 T HA 0.496 4.854 4.350 0.013 0.000 0.315 244 T C 1.273 176.011 174.700 0.064 0.000 1.291 244 T CA 0.267 62.407 62.100 0.067 0.000 1.028 244 T CB 1.263 70.186 68.868 0.092 0.000 1.235 244 T HN 0.560 nan 8.240 nan 0.000 0.491 245 G N 1.126 109.963 108.800 0.062 0.000 2.422 245 G HA2 0.059 4.027 3.960 0.013 0.000 0.218 245 G HA3 0.059 4.027 3.960 0.013 0.000 0.218 245 G C 0.558 175.492 174.900 0.056 0.000 1.140 245 G CA 0.878 46.008 45.100 0.049 0.000 0.775 245 G HN 0.719 nan 8.290 nan 0.000 0.545 246 T N 2.682 117.290 114.554 0.090 0.000 3.401 246 T HA 0.376 4.734 4.350 0.013 0.000 0.341 246 T C -2.749 172.071 174.700 0.200 0.000 1.674 246 T CA -0.972 61.198 62.100 0.118 0.000 1.600 246 T CB 2.042 70.935 68.868 0.040 0.000 0.974 246 T HN 0.095 nan 8.240 nan 0.000 0.672 247 P HA 0.372 nan 4.420 nan 0.000 0.271 247 P C -0.779 176.582 177.300 0.101 0.000 1.216 247 P CA -0.276 62.891 63.100 0.112 0.000 0.776 247 P CB 1.288 33.032 31.700 0.072 0.000 0.881 248 V N 3.608 123.568 119.914 0.076 0.000 2.569 248 V HA 0.157 4.284 4.120 0.013 0.000 0.301 248 V C 0.686 176.796 176.094 0.027 0.000 1.044 248 V CA -1.008 61.318 62.300 0.043 0.000 0.874 248 V CB 1.873 33.697 31.823 0.002 0.000 1.002 248 V HN 0.524 nan 8.190 nan 0.000 0.424 249 V N 1.838 121.764 119.914 0.020 0.000 3.139 249 V HA 0.676 4.803 4.120 0.013 0.000 0.307 249 V C 1.217 177.321 176.094 0.018 0.000 1.095 249 V CA 0.706 63.014 62.300 0.014 0.000 1.160 249 V CB 0.398 32.224 31.823 0.005 0.000 1.003 249 V HN 2.028 nan 8.190 nan 0.000 0.489 250 G N 1.656 110.472 108.800 0.026 0.000 2.212 250 G HA2 0.011 3.978 3.960 0.013 0.000 0.255 250 G HA3 0.011 3.978 3.960 0.013 0.000 0.255 250 G C 0.403 175.336 174.900 0.055 0.000 1.062 250 G CA 0.187 45.309 45.100 0.037 0.000 0.815 250 G HN 1.814 nan 8.290 nan 0.000 0.497 251 G N -1.245 107.605 108.800 0.084 0.000 2.532 251 G HA2 0.691 4.658 3.960 0.013 0.000 0.291 251 G HA3 0.691 4.658 3.960 0.013 0.000 0.291 251 G C 0.512 175.501 174.900 0.148 0.000 1.349 251 G CA -1.111 44.053 45.100 0.106 0.000 1.038 251 G HN 0.674 nan 8.290 nan 0.000 0.518 252 L N 0.736 122.042 121.223 0.138 0.000 2.483 252 L HA 0.208 4.556 4.340 0.013 0.000 0.276 252 L C 1.374 178.342 176.870 0.163 0.000 1.213 252 L CA -0.362 54.551 54.840 0.121 0.000 0.843 252 L CB 0.806 42.921 42.059 0.094 0.000 1.107 252 L HN 0.646 nan 8.230 nan 0.000 0.487 253 S N 1.351 117.093 115.700 0.069 0.000 2.645 253 S HA 0.056 4.534 4.470 0.013 0.000 0.266 253 S C 0.822 175.149 174.600 -0.454 0.000 1.258 253 S CA -0.440 57.678 58.200 -0.136 0.000 0.990 253 S CB 0.521 63.689 63.200 -0.054 0.000 0.967 253 S HN 0.572 