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 3nl6_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGPDMVI GWSVGFPEEV DELSKMGPDX VDYIGVGTLX PTLTKKXXXX DATA SEQUENCE APMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL STKNSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP XXXSATETRL DATA SEQUENCE LLNNKLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLXKGTNXTS VEDIPCVAVE DATA SEQUENCE AGPIEIMGDI TASGCSLGST 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 0.000 176.423 176.600 -0.294 0.000 0.988 2 K CA 0.000 56.192 56.287 -0.159 0.000 0.838 2 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 3 F N 3.160 123.111 119.950 0.002 0.000 2.444 3 F HA 0.544 5.076 4.527 0.008 0.000 0.342 3 F C 0.231 176.133 175.800 0.171 0.000 1.121 3 F CA -0.721 57.284 58.000 0.008 0.000 0.997 3 F CB 1.979 40.891 39.000 -0.146 0.000 1.130 3 F HN 0.189 nan 8.300 nan 0.000 0.454 4 S N 2.784 118.691 115.700 0.346 0.000 2.584 4 S HA 0.254 4.729 4.470 0.008 0.000 0.273 4 S C 1.066 175.893 174.600 0.378 0.000 1.311 4 S CA -0.831 57.535 58.200 0.278 0.000 1.034 4 S CB 1.258 64.562 63.200 0.173 0.000 0.939 4 S HN 0.711 nan 8.310 nan 0.000 0.513 5 K N 0.988 121.525 120.400 0.228 0.000 2.228 5 K HA -0.185 4.140 4.320 0.008 0.000 0.205 5 K C 1.231 177.960 176.600 0.216 0.000 1.045 5 K CA 1.915 58.269 56.287 0.112 0.000 0.931 5 K CB -0.227 32.291 32.500 0.030 0.000 0.727 5 K HN 0.681 nan 8.250 nan 0.000 0.458 6 E N 0.360 120.693 120.200 0.221 0.000 2.435 6 E HA -0.053 4.302 4.350 0.008 0.000 0.195 6 E C 1.262 177.989 176.600 0.212 0.000 1.029 6 E CA 0.505 57.023 56.400 0.197 0.000 0.865 6 E CB 0.134 29.920 29.700 0.143 0.000 0.833 6 E HN 0.278 nan 8.360 nan 0.000 0.510 7 Q N -0.385 119.573 119.800 0.264 0.000 2.403 7 Q HA 0.099 4.444 4.340 0.008 0.000 0.203 7 Q C -0.439 175.565 176.000 0.007 0.000 0.932 7 Q CA -0.097 55.801 55.803 0.159 0.000 0.945 7 Q CB 0.196 29.064 28.738 0.216 0.000 1.045 7 Q HN 0.226 nan 8.270 nan 0.000 0.511 8 F N 2.070 121.932 119.950 -0.146 0.000 2.466 8 F HA 0.036 4.567 4.527 0.008 0.000 0.363 8 F C 0.564 176.136 175.800 -0.379 0.000 1.109 8 F CA -0.885 56.880 58.000 -0.390 0.000 1.161 8 F CB 0.306 39.019 39.000 -0.479 0.000 1.117 8 F HN -0.122 nan 8.300 nan 0.000 0.539 9 D N 3.292 123.508 120.400 -0.305 0.000 2.295 9 D HA 0.046 4.691 4.640 0.008 0.000 0.248 9 D C -0.062 176.048 176.300 -0.316 0.000 1.154 9 D CA -0.079 53.809 54.000 -0.187 0.000 0.857 9 D CB 0.493 41.202 40.800 -0.151 0.000 1.117 9 D HN 0.442 nan 8.370 nan 0.000 0.468 10 Y N 2.073 122.314 120.300 -0.098 0.000 2.457 10 Y HA 0.067 4.622 4.550 0.008 0.000 0.263 10 Y C 2.334 178.192 175.900 -0.071 0.000 1.164 10 Y CA -0.218 