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 1p8s_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFCVDG 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 0.000 176.696 176.600 0.161 0.000 0.988 6 K CA 0.000 56.295 56.287 0.013 0.000 0.838 6 K CB 0.000 32.427 32.500 -0.121 0.000 1.064 7 P HA -0.011 nan 4.420 nan 0.000 0.263 7 P C -0.706 176.615 177.300 0.034 0.000 1.175 7 P CA 0.158 63.301 63.100 0.071 0.000 0.761 7 P CB 0.384 32.113 31.700 0.047 0.000 0.794 8 I N 2.735 123.274 120.570 -0.051 0.000 2.582 8 I HA 0.335 4.504 4.170 -0.002 0.000 0.292 8 I C 0.154 176.201 176.117 -0.117 0.000 1.066 8 I CA -0.629 60.556 61.300 -0.192 0.000 1.053 8 I CB 1.873 39.609 38.000 -0.439 0.000 1.241 8 I HN 0.315 nan 8.210 nan 0.000 0.421 9 E N 5.440 125.582 120.200 -0.097 0.000 2.402 9 E HA 0.462 4.811 4.350 -0.002 0.000 0.244 9 E C -1.168 175.411 176.600 -0.036 0.000 0.945 9 E CA -0.511 55.866 56.400 -0.037 0.000 0.774 9 E CB 0.820 30.521 29.700 0.002 0.000 1.296 9 E HN 0.338 nan 8.360 nan 0.000 0.414 10 I N 4.642 125.194 120.570 -0.031 0.000 2.618 10 I HA 0.136 4.305 4.170 -0.002 0.000 0.284 10 I C -0.048 176.077 176.117 0.014 0.000 1.146 10 I CA 0.468 61.758 61.300 -0.016 0.000 1.425 10 I CB 0.536 38.526 38.000 -0.016 0.000 1.383 10 I HN 0.541 nan 8.210 nan 0.000 0.562 11 I N 5.775 126.341 120.570 -0.005 0.000 2.476 11 I HA 0.335 4.504 4.170 -0.002 0.000 0.281 11 I C 0.527 176.653 176.117 0.014 0.000 1.040 11 I CA -0.545 60.737 61.300 -0.030 0.000 1.094 11 I CB 1.452 39.386 38.000 -0.110 0.000 1.219 11 I HN 0.679 nan 8.210 nan 0.000 0.450 12 G N 4.567 113.386 108.800 0.031 0.000 2.354 12 G HA2 0.436 4.395 3.960 -0.002 0.000 0.266 12 G HA3 0.436 4.395 3.960 -0.002 0.000 0.266 12 G C 0.214 175.177 174.900 0.104 0.000 1.242 12 G CA -0.230 44.906 45.100 0.060 0.000 0.923 12 G HN 0.760 nan 8.290 nan 0.000 0.476 13 A N 5.568 128.511 122.820 0.204 0.000 3.215 13 A HA 0.558 4.877 4.320 -0.002 0.000 0.320 13 A C -1.971 175.908 177.584 0.490 0.000 1.084 13 A CA -1.313 50.986 52.037 0.437 0.000 0.969 13 A CB 0.668 19.870 19.000 0.336 0.000 1.064 13 A HN 0.513 nan 8.150 nan 0.000 0.513 14 P HA 0.163 nan 4.420 nan 0.000 0.264 14 P C -0.890 176.722 177.300 0.520 0.000 1.537 14 P CA 0.491 63.811 63.100 0.367 0.000 1.189 14 P CB -0.271 31.571 31.700 0.237 0.000 1.687 15 F N 2.475 122.506 119.950 0.134 0.000 2.631 15 F HA 0.525 5.051 4.527 -0.002 0.000 0.328 15 F C 0.713 176.497 175.800 -0.026 0.000 1.067 15 F CA -0.523 57.439 58.000 -0.064 0.000 0.969 15 F CB 2.181 40.936 39.000 -0.409 0.000 1.332 15 F HN 0.184 nan 8.300 nan 0.000 0.490 16 S N -0.167 115.101 115.700 -0.720 0.000 2.290 16 S HA 0.104 4.573 4.470 -0.002 0.000 0.266 16 S C 0.792 175.001 174.600 -0.653 0.000 0.995 16 S CA -0.369 57.541 58.200 -0.484 0.000 1.482 16 S CB -0.128 62.927 63.200 -0.242 0.000 1.176 16 S HN 0.464 nan 8.310 nan 0.000 0.599 17 K N 2.743 122.453 120.400 -1.151 0.000 2.520 17 K HA 0.126 4.445 4.320 -0.002 0.000 0.197 17 K C 1.731 178.114 176.600 -0.362 0.000 1.044 17 K CA 1.086 56.965 56.287 -0.681 0.000 0.938 17 K CB -1.092 31.029 32.500 -0.631 0.000 0.767 17 K HN 0.616 nan 8.250 nan 0.000 0.481 18 G N -0.019 108.583 108.800 -0.330 0.000 2.535 18 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.218 18 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.218 18 G C 0.174 174.976 174.900 -0.164 0.000 1.122 18 G CA 0.785 45.853 45.100 -0.053 0.000 0.769 18 G HN 0.460 nan 8.290 nan 0.000 0.549 19 Q N -2.368 117.254 119.800 -0.297 0.000 2.782 19 Q HA 0.392 4.731 4.340 -0.002 0.000 0.308 19 Q C -2.557 173.305 176.000 -0.229 0.000 0.883 19 Q CA -1.204 54.373 55.803 -0.378 0.000 0.755 19 Q CB 0.852 29.026 28.738 -0.939 0.000 1.454 19 Q HN -0.071 nan 8.270 nan 0.000 0.452 20 P HA -0.014 nan 4.420 nan 0.000 0.225 20 P C -0.549 176.693 177.300 -0.097 0.000 1.156 20 P CA 0.658 63.697 63.100 -0.103 0.000 0.787 20 P CB 0.441 32.105 31.700 -0.061 0.000 0.802 21 R N 0.771 121.203 120.500 -0.113 0.000 2.221 21 R HA 0.487 4.826 4.340 -0.002 0.000 0.327 21 R C 0.918 177.167 176.300 -0.086 0.000 1.033 21 R CA -0.395 55.657 56.100 -0.081 0.000 0.887 21 R CB 0.947 31.210 30.300 -0.061 0.000 1.057 21 R HN 0.039 nan 8.270 nan 0.000 0.455 22 G N 0.251 109.012 108.800 -0.066 0.000 2.606 22 G HA2 0.406 4.365 3.960 -0.002 0.000 0.252 22 G HA3 0.406 4.365 3.960 -0.002 0.000 0.252 22 G C 0.768 175.643 174.900 -0.042 0.000 1.206 22 G CA 0.323 45.386 45.100 -0.061 0.000 0.861 22 G HN 0.691 nan 8.290 nan 0.000 0.561 23 G N -1.650 107.130 108.800 -0.033 0.000 2.541 23 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.201 23 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.201 23 G C 1.504 176.401 174.900 -0.005 0.000 1.026 23 G CA 0.801 45.893 45.100 -0.014 0.000 0.687 23 G HN 1.695 nan 8.290 nan 0.000 0.492 24 V N 0.960 120.865 119.914 -0.015 0.000 2.469 24 V HA -0.111 4.008 4.120 -0.002 0.000 0.251 24 V C 2.687 178.798 176.094 0.029 0.000 1.064 24 V CA 2.694 64.997 62.300 0.004 0.000 1.066 24 V CB -0.751 31.067 31.823 -0.009 0.000 0.667 24 V HN 0.701 nan 8.190 nan 0.000 0.461 25 E N 2.119 122.335 120.200 0.027 0.000 2.209 25 E HA -0.293 4.056 4.350 -0.002 0.000 0.196 25 E C 1.828 178.471 176.600 0.071 0.000 0.993 25 E CA 1.723 58.168 56.400 0.074 0.000 0.819 25 E CB -0.558 29.187 29.700 0.076 0.000 0.745 25 E HN 0.706 nan 8.360 nan 0.000 0.477 26 K N 0.749 121.175 120.400 0.044 0.000 2.504 26 K HA 0.049 4.368 4.320 -0.002 0.000 0.195 26 K C 1.974 178.597 176.600 0.038 0.000 1.036 26 K CA 0.459 56.768 56.287 0.037 0.000 0.984 26 K CB -0.144 32.370 32.500 0.023 0.000 0.788 26 K HN 0.280 nan 8.250 nan 0.000 0.488 27 G N 3.115 111.943 108.800 0.045 0.000 2.679 27 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 27 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 27 G C -1.073 173.852 174.900 0.042 0.000 1.267 27 G CA 0.767 45.893 45.100 0.043 0.000 0.799 27 G HN 0.186 nan 8.290 nan 0.000 0.606 28 P HA -0.183 nan 4.420 nan 0.000 0.217 28 P C 1.976 179.296 177.300 0.033 0.000 1.162 28 P CA 2.429 65.556 63.100 0.046 0.000 0.901 28 P CB -0.295 31.441 31.700 0.061 0.000 0.793 29 A N -1.660 121.180 122.820 0.034 0.000 2.259 29 A HA 0.110 4.429 4.320 -0.002 0.000 0.212 29 A C 1.941 179.537 177.584 0.019 0.000 1.178 29 A CA 1.630 53.682 52.037 0.024 0.000 0.734 29 A CB -1.178 17.837 19.000 0.025 0.000 0.774 29 A HN 0.255 nan 8.150 nan 0.000 0.481 30 A N -0.878 121.954 122.820 0.020 0.000 1.988 30 A HA 0.350 4.669 4.320 -0.002 0.000 0.201 30 A C 1.817 179.409 177.584 0.013 0.000 1.410 30 A CA 0.488 52.534 52.037 0.016 0.000 0.832 30 A CB -0.267 18.744 19.000 0.018 0.000 0.981 30 A HN 0.341 nan 8.150 nan 0.000 0.492 31 L N -0.381 120.851 121.223 0.015 0.000 2.083 31 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 31 L C 2.753 179.627 176.870 0.007 0.000 1.083 31 L CA 1.078 55.924 54.840 0.010 0.000 0.752 31 L CB -0.458 41.608 42.059 0.011 0.000 0.899 31 L HN 0.317 nan 8.230 nan 0.000 0.433 32 R N 0.044 120.550 120.500 0.010 0.000 2.092 32 R HA -0.108 4.231 4.340 -0.002 0.000 0.231 32 R C 2.324 178.626 176.300 0.004 0.000 1.119 32 R CA 0.909 57.013 56.100 0.006 0.000 0.970 32 R CB -0.088 30.217 30.300 0.009 0.000 0.864 32 R HN 0.236 nan 8.270 nan 0.000 0.440 33 K N 0.272 120.675 120.400 0.005 0.000 2.097 33 K HA -0.028 4.291 4.320 -0.002 0.000 0.205 33 K C 1.829 178.431 176.600 0.002 0.000 1.050 33 K CA 1.087 57.376 56.287 0.003 0.000 0.938 33 K CB -0.129 32.373 32.500 0.004 0.000 0.718 33 K HN 0.107 nan 8.250 nan 0.000 0.442 34 A N 0.273 123.094 122.820 0.002 0.000 2.172 34 A HA 0.042 4.361 4.320 -0.002 0.000 0.216 34 A C 1.213 178.797 177.584 0.000 0.000 1.154 34 A CA 1.375 53.413 52.037 0.001 0.000 0.701 34 A CB -0.416 18.585 19.000 0.002 0.000 0.789 34 A HN 0.415 nan 8.150 nan 0.000 0.465 35 G N -1.706 107.094 108.800 -0.000 0.000 2.165 35 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.226 35 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.226 35 G C 0.545 175.443 174.900 -0.004 0.000 1.035 35 G CA 0.455 45.554 45.100 -0.002 0.000 0.744 35 G HN 0.811 nan 8.290 nan 0.000 0.501 36 L N 0.367 121.587 121.223 -0.004 0.000 1.970 36 L HA -0.007 4.332 4.340 -0.002 0.000 0.212 36 L C 2.862 179.723 176.870 -0.015 0.000 1.071 36 L CA 2.947 57.782 54.840 -0.008 0.000 0.751 36 L CB -0.801 41.254 42.059 -0.006 0.000 0.889 36 L HN 0.344 nan 8.230 nan 0.000 0.432 37 V N -0.193 119.712 119.914 -0.016 0.000 2.282 37 V HA -0.329 3.790 4.120 -0.002 0.000 0.249 37 V C 2.596 178.678 176.094 -0.020 0.000 1.057 37 V CA 2.124 64.410 62.300 -0.023 0.000 1.032 37 V CB -0.794 31.019 31.823 -0.017 0.000 0.645 37 V HN 0.470 nan 8.190 nan 0.000 0.447 38 E N 0.091 120.283 120.200 -0.012 0.000 2.077 38 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 38 E C 2.242 178.838 176.600 -0.006 0.000 0.989 38 E CA 1.209 57.604 56.400 -0.008 0.000 0.800 38 E CB -0.280 29.417 29.700 -0.004 0.000 0.746 38 E HN 0.563 nan 8.360 nan 0.000 0.452 39 K N 0.159 120.555 120.400 -0.007 0.000 2.097 39 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 39 K C 2.157 178.753 176.600 -0.006 0.000 1.049 39 K CA 0.849 57.134 56.287 -0.004 0.000 0.933 39 K CB -0.171 32.327 32.500 -0.004 0.000 0.717 39 K HN 0.111 nan 8.250 nan 0.000 0.442 40 L N 1.284 122.496 121.223 -0.018 0.000 2.046 40 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 40 L C 2.079 178.938 176.870 -0.019 0.000 1.077 40 L CA 1.325 56.145 54.840 -0.034 0.000 0.747 40 L CB -0.234 41.775 42.059 -0.084 0.000 0.896 40 L HN 0.146 nan 8.230 nan 0.000 0.432 41 K N -0.041 120.351 120.400 -0.014 0.000 2.442 41 K HA -0.187 4.132 4.320 -0.002 0.000 0.199 41 K C 1.511 178.122 176.600 0.018 0.000 1.044 41 K CA 0.964 57.251 56.287 0.001 0.000 0.941 41 K CB -0.063 32.435 32.500 -0.003 0.000 0.759 41 K HN 0.461 nan 8.250 nan 0.000 0.472 42 E N 0.595 120.805 120.200 0.018 0.000 2.481 42 E HA -0.050 4.299 4.350 -0.002 0.000 0.195 42 E C 0.788 177.412 176.600 0.039 0.000 1.047 42 E CA 0.445 56.860 56.400 0.025 0.000 0.867 42 E CB 0.204 29.915 29.700 0.018 0.000 0.858 42 E HN 0.357 nan 8.360 nan 0.000 0.513 43 T N -1.043 113.546 114.554 0.058 0.000 2.814 43 T HA 0.070 4.419 4.350 -0.002 0.000 0.284 43 T C 1.079 175.855 174.700 0.127 0.000 0.998 43 T CA -0.671 61.492 62.100 0.105 0.000 0.935 43 T CB 1.055 70.023 68.868 0.166 0.000 1.167 43 T HN 0.107 nan 8.240 nan 0.000 0.545 44 E N -0.953 119.343 120.200 0.160 0.000 2.511 44 E HA 0.043 4.392 4.350 -0.002 0.000 0.196 44 E C -0.599 175.995 176.600 -0.011 0.000 1.066 44 E CA 0.004 56.431 56.400 0.046 0.000 0.871 44 E CB -0.339 29.346 29.700 -0.024 0.000 0.863 44 E HN 0.630 nan 8.360 nan 0.000 0.520 45 Y N 0.777 121.074 120.300 -0.004 0.000 2.545 45 Y HA 0.328 4.877 4.550 -0.002 0.000 0.324 45 Y C 0.707 176.577 175.900 -0.051 0.000 1.220 45 Y CA -1.287 56.792 58.100 -0.034 0.000 1.290 45 Y CB 0.732 39.135 38.460 -0.095 0.000 1.355 45 Y HN -0.116 nan 8.280 nan 0.000 0.516 46 N N 0.085 