nan 8.310 nan 0.000 0.556 254 Y N 1.548 121.092 120.300 -1.261 0.000 2.165 254 Y HA -0.127 4.430 4.550 0.012 0.000 0.286 254 Y C 2.549 178.251 175.900 -0.329 0.000 1.155 254 Y CA 1.886 59.528 58.100 -0.764 0.000 1.164 254 Y CB -0.307 37.671 38.460 -0.803 0.000 0.978 254 Y HN 0.693 nan 8.280 nan 0.000 0.513 255 R N 0.198 120.589 120.500 -0.182 0.000 2.083 255 R HA -0.179 4.168 4.340 0.013 0.000 0.237 255 R C 2.212 178.463 176.300 -0.082 0.000 1.137 255 R CA 2.013 58.053 56.100 -0.099 0.000 0.951 255 R CB -0.335 29.952 30.300 -0.022 0.000 0.851 255 R HN 0.481 nan 8.270 nan 0.000 0.434 256 E N -0.595 119.563 120.200 -0.070 0.000 2.153 256 E HA -0.123 4.235 4.350 0.013 0.000 0.194 256 E C 2.056 178.682 176.600 0.044 0.000 0.988 256 E CA 1.029 57.429 56.400 0.001 0.000 0.811 256 E CB -0.126 29.570 29.700 -0.007 0.000 0.746 256 E HN 0.508 nan 8.360 nan 0.000 0.466 257 G N 1.129 109.917 108.800 -0.020 0.000 2.402 257 G HA2 -0.220 3.747 3.960 0.013 0.000 0.216 257 G HA3 -0.220 3.747 3.960 0.013 0.000 0.216 257 G C 1.552 176.433 174.900 -0.032 0.000 1.162 257 G CA 0.320 45.461 45.100 0.068 0.000 0.777 257 G HN 0.095 nan 8.290 nan 0.000 0.539 258 L N -1.040 120.058 121.223 -0.208 0.000 2.141 258 L HA -0.015 4.332 4.340 0.013 0.000 0.209 258 L C 2.547 179.381 176.870 -0.059 0.000 1.094 258 L CA 0.779 55.495 54.840 -0.206 0.000 0.763 258 L CB -0.323 41.550 42.059 -0.311 0.000 0.908 258 L HN 0.287 nan 8.230 nan 0.000 0.437 259 Y N 0.675 120.919 120.300 -0.092 0.000 2.200 259 Y HA -0.228 4.328 4.550 0.011 0.000 0.290 259 Y C 2.348 178.241 175.900 -0.011 0.000 1.137 259 Y CA 1.383 59.457 58.100 -0.044 0.000 1.163 259 Y CB -0.055 38.377 38.460 -0.046 0.000 0.988 259 Y HN 0.020 nan 8.280 nan 0.000 0.518 260 I N -0.432 120.179 120.570 0.068 0.000 2.142 260 I HA -0.359 3.818 4.170 0.013 0.000 0.240 260 I C 2.448 178.572 176.117 0.010 0.000 1.078 260 I CA 2.069 63.390 61.300 0.035 0.000 1.343 260 I CB -0.816 37.253 38.000 0.114 0.000 1.046 260 I HN 0.339 nan 8.210 nan 0.000 0.405 261 T N -1.830 112.735 114.554 0.017 0.000 2.821 261 T HA -0.139 4.219 4.350 0.013 0.000 0.267 261 T C 1.623 176.295 174.700 -0.046 0.000 1.046 261 T CA 1.102 63.188 62.100 -0.023 0.000 1.139 261 T CB -0.464 68.346 68.868 -0.097 0.000 0.871 261 T HN 0.397 nan 8.240 nan 0.000 0.454 262 E N 0.900 121.042 120.200 -0.097 0.000 2.077 262 E HA -0.127 4.231 4.350 0.013 0.000 0.193 262 E C 2.520 179.088 176.600 -0.053 0.000 0.989 262 E CA 1.066 57.419 56.400 -0.079 0.000 0.800 262 E CB -0.052 29.558 29.700 -0.149 0.000 0.746 262 E HN 0.480 nan 8.360 nan 0.000 0.452 263 E N 0.583 120.684 120.200 -0.166 