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 3nm1_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGXXMVI GWSVGFPEEV DELSKMGPXX VDYIGVGTLF PTLTKKNPKK DATA SEQUENCE APMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL SXXXSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP VGYSATETRL DATA SEQUENCE LLNNLLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSXXTNGTS VEDIPCVAVE DATA SEQUENCE AGPIXXXXXX XXXGCSLGST IACMIGGQPS EGNLFHAVVA GVMLYKAAGK DATA SEQUENCE IASEKCNGSG SFQVELIDAL YRLTRENTPV TWAPKLTHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.342 176.600 -0.430 0.000 0.988 2 K CA 0.000 56.155 56.287 -0.219 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 3 F N 0.199 120.084 119.950 -0.109 0.000 2.575 3 F HA 0.580 5.108 4.527 0.002 0.000 0.330 3 F C 0.210 175.845 175.800 -0.275 0.000 1.056 3 F CA -0.862 57.007 58.000 -0.219 0.000 0.964 3 F CB 2.403 41.222 39.000 -0.302 0.000 1.258 3 F HN 0.507 nan 8.300 nan 0.000 0.484 4 S N 0.646 116.263 115.700 -0.139 0.000 2.472 4 S HA 0.303 4.774 4.470 0.002 0.000 0.303 4 S C 0.813 175.214 174.600 -0.332 0.000 1.099 4 S CA -0.701 57.396 58.200 -0.173 0.000 1.077 4 S CB 1.145 64.285 63.200 -0.099 0.000 1.031 4 S HN 0.693 nan 8.310 nan 0.000 0.487 5 K N 2.447 122.718 120.400 -0.215 0.000 2.081 5 K HA -0.270 4.051 4.320 0.002 0.000 0.222 5 K C 1.983 178.529 176.600 -0.090 0.000 1.055 5 K CA 2.427 58.648 56.287 -0.111 0.000 0.954 5 K CB -0.566 31.987 32.500 0.088 0.000 0.732 5 K HN 0.868 nan 8.250 nan 0.000 0.458 6 E N 1.355 121.535 120.200 -0.035 0.000 2.526 6 E HA -0.121 4.230 4.350 0.002 0.000 0.198 6 E C 1.429 178.021 176.600 -0.013 0.000 1.091 6 E CA 0.780 57.195 56.400 0.025 0.000 0.880 6 E CB -0.476 29.249 29.700 0.042 0.000 0.873 6 E HN 0.513 nan 8.360 nan 0.000 0.527 7 Q N -1.264 118.460 119.800 -0.127 0.000 2.396 7 Q HA 0.191 4.532 4.340 0.002 0.000 0.209 7 Q C -0.259 175.692 176.000 -0.082 0.000 0.906 7 Q CA -0.473 55.277 55.803 -0.088 0.000 0.927 7 Q CB 0.349 29.055 28.738 -0.054 0.000 1.069 7 Q HN 0.526 nan 8.270 nan 0.000 0.523 8 F N 2.448 122.329 119.950 -0.115 0.000 2.519 8 F HA 0.018 4.546 4.527 0.002 0.000 0.375 8 F C 0.469 176.004 175.800 -0.441 0.000 1.084 8 F CA -0.932 56.832 58.000 -0.394 0.000 1.147 8 F CB -0.024 38.658 39.000 -0.529 0.000 1.088 8 F HN -0.109 nan 8.300 nan 0.000 0.555 9 D N 3.265 123.542 120.400 -0.204 0.000 2.347 9 D HA 0.100 4.741 4.640 0.002 0.000 0.235 9 D C 0.072 176.183 176.300 -0.314 0.000 1.149 9 D CA -0.108 53.797 54.000 -0.158 0.000 0.850 9 D CB 0.332 41.090 40.800 -0.071 0.000 1.061 9 D HN 0.384 nan 8.370 nan 0.000 0.487 10 Y N 1.933 122.176 120.300 -0.095 0.000 2.466 10 Y HA 0.065 4.616 4.550 0.002 0.000 0.272 10 Y C 2.357 178.230 175.900 -0.044 0.000 1.169 10 Y CA -0.243 57.774 58.100 -0.139 0.000 1.285 10 Y CB 0.038 38.416 38.460 -0.137 0.000 1.078 10 Y HN 0.316 nan 8.280 nan 0.000 0.523 11 S N 0.753 116.509 115.700 0.094 0.000 2.427 11 S HA -0.247 4.224 4.470 0.002 0.000 0.261 11 S C 0.596 175.239 174.600 0.073 0.000 1.091 11 S CA 1.675 59.920 58.200 0.074 0.000 1.251 11 S CB -0.546 62.678 63.200 0.040 0.000 1.160 11 S HN 0.289 nan 8.310 nan 0.000 0.436 12 L N 0.987 122.239 121.223 0.048 0.000 2.401 12 L HA 0.446 4.787 4.340 0.002 0.000 0.263 12 L C -1.429 175.491 176.870 0.083 0.000 1.004 12 L CA -0.678 54.192 54.840 0.050 0.000 0.881 12 L CB 0.948 43.015 42.059 0.014 0.000 1.219 12 L HN 0.269 nan 8.230 nan 0.000 0.441 13 Y N 5.694 125.964 120.300 -0.049 0.000 2.404 13 Y HA 0.488 5.039 4.550 0.002 0.000 0.344 13 Y C -1.113 174.740 175.900 -0.079 0.000 0.970 13 Y CA -1.381 56.675 58.100 -0.074 0.000 1.180 13 Y CB 1.356 39.790 38.460 -0.043 0.000 1.138 13 Y HN 0.604 nan 8.280 nan 0.000 0.510 14 L N 7.827 129.191 121.223 0.237 0.000 2.260 14 L HA 0.517 4.858 4.340 0.002 0.000 0.289 14 L C -1.131 175.751 176.870 0.020 0.000 1.057 14 L CA -0.292 54.578 54.840 0.049 0.000 0.811 14 L CB 0.762 42.826 42.059 0.009 0.000 1.184 14 L HN 0.388 nan 8.230 nan 0.000 0.429 15 V N 4.426 124.274 119.914 -0.110 0.000 2.630 15 V HA 0.533 4.655 4.120 0.002 0.000 0.305 15 V C 0.466 176.517 176.094 -0.071 0.000 1.046 15 V CA -0.505 61.722 62.300 -0.121 0.000 0.934 15 V CB 2.019 33.692 31.823 -0.250 0.000 1.003 15 V HN 0.851 nan 8.190 nan 0.000 0.451 16 T N 2.950 117.479 114.554 -0.042 0.000 2.929 16 T HA 0.411 4.762 4.350 0.002 0.000 0.284 16 T C -0.921 173.758 174.700 -0.034 0.000 1.014 16 T CA -0.293 61.791 62.100 -0.026 0.000 1.051 16 T CB 0.792 69.658 68.868 -0.002 0.000 1.028 16 T HN 0.802 nan 8.240 nan 0.000 0.485 17 D N 0.614 120.999 120.400 -0.026 0.000 2.591 17 D HA 0.146 4.787 4.640 0.002 0.000 0.222 17 D C 1.031 177.323 176.300 -0.014 0.000 1.360 17 D CA -0.171 53.812 54.000 -0.028 0.000 0.967 17 D CB 1.671 42.453 40.800 -0.031 0.000 1.456 17 D HN 0.540 nan 8.370 nan 0.000 0.588 18 S N 1.824 117.517 115.700 -0.012 0.000 2.343 18 S HA -0.049 4.422 4.470 0.002 0.000 0.219 18 S C 1.450 176.048 174.600 -0.004 0.000 1.033 18 S CA 1.144 59.348 58.200 0.007 0.000 1.014 18 S CB -0.297 62.915 63.200 0.020 0.000 0.915 18 S HN 0.420 nan 8.310 nan 0.000 0.435 19 G N 0.671 109.458 108.800 -0.021 0.000 2.916 19 G HA2 0.561 4.522 3.960 0.002 0.000 0.280 19 G HA3 0.561 4.522 3.960 0.002 0.000 0.280 19 G C -0.017 174.874 174.900 -0.016 0.000 0.758 19 G CA -0.030 45.056 45.100 -0.022 0.000 1.993 19 G HN 0.623 nan 8.290 nan 0.000 0.564 20 M N 1.274 120.869 119.600 -0.009 0.000 1.794 20 M HA 0.147 4.628 4.480 0.002 0.000 0.377 20 M C -0.437 175.862 176.300 -0.001 0.000 0.911 20 M CA -0.081 55.215 55.300 -0.006 0.000 1.154 20 M CB 0.074 32.668 32.600 -0.009 0.000 2.342 20 M HN 0.198 nan 8.290 nan 0.000 0.902 21 I N 4.130 124.702 120.570 0.003 0.000 2.556 21 I HA 0.195 4.366 4.170 0.002 0.000 0.284 21 I C -1.960 174.162 176.117 0.008 0.000 1.114 21 I CA -1.422 59.883 61.300 0.009 0.000 1.418 21 I CB 0.335 38.347 38.000 0.019 0.000 1.394 21 I HN 0.087 nan 8.210 nan 0.000 0.552 22 P HA 0.169 nan 4.420 nan 0.000 0.271 22 P C -0.312 176.993 177.300 0.009 0.000 1.216 22 P CA -0.273 62.831 63.100 0.006 0.000 0.771 22 P CB 0.431 32.134 31.700 0.005 0.000 0.864 23 E N 1.827 122.031 120.200 0.006 0.000 2.562 23 E HA 0.329 4.680 4.350 0.002 0.000 0.241 23 E C 1.243 177.849 176.600 0.009 0.000 1.136 23 E CA 0.559 56.963 56.400 0.007 0.000 0.952 23 E CB -1.225 28.477 29.700 0.004 0.000 0.975 23 E HN 0.831 nan 8.360 nan 0.000 0.494 24 G N 2.622 111.430 108.800 0.014 0.000 3.898 24 G HA2 -0.133 3.828 3.960 0.002 0.000 0.196 24 G HA3 -0.133 3.828 3.960 0.002 0.000 0.196 24 G C 0.636 175.549 174.900 0.023 0.000 1.322 24 G CA -0.003 45.106 45.100 0.016 0.000 0.942 24 G HN 0.630 nan 8.290 nan 0.000 0.400 25 K N 0.997 121.411 120.400 0.024 0.000 2.148 25 K HA 0.656 4.977 4.320 0.002 0.000 0.239 25 K C -0.001 176.624 176.600 0.042 0.000 1.018 25 K CA 0.259 56.565 56.287 0.033 0.000 0.923 25 K CB 1.241 33.757 32.500 0.027 0.000 1.117 25 K HN 0.476 nan 8.250 nan 0.000 0.477 26 T N -2.333 112.256 114.554 0.059 0.000 2.901 26 T HA 0.199 4.550 4.350 0.002 0.000 0.293 26 T C 0.651 175.402 174.700 0.085 0.000 1.084 26 T CA -0.931 61.215 62.100 0.076 0.000 1.008 26 T CB 1.051 69.976 68.868 0.095 0.000 1.170 26 T HN 0.380 nan 8.240 nan 0.000 0.509 27 L N 0.638 121.916 121.223 0.092 0.000 1.971 27 L HA -0.008 4.333 4.340 0.002 0.000 0.215 27 L C 2.192 179.116 176.870 0.090 0.000 1.072 27 L CA 1.965 56.852 54.840 0.078 0.000 0.758 27 L CB -1.499 40.609 42.059 0.083 0.000 0.889 27 L HN 0.854 nan 8.230 nan 0.000 0.433 28 Y N 0.473 120.778 120.300 0.009 0.000 2.014 28 Y HA -0.298 4.253 4.550 0.002 0.000 0.272 28 Y C 2.400 178.304 175.900 0.006 0.000 1.164 28 Y CA 2.511 60.615 58.100 0.007 0.000 1.114 28 Y CB -1.061 37.404 38.460 0.009 0.000 0.961 28 Y HN 0.295 nan 8.280 nan 0.000 0.489 29 G N -0.414 108.514 108.800 0.212 0.000 2.547 29 G HA2 -0.326 3.636 3.960 0.002 0.000 0.221 29 G HA3 -0.326 3.636 3.960 0.002 0.000 0.221 29 G C 1.431 176.334 174.900 0.005 0.000 1.140 29 G CA 1.420 46.587 45.100 0.111 0.000 0.760 29 G HN 0.437 nan 8.290 nan 0.000 0.583 30 Q N -0.114 119.682 119.800 -0.008 0.000 2.036 30 Q HA 0.054 4.395 4.340 0.002 0.000 0.195 30 Q C 3.030 178.979 176.000 -0.085 0.000 0.971 30 Q CA 0.914 56.696 55.803 -0.036 0.000 0.826 30 Q CB -1.107 27.620 28.738 -0.018 0.000 0.896 30 Q HN 0.348 nan 8.270 nan 0.000 0.449 31 V N 2.173 122.026 119.914 -0.102 0.000 2.439 31 V HA -0.287 3.834 4.120 0.002 0.000 0.253 31 V C 2.314 178.275 176.094 -0.221 0.000 1.074 31 V CA 2.165 64.379 62.300 -0.143 0.000 1.076 31 V CB -0.550 31.192 31.823 -0.136 0.000 0.664 31 V HN 0.429 nan 8.190 nan 0.000 0.461 32 E N 0.111 120.143 120.200 -0.281 0.000 2.016 32 E HA -0.160 4.191 4.350 0.002 0.000 0.190 32 E C 2.244 178.713 176.600 -0.218 0.000 0.985 32 E CA 1.103 57.318 56.400 -0.309 0.000 0.802 32 E CB -0.256 29.259 29.700 -0.309 0.000 0.762 32 E HN 0.544 nan 8.360 nan 0.000 0.448 33 A N 0.351 123.092 122.820 -0.132 0.000 2.186 33 A HA -0.096 4.225 4.320 0.002 0.000 0.219 33 A C 2.053 179.582 177.584 -0.092 0.000 1.159 33 A CA 1.609 53.595 52.037 -0.086 0.000 0.680 33 A CB -0.627 18.344 19.000 -0.048 0.000 0.787 33 A HN 0.437 nan 8.150 nan 0.000 0.467 34 G N -0.884 107.845 108.800 -0.117 0.000 2.576 34 G HA2 0.104 4.065 3.960 0.002 0.000 0.210 34 G HA3 0.104 4.065 3.960 0.002 0.000 0.210 34 G C 1.427 176.246 174.900 -0.135 0.000 1.143 34 G CA 0.449 45.487 45.100 -0.103 0.000 0.819 34 G HN 0.380 nan 8.290 nan 0.000 0.534 35 L N 0.243 121.336 121.223 -0.217 0.000 2.046 35 L HA -0.134 4.207 4.340 0.002 0.000 0.208 35 L C 3.084 179.782 176.870 -0.285 0.000 1.077 35 L CA 1.180 55.831 54.840 -0.316 0.000 0.747 35 L CB -0.377 41.326 42.059 -0.593 0.000 0.896 35 L HN 0.265 nan 8.230 nan 0.000 0.432 36 Q N -0.371 119.281 119.800 -0.246 0.000 2.170 36 Q HA -0.129 4.212 4.340 0.002 0.000 0.203 36 Q C 1.292 177.264 176.000 -0.048 0.000 0.976 36 Q CA 1.093 56.834 55.803 -0.103 0.000 0.858 36 Q CB 0.024 28.729 28.738 -0.055 0.000 0.907 36 Q HN 0.540 nan 8.270 nan 0.000 0.433 37 N N -1.833 116.831 118.700 -0.060 0.000 2.184 37 N HA 0.109 4.850 4.740 0.002 0.000 0.206 37 N C 0.533 176.025 175.510 -0.030 0.000 1.151 37 N CA 0.826 53.855 53.050 -0.034 0.000 0.878 37 N CB 1.944 40.412 38.487 -0.031 0.000 1.014 37 N HN 0.315 nan 8.380 nan 0.000 0.512 38 G N 0.020 108.796 108.800 -0.040 0.000 2.870 38 G HA2 -0.157 3.805 3.960 0.002 0.000 0.216 38 G HA3 -0.157 3.805 3.960 0.002 0.000 0.216 38 G C -0.040 174.839 174.900 -0.034 0.000 0.973 38 G CA -0.475 44.608 45.100 -0.027 0.000 0.807 38 G HN 0.059 nan 8.290 nan 0.000 0.573 39 V N 1.836 121.718 119.914 -0.053 0.000 2.872 39 V HA 0.431 4.552 4.120 0.002 0.000 0.307 39 V C 1.698 177.756 176.094 -0.060 0.000 1.072 39 V CA 1.736 64.003 62.300 -0.054 0.000 1.148 39 V CB 1.430 33.210 31.823 -0.071 0.000 0.954 39 V HN 0.781 nan 8.190 nan 0.000 0.490 40 T N 1.184 115.695 114.554 -0.071 0.000 3.041 40 T HA 0.417 4.768 4.350 0.002 0.000 0.276 40 T C -0.435 174.148 174.700 -0.194 0.000 0.948 40 T CA -0.067 61.973 62.100 -0.099 0.000 0.885 40 T CB 0.164 68.984 68.868 -0.080 0.000 1.175 40 T HN 0.351 nan 8.240 nan 0.000 0.529 41 L N 0.962 122.054 121.223 -0.218 0.000 2.592 41 L HA 0.752 5.093 4.340 0.002 0.000 0.258 41 L C -2.113 174.637 176.870 -0.201 0.000 0.926 41 L CA -0.630 53.981 54.840 -0.382 0.000 0.885 41 L CB 2.348 43.941 42.059 -0.776 0.000 1.380 41 L HN 0.011 nan 8.230 nan 0.000 0.415 42 V N 3.957 123.771 119.914 -0.166 0.000 2.623 42 V HA 0.522 4.643 4.120 0.002 0.000 0.304 42 V C -0.707 175.440 176.094 0.088 0.000 1.054 42 V CA -0.458 61.855 62.300 0.022 0.000 0.882 42 V CB 1.807 33.622 31.823 -0.013 0.000 1.002 42 V HN 0.838 nan 8.190 nan 0.000 0.424 43 Q N 4.551 124.495 119.800 0.240 0.000 2.274 43 Q HA 0.631 4.973 4.340 0.002 0.000 0.260 43 Q C -1.359 174.708 176.000 0.112 0.000 0.974 43 Q CA -0.653 55.270 55.803 0.200 0.000 0.876 43 Q CB 1.872 30.757 28.738 0.246 0.000 1.297 43 Q HN 0.708 nan 8.270 nan 0.000 0.446 44 I N 3.932 124.581 120.570 0.132 0.000 2.336 44 I HA 0.383 4.554 4.170 0.002 0.000 0.292 44 I C -0.159 176.028 176.117 0.115 0.000 0.991 44 I CA -0.534 60.838 61.300 0.122 0.000 1.227 44 I CB 1.478 39.595 38.000 0.196 0.000 1.366 44 I HN 0.594 nan 8.210 nan 0.000 0.466 45 R N 5.567 126.080 120.500 0.020 0.000 2.310 45 R HA 0.343 4.685 4.340 0.002 0.000 0.324 45 R C -0.948 175.278 176.300 -0.123 0.000 0.955 45 R CA -0.403 55.688 56.100 -0.014 0.000 0.830 45 R CB 1.046 31.331 30.300 -0.026 0.000 1.154 45 R HN 0.496 nan 8.270 nan 0.000 0.458 46 E N 4.262 124.322 120.200 -0.233 0.000 2.761 46 E HA 0.112 4.463 4.350 0.002 0.000 0.266 46 E C -0.418 176.050 176.600 -0.219 0.000 1.097 46 E CA -0.464 55.714 56.400 -0.370 0.000 0.773 46 E CB 1.506 30.679 29.700 -0.878 0.000 1.453 46 E HN 0.474 nan 8.360 nan 0.000 0.388 47 K N 0.555 120.895 120.400 -0.100 0.000 2.486 47 K HA 0.019 4.340 4.320 0.002 0.000 0.194 47 K C 0.396 176.975 176.600 -0.034 0.000 1.033 47 K CA 0.643 56.910 56.287 -0.033 0.000 1.004 47 K CB 0.687 33.175 32.500 -0.019 0.000 0.798 47 K HN 0.322 nan 8.250 nan 0.000 0.495 48 D N -0.064 120.292 120.400 -0.073 0.000 3.099 48 D HA 0.097 4.738 4.640 0.002 0.000 0.291 48 D C 0.465 176.727 176.300 -0.064 0.000 1.209 48 D CA 0.105 54.069 54.000 -0.061 0.000 1.032 48 D CB -0.142 40.615 40.800 -0.072 0.000 1.324 48 D HN -0.033 nan 8.370 nan 0.000 0.440 49 A N 1.757 124.515 122.820 -0.103 0.000 2.536 49 A HA 0.030 4.351 4.320 0.002 0.000 0.234 49 A C 0.223 177.830 177.584 0.038 0.000 1.076 49 A CA 0.398 52.384 52.037 -0.085 0.000 0.769 49 A CB 0.040 18.996 19.000 -0.073 0.000 1.020 49 A HN 0.057 nan 8.150 nan 0.000 0.508 50 D N 0.569 121.014 120.400 0.075 0.000 2.339 50 D HA 0.162 4.803 4.640 0.002 0.000 0.245 50 D C 1.085 177.527 176.300 0.237 0.000 1.115 50 D CA 0.282 54.361 54.000 0.131 0.000 0.917 50 D CB 0.936 41.790 40.800 0.091 0.000 1.192 50 D HN 0.587 nan 8.370 nan 0.000 0.428 51 T N 1.160 115.840 114.554 0.210 0.000 2.751 51 T HA -0.237 4.114 4.350 0.002 0.000 0.268 51 T C 1.673 176.496 174.700 0.205 0.000 1.045 51 T CA 1.405 63.635 62.100 0.217 0.000 1.142 51 T CB 0.095 69.031 68.868 0.114 0.000 0.851 51 T HN 0.401 nan 8.240 nan 0.000 0.474 52 K N -0.293 120.219 120.400 0.186 0.000 2.098 52 K HA 0.075 4.396 4.320 0.002 0.000 0.203 52 K C 2.033 178.751 176.600 0.197 0.000 1.051 52 K CA 0.550 56.927 56.287 0.151 0.000 0.957 52 K CB -0.196 32.375 32.500 0.118 0.000 0.738 52 K HN 0.370 nan 8.250 nan 0.000 0.447 53 F N 0.930 120.943 119.950 0.105 0.000 2.234 53 F HA -0.171 4.357 4.527 0.002 0.000 0.299 53 F C 1.803 177.702 175.800 0.165 0.000 1.087 53 F CA 0.722 58.781 58.000 0.098 0.000 1.340 53 F CB -0.109 38.926 39.000 0.058 0.000 1.031 53 F HN 0.014 nan 8.300 nan 0.000 0.500 54 F N 1.541 121.625 119.950 0.224 0.000 2.011 54 F HA -0.253 4.274 4.527 0.001 0.000 0.296 54 F C 2.158 177.957 175.800 -0.001 0.000 1.144 54 F CA 1.842 59.916 58.000 0.122 0.000 1.185 54 F CB -1.183 37.887 39.000 0.117 0.000 0.961 54 F HN -0.046 nan 8.300 nan 0.000 0.485 55 I N 0.190 120.886 120.570 0.209 0.000 2.315 55 I HA -0.327 3.844 4.170 0.002 0.000 0.251 55 I C 2.275 178.397 176.117 0.007 0.000 1.125 55 I CA 1.696 63.007 61.300 0.018 0.000 1.392 55 I CB -0.550 37.433 38.000 -0.029 0.000 1.065 55 I HN 0.293 nan 8.210 nan 0.000 0.424 56 E N 0.126 120.309 120.200 -0.029 0.000 2.150 56 E HA -0.240 4.111 4.350 0.002 0.000 0.193 56 E C 1.905 178.421 176.600 -0.139 0.000 0.985 56 E CA 0.927 57.266 56.400 -0.103 0.000 0.814 56 E CB 0.030 29.636 29.700 -0.156 0.000 0.752 56 E HN 0.471 nan 8.360 nan 0.000 0.466 57 E N -0.465 119.638 120.200 -0.161 0.000 2.452 57 E HA 0.079 4.430 4.350 0.002 0.000 0.197 57 E C 1.663 178.286 176.600 0.039 0.000 1.022 57 E CA 0.302 56.639 56.400 -0.104 0.000 0.890 57 E CB 0.266 29.846 29.700 -0.200 0.000 0.918 57 E HN 0.176 nan 8.360 nan 0.000 0.496 58 A N 0.492 123.372 122.820 0.100 0.000 2.014 58 A HA -0.037 4.284 4.320 0.002 0.000 0.218 58 A C 1.891 179.494 177.584 0.032 0.000 1.163 58 A CA 0.687 52.788 52.037 0.107 0.000 0.652 58 A CB -0.118 18.929 19.000 0.078 0.000 0.808 58 A HN 0.263 nan 8.150 nan 0.000 0.449 59 L N -1.590 119.639 121.223 0.010 0.000 2.357 59 L HA 0.010 4.351 4.340 0.002 0.000 0.211 59 L C 2.615 179.493 176.870 0.014 0.000 1.075 59 L CA 0.815 55.654 54.840 -0.002 0.000 0.830 59 L CB -0.226 41.827 42.059 -0.011 0.000 0.996 59 L HN 0.515 nan 8.230 nan 0.000 0.467 60 Q N 0.568 120.379 119.800 0.018 0.000 2.291 60 Q HA -0.140 4.201 4.340 0.002 0.000 0.205 60 Q C 2.023 178.117 176.000 0.157 0.000 0.970 60 Q CA 1.239 57.072 55.803 0.050 0.000 0.876 60 Q CB 0.317 29.052 28.738 -0.004 0.000 0.935 60 Q HN 0.555 nan 8.270 nan 0.000 0.455 61 I N -0.142 120.494 120.570 0.110 0.000 2.729 61 I HA -0.137 4.034 4.170 0.002 0.000 0.256 61 I C 2.346 178.482 176.117 0.033 0.000 1.115 61 I CA 0.374 61.735 61.300 0.102 0.000 1.446 61 I CB -0.161 37.882 38.000 0.071 0.000 1.176 61 I HN 0.122 nan 8.210 nan 0.000 0.446 62 K N 1.510 121.896 120.400 -0.022 0.000 2.218 62 K HA -0.284 4.038 4.320 0.002 0.000 0.205 62 K C 1.859 178.368 176.600 -0.151 0.000 1.046 62 K CA 1.818 58.011 56.287 -0.156 0.000 0.933 62 K CB -0.015 32.367 32.500 -0.197 0.000 0.728 62 K HN 0.317 nan 8.250 nan 0.000 0.454 63 E N 0.470 120.669 120.200 -0.002 0.000 2.028 