118.861 118.700 0.128 0.000 2.430 46 N HA 0.486 5.225 4.740 -0.002 0.000 0.292 46 N C -1.717 173.800 175.510 0.012 0.000 1.051 46 N CA -0.187 52.890 53.050 0.045 0.000 0.917 46 N CB 1.846 40.349 38.487 0.027 0.000 1.164 46 N HN 0.252 nan 8.380 nan 0.000 0.484 47 V N 2.743 122.649 119.914 -0.013 0.000 2.487 47 V HA 0.457 4.576 4.120 -0.002 0.000 0.298 47 V C 0.147 176.222 176.094 -0.032 0.000 1.028 47 V CA -0.800 61.473 62.300 -0.045 0.000 0.860 47 V CB 1.962 33.750 31.823 -0.058 0.000 0.991 47 V HN 0.533 nan 8.190 nan 0.000 0.427 48 R N 2.737 123.218 120.500 -0.032 0.000 2.412 48 R HA 0.301 4.640 4.340 -0.002 0.000 0.304 48 R C -1.075 175.223 176.300 -0.004 0.000 1.066 48 R CA -0.569 55.521 56.100 -0.017 0.000 0.923 48 R CB 1.021 31.317 30.300 -0.007 0.000 1.156 48 R HN 0.831 nan 8.270 nan 0.000 0.513 49 D N 2.089 122.485 120.400 -0.007 0.000 2.346 49 D HA -0.085 4.554 4.640 -0.002 0.000 0.260 49 D C 0.099 176.423 176.300 0.041 0.000 1.252 49 D CA 0.285 54.292 54.000 0.012 0.000 0.895 49 D CB 0.585 41.384 40.800 -0.001 0.000 1.097 49 D HN 0.498 nan 8.370 nan 0.000 0.489 50 H N 4.417 123.467 119.070 -0.033 0.000 2.930 50 H HA 0.252 4.807 4.556 -0.002 0.000 0.307 50 H C 1.051 176.356 175.328 -0.038 0.000 1.247 50 H CA 0.622 56.649 56.048 -0.034 0.000 1.181 50 H CB -0.824 28.920 29.762 -0.031 0.000 1.390 50 H HN 0.663 nan 8.280 nan 0.000 0.549 51 G N 1.287 110.135 108.800 0.079 0.000 2.586 51 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.308 51 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.308 51 G C -0.485 174.460 174.900 0.075 0.000 1.317 51 G CA 0.135 45.265 45.100 0.050 0.000 0.922 51 G HN 0.548 nan 8.290 nan 0.000 0.551 52 D N -0.072 120.340 120.400 0.022 0.000 2.185 52 D HA 0.501 5.140 4.640 -0.002 0.000 0.247 52 D C 0.579 176.814 176.300 -0.108 0.000 1.027 52 D CA -0.383 53.604 54.000 -0.021 0.000 0.861 52 D CB 1.381 42.170 40.800 -0.019 0.000 1.202 52 D HN 0.409 nan 8.370 nan 0.000 0.453 53 L N 1.363 122.434 121.223 -0.253 0.000 2.360 53 L HA 0.339 4.678 4.340 -0.002 0.000 0.276 53 L C 0.710 177.109 176.870 -0.785 0.000 1.121 53 L CA -0.597 53.929 54.840 -0.524 0.000 0.845 53 L CB 0.729 42.339 42.059 -0.748 0.000 1.143 53 L HN 0.297 nan 8.230 nan 0.000 0.452 54 A N 4.664 127.190 122.820 -0.490 0.000 2.350 54 A HA 0.509 4.828 4.320 -0.002 0.000 0.293 54 A C -0.680 176.692 177.584 -0.353 0.000 1.231 54 A CA -0.255 51.583 52.037 -0.331 0.000 0.883 54 A CB -0.407 18.504 19.000 -0.148 0.000 1.133 54 A HN 0.473 nan 8.150 nan 0.000 0.533 55 F N 3.248 123.218 119.950 0.033 0.000 2.371 55 F HA 0.357 4.883 4.527 -0.001 0.000 0.363 55 F C 0.728 176.557 175.800 0.048 0.000 1.122 55 F CA -0.904 57.113 58.000 0.029 0.000 1.129 55 F CB 1.111 40.161 39.000 0.083 0.000 1.173 55 F HN 0.469 nan 8.300 nan 0.000 0.489 56 V N 0.240 120.265 119.914 0.184 0.000 2.585 56 V HA 0.159 4.278 4.120 -0.002 0.000 0.296 56 V C 0.175 176.351 176.094 0.135 0.000 1.035 56 V CA -0.498 61.872 62.300 0.117 0.000 1.084 56 V CB 0.710 32.570 31.823 0.062 0.000 0.953 56 V HN 0.586 nan 8.190 nan 0.000 0.483 57 D N 3.284 123.753 120.400 0.116 0.000 2.225 57 D HA 0.338 4.977 4.640 -0.002 0.000 0.248 57 D C -0.410 175.937 176.300 0.078 0.000 1.096 57 D CA -0.158 53.909 54.000 0.111 0.000 0.863 57 D CB 1.979 42.836 40.800 0.095 0.000 1.156 57 D HN 0.557 nan 8.370 nan 0.000 0.450 58 V N 6.759 126.719 119.914 0.077 0.000 2.405 58 V HA 0.172 4.291 4.120 -0.002 0.000 0.264 58 V C -1.686 174.440 176.094 0.053 0.000 1.048 58 V CA -1.173 61.161 62.300 0.057 0.000 0.966 58 V CB 0.826 32.681 31.823 0.054 0.000 1.015 58 V HN 0.446 nan 8.190 nan 0.000 0.477 59 P HA 0.141 nan 4.420 nan 0.000 0.271 59 P C 0.054 177.378 177.300 0.041 0.000 1.216 59 P CA -0.055 63.069 63.100 0.040 0.000 0.771 59 P CB 0.389 32.109 31.700 0.033 0.000 0.864 60 N N 1.086 119.811 118.700 0.041 0.000 2.771 60 N HA -0.169 4.570 4.740 -0.002 0.000 0.249 60 N C -0.547 174.995 175.510 0.054 0.000 1.069 60 N CA 0.579 53.655 53.050 0.044 0.000 0.688 60 N CB -1.759 36.751 38.487 0.040 0.000 0.928 60 N HN 0.449 nan 8.380 nan 0.000 0.551 61 D N 0.117 120.553 120.400 0.059 0.000 2.688 61 D HA 0.155 4.794 4.640 -0.002 0.000 0.228 61 D C -0.457 175.894 176.300 0.085 0.000 1.116 61 D CA 0.100 54.145 54.000 0.074 0.000 1.023 61 D CB -0.325 40.523 40.800 0.079 0.000 1.100 61 D HN 0.282 nan 8.370 nan 0.000 0.487 62 S N 2.212 117.964 115.700 0.086 0.000 2.558 62 S HA 0.102 4.571 4.470 -0.002 0.000 0.288 62 S C -2.175 172.502 174.600 0.128 0.000 1.318 62 S CA -0.788 57.468 58.200 0.093 0.000 1.056 62 S CB 0.589 63.843 63.200 0.091 0.000 0.853 62 S HN 0.368 nan 8.310 nan 0.000 0.505 63 P HA 0.143 nan 4.420 nan 0.000 0.271 63 P C -0.675 176.747 177.300 0.204 0.000 1.226 63 P CA -0.278 62.909 63.100 0.146 0.000 0.765 63 P CB 0.171 31.925 31.700 0.091 0.000 0.835 64 F N 5.037 125.037 119.950 0.083 0.000 2.439 64 F HA 0.101 4.628 4.527 -0.001 0.000 0.356 64 F C 1.464 177.304 175.800 0.067 0.000 1.161 64 F CA 0.401 58.453 58.000 0.086 0.000 1.151 64 F CB -0.602 38.471 39.000 0.121 0.000 1.222 64 F HN 0.546 nan 8.300 nan 0.000 0.558 65 Q N 2.667 122.336 119.800 -0.218 0.000 2.242 65 Q HA -0.378 3.961 4.340 -0.002 0.000 0.398 65 Q C 1.340 177.294 176.000 -0.077 0.000 0.872 65 Q CA 2.683 58.356 55.803 -0.218 0.000 0.979 65 Q CB -1.347 27.164 28.738 -0.379 0.000 2.023 65 Q HN 0.731 nan 8.270 nan 0.000 0.895 66 I N 0.047 120.583 120.570 -0.058 0.000 2.947 66 I HA 0.016 4.185 4.170 -0.002 0.000 0.263 66 I C 0.598 176.742 176.117 0.046 0.000 1.130 66 I CA 0.172 61.469 61.300 -0.005 0.000 1.448 66 I CB 0.564 38.555 38.000 -0.015 0.000 1.222 66 I HN 0.098 nan 8.210 nan 0.000 0.453 67 V N 3.097 123.063 119.914 0.086 0.000 2.872 67 V HA -0.173 3.946 4.120 -0.002 0.000 0.302 67 V C 0.114 176.294 176.094 0.143 0.000 1.166 67 V CA 0.808 63.191 62.300 0.139 0.000 1.298 67 V CB -0.426 31.538 31.823 0.235 0.000 0.894 67 V HN 0.282 nan 8.190 nan 0.000 0.509 68 K N 3.669 124.142 120.400 0.122 0.000 2.259 68 K HA 0.434 4.753 4.320 -0.002 0.000 0.252 68 K C 0.185 176.858 176.600 0.122 0.000 0.936 68 K CA -0.870 55.480 56.287 0.104 0.000 0.810 68 K CB 1.173 33.709 32.500 0.060 0.000 1.143 68 K HN 0.704 nan 8.250 nan 0.000 0.427 69 N N 1.343 120.116 118.700 0.121 0.000 2.740 69 N HA -0.127 4.612 4.740 -0.002 0.000 0.248 69 N C -1.836 173.797 175.510 0.204 0.000 1.062 69 N CA 0.414 53.544 53.050 0.134 0.000 0.704 69 N CB -0.869 37.673 38.487 0.092 0.000 0.968 69 N HN 0.559 nan 8.380 nan 0.000 0.547 70 P HA -0.179 nan 4.420 nan 0.000 0.216 70 P C 1.282 178.727 177.300 0.242 0.000 1.153 70 P CA 1.312 64.621 63.100 0.348 0.000 0.848 70 P CB 0.125 32.014 31.700 0.315 0.000 0.787 71 R N -0.158 120.418 120.500 0.126 0.000 2.073 71 R HA 0.026 4.365 4.340 -0.002 0.000 0.229 71 R C 2.702 179.014 176.300 0.020 0.000 1.120 71 R CA 1.419 57.539 56.100 0.033 0.000 0.967 71 R CB -0.777 29.550 30.300 0.045 0.000 0.862 71 R HN 0.195 nan 8.270 nan 0.000 0.436 72 S N 0.458 116.217 115.700 0.098 0.000 2.383 72 S HA -0.061 4.408 4.470 -0.002 0.000 0.227 72 S C 2.084 176.799 174.600 0.191 0.000 1.026 72 S CA 0.951 59.240 58.200 0.149 0.000 0.981 72 S CB 0.018 63.337 63.200 0.198 0.000 0.818 72 S HN 0.058 nan 8.310 nan 0.000 0.472 73 V N 1.475 121.550 119.914 0.267 0.000 2.453 73 V HA -0.040 4.079 4.120 -0.002 0.000 0.247 73 V C 2.561 178.591 176.094 -0.106 0.000 1.048 73 V CA 1.766 64.237 62.300 0.285 0.000 1.049 73 V CB -1.295 30.812 31.823 0.473 0.000 0.672 73 V HN 0.564 nan 8.190 nan 0.000 0.457 74 G N -0.036 108.519 108.800 -0.409 0.000 2.402 74 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 74 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 74 G C 1.591 176.324 174.900 -0.278 0.000 1.162 74 G CA 1.081 45.610 45.100 -0.951 0.000 0.777 74 G HN 0.436 nan 8.290 nan 0.000 0.539 75 K N 1.377 121.645 120.400 -0.219 0.000 2.002 75 K HA 0.123 4.442 4.320 -0.002 0.000 0.209 75 K C 2.715 179.175 176.600 -0.233 0.000 1.048 75 K CA 1.662 57.843 56.287 -0.176 0.000 0.930 75 K CB -0.962 31.481 32.500 -0.094 0.000 0.714 75 K HN 0.151 nan 8.250 nan 0.000 0.438 76 A N 1.405 124.033 122.820 -0.320 0.000 1.884 76 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 76 A C 2.040 179.387 177.584 -0.395 0.000 1.197 76 A CA 2.223 53.958 52.037 -0.503 0.000 0.637 76 A CB -0.937 17.192 19.000 -1.453 0.000 0.827 76 A HN 0.507 nan 8.150 nan 0.000 0.450 77 N N -0.636 117.853 118.700 -0.353 0.000 2.166 77 N HA -0.173 4.566 4.740 -0.002 0.000 0.186 77 N C 1.792 177.131 175.510 -0.285 0.000 1.019 77 N CA 1.487 54.463 53.050 -0.123 0.000 0.856 77 N CB -0.368 38.230 38.487 0.185 0.000 0.993 77 N HN 0.793 nan 8.380 nan 0.000 0.426 78 E N 1.132 120.966 120.200 -0.611 0.000 2.118 78 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 78 E C 1.880 178.062 176.600 -0.696 0.000 0.992 78 E CA 1.106 56.666 56.400 -1.401 0.000 0.804 78 E CB 0.006 28.871 29.700 -1.391 0.000 0.741 78 E HN 0.361 nan 8.360 nan 0.000 0.458 79 Q N -0.123 119.454 119.800 -0.371 0.000 2.311 79 Q HA -0.118 4.221 4.340 -0.002 0.000 0.203 79 Q C 2.095 178.030 176.000 -0.109 0.000 0.954 79 Q CA 0.550 56.242 55.803 -0.185 0.000 0.885 79 Q CB 0.101 28.806 28.738 -0.055 0.000 0.963 79 Q HN 0.324 nan 8.270 nan 0.000 0.471 80 L N 0.304 121.475 121.223 -0.087 0.000 2.049 80 L HA 0.100 4.439 4.340 -0.002 0.000 0.203 80 L C 2.226 179.063 176.870 -0.054 0.000 1.074 80 L CA 2.010 56.842 54.840 -0.014 0.000 0.749 80 L CB -0.899 41.178 42.059 0.031 0.000 0.907 80 L HN 0.179 nan 8.230 nan 0.000 0.439 81 A N -0.247 122.516 122.820 -0.096 0.000 1.948 81 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 81 A C 2.392 179.936 177.584 -0.067 0.000 1.177 81 A CA 2.044 54.052 52.037 -0.048 0.000 0.636 81 A CB -1.187 17.758 19.000 -0.091 0.000 0.815 81 A HN 0.594 nan 8.150 nan 0.000 0.449 82 A N -0.955 121.780 122.820 -0.142 0.000 1.968 82 A HA 0.140 4.459 4.320 -0.002 0.000 0.217 82 A C 2.176 179.721 177.584 -0.064 0.000 1.169 82 A CA 1.489 53.464 52.037 -0.103 0.000 0.638 82 A CB -0.580 18.336 19.000 -0.141 0.000 0.812 82 A HN 0.350 nan 8.150 nan 0.000 0.446 83 V N -0.570 119.297 119.914 -0.079 0.000 2.323 83 V HA -0.183 3.936 4.120 -0.002 0.000 0.244 83 V C 2.549 178.598 176.094 -0.074 0.000 1.041 83 V CA 1.742 63.982 62.300 -0.100 0.000 1.025 83 V CB -0.715 30.991 31.823 -0.195 0.000 0.656 83 V HN 0.350 nan 8.190 nan 0.000 0.451 84 V N 0.657 120.545 119.914 -0.043 0.000 2.214 84 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 84 V C 2.745 178.860 176.094 0.035 0.000 1.051 84 V CA 2.363 64.666 62.300 0.005 0.000 1.003 84 V CB -1.315 30.544 31.823 0.060 0.000 0.635 84 V HN 0.561 nan 8.190 nan 0.000 0.447 85 A N -0.547 122.304 122.820 0.052 0.000 2.148 85 A HA -0.296 4.023 4.320 -0.002 0.000 0.222 85 A C 2.115 179.721 177.584 0.037 0.000 1.161 85 A CA 2.265 54.340 52.037 0.062 0.000 0.662 85 A CB -0.534 18.500 19.000 0.056 0.000 0.799 85 A HN 0.674 nan 8.150 nan 0.000 0.466 86 E N -0.223 119.990 