0.000 2.106 263 E HA -0.118 4.240 4.350 0.013 0.000 0.192 263 E C 2.144 178.817 176.600 0.121 0.000 0.984 263 E CA 0.625 57.000 56.400 -0.042 0.000 0.806 263 E CB -0.070 29.596 29.700 -0.057 0.000 0.750 263 E HN 0.347 nan 8.360 nan 0.000 0.458 264 I N 0.420 121.084 120.570 0.157 0.000 2.252 264 I HA -0.287 3.891 4.170 0.013 0.000 0.245 264 I C 2.471 178.570 176.117 -0.030 0.000 1.102 264 I CA 0.980 62.356 61.300 0.128 0.000 1.385 264 I CB -0.322 37.753 38.000 0.126 0.000 1.064 264 I HN 0.080 nan 8.210 nan 0.000 0.414 265 Y N 2.272 122.509 120.300 -0.105 0.000 2.128 265 Y HA -0.288 4.269 4.550 0.011 0.000 0.284 265 Y C 2.347 178.202 175.900 -0.076 0.000 1.154 265 Y CA 1.661 59.698 58.100 -0.105 0.000 1.149 265 Y CB -0.342 38.063 38.460 -0.093 0.000 0.976 265 Y HN -0.033 nan 8.280 nan 0.000 0.505 266 K N -0.425 119.823 120.400 -0.253 0.000 2.281 266 K HA -0.153 4.175 4.320 0.013 0.000 0.203 266 K C 2.029 178.421 176.600 -0.346 0.000 1.046 266 K CA 1.707 57.803 56.287 -0.318 0.000 0.938 266 K CB -0.373 32.064 32.500 -0.106 0.000 0.737 266 K HN 0.615 nan 8.250 nan 0.000 0.458 267 T N -2.741 111.595 114.554 -0.364 0.000 2.995 267 T HA -0.009 4.349 4.350 0.013 0.000 0.269 267 T C 1.652 176.170 174.700 -0.303 0.000 1.091 267 T CA 0.927 62.789 62.100 -0.396 0.000 1.128 267 T CB -0.268 68.276 68.868 -0.541 0.000 0.891 267 T HN 0.358 nan 8.240 nan 0.000 0.492 268 G N 1.164 109.772 108.800 -0.320 0.000 2.168 268 G HA2 -0.246 3.722 3.960 0.013 0.000 0.263 268 G HA3 -0.246 3.722 3.960 0.013 0.000 0.263 268 G C 0.615 175.432 174.900 -0.138 0.000 0.977 268 G CA 0.530 45.487 45.100 -0.240 0.000 0.659 268 G HN 0.598 nan 8.290 nan 0.000 0.533 269 L N -0.409 120.724 121.223 -0.149 0.000 2.640 269 L HA 0.413 4.760 4.340 0.013 0.000 0.230 269 L C 1.269 178.108 176.870 -0.052 0.000 1.123 269 L CA -0.596 54.185 54.840 -0.098 0.000 0.900 269 L CB 0.226 42.213 42.059 -0.121 0.000 1.146 269 L HN 0.258 nan 8.230 nan 0.000 0.484 270 L N -0.156 121.038 121.223 -0.049 0.000 2.584 270 L HA -0.071 4.276 4.340 0.013 0.000 0.272 270 L C 1.121 178.011 176.870 0.033 0.000 1.195 270 L CA 0.899 55.724 54.840 -0.025 0.000 0.920 270 L CB 0.984 42.979 42.059 -0.105 0.000 1.173 270 L HN -0.032 nan 8.230 nan 0.000 0.489 271 S N 2.499 118.246 115.700 0.079 0.000 2.575 271 S HA 0.488 4.965 4.470 0.013 0.000 0.230 271 S C 0.366 174.980 174.600 0.023 0.000 1.062 271 S CA 0.287 58.556 58.200 0.115 0.000 0.913 271 S CB 0.142 63.458 63.200 0.195 0.000 0.837 271 S HN 0.900 nan 8.310 nan 0.000 0.487 272 G N 1.377 110.200 108.800 0.038 0.000 2.706 272 G HA2 0.596 4.563 3.960 0.013 0.000 0.297 272 G HA3 0.596 