63 E HA -0.167 4.185 4.350 0.002 0.000 0.191 63 E C 2.053 178.732 176.600 0.131 0.000 0.988 63 E CA 0.702 57.148 56.400 0.077 0.000 0.799 63 E CB -0.065 29.694 29.700 0.098 0.000 0.755 63 E HN 0.288 nan 8.360 nan 0.000 0.447 64 L N 0.941 122.254 121.223 0.149 0.000 2.187 64 L HA -0.195 4.146 4.340 0.002 0.000 0.213 64 L C 2.098 179.082 176.870 0.189 0.000 1.100 64 L CA 1.260 56.187 54.840 0.145 0.000 0.765 64 L CB -0.581 41.455 42.059 -0.040 0.000 0.904 64 L HN 0.484 nan 8.230 nan 0.000 0.437 65 C N -0.963 118.411 119.300 0.125 0.000 2.610 65 C HA -0.116 4.345 4.460 0.002 0.000 0.285 65 C C 2.510 177.689 174.990 0.315 0.000 1.267 65 C CA 0.202 59.319 59.018 0.165 0.000 1.716 65 C CB -1.231 26.553 27.740 0.074 0.000 2.117 65 C HN 0.558 nan 8.230 nan 0.000 0.481 66 H N 1.324 120.500 119.070 0.177 0.000 2.437 66 H HA -0.161 4.397 4.556 0.002 0.000 0.296 66 H C 2.260 177.653 175.328 0.109 0.000 1.121 66 H CA 1.840 57.996 56.048 0.180 0.000 1.255 66 H CB -0.910 28.934 29.762 0.137 0.000 1.366 66 H HN 0.533 nan 8.280 nan 0.000 0.512 67 A N 0.340 123.280 122.820 0.200 0.000 1.908 67 A HA -0.203 4.118 4.320 0.002 0.000 0.218 67 A C 1.431 178.952 177.584 -0.105 0.000 1.181 67 A CA 1.856 53.898 52.037 0.007 0.000 0.627 67 A CB -0.579 18.381 19.000 -0.066 0.000 0.818 67 A HN 0.557 nan 8.150 nan 0.000 0.445 68 H N -1.650 117.473 119.070 0.088 0.000 2.538 68 H HA 0.205 4.762 4.556 0.002 0.000 0.286 68 H C 0.843 176.230 175.328 0.099 0.000 1.035 68 H CA 0.341 56.429 56.048 0.067 0.000 1.169 68 H CB 0.045 29.828 29.762 0.035 0.000 1.417 68 H HN 0.570 nan 8.280 nan 0.000 0.567 69 N N -0.231 118.602 118.700 0.222 0.000 2.863 69 N HA -0.204 4.537 4.740 0.002 0.000 0.245 69 N C -0.421 175.345 175.510 0.426 0.000 1.001 69 N CA 0.852 54.062 53.050 0.267 0.000 0.901 69 N CB -1.184 37.397 38.487 0.158 0.000 1.124 69 N HN 0.311 nan 8.380 nan 0.000 0.582 70 V N 0.640 120.735 119.914 0.302 0.000 2.509 70 V HA 0.685 4.806 4.120 0.002 0.000 0.284 70 V C -2.098 174.011 176.094 0.025 0.000 1.047 70 V CA -1.498 60.853 62.300 0.085 0.000 0.952 70 V CB 1.266 33.093 31.823 0.007 0.000 0.988 70 V HN 0.047 nan 8.190 nan 0.000 0.469 71 P HA 0.382 nan 4.420 nan 0.000 0.276 71 P C -1.341 175.865 177.300 -0.158 0.000 1.252 71 P CA -0.496 62.358 63.100 -0.411 0.000 0.802 71 P CB 0.832 32.139 31.700 -0.655 0.000 1.035 72 L N 1.757 122.958 121.223 -0.037 0.000 2.381 72 L HA 0.541 4.882 4.340 0.002 0.000 0.274 72 L C -1.275 175.584 176.870 -0.019 0.000 0.988 72 L CA -0.511 54.300 54.840 -0.047 0.000 0.824 72 L CB 0.963 42.998 42.059 -0.040 0.000 1.263 72 L HN 0.159 nan 8.230 nan 0.000 0.410 73 I N 5.510 126.073 120.570 -0.012 0.000 2.493 73 I HA 0.481 4.652 4.170 0.002 0.000 0.298 73 I C -0.265 175.933 176.117 0.135 0.000 0.998 73 I CA -0.237 61.101 61.300 0.064 0.000 1.137 73 I CB 1.723 39.782 38.000 0.099 0.000 1.310 73 I HN 0.435 nan 8.210 nan 0.000 0.445 74 I N 4.553 125.212 120.570 0.148 0.000 2.437 74 I HA 0.288 4.459 4.170 0.002 0.000 0.298 74 I C 0.076 176.326 176.117 0.222 0.000 0.984 74 I CA -0.596 60.812 61.300 0.180 0.000 1.214 74 I CB 1.382 39.440 38.000 0.096 0.000 1.365 74 I HN 0.633 nan 8.210 nan 0.000 0.469 75 N N 5.275 124.135 118.700 0.267 0.000 2.455 75 N HA 0.017 4.758 4.740 0.002 0.000 0.280 75 N C 0.540 176.193 175.510 0.238 0.000 1.055 75 N CA -0.259 52.941 53.050 0.250 0.000 0.961 75 N CB 0.863 39.465 38.487 0.192 0.000 1.121 75 N HN 0.819 nan 8.380 nan 0.000 0.476 76 D N 1.950 122.471 120.400 0.201 0.000 4.631 76 D HA -0.306 4.336 4.640 0.002 0.000 0.171 76 D C -0.290 176.085 176.300 0.125 0.000 1.837 76 D CA 1.368 55.460 54.000 0.153 0.000 0.787 76 D CB -0.580 40.302 40.800 0.137 0.000 0.675 76 D HN 0.609 nan 8.370 nan 0.000 0.667 77 R N 1.025 121.610 120.500 0.142 0.000 2.593 77 R HA 0.378 4.720 4.340 0.002 0.000 0.282 77 R C 1.719 178.024 176.300 0.008 0.000 1.300 77 R CA -0.207 55.939 56.100 0.076 0.000 1.221 77 R CB 0.518 30.872 30.300 0.090 0.000 1.157 77 R HN 0.387 nan 8.270 nan 0.000 0.555 78 I N 1.652 122.234 120.570 0.020 0.000 2.361 78 I HA -0.266 3.906 4.170 0.002 0.000 0.251 78 I C 1.154 177.260 176.117 -0.018 0.000 1.133 78 I CA 1.939 63.244 61.300 0.008 0.000 1.413 78 I CB 0.073 38.081 38.000 0.014 0.000 1.073 78 I HN 0.479 nan 8.210 nan 0.000 0.424 79 D N 1.281 121.665 120.400 -0.027 0.000 2.097 79 D HA -0.195 4.447 4.640 0.002 0.000 0.195 79 D C 2.006 178.257 176.300 -0.082 0.000 0.989 79 D CA 1.618 55.595 54.000 -0.039 0.000 0.827 79 D CB -1.163 39.621 40.800 -0.026 0.000 0.966 79 D HN 0.301 nan 8.370 nan 0.000 0.456 80 V N 0.642 120.467 119.914 -0.149 0.000 2.688 80 V HA -0.175 3.947 4.120 0.002 0.000 0.256 80 V C 2.532 178.500 176.094 -0.209 0.000 1.084 80 V CA 1.561 63.698 62.300 -0.271 0.000 1.103 80 V CB -1.003 30.439 31.823 -0.635 0.000 0.688 80 V HN 0.451 nan 8.190 nan 0.000 0.480 81 A N 0.396 123.142 122.820 -0.124 0.000 1.843 81 A HA -0.109 4.213 4.320 0.002 0.000 0.213 81 A C 2.192 179.761 177.584 -0.026 0.000 1.202 81 A CA 1.648 53.651 52.037 -0.056 0.000 0.607 81 A CB -0.401 18.594 19.000 -0.007 0.000 0.847 81 A HN 0.468 nan 8.150 nan 0.000 0.445 82 M N 0.087 119.676 119.600 -0.017 0.000 2.267 82 M HA -0.096 4.385 4.480 0.002 0.000 0.263 82 M C 2.275 178.569 176.300 -0.011 0.000 1.063 82 M CA 1.379 56.677 55.300 -0.003 0.000 1.090 82 M CB -0.581 32.017 32.600 -0.002 0.000 1.392 82 M HN 0.425 nan 8.290 nan 0.000 0.422 83 A N 1.450 124.250 122.820 -0.033 0.000 1.930 83 A HA -0.035 4.286 4.320 0.002 0.000 0.217 83 A C 1.851 179.418 177.584 -0.029 0.000 1.175 83 A CA 1.387 53.403 52.037 -0.035 0.000 0.627 83 A CB -0.615 18.351 19.000 -0.056 0.000 0.815 83 A HN 0.658 nan 8.150 nan 0.000 0.443 84 I N -4.475 116.073 120.570 -0.037 0.000 3.914 84 I HA 0.570 4.742 4.170 0.002 0.000 0.333 84 I C 0.893 177.012 176.117 0.004 0.000 1.449 84 I CA 0.096 61.382 61.300 -0.024 0.000 1.135 84 I CB -0.078 37.894 38.000 -0.046 0.000 1.073 84 I HN 0.301 nan 8.210 nan 0.000 0.401 85 G N 1.373 110.186 108.800 0.022 0.000 2.298 85 G HA2 -0.077 3.884 3.960 0.002 0.000 0.287 85 G HA3 -0.077 3.884 3.960 0.002 0.000 0.287 85 G C 0.382 175.334 174.900 0.088 0.000 1.075 85 G CA 0.024 45.159 45.100 0.059 0.000 0.960 85 G HN 1.025 nan 8.290 nan 0.000 0.502 86 A N -0.442 122.418 122.820 0.067 0.000 2.386 86 A HA 0.567 4.888 4.320 0.002 0.000 0.248 86 A C 1.268 178.942 177.584 0.151 0.000 1.082 86 A CA 0.587 52.675 52.037 0.085 0.000 0.789 86 A CB 0.428 19.460 19.000 0.054 0.000 1.025 86 A HN 0.279 nan 8.150 nan 0.000 0.490 87 D N 0.499 121.015 120.400 0.195 0.000 2.249 87 D HA 0.231 4.872 4.640 0.002 0.000 0.205 87 D C 0.898 177.362 176.300 0.274 0.000 0.962 87 D CA 1.779 55.959 54.000 0.299 0.000 0.860 87 D CB 0.224 41.255 40.800 0.385 0.000 0.955 87 D HN 0.756 nan 8.370 nan 0.000 0.505 88 G N 0.049 108.946 108.800 0.160 0.000 2.559 88 G HA2 0.542 4.504 3.960 0.002 0.000 0.291 88 G HA3 0.542 4.504 3.960 0.002 0.000 0.291 88 G C -1.692 173.291 174.900 0.138 0.000 1.424 88 G CA -0.825 44.368 45.100 0.155 0.000 0.786 88 G HN 0.102 nan 8.290 nan 0.000 0.485 89 I N -2.179 118.482 120.570 0.151 0.000 2.533 89 I HA 0.696 4.868 4.170 0.002 0.000 0.290 89 I C -1.098 175.127 176.117 0.180 0.000 1.056 89 I CA -1.112 60.281 61.300 0.154 0.000 1.057 89 I CB 2.400 40.458 38.000 0.097 0.000 1.240 89 I HN 0.576 nan 8.210 nan 0.000 0.423 90 H N 5.720 124.881 119.070 0.152 0.000 2.597 90 H HA 0.700 5.257 4.556 0.002 0.000 0.303 90 H C -0.573 174.833 175.328 0.129 0.000 1.057 90 H CA -0.453 55.683 56.048 0.146 0.000 1.261 90 H CB 1.309 31.211 29.762 0.234 0.000 1.397 90 H HN 0.697 nan 8.280 nan 0.000 0.461 91 V N 2.853 122.729 119.914 -0.063 0.000 3.177 91 V HA 0.940 5.061 4.120 0.002 0.000 0.319 91 V C 0.265 176.432 176.094 0.121 0.000 1.125 91 V CA -0.045 62.311 62.300 0.093 0.000 1.029 91 V CB 1.597 33.477 31.823 0.096 0.000 1.119 91 V HN 0.802 nan 8.190 nan 0.000 0.452 92 G N -0.268 108.628 108.800 0.161 0.000 3.042 92 G HA2 0.460 4.422 3.960 0.002 0.000 0.278 92 G HA3 0.460 4.422 3.960 0.002 0.000 0.278 92 G C -0.222 174.717 174.900 0.065 0.000 1.371 92 G CA -0.191 44.947 45.100 0.063 0.000 1.009 92 G HN 0.765 nan 8.290 nan 0.000 0.523 93 Q N -1.143 118.599 119.800 -0.096 0.000 2.364 93 Q HA 0.022 4.363 4.340 0.002 0.000 0.207 93 Q C 1.167 177.182 176.000 0.025 0.000 0.970 93 Q CA 1.708 57.453 55.803 -0.096 0.000 0.888 93 Q CB 0.115 28.708 28.738 -0.241 0.000 0.951 93 Q HN 0.557 nan 8.270 nan 0.000 0.469 94 D N -0.691 119.725 120.400 0.026 0.000 2.441 94 D HA 0.038 4.679 4.640 0.002 0.000 0.210 94 D C -0.294 176.038 176.300 0.053 0.000 1.102 94 D CA 0.046 54.064 54.000 0.030 0.000 0.840 94 D CB 0.459 41.263 40.800 0.007 0.000 0.990 94 D HN 0.190 nan 8.370 nan 0.000 0.505 95 D N -0.139 120.308 120.400 0.079 0.000 2.430 95 D HA 0.062 4.703 4.640 0.002 0.000 0.285 95 D C 0.543 176.890 176.300 0.080 0.000 1.210 95 D CA -0.477 53.570 54.000 0.080 0.000 1.080 95 D CB 0.104 40.961 40.800 0.094 0.000 1.134 95 D HN -0.012 nan 8.370 nan 0.000 0.562 96 M N 1.081 120.719 119.600 0.064 0.000 2.217 96 M HA 0.160 4.641 4.480 0.002 0.000 0.352 96 M C -2.342 173.973 176.300 0.024 0.000 1.376 96 M CA -1.048 54.275 55.300 0.038 0.000 1.107 96 M CB 0.753 33.365 32.600 0.021 0.000 1.723 96 M HN -0.135 nan 8.290 nan 0.000 0.461 97 P HA -0.155 nan 4.420 nan 0.000 0.261 97 P C 0.444 177.683 177.300 -0.102 0.000 1.158 97 P CA 0.250 63.331 63.100 -0.031 0.000 0.758 97 P CB 0.080 31.766 31.700 -0.023 0.000 0.763 98 I N 5.248 125.687 120.570 -0.218 0.000 2.394 98 I HA -0.077 4.094 4.170 0.002 0.000 0.251 98 I C -0.819 175.185 176.117 -0.189 0.000 1.136 98 I CA 1.254 62.386 61.300 -0.280 0.000 1.425 98 I CB -2.935 34.749 38.000 -0.528 0.000 1.079 98 I HN 0.287 nan 8.210 nan 0.000 0.425 99 P HA -0.195 nan 4.420 nan 0.000 0.214 99 P C 2.184 179.436 177.300 -0.080 0.000 1.169 99 P CA 1.845 64.880 63.100 -0.108 0.000 0.908 99 P CB -0.120 31.528 31.700 -0.086 0.000 0.791 100 M N -1.129 118.432 119.600 -0.065 0.000 2.115 100 M HA -0.185 4.296 4.480 0.002 0.000 0.258 100 M C 2.434 178.706 176.300 -0.045 0.000 1.071 100 M CA 2.060 57.334 55.300 -0.045 0.000 1.100 100 M CB -1.354 31.226 32.600 -0.032 0.000 1.292 100 M HN -0.176 nan 8.290 nan 0.000 0.415 101 I N -0.299 120.239 120.570 -0.053 0.000 2.143 101 I HA -0.369 3.802 4.170 0.002 0.000 0.245 101 I C 2.747 178.837 176.117 -0.045 0.000 1.068 101 I CA 1.503 62.775 61.300 -0.047 0.000 1.326 101 I CB -0.648 37.312 38.000 -0.066 0.000 1.028 101 I HN 0.317 nan 8.210 nan 0.000 0.412 102 R N 1.692 122.153 120.500 -0.064 0.000 2.070 102 R HA -0.181 4.160 4.340 0.002 0.000 0.233 102 R C 2.128 178.405 176.300 -0.039 0.000 1.137 102 R CA 1.746 57.813 56.100 -0.055 0.000 0.945 102 R CB -0.616 29.638 30.300 -0.077 0.000 0.845 102 R HN 0.225 nan 8.270 nan 0.000 0.430 103 K N 0.144 120.520 120.400 -0.041 0.000 2.520 103 K HA -0.085 4.236 4.320 0.002 0.000 0.197 103 K C 1.014 177.601 176.600 -0.022 0.000 1.044 103 K CA 1.138 57.406 56.287 -0.031 0.000 0.938 103 K CB -0.032 32.450 32.500 -0.031 0.000 0.767 103 K HN 0.286 nan 8.250 nan 0.000 0.481 104 L N -0.660 120.552 121.223 -0.019 0.000 2.664 104 L HA 0.062 4.403 4.340 0.002 0.000 0.233 104 L C 1.346 178.213 176.870 -0.005 0.000 1.113 104 L CA -0.139 54.694 54.840 -0.011 0.000 0.896 104 L CB 0.664 42.718 42.059 -0.009 0.000 1.163 104 L HN -0.008 nan 8.230 nan 0.000 0.497 105 V N -4.129 115.783 119.914 -0.005 0.000 3.305 105 V HA 0.612 4.733 4.120 0.002 0.000 0.247 105 V C 1.033 177.131 176.094 0.007 0.000 1.426 105 V CA 0.116 62.420 62.300 0.007 0.000 1.162 105 V CB -0.193 31.641 31.823 0.018 0.000 0.961 105 V HN 0.325 nan 8.190 nan 0.000 0.449 110 V N 6.085 126.176 119.914 0.294 0.000 2.498 110 V HA 0.594 4.715 4.120 0.002 0.000 0.279 110 V C -0.798 175.435 176.094 0.232 0.000 1.048 110 V CA -0.219 62.284 62.300 0.338 0.000 0.967 110 V CB 1.181 33.352 31.823 0.580 0.000 0.988 110 V HN 0.769 nan 8.190 nan 0.000 0.473 111 I N 6.709 127.369 120.570 0.151 0.000 2.378 111 I HA 0.535 4.706 4.170 0.002 0.000 0.291 111 I C 0.853 176.876 176.117 -0.157 0.000 0.992 111 I CA -0.353 60.957 61.300 0.016 0.000 1.154 111 I CB 1.634 39.593 38.000 -0.068 0.000 1.315 111 I HN 0.772 nan 8.210 nan 0.000 0.448 112 G N 4.971 113.566 108.800 -0.342 0.000 2.425 112 G HA2 0.394 4.355 3.960 0.002 0.000 0.302 112 G HA3 0.394 4.355 3.960 0.002 0.000 0.302 112 G C -1.995 172.427 174.900 -0.797 0.000 1.159 112 G CA -0.159 44.271 45.100 -1.117 0.000 0.865 112 G HN 0.533 nan 8.290 nan 0.000 0.515 113 W N 0.636 121.394 121.300 -0.904 0.000 2.883 113 W HA 0.562 5.223 4.660 0.002 0.000 0.335 113 W C -0.405 175.937 176.519 -0.294 0.000 1.083 113 W CA -1.338 55.680 57.345 -0.546 0.000 1.233 113 W CB 2.057 31.351 29.460 -0.277 0.000 1.412 113 W HN 0.405 nan 8.180 nan 0.000 0.490 114 S N 3.222 118.742 115.700 -0.299 0.000 2.416 114 S HA 0.485 4.956 4.470 0.002 0.000 0.287 114 S C -0.506 173.819 174.600 -0.458 0.000 1.139 114 S CA -0.473 57.621 58.200 -0.177 0.000 1.058 114 S CB 0.297 63.474 63.200 -0.039 0.000 0.967 114 S HN 0.194 nan 8.310 nan 0.000 0.495 115 V N 2.711 122.468 119.914 -0.262 0.000 2.555 115 V HA 0.701 4.822 4.120 0.002 0.000 0.302 115 V C 0.997 177.049 176.094 -0.071 0.000 1.038 115 V CA -0.574 61.573 62.300 -0.255 0.000 0.887 115 V CB 1.776 33.503 31.823 -0.160 0.000 0.991 115 V HN 0.921 nan 8.190 nan 0.000 0.434 116 G N 2.739 111.574 108.800 0.059 0.000 2.695 116 G HA2 0.341 4.302 3.960 0.002 0.000 0.205 116 G HA3 0.341 4.302 3.960 0.002 0.000 0.205 116 G C -0.033 175.010 174.900 0.239 0.000 1.068 116 G CA 0.105 45.324 45.100 0.197 0.000 0.842 116 G HN 0.459 nan 8.290 nan 0.000 0.628 117 F N -0.419 119.458 119.950 -0.121 0.000 2.577 117 F HA 0.398 4.927 4.527 0.002 0.000 0.318 117 F C -1.737 174.018 175.800 -0.075 0.000 1.065 117 F CA -2.520 55.427 58.000 -0.088 0.000 0.929 117 F CB 2.576 41.528 39.000 -0.080 0.000 1.237 117 F HN -0.217 nan 8.300 nan 0.000 0.468 118 P HA -0.159 nan 4.420 nan 0.000 0.215 118 P C 0.893 178.239 177.300 0.077 0.000 1.153 118 P CA 1.568 64.705 63.100 0.061 0.000 0.853 118 P CB 0.230 31.953 31.700 0.038 0.000 0.788 119 E N 0.275 120.536 120.200 0.102 0.000 2.065 119 E HA -0.234 4.118 4.350 0.002 0.000 0.201 119 E C 1.892 178.535 176.600 0.072 0.000 1.016 119 E CA 1.501 57.947 56.400 0.076 0.000 0.818 119 E CB -1.082 28.655 29.700 0.062 0.000 0.749 119 E HN 0.437 nan 8.360 nan 0.000 0.453 120 E N 0.253 120.476 120.200 0.038 0.000 2.187 120 E HA -0.208 4.143 4.350 0.002 0.000 0.199 120 E C 2.082 178.770 176.600 0.148 0.000 1.004 120 E CA 1.453 57.861 56.400 0.014 0.000 0.813 120 E CB -0.193 29.369 29.700 -0.229 0.000 0.736 120 E HN 0.129 nan 8.360 nan 0.000 0.468 121 V N 1.770 121.743 119.914 0.099 0.000 2.343 121 V HA -0.245 3.876 4.120 0.002 0.000 0.247 121 V C 1.855 178.020 176.094 0.118 0.000 1.051 121 V CA 1.898 64.260 62.300 0.103 0.000 1.036 121 V CB -0.495 31.352 31.823 0.041 0.000 0.654 121 V HN 0.168 nan 8.190 nan 0.000 0.451 122 D N 0.302 120.763 120.400 0.101 0.000 2.116 122 D HA -0.193 4.448 4.640 0.002 0.000 0.193 122 D C 2.249 178.623 176.300 0.123 0.000 0.998 122 D CA 1.750 55.809 54.000 0.097 0.000 0.836 122 D CB -0.145 40.702 40.800 0.077 0.000 0.951 122 D HN 0.619 nan 8.370 nan 0.000 0.449 123 E N 0.427 120.717 120.200 0.150 0.000 2.107 123 E HA -0.088 4.263 4.350 0.002 0.000 0.191 123 E C 2.345 179.041 176.600 0.160 0.000 0.982 123 E CA 0.092 56.585 56.400 0.155 0.000 0.809 123 E CB -0.150 29.667 29.700 0.194 0.000 0.756 123 E HN 0.230 nan 8.360 nan 0.000 0.459 124 L N 0.869 122.242 121.223 0.250 0.000 2.043 124 L HA -0.236 4.105 4.340 0.002 0.000 0.212 124 L C 2.055 179.070 176.870 0.241 0.000 1.075 124 L CA 1.503 56.476 54.840 0.221 0.000 0.752 124 L CB -0.067 42.191 42.059 0.332 0.000 0.891 124 L HN 0.012 nan 8.230 nan 0.000 0.432 125 S N -0.370 115.469 115.700 0.231 0.000 2.406 125 S HA -0.036 4.435 4.470 0.002 0.000 0.224 125 S C 2.208 176.949 174.600 0.235 0.000 1.030 125 S CA 1.061 59.445 58.200 0.306 0.000 0.958 125 S CB -0.100 63.214 63.200 0.190 0.000 0.811 125 S HN 0.605 nan 8.310 nan 0.000 0.489 126 K N 1.314 121.800 120.400 0.144 0.000 2.442 126 K HA 0.106 4.427 4.320 0.002 0.000 0.198 126 K C 1.660 178.294 176.600 0.057 0.000 1.044 126 K CA 1.237 57.579 56.287 0.091 0.000 0.948 126 K CB -0.939 31.602 32.500 0.068 0.000 0.762 126 K HN 0.481 nan 8.250 nan 0.000 0.472 127 M N -1.413 118.222 119.600 0.057 0.000 2.447 127 M HA 0.240 4.722 4.480 0.002 0.000 0.266 127 M C 1.355 177.611 176.300 -0.073 0.000 1.120 127 M CA 0.897 56.188 55.300 -0.015 0.000 1.166 127 M CB 0.367 32.936 32.600 -0.052 0.000 1.349 127 M HN 0.554 nan 8.290 nan 0.000 0.463 128 G N 1.045 109.797 108.800 -0.080 0.000 2.549 128 G HA2 -0.092 3.869 3.960 0.002 0.000 0.404 128 G HA3 -0.092 3.869 3.960 0.002 0.000 0.404 128 G C -3.078 171.325 174.900 -0.827 0.000 1.292 128 G CA -1.054 43.804 45.100 -0.403 0.000 0.935 128 G HN 0.151 nan 8.290 nan 0.000 0.512 133 D N 2.250 122.749 120.400 0.166 0.000 2.380 133 D HA 0.152 4.793 4.640 0.002 0.000 0.212 133 D C 0.180 176.679 176.300 0.332 0.000 1.021 133 D CA 1.224 55.410 54.000 0.309 0.000 0.884 133 D CB 1.085 42.092 40.800 0.345 0.000 1.001 133 D HN 0.670 nan 8.370 nan 0.000 0.506 134 Y N 0.109 120.496 120.300 0.144 0.000 2.728 134 Y HA 0.597 5.148 4.550 