57.795 58.100 -0.145 0.000 1.274 10 Y CB 0.218 38.585 38.460 -0.154 0.000 1.097 10 Y HN 0.327 nan 8.280 nan 0.000 0.523 11 S N 0.742 116.476 115.700 0.055 0.000 2.452 11 S HA -0.245 4.229 4.470 0.008 0.000 0.253 11 S C 0.531 175.160 174.600 0.049 0.000 1.061 11 S CA 1.506 59.733 58.200 0.046 0.000 1.273 11 S CB -0.611 62.596 63.200 0.012 0.000 1.191 11 S HN 0.260 nan 8.310 nan 0.000 0.430 12 L N 1.128 122.368 121.223 0.028 0.000 2.324 12 L HA 0.461 4.805 4.340 0.008 0.000 0.274 12 L C -1.437 175.482 176.870 0.080 0.000 1.012 12 L CA -0.628 54.234 54.840 0.037 0.000 0.859 12 L CB 0.924 42.985 42.059 0.004 0.000 1.224 12 L HN 0.314 nan 8.230 nan 0.000 0.429 13 Y N 5.951 126.216 120.300 -0.058 0.000 2.417 13 Y HA 0.505 5.059 4.550 0.008 0.000 0.336 13 Y C -1.171 174.687 175.900 -0.069 0.000 0.961 13 Y CA -1.547 56.511 58.100 -0.070 0.000 1.215 13 Y CB 1.322 39.754 38.460 -0.047 0.000 1.120 13 Y HN 0.623 nan 8.280 nan 0.000 0.499 14 L N 7.128 128.398 121.223 0.079 0.000 2.290 14 L HA 0.579 4.923 4.340 0.008 0.000 0.284 14 L C -1.231 175.537 176.870 -0.171 0.000 1.078 14 L CA -0.218 54.576 54.840 -0.077 0.000 0.815 14 L CB 1.018 43.054 42.059 -0.038 0.000 1.162 14 L HN 0.405 nan 8.230 nan 0.000 0.435 15 V N 4.474 124.244 119.914 -0.239 0.000 2.409 15 V HA 0.447 4.572 4.120 0.008 0.000 0.291 15 V C 0.244 176.260 176.094 -0.130 0.000 1.020 15 V CA -0.359 61.800 62.300 -0.235 0.000 0.848 15 V CB 1.949 33.563 31.823 -0.348 0.000 0.990 15 V HN 0.945 nan 8.190 nan 0.000 0.430 16 T N 0.920 115.427 114.554 -0.079 0.000 2.882 16 T HA 0.437 4.792 4.350 0.008 0.000 0.287 16 T C -0.542 174.124 174.700 -0.057 0.000 1.014 16 T CA -0.563 61.503 62.100 -0.056 0.000 1.049 16 T CB 1.609 70.456 68.868 -0.035 0.000 1.001 16 T HN 0.663 nan 8.240 nan 0.000 0.525 17 D N 0.710 121.082 120.400 -0.045 0.000 2.478 17 D HA 0.209 4.854 4.640 0.008 0.000 0.240 17 D C 0.524 176.809 176.300 -0.026 0.000 1.364 17 D CA -0.491 53.484 54.000 -0.041 0.000 0.987 17 D CB 2.158 42.935 40.800 -0.039 0.000 1.328 17 D HN 0.510 nan 8.370 nan 0.000 0.584 18 S N 1.640 117.326 115.700 -0.023 0.000 2.447 18 S HA 0.006 4.481 4.470 0.008 0.000 0.233 18 S C 1.457 176.057 174.600 0.001 0.000 1.006 18 S CA 1.179 59.384 58.200 0.007 0.000 0.957 18 S CB 0.119 63.344 63.200 0.043 0.000 0.773 18 S HN 0.580 nan 8.310 nan 0.000 0.507 19 G N 0.825 109.616 108.800 -0.015 0.000 3.959 19 G HA2 0.436 4.401 3.960 0.008 0.000 0.298 19 G HA3 0.436 4.401 3.960 0.008 0.000 0.298 19 G C 0.312 175.203 174.900 -0.016 0.000 1.211 19 G CA -0.234 44.855 45.100 -0.019 0.000 1.001 19 G HN 0.539 nan 8.290 nan 0.000 0.561 20 M N -0.719 118.875 119.600 -0.011 0.000 2.215 20 M HA 0.430 4.914 4.480 