4.563 3.960 0.013 0.000 0.297 272 G C -2.099 172.581 174.900 -0.366 0.000 1.403 272 G CA -0.334 44.643 45.100 -0.205 0.000 0.954 272 G HN 0.253 nan 8.290 nan 0.000 0.500 273 L N 1.254 122.306 121.223 -0.286 0.000 2.445 273 L HA 0.674 5.022 4.340 0.013 0.000 0.262 273 L C -1.694 175.104 176.870 -0.120 0.000 0.974 273 L CA -0.725 53.978 54.840 -0.229 0.000 0.822 273 L CB 2.399 44.411 42.059 -0.079 0.000 1.339 273 L HN 0.499 nan 8.230 nan 0.000 0.409 274 D N 5.276 125.633 120.400 -0.073 0.000 2.505 274 D HA 0.473 5.121 4.640 0.013 0.000 0.249 274 D C -0.375 175.918 176.300 -0.011 0.000 1.082 274 D CA -0.203 53.800 54.000 0.004 0.000 0.839 274 D CB 2.893 43.731 40.800 0.063 0.000 1.317 274 D HN 0.269 nan 8.370 nan 0.000 0.497 275 I N 3.129 123.686 120.570 -0.020 0.000 2.464 275 I HA 0.249 4.427 4.170 0.013 0.000 0.277 275 I C -0.292 175.795 176.117 -0.049 0.000 1.040 275 I CA -0.398 60.880 61.300 -0.037 0.000 1.153 275 I CB 0.577 38.549 38.000 -0.048 0.000 1.274 275 I HN 0.175 nan 8.210 nan 0.000 0.469 276 M N 4.501 124.038 119.600 -0.106 0.000 2.724 276 M HA 0.476 4.964 4.480 0.013 0.000 0.310 276 M C 0.721 176.973 176.300 -0.081 0.000 1.217 276 M CA -0.405 54.810 55.300 -0.142 0.000 0.894 276 M CB 1.188 33.551 32.600 -0.394 0.000 1.719 276 M HN 0.309 nan 8.290 nan 0.000 0.479 277 E N -1.083 119.099 120.200 -0.031 0.000 3.070 277 E HA -0.114 4.243 4.350 0.013 0.000 0.285 277 E C -0.867 175.757 176.600 0.039 0.000 0.972 277 E CA 0.283 56.697 56.400 0.023 0.000 0.915 277 E CB -2.245 27.482 29.700 0.046 0.000 1.466 277 E HN 0.519 nan 8.360 nan 0.000 0.432 278 V N 2.209 122.141 119.914 0.030 0.000 2.405 278 V HA 0.138 4.265 4.120 0.013 0.000 0.264 278 V C 0.728 176.843 176.094 0.036 0.000 1.048 278 V CA -0.147 62.174 62.300 0.035 0.000 0.966 278 V CB 0.936 32.775 31.823 0.025 0.000 1.015 278 V HN 0.133 nan 8.190 nan 0.000 0.477 279 N N 7.625 126.348 118.700 0.037 0.000 2.626 279 N HA 0.364 5.112 4.740 0.013 0.000 0.242 279 N C -2.027 173.500 175.510 0.028 0.000 1.005 279 N CA -2.077 50.992 53.050 0.032 0.000 0.905 279 N CB 2.286 40.792 38.487 0.031 0.000 1.128 279 N HN 0.205 nan 8.380 nan 0.000 0.512 280 P HA -0.054 nan 4.420 nan 0.000 0.228 280 P C 0.980 178.291 177.300 0.018 0.000 1.151 280 P CA 1.159 64.272 63.100 0.022 0.000 0.770 280 P CB 0.209 31.921 31.700 0.021 0.000 0.786 281 T N -4.608 109.956 114.554 0.017 0.000 3.107 281 T HA 0.131 4.488 4.350 0.013 0.000 0.249 281 T C 1.131 175.839 174.700 0.013 0.000 1.096 281 T CA 0.249 62.357 62.100 0.013 0.000 1.012 281 T CB -0.705 68.169 68.868 0.010 0.000 0.977 281 T HN 0.059 nan 8.240 nan 0.000 0.527 282 