0.002 0.000 0.330 134 Y C -1.600 174.364 175.900 0.107 0.000 1.234 134 Y CA -1.732 56.396 58.100 0.048 0.000 1.070 134 Y CB 0.956 39.368 38.460 -0.080 0.000 1.300 134 Y HN -0.188 nan 8.280 nan 0.000 0.467 135 I N -0.286 120.382 120.570 0.164 0.000 2.692 135 I HA 0.842 5.013 4.170 0.002 0.000 0.293 135 I C -0.376 175.908 176.117 0.278 0.000 1.200 135 I CA -1.225 60.143 61.300 0.113 0.000 1.036 135 I CB 2.361 40.412 38.000 0.084 0.000 1.258 135 I HN 1.024 nan 8.210 nan 0.000 0.421 136 G N 4.804 113.799 108.800 0.326 0.000 2.355 136 G HA2 0.512 4.474 3.960 0.002 0.000 0.276 136 G HA3 0.512 4.474 3.960 0.002 0.000 0.276 136 G C -0.327 174.630 174.900 0.094 0.000 1.198 136 G CA -0.493 44.752 45.100 0.241 0.000 0.876 136 G HN 0.541 nan 8.290 nan 0.000 0.478 137 V N 3.343 123.285 119.914 0.047 0.000 2.385 137 V HA 0.617 4.738 4.120 0.002 0.000 0.269 137 V C 1.321 177.402 176.094 -0.023 0.000 1.043 137 V CA 0.227 62.527 62.300 -0.000 0.000 0.906 137 V CB -0.020 31.793 31.823 -0.016 0.000 0.995 137 V HN 1.422 nan 8.190 nan 0.000 0.467 138 G N 5.256 114.039 108.800 -0.029 0.000 2.649 138 G HA2 -0.219 3.743 3.960 0.002 0.000 0.413 138 G HA3 -0.219 3.743 3.960 0.002 0.000 0.413 138 G C 0.057 174.935 174.900 -0.038 0.000 1.335 138 G CA 0.070 45.147 45.100 -0.038 0.000 0.917 138 G HN 0.894 nan 8.290 nan 0.000 0.552 139 T N 1.289 115.817 114.554 -0.044 0.000 2.738 139 T HA 0.446 4.797 4.350 0.002 0.000 0.298 139 T C 1.375 176.021 174.700 -0.089 0.000 0.962 139 T CA -0.695 61.382 62.100 -0.038 0.000 0.972 139 T CB 1.508 70.365 68.868 -0.018 0.000 0.928 139 T HN 0.439 nan 8.240 nan 0.000 0.474 140 L N 2.162 123.340 121.223 -0.074 0.000 2.007 140 L HA 0.360 4.701 4.340 0.002 0.000 0.205 140 L C 0.244 176.816 176.870 -0.498 0.000 1.073 140 L CA 1.514 56.207 54.840 -0.245 0.000 0.744 140 L CB -0.606 41.417 42.059 -0.059 0.000 0.898 140 L HN 0.587 nan 8.230 nan 0.000 0.435 141 F N -1.351 118.592 119.950 -0.012 0.000 2.577 141 F HA 0.478 5.006 4.527 0.002 0.000 0.318 141 F C -2.003 173.807 175.800 0.017 0.000 1.065 141 F CA -2.513 55.495 58.000 0.014 0.000 0.929 141 F CB 0.687 39.701 39.000 0.024 0.000 1.237 141 F HN -0.189 nan 8.300 nan 0.000 0.468 142 P HA 0.223 nan 4.420 nan 0.000 0.272 142 P C -0.578 176.789 177.300 0.111 0.000 1.223 142 P CA -0.108 63.062 63.100 0.115 0.000 0.784 142 P CB 1.155 32.914 31.700 0.098 0.000 0.923 143 T N 0.867 115.464 114.554 0.071 0.000 2.843 143 T HA 0.511 4.862 4.350 0.002 0.000 0.302 143 T C -0.644 174.077 174.700 0.036 0.000 1.232 143 T CA -0.573 61.563 62.100 0.060 0.000 1.009 143 T CB 0.477 69.378 68.868 0.055 0.000 1.254 143 T HN 0.124 nan 8.240 nan 0.000 0.504 144 L N 1.546 122.787 121.223 0.029 0.000 3.110 144 L HA 0.537 4.878 4.340 0.002 0.000 0.266 144 L C 1.165 178.041 176.870 0.010 0.000 1.257 144 L CA -0.198 54.652 54.840 0.016 0.000 1.038 144 L CB -0.567 41.499 42.059 0.012 0.000 1.395 144 L HN 0.517 nan 8.230 nan 0.000 0.566 145 T N -1.746 112.813 114.554 0.008 0.000 3.085 145 T HA 0.087 4.438 4.350 0.002 0.000 0.241 145 T C 0.858 175.553 174.700 -0.009 0.000 0.988 145 T CA 0.108 62.206 62.100 -0.003 0.000 1.117 145 T CB 0.318 69.182 68.868 -0.007 0.000 0.978 145 T HN 0.112 nan 8.240 nan 0.000 0.454 146 K N 3.670 124.066 120.400 -0.007 0.000 2.054 146 K HA 0.135 4.457 4.320 0.002 0.000 0.242 146 K C -0.018 176.580 176.600 -0.003 0.000 1.157 146 K CA -0.043 56.239 56.287 -0.008 0.000 1.079 146 K CB -0.409 32.086 32.500 -0.008 0.000 1.331 146 K HN 0.079 nan 8.250 nan 0.000 0.317 147 K N 2.734 123.131 120.400 -0.005 0.000 2.524 147 K HA -0.077 4.244 4.320 0.002 0.000 0.279 147 K C -0.141 176.458 176.600 -0.001 0.000 0.993 147 K CA 1.270 57.555 56.287 -0.004 0.000 1.030 147 K CB -0.345 32.151 32.500 -0.008 0.000 0.891 147 K HN 0.899 nan 8.250 nan 0.000 0.488 148 N N 2.807 121.507 118.700 0.000 0.000 2.614 148 N HA -0.114 4.627 4.740 0.002 0.000 0.276 148 N C -2.425 173.086 175.510 0.002 0.000 1.119 148 N CA 0.495 53.545 53.050 0.001 0.000 0.742 148 N CB -1.714 36.773 38.487 0.000 0.000 0.900 148 N HN 0.504 nan 8.380 nan 0.000 0.549 149 P HA 0.621 nan 4.420 nan 0.000 0.282 149 P C 0.576 177.879 177.300 0.005 0.000 1.249 149 P CA 0.415 63.518 63.100 0.005 0.000 0.806 149 P CB 1.462 33.167 31.700 0.008 0.000 0.984 150 K N 1.681 122.083 120.400 0.004 0.000 2.358 150 K HA 0.170 4.491 4.320 0.002 0.000 0.200 150 K C 1.157 177.766 176.600 0.015 0.000 1.030 150 K CA 0.594 56.881 56.287 0.000 0.000 1.097 150 K CB 0.007 32.498 32.500 -0.016 0.000 0.862 150 K HN 0.422 nan 8.250 nan 0.000 0.534 151 K N -1.107 119.312 120.400 0.033 0.000 4.324 151 K HA 0.811 5.133 4.320 0.002 0.000 0.228 151 K C -0.802 175.828 176.600 0.050 0.000 1.063 151 K CA 0.043 56.375 56.287 0.075 0.000 1.901 151 K CB 1.508 34.067 32.500 0.099 0.000 2.896 151 K HN 0.375 nan 8.250 nan 0.000 0.708 152 A N 1.304 124.142 122.820 0.029 0.000 2.319 152 A HA 0.257 4.578 4.320 0.002 0.000 0.298 152 A C -2.947 174.615 177.584 -0.038 0.000 1.003 152 A CA -1.151 50.886 52.037 -0.000 0.000 0.901 152 A CB -0.183 18.817 19.000 0.000 0.000 1.042 152 A HN 0.232 nan 8.150 nan 0.000 0.352 153 P HA 0.146 nan 4.420 nan 0.000 0.261 153 P C 0.734 177.947 177.300 -0.145 0.000 1.173 153 P CA 0.265 63.315 63.100 -0.084 0.000 0.760 153 P CB 0.394 32.067 31.700 -0.045 0.000 0.783 154 M N 2.124 121.602 119.600 -0.203 0.000 2.421 154 M HA 0.180 4.661 4.480 0.002 0.000 0.258 154 M C 0.768 176.908 176.300 -0.268 0.000 1.122 154 M CA 0.814 55.978 55.300 -0.227 0.000 1.078 154 M CB 0.079 32.544 32.600 -0.224 0.000 1.380 154 M HN 0.637 nan 8.290 nan 0.000 0.499 155 G N 0.672 109.244 108.800 -0.381 0.000 2.939 155 G HA2 -0.344 3.618 3.960 0.002 0.000 0.278 155 G HA3 -0.344 3.618 3.960 0.002 0.000 0.278 155 G C 0.412 175.088 174.900 -0.374 0.000 1.487 155 G CA 0.194 44.996 45.100 -0.497 0.000 0.935 155 G HN 0.516 nan 8.290 nan 0.000 0.553 156 T N -2.047 112.302 114.554 -0.341 0.000 2.699 156 T HA 0.014 4.365 4.350 0.002 0.000 0.268 156 T C 2.717 177.279 174.700 -0.231 0.000 1.036 156 T CA 3.023 64.982 62.100 -0.234 0.000 1.147 156 T CB -0.605 68.149 68.868 -0.190 0.000 0.862 156 T HN 2.150 nan 8.240 nan 0.000 0.446 157 A N 1.658 124.344 122.820 -0.224 0.000 1.978 157 A HA 0.192 4.513 4.320 0.002 0.000 0.220 157 A C 2.695 180.169 177.584 -0.183 0.000 1.170 157 A CA 1.776 53.683 52.037 -0.216 0.000 0.636 157 A CB -1.534 17.403 19.000 -0.105 0.000 0.810 157 A HN 0.681 nan 8.150 nan 0.000 0.448 158 G N -1.066 107.620 108.800 -0.190 0.000 2.430 158 G HA2 0.156 4.117 3.960 0.002 0.000 0.216 158 G HA3 0.156 4.117 3.960 0.002 0.000 0.216 158 G C 1.657 176.449 174.900 -0.180 0.000 1.146 158 G CA 1.098 46.079 45.100 -0.199 0.000 0.793 158 G HN 0.723 nan 8.290 nan 0.000 0.537 159 A N 1.036 123.752 122.820 -0.172 0.000 1.873 159 A HA 0.097 4.418 4.320 0.002 0.000 0.215 159 A C 2.336 179.846 177.584 -0.123 0.000 1.186 159 A CA 0.986 52.942 52.037 -0.135 0.000 0.616 159 A CB -0.375 18.549 19.000 -0.126 0.000 0.823 159 A HN 0.310 nan 8.150 nan 0.000 0.442 160 I N -0.992 119.488 120.570 -0.150 0.000 2.194 160 I HA -0.301 3.870 4.170 0.002 0.000 0.246 160 I C 2.753 178.805 176.117 -0.108 0.000 1.093 160 I CA 1.882 63.095 61.300 -0.145 0.000 1.355 160 I CB -0.354 37.521 38.000 -0.208 0.000 1.046 160 I HN 0.348 nan 8.210 nan 0.000 0.413 161 R N 0.118 120.551 120.500 -0.111 0.000 2.152 161 R HA -0.118 4.223 4.340 0.002 0.000 0.232 161 R C 2.157 178.418 176.300 -0.065 0.000 1.117 161 R CA 0.914 56.964 56.100 -0.084 0.000 0.981 161 R CB -0.004 30.237 30.300 -0.099 0.000 0.870 161 R HN 0.177 nan 8.270 nan 0.000 0.451 162 V N 0.749 120.619 119.914 -0.073 0.000 2.239 162 V HA -0.228 3.893 4.120 0.002 0.000 0.242 162 V C 2.151 178.220 176.094 -0.043 0.000 1.038 162 V CA 1.697 63.967 62.300 -0.051 0.000 1.002 162 V CB -0.408 31.383 31.823 -0.055 0.000 0.641 162 V HN 0.330 nan 8.190 nan 0.000 0.449 163 L N 0.115 121.308 121.223 -0.050 0.000 2.270 163 L HA -0.265 4.076 4.340 0.002 0.000 0.217 163 L C 1.902 178.753 176.870 -0.033 0.000 1.107 163 L CA 1.586 56.401 54.840 -0.042 0.000 0.772 163 L CB -0.756 41.278 42.059 -0.042 0.000 0.902 163 L HN 0.400 nan 8.230 nan 0.000 0.439 164 D N -0.494 119.888 120.400 -0.031 0.000 2.347 164 D HA 0.029 4.670 4.640 0.002 0.000 0.213 164 D C 1.909 178.201 176.300 -0.012 0.000 0.985 164 D CA 0.828 54.818 54.000 -0.017 0.000 0.879 164 D CB 0.303 41.092 40.800 -0.017 0.000 0.919 164 D HN 0.267 nan 8.370 nan 0.000 0.526 165 A N -0.322 122.488 122.820 -0.016 0.000 2.220 165 A HA 0.161 4.482 4.320 0.002 0.000 0.211 165 A C 1.793 179.362 177.584 -0.024 0.000 1.176 165 A CA -0.064 51.968 52.037 -0.008 0.000 0.834 165 A CB -0.174 18.828 19.000 0.004 0.000 0.868 165 A HN 0.175 nan 8.150 nan 0.000 0.488 166 L N -0.377 120.819 121.223 -0.045 0.000 2.551 166 L HA -0.065 4.276 4.340 0.002 0.000 0.228 166 L C 1.878 178.707 176.870 -0.069 0.000 1.153 166 L CA 0.666 55.454 54.840 -0.087 0.000 0.851 166 L CB -0.129 41.871 42.059 -0.097 0.000 0.959 166 L HN 0.378 nan 8.230 nan 0.000 0.451 167 E N -0.602 119.579 120.200 -0.031 0.000 2.182 167 E HA -0.024 4.328 4.350 0.002 0.000 0.195 167 E C 1.878 178.480 176.600 0.002 0.000 0.933 167 E CA -0.009 56.385 56.400 -0.010 0.000 0.940 167 E CB -0.257 29.443 29.700 -0.000 0.000 0.945 167 E HN 0.144 nan 8.360 nan 0.000 0.477 168 R N 0.920 121.424 120.500 0.005 0.000 2.208 168 R HA -0.220 4.121 4.340 0.002 0.000 0.262 168 R C 0.929 177.243 176.300 0.023 0.000 1.166 168 R CA 2.109 58.218 56.100 0.014 0.000 0.987 168 R CB -0.102 30.206 30.300 0.014 0.000 0.887 168 R HN 0.068 nan 8.270 nan 0.000 0.459 169 N N -0.451 118.258 118.700 0.016 0.000 2.205 169 N HA 0.007 4.748 4.740 0.002 0.000 0.201 169 N C -0.769 174.768 175.510 0.044 0.000 1.128 169 N CA -0.115 52.955 53.050 0.034 0.000 0.867 169 N CB 0.544 39.046 38.487 0.025 0.000 0.996 169 N HN 0.121 nan 8.380 nan 0.000 0.503 170 N N 1.372 120.087 118.700 0.026 0.000 2.676 170 N HA -0.240 4.502 4.740 0.002 0.000 0.290 170 N C -0.870 174.680 175.510 0.067 0.000 1.109 170 N CA 0.557 53.641 53.050 0.057 0.000 0.779 170 N CB -0.735 37.809 38.487 0.095 0.000 0.947 170 N HN 0.328 nan 8.380 nan 0.000 0.566 171 A N 3.507 126.193 122.820 -0.224 0.000 3.290 171 A HA 0.165 4.487 4.320 0.002 0.000 0.297 171 A C 1.407 178.571 177.584 -0.700 0.000 1.285 171 A CA -0.131 51.360 52.037 -0.910 0.000 1.060 171 A CB -0.304 17.960 19.000 -1.226 0.000 1.114 171 A HN 0.681 nan 8.150 nan 0.000 0.601 172 H N -1.206 117.738 119.070 -0.210 0.000 2.520 172 H HA -0.255 4.302 4.556 0.002 0.000 0.295 172 H C 1.404 176.742 175.328 0.017 0.000 1.096 172 H CA 1.841 57.862 56.048 -0.044 0.000 1.249 172 H CB -0.640 29.171 29.762 0.082 0.000 1.365 172 H HN 0.926 nan 8.280 nan 0.000 0.556 173 W N 1.335 122.370 121.300 -0.442 0.000 2.640 173 W HA 0.233 4.895 4.660 0.002 0.000 0.268 173 W C 0.593 177.067 176.519 -0.075 0.000 1.263 173 W CA -0.615 56.550 57.345 -0.299 0.000 1.344 173 W CB -0.661 28.558 29.460 -0.402 0.000 1.093 173 W HN 0.184 nan 8.180 nan 0.000 0.603 174 C N 5.557 124.519 119.300 -0.563 0.000 2.325 174 C HA 0.503 4.964 4.460 0.002 0.000 0.347 174 C C 0.895 175.807 174.990 -0.128 0.000 1.263 174 C CA -1.190 57.665 59.018 -0.273 0.000 1.806 174 C CB -0.468 26.971 27.740 -0.501 0.000 2.405 174 C HN 0.212 nan 8.230 nan 0.000 0.537 175 R N 3.276 123.767 120.500 -0.016 0.000 2.574 175 R HA 0.624 4.965 4.340 0.002 0.000 0.266 175 R C 0.269 176.521 176.300 -0.080 0.000 1.157 175 R CA -0.100 55.944 56.100 -0.094 0.000 1.187 175 R CB 0.448 30.586 30.300 -0.270 0.000 1.179 175 R HN 0.889 nan 8.270 nan 0.000 0.600 176 T N -2.892 111.590 114.554 -0.120 0.000 2.933 176 T HA 0.591 4.942 4.350 0.002 0.000 0.305 176 T C -0.485 174.180 174.700 -0.058 0.000 1.092 176 T CA -0.879 61.196 62.100 -0.041 0.000 1.008 176 T CB 1.472 70.326 68.868 -0.023 0.000 1.102 176 T HN 0.342 nan 8.240 nan 0.000 0.469 177 V N -0.139 119.795 119.914 0.033 0.000 2.638 177 V HA 0.951 5.073 4.120 0.002 0.000 0.306 177 V C 0.521 176.646 176.094 0.052 0.000 1.052 177 V CA -0.873 61.459 62.300 0.055 0.000 0.885 177 V CB 1.339 33.248 31.823 0.144 0.000 0.999 177 V HN 1.319 nan 8.190 nan 0.000 0.424 178 G N 2.910 111.724 108.800 0.023 0.000 2.420 178 G HA2 0.689 4.650 3.960 0.002 0.000 0.284 178 G HA3 0.689 4.650 3.960 0.002 0.000 0.284 178 G C -0.921 173.975 174.900 -0.007 0.000 1.177 178 G CA -0.507 44.596 45.100 0.005 0.000 0.841 178 G HN 0.982 nan 8.290 nan 0.000 0.527 179 I N 0.130 120.690 120.570 -0.016 0.000 2.865 179 I HA 0.688 4.859 4.170 0.002 0.000 0.302 179 I C 0.023 176.132 176.117 -0.014 0.000 1.140 179 I CA -0.239 61.035 61.300 -0.043 0.000 1.021 179 I CB 2.194 40.142 38.000 -0.086 0.000 1.233 179 I HN 1.203 nan 8.210 nan 0.000 0.427 180 G N 3.908 112.694 108.800 -0.023 0.000 3.436 180 G HA2 0.342 4.303 3.960 0.002 0.000 0.685 180 G HA3 0.342 4.303 3.960 0.002 0.000 0.685 180 G C 0.476 175.434 174.900 0.096 0.000 1.039 180 G CA -0.310 44.797 45.100 0.012 0.000 0.879 180 G HN 1.898 nan 8.290 nan 0.000 0.478 181 G N 0.096 108.933 108.800 0.060 0.000 2.217 181 G HA2 -0.072 3.889 3.960 0.002 0.000 0.246 181 G HA3 -0.072 3.889 3.960 0.002 0.000 0.246 181 G C 0.585 175.495 174.900 0.017 0.000 0.990 181 G CA 0.463 45.642 45.100 0.131 0.000 0.627 181 G HN 1.663 nan 8.290 nan 0.000 0.522 182 L N 2.027 123.187 121.223 -0.105 0.000 2.462 182 L HA 0.488 4.830 4.340 0.002 0.000 0.272 182 L C 0.852 177.477 176.870 -0.409 0.000 1.166 182 L CA 0.605 55.326 54.840 -0.197 0.000 0.880 182 L CB -0.248 41.730 42.059 -0.134 0.000 1.142 182 L HN 0.320 nan 8.230 nan 0.000 0.473 183 H N 3.536 122.497 119.070 -0.182 0.000 2.947 183 H HA 0.285 4.843 4.556 0.002 0.000 0.290 183 H C -1.828 173.407 175.328 -0.156 0.000 1.430 183 H CA -1.209 54.750 56.048 -0.149 0.000 1.189 183 H CB 1.367 31.038 29.762 -0.151 0.000 1.875 183 H HN 0.125 nan 8.280 nan 0.000 0.568 184 P HA -0.119 nan 4.420 nan 0.000 0.217 184 P C 0.737 177.983 177.300 -0.089 0.000 1.150 184 P CA 1.809 64.880 63.100 -0.048 0.000 0.832 184 P CB -0.062 31.622 31.700 -0.027 0.000 0.787 185 D N -0.855 119.493 120.400 -0.087 0.000 2.392 185 D HA -0.125 4.517 4.640 0.002 0.000 0.228 185 D C 0.852 177.051 176.300 -0.169 0.000 1.003 185 D CA 0.692 54.624 54.000 -0.114 0.000 0.917 185 D CB -0.847 39.880 40.800 -0.120 0.000 0.890 185 D HN 0.200 nan 8.370 nan 0.000 0.532 186 N N -0.828 117.740 118.700 -0.221 0.000 1.899 186 N HA -0.003 4.738 4.740 0.002 0.000 0.223 186 N C 0.873 176.232 175.510 -0.252 0.000 1.411 186 N CA -0.276 52.601 53.050 -0.288 0.000 0.737 186 N CB -0.906 37.228 38.487 -0.588 0.000 1.100 186 N HN 0.229 nan 8.380 nan 0.000 0.527 187 I N 1.708 122.140 120.570 -0.229 0.000 2.202 187 I HA -0.152 4.019 4.170 0.002 0.000 0.242 187 I C 2.280 178.207 176.117 -0.317 0.000 1.091 187 I CA 1.403 62.577 61.300 -0.209 0.000 1.368 187 I CB 0.037 37.943 38.000 -0.157 0.000 1.058 187 I HN 0.149 nan 8.210 nan 0.000 0.410 188 E N 0.284 120.213 120.200 -0.451 0.000 2.021 188 E HA -0.341 4.010 4.350 0.002 0.000 0.200 188 E C 2.261 178.440 176.600 -0.701 0.000 1.015 188 E CA 1.731 57.642 56.400 -0.815 0.000 0.824 188 E CB -0.298 28.735 29.700 -1.112 0.000 0.762 188 E HN 0.313 nan 8.360 nan 0.000 0.454 189 R N 0.764 120.979 120.500 -0.476 0.000 2.119 189 R HA -0.204 4.138 4.340 0.002 0.000 0.246 189 R C 2.199 178.465 176.300 -0.057 0.000 1.146 189 R CA 1.617 57.696 56.100 -0.035 0.000 0.962 189 R CB -0.313 30.017 30.300 0.050 0.000 0.863 189 R HN 0.058 nan 8.270 nan 0.000 0.442 190 V N 0.732 120.590 119.914 -0.093 0.000 2.270 190 V HA -0.216 3.905 4.120 0.002 0.000 0.245 190 V C 2.270 178.320 176.094 -0.072 0.000 1.043 190 V CA 1.370 63.654 62.300 -0.026 0.000 1.014 190 V CB -0.441 31.405 31.823 0.038 0.000 0.645 190 V HN 0.273 nan 8.190 nan 0.000 0.447 191 L N -0.721 120.409 121.223 -0.154 0.000 2.043 191 L HA -0.239 4.103 4.340 0.002 0.000 0.212 191 L C 2.235 179.095 176.870 -0.016 0.000 1.075 191 L CA 2.091 56.858 54.840 -0.122 0.000 0.752 191 L CB -1.243 40.665 42.059 -0.252 0.000 0.891 191 L HN 0.466 nan 8.230 nan 0.000 0.432 192 Y N 0.476 120.616 120.300 -0.266 0.000 2.128 192 Y HA -0.341 4.211 4.550 0.002 0.000 0.284 192 Y C 2.373 178.244 175.900 -0.050 0.000 1.154 192 Y CA 1.588 59.649 58.100 -0.064 0.000 1.149 192 Y CB 0.264 38.734 38.460 0.017 0.000 0.976 192 Y HN 0.450 nan 8.280 nan 0.000 0.505 193 Q N -1.673 118.061 119.800 -0.109 0.000 2.396 193 Q HA 0.088 4.429 4.340 0.002 0.000 0.209 193 Q C 1.011 176.871 176.000 -0.233 0.000 0.906 193 Q CA 0.239 55.859 55.803 -0.305 0.000 0.927 193 Q CB -0.055 28.425 28.738 -0.430 0.000 1.069 193 Q HN 0.245 nan 8.270 nan 0.000 0.523 194 C N 3.445 122.667 119.300 -0.129 0.000 3.424 194 C HA 0.320 4.781 4.460 0.002 0.000 0.577 194 C C 0.606 175.548 174.990 -0.080 0.000 1.086 194 C CA -0.899 58.051 59.018 -0.114 0.000 1.153 194 C CB -2.029 25.668 27.740 -0.071 0.000 1.411 194 C HN 0.348 nan 8.230 nan 0.000 0.636 195 V N -0.330 119.513 119.914 -0.119 0.000 3.001 195 V HA 0.749 4.870 4.120 0.002 0.000 0.314 195 V C 0.192 176.253 176.094 -0.054 0.000 1.099 195 V CA -0.531 61.736 62.300 -0.055 0.000 0.989 195 V CB 1.594 33.403 31.823 -0.024 0.000 1.040 195 V HN 0.294 nan 8.190 nan 0.000 0.434 196 S N 1.764 117.479 115.700 0.026 0.000 2.598 196 S HA 0.151 4.622 4.470 0.002 0.000 0.256 196 S C 