120.200 0.021 0.000 2.086 86 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 86 E C 2.092 178.710 176.600 0.030 0.000 0.975 86 E CA 1.876 58.288 56.400 0.021 0.000 0.813 86 E CB -0.367 29.345 29.700 0.019 0.000 0.768 86 E HN 0.610 nan 8.360 nan 0.000 0.457 87 T N -1.846 112.726 114.554 0.030 0.000 3.043 87 T HA 0.016 4.365 4.350 -0.002 0.000 0.263 87 T C 1.638 176.365 174.700 0.044 0.000 1.094 87 T CA 0.255 62.377 62.100 0.037 0.000 1.127 87 T CB -0.010 68.878 68.868 0.033 0.000 0.905 87 T HN -0.029 nan 8.240 nan 0.000 0.490 88 Q N 1.177 121.010 119.800 0.055 0.000 2.172 88 Q HA 0.070 4.409 4.340 -0.002 0.000 0.200 88 Q C 2.243 178.277 176.000 0.056 0.000 0.964 88 Q CA 1.016 56.875 55.803 0.092 0.000 0.855 88 Q CB -0.267 28.563 28.738 0.153 0.000 0.918 88 Q HN 0.620 nan 8.270 nan 0.000 0.444 89 K N 0.871 121.290 120.400 0.032 0.000 2.032 89 K HA -0.111 4.208 4.320 -0.002 0.000 0.209 89 K C 1.188 177.798 176.600 0.016 0.000 1.048 89 K CA 1.198 57.490 56.287 0.009 0.000 0.927 89 K CB 0.107 32.614 32.500 0.011 0.000 0.712 89 K HN 0.167 nan 8.250 nan 0.000 0.441 90 N N -0.033 118.684 118.700 0.028 0.000 2.521 90 N HA -0.016 4.723 4.740 -0.002 0.000 0.188 90 N C 0.404 175.938 175.510 0.039 0.000 1.146 90 N CA 1.119 54.186 53.050 0.028 0.000 0.893 90 N CB 0.669 39.172 38.487 0.027 0.000 0.975 90 N HN 0.445 nan 8.380 nan 0.000 0.451 91 G N 1.324 110.157 108.800 0.055 0.000 2.325 91 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 91 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 91 G C -0.016 174.934 174.900 0.083 0.000 1.108 91 G CA 0.377 45.524 45.100 0.079 0.000 0.881 91 G HN 0.508 nan 8.290 nan 0.000 0.494 92 T N -1.966 112.637 114.554 0.082 0.000 2.906 92 T HA 0.761 5.110 4.350 -0.002 0.000 0.295 92 T C 0.176 174.912 174.700 0.060 0.000 1.061 92 T CA -1.051 61.087 62.100 0.063 0.000 1.000 92 T CB 2.185 71.075 68.868 0.037 0.000 1.103 92 T HN 0.633 nan 8.240 nan 0.000 0.486 93 I N 3.021 123.613 120.570 0.037 0.000 2.395 93 I HA 0.304 4.473 4.170 -0.002 0.000 0.289 93 I C 0.708 176.802 176.117 -0.040 0.000 1.023 93 I CA -0.659 60.651 61.300 0.018 0.000 1.350 93 I CB 1.482 39.509 38.000 0.046 0.000 1.409 93 I HN 0.862 nan 8.210 nan 0.000 0.507 94 S N 6.008 121.674 115.700 -0.058 0.000 2.466 94 S HA 0.460 4.929 4.470 -0.002 0.000 0.313 94 S C -0.509 174.061 174.600 -0.051 0.000 1.078 94 S CA -0.770 57.393 58.200 -0.062 0.000 1.115 94 S CB 0.473 63.632 63.200 -0.067 0.000 1.006 94 S HN 0.320 nan 8.310 nan 0.000 0.487 95 V N 4.235 124.129 119.914 -0.033 0.000 2.364 95 V HA 0.353 4.472 4.120 -0.002 0.000 0.272 95 V C -0.062 176.034 176.094 0.003 0.000 1.036 95 V CA -0.637 61.663 62.300 0.001 0.000 0.880 95 V CB 1.105 32.936 31.823 0.013 0.000 0.991 95 V HN 0.764 nan 8.190 nan 0.000 0.460 96 V N 6.941 126.869 119.914 0.023 0.000 2.384 96 V HA 0.413 4.532 4.120 -0.002 0.000 0.287 96 V C -0.046 176.080 176.094 0.054 0.000 1.020 96 V CA -0.503 61.824 62.300 0.046 0.000 0.850 96 V CB 1.587 33.458 31.823 0.079 0.000 0.987 96 V HN 0.653 nan 8.190 nan 0.000 0.436 97 L N 5.176 126.430 121.223 0.053 0.000 2.260 97 L HA 0.640 4.979 4.340 -0.002 0.000 0.289 97 L C 0.966 177.887 176.870 0.085 0.000 1.057 97 L CA 0.012 54.884 54.840 0.053 0.000 0.811 97 L CB 0.850 42.934 42.059 0.043 0.000 1.184 97 L HN 0.736 nan 8.230 nan 0.000 0.429 98 G N 1.675 110.527 108.800 0.086 0.000 2.488 98 G HA2 0.523 4.482 3.960 -0.002 0.000 0.318 98 G HA3 0.523 4.482 3.960 -0.002 0.000 0.318 98 G C 0.519 175.485 174.900 0.111 0.000 1.188 98 G CA -0.097 45.074 45.100 0.118 0.000 0.944 98 G HN 0.722 nan 8.290 nan 0.000 0.495 99 G N -0.202 108.678 108.800 0.132 0.000 2.050 99 G HA2 0.080 4.039 3.960 -0.002 0.000 0.870 99 G HA3 0.080 4.039 3.960 -0.002 0.000 0.870 99 G C 0.407 175.373 174.900 0.110 0.000 1.259 99 G CA 0.687 45.853 45.100 0.111 0.000 1.276 99 G HN 1.065 nan 8.290 nan 0.000 0.686 100 D N -2.749 117.716 120.400 0.107 0.000 2.478 100 D HA -0.056 4.583 4.640 -0.002 0.000 0.234 100 D C 1.144 177.597 176.300 0.256 0.000 1.154 100 D CA 0.481 54.571 54.000 0.150 0.000 0.874 100 D CB 0.213 41.061 40.800 0.081 0.000 1.198 100 D HN 0.558 nan 8.370 nan 0.000 0.455 101 H N 0.682 119.867 119.070 0.192 0.000 2.460 101 H HA -0.188 4.367 4.556 -0.002 0.000 0.297 101 H C 1.979 177.431 175.328 0.207 0.000 1.103 101 H CA 0.993 57.146 56.048 0.175 0.000 1.292 101 H CB 0.218 30.085 29.762 0.175 0.000 1.376 101 H HN 0.604 nan 8.280 nan 0.000 0.531 102 S N -0.007 115.904 115.700 0.352 0.000 2.484 102 S HA -0.187 4.282 4.470 -0.002 0.000 0.250 102 S C 1.659 176.390 174.600 0.218 0.000 0.995 102 S CA 1.024 59.374 58.200 0.251 0.000 0.967 102 S CB -0.205 63.153 63.200 0.264 0.000 0.752 102 S HN 0.346 nan 8.310 nan 0.000 0.517 103 M N 0.811 120.553 119.600 0.237 0.000 2.563 103 M HA 0.379 4.858 4.480 -0.002 0.000 0.231 103 M C 2.087 178.505 176.300 0.196 0.000 1.136 103 M CA 0.269 55.663 55.300 0.157 0.000 1.026 103 M CB -1.459 31.215 32.600 0.123 0.000 1.597 103 M HN 0.537 nan 8.290 nan 0.000 0.495 104 A N 1.012 123.976 122.820 0.239 0.000 1.898 104 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 104 A C 2.155 179.867 177.584 0.214 0.000 1.181 104 A CA 1.049 53.230 52.037 0.240 0.000 0.620 104 A CB -0.571 18.568 19.000 0.231 0.000 0.819 104 A HN 0.442 nan 8.150 nan 0.000 0.442 105 I N -0.099 120.594 120.570 0.205 0.000 2.181 105 I HA -0.322 3.847 4.170 -0.002 0.000 0.247 105 I C 2.544 178.836 176.117 0.292 0.000 1.081 105 I CA 1.491 62.915 61.300 0.206 0.000 1.340 105 I CB -0.567 37.532 38.000 0.164 0.000 1.036 105 I HN 0.417 nan 8.210 nan 0.000 0.417 106 G N -1.016 107.950 108.800 0.276 0.000 2.426 106 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.214 106 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.214 106 G C 1.706 176.728 174.900 0.203 0.000 1.156 106 G CA 0.731 45.991 45.100 0.266 0.000 0.802 106 G HN 0.368 nan 8.290 nan 0.000 0.534 107 S N 0.149 115.967 115.700 0.196 0.000 2.368 107 S HA -0.012 4.457 4.470 -0.002 0.000 0.225 107 S C 2.312 177.053 174.600 0.235 0.000 1.030 107 S CA 0.936 59.275 58.200 0.230 0.000 0.999 107 S CB -0.230 63.145 63.200 0.291 0.000 0.844 107 S HN 0.330 nan 8.310 nan 0.000 0.459 108 I N 0.507 121.130 120.570 0.089 0.000 2.716 108 I HA -0.017 4.152 4.170 -0.002 0.000 0.259 108 I C 2.392 178.584 176.117 0.125 0.000 1.172 108 I CA 0.477 61.740 61.300 -0.062 0.000 1.478 108 I CB -0.281 37.623 38.000 -0.160 0.000 1.104 108 I HN 0.267 nan 8.210 nan 0.000 0.439 109 S N 0.920 116.734 115.700 0.190 0.000 2.368 109 S HA -0.074 4.395 4.470 -0.002 0.000 0.224 109 S C 2.114 176.858 174.600 0.241 0.000 1.029 109 S CA 1.392 59.738 58.200 0.244 0.000 0.988 109 S CB -0.439 63.002 63.200 0.402 0.000 0.838 109 S HN 0.601 nan 8.310 nan 0.000 0.462 110 G N 0.146 109.081 108.800 0.226 0.000 2.422 110 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 110 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 110 G C 1.150 176.194 174.900 0.240 0.000 1.146 110 G CA 0.792 46.001 45.100 0.182 0.000 0.769 110 G HN 0.634 nan 8.290 nan 0.000 0.547 111 H N 0.387 119.554 119.070 0.161 0.000 2.389 111 H HA 0.091 4.646 4.556 -0.002 0.000 0.299 111 H C 2.714 178.156 175.328 0.190 0.000 1.081 111 H CA 0.699 56.871 56.048 0.206 0.000 1.345 111 H CB 0.191 30.124 29.762 0.285 0.000 1.393 111 H HN 0.371 nan 8.280 nan 0.000 0.520 112 A N 0.790 123.705 122.820 0.160 0.000 2.119 112 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 112 A C 2.322 179.957 177.584 0.084 0.000 1.153 112 A CA 0.439 52.513 52.037 0.063 0.000 0.692 112 A CB -0.238 18.793 19.000 0.053 0.000 0.799 112 A HN 0.402 nan 8.150 nan 0.000 0.458 113 R N -0.622 119.946 120.500 0.114 0.000 2.073 113 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 113 R C 1.767 178.093 176.300 0.044 0.000 1.134 113 R CA 1.729 57.879 56.100 0.084 0.000 0.952 113 R CB -0.368 29.988 30.300 0.094 0.000 0.850 113 R HN 0.407 nan 8.270 nan 0.000 0.433 114 V N -0.889 119.050 119.914 0.042 0.000 2.878 114 V HA -0.060 4.059 4.120 -0.002 0.000 0.250 114 V C 0.183 176.134 176.094 -0.238 0.000 1.075 114 V CA 1.082 63.327 62.300 -0.091 0.000 1.096 114 V CB -0.321 31.438 31.823 -0.106 0.000 0.724 114 V HN 0.327 nan 8.190 nan 0.000 0.467 115 H N 0.362 119.469 119.070 0.062 0.000 2.439 115 H HA 0.236 4.791 4.556 -0.002 0.000 0.228 115 H C -1.848 173.449 175.328 -0.051 0.000 1.423 115 H CA -1.315 54.733 56.048 0.001 0.000 1.386 115 H CB 1.058 30.802 29.762 -0.031 0.000 1.641 115 H HN 0.131 nan 8.280 nan 0.000 0.508 116 P HA -0.177 nan 4.420 nan 0.000 0.223 116 P C 0.593 177.908 177.300 0.026 0.000 1.144 116 P CA 1.208 64.331 63.100 0.037 0.000 0.783 116 P CB 0.451 32.170 31.700 0.033 0.000 0.771 117 D N -0.365 120.059 120.400 0.040 0.000 2.395 117 D HA 0.047 4.686 4.640 -0.002 0.000 0.226 117 D C 0.821 177.124 176.300 0.004 0.000 1.146 117 D CA -0.437 53.576 54.000 0.023 0.000 0.830 117 D CB -0.673 40.147 40.800 0.033 0.000 0.958 117 D HN 0.129 nan 8.370 nan 0.000 0.501 118 L N 0.426 121.633 121.223 -0.027 0.000 2.475 118 L HA 0.454 4.793 4.340 -0.002 0.000 0.253 118 L C 0.244 177.107 176.870 -0.012 0.000 1.198 118 L CA -1.260 53.541 54.840 -0.066 0.000 0.814 118 L CB 0.570 42.484 42.059 -0.240 0.000 1.134 118 L HN 0.182 nan 8.230 nan 0.000 0.478 119 C N -0.486 118.833 119.300 0.033 0.000 2.771 119 C HA 0.982 5.441 4.460 -0.002 0.000 0.333 119 C C -0.229 174.841 174.990 0.134 0.000 1.267 119 C CA -0.844 58.221 59.018 0.077 0.000 1.721 119 C CB 1.151 28.950 27.740 0.097 0.000 2.222 119 C HN 0.818 nan 8.230 nan 0.000 0.485 120 V N 1.443 121.444 119.914 0.144 0.000 2.733 120 V HA 0.476 4.595 4.120 -0.002 0.000 0.306 120 V C -0.608 175.591 176.094 0.176 0.000 1.084 120 V CA -0.264 62.161 62.300 0.209 0.000 0.905 120 V CB 1.706 33.665 31.823 0.226 0.000 1.010 120 V HN 0.852 nan 8.190 nan 0.000 0.424 121 I N 3.845 124.528 120.570 0.189 0.000 2.359 121 I HA 0.263 4.432 4.170 -0.002 0.000 0.284 121 I C -0.535 175.688 176.117 0.175 0.000 1.018 121 I CA -0.168 61.205 61.300 0.122 0.000 1.173 121 I CB 1.050 39.085 38.000 0.059 0.000 1.326 121 I HN 0.678 nan 8.210 nan 0.000 0.462 122 W N 8.156 129.421 121.300 -0.057 0.000 2.226 122 W HA 0.307 4.966 4.660 -0.002 0.000 0.379 122 W C -0.843 175.709 176.519 0.055 0.000 0.923 122 W CA -0.433 56.920 57.345 0.013 0.000 1.524 122 W CB 1.062 30.480 29.460 -0.070 0.000 1.552 122 W HN 0.144 nan 8.180 nan 0.000 0.337 123 V N 6.624 126.472 119.914 -0.109 0.000 2.352 123 V HA 0.063 4.182 4.120 -0.002 0.000 0.253 123 V C 0.097 175.968 176.094 -0.371 0.000 1.083 123 V CA 0.796 62.890 62.300 -0.344 0.000 0.993 123 V CB 0.314 31.588 31.823 -0.915 0.000 1.111 123 V HN 0.368 nan 8.190 nan 0.000 0.490 124 D N 3.395 123.756 120.400 -0.066 0.000 2.663 124 D HA 0.403 5.042 4.640 -0.002 0.000 0.233 124 D C 0.456 176.773 176.300 0.027 0.000 1.240 124 D CA -0.043 53.967 54.000 0.017 0.000 0.774 124 D CB 2.450 43.397 40.800 0.246 0.000 1.443 124 D HN 0.315 nan 8.370 nan 0.000 