L N 1.237 122.470 121.223 0.017 0.000 2.818 282 L HA 0.435 4.783 4.340 0.013 0.000 0.243 282 L C 1.244 178.125 176.870 0.017 0.000 1.185 282 L CA -0.661 54.190 54.840 0.018 0.000 0.988 282 L CB -0.006 42.066 42.059 0.023 0.000 1.292 282 L HN 0.337 nan 8.230 nan 0.000 0.519 283 G N -0.001 108.808 108.800 0.016 0.000 2.355 283 G HA2 0.131 4.098 3.960 0.013 0.000 0.276 283 G HA3 0.131 4.098 3.960 0.013 0.000 0.276 283 G C 0.638 175.543 174.900 0.008 0.000 1.198 283 G CA -0.345 44.763 45.100 0.013 0.000 0.876 283 G HN 0.171 nan 8.290 nan 0.000 0.478 284 K N 0.210 120.614 120.400 0.006 0.000 2.360 284 K HA -0.036 4.292 4.320 0.013 0.000 0.201 284 K C 1.267 177.868 176.600 0.001 0.000 1.046 284 K CA 1.410 57.698 56.287 0.002 0.000 0.940 284 K CB -0.005 32.494 32.500 -0.001 0.000 0.748 284 K HN 0.711 nan 8.250 nan 0.000 0.465 285 T N -5.199 109.356 114.554 0.001 0.000 2.821 285 T HA 0.238 4.596 4.350 0.013 0.000 0.306 285 T C -2.635 172.067 174.700 0.003 0.000 1.313 285 T CA -1.704 60.396 62.100 0.001 0.000 1.012 285 T CB 1.926 70.792 68.868 -0.002 0.000 1.298 285 T HN -0.354 nan 8.240 nan 0.000 0.502 286 P HA -0.048 nan 4.420 nan 0.000 0.218 286 P C 1.429 178.732 177.300 0.005 0.000 1.149 286 P CA 1.207 64.310 63.100 0.004 0.000 0.817 286 P CB 0.127 31.829 31.700 0.003 0.000 0.785 287 E N 0.985 121.186 120.200 0.002 0.000 2.110 287 E HA -0.219 4.139 4.350 0.013 0.000 0.193 287 E C 1.702 178.305 176.600 0.004 0.000 0.988 287 E CA 1.589 57.989 56.400 0.001 0.000 0.804 287 E CB -1.088 28.609 29.700 -0.004 0.000 0.745 287 E HN 0.255 nan 8.360 nan 0.000 0.458 288 E N 0.016 120.218 120.200 0.003 0.000 2.204 288 E HA -0.115 4.243 4.350 0.013 0.000 0.195 288 E C 2.090 178.701 176.600 0.018 0.000 0.990 288 E CA 1.207 57.612 56.400 0.007 0.000 0.821 288 E CB 0.085 29.788 29.700 0.004 0.000 0.750 288 E HN 0.212 nan 8.360 nan 0.000 0.477 289 V N 0.940 120.863 119.914 0.016 0.000 2.323 289 V HA -0.202 3.926 4.120 0.013 0.000 0.244 289 V C 2.299 178.406 176.094 0.022 0.000 1.041 289 V CA 1.973 64.285 62.300 0.020 0.000 1.025 289 V CB -0.595 31.238 31.823 0.016 0.000 0.656 289 V HN 0.286 nan 8.190 nan 0.000 0.451 290 T N -0.299 114.265 114.554 0.016 0.000 2.720 290 T HA -0.245 4.113 4.350 0.013 0.000 0.268 290 T C 2.043 176.756 174.700 0.021 0.000 1.037 290 T CA 1.783 63.892 62.100 0.015 0.000 1.144 290 T CB -0.267 68.606 68.868 0.009 0.000 0.864 290 T HN 0.360 nan 8.240 nan 0.000 0.444 291 R N 0.454 120.968 120.500 0.023 0.000 2.073 291 R HA -0.116 4.231 4.340 0.013 0.000 0.234 291 R C 2.407 178.745 176.300 0.063 0.000 1.134 291 R CA 1.757 57.878 56.100 0.034 0.000 0.952 