1.419 176.096 174.600 0.128 0.000 1.350 196 S CA 0.584 58.812 58.200 0.046 0.000 0.984 196 S CB 0.884 64.118 63.200 0.057 0.000 0.930 196 S HN 1.011 nan 8.310 nan 0.000 0.577 197 S N 1.808 117.579 115.700 0.118 0.000 2.345 197 S HA -0.127 4.344 4.470 0.002 0.000 0.219 197 S C 1.713 176.446 174.600 0.221 0.000 1.031 197 S CA 1.642 59.964 58.200 0.203 0.000 0.984 197 S CB -0.829 62.428 63.200 0.096 0.000 0.874 197 S HN 0.917 nan 8.310 nan 0.000 0.451 198 N N 1.031 119.788 118.700 0.097 0.000 2.364 198 N HA 0.056 4.797 4.740 0.002 0.000 0.183 198 N C 1.134 176.675 175.510 0.053 0.000 1.022 198 N CA 1.242 54.311 53.050 0.031 0.000 0.883 198 N CB -0.630 37.866 38.487 0.015 0.000 0.965 198 N HN 0.437 nan 8.380 nan 0.000 0.438 199 G N -1.547 107.349 108.800 0.160 0.000 2.143 199 G HA2 -0.366 3.595 3.960 0.002 0.000 0.249 199 G HA3 -0.366 3.595 3.960 0.002 0.000 0.249 199 G C 1.087 176.057 174.900 0.117 0.000 0.981 199 G CA 0.879 46.107 45.100 0.214 0.000 0.665 199 G HN 0.816 nan 8.290 nan 0.000 0.528 200 K N -0.124 120.320 120.400 0.073 0.000 2.031 200 K HA 0.290 4.611 4.320 0.002 0.000 0.205 200 K C 1.449 178.082 176.600 0.054 0.000 1.049 200 K CA 1.793 58.111 56.287 0.052 0.000 0.939 200 K CB -0.097 32.424 32.500 0.034 0.000 0.717 200 K HN 0.996 nan 8.250 nan 0.000 0.438 201 R N 0.294 120.824 120.500 0.050 0.000 2.637 201 R HA 0.455 4.796 4.340 0.002 0.000 0.291 201 R C -0.284 176.038 176.300 0.038 0.000 0.963 201 R CA 0.255 56.377 56.100 0.038 0.000 0.901 201 R CB 1.891 32.200 30.300 0.016 0.000 1.160 201 R HN 0.455 nan 8.270 nan 0.000 0.457 202 S N 3.915 119.638 115.700 0.037 0.000 3.516 202 S HA 0.453 4.924 4.470 0.002 0.000 0.288 202 S C -0.335 174.276 174.600 0.018 0.000 1.051 202 S CA -0.920 57.297 58.200 0.029 0.000 1.109 202 S CB 0.420 63.652 63.200 0.053 0.000 1.338 202 S HN 0.462 nan 8.310 nan 0.000 0.743 203 L N 2.179 123.417 121.223 0.025 0.000 2.281 203 L HA 0.346 4.688 4.340 0.002 0.000 0.285 203 L C 0.394 177.283 176.870 0.031 0.000 1.074 203 L CA -0.380 54.471 54.840 0.017 0.000 0.817 203 L CB 0.612 42.681 42.059 0.016 0.000 1.168 203 L HN 0.695 nan 8.230 nan 0.000 0.434 204 D N 2.685 123.090 120.400 0.008 0.000 2.312 204 D HA 0.058 4.699 4.640 0.002 0.000 0.211 204 D C 0.791 177.141 176.300 0.083 0.000 0.964 204 D CA 0.570 54.588 54.000 0.030 0.000 0.877 204 D CB 0.757 41.528 40.800 -0.049 0.000 0.924 204 D HN 0.716 nan 8.370 nan 0.000 0.515 205 G N 0.061 108.903 108.800 0.071 0.000 2.616 205 G HA2 0.415 4.377 3.960 0.002 0.000 0.294 205 G HA3 0.415 4.377 3.960 0.002 0.000 0.294 205 G C -1.106 173.840 174.900 0.077 0.000 1.489 205 G CA -0.830 44.333 45.100 0.104 0.000 0.836 205 G HN -0.038 nan 8.290 nan 0.000 0.527 206 I N 0.086 120.691 120.570 0.058 0.000 2.472 206 I HA 0.439 4.610 4.170 0.002 0.000 0.290 206 I C 0.252 176.385 176.117 0.027 0.000 1.016 206 I CA -0.520 60.793 61.300 0.021 0.000 1.348 206 I CB 1.567 39.561 38.000 -0.011 0.000 1.417 206 I HN 0.504 nan 8.210 nan 0.000 0.521 207 C N 7.802 127.085 119.300 -0.029 0.000 2.364 207 C HA 0.762 5.223 4.460 0.002 0.000 0.324 207 C C -0.152 174.750 174.990 -0.146 0.000 1.234 207 C CA -0.327 58.630 59.018 -0.100 0.000 1.417 207 C CB 0.194 27.792 27.740 -0.236 0.000 2.101 207 C HN 0.672 nan 8.230 nan 0.000 0.466 208 V N 5.135 124.961 119.914 -0.146 0.000 2.960 208 V HA 0.873 4.994 4.120 0.002 0.000 0.315 208 V C -0.263 175.736 176.094 -0.158 0.000 1.087 208 V CA -0.283 61.913 62.300 -0.172 0.000 0.982 208 V CB 1.463 33.175 31.823 -0.185 0.000 1.039 208 V HN 0.679 nan 8.190 nan 0.000 0.437 209 V N 1.790 121.613 119.914 -0.152 0.000 3.264 209 V HA 0.052 4.173 4.120 0.002 0.000 0.217 209 V C 2.390 178.434 176.094 -0.083 0.000 1.236 209 V CA 1.547 63.782 62.300 -0.109 0.000 1.287 209 V CB 0.803 32.568 31.823 -0.097 0.000 1.241 209 V HN 1.113 nan 8.190 nan 0.000 0.518 210 S N -0.300 115.355 115.700 -0.074 0.000 2.515 210 S HA -0.179 4.293 4.470 0.002 0.000 0.231 210 S C 1.515 176.124 174.600 0.016 0.000 0.987 210 S CA 1.480 59.673 58.200 -0.011 0.000 0.936 210 S CB -0.260 62.969 63.200 0.048 0.000 0.766 210 S HN 0.590 nan 8.310 nan 0.000 0.528 211 D N 1.455 121.816 120.400 -0.065 0.000 2.194 211 D HA 0.092 4.733 4.640 0.002 0.000 0.204 211 D C 1.646 177.938 176.300 -0.014 0.000 0.964 211 D CA 0.827 54.817 54.000 -0.017 0.000 0.846 211 D CB -0.048 40.662 40.800 -0.149 0.000 0.962 211 D HN 0.499 nan 8.370 nan 0.000 0.490 212 I N 0.094 120.639 120.570 -0.041 0.000 2.726 212 I HA -0.113 4.059 4.170 0.002 0.000 0.243 212 I C 2.313 178.415 176.117 -0.024 0.000 1.082 212 I CA -0.068 61.212 61.300 -0.034 0.000 1.447 212 I CB -0.021 37.950 38.000 -0.047 0.000 1.250 212 I HN -0.081 nan 8.210 nan 0.000 0.453 213 I N 1.855 122.408 120.570 -0.028 0.000 2.087 213 I HA -0.288 3.883 4.170 0.002 0.000 0.240 213 I C 2.264 178.376 176.117 -0.008 0.000 1.054 213 I CA 1.896 63.184 61.300 -0.019 0.000 1.311 213 I CB -1.280 36.706 38.000 -0.022 0.000 1.024 213 I HN 0.200 nan 8.210 nan 0.000 0.402 214 A N 0.508 123.326 122.820 -0.003 0.000 2.412 214 A HA 0.136 4.457 4.320 0.002 0.000 0.253 214 A C 1.034 178.622 177.584 0.006 0.000 1.334 214 A CA 0.129 52.168 52.037 0.004 0.000 0.929 214 A CB -0.531 18.474 19.000 0.008 0.000 0.983 214 A HN 0.385 nan 8.150 nan 0.000 0.508 215 S N -0.763 114.939 115.700 0.003 0.000 2.585 215 S HA 0.471 4.942 4.470 0.002 0.000 0.277 215 S C 0.808 175.408 174.600 0.001 0.000 1.241 215 S CA -0.660 57.541 58.200 0.003 0.000 1.041 215 S CB 0.591 63.791 63.200 0.001 0.000 0.987 215 S HN 0.313 nan 8.310 nan 0.000 0.512 216 L N 2.117 123.340 121.223 -0.000 0.000 2.478 216 L HA 0.392 4.734 4.340 0.002 0.000 0.223 216 L C 0.830 177.700 176.870 -0.000 0.000 1.140 216 L CA 0.482 55.322 54.840 -0.001 0.000 0.842 216 L CB -0.111 41.946 42.059 -0.003 0.000 0.953 216 L HN 0.590 nan 8.230 nan 0.000 0.452 217 D N -0.218 120.181 120.400 -0.002 0.000 2.381 217 D HA 0.299 4.940 4.640 0.002 0.000 0.245 217 D C 0.705 177.000 176.300 -0.007 0.000 1.297 217 D CA 0.170 54.168 54.000 -0.003 0.000 0.931 217 D CB 1.544 42.342 40.800 -0.004 0.000 1.334 217 D HN -0.016 nan 8.370 nan 0.000 0.535 218 A N 2.793 125.607 122.820 -0.010 0.000 1.865 218 A HA -0.064 4.257 4.320 0.002 0.000 0.217 218 A C 2.219 179.789 177.584 -0.023 0.000 1.191 218 A CA 2.084 54.109 52.037 -0.019 0.000 0.623 218 A CB -0.534 18.451 19.000 -0.026 0.000 0.826 218 A HN 0.592 nan 8.150 nan 0.000 0.444 219 A N -0.133 122.675 122.820 -0.020 0.000 1.882 219 A HA -0.335 3.986 4.320 0.002 0.000 0.220 219 A C 2.158 179.733 177.584 -0.016 0.000 1.253 219 A CA 2.725 54.751 52.037 -0.019 0.000 0.664 219 A CB -0.751 18.242 19.000 -0.011 0.000 0.838 219 A HN 0.595 nan 8.150 nan 0.000 0.460 220 K N -0.862 119.531 120.400 -0.011 0.000 1.985 220 K HA -0.114 4.207 4.320 0.002 0.000 0.210 220 K C 2.349 178.942 176.600 -0.010 0.000 1.047 220 K CA 1.593 57.875 56.287 -0.009 0.000 0.932 220 K CB -0.314 32.182 32.500 -0.006 0.000 0.716 220 K HN 0.408 nan 8.250 nan 0.000 0.439 221 S N 0.111 115.805 115.700 -0.010 0.000 2.392 221 S HA -0.178 4.293 4.470 0.002 0.000 0.232 221 S C 1.815 176.405 174.600 -0.017 0.000 1.041 221 S CA 1.986 60.180 58.200 -0.010 0.000 1.026 221 S CB -0.474 62.722 63.200 -0.007 0.000 0.845 221 S HN 0.495 nan 8.310 nan 0.000 0.465 222 T N 1.715 116.256 114.554 -0.021 0.000 2.770 222 T HA -0.024 4.327 4.350 0.002 0.000 0.263 222 T C 2.424 177.112 174.700 -0.020 0.000 1.039 222 T CA 1.691 63.775 62.100 -0.026 0.000 1.142 222 T CB -0.653 68.194 68.868 -0.034 0.000 0.868 222 T HN 0.602 nan 8.240 nan 0.000 0.435 223 K N 1.522 121.912 120.400 -0.016 0.000 2.059 223 K HA -0.167 4.154 4.320 0.002 0.000 0.212 223 K C 2.135 178.730 176.600 -0.008 0.000 1.050 223 K CA 2.018 58.299 56.287 -0.010 0.000 0.927 223 K CB -1.573 30.923 32.500 -0.007 0.000 0.714 223 K HN 0.554 nan 8.250 nan 0.000 0.447 224 I N 0.470 121.034 120.570 -0.009 0.000 2.052 224 I HA -0.313 3.858 4.170 0.002 0.000 0.235 224 I C 2.623 178.734 176.117 -0.011 0.000 1.046 224 I CA 1.816 63.111 61.300 -0.008 0.000 1.308 224 I CB -0.523 37.472 38.000 -0.010 0.000 1.031 224 I HN 0.252 nan 8.210 nan 0.000 0.395 225 L N -0.001 121.211 121.223 -0.018 0.000 2.034 225 L HA -0.308 4.033 4.340 0.002 0.000 0.217 225 L C 2.884 179.749 176.870 -0.009 0.000 1.077 225 L CA 1.355 56.181 54.840 -0.023 0.000 0.769 225 L CB -0.694 41.345 42.059 -0.033 0.000 0.890 225 L HN 0.319 nan 8.230 nan 0.000 0.435 226 R N 0.313 120.810 120.500 -0.006 0.000 2.088 226 R HA -0.133 4.208 4.340 0.002 0.000 0.232 226 R C 2.229 178.535 176.300 0.011 0.000 1.136 226 R CA 1.729 57.830 56.100 0.002 0.000 0.926 226 R CB -1.466 28.832 30.300 -0.002 0.000 0.837 226 R HN 0.439 nan 8.270 nan 0.000 0.429 227 G N 1.284 110.089 108.800 0.008 0.000 2.574 227 G HA2 -0.281 3.680 3.960 0.002 0.000 0.220 227 G HA3 -0.281 3.680 3.960 0.002 0.000 0.220 227 G C 1.371 176.289 174.900 0.031 0.000 1.173 227 G CA 1.193 46.302 45.100 0.014 0.000 0.772 227 G HN 0.247 nan 8.290 nan 0.000 0.585 228 L N 0.651 121.891 121.223 0.029 0.000 2.046 228 L HA 0.060 4.401 4.340 0.002 0.000 0.208 228 L C 2.861 179.799 176.870 0.114 0.000 1.077 228 L CA 0.886 55.759 54.840 0.054 0.000 0.747 228 L CB -0.712 41.343 42.059 -0.007 0.000 0.896 228 L HN 0.255 nan 8.230 nan 0.000 0.432 229 I N 0.190 120.804 120.570 0.074 0.000 2.394 229 I HA -0.221 3.950 4.170 0.002 0.000 0.251 229 I C 1.082 177.267 176.117 0.113 0.000 1.136 229 I CA 1.336 62.694 61.300 0.097 0.000 1.425 229 I CB -0.399 37.632 38.000 0.052 0.000 1.079 229 I HN 0.402 nan 8.210 nan 0.000 0.425 230 D N -0.240 120.198 120.400 0.063 0.000 2.431 230 D HA 0.052 4.694 4.640 0.002 0.000 0.213 230 D C 0.711 177.001 176.300 -0.016 0.000 1.130 230 D CA -0.274 53.742 54.000 0.026 0.000 0.834 230 D CB -0.040 40.771 40.800 0.017 0.000 0.985 230 D HN 0.123 nan 8.370 nan 0.000 0.504 231 K N 0.273 120.668 120.400 -0.010 0.000 2.136 231 K HA 0.259 4.580 4.320 0.002 0.000 0.237 231 K C 0.588 177.000 176.600 -0.314 0.000 1.048 231 K CA 0.428 56.663 56.287 -0.087 0.000 0.880 231 K CB 0.620 33.117 32.500 -0.006 0.000 1.105 231 K HN 0.051 nan 8.250 nan 0.000 0.507 232 T N -2.517 111.768 114.554 -0.448 0.000 2.993 232 T HA 0.192 4.543 4.350 0.002 0.000 0.260 232 T C -0.778 173.433 174.700 -0.815 0.000 0.939 232 T CA -0.392 61.284 62.100 -0.708 0.000 0.886 232 T CB 0.146 68.815 68.868 -0.332 0.000 1.209 232 T HN 0.553 nan 8.240 nan 0.000 0.518 233 D N 1.674 121.812 120.400 -0.436 0.000 2.440 233 D HA 0.329 4.970 4.640 0.002 0.000 0.239 233 D C -1.631 174.778 176.300 0.182 0.000 1.084 233 D CA -0.500 53.417 54.000 -0.138 0.000 0.843 233 D CB 0.965 41.722 40.800 -0.072 0.000 1.097 233 D HN 0.108 nan 8.370 nan 0.000 0.531 234 Y N 2.578 122.965 120.300 0.145 0.000 2.595 234 Y HA 0.244 4.795 4.550 0.002 0.000 0.347 234 Y C -0.099 175.849 175.900 0.080 0.000 1.025 234 Y CA -1.364 56.839 58.100 0.170 0.000 1.295 234 Y CB 0.456 38.964 38.460 0.080 0.000 1.147 234 Y HN 0.223 nan 8.280 nan 0.000 0.515 235 K N 7.028 127.538 120.400 0.184 0.000 2.180 235 K HA 0.126 4.447 4.320 0.002 0.000 0.250 235 K C 0.295 176.776 176.600 -0.197 0.000 1.135 235 K CA -0.344 55.882 56.287 -0.102 0.000 1.037 235 K CB -0.607 31.860 32.500 -0.056 0.000 1.624 235 K HN 0.622 nan 8.250 nan 0.000 0.382 236 F N 1.422 121.132 119.950 -0.400 0.000 2.802 236 F HA 0.198 4.726 4.527 0.002 0.000 0.300 236 F C 0.001 175.714 175.800 -0.145 0.000 1.168 236 F CA -0.608 57.098 58.000 -0.491 0.000 1.433 236 F CB 0.276 38.775 39.000 -0.835 0.000 1.115 236 F HN 0.023 nan 8.300 nan 0.000 0.582 237 V N 1.230 120.869 119.914 -0.459 0.000 2.924 237 V HA 0.271 4.392 4.120 0.002 0.000 0.300 237 V C -0.926 175.046 176.094 -0.203 0.000 1.227 237 V CA -0.981 61.178 62.300 -0.236 0.000 0.954 237 V CB 1.822 33.504 31.823 -0.234 0.000 1.055 237 V HN 0.125 nan 8.190 nan 0.000 0.429 238 N N 5.715 124.369 118.700 -0.076 0.000 3.210 238 N HA 0.340 5.081 4.740 0.002 0.000 0.314 238 N C -0.596 174.890 175.510 -0.039 0.000 1.291 238 N CA 0.369 53.388 53.050 -0.053 0.000 1.202 238 N CB -0.844 37.631 38.487 -0.021 0.000 1.475 238 N HN 0.613 nan 8.380 nan 0.000 0.554 239 I N -1.778 118.747 120.570 -0.076 0.000 3.191 239 I HA 0.416 4.587 4.170 0.002 0.000 0.313 239 I C 0.884 176.962 176.117 -0.064 0.000 1.193 239 I CA -1.703 59.574 61.300 -0.039 0.000 0.968 239 I CB 1.735 39.727 38.000 -0.013 0.000 1.262 239 I HN 0.013 nan 8.210 nan 0.000 0.456 240 G N 2.040 110.825 108.800 -0.025 0.000 2.491 240 G HA2 0.488 4.449 3.960 0.002 0.000 0.242 240 G HA3 0.488 4.449 3.960 0.002 0.000 0.242 240 G C -0.797 174.079 174.900 -0.039 0.000 1.266 240 G CA -0.143 44.941 45.100 -0.026 0.000 0.844 240 G HN 0.388 nan 8.290 nan 0.000 0.571 241 L N 2.017 123.214 121.223 -0.043 0.000 2.470 241 L HA 0.386 4.727 4.340 0.002 0.000 0.253 241 L C 0.028 176.900 176.870 0.004 0.000 1.163 241 L CA -0.162 54.665 54.840 -0.022 0.000 0.932 241 L CB 1.165 43.195 42.059 -0.048 0.000 1.213 241 L HN 0.466 nan 8.230 nan 0.000 0.485 247 L N 3.173 124.489 121.223 0.154 0.000 3.127 247 L HA -0.114 4.227 4.340 0.002 0.000 0.373 247 L C 0.806 177.664 176.870 -0.020 0.000 1.223 247 L CA 0.788 55.635 54.840 0.012 0.000 0.806 247 L CB 0.027 42.095 42.059 0.016 0.000 1.070 247 L HN 0.586 nan 8.230 nan 0.000 0.630 248 T N 1.762 116.256 114.554 -0.100 0.000 2.761 248 T HA 0.269 4.620 4.350 0.002 0.000 0.296 248 T C 0.494 175.076 174.700 -0.196 0.000 0.934 248 T CA -0.493 61.458 62.100 -0.248 0.000 1.091 248 T CB 0.735 69.454 68.868 -0.248 0.000 0.896 248 T HN 0.762 nan 8.240 nan 0.000 0.515 249 T N 0.942 115.362 114.554 -0.223 0.000 2.849 249 T HA 0.170 4.522 4.350 0.002 0.000 0.284 249 T C 1.672 176.276 174.700 -0.161 0.000 1.004 249 T CA -0.581 61.430 62.100 -0.149 0.000 1.021 249 T CB 0.778 69.575 68.868 -0.119 0.000 1.013 249 T HN 0.388 nan 8.240 nan 0.000 0.527 250 T N 1.085 115.553 114.554 -0.143 0.000 2.720 250 T HA -0.096 4.255 4.350 0.002 0.000 0.268 250 T C 1.213 175.802 174.700 -0.185 0.000 1.037 250 T CA 1.793 63.782 62.100 -0.184 0.000 1.144 250 T CB -0.584 68.176 68.868 -0.180 0.000 0.864 250 T HN 0.713 nan 8.240 nan 0.000 0.444 251 D N 0.616 120.929 120.400 -0.144 0.000 2.348 251 D HA 0.017 4.658 4.640 0.002 0.000 0.216 251 D C 2.005 178.232 176.300 -0.120 0.000 0.970 251 D CA 0.509 54.435 54.000 -0.124 0.000 0.889 251 D CB -0.091 40.653 40.800 -0.093 0.000 0.912 251 D HN 0.518 nan 8.370 nan 0.000 0.524 252 E N 0.078 120.188 120.200 -0.150 0.000 2.042 252 E HA 0.027 4.378 4.350 0.002 0.000 0.189 252 E C 2.196 178.714 176.600 -0.137 0.000 0.974 252 E CA 0.113 56.413 56.400 -0.167 0.000 0.806 252 E CB 0.145 29.665 29.700 -0.301 0.000 0.769 252 E HN 0.191 nan 8.360 nan 0.000 0.451 253 I N 1.473 121.955 120.570 -0.147 0.000 2.185 253 I HA -0.383 3.789 4.170 0.002 0.000 0.246 253 I C 2.761 178.826 176.117 -0.086 0.000 1.088 253 I CA 1.440 62.685 61.300 -0.091 0.000 1.347 253 I CB -0.411 37.520 38.000 -0.116 0.000 1.041 253 I HN 0.218 nan 8.210 nan 0.000 0.415 254 Q N 1.343 121.059 119.800 -0.140 0.000 2.029 254 Q HA -0.283 4.058 4.340 0.002 0.000 0.209 254 Q C 2.300 178.261 176.000 -0.066 0.000 0.999 254 Q CA 3.429 59.159 55.803 -0.122 0.000 0.857 254 Q CB -0.156 28.502 28.738 -0.134 0.000 0.926 254 Q HN 0.612 nan 8.270 nan 0.000 0.415 255 S N -0.599 115.066 115.700 -0.058 0.000 2.423 255 S HA -0.094 4.377 4.470 0.002 0.000 0.231 255 S C 1.937 176.526 174.600 -0.018 0.000 1.014 255 S CA 0.983 59.161 58.200 -0.035 0.000 0.965 255 S CB -0.494 62.688 63.200 -0.031 0.000 0.785 255 S HN 0.459 nan 8.310 nan 0.000 0.495 256 I N 1.628 122.191 120.570 -0.011 0.000 2.142 256 I HA -0.172 3.999 4.170 0.002 0.000 0.240 256 I C 2.412 178.535 176.117 0.011 0.000 1.078 256 I CA 1.593 62.900 61.300 0.011 0.000 1.343 256 I CB -0.415 37.602 38.000 0.029 0.000 1.046 256 I HN 0.289 nan 8.210 nan 0.000 0.405 257 I N -0.056 120.525 120.570 0.019 0.000 2.226 257 I HA -0.277 3.895 4.170 0.002 0.000 0.245 257 I C 2.659 178.772 176.117 -0.006 0.000 1.100 257 I CA 1.110 62.425 61.300 0.025 0.000 1.374 257 I CB -0.422 37.614 38.000 0.061 0.000 1.057 257 I HN 0.157 nan 8.210 nan 0.000 0.413 258 S N 0.848 116.537 115.700 -0.018 0.000 2.365 258 S HA -0.186 4.286 4.470 0.002 0.000 0.225 258 S C 1.836 176.415 174.600 -0.036 0.000 1.039 258 S CA 1.511 59.694 58.200 -0.028 0.000 1.033 258 S CB -0.372 62.810 63.200 -0.030 0.000 0.887 258 S HN 0.453 nan 8.310 nan 0.000 0.447 259 N N 0.536 119.214 118.700 -0.036 0.000 2.106 259 N HA -0.098 4.643 4.740 0.002 0.000 0.188 259 N C 2.096 177.551 175.510 -0.091 0.000 1.029 259 N CA 1.660 54.674 53.050 -0.059 0.000 0.848 259 N CB -0.894 37.568 38.487 -0.041 0.000 1.007 259 N HN 0.477 nan 8.380 nan 0.000 0.423 260 T N 1.690 116.208 114.554 -0.061 0.000 2.635 260 T HA -0.093 4.258 4.350 0.002 0.000 0.267 260 T C 2.146 176.810 174.700 -0.061 0.000 1.040 260 T CA 0.983 63.046 62.100 -0.061 0.000 1.156 260 T CB -0.284 68.571 68.868 -0.021 0.000 0.863 260 T HN 0.112 nan 8.240 nan 0.000 0.430 261 L N 0.196 121.391 121.223 -0.047 0.000 2.083 261 L HA -0.018 4.323 4.340 0.002 0.000 0.209 261 L C 2.887 179.730 176.870 -0.045 0.000 1.083 261 L CA 1.763 56.577 54.840 -0.044 0.000 0.752 261 L CB -0.456 41.575 42.059 -0.046 0.000 0.899 261 L HN 0.316 nan 8.230 nan 0.000 0.433 262 K N -0.133 120.235 120.400 -0.055 0.000 2.366 