0.441 125 A N 1.560 124.343 122.820 -0.062 0.000 2.168 125 A HA 0.089 4.408 4.320 -0.002 0.000 0.215 125 A C 0.216 177.474 177.584 -0.544 0.000 1.152 125 A CA 1.127 52.986 52.037 -0.298 0.000 0.716 125 A CB -0.397 18.371 19.000 -0.387 0.000 0.794 125 A HN 0.551 nan 8.150 nan 0.000 0.465 126 H N -3.220 115.886 119.070 0.059 0.000 2.855 126 H HA 0.451 5.006 4.556 -0.002 0.000 0.363 126 H C 1.173 176.497 175.328 -0.008 0.000 1.185 126 H CA 0.061 56.113 56.048 0.005 0.000 1.174 126 H CB 1.139 30.915 29.762 0.023 0.000 1.857 126 H HN 0.079 nan 8.280 nan 0.000 0.565 127 T N -2.970 111.534 114.554 -0.084 0.000 3.065 127 T HA 0.012 4.361 4.350 -0.002 0.000 0.252 127 T C -0.056 174.578 174.700 -0.110 0.000 1.099 127 T CA 0.138 62.003 62.100 -0.392 0.000 1.063 127 T CB -0.331 68.120 68.868 -0.694 0.000 0.948 127 T HN 0.625 nan 8.240 nan 0.000 0.506 128 D N 0.680 121.106 120.400 0.044 0.000 2.704 128 D HA -0.158 4.481 4.640 -0.002 0.000 0.232 128 D C -0.053 176.194 176.300 -0.089 0.000 1.183 128 D CA 0.452 54.471 54.000 0.032 0.000 0.647 128 D CB -1.508 39.437 40.800 0.243 0.000 1.013 128 D HN 0.610 nan 8.370 nan 0.000 0.415 129 I N -0.507 119.997 120.570 -0.110 0.000 3.241 129 I HA 0.029 4.198 4.170 -0.002 0.000 0.333 129 I C 0.113 176.173 176.117 -0.096 0.000 1.534 129 I CA -0.366 60.862 61.300 -0.120 0.000 0.979 129 I CB 0.080 38.008 38.000 -0.121 0.000 1.497 129 I HN -0.111 nan 8.210 nan 0.000 0.530 130 N N 1.318 119.965 118.700 -0.088 0.000 2.408 130 N HA 0.285 5.024 4.740 -0.002 0.000 0.260 130 N C 0.067 175.490 175.510 -0.145 0.000 1.242 130 N CA 0.300 53.299 53.050 -0.086 0.000 0.959 130 N CB 1.330 39.777 38.487 -0.068 0.000 1.201 130 N HN 0.260 nan 8.380 nan 0.000 0.511 131 T N -2.753 111.704 114.554 -0.160 0.000 2.950 131 T HA 0.428 4.777 4.350 -0.002 0.000 0.288 131 T C -2.157 172.411 174.700 -0.220 0.000 1.035 131 T CA -1.881 60.033 62.100 -0.311 0.000 1.028 131 T CB 2.004 70.751 68.868 -0.202 0.000 1.109 131 T HN 0.101 nan 8.240 nan 0.000 0.514 132 P HA 0.094 nan 4.420 nan 0.000 0.229 132 P C 0.931 178.203 177.300 -0.048 0.000 1.150 132 P CA 0.764 63.806 63.100 -0.098 0.000 0.765 132 P CB -0.067 31.614 31.700 -0.032 0.000 0.783 133 L N -2.367 118.829 121.223 -0.045 0.000 2.590 133 L HA 0.115 4.454 4.340 -0.002 0.000 0.227 133 L C 1.747 178.598 176.870 -0.032 0.000 1.099 133 L CA 1.076 55.903 54.840 -0.021 0.000 0.872 133 L CB -0.583 41.486 42.059 0.017 0.000 1.088 133 L HN 0.054 nan 8.230 nan 0.000 0.479 134 T N -5.126 109.403 114.554 -0.042 0.000 2.985 134 T HA 0.093 4.442 4.350 -0.002 0.000 0.254 134 T C 0.828 175.505 174.700 -0.037 0.000 1.021 134 T CA -0.140 61.937 62.100 -0.038 0.000 0.957 134 T CB -0.227 68.622 68.868 -0.032 0.000 1.047 134 T HN 0.063 nan 8.240 nan 0.000 0.511 135 T N 1.747 116.278 114.554 -0.038 0.000 2.918 135 T HA 0.353 4.702 4.350 -0.002 0.000 0.302 135 T C 0.937 175.626 174.700 -0.019 0.000 1.045 135 T CA -0.539 61.545 62.100 -0.027 0.000 1.114 135 T CB 1.427 70.285 68.868 -0.017 0.000 0.965 135 T HN 0.086 nan 8.240 nan 0.000 0.540 136 S N 0.961 116.652 115.700 -0.014 0.000 2.524 136 S HA 0.161 4.630 4.470 -0.002 0.000 0.216 136 S C 0.987 175.586 174.600 -0.001 0.000 0.987 136 S CA -0.290 57.904 58.200 -0.010 0.000 0.909 136 S CB 0.067 63.261 63.200 -0.010 0.000 0.781 136 S HN 0.914 nan 8.310 nan 0.000 0.521 137 S N -0.314 115.390 115.700 0.007 0.000 2.570 137 S HA 0.666 5.135 4.470 -0.002 0.000 0.286 137 S C 0.506 175.124 174.600 0.030 0.000 1.099 137 S CA -0.553 57.660 58.200 0.022 0.000 0.913 137 S CB 1.576 64.798 63.200 0.038 0.000 1.085 137 S HN 0.110 nan 8.310 nan 0.000 0.480 138 G N 0.979 109.802 108.800 0.039 0.000 3.210 138 G HA2 0.112 4.071 3.960 -0.002 0.000 0.220 138 G HA3 0.112 4.071 3.960 -0.002 0.000 0.220 138 G C -0.048 174.897 174.900 0.075 0.000 1.200 138 G CA -0.532 44.600 45.100 0.054 0.000 0.834 138 G HN 0.667 nan 8.290 nan 0.000 0.524 139 N N 0.901 119.657 118.700 0.093 0.000 2.452 139 N HA 0.115 4.854 4.740 -0.002 0.000 0.266 139 N C 1.075 176.697 175.510 0.186 0.000 1.175 139 N CA -0.068 53.084 53.050 0.170 0.000 0.945 139 N CB 1.844 40.510 38.487 0.299 0.000 1.063 139 N HN 0.068 nan 8.380 nan 0.000 0.472 140 L N 1.781 123.107 121.223 0.171 0.000 2.554 140 L HA -0.039 4.300 4.340 -0.002 0.000 0.226 140 L C 1.874 178.846 176.870 0.170 0.000 1.137 140 L CA 0.423 55.327 54.840 0.105 0.000 0.863 140 L CB -0.362 41.735 42.059 0.063 0.000 0.985 140 L HN 0.691 nan 8.230 nan 0.000 0.451 141 H N -2.049 117.055 119.070 0.057 0.000 2.495 141 H HA 0.058 4.613 4.556 -0.002 0.000 0.287 141 H C 1.524 176.917 175.328 0.109 0.000 1.033 141 H CA 0.594 56.706 56.048 0.107 0.000 1.307 141 H CB -0.025 29.798 29.762 0.102 0.000 1.401 141 H HN 0.144 nan 8.280 nan 0.000 0.555 142 G N 0.258 108.922 108.800 -0.227 0.000 4.294 142 G HA2 0.193 4.152 3.960 -0.002 0.000 0.301 142 G HA3 0.193 4.152 3.960 -0.002 0.000 0.301 142 G C 0.131 174.982 174.900 -0.082 0.000 1.321 142 G CA -0.375 44.576 45.100 -0.249 0.000 1.190 142 G HN 0.525 nan 8.290 nan 0.000 0.600 143 Q N -1.303 118.486 119.800 -0.019 0.000 1.891 143 Q HA 0.025 4.364 4.340 -0.002 0.000 0.206 143 Q C -1.545 174.479 176.000 0.040 0.000 0.710 143 Q CA -0.366 55.437 55.803 -0.000 0.000 0.840 143 Q CB 0.273 29.038 28.738 0.045 0.000 1.211 143 Q HN 0.166 nan 8.270 nan 0.000 0.424 144 P HA -0.272 nan 4.420 nan 0.000 0.226 144 P C 1.547 178.868 177.300 0.035 0.000 1.154 144 P CA 1.847 64.980 63.100 0.054 0.000 0.918 144 P CB 0.008 31.812 31.700 0.173 0.000 0.790 145 V N -0.863 118.973 119.914 -0.130 0.000 2.515 145 V HA -0.218 3.901 4.120 -0.002 0.000 0.250 145 V C 2.405 178.446 176.094 -0.089 0.000 1.058 145 V CA 1.950 64.109 62.300 -0.235 0.000 1.064 145 V CB -1.782 29.760 31.823 -0.467 0.000 0.675 145 V HN 0.144 nan 8.190 nan 0.000 0.461 146 A N -0.417 122.370 122.820 -0.054 0.000 2.019 146 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 146 A C 1.929 179.424 177.584 -0.149 0.000 1.164 146 A CA 1.675 53.629 52.037 -0.139 0.000 0.644 146 A CB -0.592 18.225 19.000 -0.305 0.000 0.805 146 A HN 0.504 nan 8.150 nan 0.000 0.449 147 F N -0.743 119.106 119.950 -0.169 0.000 2.569 147 F HA 0.180 4.706 4.527 -0.002 0.000 0.295 147 F C 1.882 177.665 175.800 -0.028 0.000 1.115 147 F CA 0.458 58.410 58.000 -0.079 0.000 1.450 147 F CB -0.183 38.710 39.000 -0.177 0.000 1.107 147 F HN 0.078 nan 8.300 nan 0.000 0.563 148 L N -0.673 120.626 121.223 0.126 0.000 2.162 148 L HA -0.005 4.334 4.340 -0.002 0.000 0.205 148 L C 0.895 177.778 176.870 0.022 0.000 1.086 148 L CA 0.239 55.115 54.840 0.060 0.000 0.778 148 L CB -0.368 41.709 42.059 0.030 0.000 0.928 148 L HN -0.077 nan 8.230 nan 0.000 0.446 149 L N 0.986 122.209 121.223 -0.001 0.000 2.525 149 L HA -0.108 4.231 4.340 -0.002 0.000 0.278 149 L C 1.397 178.265 176.870 -0.004 0.000 1.218 149 L CA 0.344 55.177 54.840 -0.013 0.000 0.878 149 L CB 0.504 42.549 42.059 -0.024 0.000 1.127 149 L HN 0.201 nan 8.230 nan 0.000 0.492 150 K N 2.024 122.417 120.400 -0.012 0.000 2.062 150 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 150 K C 1.519 178.105 176.600 -0.024 0.000 1.051 150 K CA 1.206 57.483 56.287 -0.016 0.000 0.941 150 K CB 0.121 32.612 32.500 -0.015 0.000 0.719 150 K HN 0.512 nan 8.250 nan 0.000 0.440 151 E N 0.592 120.778 120.200 -0.022 0.000 2.401 151 E HA -0.120 4.229 4.350 -0.002 0.000 0.199 151 E C 0.950 177.536 176.600 -0.023 0.000 1.023 151 E CA 0.635 57.019 56.400 -0.026 0.000 0.859 151 E CB 0.092 29.775 29.700 -0.027 0.000 0.780 151 E HN 0.060 nan 8.360 nan 0.000 0.523 152 L N 0.038 121.256 121.223 -0.009 0.000 2.640 152 L HA 0.140 4.479 4.340 -0.002 0.000 0.230 152 L C 0.449 177.306 176.870 -0.021 0.000 1.123 152 L CA 0.165 55.022 54.840 0.028 0.000 0.900 152 L CB 0.100 42.208 42.059 0.082 0.000 1.146 152 L HN -0.171 nan 8.230 nan 0.000 0.484 153 K N 0.477 120.827 120.400 -0.083 0.000 2.402 153 K HA 0.344 4.663 4.320 -0.002 0.000 0.285 153 K C 1.001 177.440 176.600 -0.269 0.000 1.054 153 K CA 0.859 57.034 56.287 -0.186 0.000 1.001 153 K CB -0.116 32.315 32.500 -0.116 0.000 0.946 153 K HN 0.240 nan 8.250 nan 0.000 0.473 154 G N 3.783 112.281 108.800 -0.502 0.000 2.142 154 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.225 154 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.225 154 G C 0.310 175.006 174.900 -0.339 0.000 1.015 154 G CA -0.157 44.691 45.100 -0.420 0.000 0.716 154 G HN 0.600 nan 8.290 nan 0.000 0.508 155 K N -0.689 119.471 120.400 -0.400 0.000 2.399 155 K HA 0.425 4.744 4.320 -0.002 0.000 0.204 155 K C 0.325 176.972 176.600 0.079 0.000 1.023 155 K CA 0.500 56.737 56.287 -0.083 0.000 1.127 155 K CB 0.055 32.593 32.500 0.064 0.000 0.856 155 K HN 0.795 nan 8.250 nan 0.000 0.514 156 F N -1.143 118.755 119.950 -0.087 0.000 2.817 156 F HA 0.533 5.059 4.527 -0.002 0.000 0.317 156 F C -2.936 172.845 175.800 -0.033 0.000 1.168 156 F CA -2.400 55.556 58.000 -0.072 0.000 0.911 156 F CB 0.049 38.973 39.000 -0.128 0.000 1.337 156 F HN -0.282 nan 8.300 nan 0.000 0.464 157 P HA 0.208 nan 4.420 nan 0.000 0.276 157 P C -1.136 176.346 177.300 0.303 0.000 1.244 157 P CA -0.212 63.028 63.100 0.233 0.000 0.801 157 P CB 0.922 32.830 31.700 0.346 0.000 1.006 158 D N 0.477 120.969 120.400 0.154 0.000 2.383 158 D HA 0.150 4.789 4.640 -0.002 0.000 0.252 158 D C -0.100 176.148 176.300 -0.086 0.000 1.166 158 D CA 0.172 54.211 54.000 0.066 0.000 0.879 158 D CB 1.049 41.850 40.800 0.002 0.000 1.164 158 D HN 0.016 nan 8.370 nan 0.000 0.462 159 V N 4.829 124.722 119.914 -0.035 0.000 2.427 159 V HA 0.196 4.315 4.120 -0.002 0.000 0.286 159 V C -2.064 173.963 176.094 -0.112 0.000 1.034 159 V CA -1.888 60.189 62.300 -0.372 0.000 0.893 159 V CB 1.437 33.350 31.823 0.151 0.000 0.982 159 V HN 0.359 nan 8.190 nan 0.000 0.452 160 P HA 0.102 nan 4.420 nan 0.000 0.253 160 P C 0.962 178.271 177.300 0.015 0.000 1.159 160 P CA 1.726 64.755 63.100 -0.117 0.000 0.779 160 P CB 0.059 31.685 31.700 -0.122 0.000 0.745 161 G N 2.216 111.004 108.800 -0.019 0.000 2.195 161 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.224 161 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.224 161 G C 0.273 174.983 174.900 -0.317 0.000 0.990 161 G CA -0.539 44.477 45.100 -0.140 0.000 0.639 161 G HN 0.436 nan 8.290 nan 0.000 0.514 162 F N 2.255 122.209 119.950 0.007 0.000 2.923 162 F HA 0.390 4.916 4.527 -0.001 0.000 0.314 162 F C 1.861 177.547 175.800 -0.190 0.000 1.196 162 F CA 0.382 58.286 58.000 -0.160 0.000 1.320 162 F CB 0.921 39.952 39.000 0.051 0.000 0.953 162 F HN 0.218 nan 8.300 nan 0.000 0.505 163 S N -0.245 115.451 115.700 -0.007 0.000 2.478 163 S HA -0.098 4.371 4.470 -0.002 0.000 0.222 163 S C 1.738 176.363 174.600 0.040 0.000 1.008 163 S CA 0.017 58.235 58.200 0.029 0.000 0.928 163 S CB -0.597 62.642 63.200 0.065 0.000 0.781 163 S HN 0.684 nan 8.310 nan 0.000 0.518 164 W N 1.862 123.192 121.300 0.049 0.000 2.770 164 W HA 0.368 5.027 4.660 -0.002 0.000 0.256 164 W C -0.438 176.127 176.519 