291 R CB -0.505 29.814 30.300 0.031 0.000 0.850 291 R HN 0.314 nan 8.270 nan 0.000 0.433 292 T N 0.406 114.996 114.554 0.061 0.000 2.737 292 T HA -0.086 4.271 4.350 0.013 0.000 0.265 292 T C 1.856 176.590 174.700 0.056 0.000 1.038 292 T CA 1.412 63.556 62.100 0.073 0.000 1.144 292 T CB -0.147 68.757 68.868 0.061 0.000 0.866 292 T HN 0.035 nan 8.240 nan 0.000 0.434 293 V N 2.553 122.491 119.914 0.039 0.000 2.343 293 V HA -0.169 3.959 4.120 0.013 0.000 0.247 293 V C 2.443 178.554 176.094 0.028 0.000 1.051 293 V CA 1.473 63.789 62.300 0.027 0.000 1.036 293 V CB -0.638 31.197 31.823 0.021 0.000 0.654 293 V HN 0.431 nan 8.190 nan 0.000 0.451 294 N N 0.322 119.044 118.700 0.037 0.000 2.120 294 N HA -0.157 4.590 4.740 0.013 0.000 0.188 294 N C 2.105 177.660 175.510 0.076 0.000 1.024 294 N CA 2.062 55.138 53.050 0.044 0.000 0.852 294 N CB -0.636 37.872 38.487 0.035 0.000 1.003 294 N HN 0.641 nan 8.380 nan 0.000 0.424 295 T N -0.929 113.695 114.554 0.117 0.000 2.951 295 T HA 0.126 4.484 4.350 0.013 0.000 0.268 295 T C 1.896 176.600 174.700 0.007 0.000 1.073 295 T CA 1.098 63.309 62.100 0.185 0.000 1.134 295 T CB -0.135 68.932 68.868 0.333 0.000 0.884 295 T HN 0.151 nan 8.240 nan 0.000 0.479 296 A N 0.839 123.648 122.820 -0.019 0.000 1.902 296 A HA 0.092 4.419 4.320 0.013 0.000 0.217 296 A C 2.598 180.125 177.584 -0.095 0.000 1.181 296 A CA 1.691 53.672 52.037 -0.095 0.000 0.623 296 A CB -1.018 17.953 19.000 -0.049 0.000 0.818 296 A HN 0.444 nan 8.150 nan 0.000 0.443 297 V N -0.218 119.673 119.914 -0.039 0.000 2.358 297 V HA -0.208 3.919 4.120 0.013 0.000 0.246 297 V C 3.051 179.123 176.094 -0.038 0.000 1.047 297 V CA 1.792 64.075 62.300 -0.028 0.000 1.035 297 V CB -1.138 30.682 31.823 -0.004 0.000 0.658 297 V HN 0.613 nan 8.190 nan 0.000 0.452 298 A N -0.142 122.664 122.820 -0.023 0.000 1.883 298 A HA -0.187 4.140 4.320 0.013 0.000 0.217 298 A C 2.209 179.716 177.584 -0.129 0.000 1.186 298 A CA 1.882 53.900 52.037 -0.031 0.000 0.624 298 A CB -0.581 18.456 19.000 0.062 0.000 0.822 298 A HN 0.499 nan 8.150 nan 0.000 0.444 299 L N -0.721 120.374 121.223 -0.214 0.000 2.083 299 L HA -0.176 4.172 4.340 0.013 0.000 0.209 299 L C 2.791 179.513 176.870 -0.247 0.000 1.083 299 L CA 1.776 56.419 54.840 -0.327 0.000 0.752 299 L CB -0.839 40.873 42.059 -0.579 0.000 0.899 299 L HN 0.372 nan 8.230 nan 0.000 0.433 300 T N 0.070 114.526 114.554 -0.164 0.000 2.737 300 T HA -0.125 4.232 4.350 0.013 0.000 0.265 300 T C 1.968 176.689 174.700 0.036 0.000 1.038 300 T CA 1.085 63.153 62.100 -0.053 0.000 1.144 300 T CB -0.219 68.657 68.868 0.013 0.000 0.866 300 T HN 0.186 nan 8.240 nan 