262 K HA -0.031 4.290 4.320 0.002 0.000 0.198 262 K C 1.846 178.406 176.600 -0.067 0.000 1.044 262 K CA 0.834 57.091 56.287 -0.050 0.000 0.973 262 K CB 0.185 32.657 32.500 -0.045 0.000 0.767 262 K HN 0.257 nan 8.250 nan 0.000 0.475 263 A N 0.596 123.346 122.820 -0.118 0.000 1.973 263 A HA 0.200 4.521 4.320 0.002 0.000 0.210 263 A C 0.986 178.527 177.584 -0.072 0.000 1.200 263 A CA 0.786 52.711 52.037 -0.186 0.000 0.707 263 A CB -0.150 18.553 19.000 -0.495 0.000 0.862 263 A HN 0.357 nan 8.150 nan 0.000 0.461 264 R N -1.041 119.432 120.500 -0.045 0.000 3.201 264 R HA -0.110 4.232 4.340 0.002 0.000 0.254 264 R C -2.266 174.052 176.300 0.029 0.000 0.978 264 R CA 0.898 57.000 56.100 0.002 0.000 0.661 264 R CB -3.438 26.875 30.300 0.021 0.000 1.170 264 R HN 0.491 nan 8.270 nan 0.000 0.430 265 P HA 0.174 nan 4.420 nan 0.000 0.262 265 P C 0.144 177.488 177.300 0.074 0.000 1.182 265 P CA -0.400 62.739 63.100 0.065 0.000 0.761 265 P CB 0.685 32.409 31.700 0.040 0.000 0.795 266 L N 6.062 127.344 121.223 0.098 0.000 2.283 266 L HA 0.239 4.580 4.340 0.002 0.000 0.287 266 L C -0.791 176.132 176.870 0.089 0.000 1.073 266 L CA -0.101 54.797 54.840 0.097 0.000 0.822 266 L CB 0.335 42.458 42.059 0.107 0.000 1.186 266 L HN 0.044 nan 8.230 nan 0.000 0.436 267 V N 5.556 125.513 119.914 0.071 0.000 2.277 267 V HA 0.282 4.403 4.120 0.002 0.000 0.269 267 V C 0.328 176.422 176.094 -0.001 0.000 1.036 267 V CA -0.564 61.734 62.300 -0.003 0.000 0.821 267 V CB 0.460 32.264 31.823 -0.032 0.000 1.052 267 V HN 0.864 nan 8.190 nan 0.000 0.462 268 Q N 3.356 123.148 119.800 -0.013 0.000 2.244 268 Q HA 0.069 4.410 4.340 0.002 0.000 0.278 268 Q C -0.613 175.331 176.000 -0.093 0.000 1.093 268 Q CA 0.260 56.081 55.803 0.029 0.000 0.916 268 Q CB 0.178 28.976 28.738 0.099 0.000 1.159 268 Q HN 0.776 nan 8.270 nan 0.000 0.384 269 H N 4.157 123.231 119.070 0.007 0.000 2.597 269 H HA 0.320 4.878 4.556 0.002 0.000 0.303 269 H C -0.704 174.627 175.328 0.005 0.000 1.057 269 H CA -0.322 55.722 56.048 -0.007 0.000 1.261 269 H CB 0.638 30.398 29.762 -0.004 0.000 1.397 269 H HN 0.577 nan 8.280 nan 0.000 0.461 270 I N 3.822 124.432 120.570 0.067 0.000 2.442 270 I HA 0.193 4.364 4.170 0.002 0.000 0.279 270 I C 0.294 176.432 176.117 0.036 0.000 1.081 270 I CA -0.046 61.288 61.300 0.057 0.000 1.197 270 I CB 0.513 38.542 38.000 0.049 0.000 1.394 270 I HN 0.504 nan 8.210 nan 0.000 0.488 271 T N 3.105 117.687 114.554 0.047 0.000 2.804 271 T HA 0.438 4.789 4.350 0.002 0.000 0.290 271 T C -0.010 174.659 174.700 -0.051 0.000 1.099 271 T CA -0.680 61.417 62.100 -0.004 0.000 1.011 271 T CB 1.164 70.076 68.868 0.073 0.000 1.291 271 T HN 0.586 nan 8.240 nan 0.000 0.523 272 N N 0.426 119.028 118.700 -0.164 0.000 2.267 272 N HA 0.375 5.117 4.740 0.002 0.000 0.266 272 N C 1.358 176.823 175.510 -0.075 0.000 1.295 272 N CA -0.012 52.944 53.050 -0.157 0.000 0.914 272 N CB 0.152 38.469 38.487 -0.284 0.000 1.083 272 N HN 0.652 nan 8.380 nan 0.000 0.507 273 K N -0.216 120.154 120.400 -0.050 0.000 2.262 273 K HA 0.071 4.392 4.320 0.002 0.000 0.200 273 K C 1.916 178.539 176.600 0.037 0.000 1.049 273 K CA 1.313 57.598 56.287 -0.003 0.000 0.979 273 K CB -1.088 31.410 32.500 -0.003 0.000 0.773 273 K HN 0.495 nan 8.250 nan 0.000 0.474 274 V N -2.556 117.393 119.914 0.059 0.000 3.052 274 V HA 0.056 4.178 4.120 0.002 0.000 0.254 274 V C 1.885 178.163 176.094 0.305 0.000 1.100 274 V CA 1.083 63.475 62.300 0.152 0.000 1.112 274 V CB -1.012 30.906 31.823 0.158 0.000 0.738 274 V HN 0.700 nan 8.190 nan 0.000 0.469 275 H N -0.433 118.675 119.070 0.064 0.000 2.551 275 H HA 0.120 4.677 4.556 0.002 0.000 0.266 275 H C 2.126 177.471 175.328 0.030 0.000 0.964 275 H CA 0.686 56.779 56.048 0.075 0.000 1.180 275 H CB 0.653 30.437 29.762 0.037 0.000 1.408 275 H HN 0.493 nan 8.280 nan 0.000 0.563 276 Q N 1.237 121.118 119.800 0.135 0.000 1.896 276 Q HA -0.147 4.195 4.340 0.002 0.000 0.205 276 Q C 2.131 178.130 176.000 -0.002 0.000 0.978 276 Q CA 1.315 57.130 55.803 0.021 0.000 0.850 276 Q CB 0.070 28.816 28.738 0.013 0.000 0.908 276 Q HN 0.203 nan 8.270 nan 0.000 0.431 277 N N -0.310 118.415 118.700 0.041 0.000 2.132 277 N HA -0.209 4.532 4.740 0.002 0.000 0.191 277 N C 1.418 176.990 175.510 0.104 0.000 1.015 277 N CA 1.308 54.384 53.050 0.044 0.000 0.864 277 N CB -0.268 38.248 38.487 0.048 0.000 1.006 277 N HN 0.243 nan 8.380 nan 0.000 0.430 278 F N 0.475 120.400 119.950 -0.043 0.000 2.146 278 F HA 0.183 4.711 4.527 0.002 0.000 0.298 278 F C 2.203 177.965 175.800 -0.064 0.000 1.096 278 F CA 1.454 59.426 58.000 -0.047 0.000 1.275 278 F CB -0.958 38.022 39.000 -0.034 0.000 1.008 278 F HN 0.061 nan 8.300 nan 0.000 0.480 279 G N -0.462 108.218 108.800 -0.201 0.000 2.422 279 G HA2 -0.129 3.832 3.960 0.002 0.000 0.218 279 G HA3 -0.129 3.832 3.960 0.002 0.000 0.218 279 G C 1.799 176.479 174.900 -0.367 0.000 1.140 279 G CA 0.717 45.610 45.100 -0.346 0.000 0.775 279 G HN 0.563 nan 8.290 nan 0.000 0.545 280 A N 1.062 123.684 122.820 -0.331 0.000 2.014 280 A HA 0.016 4.338 4.320 0.002 0.000 0.218 280 A C 2.115 179.630 177.584 -0.116 0.000 1.163 280 A CA 1.571 53.453 52.037 -0.258 0.000 0.652 280 A CB -0.403 18.488 19.000 -0.183 0.000 0.808 280 A HN 0.499 nan 8.150 nan 0.000 0.449 281 N N -0.063 118.588 118.700 -0.083 0.000 2.135 281 N HA -0.087 4.654 4.740 0.002 0.000 0.186 281 N C 1.470 176.949 175.510 -0.052 0.000 1.027 281 N CA 1.237 54.271 53.050 -0.026 0.000 0.849 281 N CB -0.258 38.261 38.487 0.053 0.000 1.002 281 N HN 0.201 nan 8.380 nan 0.000 0.425 282 V N 1.196 121.017 119.914 -0.155 0.000 2.380 282 V HA -0.282 3.840 4.120 0.002 0.000 0.251 282 V C 2.117 178.181 176.094 -0.049 0.000 1.063 282 V CA 1.928 64.144 62.300 -0.140 0.000 1.055 282 V CB -0.937 30.731 31.823 -0.258 0.000 0.657 282 V HN 0.450 nan 8.190 nan 0.000 0.455 283 T N 0.054 114.587 114.554 -0.034 0.000 2.732 283 T HA -0.048 4.304 4.350 0.002 0.000 0.261 283 T C 1.933 176.651 174.700 0.030 0.000 1.040 283 T CA 1.006 63.121 62.100 0.025 0.000 1.145 283 T CB -0.267 68.657 68.868 0.094 0.000 0.866 283 T HN 0.127 nan 8.240 nan 0.000 0.427 284 L N 1.508 122.746 121.223 0.025 0.000 2.043 284 L HA -0.117 4.224 4.340 0.002 0.000 0.212 284 L C 2.953 179.871 176.870 0.081 0.000 1.075 284 L CA 2.008 56.876 54.840 0.046 0.000 0.752 284 L CB -1.793 40.288 42.059 0.037 0.000 0.891 284 L HN 0.280 nan 8.230 nan 0.000 0.432 285 A N -0.719 122.152 122.820 0.086 0.000 1.940 285 A HA -0.164 4.157 4.320 0.002 0.000 0.219 285 A C 2.117 179.754 177.584 0.089 0.000 1.176 285 A CA 1.193 53.325 52.037 0.159 0.000 0.631 285 A CB -0.611 18.462 19.000 0.122 0.000 0.814 285 A HN 0.436 nan 8.150 nan 0.000 0.446 286 L N -0.755 120.490 121.223 0.036 0.000 2.645 286 L HA 0.209 4.550 4.340 0.002 0.000 0.234 286 L C 1.607 178.474 176.870 -0.005 0.000 1.165 286 L CA 0.411 55.252 54.840 0.002 0.000 0.944 286 L CB -0.353 41.709 42.059 0.005 0.000 1.149 286 L HN 0.582 nan 8.230 nan 0.000 0.446 287 G N -0.755 108.053 108.800 0.012 0.000 2.168 287 G HA2 -0.285 3.676 3.960 0.002 0.000 0.263 287 G HA3 -0.285 3.676 3.960 0.002 0.000 0.263 287 G C 0.292 175.203 174.900 0.019 0.000 0.977 287 G CA 0.440 45.547 45.100 0.011 0.000 0.659 287 G HN 0.385 nan 8.290 nan 0.000 0.533 288 S N -0.127 115.589 115.700 0.027 0.000 2.593 288 S HA 0.706 5.177 4.470 0.002 0.000 0.297 288 S C 0.311 174.941 174.600 0.049 0.000 1.112 288 S CA -0.145 58.077 58.200 0.035 0.000 1.043 288 S CB 1.778 65.000 63.200 0.036 0.000 1.054 288 S HN 0.537 nan 8.310 nan 0.000 0.516 289 S N 3.673 119.407 115.700 0.056 0.000 2.523 289 S HA 0.433 4.904 4.470 0.002 0.000 0.275 289 S C -2.565 172.087 174.600 0.087 0.000 1.281 289 S CA -1.024 57.214 58.200 0.062 0.000 1.050 289 S CB 0.375 63.611 63.200 0.060 0.000 0.937 289 S HN 0.423 nan 8.310 nan 0.000 0.492 290 P HA 0.475 nan 4.420 nan 0.000 0.294 290 P C -0.991 176.376 177.300 0.112 0.000 1.294 290 P CA -0.584 62.599 63.100 0.138 0.000 0.827 290 P CB 0.677 32.403 31.700 0.043 0.000 0.992 291 I N 4.406 125.066 120.570 0.151 0.000 2.436 291 I HA 0.275 4.446 4.170 0.002 0.000 0.289 291 I C 0.670 176.866 176.117 0.132 0.000 1.010 291 I CA -0.772 60.595 61.300 0.113 0.000 1.098 291 I CB 2.013 40.075 38.000 0.104 0.000 1.266 291 I HN 0.260 nan 8.210 nan 0.000 0.434 292 M N 3.712 123.367 119.600 0.092 0.000 2.655 292 M HA 0.120 4.601 4.480 0.002 0.000 0.311 292 M C 0.740 177.086 176.300 0.076 0.000 1.229 292 M CA -0.151 55.203 55.300 0.091 0.000 0.972 292 M CB -0.791 31.838 32.600 0.048 0.000 1.366 292 M HN 0.496 nan 8.290 nan 0.000 0.500 293 S N 1.714 117.462 115.700 0.080 0.000 2.498 293 S HA 0.091 4.562 4.470 0.002 0.000 0.281 293 S C 0.616 175.260 174.600 0.072 0.000 1.265 293 S CA 0.207 58.448 58.200 0.068 0.000 1.071 293 S CB 0.419 63.661 63.200 0.069 0.000 0.894 293 S HN 0.522 nan 8.310 nan 0.000 0.491 294 E N 3.723 123.958 120.200 0.058 0.000 2.685 294 E HA 0.218 4.569 4.350 0.002 0.000 0.208 294 E C -0.849 175.780 176.600 0.049 0.000 0.996 294 E CA -0.231 56.203 56.400 0.057 0.000 1.054 294 E CB 0.288 30.017 29.700 0.048 0.000 1.075 294 E HN 0.581 nan 8.360 nan 0.000 0.460 295 I N 1.490 122.087 120.570 0.046 0.000 2.395 295 I HA -0.000 4.171 4.170 0.002 0.000 0.289 295 I C 1.513 177.651 176.117 0.036 0.000 1.023 295 I CA 0.208 61.529 61.300 0.036 0.000 1.350 295 I CB 1.134 39.151 38.000 0.030 0.000 1.409 295 I HN 0.029 nan 8.210 nan 0.000 0.507 296 Q N 2.616 122.433 119.800 0.027 0.000 2.187 296 Q HA -0.104 4.238 4.340 0.002 0.000 0.199 296 Q C 1.794 177.800 176.000 0.010 0.000 0.957 296 Q CA 1.452 57.268 55.803 0.022 0.000 0.857 296 Q CB 0.251 28.998 28.738 0.016 0.000 0.929 296 Q HN 0.905 nan 8.270 nan 0.000 0.453 297 S N -0.327 115.378 115.700 0.007 0.000 2.522 297 S HA -0.072 4.399 4.470 0.002 0.000 0.227 297 S C 1.405 176.004 174.600 -0.001 0.000 0.986 297 S CA 0.631 58.830 58.200 -0.001 0.000 0.929 297 S CB 0.145 63.345 63.200 -0.001 0.000 0.769 297 S HN 0.321 nan 8.310 nan 0.000 0.529 298 E N 0.495 120.700 120.200 0.008 0.000 2.364 298 E HA 0.137 4.488 4.350 0.002 0.000 0.196 298 E C 1.688 178.290 176.600 0.004 0.000 0.990 298 E CA 0.067 56.472 56.400 0.009 0.000 0.886 298 E CB 0.149 29.862 29.700 0.022 0.000 0.866 298 E HN 0.281 nan 8.360 nan 0.000 0.493 299 V N 1.750 121.670 119.914 0.010 0.000 2.453 299 V HA -0.281 3.840 4.120 0.002 0.000 0.252 299 V C 1.773 177.819 176.094 -0.081 0.000 1.068 299 V CA 1.884 64.187 62.300 0.006 0.000 1.070 299 V CB -0.395 31.449 31.823 0.035 0.000 0.664 299 V HN 0.371 nan 8.190 nan 0.000 0.461 300 N N -0.169 118.487 118.700 -0.075 0.000 2.216 300 N HA -0.099 4.642 4.740 0.002 0.000 0.183 300 N C 1.447 176.889 175.510 -0.113 0.000 1.017 300 N CA 1.576 54.561 53.050 -0.109 0.000 0.861 300 N CB -0.188 38.255 38.487 -0.073 0.000 0.986 300 N HN 0.559 nan 8.380 nan 0.000 0.428 301 D N 0.433 120.791 120.400 -0.070 0.000 2.213 301 D HA -0.020 4.621 4.640 0.002 0.000 0.205 301 D C 1.987 178.257 176.300 -0.049 0.000 0.961 301 D CA 0.134 54.103 54.000 -0.051 0.000 0.853 301 D CB 0.037 40.823 40.800 -0.024 0.000 0.967 301 D HN 0.069 nan 8.370 nan 0.000 0.496 302 L N 1.435 122.631 121.223 -0.045 0.000 1.994 302 L HA -0.093 4.249 4.340 0.002 0.000 0.208 302 L C 2.377 179.218 176.870 -0.048 0.000 1.071 302 L CA 1.423 56.262 54.840 -0.003 0.000 0.745 302 L CB -1.130 40.966 42.059 0.061 0.000 0.892 302 L HN -0.048 nan 8.230 nan 0.000 0.431 303 A N -1.273 121.390 122.820 -0.261 0.000 2.172 303 A HA 0.032 4.353 4.320 0.002 0.000 0.216 303 A C 2.384 179.857 177.584 -0.184 0.000 1.154 303 A CA 1.281 53.052 52.037 -0.442 0.000 0.701 303 A CB -0.683 17.612 19.000 -1.174 0.000 0.789 303 A HN 0.400 nan 8.150 nan 0.000 0.465 304 A N 0.482 123.230 122.820 -0.121 0.000 1.841 304 A HA 0.115 4.437 4.320 0.002 0.000 0.214 304 A C 1.107 178.672 177.584 -0.031 0.000 1.195 304 A CA 0.509 52.506 52.037 -0.067 0.000 0.611 304 A CB -0.651 18.318 19.000 -0.052 0.000 0.835 304 A HN 0.463 nan 8.150 nan 0.000 0.443 305 I N 1.409 121.974 120.570 -0.009 0.000 3.153 305 I HA -0.100 4.071 4.170 0.002 0.000 0.330 305 I C -2.040 174.093 176.117 0.026 0.000 1.198 305 I CA -0.769 60.542 61.300 0.018 0.000 1.475 305 I CB -0.056 37.969 38.000 0.042 0.000 1.295 305 I HN 0.177 nan 8.210 nan 0.000 0.540 306 P HA -0.044 nan 4.420 nan 0.000 0.266 306 P C -0.214 177.126 177.300 0.067 0.000 1.193 306 P CA 0.321 63.412 63.100 -0.015 0.000 0.770 306 P CB 0.153 31.866 31.700 0.021 0.000 0.836 307 H N -1.466 117.634 119.070 0.051 0.000 2.636 307 H HA -0.185 4.372 4.556 0.002 0.000 0.312 307 H C 0.567 175.942 175.328 0.078 0.000 1.106 307 H CA 0.404 56.486 56.048 0.058 0.000 1.139 307 H CB -1.695 28.094 29.762 0.044 0.000 1.423 307 H HN 0.499 nan 8.280 nan 0.000 0.407 308 A N 0.230 123.156 122.820 0.178 0.000 2.346 308 A HA 0.631 4.952 4.320 0.002 0.000 0.252 308 A C 0.721 178.444 177.584 0.232 0.000 1.089 308 A CA 0.612 52.779 52.037 0.216 0.000 0.797 308 A CB 0.831 19.982 19.000 0.252 0.000 1.047 308 A HN 0.310 nan 8.150 nan 0.000 0.494 309 T N 0.247 114.895 114.554 0.157 0.000 2.932 309 T HA 0.468 4.820 4.350 0.002 0.000 0.318 309 T C -1.521 172.971 174.700 -0.346 0.000 1.265 309 T CA -0.338 61.724 62.100 -0.063 0.000 1.036 309 T CB 1.229 70.077 68.868 -0.033 0.000 1.209 309 T HN 0.700 nan 8.240 nan 0.000 0.484 310 L N 2.949 123.827 121.223 -0.574 0.000 2.325 310 L HA 0.697 5.039 4.340 0.002 0.000 0.281 310 L C -1.334 175.331 176.870 -0.341 0.000 1.004 310 L CA -0.650 53.829 54.840 -0.602 0.000 0.823 310 L CB 1.122 42.593 42.059 -0.980 0.000 1.236 310 L HN 0.640 nan 8.230 nan 0.000 0.415 311 L N 5.545 126.578 121.223 -0.317 0.000 2.282 311 L HA 0.498 4.839 4.340 0.002 0.000 0.288 311 L C -1.090 175.674 176.870 -0.178 0.000 1.033 311 L CA -0.555 54.123 54.840 -0.270 0.000 0.807 311 L CB 1.360 43.183 42.059 -0.393 0.000 1.209 311 L HN 0.552 nan 8.230 nan 0.000 0.423 312 L N 4.167 125.300 121.223 -0.151 0.000 2.329 312 L HA 0.393 4.734 4.340 0.002 0.000 0.279 312 L C -0.779 175.986 176.870 -0.175 0.000 1.014 312 L CA -0.481 54.304 54.840 -0.092 0.000 0.814 312 L CB 1.865 43.944 42.059 0.034 0.000 1.257 312 L HN 0.637 nan 8.230 nan 0.000 0.424 313 N N 0.833 119.462 118.700 -0.119 0.000 2.727 313 N HA 0.143 4.884 4.740 0.002 0.000 0.252 313 N C -0.836 174.598 175.510 -0.128 0.000 1.283 313 N CA -0.224 52.730 53.050 -0.160 0.000 0.782 313 N CB 0.952 39.384 38.487 -0.092 0.000 1.199 313 N HN 0.464 nan 8.380 nan 0.000 0.520 314 T N 1.802 116.266 114.554 -0.149 0.000 2.510 314 T HA 0.118 4.470 4.350 0.002 0.000 0.218 314 T C 0.819 175.479 174.700 -0.066 0.000 1.031 314 T CA 1.756 63.818 62.100 -0.062 0.000 1.169 314 T CB -0.332 68.496 68.868 -0.068 0.000 1.007 314 T HN 0.801 nan 8.240 nan 0.000 0.462 315 G N 2.743 111.522 108.800 -0.035 0.000 2.828 315 G HA2 0.026 3.988 3.960 0.002 0.000 0.262 315 G HA3 0.026 3.988 3.960 0.002 0.000 0.262 315 G C 0.224 175.087 174.900 -0.062 0.000 1.033 315 G CA -0.030 45.042 45.100 -0.047 0.000 1.248 315 G HN 1.600 nan 8.290 nan 0.000 0.551 316 S N -0.970 114.711 115.700 -0.031 0.000 3.029 316 S HA 0.372 4.843 4.470 0.002 0.000 0.244 316 S C 1.359 175.956 174.600 -0.005 0.000 0.814 316 S CA 0.747 58.929 58.200 -0.030 0.000 1.148 316 S CB 0.107 63.293 63.200 -0.023 0.000 1.253 316 S HN 2.150 nan 8.310 nan 0.000 0.555 317 V N -1.630 118.283 119.914 -0.002 0.000 1.641 317 V HA -0.317 3.804 4.120 0.002 0.000 0.051 317 V C 1.189 177.295 176.094 0.020 0.000 0.896 317 V CA 1.413 63.717 62.300 0.007 0.000 1.748 317 V CB -2.794 29.031 31.823 0.002 0.000 1.701 317 V HN 1.487 nan 8.190 nan 0.000 0.822 318 A N 1.647 124.485 122.820 0.029 0.000 2.491 318 A HA 0.566 4.887 4.320 0.002 0.000 0.261 318 A C -1.238 176.379 177.584 0.055 0.000 1.101 318 A CA -0.724 51.339 52.037 0.043 0.000 0.772 318 A CB -0.303 18.729 19.000 0.053 0.000 1.043 318 A HN 0.477 nan 8.150 nan 0.000 0.501 319 P HA 0.039 nan 4.420 nan 0.000 0.263 319 P C -1.860 175.494 177.300 0.090 0.000 1.175 319 P CA -0.789 62.347 63.100 0.059 0.000 0.761 319 P CB 0.087 31.815 31.700 0.047 0.000 0.794 320 P HA -0.252 nan 4.420 nan 0.000 0.219 320 P C 1.166 178.585 177.300 0.198 0.000 1.158 320 P CA 1.724 64.935 63.100 0.185 0.000 0.895 320 P CB -0.154 31.649 31.700 0.172 0.000 0.792 321 E N -1.417 118.849 120.200 0.110 0.000 2.209 321 E HA -0.231 4.120 4.350 0.002 0.000 0.196 321 E C 1.897 178.514 176.600 0.030 0.000 0.993 321 E CA 1.227 57.653 56.400 0.042 0.000 0.819 321 E CB -0.564 29.149 29.700 0.021 0.000 0.745 321 E HN 0.263 nan 8.360 nan 0.000 0.477 322 M N 0.973 120.610 119.600 0.062 0.000 2.059 322 M HA -0.151 4.330 4.480 0.002 0.000 0.259 322 M C 1.909 178.264 176.300 0.091 0.000 1.072 322 M CA 1.735 57.073 55.300 0.064 0.000 1.117 322 M CB -0.330 32.311 32.600 0.069 0.000 1.320 322 M HN 0.028 nan 8.290 nan 0.000 0.408 323 L N -0.107 121.207 121.223 0.150 0.000 2.012 323 L HA -0.232 4.110 4.340 0.002 0.000 0.210 323 L C 2.693 179.696 176.870 0.222 0.000 1.073 323 L CA 2.033 57.005 54.840 0.220 0.000 0.748 323 L CB -1.284 40.947 42.059 0.287 0.000 0.891 323 L HN 0.472 nan 8.230 nan 0.000 0.431 324 K N 0.638 121.101 120.400 0.105 0.000 2.044 324 K HA -0.249 4.073 4.320 0.002 0.000 0.210 324 K C 2.143 178.639 176.600 -0.173 0.000 1.049 324 K CA 1.737 57.770 56.287 -0.423 0.000 0.927 324 K CB -0.151 31.717 32.500 -1.054 0.000 0.713 