0.077 0.000 1.291 164 W CA -0.418 56.950 57.345 0.039 0.000 1.396 164 W CB -0.694 28.765 29.460 -0.001 0.000 1.114 164 W HN -0.044 nan 8.180 nan 0.000 0.637 165 V N 3.284 122.757 119.914 -0.735 0.000 2.555 165 V HA 0.148 4.267 4.120 -0.002 0.000 0.286 165 V C 0.182 176.178 176.094 -0.162 0.000 1.044 165 V CA 0.709 62.617 62.300 -0.652 0.000 1.026 165 V CB 1.018 32.435 31.823 -0.677 0.000 0.981 165 V HN -0.024 nan 8.190 nan 0.000 0.480 166 T N 7.033 121.555 114.554 -0.052 0.000 2.892 166 T HA 0.333 4.682 4.350 -0.002 0.000 0.311 166 T C -2.536 172.176 174.700 0.021 0.000 1.033 166 T CA -1.141 60.964 62.100 0.009 0.000 0.991 166 T CB 1.342 70.242 68.868 0.053 0.000 0.981 166 T HN 0.445 nan 8.240 nan 0.000 0.457 167 P HA -0.037 nan 4.420 nan 0.000 0.249 167 P C 0.984 178.297 177.300 0.022 0.000 1.140 167 P CA 0.023 63.134 63.100 0.018 0.000 0.803 167 P CB -0.137 31.564 31.700 0.002 0.000 0.745 168 C N 4.210 123.529 119.300 0.031 0.000 2.674 168 C HA 0.310 4.769 4.460 -0.002 0.000 0.276 168 C C 0.922 175.921 174.990 0.016 0.000 1.300 168 C CA -0.194 58.843 59.018 0.031 0.000 1.732 168 C CB -0.750 27.020 27.740 0.051 0.000 2.076 168 C HN 0.528 nan 8.230 nan 0.000 0.548 169 I N 1.718 122.293 120.570 0.008 0.000 2.689 169 I HA 0.646 4.815 4.170 -0.002 0.000 0.299 169 I C -0.341 175.771 176.117 -0.008 0.000 1.059 169 I CA -0.435 60.864 61.300 -0.001 0.000 1.055 169 I CB 1.527 39.526 38.000 -0.002 0.000 1.243 169 I HN 0.324 nan 8.210 nan 0.000 0.425 170 S N 4.082 119.777 115.700 -0.008 0.000 2.687 170 S HA 0.666 5.135 4.470 -0.002 0.000 0.283 170 S C 1.319 175.914 174.600 -0.009 0.000 1.170 170 S CA -0.092 58.101 58.200 -0.011 0.000 1.008 170 S CB 1.603 64.797 63.200 -0.010 0.000 1.026 170 S HN 1.204 nan 8.310 nan 0.000 0.541 171 A N 1.177 123.991 122.820 -0.009 0.000 2.104 171 A HA -0.185 4.134 4.320 -0.002 0.000 0.223 171 A C 1.971 179.580 177.584 0.041 0.000 1.164 171 A CA 2.063 54.101 52.037 0.002 0.000 0.659 171 A CB -0.863 18.137 19.000 -0.000 0.000 0.808 171 A HN 0.749 nan 8.150 nan 0.000 0.465 172 K N 0.246 120.668 120.400 0.037 0.000 2.116 172 K HA -0.010 4.309 4.320 -0.002 0.000 0.203 172 K C 0.581 177.225 176.600 0.074 0.000 1.052 172 K CA 1.192 57.512 56.287 0.056 0.000 0.952 172 K CB -0.016 32.475 32.500 -0.014 0.000 0.729 172 K HN 0.499 nan 8.250 nan 0.000 0.446 173 D N 0.086 120.511 120.400 0.042 0.000 2.352 173 D HA 0.060 4.699 4.640 -0.002 0.000 0.236 173 D C -0.012 176.334 176.300 0.078 0.000 1.148 173 D CA 0.206 54.238 54.000 0.053 0.000 0.844 173 D CB 0.174 40.988 40.800 0.022 0.000 0.933 173 D HN 0.185 nan 8.370 nan 0.000 0.507 174 I N 0.082 120.703 120.570 0.084 0.000 2.769 174 I HA 0.332 4.501 4.170 -0.002 0.000 0.298 174 I C -1.670 174.441 176.117 -0.010 0.000 1.128 174 I CA -0.843 60.461 61.300 0.008 0.000 1.031 174 I CB 2.462 40.391 38.000 -0.118 0.000 1.235 174 I HN -0.369 nan 8.210 nan 0.000 0.423 175 V N 6.037 125.915 119.914 -0.059 0.000 2.851 175 V HA 0.392 4.511 4.120 -0.002 0.000 0.307 175 V C -1.187 174.887 176.094 -0.034 0.000 1.129 175 V CA -0.658 61.623 62.300 -0.033 0.000 0.932 175 V CB 1.791 33.648 31.823 0.058 0.000 1.024 175 V HN 0.570 nan 8.190 nan 0.000 0.426 176 Y N 3.521 123.948 120.300 0.211 0.000 2.392 176 Y HA 0.736 5.286 4.550 -0.001 0.000 0.323 176 Y C 0.399 176.404 175.900 0.175 0.000 1.291 176 Y CA -1.042 57.193 58.100 0.225 0.000 1.345 176 Y CB 1.192 39.766 38.460 0.190 0.000 1.320 176 Y HN 0.403 nan 8.280 nan 0.000 0.518 177 I N 0.885 121.629 120.570 0.290 0.000 2.622 177 I HA 0.330 4.499 4.170 -0.002 0.000 0.283 177 I C -0.009 176.147 176.117 0.065 0.000 1.202 177 I CA -0.351 61.017 61.300 0.113 0.000 1.075 177 I CB 1.685 39.645 38.000 -0.068 0.000 1.274 177 I HN 0.820 nan 8.210 nan 0.000 0.450 178 G N 5.407 114.260 108.800 0.089 0.000 2.145 178 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.176 178 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.176 178 G C -0.129 174.765 174.900 -0.009 0.000 1.013 178 G CA -0.703 44.416 45.100 0.030 0.000 0.689 178 G HN 0.463 nan 8.290 nan 0.000 0.506 179 L N 0.264 121.482 121.223 -0.009 0.000 2.462 179 L HA 0.428 4.767 4.340 -0.002 0.000 0.272 179 L C 1.669 178.470 176.870 -0.115 0.000 1.166 179 L CA 0.663 55.435 54.840 -0.113 0.000 0.880 179 L CB 0.515 42.450 42.059 -0.206 0.000 1.142 179 L HN 0.545 nan 8.230 nan 0.000 0.473 180 R N 0.452 120.857 120.500 -0.158 0.000 2.496 180 R HA 0.250 4.589 4.340 -0.002 0.000 0.369 180 R C -0.890 175.334 176.300 -0.126 0.000 0.896 180 R CA -0.470 55.560 56.100 -0.118 0.000 1.147 180 R CB 0.379 30.631 30.300 -0.080 0.000 1.697 180 R HN 0.529 nan 8.270 nan 0.000 0.518 181 D N 1.027 121.328 120.400 -0.165 0.000 2.375 181 D HA 0.301 4.940 4.640 -0.002 0.000 0.241 181 D C -1.613 174.664 176.300 -0.038 0.000 1.361 181 D CA -0.388 53.562 54.000 -0.084 0.000 0.995 181 D CB 2.106 42.880 40.800 -0.044 0.000 1.312 181 D HN 0.024 nan 8.370 nan 0.000 0.576 182 V N 3.408 123.291 119.914 -0.053 0.000 2.638 182 V HA 0.435 4.554 4.120 -0.002 0.000 0.306 182 V C -0.229 175.846 176.094 -0.032 0.000 1.052 182 V CA -0.960 61.307 62.300 -0.054 0.000 0.885 182 V CB 2.056 33.816 31.823 -0.105 0.000 0.999 182 V HN 0.474 nan 8.190 nan 0.000 0.424 183 D N 4.739 125.131 120.400 -0.013 0.000 2.358 183 D HA 0.272 4.911 4.640 -0.002 0.000 0.244 183 D C -1.571 174.731 176.300 0.004 0.000 1.163 183 D CA -1.536 52.458 54.000 -0.010 0.000 0.945 183 D CB 1.377 42.170 40.800 -0.011 0.000 1.152 183 D HN 0.211 nan 8.370 nan 0.000 0.451 184 P HA -0.156 nan 4.420 nan 0.000 0.213 184 P C 1.382 178.722 177.300 0.067 0.000 1.170 184 P CA 1.753 64.867 63.100 0.024 0.000 0.902 184 P CB 0.086 31.781 31.700 -0.009 0.000 0.789 185 G N 0.118 108.934 108.800 0.026 0.000 2.679 185 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.217 185 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.217 185 G C 1.396 176.361 174.900 0.108 0.000 1.267 185 G CA 1.364 46.490 45.100 0.044 0.000 0.799 185 G HN 0.269 nan 8.290 nan 0.000 0.606 186 E N -0.595 119.633 120.200 0.047 0.000 2.132 186 E HA -0.348 4.001 4.350 -0.002 0.000 0.218 186 E C 2.123 178.740 176.600 0.029 0.000 1.058 186 E CA 1.567 57.973 56.400 0.011 0.000 0.882 186 E CB -0.541 29.134 29.700 -0.042 0.000 0.774 186 E HN 0.652 nan 8.360 nan 0.000 0.467 187 H N -0.250 118.795 119.070 -0.043 0.000 2.265 187 H HA -0.247 4.308 4.556 -0.002 0.000 0.293 187 H C 2.204 177.548 175.328 0.026 0.000 1.089 187 H CA 2.258 58.274 56.048 -0.053 0.000 1.244 187 H CB -0.389 29.351 29.762 -0.037 0.000 1.355 187 H HN 0.239 nan 8.280 nan 0.000 0.485 188 Y N 1.334 121.606 120.300 -0.046 0.000 1.967 188 Y HA -0.358 4.192 4.550 -0.001 0.000 0.260 188 Y C 2.796 178.630 175.900 -0.109 0.000 1.181 188 Y CA 2.325 60.375 58.100 -0.084 0.000 1.097 188 Y CB -1.025 37.423 38.460 -0.019 0.000 0.934 188 Y HN 0.224 nan 8.280 nan 0.000 0.492 189 I N 0.447 120.977 120.570 -0.065 0.000 2.109 189 I HA -0.451 3.718 4.170 -0.002 0.000 0.233 189 I C 2.661 178.658 176.117 -0.200 0.000 1.005 189 I CA 2.637 63.839 61.300 -0.162 0.000 1.294 189 I CB -1.014 36.971 38.000 -0.025 0.000 1.005 189 I HN 0.562 nan 8.210 nan 0.000 0.392 190 I N -0.818 119.675 120.570 -0.129 0.000 2.236 190 I HA -0.325 3.844 4.170 -0.002 0.000 0.249 190 I C 2.504 178.556 176.117 -0.109 0.000 1.102 190 I CA 1.688 62.946 61.300 -0.070 0.000 1.365 190 I CB -0.542 37.433 38.000 -0.042 0.000 1.051 190 I HN 0.196 nan 8.210 nan 0.000 0.420 191 K N 1.350 121.603 120.400 -0.244 0.000 1.973 191 K HA -0.091 4.228 4.320 -0.002 0.000 0.212 191 K C 2.249 178.712 176.600 -0.229 0.000 1.047 191 K CA 2.268 58.410 56.287 -0.242 0.000 0.937 191 K CB -1.230 31.063 32.500 -0.344 0.000 0.721 191 K HN 0.420 nan 8.250 nan 0.000 0.440 192 T N 2.036 116.362 114.554 -0.380 0.000 2.665 192 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 192 T C 1.587 176.161 174.700 -0.210 0.000 1.035 192 T CA 1.249 63.128 62.100 -0.368 0.000 1.151 192 T CB -0.129 68.343 68.868 -0.660 0.000 0.862 192 T HN -0.029 nan 8.240 nan 0.000 0.438 193 L N 0.490 121.609 121.223 -0.173 0.000 2.591 193 L HA 0.350 4.689 4.340 -0.002 0.000 0.228 193 L C 1.607 178.446 176.870 -0.052 0.000 1.133 193 L CA 0.201 54.986 54.840 -0.093 0.000 0.880 193 L CB -1.173 40.844 42.059 -0.071 0.000 1.033 193 L HN 0.400 nan 8.230 nan 0.000 0.450 194 G N 1.062 109.825 108.800 -0.062 0.000 2.352 194 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.283 194 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.283 194 G C 0.298 175.208 174.900 0.016 0.000 0.946 194 G CA 0.098 45.181 45.100 -0.028 0.000 1.317 194 G HN 0.312 nan 8.290 nan 0.000 0.478 195 I N -0.350 120.260 120.570 0.066 0.000 2.662 195 I HA 0.292 4.461 4.170 -0.002 0.000 0.291 195 I C 0.746 176.909 176.117 0.076 0.000 1.046 195 I CA -0.780 60.586 61.300 0.109 0.000 1.361 195 I CB 1.218 39.326 38.000 0.180 0.000 1.429 195 I HN 0.144 nan 8.210 nan 0.000 0.558 196 K N 6.036 126.414 120.400 -0.036 0.000 2.285 196 K HA 0.273 4.592 4.320 -0.002 0.000 0.286 196 K C -1.201 175.395 176.600 -0.007 0.000 1.072 196 K CA -0.026 56.086 56.287 -0.292 0.000 0.913 196 K CB 0.161 32.111 32.500 -0.917 0.000 1.067 196 K HN 0.406 nan 8.250 nan 0.000 0.479 197 Y N 1.419 121.697 120.300 -0.036 0.000 2.669 197 Y HA 0.740 5.289 4.550 -0.002 0.000 0.335 197 Y C -1.267 174.672 175.900 0.064 0.000 1.116 197 Y CA -1.786 56.430 58.100 0.193 0.000 1.081 197 Y CB 1.095 39.683 38.460 0.214 0.000 1.297 197 Y HN 0.231 nan 8.280 nan 0.000 0.484 198 F N 1.433 121.574 119.950 0.319 0.000 2.959 198 F HA 0.446 4.972 4.527 -0.002 0.000 0.379 198 F C 0.218 176.145 175.800 0.212 0.000 1.215 198 F CA -0.950 57.157 58.000 0.178 0.000 1.190 198 F CB 1.053 40.087 39.000 0.057 0.000 1.574 198 F HN 0.739 nan 8.300 nan 0.000 0.575 199 S N 1.833 117.774 115.700 0.402 0.000 2.617 199 S HA 0.119 4.588 4.470 -0.002 0.000 0.255 199 S C 1.580 176.265 174.600 0.142 0.000 1.318 199 S CA -0.591 57.720 58.200 0.184 0.000 0.978 199 S CB 0.682 63.938 63.200 0.092 0.000 0.961 199 S HN 0.442 nan 8.310 nan 0.000 0.582 200 M N 1.400 121.043 119.600 0.071 0.000 2.202 200 M HA -0.083 4.396 4.480 -0.002 0.000 0.262 200 M C 2.572 178.909 176.300 0.061 0.000 1.063 200 M CA 2.207 57.541 55.300 0.057 0.000 1.097 200 M CB -2.551 30.064 32.600 0.025 0.000 1.382 200 M HN 1.057 nan 8.290 nan 0.000 0.413 201 T N -1.515 113.073 114.554 0.058 0.000 2.684 201 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 201 T C 1.694 176.430 174.700 0.060 0.000 1.036 201 T CA 1.758 63.887 62.100 0.049 0.000 1.148 201 T CB -0.227 68.668 68.868 0.045 0.000 0.863 201 T HN 0.220 nan 8.240 nan 0.000 0.436 202 E N 1.013 121.266 120.200 0.089 0.000 2.023 202 E HA -0.057 4.292 4.350 -0.002 0.000 0.196 202 E C 2.445 179.118 176.600 0.121 0.000 1.003 202 E CA 1.393 57.849 56.400 0.094 0.000 0.809 202 E CB -0.965 28.817 29.700 0.137 0.000 0.755 202 E HN 0.460 nan 8.360 nan 0.000 0.449 203 V N 1.759 121.757 119.914 0.141 0.000 2.568 203 V HA -0.254 3.865 4.120 -0.002 0.000 0.253 203 V C 1.572 177.700 176.094 0.056 0.000 1.072 203 V CA 1.894 64.255 62.300 0.102 0.000 1.084 203 V CB -0.534 31.334 31.823 0.075 0.000 0.676 203 V HN 0.218 nan 8.190 nan 0.000 0.469 204 D N 0.224 120.653 120.400 0.049 0.000 2.091 204 D HA -0.156 4.483 4.640 -0.002 0.000 0.199 204 D C 2.202 178.518 176.300 0.026 0.000 0.980 204 D CA 1.434 55.452 54.000 0.031 0.000 0.831 204 D CB -0.156 40.661 40.800 0.028 0.000 0.987 204 D HN 0.442 nan 8.370 nan 0.000 0.460 205 K N 0.365 120.784 120.400 0.031 0.000 2.283 205 K HA -0.063 4.256 4.320 -0.002 0.000 0.202 205 K C 1.805 178.420 176.600 0.024 0.000 1.048 205 K CA 0.675 56.975 56.287 0.022 0.000 0.948 205 K CB 0.206 32.715 32.500 0.016 0.000 0.742 205 K HN 0.135 nan 8.250 nan 0.000 0.458 206 L N -1.356 119.892 121.223 0.040 0.000 2.588 206 L HA 0.341 4.680 4.340 -0.002 0.000 0.194 206 L C 0.657 177.544 176.870 0.028 0.000 1.070 206 L CA 0.161 55.029 54.840 0.046 0.000 0.852 206 L CB 0.578 42.692 42.059 0.092 0.000 1.199 206 L HN 0.289 nan 8.230 nan 0.000 0.486 207 G N 0.304 109.117 108.800 0.023 0.000 2.576 207 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.686 207 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.686 207 G C -0.426 174.445 174.900 -0.047 0.000 1.242 207 G CA -0.438 44.646 45.100 -0.026 0.000 0.819 207 G HN -0.026 nan 8.290 nan 0.000 0.655 208 I N 1.925 122.424 120.570 -0.119 0.000 3.241 208 I HA 0.173 4.342 4.170 -0.002 0.000 0.280 208 I C 2.113 178.117 176.117 -0.189 0.000 1.320 208 I CA 2.247 63.464 61.300 -0.138 0.000 1.413 208 I CB -0.481 37.410 38.000 -0.181 0.000 1.060 208 I HN 0.802 nan 8.210 nan 0.000 0.500 209 G N -0.128 108.548 108.800 -0.208 0.000 2.473 209 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.212 209 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.212 209 G C 1.649 176.595 174.900 0.077 0.000 1.211 209 G CA 0.517 45.556 45.100 -0.102 0.000 0.813 209 G HN 0.279 nan 8.290 nan 0.000 0.541 210 K N 0.324 120.754 120.400 0.049 0.000 2.147 210 K HA 0.026 4.345 4.320 -0.002 0.000 0.205 210 K C 2.485 179.150 176.600 0.108 0.000 1.049 210 K CA 0.895 57.234 56.287 0.087 0.000 0.936 210 K CB -0.618 31.928 32.500 0.077 0.000 0.722 210 K HN 0.142 nan 8.250 nan 0.000 0.446 211 V N 0.741 120.701 119.914 0.076 0.000 2.282 211 V HA -0.309 3.810 4.120 -0.002 0.000 0.249 211 V C 2.306 178.230 176.094 -0.283 0.000 1.057 211 V CA 1.857 64.144 62.300 -0.021 0.000 1.032 211 V CB -0.447 31.291 31.823 -0.141 0.000 0.645 211 V HN 0.376 nan 8.190 nan 0.000 0.447 212 M N -0.868 118.615 119.600 -0.195 0.000 2.254 212 M HA -0.117 4.362 4.480 -0.002 0.000 0.265 212 M C 2.110 178.298 176.300 -0.186 0.000 1.066 212 M CA 1.362 56.441 55.300 -0.370 0.000 1.123 212 M CB -1.167 31.343 32.600 -0.150 0.000 1.388 212 M HN 0.489 nan 8.290 nan 0.000 0.425 213 E N 0.575 120.822 120.200 0.078 0.000 2.051 213 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 213 E C 1.787 178.494 176.600 0.178 0.000 0.991 213 E CA 1.288 57.802 56.400 0.190 0.000 0.799 213 E CB 0.129 29.924 29.700 0.158 0.000 0.748 213 E HN 0.516 nan 8.360 nan 0.000 0.449 214 E N -0.794 119.502 120.200 0.160 0.000 2.208 214 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 214 E C 2.031 178.786 176.600 0.259 0.000 0.988 214 E CA 1.371 57.907 56.400 0.228 0.000 0.828 214 E CB 0.151 30.027 29.700 0.294 0.000 0.763 214 E HN 0.415 nan 8.360 nan 0.000 0.478 215 T N -1.564 113.041 114.554 0.085 0.000 2.942 215 T HA -0.047 4.302 4.350 -0.002 0.000 0.265 215 T C 1.582 176.343 174.700 0.101 0.000 1.062 215 T CA 0.386 62.488 62.100 0.004 0.000 1.139 215 T CB -0.231 68.389 68.868 -0.413 0.000 0.883 215 T HN -0.039 nan 8.240 nan 0.000 0.468 216 F N 2.713 122.725 119.950 0.103 0.000 2.187 216 F HA 0.140 4.666 4.527 -0.001 0.000 0.295 216 F C 2.990 178.846 175.800 0.093 0.000 1.091 216 F CA 0.556 58.603 58.000 0.078 0.000 1.308 216 F CB -0.883 38.140 39.000 0.038 0.000 1.030 216 F HN 0.361 nan 8.300 nan 0.000 0.487 217 S N -1.288 114.597 115.700 0.309 0.000 2.522 217 S HA -0.189 4.280 4.470 -0.002 0.000 0.227 217 S C 1.857 176.574 174.600 0.196 0.000 0.986 217 S CA 0.475 58.796 58.200 0.202 0.000 0.929 217 S CB -0.953 62.349 63.200 0.170 0.000 0.769 217 S HN 0.499 nan 8.310 nan 0.000 0.529 218 Y N 0.992 121.362 120.300 0.116 0.000 2.389 218 Y HA 0.405 4.954 4.550 -0.002 0.000 0.292 218 Y C 1.713 177.661 175.900 0.080 0.000 1.117 218 Y CA 0.676 58.828 58.100 0.086 0.000 1.195 218 Y CB 0.040 38.557 38.460 0.096 0.000 1.076 218 Y HN 0.222 nan 8.280 nan 0.000 0.548 219 L N -0.520 120.848 121.223 0.242 0.000 2.354 219 L HA 0.073 4.412 4.340 -0.002 0.000 0.212 219 L C 1.250 178.166 176.870 0.076 0.000 1.091 219 L CA 0.530 55.452 54.840 0.136 0.000 0.828 219 L CB 0.168 42.372 42.059 0.241 0.000 0.973 219 L HN 0.224 nan 8.230 nan 0.000 0.461 220 L N -1.634 119.659 121.223 0.116 0.000 2.858 220 L HA 0.261 4.600 4.340 -0.002 0.000 0.251 220 L C 2.188 179.081 176.870 0.037 0.000 1.149 220 L CA 0.078 54.957 54.840 0.066 0.000 0.955 220 L CB 0.174 42.276 42.059 0.071 0.000 1.289 220 L HN 0.129 nan 8.230 nan 0.000 0.542 221 G N 0.535 109.362 108.800 0.045 0.000 2.469 221 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.219 221 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.219 221 G C 1.702 176.602 174.900 0.000 0.000 1.150 221 G CA 0.721 45.839 45.100 0.030 0.000 0.763 221 G HN 0.218 nan 8.290 nan 0.000 0.561 222 R N -0.717 119.770 120.500 -0.022 0.000 2.048 222 R HA 0.148 4.487 4.340 -0.002 0.000 0.224 222 R C 0.400 176.689 176.300 -0.019 0.000 1.163 222 R CA 0.719 56.803 56.100 -0.026 0.000 0.956 222 R CB 0.076 30.349 30.300 -0.045 0.000 0.849 222 R HN 0.089 nan 8.270 nan 0.000 0.435 223 K N 0.933 121.322 120.400 -0.019 0.000 2.281 223 K HA 0.290 4.609 4.320 -0.002 0.000 0.242 223 K C -0.967 175.629 176.600 -0.008 0.000 0.971 223 K CA -0.881 55.398 56.287 -0.012 0.000 0.834 223 K CB 1.756 34.250 32.500 -0.011 0.000 1.181 223 K HN -0.237 nan 8.250 nan 0.000 0.435 224 K N 2.488 122.883 120.400 -0.009 0.000 2.253 224 K HA 0.253 4.572 4.320 -0.002 0.000 0.277 224 K C -0.180 176.417 176.600 -0.006 0.000 1.053 224 K CA -0.355 55.924 56.287 -0.013 0.000 0.892 224 K CB 0.768 33.255 32.500 -0.022 0.000 1.102 224 K HN 0.524 nan 8.250 nan 0.000 0.469 225 R N 2.218 122.715 120.500 -0.004 0.000 2.771 225 R HA 0.592 4.931 4.340 -0.002 0.000 0.274 225 R C -2.841 173.448 176.300 -0.020 0.000 0.987 225 R CA -2.372 53.724 56.100 -0.007 0.000 0.908 225 R CB 0.608 30.909 30.300 0.002 0.000 1.213 225 R HN 0.208 nan 8.270 nan 0.000 0.468 226 P HA 0.022 nan 4.420 nan 0.000 0.266 226 P C -0.491 176.817 177.300 0.015 0.000 1.193 226 P CA 0.142 63.186 63.100 -0.094 0.000 0.770 226 P CB 0.375 31.865 31.700 -0.351 0.000 0.836 227 I N -0.550 120.070 120.570 0.083 0.000 2.389 227 I HA 0.440 4.609 4.170 -0.002 0.000 0.288 227 I C -0.308 175.948 176.117 0.232 0.000 0.999 227 I CA -0.716 60.673 61.300 0.150 0.000 1.129 227 I CB 1.553 39.632 38.000 0.131 0.000 1.288 227 I HN 0.311 nan 8.210 nan 0.000 0.444 228 H N 7.115 126.318 119.070 0.221 0.000 2.552 228 H HA 0.458 5.013 4.556 -0.002 0.000 0.311 228 H C -1.695 173.741 175.328 0.179 0.000 1.071 228 H CA -0.633 55.579 56.048 0.273 0.000 1.307 228 H CB 2.116 32.119 29.762 0.401 0.000 1.416 228 H HN 0.659 nan 8.280 nan 0.000 0.464 229 L N 4.806 126.035 121.223 0.009 0.000 2.298 229 L HA 0.279 4.618 4.340 -0.002 0.000 0.284 229 L C -0.558 176.363 176.870 0.086 0.000 1.013 229 L CA -0.161 54.736 54.840 0.095 0.000 0.824 229 L CB 1.501 43.590 42.059 0.049 0.000 1.221 229 L HN 0.460 nan 8.230 nan 0.000 0.418 230 S N 4.950 120.730 115.700 0.135 0.000 2.429 230 S HA 0.530 4.999 4.470 -0.002 0.000 0.302 230 S C -0.977 173.573 174.600 -0.084 0.000 1.115 230 S CA -0.334 57.880 58.200 0.024 0.000 1.095 230 S CB 0.110 63.171 63.200 -0.233 0.000 0.987 230 S HN 0.437 nan 8.310 nan 0.000 0.474 231 F N 5.257 125.117 119.950 -0.151 0.000 2.325 231 F HA 0.381 4.907 4.527 -0.002 0.000 0.369 231 F C 0.182 175.835 175.800 -0.245 0.000 1.095 231 F CA -0.943 56.961 58.000 -0.160 0.000 1.082 231 F CB 0.593 39.531 39.000 -0.104 0.000 1.289 231 F HN 0.604 nan 8.300 nan 0.000 0.462 232 C N 6.825 125.959 119.300 -0.277 0.000 2.540 232 C HA 0.166 4.625 4.460 -0.002 0.000 0.377 232 C C 1.905 176.922 174.990 0.045 0.000 1.274 232 C CA -0.266 58.618 59.018 -0.224 0.000 1.718 232 C CB -0.836 26.833 27.740 -0.119 0.000 2.391 232 C HN 0.857 nan 8.230 nan 0.000 0.565 233 V N 5.213 125.220 119.914 0.155 0.000 2.527 233 V HA -0.211 3.908 4.120 -0.002 0.000 0.255 233 V C 2.141 178.351 176.094 0.193 0.000 1.081 233 V CA 2.664 65.109 62.300 0.243 0.000 1.092 233 V CB -0.441 31.467 31.823 0.142 0.000 0.673 233 V HN 1.044 nan 8.190 nan 0.000 0.470 234 D N -0.328 120.150 120.400 0.131 0.000 2.378 234 D HA 0.007 4.646 4.640 -0.002 0.000 0.227 234 D C 1.916 178.272 176.300 0.094 0.000 1.012 234 D CA 1.011 55.093 54.000 0.136 0.000 0.905 234 D CB -0.411 40.497 40.800 0.180 0.000 0.895 234 D HN 0.344 nan 8.370 nan 0.000 0.532 235 G N 0.094 108.919 108.800 0.042 0.000 2.471 235 G HA2 0.007 3.966 3.960 -0.002 0.000 0.219 235 G HA3 0.007 3.966 3.960 -0.002 0.000 0.219 235 G C 0.898 175.819 174.900 0.034 0.000 1.125 235 G CA 0.223 45.297 45.100 -0.044 0.000 0.775 235 G HN 0.285 nan 8.290 nan 0.000 0.548 236 L N -0.603 120.706 121.223 0.143 0.000 2.642 236 L HA 0.383 4.722 4.340 -0.002 0.000 0.229 236 L C -0.123 176.878 176.870 0.218 0.000 1.179 236 L CA -0.895 54.063 54.840 0.197 0.000 0.834 236 L CB 0.462 42.682 42.059 0.268 0.000 1.515 236 L HN -0.025 nan 8.230 nan 0.000 0.512 237 D N -1.049 119.563 120.400 0.354 0.000 2.210 237 D HA 0.194 4.833 4.640 -0.002 0.000 0.249 237 D C -1.858 174.570 176.300 0.214 0.000 1.062 237 D CA -1.601 52.561 54.000 0.270 0.000 0.891 237 D CB 1.748 42.716 40.800 0.281 0.000 1.186 237 D HN 0.096 nan 8.370 nan 0.000 0.432 238 P HA -0.190 nan 4.420 nan 0.000 0.218 238 P C 1.106 178.382 177.300 -0.040 0.000 1.146 238 P CA 0.678 63.804 63.100 0.043 0.000 0.820 238 P CB 0.221 31.935 31.700 0.024 0.000 0.778 239 V N -2.443 117.364 119.914 -0.178 0.000 2.867 239 V HA -0.184 3.935 4.120 -0.002 0.000 0.260 239 V C 1.567 177.361 176.094 -0.499 0.000 1.099 239 V CA 1.697 63.758 62.300 -0.399 0.000 1.122 239 V CB -1.094 30.334 31.823 -0.659 0.000 0.708 239 V HN 0.068 nan 8.190 nan 0.000 0.490 240 F N -0.236 119.731 119.950 0.028 0.000 2.592 240 F HA 0.161 4.687 4.527 -0.002 0.000 0.280 240 F C 1.451 177.271 175.800 0.034 0.000 1.083 240 F CA 0.763 58.779 58.000 0.028 0.000 1.365 240 F CB -0.042 39.015 39.000 0.095 0.000 1.100 240 F HN 0.143 nan 8.300 nan 0.000 0.633 241 T N -1.318 113.371 114.554 0.224 0.000 3.410 241 T HA 0.304 4.653 4.350 -0.002 0.000 0.328 241 T C -2.188 172.570 174.700 0.097 0.000 1.567 241 T CA -1.751 60.441 62.100 0.153 0.000 1.626 241 T CB 1.193 70.170 68.868 0.181 0.000 0.939 241 T HN -0.136 nan 8.240 nan 0.000 0.656 242 P HA 0.111 