0.008 0.000 0.391 20 M C -0.684 175.613 176.300 -0.006 0.000 0.914 20 M CA -0.093 55.200 55.300 -0.010 0.000 1.035 20 M CB 0.516 33.108 32.600 -0.012 0.000 1.944 20 M HN -0.097 nan 8.290 nan 0.000 0.656 21 I N 5.187 125.756 120.570 -0.002 0.000 2.618 21 I HA 0.166 4.340 4.170 0.008 0.000 0.284 21 I C -1.699 174.419 176.117 0.003 0.000 1.146 21 I CA -1.417 59.885 61.300 0.004 0.000 1.425 21 I CB 0.207 38.215 38.000 0.014 0.000 1.383 21 I HN 0.204 nan 8.210 nan 0.000 0.562 22 P HA 0.108 nan 4.420 nan 0.000 0.272 22 P C -0.507 176.796 177.300 0.005 0.000 1.223 22 P CA -0.337 62.764 63.100 0.001 0.000 0.784 22 P CB 0.593 32.294 31.700 0.001 0.000 0.923 23 E N 0.251 120.453 120.200 0.002 0.000 2.418 23 E HA 0.197 4.552 4.350 0.008 0.000 0.261 23 E C 0.982 177.586 176.600 0.007 0.000 1.070 23 E CA 0.601 57.003 56.400 0.004 0.000 0.931 23 E CB -0.112 29.588 29.700 0.000 0.000 0.954 23 E HN 0.806 nan 8.360 nan 0.000 0.439 24 G N 2.129 110.935 108.800 0.009 0.000 2.249 24 G HA2 -0.323 3.642 3.960 0.008 0.000 0.273 24 G HA3 -0.323 3.642 3.960 0.008 0.000 0.273 24 G C -0.110 174.801 174.900 0.018 0.000 1.036 24 G CA 0.922 46.029 45.100 0.012 0.000 0.824 24 G HN 0.378 nan 8.290 nan 0.000 0.504 25 K N -0.508 119.905 120.400 0.022 0.000 2.542 25 K HA 0.650 4.975 4.320 0.008 0.000 0.259 25 K C -0.095 176.529 176.600 0.040 0.000 0.932 25 K CA -0.192 56.113 56.287 0.030 0.000 0.820 25 K CB 1.914 34.427 32.500 0.022 0.000 1.345 25 K HN 0.309 nan 8.250 nan 0.000 0.432 26 T N -0.657 113.933 114.554 0.059 0.000 2.924 26 T HA 0.304 4.659 4.350 0.008 0.000 0.291 26 T C 0.701 175.454 174.700 0.088 0.000 1.045 26 T CA -0.950 61.197 62.100 0.079 0.000 1.015 26 T CB 1.371 70.298 68.868 0.099 0.000 1.103 26 T HN 0.382 nan 8.240 nan 0.000 0.496 27 L N 0.729 122.007 121.223 0.092 0.000 2.013 27 L HA -0.049 4.295 4.340 0.008 0.000 0.212 27 L C 2.281 179.202 176.870 0.084 0.000 1.073 27 L CA 1.903 56.786 54.840 0.072 0.000 0.753 27 L CB -1.170 40.931 42.059 0.070 0.000 0.890 27 L HN 0.857 nan 8.230 nan 0.000 0.432 28 Y N -0.167 120.137 120.300 0.007 0.000 2.193 28 Y HA -0.229 4.326 4.550 0.008 0.000 0.285 28 Y C 2.194 178.096 175.900 0.003 0.000 1.166 28 Y CA 1.935 60.037 58.100 0.004 0.000 1.181 28 Y CB -0.557 37.909 38.460 0.009 0.000 0.976 28 Y HN 0.262 nan 8.280 nan 0.000 0.520 29 G N -0.793 108.126 108.800 0.198 0.000 2.394 29 G HA2 -0.182 3.783 3.960 0.008 0.000 0.215 29 G HA3 -0.182 3.783 3.960 0.008 0.000 0.215 29 G C 1.409 176.322 174.900 0.021 0.000 1.165 29 G CA 0.643 45.817 45.100 0.123 0.000 0.784 29 G HN 0.325 nan 8.290 nan 0.000 0.535 30 Q N 0.230 120.034 119.800 0.006 0.000 2.083 30 Q HA 0.025 4.370 4.340 0.008 0.000 0.198 