324 K HN 0.291 nan 8.250 nan 0.000 0.443 325 A N 0.575 123.346 122.820 -0.082 0.000 1.940 325 A HA -0.114 4.207 4.320 0.002 0.000 0.219 325 A C 2.225 179.825 177.584 0.026 0.000 1.176 325 A CA 1.979 53.993 52.037 -0.038 0.000 0.631 325 A CB -0.629 18.360 19.000 -0.019 0.000 0.814 325 A HN 0.531 nan 8.150 nan 0.000 0.446 326 A N -0.254 122.623 122.820 0.095 0.000 1.861 326 A HA 0.128 4.449 4.320 0.002 0.000 0.212 326 A C 2.055 179.801 177.584 0.270 0.000 1.199 326 A CA 1.044 53.191 52.037 0.183 0.000 0.613 326 A CB -0.588 18.541 19.000 0.215 0.000 0.846 326 A HN 0.403 nan 8.150 nan 0.000 0.446 327 I N -0.471 120.253 120.570 0.257 0.000 2.087 327 I HA -0.351 3.820 4.170 0.002 0.000 0.240 327 I C 2.699 178.937 176.117 0.202 0.000 1.054 327 I CA 2.127 63.600 61.300 0.288 0.000 1.311 327 I CB -0.310 37.886 38.000 0.327 0.000 1.024 327 I HN 0.345 nan 8.210 nan 0.000 0.402 328 R N 0.719 121.275 120.500 0.093 0.000 2.139 328 R HA -0.217 4.125 4.340 0.002 0.000 0.243 328 R C 2.269 178.598 176.300 0.047 0.000 1.145 328 R CA 1.563 57.685 56.100 0.037 0.000 0.976 328 R CB -0.261 30.014 30.300 -0.043 0.000 0.866 328 R HN 0.456 nan 8.270 nan 0.000 0.449 329 A N -0.524 122.324 122.820 0.047 0.000 1.930 329 A HA -0.158 4.163 4.320 0.002 0.000 0.217 329 A C 1.769 179.313 177.584 -0.068 0.000 1.175 329 A CA 1.121 53.135 52.037 -0.038 0.000 0.627 329 A CB -0.572 18.371 19.000 -0.094 0.000 0.815 329 A HN 0.472 nan 8.150 nan 0.000 0.443 330 Y N -0.053 120.285 120.300 0.062 0.000 2.286 330 Y HA -0.074 4.478 4.550 0.002 0.000 0.293 330 Y C 2.313 178.268 175.900 0.090 0.000 1.124 330 Y CA 1.461 59.608 58.100 0.078 0.000 1.178 330 Y CB -0.340 38.179 38.460 0.099 0.000 1.010 330 Y HN 0.404 nan 8.280 nan 0.000 0.536 331 N N -0.032 118.810 118.700 0.236 0.000 2.223 331 N HA -0.185 4.556 4.740 0.002 0.000 0.185 331 N C 0.837 176.434 175.510 0.144 0.000 1.016 331 N CA 1.160 54.323 53.050 0.188 0.000 0.863 331 N CB -0.083 38.498 38.487 0.157 0.000 0.983 331 N HN 0.282 nan 8.380 nan 0.000 0.429 332 D N -0.069 120.384 120.400 0.089 0.000 2.269 332 D HA -0.025 4.616 4.640 0.002 0.000 0.208 332 D C 1.031 177.354 176.300 0.039 0.000 0.963 332 D CA 0.645 54.675 54.000 0.050 0.000 0.864 332 D CB 0.259 41.063 40.800 0.007 0.000 0.936 332 D HN 0.080 nan 8.370 nan 0.000 0.505 333 V N 0.745 120.683 119.914 0.039 0.000 3.214 333 V HA 0.052 4.173 4.120 0.002 0.000 0.330 333 V C 0.298 176.426 176.094 0.057 0.000 1.403 333 V CA -0.265 62.048 62.300 0.022 0.000 1.143 333 V CB -0.240 31.565 31.823 -0.030 0.000 1.098 333 V HN 0.038 nan 8.190 nan 0.000 0.463 334 K N 0.990 121.445 120.400 0.091 0.000 3.012 334 K HA -0.197 4.124 4.320 0.002 0.000 0.259 334 K C 0.212 176.875 176.600 0.104 0.000 0.989 334 K CA 0.720 57.063 56.287 0.093 0.000 0.728 334 K CB -1.120 31.408 32.500 0.045 0.000 1.260 334 K HN 0.456 nan 8.250 nan 0.000 0.480 335 R N -0.223 120.382 120.500 0.174 0.000 2.720 335 R HA 0.435 4.776 4.340 0.002 0.000 0.272 335 R C -2.368 174.068 176.300 0.226 0.000 0.991 335 R CA -2.097 54.129 56.100 0.210 0.000 1.010 335 R CB 1.073 31.558 30.300 0.307 0.000 1.141 335 R HN -0.142 nan 8.270 nan 0.000 0.494 336 P HA 0.286 nan 4.420 nan 0.000 0.279 336 P C -0.800 176.533 177.300 0.056 0.000 1.239 336 P CA -0.391 62.792 63.100 0.137 0.000 0.789 336 P CB 0.559 32.321 31.700 0.103 0.000 0.933 337 I N 2.511 123.150 120.570 0.116 0.000 2.410 337 I HA 0.261 4.432 4.170 0.002 0.000 0.286 337 I C -0.404 175.726 176.117 0.022 0.000 1.009 337 I CA -0.730 60.600 61.300 0.051 0.000 1.111 337 I CB 1.556 39.707 38.000 0.251 0.000 1.262 337 I HN -0.010 nan 8.210 nan 0.000 0.443 338 V N 6.074 125.940 119.914 -0.081 0.000 2.407 338 V HA 0.413 4.534 4.120 0.002 0.000 0.278 338 V C -0.619 175.382 176.094 -0.155 0.000 1.037 338 V CA -0.540 61.705 62.300 -0.092 0.000 0.900 338 V CB 1.239 32.998 31.823 -0.107 0.000 0.983 338 V HN 0.544 nan 8.190 nan 0.000 0.459 339 F N 4.257 123.982 119.950 -0.375 0.000 2.493 339 F HA 0.658 5.186 4.527 0.002 0.000 0.329 339 F C -0.616 175.003 175.800 -0.302 0.000 1.126 339 F CA -0.935 56.764 58.000 -0.501 0.000 0.937 339 F CB 1.720 40.155 39.000 -0.942 0.000 1.146 339 F HN 0.539 nan 8.300 nan 0.000 0.442 340 D N 8.090 127.964 120.400 -0.876 0.000 2.408 340 D HA 0.387 5.028 4.640 0.002 0.000 0.261 340 D C -2.826 173.021 176.300 -0.754 0.000 1.190 340 D CA -2.463 51.159 54.000 -0.630 0.000 0.910 340 D CB 1.641 42.252 40.800 -0.316 0.000 1.097 340 D HN 0.130 nan 8.370 nan 0.000 0.522 341 P HA 0.035 nan 4.420 nan 0.000 0.244 341 P C 0.358 177.549 177.300 -0.182 0.000 1.723 341 P CA -0.161 62.663 63.100 -0.460 0.000 1.110 341 P CB 0.029 31.572 31.700 -0.262 0.000 1.972 342 V N 0.661 120.478 119.914 -0.161 0.000 1.973 342 V HA 0.574 4.695 4.120 0.002 0.000 0.255 342 V C 1.019 177.101 176.094 -0.019 0.000 1.605 342 V CA 0.818 63.090 62.300 -0.047 0.000 1.542 342 V CB -0.574 31.261 31.823 0.021 0.000 1.504 342 V HN 0.523 nan 8.190 nan 0.000 0.505 343 G N 0.912 109.723 108.800 0.018 0.000 4.328 343 G HA2 0.135 4.096 3.960 0.002 0.000 0.133 343 G HA3 0.135 4.096 3.960 0.002 0.000 0.133 343 G C -0.072 174.874 174.900 0.077 0.000 1.397 343 G CA 0.399 45.514 45.100 0.026 0.000 1.001 343 G HN 0.675 nan 8.290 nan 0.000 0.325 344 Y N 0.835 121.110 120.300 -0.041 0.000 2.910 344 Y HA -0.369 4.183 4.550 0.002 0.000 0.465 344 Y C 2.141 178.032 175.900 -0.015 0.000 1.206 344 Y CA 2.677 60.762 58.100 -0.026 0.000 2.474 344 Y CB -1.053 37.389 38.460 -0.031 0.000 1.242 344 Y HN 0.989 nan 8.280 nan 0.000 0.634 345 S N 0.617 116.277 115.700 -0.067 0.000 2.894 345 S HA 0.229 4.700 4.470 0.002 0.000 0.231 345 S C 1.258 175.844 174.600 -0.022 0.000 0.971 345 S CA 0.602 58.755 58.200 -0.078 0.000 1.005 345 S CB -0.472 62.778 63.200 0.084 0.000 0.799 345 S HN 0.970 nan 8.310 nan 0.000 0.527 346 A N 1.419 124.230 122.820 -0.014 0.000 1.968 346 A HA 0.253 4.575 4.320 0.002 0.000 0.217 346 A C 1.496 179.065 177.584 -0.024 0.000 1.169 346 A CA 1.149 53.183 52.037 -0.005 0.000 0.638 346 A CB -0.495 18.508 19.000 0.005 0.000 0.812 346 A HN 0.792 nan 8.150 nan 0.000 0.446 347 T N -6.077 108.447 114.554 -0.049 0.000 2.754 347 T HA 0.476 4.827 4.350 0.002 0.000 0.296 347 T C 0.180 174.836 174.700 -0.074 0.000 1.205 347 T CA -0.417 61.653 62.100 -0.050 0.000 1.009 347 T CB 1.141 69.983 68.868 -0.043 0.000 1.368 347 T HN -0.078 nan 8.240 nan 0.000 0.509 348 E N 0.442 120.605 120.200 -0.061 0.000 2.122 348 E HA 0.016 4.367 4.350 0.002 0.000 0.190 348 E C 2.073 178.627 176.600 -0.078 0.000 0.977 348 E CA 1.304 57.663 56.400 -0.069 0.000 0.820 348 E CB -0.504 29.168 29.700 -0.046 0.000 0.770 348 E HN 0.779 nan 8.360 nan 0.000 0.462 349 T N 0.711 115.228 114.554 -0.062 0.000 2.951 349 T HA -0.016 4.336 4.350 0.002 0.000 0.268 349 T C 1.943 176.602 174.700 -0.070 0.000 1.073 349 T CA 0.732 62.799 62.100 -0.055 0.000 1.134 349 T CB 0.138 68.984 68.868 -0.037 0.000 0.884 349 T HN 0.045 nan 8.240 nan 0.000 0.479 350 R N -0.105 120.341 120.500 -0.089 0.000 2.075 350 R HA 0.223 4.564 4.340 0.002 0.000 0.220 350 R C 2.291 178.476 176.300 -0.191 0.000 1.118 350 R CA 0.369 56.409 56.100 -0.101 0.000 0.986 350 R CB -0.474 29.780 30.300 -0.077 0.000 0.884 350 R HN 0.187 nan 8.270 nan 0.000 0.439 351 L N 1.200 122.246 121.223 -0.294 0.000 1.963 351 L HA -0.285 4.057 4.340 0.002 0.000 0.220 351 L C 2.126 178.826 176.870 -0.284 0.000 1.076 351 L CA 1.766 56.320 54.840 -0.476 0.000 0.772 351 L CB -0.678 41.153 42.059 -0.380 0.000 0.892 351 L HN 0.219 nan 8.230 nan 0.000 0.435 352 L N -0.706 120.413 121.223 -0.173 0.000 1.997 352 L HA -0.269 4.073 4.340 0.002 0.000 0.216 352 L C 2.566 179.379 176.870 -0.096 0.000 1.074 352 L CA 2.498 57.270 54.840 -0.114 0.000 0.763 352 L CB -1.058 40.953 42.059 -0.081 0.000 0.890 352 L HN 0.527 nan 8.230 nan 0.000 0.434 353 L N 0.105 121.281 121.223 -0.078 0.000 2.201 353 L HA -0.148 4.193 4.340 0.002 0.000 0.212 353 L C 2.174 179.022 176.870 -0.036 0.000 1.105 353 L CA 1.512 56.321 54.840 -0.051 0.000 0.775 353 L CB -0.810 41.236 42.059 -0.021 0.000 0.913 353 L HN 0.300 nan 8.230 nan 0.000 0.440 354 N N 0.164 118.862 118.700 -0.003 0.000 2.132 354 N HA -0.132 4.610 4.740 0.002 0.000 0.187 354 N C 1.572 177.123 175.510 0.068 0.000 1.038 354 N CA 1.642 54.778 53.050 0.143 0.000 0.846 354 N CB -0.357 38.316 38.487 0.309 0.000 1.012 354 N HN 0.469 nan 8.380 nan 0.000 0.429 355 N N 0.928 119.646 118.700 0.031 0.000 2.132 355 N HA -0.171 4.570 4.740 0.002 0.000 0.191 355 N C 1.572 177.003 175.510 -0.132 0.000 1.015 355 N CA 0.678 53.723 53.050 -0.008 0.000 0.864 355 N CB -0.110 38.365 38.487 -0.021 0.000 1.006 355 N HN 0.073 nan 8.380 nan 0.000 0.430 356 L N 0.034 121.139 121.223 -0.197 0.000 2.291 356 L HA 0.065 4.406 4.340 0.002 0.000 0.214 356 L C 1.483 177.859 176.870 -0.823 0.000 1.120 356 L CA 1.099 55.720 54.840 -0.364 0.000 0.799 356 L CB -0.177 41.731 42.059 -0.252 0.000 0.925 356 L HN 0.147 nan 8.230 nan 0.000 0.446 357 L N -1.302 119.573 121.223 -0.580 0.000 2.068 357 L HA -0.072 4.269 4.340 0.002 0.000 0.204 357 L C 2.203 178.848 176.870 -0.374 0.000 1.076 357 L CA 1.298 55.774 54.840 -0.607 0.000 0.753 357 L CB -0.521 41.458 42.059 -0.133 0.000 0.910 357 L HN 0.143 nan 8.230 nan 0.000 0.439 358 L N -0.522 120.536 121.223 -0.275 0.000 2.351 358 L HA -0.215 4.126 4.340 0.002 0.000 0.220 358 L C 2.062 178.819 176.870 -0.187 0.000 1.127 358 L CA 1.590 56.297 54.840 -0.222 0.000 0.786 358 L CB -1.026 40.944 42.059 -0.148 0.000 0.914 358 L HN 0.507 nan 8.230 nan 0.000 0.443 359 T N -5.241 109.207 114.554 -0.177 0.000 3.107 359 T HA 0.010 4.361 4.350 0.002 0.000 0.249 359 T C 1.426 176.282 174.700 0.260 0.000 1.096 359 T CA 0.116 62.199 62.100 -0.028 0.000 1.012 359 T CB -0.271 68.551 68.868 -0.078 0.000 0.977 359 T HN 0.261 nan 8.240 nan 0.000 0.527 360 F N 1.477 121.397 119.950 -0.050 0.000 2.664 360 F HA 0.416 4.944 4.527 0.002 0.000 0.296 360 F C 1.701 177.446 175.800 -0.092 0.000 1.125 360 F CA -0.210 57.782 58.000 -0.014 0.000 1.444 360 F CB 0.469 39.484 39.000 0.025 0.000 1.114 360 F HN 0.516 nan 8.300 nan 0.000 0.576 361 G N -0.609 108.132 108.800 -0.099 0.000 2.341 361 G HA2 0.188 4.149 3.960 0.002 0.000 0.299 361 G HA3 0.188 4.149 3.960 0.002 0.000 0.299 361 G C -1.967 172.611 174.900 -0.536 0.000 1.274 361 G CA -0.559 44.403 45.100 -0.230 0.000 0.853 361 G HN -0.234 nan 8.290 nan 0.000 0.493 362 Q N 0.285 119.810 119.800 -0.458 0.000 2.341 362 Q HA 0.506 4.848 4.340 0.002 0.000 0.268 362 Q C -1.307 174.374 176.000 -0.532 0.000 1.013 362 Q CA -0.445 55.010 55.803 -0.580 0.000 0.798 362 Q CB 1.266 29.695 28.738 -0.514 0.000 1.253 362 Q HN 0.396 nan 8.270 nan 0.000 0.457 363 F N 1.092 120.867 119.950 -0.292 0.000 2.411 363 F HA 0.142 4.670 4.527 0.002 0.000 0.350 363 F C 1.735 177.456 175.800 -0.133 0.000 1.114 363 F CA -0.454 57.445 58.000 -0.168 0.000 1.135 363 F CB 1.239 40.155 39.000 -0.141 0.000 1.120 363 F HN 0.488 nan 8.300 nan 0.000 0.495 364 S N 1.295 117.160 115.700 0.275 0.000 2.400 364 S HA -0.174 4.297 4.470 0.002 0.000 0.232 364 S C 0.354 175.095 174.600 0.235 0.000 1.025 364 S CA 0.645 59.060 58.200 0.359 0.000 0.993 364 S CB -0.104 63.288 63.200 0.321 0.000 0.808 364 S HN 0.727 nan 8.310 nan 0.000 0.478 365 C N 0.357 119.762 119.300 0.176 0.000 3.113 365 C HA 0.646 5.107 4.460 0.002 0.000 0.376 365 C C -1.759 173.281 174.990 0.084 0.000 1.077 365 C CA -1.166 57.926 59.018 0.123 0.000 1.253 365 C CB 0.209 28.008 27.740 0.098 0.000 1.637 365 C HN 0.403 nan 8.230 nan 0.000 0.535 366 I N 5.616 126.232 120.570 0.076 0.000 2.439 366 I HA 0.417 4.588 4.170 0.002 0.000 0.283 366 I C -0.395 175.717 176.117 -0.007 0.000 1.023 366 I CA -0.247 61.086 61.300 0.053 0.000 1.100 366 I CB 1.345 39.395 38.000 0.084 0.000 1.238 366 I HN 0.658 nan 8.210 nan 0.000 0.445 367 K N 6.142 126.498 120.400 -0.074 0.000 2.244 367 K HA 0.835 5.156 4.320 0.002 0.000 0.260 367 K C -0.723 175.803 176.600 -0.123 0.000 0.951 367 K CA -0.308 55.928 56.287 -0.085 0.000 0.826 367 K CB 2.105 34.542 32.500 -0.106 0.000 1.108 367 K HN 0.772 nan 8.250 nan 0.000 0.433 368 G N 2.135 110.882 108.800 -0.088 0.000 2.649 368 G HA2 0.304 4.265 3.960 0.002 0.000 0.290 368 G HA3 0.304 4.265 3.960 0.002 0.000 0.290 368 G C -1.686 173.184 174.900 -0.050 0.000 1.426 368 G CA -0.977 44.068 45.100 -0.092 0.000 0.794 368 G HN 0.768 nan 8.290 nan 0.000 0.483 369 N N -1.740 116.938 118.700 -0.037 0.000 2.525 369 N HA 0.458 5.199 4.740 0.002 0.000 0.288 369 N C 1.526 177.043 175.510 0.011 0.000 1.242 369 N CA 0.139 53.182 53.050 -0.012 0.000 0.905 369 N CB 1.364 39.843 38.487 -0.012 0.000 1.258 369 N HN 0.708 nan 8.380 nan 0.000 0.551 370 S N -0.059 115.658 115.700 0.029 0.000 2.426 370 S HA -0.338 4.133 4.470 0.002 0.000 0.253 370 S C 1.579 176.206 174.600 0.044 0.000 1.104 370 S CA 2.142 60.374 58.200 0.052 0.000 1.158 370 S CB -1.333 61.902 63.200 0.058 0.000 1.043 370 S HN 0.557 nan 8.310 nan 0.000 0.443 371 S N 2.114 117.836 115.700 0.036 0.000 2.335 371 S HA -0.055 4.416 4.470 0.002 0.000 0.217 371 S C 1.975 176.598 174.600 0.038 0.000 1.032 371 S CA 1.267 59.493 58.200 0.044 0.000 0.985 371 S CB -0.555 62.673 63.200 0.047 0.000 0.896 371 S HN 0.762 nan 8.310 nan 0.000 0.445 372 E N 0.872 121.081 120.200 0.015 0.000 2.097 372 E HA -0.149 4.203 4.350 0.002 0.000 0.196 372 E C 1.828 178.358 176.600 -0.118 0.000 1.000 372 E CA 1.088 57.462 56.400 -0.043 0.000 0.804 372 E CB -0.231 29.430 29.700 -0.065 0.000 0.740 372 E HN 0.366 nan 8.360 nan 0.000 0.454 373 I N 0.639 121.177 120.570 -0.055 0.000 2.406 373 I HA -0.142 4.029 4.170 0.002 0.000 0.249 373 I C 2.447 178.559 176.117 -0.008 0.000 1.122 373 I CA 0.754 62.029 61.300 -0.041 0.000 1.431 373 I CB -0.805 37.206 38.000 0.018 0.000 1.087 373 I HN 0.153 nan 8.210 nan 0.000 0.424 374 L N 0.842 122.079 121.223 0.023 0.000 2.079 374 L HA -0.163 4.178 4.340 0.002 0.000 0.210 374 L C 2.436 179.334 176.870 0.045 0.000 1.081 374 L CA 1.772 56.637 54.840 0.042 0.000 0.752 374 L CB -0.551 41.539 42.059 0.052 0.000 0.896 374 L HN 0.273 nan 8.230 nan 0.000 0.433 375 G N -0.973 107.855 108.800 0.047 0.000 2.396 375 G HA2 -0.188 3.774 3.960 0.002 0.000 0.214 375 G HA3 -0.188 3.774 3.960 0.002 0.000 0.214 375 G C 1.551 176.501 174.900 0.085 0.000 1.166 375 G CA 0.340 45.510 45.100 0.116 0.000 0.793 375 G HN 0.279 nan 8.290 nan 0.000 0.533 376 L N 0.854 121.979 121.223 -0.163 0.000 2.127 376 L HA -0.051 4.290 4.340 0.002 0.000 0.211 376 L C 3.093 179.990 176.870 0.045 0.000 1.089 376 L CA 0.927 55.636 54.840 -0.218 0.000 0.757 376 L CB -0.096 41.727 42.059 -0.394 0.000 0.899 376 L HN 0.304 nan 8.230 nan 0.000 0.434 377 A N -0.924 121.924 122.820 0.046 0.000 2.235 377 A HA -0.090 4.231 4.320 0.002 0.000 0.208 377 A C 0.925 178.554 177.584 0.075 0.000 1.172 377 A CA 0.251 52.334 52.037 0.076 0.000 0.786 377 A CB -0.405 18.630 19.000 0.057 0.000 0.804 377 A HN 0.543 nan 8.150 nan 0.000 0.479 378 E N -3.011 117.242 120.200 0.088 0.000 2.328 378 E HA -0.250 4.101 4.350 0.002 0.000 0.233 378 E C 0.184 176.818 176.600 0.057 0.000 1.219 378 E CA 0.372 56.820 56.400 0.080 0.000 0.717 378 E CB -2.621 27.119 29.700 0.068 0.000 1.210 378 E HN 0.791 nan 8.360 nan 0.000 0.381 395 N N -0.858 117.890 118.700 0.080 0.000 2.357 395 N HA 0.219 4.960 4.740 0.002 0.000 0.260 395 N C 1.281 176.796 175.510 0.008 0.000 1.035 395 N CA 1.166 54.285 53.050 0.115 0.000 0.839 395 N CB -0.010 38.546 38.487 0.116 0.000 1.723 395 N HN 0.559 nan 8.380 nan 0.000 0.617 396 E N 0.640 120.814 120.200 -0.043 0.000 2.418 396 E HA 0.056 4.407 4.350 0.002 0.000 0.197 396 E C 1.632 178.172 176.600 -0.099 0.000 1.026 396 E CA 0.918 57.252 56.400 -0.111 0.000 0.862 396 E CB -0.547 29.107 29.700 -0.077 0.000 0.799 396 E HN 0.337 nan 8.360 nan 0.000 0.518 397 L N -0.293 120.907 121.223 -0.038 0.000 2.068 397 L HA 0.156 4.497 4.340 0.002 0.000 0.204 397 L C 2.420 179.284 176.870 -0.010 0.000 1.076 397 L CA 1.308 56.139 54.840 -0.016 0.000 0.753 397 L CB -0.396 41.673 42.059 0.017 0.000 0.910 397 L HN 0.356 nan 8.230 nan 0.000 0.439 398 L N -0.587 120.661 121.223 0.042 0.000 2.043 398 L HA -0.297 4.044 4.340 0.002 0.000 0.212 398 L C 2.516 179.359 176.870 -0.045 0.000 1.075 398 L CA 1.697 56.610 54.840 0.121 0.000 0.752 398 L CB -0.545 41.767 42.059 0.422 0.000 0.891 398 L HN 0.324 nan 8.230 nan 0.000 0.432 399 I N -0.962 119.391 120.570 -0.361 0.000 2.163 399 I HA -0.323 3.849 4.170 0.002 0.000 0.240 399 I C 2.618 178.621 176.117 -0.191 0.000 1.081 399 I CA 1.308 62.322 61.300 -0.476 0.000 1.353 399 I CB -0.639 36.991 38.000 -0.618 0.000 1.054 399 I HN 0.413 nan 8.210 nan 0.000 0.407 400 Q N 1.045 120.764 119.800 -0.135 0.000 2.217 400 Q HA -0.272 4.069 4.340 0.002 0.000 0.209 400 Q C 2.163 178.145 176.000 -0.030 0.000 0.988 400 Q CA 2.358 58.119 55.803 -0.070 0.000 0.878 400 Q CB 0.004 28.713 28.738 -0.048 0.000 0.909 400 Q HN 0.605 nan 8.270 nan 0.000 0.424 401 A N -0.799 122.013 122.820 -0.013 0.000 1.911 401 A HA -0.030 4.292 4.320 0.002 0.000 0.212 401 A C 2.100 179.712 177.584 0.048 0.000 1.189 401 A CA 1.173 53.227 52.037 0.027 0.000 0.639 401 A CB -0.467 18.558 19.000 0.042 0.000 0.839 401 A HN 0.404 nan 8.150 nan 0.000 0.449 402 T N 0.445 115.032 114.554 0.056 0.000 2.849 402 T HA -0.130 4.222 4.350 0.002 0.000 0.270 402 T