0.000 0.434 301 L N 0.896 122.123 121.223 0.006 0.000 2.083 301 L HA -0.096 4.252 4.340 0.013 0.000 0.209 301 L C 2.869 179.711 176.870 -0.047 0.000 1.083 301 L CA 1.008 55.862 54.840 0.024 0.000 0.752 301 L CB -0.562 41.493 42.059 -0.006 0.000 0.899 301 L HN 0.287 nan 8.230 nan 0.000 0.433 302 S N -0.194 115.437 115.700 -0.115 0.000 2.368 302 S HA -0.136 4.341 4.470 0.013 0.000 0.224 302 S C 2.115 176.590 174.600 -0.209 0.000 1.029 302 S CA 1.112 59.213 58.200 -0.165 0.000 0.988 302 S CB -0.066 63.034 63.200 -0.166 0.000 0.838 302 S HN 0.433 nan 8.310 nan 0.000 0.462 303 A N -0.207 122.455 122.820 -0.264 0.000 2.070 303 A HA 0.114 4.441 4.320 0.013 0.000 0.220 303 A C 1.114 178.335 177.584 -0.605 0.000 1.159 303 A CA 0.952 52.733 52.037 -0.425 0.000 0.656 303 A CB -0.572 18.062 19.000 -0.611 0.000 0.800 303 A HN 0.599 nan 8.150 nan 0.000 0.453 304 F N -1.119 118.743 119.950 -0.146 0.000 2.750 304 F HA 0.452 4.986 4.527 0.012 0.000 0.297 304 F C 1.590 177.271 175.800 -0.199 0.000 1.138 304 F CA 0.279 58.174 58.000 -0.176 0.000 1.346 304 F CB 0.486 39.261 39.000 -0.376 0.000 0.965 304 F HN 0.299 nan 8.300 nan 0.000 0.514 305 G N -0.596 107.767 108.800 -0.728 0.000 2.352 305 G HA2 -0.234 3.734 3.960 0.013 0.000 0.204 305 G HA3 -0.234 3.734 3.960 0.013 0.000 0.204 305 G C 0.442 175.019 174.900 -0.538 0.000 1.004 305 G CA -0.254 44.165 45.100 -1.135 0.000 0.648 305 G HN 0.173 nan 8.290 nan 0.000 0.491 306 T N 3.014 117.403 114.554 -0.275 0.000 2.817 306 T HA 0.456 4.814 4.350 0.013 0.000 0.295 306 T C 0.198 174.807 174.700 -0.151 0.000 0.958 306 T CA 0.576 62.584 62.100 -0.155 0.000 1.157 306 T CB 0.964 69.782 68.868 -0.084 0.000 0.898 306 T HN 0.377 nan 8.240 nan 0.000 0.536 307 K N 2.652 122.991 120.400 -0.102 0.000 2.207 307 K HA 0.378 4.705 4.320 0.013 0.000 0.255 307 K C 1.070 177.656 176.600 -0.024 0.000 0.941 307 K CA -0.953 55.298 56.287 -0.060 0.000 0.825 307 K CB 1.937 34.417 32.500 -0.034 0.000 1.119 307 K HN 0.405 nan 8.250 nan 0.000 0.430 308 R N 1.300 121.796 120.500 -0.007 0.000 2.148 308 R HA -0.164 4.183 4.340 0.013 0.000 0.227 308 R C 1.642 177.953 176.300 0.018 0.000 1.103 308 R CA 1.668 57.776 56.100 0.014 0.000 0.983 308 R CB 0.038 30.357 30.300 0.030 0.000 0.874 308 R HN 0.717 nan 8.270 nan 0.000 0.451 309 E N -0.050 120.162 120.200 0.020 0.000 2.347 309 E HA 0.034 4.391 4.350 0.013 0.000 0.196 309 E C 0.613 177.223 176.600 0.016 0.000 1.008 309 E CA 0.569 56.983 56.400 0.023 0.000 0.852 309 E CB 0.206 29.924 29.700 0.031 0.000 0.783 309 E HN 0.232 nan 8.360 nan 0.000 0.505 310 G N -0.040 108.766 108.800 0.010 0.000 2.440 310 G HA2 -0.060 