30 Q C 2.868 178.827 176.000 -0.068 0.000 0.969 30 Q CA 0.761 56.550 55.803 -0.023 0.000 0.838 30 Q CB -0.662 28.068 28.738 -0.013 0.000 0.900 30 Q HN 0.385 nan 8.270 nan 0.000 0.436 31 V N 1.458 121.314 119.914 -0.097 0.000 2.970 31 V HA -0.185 3.940 4.120 0.008 0.000 0.260 31 V C 2.167 178.126 176.094 -0.225 0.000 1.100 31 V CA 1.637 63.849 62.300 -0.147 0.000 1.122 31 V CB -0.394 31.340 31.823 -0.148 0.000 0.721 31 V HN 0.404 nan 8.190 nan 0.000 0.483 32 E N 0.426 120.479 120.200 -0.245 0.000 2.122 32 E HA -0.078 4.277 4.350 0.008 0.000 0.190 32 E C 2.256 178.749 176.600 -0.179 0.000 0.977 32 E CA 0.950 57.190 56.400 -0.267 0.000 0.820 32 E CB -0.130 29.430 29.700 -0.233 0.000 0.770 32 E HN 0.520 nan 8.360 nan 0.000 0.462 33 A N 1.236 123.993 122.820 -0.105 0.000 1.851 33 A HA -0.126 4.199 4.320 0.008 0.000 0.216 33 A C 2.442 179.971 177.584 -0.091 0.000 1.195 33 A CA 1.947 53.943 52.037 -0.069 0.000 0.622 33 A CB -1.651 17.325 19.000 -0.039 0.000 0.831 33 A HN 0.459 nan 8.150 nan 0.000 0.444 34 G N 0.073 108.813 108.800 -0.099 0.000 2.599 34 G HA2 -0.314 3.651 3.960 0.008 0.000 0.219 34 G HA3 -0.314 3.651 3.960 0.008 0.000 0.219 34 G C 1.499 176.315 174.900 -0.140 0.000 1.193 34 G CA 1.324 46.363 45.100 -0.101 0.000 0.778 34 G HN 0.473 nan 8.290 nan 0.000 0.589 35 L N 0.001 121.083 121.223 -0.234 0.000 2.261 35 L HA -0.123 4.222 4.340 0.008 0.000 0.216 35 L C 2.784 179.489 176.870 -0.274 0.000 1.114 35 L CA 1.076 55.703 54.840 -0.354 0.000 0.777 35 L CB -0.213 41.406 42.059 -0.734 0.000 0.910 35 L HN 0.372 nan 8.230 nan 0.000 0.440 36 Q N -1.019 118.679 119.800 -0.169 0.000 2.282 36 Q HA 0.089 4.434 4.340 0.008 0.000 0.206 36 Q C 0.720 176.707 176.000 -0.021 0.000 0.878 36 Q CA 0.038 55.816 55.803 -0.042 0.000 0.944 36 Q CB 0.507 29.245 28.738 0.001 0.000 1.100 36 Q HN 0.462 nan 8.270 nan 0.000 0.509 37 N N -1.049 117.626 118.700 -0.042 0.000 2.118 37 N HA 0.126 4.871 4.740 0.008 0.000 0.226 37 N C 0.354 175.849 175.510 -0.025 0.000 1.305 37 N CA 0.744 53.779 53.050 -0.025 0.000 0.890 37 N CB 2.175 40.648 38.487 -0.024 0.000 1.118 37 N HN 0.223 nan 8.380 nan 0.000 0.511 38 G N 0.790 109.567 108.800 -0.037 0.000 2.332 38 G HA2 -0.127 3.837 3.960 0.008 0.000 0.216 38 G HA3 -0.127 3.837 3.960 0.008 0.000 0.216 38 G C -0.699 174.177 174.900 -0.041 0.000 1.041 38 G CA -0.274 44.807 45.100 -0.031 0.000 0.836 38 G HN 0.128 nan 8.290 nan 0.000 0.530 39 V N 1.365 121.242 119.914 -0.062 0.000 2.567 39 V HA 0.776 4.900 4.120 0.008 0.000 0.289 39 V C 1.267 177.311 176.094 -0.084 0.000 1.049 39 V CA 1.119 63.382 62.300 -0.061 0.000 0.969 39 V CB 1.791 33.573 31.823 -0.069 0.000 0.995 39 V HN 0.811 nan 8.190 nan 0.000 