C 1.843 176.585 174.700 0.070 0.000 1.066 402 T CA 1.729 63.885 62.100 0.092 0.000 1.130 402 T CB -0.153 68.813 68.868 0.162 0.000 0.864 402 T HN 0.483 nan 8.240 nan 0.000 0.481 403 K N 0.610 121.029 120.400 0.033 0.000 2.007 403 K HA 0.093 4.414 4.320 0.002 0.000 0.206 403 K C 2.266 178.913 176.600 0.078 0.000 1.047 403 K CA 1.018 57.324 56.287 0.030 0.000 0.937 403 K CB -0.278 32.212 32.500 -0.018 0.000 0.718 403 K HN 0.278 nan 8.250 nan 0.000 0.438 404 I N 1.050 121.663 120.570 0.072 0.000 2.151 404 I HA -0.324 3.847 4.170 0.002 0.000 0.243 404 I C 2.278 178.478 176.117 0.138 0.000 1.080 404 I CA 1.314 62.678 61.300 0.107 0.000 1.339 404 I CB -0.449 37.595 38.000 0.073 0.000 1.039 404 I HN -0.023 nan 8.210 nan 0.000 0.409 405 V N 1.066 121.061 119.914 0.135 0.000 2.343 405 V HA -0.308 3.813 4.120 0.002 0.000 0.247 405 V C 2.738 178.959 176.094 0.211 0.000 1.051 405 V CA 2.010 64.429 62.300 0.198 0.000 1.036 405 V CB -1.052 30.848 31.823 0.129 0.000 0.654 405 V HN 0.512 nan 8.190 nan 0.000 0.451 406 A N -0.533 122.377 122.820 0.151 0.000 1.865 406 A HA -0.260 4.061 4.320 0.002 0.000 0.217 406 A C 2.178 179.853 177.584 0.151 0.000 1.191 406 A CA 2.198 54.314 52.037 0.132 0.000 0.623 406 A CB -0.791 18.262 19.000 0.088 0.000 0.826 406 A HN 0.533 nan 8.150 nan 0.000 0.444 407 F N 0.355 120.302 119.950 -0.006 0.000 2.051 407 F HA -0.203 4.326 4.527 0.002 0.000 0.296 407 F C 2.393 178.137 175.800 -0.094 0.000 1.122 407 F CA 2.240 60.219 58.000 -0.036 0.000 1.201 407 F CB -0.128 38.852 39.000 -0.034 0.000 0.978 407 F HN 0.203 nan 8.300 nan 0.000 0.472 408 K N -0.207 120.089 120.400 -0.175 0.000 2.032 408 K HA -0.281 4.041 4.320 0.002 0.000 0.218 408 K C 1.406 177.595 176.600 -0.684 0.000 1.054 408 K CA 2.327 58.315 56.287 -0.497 0.000 0.941 408 K CB -0.636 31.590 32.500 -0.458 0.000 0.720 408 K HN 0.398 nan 8.250 nan 0.000 0.449 409 Y N 1.405 121.581 120.300 -0.206 0.000 2.470 409 Y HA 0.136 4.687 4.550 0.002 0.000 0.302 409 Y C -0.274 175.431 175.900 -0.324 0.000 1.194 409 Y CA -0.287 57.668 58.100 -0.241 0.000 1.271 409 Y CB 0.263 38.639 38.460 -0.140 0.000 1.092 409 Y HN -0.051 nan 8.280 nan 0.000 0.513 410 K N 1.560 121.781 120.400 -0.299 0.000 4.444 410 K HA -0.235 4.086 4.320 0.002 0.000 0.281 410 K C -0.046 176.467 176.600 -0.145 0.000 0.817 410 K CA 1.135 57.248 56.287 -0.289 0.000 0.793 410 K CB -1.274 30.768 32.500 -0.763 0.000 1.784 410 K HN 0.469 nan 8.250 nan 0.000 0.424 411 T N -1.694 112.866 114.554 0.011 0.000 2.802 411 T HA 0.374 4.725 4.350 0.002 0.000 0.311 411 T C -1.006 173.750 174.700 0.093 0.000 1.405 411 T CA -0.632 61.510 62.100 0.070 0.000 1.016 411 T CB 1.477 70.394 68.868 0.082 0.000 1.352 411 T HN -0.012 nan 8.240 nan 0.000 0.498 412 V N 3.138 123.120 119.914 0.114 0.000 2.397 412 V HA 0.552 4.673 4.120 0.002 0.000 0.262 412 V C 0.862 177.017 176.094 0.101 0.000 1.047 412 V CA -0.218 62.139 62.300 0.095 0.000 1.003 412 V CB -0.055 31.858 31.823 0.151 0.000 1.037 412 V HN 0.967 nan 8.190 nan 0.000 0.480 413 A N 5.867 128.741 122.820 0.090 0.000 2.260 413 A HA 0.659 4.980 4.320 0.002 0.000 0.312 413 A C -0.299 177.347 177.584 0.104 0.000 1.321 413 A CA -0.428 51.662 52.037 0.088 0.000 0.928 413 A CB 0.624 19.677 19.000 0.088 0.000 1.158 413 A HN 0.630 nan 8.150 nan 0.000 0.542 414 V N 2.828 122.791 119.914 0.082 0.000 2.385 414 V HA 0.209 4.330 4.120 0.002 0.000 0.269 414 V C 0.289 176.417 176.094 0.058 0.000 1.043 414 V CA -0.606 61.743 62.300 0.083 0.000 0.906 414 V CB 0.671 32.520 31.823 0.042 0.000 0.995 414 V HN 0.935 nan 8.190 nan 0.000 0.467 415 C N 6.537 125.897 119.300 0.101 0.000 2.295 415 C HA 0.766 5.227 4.460 0.002 0.000 0.331 415 C C 0.910 175.894 174.990 -0.009 0.000 1.280 415 C CA -0.154 58.909 59.018 0.074 0.000 1.746 415 C CB 0.019 27.868 27.740 0.182 0.000 2.328 415 C HN 1.028 nan 8.230 nan 0.000 0.521 416 T N 3.375 117.907 114.554 -0.036 0.000 2.944 416 T HA 0.946 5.297 4.350 0.002 0.000 0.284 416 T C 0.314 174.970 174.700 -0.074 0.000 1.010 416 T CA 0.222 62.281 62.100 -0.068 0.000 1.025 416 T CB 1.736 70.574 68.868 -0.051 0.000 1.079 416 T HN 1.660 nan 8.240 nan 0.000 0.516 417 G N 0.370 109.121 108.800 -0.081 0.000 2.455 417 G HA2 0.221 4.182 3.960 0.002 0.000 0.223 417 G HA3 0.221 4.182 3.960 0.002 0.000 0.223 417 G C 0.244 175.089 174.900 -0.091 0.000 1.226 417 G CA 0.229 45.289 45.100 -0.066 0.000 0.948 417 G HN 0.780 nan 8.290 nan 0.000 0.478 418 E N -0.563 119.580 120.200 -0.096 0.000 2.033 418 E HA 0.015 4.366 4.350 0.002 0.000 0.199 418 E C 0.382 176.780 176.600 -0.338 0.000 1.011 418 E CA 1.217 57.500 56.400 -0.194 0.000 0.815 418 E CB -0.181 29.420 29.700 -0.165 0.000 0.755 418 E HN 0.251 nan 8.360 nan 0.000 0.451 419 F N 0.612 120.444 119.950 -0.197 0.000 2.397 419 F HA 0.306 4.834 4.527 0.002 0.000 0.331 419 F C -0.486 174.998 175.800 -0.526 0.000 1.090 419 F CA -0.587 57.220 58.000 -0.321 0.000 1.065 419 F CB 1.426 40.199 39.000 -0.379 0.000 1.184 419 F HN -0.136 nan 8.300 nan 0.000 0.499 420 D N 2.669 122.954 120.400 -0.191 0.000 2.453 420 D HA 0.301 4.942 4.640 0.002 0.000 0.238 420 D C -0.910 175.320 176.300 -0.118 0.000 1.088 420 D CA -0.189 53.685 54.000 -0.211 0.000 0.854 420 D CB 0.671 41.446 40.800 -0.042 0.000 1.076 420 D HN 0.176 nan 8.370 nan 0.000 0.533 421 F N 1.956 121.982 119.950 0.126 0.000 2.389 421 F HA 0.486 5.015 4.527 0.002 0.000 0.337 421 F C 0.735 176.602 175.800 0.113 0.000 1.112 421 F CA -0.830 57.233 58.000 0.105 0.000 1.192 421 F CB 0.964 40.008 39.000 0.074 0.000 1.185 421 F HN 0.083 nan 8.300 nan 0.000 0.552 422 I N 2.570 123.348 120.570 0.347 0.000 2.540 422 I HA 0.407 4.578 4.170 0.002 0.000 0.280 422 I C -0.714 175.576 176.117 0.289 0.000 1.083 422 I CA -0.619 60.867 61.300 0.310 0.000 1.080 422 I CB 1.434 39.648 38.000 0.357 0.000 1.205 422 I HN 0.621 nan 8.210 nan 0.000 0.459 423 A N 4.099 127.005 122.820 0.143 0.000 2.312 423 A HA 0.552 4.873 4.320 0.002 0.000 0.326 423 A C -0.727 176.748 177.584 -0.182 0.000 1.172 423 A CA -0.421 51.610 52.037 -0.010 0.000 0.821 423 A CB 1.123 20.133 19.000 0.016 0.000 1.166 423 A HN 0.694 nan 8.150 nan 0.000 0.493 424 D N 2.235 122.373 120.400 -0.438 0.000 2.427 424 D HA 0.396 5.037 4.640 0.002 0.000 0.226 424 D C 0.668 176.880 176.300 -0.147 0.000 1.076 424 D CA 0.057 53.795 54.000 -0.437 0.000 0.849 424 D CB 1.181 41.441 40.800 -0.900 0.000 1.052 424 D HN 0.517 nan 8.370 nan 0.000 0.515 425 G N 2.071 110.873 108.800 0.003 0.000 3.393 425 G HA2 -0.069 3.893 3.960 0.002 0.000 0.255 425 G HA3 -0.069 3.893 3.960 0.002 0.000 0.255 425 G C 1.323 176.339 174.900 0.194 0.000 1.097 425 G CA 0.381 45.569 45.100 0.147 0.000 0.780 425 G HN 0.542 nan 8.290 nan 0.000 0.540 426 T N -0.516 114.138 114.554 0.166 0.000 2.962 426 T HA -0.022 4.330 4.350 0.002 0.000 0.270 426 T C 1.443 176.345 174.700 0.336 0.000 1.088 426 T CA 0.295 62.575 62.100 0.300 0.000 1.127 426 T CB -0.454 68.621 68.868 0.344 0.000 0.883 426 T HN 0.593 nan 8.240 nan 0.000 0.493 427 I N 2.285 122.987 120.570 0.220 0.000 5.026 427 I HA -0.260 3.912 4.170 0.002 0.000 0.126 427 I C 0.602 176.806 176.117 0.145 0.000 1.267 427 I CA 0.689 62.099 61.300 0.184 0.000 2.647 427 I CB -1.740 36.408 38.000 0.247 0.000 2.149 427 I HN 0.430 nan 8.210 nan 0.000 0.322 428 E N 0.588 120.845 120.200 0.096 0.000 3.562 428 E HA -0.319 4.032 4.350 0.002 0.000 0.298 428 E C 1.193 177.802 176.600 0.015 0.000 0.830 428 E CA 1.491 57.915 56.400 0.041 0.000 1.013 428 E CB -1.424 28.289 29.700 0.022 0.000 1.510 428 E HN 1.596 nan 8.360 nan 0.000 0.463 429 G N 1.011 109.844 108.800 0.055 0.000 2.291 429 G HA2 -0.315 3.646 3.960 0.002 0.000 0.271 429 G HA3 -0.315 3.646 3.960 0.002 0.000 0.271 429 G C -0.160 174.620 174.900 -0.200 0.000 1.099 429 G CA 0.817 45.854 45.100 -0.106 0.000 0.919 429 G HN 0.181 nan 8.290 nan 0.000 0.496 430 K N -0.109 120.220 120.400 -0.118 0.000 2.206 430 K HA 0.639 4.960 4.320 0.002 0.000 0.264 430 K C -0.300 176.326 176.600 0.043 0.000 0.967 430 K CA -0.901 55.342 56.287 -0.074 0.000 0.844 430 K CB 1.339 33.834 32.500 -0.009 0.000 1.099 430 K HN 0.503 nan 8.250 nan 0.000 0.441 431 Y N -1.217 119.049 120.300 -0.056 0.000 2.442 431 Y HA 0.600 5.151 4.550 0.002 0.000 0.344 431 Y C -0.533 175.381 175.900 0.023 0.000 0.976 431 Y CA -1.105 57.007 58.100 0.020 0.000 1.040 431 Y CB 1.447 39.930 38.460 0.038 0.000 1.228 431 Y HN 0.545 nan 8.280 nan 0.000 0.451 432 S N 1.981 117.780 115.700 0.165 0.000 2.709 432 S HA 0.679 5.151 4.470 0.002 0.000 0.302 432 S C -0.975 173.702 174.600 0.129 0.000 1.127 432 S CA -1.042 57.212 58.200 0.090 0.000 0.905 432 S CB 1.607 64.841 63.200 0.056 0.000 1.151 432 S HN 0.563 nan 8.310 nan 0.000 0.510 433 L N 1.573 122.852 121.223 0.093 0.000 3.064 433 L HA 0.612 4.953 4.340 0.002 0.000 0.233 433 L C 0.072 176.984 176.870 0.071 0.000 1.333 433 L CA 0.408 55.301 54.840 0.088 0.000 1.140 433 L CB -1.183 40.928 42.059 0.086 0.000 1.519 433 L HN 0.837 nan 8.230 nan 0.000 0.493 438 N N 1.677 120.427 118.700 0.083 0.000 2.242 438 N HA -0.036 4.706 4.740 0.002 0.000 0.193 438 N C 1.497 177.082 175.510 0.126 0.000 1.000 438 N CA 1.573 54.699 53.050 0.128 0.000 0.885 438 N CB -1.112 37.447 38.487 0.120 0.000 0.988 438 N HN 0.758 nan 8.380 nan 0.000 0.444 439 G N -0.408 108.436 108.800 0.074 0.000 3.008 439 G HA2 0.409 4.370 3.960 0.002 0.000 0.272 439 G HA3 0.409 4.370 3.960 0.002 0.000 0.272 439 G C -0.194 174.712 174.900 0.010 0.000 0.764 439 G CA 0.456 45.581 45.100 0.042 0.000 2.029 439 G HN 0.397 nan 8.290 nan 0.000 0.587 440 T N 1.061 115.607 114.554 -0.013 0.000 3.428 440 T HA 0.294 4.645 4.350 0.002 0.000 0.301 440 T C 0.751 175.303 174.700 -0.247 0.000 1.323 440 T CA -0.395 61.657 62.100 -0.080 0.000 1.647 440 T CB 0.318 69.168 68.868 -0.031 0.000 0.871 440 T HN 0.646 nan 8.240 nan 0.000 0.627 441 S N 0.715 116.272 115.700 -0.237 0.000 2.564 441 S HA 0.069 4.541 4.470 0.002 0.000 0.263 441 S C 1.840 176.064 174.600 -0.627 0.000 1.378 441 S CA -0.491 57.490 58.200 -0.365 0.000 0.996 441 S CB 0.219 63.308 63.200 -0.186 0.000 0.881 441 S HN 0.224 nan 8.310 nan 0.000 0.555 442 V N 2.281 121.785 119.914 -0.684 0.000 2.250 442 V HA -0.282 3.839 4.120 0.002 0.000 0.250 442 V C 2.738 178.655 176.094 -0.294 0.000 1.060 442 V CA 2.580 64.555 62.300 -0.543 0.000 1.030 442 V CB -1.592 30.122 31.823 -0.182 0.000 0.643 442 V HN 1.070 nan 8.190 nan 0.000 0.445 443 E N -0.368 119.713 120.200 -0.197 0.000 2.510 443 E HA -0.225 4.126 4.350 0.002 0.000 0.202 443 E C 1.010 177.545 176.600 -0.109 0.000 1.072 443 E CA 1.433 57.759 56.400 -0.123 0.000 0.883 443 E CB -0.205 29.440 29.700 -0.091 0.000 0.818 443 E HN 0.613 nan 8.360 nan 0.000 0.548 444 D N 1.068 121.385 120.400 -0.138 0.000 2.449 444 D HA 0.137 4.779 4.640 0.002 0.000 0.210 444 D C 1.059 177.312 176.300 -0.078 0.000 1.094 444 D CA -0.170 53.773 54.000 -0.095 0.000 0.846 444 D CB 0.376 41.120 40.800 -0.094 0.000 1.003 444 D HN 0.338 nan 8.370 nan 0.000 0.504 445 I N 0.576 121.082 120.570 -0.107 0.000 2.813 445 I HA 0.164 4.335 4.170 0.002 0.000 0.287 445 I C -2.169 173.918 176.117 -0.049 0.000 1.196 445 I CA -1.508 59.745 61.300 -0.078 0.000 1.421 445 I CB -0.290 37.660 38.000 -0.083 0.000 1.365 445 I HN -0.300 nan 8.210 nan 0.000 0.591 446 P HA -0.003 nan 4.420 nan 0.000 0.262 446 P C -0.778 176.521 177.300 -0.001 0.000 1.199 446 P CA -0.102 63.009 63.100 0.018 0.000 0.763 446 P CB 0.483 32.197 31.700 0.022 0.000 0.790 447 C N 5.804 125.163 119.300 0.098 0.000 2.383 447 C HA 0.451 4.912 4.460 0.002 0.000 0.330 447 C C 0.627 175.715 174.990 0.163 0.000 1.168 447 C CA -0.425 58.666 59.018 0.121 0.000 1.374 447 C CB -0.176 27.585 27.740 0.036 0.000 2.014 447 C HN 0.558 nan 8.230 nan 0.000 0.439 448 V N 4.087 124.145 119.914 0.240 0.000 3.743 448 V HA 1.001 5.122 4.120 0.002 0.000 0.274 448 V C 0.331 176.547 176.094 0.202 0.000 1.001 448 V CA 0.167 62.545 62.300 0.131 0.000 0.890 448 V CB 0.956 32.824 31.823 0.074 0.000 1.225 448 V HN 1.539 nan 8.190 nan 0.000 0.411 449 A N -0.918 122.014 122.820 0.187 0.000 2.594 449 A HA 0.742 5.064 4.320 0.002 0.000 0.296 449 A C -1.282 176.435 177.584 0.223 0.000 1.061 449 A CA -0.382 51.832 52.037 0.296 0.000 0.689 449 A CB 1.713 20.922 19.000 0.347 0.000 1.280 449 A HN 1.345 nan 8.150 nan 0.000 0.406 450 V N 1.911 121.960 119.914 0.225 0.000 2.483 450 V HA 0.562 4.683 4.120 0.002 0.000 0.297 450 V C -0.084 176.109 176.094 0.164 0.000 1.027 450 V CA -0.373 62.025 62.300 0.163 0.000 0.855 450 V CB 1.506 33.388 31.823 0.098 0.000 0.995 450 V HN 0.946 nan 8.190 nan 0.000 0.424 451 E N 3.322 123.602 120.200 0.133 0.000 2.244 451 E HA 0.801 5.152 4.350 0.002 0.000 0.266 451 E C 0.034 176.589 176.600 -0.075 0.000 0.914 451 E CA -0.161 56.206 56.400 -0.054 0.000 0.794 451 E CB 2.336 32.066 29.700 0.050 0.000 1.210 451 E HN 0.676 nan 8.360 nan 0.000 0.414 452 A N 2.425 125.148 122.820 -0.162 0.000 2.664 452 A HA 0.527 4.848 4.320 0.002 0.000 0.222 452 A C 0.567 178.082 177.584 -0.116 0.000 1.320 452 A CA 0.692 52.669 52.037 -0.099 0.000 1.029 452 A CB 0.514 19.466 19.000 -0.081 0.000 1.318 452 A HN 0.995 nan 8.150 nan 0.000 0.589 453 G N 0.144 108.833 108.800 -0.185 0.000 2.498 453 G HA2 0.113 4.074 3.960 0.002 0.000 0.651 453 G HA3 0.113 4.074 3.960 0.002 0.000 0.651 453 G C -3.147 171.652 174.900 -0.169 0.000 1.284 453 G CA -0.356 44.649 45.100 -0.157 0.000 0.950 453 G HN 0.395 nan 8.290 nan 0.000 0.511 454 P HA 0.574 nan 4.420 nan 0.000 0.279 454 P C 0.476 177.704 177.300 -0.120 0.000 1.318 454 P CA 0.871 63.898 63.100 -0.122 0.000 0.819 454 P CB 0.159 31.804 31.700 -0.092 0.000 0.927 466 C N 2.797 121.975 119.300 -0.204 0.000 2.409 466 C HA 0.060 4.521 4.460 0.002 0.000 0.284 466 C C 3.072 177.897 174.990 -0.275 0.000 1.354 466 C CA 2.354 61.200 59.018 -0.287 0.000 1.787 466 C CB -1.388 26.037 27.740 -0.525 0.000 1.900 466 C HN 0.455 nan 8.230 nan 0.000 0.520 467 S N 1.294 116.823 115.700 -0.285 0.000 2.420 467 S HA -0.224 4.248 4.470 0.002 0.000 0.237 467 S C 1.592 175.948 174.600 -0.408 0.000 1.023 467 S CA 1.526 59.512 58.200 -0.356 0.000 0.991 467 S CB -0.674 62.307 63.200 -0.364 0.000 0.792 467 S HN 0.672 nan 8.310 nan 0.000 0.488 468 L N 2.951 123.728 121.223 -0.744 0.000 2.042 468 L HA 0.020 4.361 4.340 0.002 0.000 0.210 468 L C 2.339 178.970 176.870 -0.399 0.000 1.076 468 L CA 2.073 56.377 54.840 -0.894 0.000 0.749 468 L CB -1.615 39.866 42.059 -0.964 0.000 0.893 468 L HN 0.299 nan 8.230 nan 0.000 0.432 469 G N -1.400 107.224 108.800 -0.294 0.000 2.469 469 G HA2 -0.312 3.650 3.960 0.002 0.000 0.219 469 G HA3 -0.312 3.650 3.960 0.002 0.000 0.219 469 G C 1.577 176.385 174.900 -0.152 0.000 1.150 469 G CA 1.087 46.073 45.100 -0.191 0.000 0.763 469 G HN 0.517 nan 8.290 nan 0.000 0.561 470 S N 0.129 115.752 115.700 -0.128 0.000 2.387 470 S HA -0.077 4.394 4.470 0.002 0.000 0.226 470 S C 2.556 177.120 174.600 -0.059 0.000 1.026 470 S CA 1.609 59.783 58.200 -0.043 0.000 0.972 470 S CB -0.345 62.887 63.200 0.054 0.000 0.814 470 S HN 0.513 nan 8.310 nan 0.000 0.477 471 T N 3.325 117.823 114.554 -0.093 0.000 2.614 471 T HA 0.002 4.353 4.350 0.002 0.000 0.263 471 T C 1.802 176.477 174.700 -0.042 0.000 1.055 471 T CA 1.279 63.350 62.100 -0.048 0.000 1.162 471 T CB -0.600 68.250 68.868 -0.029 0.000 0.863 471 T HN 0.309 nan 8.240 nan 0.000 0.414 472 I N 1.934 122.463 120.570 -0.068 0.000 2.143 472 I HA -0.296 3.875 4.170 0.002 0.000 0.245 472 I C 3.023 179.124 176.117 -0.027 0.000 1.068 472 I CA 1.514 62.792 61.300 -0.037 0.000 1.326 472 I CB -0.839 37.132 38.000 -0.049 0.000 1.028 472 I HN 0.237 nan 8.210 nan 0.000 0.412 473 A N 0.213 122.997 122.820 -0.059 0.000 1.865 473 A HA -0.267 4.054 4.320 0.002 0.000 0.217 473 A C 2.527 180.093 177.584 -0.029 0.000 1.191 473 A CA 2.107 54.105 52.037 -0.064 0.000 0.623 473 A CB -1.351 17.570 19.000 -0.132 0.000 0.826 473 A HN 0.560 nan 8.150 nan 0.000 0.444 474 C N -0.892 118.395 119.300 -0.021 0.000 2.398 474 C HA -0.181 4.281 4.460 0.002 0.000 0.276 474 C C 2.970 177.964 174.990 0.008 0.000 1.222 474 C CA 1.540 60.557 59.018 -0.001 0.000 1.746 474 C CB -1.105 26.638 27.740 0.004 0.000 2.039 474 C HN 0.590 nan 8.230 nan 0.000 0.470 475 M N 0.405 120.013 119.600 0.014 0.000 2.091 475 M HA -0.097 4.385 4.480 0.002 0.000 0.259 475 M C 2.077 178.399 176.300 0.037 0.000 1.076 475 M CA 1.851 57.168 55.300 0.028 0.000 1.111 475 M CB -1.556 31.068 32.600 0.040 0.000 1.291 475 M HN 0.327 nan 8.290 nan 0.000 0.417 476 I N 0.191 120.787 120.570 0.044 0.000 2.185 476 I HA -0.275 3.896 4.170 0.002 0.000 0.246 476 I C 2.576 178.731 176.117 0.063 0.000 1.088 476 I CA 1.514 62.850 61.300 0.060 0.000 1.347 476 I CB -1.256 36.782 38.000 0.063 0.000 1.041 476 I HN 0.410 nan 8.210 nan 0.000 0.415 477 G N 0.647 109.477 108.800 0.049 0.000 2.476 477 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 477 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 477 G C 1.612 176.565 174.900 0.089 0.000 1.164 477 G CA 0.983 46.125 45.100 0.071 0.000 0.768 477 G HN 0.530 nan 8.290 nan 0.000 0.560 478 G N -0.743 108.064 108.800 0.011 0.000 2.920 478 G HA2 0.136 4.097 3.960 0.002 0.000 0.208 478 G HA3 0.136 4.097 3.960 0.002 0.000 0.208 478 G C 0.782 175.648 174.900 -0.057 0.000 1.159 478 G CA -0.203 44.833 45.100 -0.107 0.000 0.784 478 G