nan 4.420 nan 0.000 0.217 242 P C 1.075 178.397 177.300 0.036 0.000 1.154 242 P CA 0.420 63.538 63.100 0.031 0.000 0.841 242 P CB -0.108 31.592 31.700 0.000 0.000 0.790 243 A N 0.693 123.534 122.820 0.034 0.000 3.029 243 A HA 0.224 4.543 4.320 -0.002 0.000 0.256 243 A C 0.102 177.711 177.584 0.041 0.000 1.913 243 A CA 0.557 52.613 52.037 0.031 0.000 1.493 243 A CB -1.632 17.384 19.000 0.025 0.000 0.918 243 A HN 0.212 nan 8.150 nan 0.000 0.616 244 T N -1.799 112.785 114.554 0.050 0.000 2.896 244 T HA 0.522 4.871 4.350 -0.002 0.000 0.297 244 T C 1.480 176.216 174.700 0.060 0.000 1.108 244 T CA -0.098 62.038 62.100 0.061 0.000 1.004 244 T CB 1.746 70.666 68.868 0.087 0.000 1.159 244 T HN 0.314 nan 8.240 nan 0.000 0.499 245 G N 0.954 109.792 108.800 0.063 0.000 2.421 245 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.216 245 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.216 245 G C 0.517 175.465 174.900 0.080 0.000 1.171 245 G CA 0.631 45.766 45.100 0.058 0.000 0.775 245 G HN 0.701 nan 8.290 nan 0.000 0.543 246 T N 2.620 117.244 114.554 0.115 0.000 3.427 246 T HA 0.414 4.763 4.350 -0.002 0.000 0.306 246 T C -2.645 172.171 174.700 0.194 0.000 1.733 246 T CA -1.069 61.110 62.100 0.132 0.000 1.599 246 T CB 1.934 70.840 68.868 0.063 0.000 0.964 246 T HN 0.158 nan 8.240 nan 0.000 0.701 247 P HA 0.425 nan 4.420 nan 0.000 0.272 247 P C -0.805 176.558 177.300 0.105 0.000 1.230 247 P CA -0.321 62.847 63.100 0.115 0.000 0.788 247 P CB 1.266 33.012 31.700 0.076 0.000 0.949 248 V N 1.891 121.850 119.914 0.076 0.000 2.697 248 V HA 0.090 4.209 4.120 -0.002 0.000 0.300 248 V C 0.345 176.456 176.094 0.028 0.000 1.115 248 V CA -1.053 61.273 62.300 0.044 0.000 0.912 248 V CB 1.848 33.679 31.823 0.013 0.000 1.024 248 V HN 0.556 nan 8.190 nan 0.000 0.431 249 V N 1.739 121.667 119.914 0.023 0.000 2.644 249 V HA 0.554 4.673 4.120 -0.002 0.000 0.305 249 V C 1.167 177.274 176.094 0.021 0.000 1.053 249 V CA 1.067 63.379 62.300 0.020 0.000 1.186 249 V CB 0.199 32.029 31.823 0.011 0.000 0.895 249 V HN 2.241 nan 8.190 nan 0.000 0.490 250 G N 2.274 111.096 108.800 0.037 0.000 2.207 250 G HA2 0.054 4.013 3.960 -0.002 0.000 0.216 250 G HA3 0.054 4.013 3.960 -0.002 0.000 0.216 250 G C 0.359 175.292 174.900 0.055 0.000 1.053 250 G CA -0.030 45.096 45.100 0.043 0.000 0.764 250 G HN 1.818 nan 8.290 nan 0.000 0.495 251 G N -1.116 107.737 108.800 0.088 0.000 2.543 251 G HA2 0.699 4.658 3.960 -0.002 0.000 0.290 251 G HA3 0.699 4.658 3.960 -0.002 0.000 0.290 251 G C 0.666 175.636 174.900 0.118 0.000 1.310 251 G CA -1.025 44.132 45.100 0.096 0.000 1.025 251 G HN 0.705 nan 8.290 nan 0.000 0.502 252 L N 0.323 121.600 121.223 0.090 0.000 2.483 252 L HA 0.239 4.578 4.340 -0.002 0.000 0.275 252 L C 1.317 178.214 176.870 0.045 0.000 1.220 252 L CA -0.303 54.571 54.840 0.057 0.000 0.833 252 L CB 0.734 42.816 42.059 0.037 0.000 1.102 252 L HN 0.602 nan 8.230 nan 0.000 0.490 253 S N 0.470 116.140 115.700 -0.049 0.000 2.610 253 S HA 0.088 4.557 4.470 -0.002 0.000 0.273 253 S C 0.807 175.089 174.600 -0.529 0.000 1.274 253 S CA -0.580 57.461 58.200 -0.266 0.000 1.023 253 S CB 0.757 63.895 63.200 -0.103 0.000 0.962 253 S HN 0.563 nan 8.310 nan 0.000 0.523 254 Y N 2.861 122.360 120.300 -1.335 0.000 2.228 254 Y HA -0.182 4.367 4.550 -0.002 0.000 0.285 254 Y C 2.283 177.976 175.900 -0.345 0.000 1.178 254 Y CA 1.924 59.539 58.100 -0.809 0.000 1.202 254 Y CB -0.268 37.758 38.460 -0.722 0.000 0.974 254 Y HN 0.772 nan 8.280 nan 0.000 0.527 255 R N -0.126 120.186 120.500 -0.313 0.000 2.073 255 R HA -0.104 4.235 4.340 -0.002 0.000 0.229 255 R C 2.214 178.430 176.300 -0.140 0.000 1.120 255 R CA 1.647 57.619 56.100 -0.213 0.000 0.967 255 R CB -0.180 30.066 30.300 -0.090 0.000 0.862 255 R HN 0.455 nan 8.270 nan 0.000 0.436 256 E N -0.462 119.671 120.200 -0.111 0.000 2.072 256 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 256 E C 2.077 178.687 176.600 0.016 0.000 0.982 256 E CA 0.976 57.361 56.400 -0.025 0.000 0.803 256 E CB -0.176 29.505 29.700 -0.031 0.000 0.755 256 E HN 0.449 nan 8.360 nan 0.000 0.453 257 G N 1.647 110.416 108.800 -0.051 0.000 2.513 257 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.219 257 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.219 257 G C 1.571 176.411 174.900 -0.100 0.000 1.160 257 G CA 0.772 45.872 45.100 -0.000 0.000 0.767 257 G HN 0.095 nan 8.290 nan 0.000 0.571 258 L N -1.277 119.796 121.223 -0.249 0.000 2.056 258 L HA -0.027 4.312 4.340 -0.002 0.000 0.207 258 L C 2.585 179.389 176.870 -0.109 0.000 1.078 258 L CA 1.113 55.800 54.840 -0.255 0.000 0.749 258 L CB -0.513 41.320 42.059 -0.377 0.000 0.901 258 L HN 0.287 nan 8.230 nan 0.000 0.433 259 Y N 1.074 121.286 120.300 -0.147 0.000 2.151 259 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 259 Y C 2.357 178.233 175.900 -0.041 0.000 1.166 259 Y CA 1.633 59.686 58.100 -0.079 0.000 1.163 259 Y CB -0.170 38.249 38.460 -0.068 0.000 0.974 259 Y HN 0.038 nan 8.280 nan 0.000 0.511 260 I N -0.581 120.012 120.570 0.039 0.000 2.113 260 I HA -0.338 3.831 4.170 -0.002 0.000 0.238 260 I C 2.472 178.559 176.117 -0.050 0.000 1.070 260 I CA 2.029 63.324 61.300 -0.008 0.000 1.332 260 I CB -1.090 36.952 38.000 0.071 0.000 1.044 260 I HN 0.301 nan 8.210 nan 0.000 0.402 261 T N -1.566 112.955 114.554 -0.055 0.000 2.929 261 T HA -0.150 4.199 4.350 -0.002 0.000 0.271 261 T C 1.509 176.142 174.700 -0.113 0.000 1.085 261 T CA 1.230 63.270 62.100 -0.101 0.000 1.125 261 T CB -0.441 68.315 68.868 -0.187 0.000 0.874 261 T HN 0.448 nan 8.240 nan 0.000 0.494 262 E N 0.878 120.995 120.200 -0.139 0.000 2.046 262 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 262 E C 2.488 179.050 176.600 -0.063 0.000 0.982 262 E CA 0.917 57.247 56.400 -0.118 0.000 0.800 262 E CB -0.023 29.572 29.700 -0.175 0.000 0.756 262 E HN 0.517 nan 8.360 nan 0.000 0.449 263 E N 0.789 120.905 120.200 -0.141 0.000 2.150 263 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 263 E C 2.146 178.800 176.600 0.091 0.000 0.985 263 E CA 0.659 57.043 56.400 -0.028 0.000 0.814 263 E CB -0.041 29.693 29.700 0.056 0.000 0.752 263 E HN 0.390 nan 8.360 nan 0.000 0.466 264 I N 0.278 120.934 120.570 0.143 0.000 2.394 264 I HA -0.245 3.924 4.170 -0.002 0.000 0.251 264 I C 2.452 178.575 176.117 0.011 0.000 1.136 264 I CA 0.833 62.217 61.300 0.140 0.000 1.425 264 I CB -0.383 37.675 38.000 0.097 0.000 1.079 264 I HN 0.042 nan 8.210 nan 0.000 0.425 265 Y N 2.519 122.748 120.300 -0.117 0.000 2.163 265 Y HA -0.179 4.370 4.550 -0.002 0.000 0.288 265 Y C 2.383 178.228 175.900 -0.091 0.000 1.136 265 Y CA 1.415 59.443 58.100 -0.120 0.000 1.147 265 Y CB -0.318 38.068 38.460 -0.123 0.000 0.987 265 Y HN -0.073 nan 8.280 nan 0.000 0.509 266 K N -0.425 119.880 120.400 -0.159 0.000 2.293 266 K HA -0.200 4.119 4.320 -0.002 0.000 0.204 266 K C 2.019 178.421 176.600 -0.331 0.000 1.045 266 K CA 1.812 57.941 56.287 -0.264 0.000 0.933 266 K CB -0.405 32.011 32.500 -0.140 0.000 0.736 266 K HN 0.616 nan 8.250 nan 0.000 0.463 267 T N -3.264 111.085 114.554 -0.342 0.000 3.014 267 T HA 0.064 4.413 4.350 -0.002 0.000 0.263 267 T C 1.555 176.105 174.700 -0.249 0.000 1.078 267 T CA 0.930 62.823 62.100 -0.344 0.000 1.135 267 T CB 0.106 68.724 68.868 -0.417 0.000 0.895 267 T HN 0.348 nan 8.240 nan 0.000 0.480 268 G N 1.070 109.720 108.800 -0.250 0.000 2.159 268 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.256 268 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.256 268 G C 0.629 175.480 174.900 -0.080 0.000 0.977 268 G CA 0.459 45.452 45.100 -0.179 0.000 0.652 268 G HN 0.580 nan 8.290 nan 0.000 0.531 269 L N -0.345 120.831 121.223 -0.079 0.000 2.640 269 L HA 0.417 4.756 4.340 -0.002 0.000 0.230 269 L C 1.473 178.349 176.870 0.010 0.000 1.123 269 L CA -0.551 54.269 54.840 -0.035 0.000 0.900 269 L CB 0.078 42.109 42.059 -0.047 0.000 1.146 269 L HN 0.307 nan 8.230 nan 0.000 0.484 270 L N -0.859 120.378 121.223 0.023 0.000 2.529 270 L HA -0.098 4.241 4.340 -0.002 0.000 0.287 270 L C 1.028 177.946 176.870 0.081 0.000 1.241 270 L CA 1.157 56.024 54.840 0.045 0.000 0.857 270 L CB 1.036 43.096 42.059 0.002 0.000 1.113 270 L HN -0.019 nan 8.230 nan 0.000 0.504 271 S N 1.110 116.860 115.700 0.083 0.000 3.330 271 S HA 0.431 4.900 4.470 -0.002 0.000 0.259 271 S C 0.133 174.667 174.600 -0.111 0.000 1.095 271 S CA 0.261 58.503 58.200 0.070 0.000 0.841 271 S CB 0.011 63.334 63.200 0.205 0.000 0.890 271 S HN 0.937 nan 8.310 nan 0.000 0.446 272 G N 1.548 110.237 108.800 -0.186 0.000 2.566 272 G HA2 0.673 4.632 3.960 -0.002 0.000 0.311 272 G HA3 0.673 4.632 3.960 -0.002 0.000 0.311 272 G C -1.877 172.672 174.900 -0.586 0.000 1.322 272 G CA -0.316 44.493 45.100 -0.486 0.000 0.969 272 G HN 0.346 nan 8.290 nan 0.000 0.490 273 L N 2.073 123.068 121.223 -0.379 0.000 2.436 273 L HA 0.514 4.853 4.340 -0.002 0.000 0.268 273 L C -1.548 175.263 176.870 -0.098 0.000 0.974 273 L CA -0.808 53.901 54.840 -0.219 0.000 0.826 273 L CB 2.435 44.466 42.059 -0.046 0.000 1.291 273 L HN 0.425 nan 8.230 nan 0.000 0.406 274 D N 5.560 125.947 120.400 -0.021 0.000 2.498 274 D HA 0.416 5.055 4.640 -0.002 0.000 0.247 274 D C -0.297 176.034 176.300 0.052 0.000 1.070 274 D CA -0.090 53.946 54.000 0.060 0.000 0.842 274 D CB 3.192 44.082 40.800 0.150 0.000 1.361 274 D HN 0.420 nan 8.370 nan 0.000 0.484 275 I N 2.982 123.572 120.570 0.032 0.000 2.778 275 I HA 0.085 4.254 4.170 -0.002 0.000 0.285 275 I C -0.378 175.739 176.117 0.000 0.000 1.236 275 I CA -0.319 60.991 61.300 0.016 0.000 1.089 275 I CB 0.112 38.109 38.000 -0.005 0.000 1.601 275 I HN 0.104 nan 8.210 nan 0.000 0.573 276 M N 2.336 121.894 119.600 -0.070 0.000 2.267 276 M HA 0.281 4.760 4.480 -0.002 0.000 0.303 276 M C 1.101 177.348 176.300 -0.088 0.000 1.164 276 M CA 0.023 55.259 55.300 -0.106 0.000 1.060 276 M CB 0.341 32.786 32.600 -0.259 0.000 1.455 276 M HN 0.265 nan 8.290 nan 0.000 0.483 277 E N -0.661 119.526 120.200 -0.022 0.000 2.494 277 E HA -0.160 4.189 4.350 -0.002 0.000 0.249 277 E C -0.923 175.698 176.600 0.034 0.000 1.184 277 E CA 0.251 56.666 56.400 0.025 0.000 0.727 277 E CB -1.711 28.020 29.700 0.052 0.000 1.281 277 E HN 0.430 nan 8.360 nan 0.000 0.405 278 V N 1.943 121.876 119.914 0.032 0.000 2.408 278 V HA 0.120 4.239 4.120 -0.002 0.000 0.267 278 V C 0.591 176.704 176.094 0.031 0.000 1.047 278 V CA -0.259 62.063 62.300 0.036 0.000 0.937 278 V CB 1.211 33.054 31.823 0.033 0.000 0.999 278 V HN 0.158 nan 8.190 nan 0.000 0.472 279 N N 7.448 126.165 118.700 0.029 0.000 2.511 279 N HA 0.377 5.116 4.740 -0.002 0.000 0.249 279 N C -2.005 173.515 175.510 0.017 0.000 0.971 279 N CA -2.009 51.052 53.050 0.019 0.000 0.938 279 N CB 2.524 41.019 38.487 0.013 0.000 1.131 279 N HN 0.195 nan 8.380 nan 0.000 0.505 280 P HA -0.067 nan 4.420 nan 0.000 0.218 280 P C 1.155 178.459 177.300 0.008 0.000 1.149 280 P CA 1.291 64.398 63.100 0.012 0.000 0.817 280 P CB 0.145 31.852 31.700 0.012 0.000 0.785 281 T N -3.498 111.059 