3.908 3.960 0.013 0.000 0.684 310 G HA3 -0.060 3.908 3.960 0.013 0.000 0.684 310 G C -1.637 173.272 174.900 0.016 0.000 1.309 310 G CA -0.459 44.645 45.100 0.007 0.000 0.931 310 G HN 0.148 nan 8.290 nan 0.000 0.612 311 N N 0.216 118.925 118.700 0.016 0.000 2.329 311 N HA 0.665 5.412 4.740 0.013 0.000 0.282 311 N C -1.151 174.393 175.510 0.057 0.000 1.198 311 N CA -0.548 52.509 53.050 0.011 0.000 0.790 311 N CB 2.277 40.748 38.487 -0.026 0.000 1.579 311 N HN 0.994 nan 8.380 nan 0.000 0.475 312 H N -1.217 117.839 119.070 -0.024 0.000 3.064 312 H HA 0.354 4.918 4.556 0.013 0.000 0.352 312 H C -1.376 174.033 175.328 0.134 0.000 1.260 312 H CA -0.649 55.399 56.048 -0.000 0.000 1.160 312 H CB 1.539 31.203 29.762 -0.164 0.000 1.879 312 H HN 0.262 nan 8.280 nan 0.000 0.544 313 K N 2.538 123.117 120.400 0.298 0.000 2.322 313 K HA 0.279 4.607 4.320 0.013 0.000 0.283 313 K C -2.369 174.331 176.600 0.167 0.000 1.042 313 K CA -1.401 54.977 56.287 0.151 0.000 0.958 313 K CB 0.777 33.364 32.500 0.145 0.000 0.984 313 K HN 0.362 nan 8.250 nan 0.000 0.473 314 P HA -0.030 nan 4.420 nan 0.000 0.271 314 P C -0.869 176.460 177.300 0.048 0.000 1.244 314 P CA -0.031 63.099 63.100 0.049 0.000 0.793 314 P CB 0.379 32.075 31.700 -0.005 0.000 0.984 315 E N -2.544 117.683 120.200 0.045 0.000 2.539 315 E HA -0.187 4.171 4.350 0.013 0.000 0.253 315 E C -0.721 175.864 176.600 -0.024 0.000 1.145 315 E CA 0.752 57.158 56.400 0.011 0.000 0.738 315 E CB -2.127 27.571 29.700 -0.004 0.000 1.308 315 E HN 0.369 nan 8.360 nan 0.000 0.409 316 T N 0.608 115.145 114.554 -0.028 0.000 2.847 316 T HA 0.238 4.596 4.350 0.013 0.000 0.291 316 T C -0.789 173.785 174.700 -0.211 0.000 0.998 316 T CA -0.737 61.246 62.100 -0.195 0.000 0.967 316 T CB 1.270 69.903 68.868 -0.393 0.000 0.954 316 T HN 0.076 nan 8.240 nan 0.000 0.441 317 D N 1.913 122.207 120.400 -0.178 0.000 2.453 317 D HA 0.224 4.871 4.640 0.013 0.000 0.223 317 D C 0.415 176.642 176.300 -0.121 0.000 1.183 317 D CA -0.304 53.645 54.000 -0.085 0.000 0.933 317 D CB 0.229 41.003 40.800 -0.044 0.000 1.038 317 D HN 0.492 nan 8.370 nan 0.000 0.513 318 Y N 1.918 122.209 120.300 -0.014 0.000 2.483 318 Y HA 0.006 4.564 4.550 0.013 0.000 0.291 318 Y C 1.004 176.892 175.900 -0.021 0.000 1.143 318 Y CA 0.475 58.563 58.100 -0.020 0.000 1.289 318 Y CB -0.019 38.416 38.460 -0.042 0.000 0.983 318 Y HN 0.342 nan 8.280 nan 0.000 0.556 319 L N 0.000 121.284 121.223 0.102 0.000 2.949 319 L HA 0.000 4.348 4.340 0.013 0.000 0.249 319 L CA 0.000 54.873 54.840 0.054 0.000 0.813 319 L CB 0.000 42.082 42.059 0.038 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502