HN 0.292 nan 8.290 nan 0.000 0.535 479 Q N 1.164 120.992 119.800 0.046 0.000 2.286 479 Q HA 0.126 4.468 4.340 0.002 0.000 0.290 479 Q C -2.188 173.892 176.000 0.134 0.000 1.049 479 Q CA -0.781 55.065 55.803 0.072 0.000 0.923 479 Q CB 1.165 29.949 28.738 0.076 0.000 1.183 479 Q HN 0.201 nan 8.270 nan 0.000 0.383 480 P HA 0.135 nan 4.420 nan 0.000 0.278 480 P C 0.699 178.051 177.300 0.088 0.000 1.258 480 P CA -0.354 62.835 63.100 0.148 0.000 0.811 480 P CB 0.752 32.516 31.700 0.106 0.000 1.063 481 S N 0.377 116.117 115.700 0.067 0.000 2.461 481 S HA -0.256 4.215 4.470 0.002 0.000 0.266 481 S C 0.504 175.117 174.600 0.023 0.000 1.138 481 S CA 2.072 60.289 58.200 0.028 0.000 1.146 481 S CB -0.850 62.361 63.200 0.018 0.000 1.042 481 S HN 0.606 nan 8.310 nan 0.000 0.448 482 E N 0.423 120.642 120.200 0.032 0.000 2.674 482 E HA 0.537 4.888 4.350 0.002 0.000 0.240 482 E C 0.271 176.895 176.600 0.039 0.000 1.213 482 E CA 0.056 56.472 56.400 0.028 0.000 1.357 482 E CB 0.483 30.198 29.700 0.025 0.000 1.467 482 E HN 0.386 nan 8.360 nan 0.000 0.448 483 G N 0.736 109.562 108.800 0.044 0.000 3.175 483 G HA2 0.454 4.415 3.960 0.002 0.000 0.153 483 G HA3 0.454 4.415 3.960 0.002 0.000 0.153 483 G C -0.860 174.078 174.900 0.062 0.000 1.216 483 G CA -0.865 44.271 45.100 0.060 0.000 0.943 483 G HN 0.307 nan 8.290 nan 0.000 0.611 484 N N -1.428 117.318 118.700 0.077 0.000 2.578 484 N HA 0.188 4.929 4.740 0.002 0.000 0.282 484 N C 0.527 176.077 175.510 0.067 0.000 1.119 484 N CA -0.572 52.508 53.050 0.051 0.000 0.948 484 N CB 1.618 40.114 38.487 0.014 0.000 1.546 484 N HN 0.301 nan 8.380 nan 0.000 0.525 485 L N 3.767 125.029 121.223 0.065 0.000 1.978 485 L HA -0.068 4.273 4.340 0.002 0.000 0.218 485 L C 1.696 178.676 176.870 0.184 0.000 1.075 485 L CA 1.993 56.899 54.840 0.111 0.000 0.767 485 L CB -0.918 41.205 42.059 0.106 0.000 0.890 485 L HN 0.776 nan 8.230 nan 0.000 0.434 486 F N -0.180 119.744 119.950 -0.043 0.000 2.154 486 F HA -0.270 4.258 4.527 0.002 0.000 0.301 486 F C 2.619 178.423 175.800 0.007 0.000 1.087 486 F CA 2.031 60.003 58.000 -0.047 0.000 1.274 486 F CB -0.710 38.214 39.000 -0.127 0.000 1.009 486 F HN 0.353 nan 8.300 nan 0.000 0.485 487 H N -0.428 118.644 119.070 0.004 0.000 2.333 487 H HA 0.112 4.669 4.556 0.002 0.000 0.302 487 H C 2.422 177.725 175.328 -0.041 0.000 1.075 487 H CA 1.174 57.149 56.048 -0.122 0.000 1.348 487 H CB -1.112 28.614 29.762 -0.060 0.000 1.393 487 H HN 0.265 nan 8.280 nan 0.000 0.509 488 A N 0.884 123.796 122.820 0.153 0.000 1.884 488 A HA -0.197 4.125 4.320 0.002 0.000 0.219 488 A C 2.850 180.489 177.584 0.092 0.000 1.197 488 A CA 2.340 54.441 52.037 0.107 0.000 0.637 488 A CB -1.121 17.938 19.000 0.098 0.000 0.827 488 A HN 0.218 nan 8.150 nan 0.000 0.450 489 V N -0.432 119.550 119.914 0.113 0.000 2.233 489 V HA -0.279 3.842 4.120 0.002 0.000 0.247 489 V C 2.606 178.747 176.094 0.078 0.000 1.050 489 V CA 2.197 64.563 62.300 0.110 0.000 1.010 489 V CB -0.883 31.049 31.823 0.182 0.000 0.637 489 V HN 0.399 nan 8.190 nan 0.000 0.444 490 V N 0.231 120.166 119.914 0.035 0.000 2.392 490 V HA -0.298 3.823 4.120 0.002 0.000 0.249 490 V C 2.692 178.809 176.094 0.039 0.000 1.059 490 V CA 1.976 64.271 62.300 -0.010 0.000 1.051 490 V CB -1.326 30.392 31.823 -0.174 0.000 0.658 490 V HN 0.581 nan 8.190 nan 0.000 0.455 491 A N 0.746 123.599 122.820 0.055 0.000 1.873 491 A HA -0.200 4.121 4.320 0.002 0.000 0.218 491 A C 2.475 180.128 177.584 0.115 0.000 1.193 491 A CA 2.363 54.463 52.037 0.105 0.000 0.629 491 A CB -1.461 17.595 19.000 0.094 0.000 0.826 491 A HN 0.537 nan 8.150 nan 0.000 0.447 492 G N -0.680 108.167 108.800 0.077 0.000 2.446 492 G HA2 -0.174 3.788 3.960 0.002 0.000 0.217 492 G HA3 -0.174 3.788 3.960 0.002 0.000 0.217 492 G C 1.529 176.463 174.900 0.057 0.000 1.168 492 G CA 1.457 46.590 45.100 0.055 0.000 0.771 492 G HN 0.388 nan 8.290 nan 0.000 0.551 493 V N 1.092 121.038 119.914 0.055 0.000 2.332 493 V HA -0.236 3.886 4.120 0.002 0.000 0.248 493 V C 2.922 179.069 176.094 0.089 0.000 1.055 493 V CA 2.095 64.433 62.300 0.062 0.000 1.038 493 V CB -0.412 31.446 31.823 0.060 0.000 0.651 493 V HN 0.372 nan 8.190 nan 0.000 0.450 494 M N -1.083 118.568 119.600 0.086 0.000 2.081 494 M HA -0.110 4.371 4.480 0.002 0.000 0.261 494 M C 2.338 178.609 176.300 -0.048 0.000 1.075 494 M CA 1.681 57.031 55.300 0.083 0.000 1.133 494 M CB -0.648 32.061 32.600 0.182 0.000 1.330 494 M HN 0.277 nan 8.290 nan 0.000 0.414 495 L N -0.405 120.765 121.223 -0.089 0.000 2.034 495 L HA -0.323 4.018 4.340 0.002 0.000 0.217 495 L C 2.571 179.283 176.870 -0.264 0.000 1.077 495 L CA 2.103 56.711 54.840 -0.386 0.000 0.769 495 L CB -0.520 41.457 42.059 -0.137 0.000 0.890 495 L HN 0.251 nan 8.230 nan 0.000 0.435 496 Y N 0.732 120.919 120.300 -0.188 0.000 2.117 496 Y HA -0.325 4.226 4.550 0.002 0.000 0.277 496 Y C 2.729 178.548 175.900 -0.134 0.000 1.104 496 Y CA 2.211 60.224 58.100 -0.144 0.000 1.089 496 Y CB -0.393 38.012 38.460 -0.092 0.000 0.999 496 Y HN 0.001 nan 8.280 nan 0.000 0.480 497 K N 0.537 120.984 120.400 0.078 0.000 2.242 497 K HA -0.257 4.064 4.320 0.002 0.000 0.206 497 K C 1.914 178.435 176.600 -0.132 0.000 1.045 497 K CA 1.505 57.780 56.287 -0.020 0.000 0.930 497 K CB -0.607 31.918 32.500 0.042 0.000 0.726 497 K HN 0.491 nan 8.250 nan 0.000 0.462 498 A N 0.160 122.858 122.820 -0.202 0.000 1.854 498 A HA 0.067 4.388 4.320 0.002 0.000 0.214 498 A C 2.305 179.694 177.584 -0.324 0.000 1.192 498 A CA 1.489 53.352 52.037 -0.289 0.000 0.611 498 A CB -1.029 17.648 19.000 -0.539 0.000 0.832 498 A HN 0.375 nan 8.150 nan 0.000 0.442 499 A N -0.573 122.012 122.820 -0.393 0.000 2.186 499 A HA 0.147 4.468 4.320 0.002 0.000 0.219 499 A C 2.108 179.543 177.584 -0.247 0.000 1.159 499 A CA 1.718 53.562 52.037 -0.321 0.000 0.680 499 A CB -0.991 17.814 19.000 -0.323 0.000 0.787 499 A HN 0.701 nan 8.150 nan 0.000 0.467 500 G N -0.990 107.661 108.800 -0.250 0.000 2.494 500 G HA2 0.135 4.096 3.960 0.002 0.000 0.216 500 G HA3 0.135 4.096 3.960 0.002 0.000 0.216 500 G C 1.666 176.562 174.900 -0.007 0.000 1.140 500 G CA 1.335 46.369 45.100 -0.110 0.000 0.801 500 G HN 0.741 nan 8.290 nan 0.000 0.536 501 K N 1.515 121.875 120.400 -0.067 0.000 1.973 501 K HA 0.096 4.417 4.320 0.002 0.000 0.212 501 K C 2.266 178.854 176.600 -0.021 0.000 1.047 501 K CA 1.260 57.519 56.287 -0.046 0.000 0.937 501 K CB -1.021 31.447 32.500 -0.054 0.000 0.721 501 K HN 0.307 nan 8.250 nan 0.000 0.440 502 I N 1.001 121.544 120.570 -0.045 0.000 2.143 502 I HA -0.339 3.832 4.170 0.002 0.000 0.245 502 I C 2.910 179.031 176.117 0.007 0.000 1.068 502 I CA 1.810 63.093 61.300 -0.030 0.000 1.326 502 I CB -0.533 37.431 38.000 -0.061 0.000 1.028 502 I HN 0.449 nan 8.210 nan 0.000 0.412 503 A N -0.378 122.462 122.820 0.034 0.000 2.067 503 A HA -0.138 4.184 4.320 0.002 0.000 0.217 503 A C 2.401 180.140 177.584 0.258 0.000 1.156 503 A CA 1.488 53.594 52.037 0.116 0.000 0.683 503 A CB -0.475 18.524 19.000 -0.002 0.000 0.808 503 A HN 0.418 nan 8.150 nan 0.000 0.455 504 S N -0.565 115.239 115.700 0.174 0.000 2.507 504 S HA -0.111 4.360 4.470 0.002 0.000 0.235 504 S C 1.539 176.136 174.600 -0.004 0.000 0.988 504 S CA 1.448 59.654 58.200 0.009 0.000 0.944 504 S CB -0.258 62.890 63.200 -0.087 0.000 0.762 504 S HN 0.684 nan 8.310 nan 0.000 0.526 505 E N -0.066 120.146 120.200 0.020 0.000 2.290 505 E HA 0.134 4.485 4.350 0.002 0.000 0.197 505 E C 0.985 177.593 176.600 0.013 0.000 0.948 505 E CA 0.299 56.701 56.400 0.003 0.000 0.895 505 E CB 0.227 29.926 29.700 -0.002 0.000 0.865 505 E HN 0.435 nan 8.360 nan 0.000 0.486 506 K N 1.094 121.511 120.400 0.029 0.000 2.577 506 K HA 0.144 4.466 4.320 0.002 0.000 0.210 506 K C 0.011 176.632 176.600 0.035 0.000 1.048 506 K CA -0.216 56.084 56.287 0.022 0.000 1.188 506 K CB 0.115 32.622 32.500 0.012 0.000 0.910 506 K HN 0.116 nan 8.250 nan 0.000 0.483 507 C N -1.046 118.284 119.300 0.050 0.000 2.493 507 C HA 0.479 4.940 4.460 0.002 0.000 0.326 507 C C 0.424 175.430 174.990 0.026 0.000 1.200 507 C CA -0.951 58.107 59.018 0.067 0.000 1.739 507 C CB 0.969 28.801 27.740 0.153 0.000 2.300 507 C HN 0.317 nan 8.230 nan 0.000 0.500 508 N N 1.196 119.909 118.700 0.021 0.000 2.275 508 N HA 0.443 5.184 4.740 0.002 0.000 0.236 508 N C 0.458 175.968 175.510 0.000 0.000 1.154 508 N CA 0.879 53.931 53.050 0.003 0.000 0.866 508 N CB 1.160 39.646 38.487 -0.002 0.000 1.093 508 N HN 1.258 nan 8.380 nan 0.000 0.515 509 G N -0.366 108.440 108.800 0.011 0.000 2.346 509 G HA2 -0.129 3.832 3.960 0.002 0.000 0.294 509 G HA3 -0.129 3.832 3.960 0.002 0.000 0.294 509 G C 0.170 175.101 174.900 0.050 0.000 1.294 509 G CA -0.397 44.707 45.100 0.006 0.000 0.962 509 G HN -0.017 nan 8.290 nan 0.000 0.508 510 S N -0.253 115.467 115.700 0.033 0.000 2.383 510 S HA 0.020 4.492 4.470 0.002 0.000 0.227 510 S C 2.525 177.157 174.600 0.053 0.000 1.026 510 S CA 2.288 60.531 58.200 0.071 0.000 0.981 510 S CB -0.544 62.669 63.200 0.021 0.000 0.818 510 S HN 1.486 nan 8.310 nan 0.000 0.472 511 G N 1.920 110.722 108.800 0.004 0.000 2.433 511 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 511 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 511 G C 1.714 176.588 174.900 -0.042 0.000 1.186 511 G CA 1.364 46.443 45.100 -0.035 0.000 0.779 511 G HN 0.656 nan 8.290 nan 0.000 0.543 512 S N 0.238 115.933 115.700 -0.009 0.000 2.387 512 S HA -0.060 4.411 4.470 0.002 0.000 0.226 512 S C 2.152 176.748 174.600 -0.007 0.000 1.026 512 S CA 1.250 59.441 58.200 -0.015 0.000 0.972 512 S CB -0.525 62.676 63.200 0.001 0.000 0.814 512 S HN 0.328 nan 8.310 nan 0.000 0.477 513 F N 2.305 122.211 119.950 -0.074 0.000 2.192 513 F HA -0.084 4.444 4.527 0.002 0.000 0.301 513 F C 2.477 178.227 175.800 -0.083 0.000 1.079 513 F CA 1.895 59.850 58.000 -0.075 0.000 1.303 513 F CB -0.575 38.380 39.000 -0.076 0.000 1.024 513 F HN 0.323 nan 8.300 nan 0.000 0.494 514 Q N -0.460 119.114 119.800 -0.377 0.000 2.089 514 Q HA -0.110 4.232 4.340 0.002 0.000 0.195 514 Q C 2.415 178.219 176.000 -0.327 0.000 0.963 514 Q CA 1.319 56.818 55.803 -0.507 0.000 0.834 514 Q CB -0.378 28.079 28.738 -0.469 0.000 0.906 514 Q HN 0.350 nan 8.270 nan 0.000 0.452 515 V N 1.260 121.048 119.914 -0.211 0.000 2.568 515 V HA -0.220 3.901 4.120 0.002 0.000 0.253 515 V C 1.725 177.746 176.094 -0.120 0.000 1.072 515 V CA 1.851 64.076 62.300 -0.126 0.000 1.084 515 V CB -0.215 31.553 31.823 -0.090 0.000 0.676 515 V HN 0.352 nan 8.190 nan 0.000 0.469 516 E N -0.332 119.771 120.200 -0.162 0.000 2.158 516 E HA -0.081 4.270 4.350 0.002 0.000 0.191 516 E C 2.034 178.525 176.600 -0.182 0.000 0.982 516 E CA 1.116 57.433 56.400 -0.137 0.000 0.823 516 E CB -0.233 29.412 29.700 -0.092 0.000 0.766 516 E HN 0.636 nan 8.360 nan 0.000 0.468 517 L N 0.760 121.790 121.223 -0.323 0.000 2.017 517 L HA -0.163 4.178 4.340 0.002 0.000 0.208 517 L C 2.323 179.107 176.870 -0.142 0.000 1.073 517 L CA 1.109 55.761 54.840 -0.312 0.000 0.745 517 L CB -0.196 41.577 42.059 -0.476 0.000 0.894 517 L HN 0.063 nan 8.230 nan 0.000 0.432 518 I N -0.278 120.262 120.570 -0.051 0.000 2.335 518 I HA -0.323 3.849 4.170 0.002 0.000 0.251 518 I C 1.899 178.019 176.117 0.004 0.000 1.129 518 I CA 1.182 62.487 61.300 0.009 0.000 1.402 518 I CB -0.459 37.581 38.000 0.065 0.000 1.069 518 I HN 0.336 nan 8.210 nan 0.000 0.424 519 D N 0.862 121.246 120.400 -0.028 0.000 2.103 519 D HA -0.074 4.568 4.640 0.002 0.000 0.199 519 D C 2.326 178.643 176.300 0.029 0.000 0.978 519 D CA 1.490 55.488 54.000 -0.004 0.000 0.829 519 D CB -0.191 40.586 40.800 -0.039 0.000 0.981 519 D HN 0.288 nan 8.370 nan 0.000 0.464 520 A N 0.748 123.547 122.820 -0.035 0.000 1.908 520 A HA -0.159 4.162 4.320 0.002 0.000 0.218 520 A C 2.371 179.918 177.584 -0.062 0.000 1.181 520 A CA 1.089 53.091 52.037 -0.058 0.000 0.627 520 A CB -0.883 18.045 19.000 -0.120 0.000 0.818 520 A HN 0.245 nan 8.150 nan 0.000 0.445 521 L N -2.310 118.872 121.223 -0.068 0.000 2.131 521 L HA -0.200 4.142 4.340 0.002 0.000 0.210 521 L C 2.545 179.420 176.870 0.008 0.000 1.092 521 L CA 1.695 56.498 54.840 -0.062 0.000 0.759 521 L CB -0.637 41.392 42.059 -0.051 0.000 0.903 521 L HN 0.601 nan 8.230 nan 0.000 0.435 522 Y N 1.093 121.367 120.300 -0.044 0.000 2.070 522 Y HA -0.269 4.282 4.550 0.002 0.000 0.279 522 Y C 2.879 178.777 175.900 -0.002 0.000 1.134 522 Y CA 1.635 59.724 58.100 -0.018 0.000 1.113 522 Y CB -0.138 38.312 38.460 -0.017 0.000 0.981 522 Y HN -0.058 nan 8.280 nan 0.000 0.487 523 R N -0.522 120.099 120.500 0.202 0.000 2.080 523 R HA -0.203 4.139 4.340 0.002 0.000 0.236 523 R C 2.077 178.405 176.300 0.046 0.000 1.137 523 R CA 1.655 57.829 56.100 0.123 0.000 0.943 523 R CB -0.870 29.510 30.300 0.133 0.000 0.846 523 R HN 0.294 nan 8.270 nan 0.000 0.431 524 L N 0.739 121.984 121.223 0.036 0.000 2.089 524 L HA -0.218 4.123 4.340 0.002 0.000 0.213 524 L C 2.613 179.605 176.870 0.202 0.000 1.079 524 L CA 2.355 57.259 54.840 0.106 0.000 0.758 524 L CB -1.069 40.908 42.059 -0.136 0.000 0.891 524 L HN 0.446 nan 8.230 nan 0.000 0.433 525 T N -5.492 109.096 114.554 0.057 0.000 3.051 525 T HA -0.020 4.331 4.350 0.002 0.000 0.255 525 T C 2.082 176.753 174.700 -0.048 0.000 1.085 525 T CA 0.085 62.211 62.100 0.043 0.000 1.109 525 T CB 0.094 68.952 68.868 -0.016 0.000 0.921 525 T HN -0.002 nan 8.240 nan 0.000 0.488 526 R N 2.518 122.936 120.500 -0.136 0.000 2.073 526 R HA 0.100 4.441 4.340 0.002 0.000 0.229 526 R C 1.432 177.705 176.300 -0.043 0.000 1.120 526 R CA 1.228 57.238 56.100 -0.150 0.000 0.967 526 R CB -0.408 29.738 30.300 -0.257 0.000 0.862 526 R HN 0.820 nan 8.270 nan 0.000 0.436 527 E N 1.147 121.352 120.200 0.007 0.000 1.979 527 E HA 0.035 4.386 4.350 0.002 0.000 0.285 527 E C -0.601 176.027 176.600 0.046 0.000 1.188 527 E CA -0.320 56.098 56.400 0.030 0.000 1.214 527 E CB -0.372 29.358 29.700 0.051 0.000 1.210 527 E HN -0.060 nan 8.360 nan 0.000 0.477 528 N N 2.803 121.510 118.700 0.011 0.000 2.526 528 N HA -0.091 4.651 4.740 0.002 0.000 0.302 528 N C -0.907 174.548 175.510 -0.093 0.000 1.232 528 N CA 0.476 53.523 53.050 -0.005 0.000 1.127 528 N CB -0.054 38.418 38.487 -0.025 0.000 1.476 528 N HN 0.507 nan 8.380 nan 0.000 0.498 529 T N 0.391 114.857 114.554 -0.147 0.000 3.428 529 T HA 0.354 4.705 4.350 0.002 0.000 0.301 529 T C -2.126 172.250 174.700 -0.540 0.000 1.323 529 T CA -1.374 60.576 62.100 -0.251 0.000 1.647 529 T CB 1.247 70.043 68.868 -0.120 0.000 0.871 529 T HN -0.003 nan 8.240 nan 0.000 0.627 530 P HA 0.014 nan 4.420 nan 0.000 0.220 530 P C 2.028 178.858 177.300 -0.784 0.000 1.144 530 P CA 1.076 63.268 63.100 -1.513 0.000 0.800 530 P CB -0.096 30.957 31.700 -1.079 0.000 0.772 531 V N -0.109 119.550 119.914 -0.425 0.000 2.720 531 V HA -0.260 3.861 4.120 0.002 0.000 0.256 531 V C 2.443 178.464 176.094 -0.122 0.000 1.082 531 V CA 2.875 65.048 62.300 -0.213 0.000 1.101 531 V CB -1.925 29.809 31.823 -0.147 0.000 0.693 531 V HN 0.301 nan 8.190 nan 0.000 0.479 532 T N -4.210 110.266 114.554 -0.130 0.000 3.043 532 T HA -0.038 4.314 4.350 0.002 0.000 0.263 532 T C 0.785 175.590 174.700 0.175 0.000 1.094 532 T CA -0.036 62.078 62.100 0.022 0.000 1.127 532 T CB -0.337 68.564 68.868 0.055 0.000 0.905 532 T HN 0.523 nan 8.240 nan 0.000 0.490 533 W N 1.280 122.573 121.300 -0.012 0.000 1.918 533 W HA 0.553 5.214 4.660 0.002 0.000 0.355 533 W C 1.789 178.303 176.519 -0.009 0.000 1.368 533 W CA -0.617 56.721 57.345 -0.011 0.000 1.412 533 W CB -0.341 29.112 29.460 -0.013 0.000 1.309 533 W HN 0.241 nan 8.180 nan 0.000 0.667 534 A N 0.421 123.376 122.820 0.225 0.000 2.108 534 A HA 0.190 4.511 4.320 0.002 0.000 0.206 534 A C -1.580 176.053 177.584 0.083 0.000 1.212 534 A CA 0.254 52.353 52.037 0.103 0.000 0.843 534 A CB -1.660 17.362 19.000 0.036 0.000 0.902 534 A HN 0.370 nan 8.150 nan 0.000 0.477 535 P HA 0.500 nan 4.420 nan 0.000 0.286 535 P C -0.746 176.607 177.300 0.089 0.000 1.261 535 P CA -0.149 62.994 63.100 0.072 0.000 0.821 535 P CB 1.099 32.835 31.700 0.059 0.000 1.013 536 K N 2.629 123.075 120.400 0.077 0.000 2.263 536 K HA 0.324 4.645 4.320 0.002 0.000 0.282 536 K C -0.401 176.262 176.600 0.106 0.000 1.089 536 K CA -0.614 55.727 56.287 0.090 0.000 0.907 536 K CB -0.286 32.271 32.500 0.096 0.000 1.148 536 K HN 0.582 nan 8.250 nan 0.000 0.470 537 L N 2.861 124.135 121.223 0.086 0.000 2.312 537 L HA 0.700 5.041 4.340 0.002 0.000 0.281 537 L C 0.545 177.452 176.870 0.062 0.000 1.070 537 L CA 0.559 55.442 54.840 0.072 0.000 0.805 537 L CB 1.627 43.709 42.059 0.038 0.000 1.174 537 L HN 0.930 nan 8.230 nan 0.000 0.434 538 T N 0.346 114.934 114.554 0.058 0.000 2.618 538 T HA 0.499 4.850 4.350 0.002 0.000 0.286 538 T C -0.592 174.093 174.700 -0.025 0.000 1.027 538 T CA -0.776 61.362 62.100 0.064 0.000 1.063 538 T CB 0.809 69.750 68.868 0.121 0.000 1.440 538 T HN 0.556 nan 8.240 nan 0.000 0.505 539 H N 0.523 119.638 119.070 0.075 0.000 2.457 539 H HA 0.620 5.177 4.556 0.002 0.000 0.335 539 H C 0.778 176.129 175.328 0.038 0.000 1.115 539 H CA -0.074 56.014 56.048 0.067 0.000 1.219 539 H CB 1.457 31.249 29.762 0.051 0.000 1.471 539 H HN 1.120 nan 8.280 nan 0.000 0.491 540 T N 0.000 114.627 114.554 0.121 0.000 3.816 540 T HA 0.000 4.351 4.350 0.002 0.000 0.228 540 T CA 0.000 62.102 62.100 0.004 0.000 1.349 540 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658