114.554 0.005 0.000 3.113 281 T HA 0.007 4.356 4.350 -0.002 0.000 0.263 281 T C 1.384 176.085 174.700 0.002 0.000 1.143 281 T CA 0.663 62.765 62.100 0.002 0.000 1.090 281 T CB -1.006 67.861 68.868 -0.001 0.000 0.922 281 T HN 0.053 nan 8.240 nan 0.000 0.521 282 L N 0.833 122.059 121.223 0.005 0.000 2.628 282 L HA 0.399 4.738 4.340 -0.002 0.000 0.229 282 L C 1.422 178.297 176.870 0.007 0.000 1.137 282 L CA -0.492 54.352 54.840 0.006 0.000 0.909 282 L CB -0.054 42.011 42.059 0.010 0.000 1.137 282 L HN 0.365 nan 8.230 nan 0.000 0.470 283 G N -0.179 108.624 108.800 0.006 0.000 2.349 283 G HA2 0.121 4.080 3.960 -0.002 0.000 0.281 283 G HA3 0.121 4.080 3.960 -0.002 0.000 0.281 283 G C 0.621 175.521 174.900 -0.001 0.000 1.182 283 G CA -0.384 44.718 45.100 0.003 0.000 0.899 283 G HN 0.159 nan 8.290 nan 0.000 0.455 284 K N 0.379 120.777 120.400 -0.003 0.000 2.362 284 K HA -0.063 4.256 4.320 -0.002 0.000 0.202 284 K C 1.193 177.789 176.600 -0.007 0.000 1.045 284 K CA 1.402 57.686 56.287 -0.005 0.000 0.936 284 K CB -0.051 32.444 32.500 -0.008 0.000 0.747 284 K HN 0.686 nan 8.250 nan 0.000 0.467 285 T N -4.846 109.703 114.554 -0.008 0.000 2.889 285 T HA 0.229 4.578 4.350 -0.002 0.000 0.315 285 T C -2.677 172.018 174.700 -0.008 0.000 1.291 285 T CA -1.909 60.186 62.100 -0.009 0.000 1.028 285 T CB 2.095 70.955 68.868 -0.012 0.000 1.235 285 T HN -0.341 nan 8.240 nan 0.000 0.491 286 P HA -0.180 nan 4.420 nan 0.000 0.217 286 P C 1.467 178.762 177.300 -0.009 0.000 1.151 286 P CA 1.598 64.694 63.100 -0.006 0.000 0.849 286 P CB 0.154 31.851 31.700 -0.006 0.000 0.787 287 E N 1.006 121.199 120.200 -0.012 0.000 2.070 287 E HA -0.251 4.098 4.350 -0.002 0.000 0.197 287 E C 1.713 178.302 176.600 -0.018 0.000 1.004 287 E CA 1.807 58.197 56.400 -0.017 0.000 0.805 287 E CB -1.117 28.570 29.700 -0.021 0.000 0.744 287 E HN 0.304 nan 8.360 nan 0.000 0.451 288 E N -0.227 119.963 120.200 -0.016 0.000 2.268 288 E HA -0.098 4.251 4.350 -0.002 0.000 0.195 288 E C 2.063 178.660 176.600 -0.004 0.000 0.995 288 E CA 1.067 57.459 56.400 -0.014 0.000 0.836 288 E CB 0.157 29.850 29.700 -0.012 0.000 0.763 288 E HN 0.235 nan 8.360 nan 0.000 0.491 289 V N 0.684 120.596 119.914 -0.003 0.000 2.379 289 V HA -0.154 3.965 4.120 -0.002 0.000 0.243 289 V C 2.274 178.368 176.094 0.001 0.000 1.035 289 V CA 1.722 64.024 62.300 0.002 0.000 1.035 289 V CB -0.484 31.340 31.823 0.002 0.000 0.673 289 V HN 0.237 nan 8.190 nan 0.000 0.457 290 T N -0.172 114.379 114.554 -0.005 0.000 2.708 290 T HA -0.210 4.139 4.350 -0.002 0.000 0.266 290 T C 1.997 176.690 174.700 -0.012 0.000 1.037 290 T CA 1.758 63.853 62.100 -0.008 0.000 1.146 290 T CB -0.193 68.667 68.868 -0.013 0.000 0.865 290 T HN 0.310 nan 8.240 nan 0.000 0.435 291 R N 0.434 120.924 120.500 -0.017 0.000 2.147 291 R HA -0.156 4.183 4.340 -0.002 0.000 0.225 291 R C 2.635 178.933 176.300 -0.003 0.000 1.120 291 R CA 2.218 58.304 56.100 -0.024 0.000 0.891 291 R CB -0.957 29.327 30.300 -0.027 0.000 0.822 291 R HN 0.296 nan 8.270 nan 0.000 0.433 292 T N 0.782 115.346 114.554 0.018 0.000 2.602 292 T HA -0.245 4.104 4.350 -0.002 0.000 0.264 292 T C 1.870 176.590 174.700 0.033 0.000 1.085 292 T CA 2.017 64.143 62.100 0.042 0.000 1.164 292 T CB -0.561 68.332 68.868 0.041 0.000 0.860 292 T HN 0.094 nan 8.240 nan 0.000 0.442 293 V N 2.181 122.107 119.914 0.019 0.000 2.219 293 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 293 V C 2.459 178.559 176.094 0.010 0.000 1.053 293 V CA 2.090 64.398 62.300 0.013 0.000 1.009 293 V CB -0.765 31.062 31.823 0.008 0.000 0.636 293 V HN 0.463 nan 8.190 nan 0.000 0.445 294 N N 0.366 119.067 118.700 0.003 0.000 2.187 294 N HA -0.183 4.556 4.740 -0.002 0.000 0.194 294 N C 1.662 177.187 175.510 0.025 0.000 1.002 294 N CA 2.134 55.184 53.050 0.001 0.000 0.882 294 N CB -0.490 37.982 38.487 -0.025 0.000 1.003 294 N HN 0.770 nan 8.380 nan 0.000 0.443 295 T N -4.097 110.481 114.554 0.041 0.000 3.145 295 T HA 0.545 4.894 4.350 -0.002 0.000 0.255 295 T C 1.017 175.730 174.700 0.022 0.000 1.039 295 T CA 0.147 62.312 62.100 0.109 0.000 0.928 295 T CB 0.361 69.350 68.868 0.201 0.000 1.029 295 T HN 0.119 nan 8.240 nan 0.000 0.554 296 A N -0.013 122.799 122.820 -0.013 0.000 2.390 296 A HA 0.676 4.995 4.320 -0.002 0.000 0.232 296 A C 1.739 179.278 177.584 -0.076 0.000 1.233 296 A CA -0.001 51.996 52.037 -0.067 0.000 0.907 296 A CB 0.235 19.221 19.000 -0.023 0.000 0.967 296 A HN 0.398 nan 8.150 nan 0.000 0.512 297 V N -1.456 118.432 119.914 -0.043 0.000 3.090 297 V HA 0.091 4.210 4.120 -0.002 0.000 0.237 297 V C 2.738 178.810 176.094 -0.037 0.000 1.209 297 V CA 1.143 63.424 62.300 -0.033 0.000 1.209 297 V CB -0.172 31.646 31.823 -0.009 0.000 0.971 297 V HN 0.451 nan 8.190 nan 0.000 0.477 298 A N 0.514 123.333 122.820 -0.001 0.000 1.892 298 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 298 A C 2.122 179.657 177.584 -0.082 0.000 1.188 298 A CA 2.213 54.266 52.037 0.026 0.000 0.631 298 A CB -0.651 18.476 19.000 0.212 0.000 0.822 298 A HN 0.482 nan 8.150 nan 0.000 0.447 299 L N -0.775 120.358 121.223 -0.150 0.000 2.046 299 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 299 L C 2.856 179.567 176.870 -0.264 0.000 1.077 299 L CA 1.792 56.458 54.840 -0.291 0.000 0.747 299 L CB -1.076 40.676 42.059 -0.513 0.000 0.896 299 L HN 0.424 nan 8.230 nan 0.000 0.432 300 T N 0.302 114.740 114.554 -0.193 0.000 2.674 300 T HA -0.168 4.181 4.350 -0.002 0.000 0.265 300 T C 1.877 176.535 174.700 -0.069 0.000 1.039 300 T CA 1.121 63.148 62.100 -0.121 0.000 1.150 300 T CB -0.446 68.409 68.868 -0.021 0.000 0.864 300 T HN 0.181 nan 8.240 nan 0.000 0.427 301 L N 1.345 122.545 121.223 -0.038 0.000 2.551 301 L HA -0.062 4.277 4.340 -0.002 0.000 0.230 301 L C 2.630 179.437 176.870 -0.105 0.000 1.163 301 L CA 0.629 55.459 54.840 -0.018 0.000 0.826 301 L CB -0.428 41.616 42.059 -0.025 0.000 0.943 301 L HN 0.297 nan 8.230 nan 0.000 0.452 302 S N -0.927 114.663 115.700 -0.182 0.000 2.441 302 S HA -0.093 4.376 4.470 -0.002 0.000 0.224 302 S C 1.975 176.372 174.600 -0.338 0.000 1.043 302 S CA 0.492 58.545 58.200 -0.244 0.000 0.948 302 S CB -0.063 63.003 63.200 -0.224 0.000 0.810 302 S HN 0.615 nan 8.310 nan 0.000 0.504 303 C N 1.122 120.158 119.300 -0.441 0.000 2.466 303 C HA 0.262 4.721 4.460 -0.002 0.000 0.283 303 C C 1.063 175.443 174.990 -1.018 0.000 1.472 303 C CA -0.303 58.311 59.018 -0.674 0.000 1.765 303 C CB -2.268 24.956 27.740 -0.859 0.000 1.724 303 C HN 0.545 nan 8.230 nan 0.000 0.560 304 F N 0.872 120.684 119.950 -0.231 0.000 2.805 304 F HA 0.502 5.028 4.527 -0.002 0.000 0.317 304 F C 1.571 177.114 175.800 -0.430 0.000 1.146 304 F CA 0.259 58.081 58.000 -0.297 0.000 1.265 304 F CB -0.067 38.630 39.000 -0.504 0.000 0.992 304 F HN 0.318 nan 8.300 nan 0.000 0.511 305 G N -0.495 107.753 108.800 -0.921 0.000 2.792 305 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.201 305 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.201 305 G C 0.414 174.977 174.900 -0.562 0.000 1.322 305 G CA -0.313 44.032 45.100 -1.259 0.000 0.910 305 G HN 0.102 nan 8.290 nan 0.000 0.535 306 T N 3.337 117.717 114.554 -0.290 0.000 2.447 306 T HA 0.243 4.592 4.350 -0.002 0.000 0.224 306 T C 0.254 174.850 174.700 -0.173 0.000 1.058 306 T CA 1.303 63.301 62.100 -0.169 0.000 1.224 306 T CB 0.112 68.914 68.868 -0.110 0.000 1.029 306 T HN 0.551 nan 8.240 nan 0.000 0.475 307 K N 2.900 123.225 120.400 -0.124 0.000 2.164 307 K HA 0.327 4.646 4.320 -0.002 0.000 0.258 307 K C 1.280 177.850 176.600 -0.051 0.000 0.951 307 K CA -0.968 55.267 56.287 -0.087 0.000 0.844 307 K CB 1.579 34.046 32.500 -0.056 0.000 1.099 307 K HN 0.406 nan 8.250 nan 0.000 0.435 308 R N 1.415 121.891 120.500 -0.041 0.000 2.120 308 R HA -0.172 4.167 4.340 -0.002 0.000 0.234 308 R C 1.607 177.906 176.300 -0.003 0.000 1.123 308 R CA 1.774 57.863 56.100 -0.019 0.000 0.975 308 R CB 0.037 30.328 30.300 -0.014 0.000 0.866 308 R HN 0.723 nan 8.270 nan 0.000 0.446 309 E N 0.124 120.325 120.200 0.002 0.000 2.401 309 E HA 0.006 4.355 4.350 -0.002 0.000 0.199 309 E C 0.669 177.275 176.600 0.011 0.000 1.023 309 E CA 0.539 56.947 56.400 0.013 0.000 0.859 309 E CB 0.074 29.787 29.700 0.023 0.000 0.780 309 E HN 0.282 nan 8.360 nan 0.000 0.523 310 G N 0.187 108.986 108.800 -0.001 0.000 2.525 310 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.685 310 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.685 310 G C -1.347 173.552 174.900 -0.003 0.000 1.290 310 G CA -0.345 44.754 45.100 -0.002 0.000 0.915 310 G HN 0.204 nan 8.290 nan 0.000 0.548 311 N N 0.008 118.706 118.700 -0.003 0.000 2.732 311 N HA 0.671 5.410 4.740 -0.002 0.000 0.259 311 N C -1.116 174.409 175.510 0.026 0.000 1.402 311 N CA -0.327 52.707 53.050 -0.028 0.000 0.829 311 N CB 2.142 40.597 38.487 -0.054 0.000 1.495 311 N HN 1.085 nan 8.380 nan 0.000 0.511 312 H N -1.533 117.544 119.070 0.012 0.000 3.085 312 H HA 0.326 4.881 4.556 -0.002 0.000 0.356 312 H C -1.429 173.988 175.328 0.147 0.000 1.178 312 H CA -0.659 55.419 56.048 0.049 0.000 1.214 312 H CB 1.724 31.494 29.762 0.013 0.000 1.881 312 H HN 0.297 nan 8.280 nan 0.000 0.538 313 K N 2.944 123.544 120.400 0.334 0.000 2.322 313 K HA 0.237 4.556 4.320 -0.002 0.000 0.283 313 K C -2.402 174.333 176.600 0.225 0.000 1.042 313 K CA -1.437 54.970 56.287 0.200 0.000 0.958 313 K CB 0.538 33.146 32.500 0.180 0.000 0.984 313 K HN 0.362 nan 8.250 nan 0.000 0.473 314 P HA -0.051 nan 4.420 nan 0.000 0.266 314 P C -0.707 176.631 177.300 0.064 0.000 1.195 314 P CA 0.597 63.755 63.100 0.097 0.000 0.768 314 P CB 0.533 32.255 31.700 0.036 0.000 0.838 315 E N -1.587 118.648 120.200 0.058 0.000 4.071 315 E HA -0.167 4.182 4.350 -0.002 0.000 0.355 315 E C -0.412 176.162 176.600 -0.044 0.000 0.653 315 E CA 1.129 57.534 56.400 0.008 0.000 1.298 315 E CB -1.901 27.796 29.700 -0.004 0.000 1.712 315 E HN 0.429 nan 8.360 nan 0.000 0.416 316 T N 1.567 116.076 114.554 -0.074 0.000 2.794 316 T HA 0.208 4.557 4.350 -0.002 0.000 0.304 316 T C -0.495 173.962 174.700 -0.405 0.000 0.973 316 T CA -0.283 61.645 62.100 -0.288 0.000 0.972 316 T CB 0.580 69.168 68.868 -0.467 0.000 0.952 316 T HN 0.114 nan 8.240 nan 0.000 0.509 317 D N 2.307 122.547 120.400 -0.267 0.000 2.383 317 D HA 0.084 4.723 4.640 -0.002 0.000 0.245 317 D C 0.249 176.421 176.300 -0.213 0.000 1.263 317 D CA -0.268 53.630 54.000 -0.169 0.000 0.936 317 D CB 0.237 40.987 40.800 -0.083 0.000 1.053 317 D HN 0.499 nan 8.370 nan 0.000 0.507 318 Y N 2.594 122.876 120.300 -0.030 0.000 2.688 318 Y HA 0.097 4.646 4.550 -0.002 0.000 0.311 318 Y C 0.602 176.489 175.900 -0.022 0.000 1.185 318 Y CA 0.188 58.274 58.100 -0.023 0.000 1.336 318 Y CB -0.170 38.270 38.460 -0.033 0.000 1.015 318 Y HN 0.338 nan 8.280 nan 0.000 0.522 319 L N 0.000 121.264 121.223 0.068 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 319 L CA 0.000 54.865 54.840 0.042 0.000 0.813 319 L CB 0.000 42.077 42.059 0.030 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502