0.471 40 T N 3.641 118.139 114.554 -0.093 0.000 3.016 40 T HA 0.382 4.736 4.350 0.008 0.000 0.271 40 T C -0.080 174.466 174.700 -0.257 0.000 0.968 40 T CA -0.087 61.917 62.100 -0.161 0.000 0.891 40 T CB 0.149 68.926 68.868 -0.152 0.000 1.149 40 T HN 0.397 nan 8.240 nan 0.000 0.524 41 L N 1.661 122.773 121.223 -0.185 0.000 2.526 41 L HA 0.676 5.021 4.340 0.008 0.000 0.263 41 L C -1.945 174.964 176.870 0.064 0.000 0.943 41 L CA -0.933 53.757 54.840 -0.250 0.000 0.859 41 L CB 2.446 44.134 42.059 -0.618 0.000 1.313 41 L HN -0.040 nan 8.230 nan 0.000 0.406 42 V N 3.701 123.661 119.914 0.076 0.000 2.656 42 V HA 0.467 4.592 4.120 0.008 0.000 0.307 42 V C -0.566 175.683 176.094 0.259 0.000 1.051 42 V CA -0.531 61.868 62.300 0.166 0.000 0.893 42 V CB 1.947 33.796 31.823 0.044 0.000 0.999 42 V HN 0.771 nan 8.190 nan 0.000 0.426 43 Q N 3.836 123.783 119.800 0.245 0.000 2.340 43 Q HA 0.619 4.964 4.340 0.008 0.000 0.268 43 Q C -1.555 174.508 176.000 0.106 0.000 1.031 43 Q CA -0.654 55.277 55.803 0.214 0.000 0.804 43 Q CB 2.099 30.953 28.738 0.194 0.000 1.286 43 Q HN 0.750 nan 8.270 nan 0.000 0.448 44 I N 3.767 124.425 120.570 0.147 0.000 2.331 44 I HA 0.408 4.583 4.170 0.008 0.000 0.292 44 I C -0.090 176.114 176.117 0.144 0.000 0.998 44 I CA -0.399 60.978 61.300 0.128 0.000 1.267 44 I CB 1.283 39.400 38.000 0.195 0.000 1.386 44 I HN 0.501 nan 8.210 nan 0.000 0.476 45 R N 5.493 126.003 120.500 0.017 0.000 2.513 45 R HA 0.394 4.739 4.340 0.008 0.000 0.301 45 R C -1.153 175.047 176.300 -0.167 0.000 0.968 45 R CA -0.449 55.647 56.100 -0.006 0.000 0.872 45 R CB 1.310 31.600 30.300 -0.016 0.000 1.177 45 R HN 0.482 nan 8.270 nan 0.000 0.444 46 E N 4.273 124.323 120.200 -0.249 0.000 3.284 46 E HA 0.085 4.440 4.350 0.008 0.000 0.277 46 E C -0.446 176.080 176.600 -0.123 0.000 1.218 46 E CA -0.424 55.744 56.400 -0.387 0.000 0.925 46 E CB 1.325 30.357 29.700 -1.113 0.000 1.409 46 E HN 0.477 nan 8.360 nan 0.000 0.388 47 K N 0.298 120.680 120.400 -0.029 0.000 2.519 47 K HA -0.057 4.268 4.320 0.008 0.000 0.196 47 K C 0.400 177.023 176.600 0.038 0.000 1.041 47 K CA 0.855 57.162 56.287 0.034 0.000 0.954 47 K CB 0.419 32.934 32.500 0.025 0.000 0.774 47 K HN 0.307 nan 8.250 nan 0.000 0.480 48 D N -1.289 119.118 120.400 0.012 0.000 2.218 48 D HA 0.083 4.728 4.640 0.008 0.000 0.307 48 D C 0.485 176.802 176.300 0.029 0.000 1.086 48 D CA -0.010 54.003 54.000 0.020 0.000 0.886 48 D CB 0.023 40.821 40.800 -0.002 0.000 1.645 48 D HN -0.017 nan 8.370 nan 0.000 0.523 49 A N 1.327 124.153 122.820 0.010 0.000 2.504 49 A HA 0.050 4.375 4.320 0.008 0.000 0.242 49 A C 0.167 177.838 177.584 0.145 0.000 1.100 49 A CA 0.366 52.434 52.037 0.051 0.000 0.786 49 A CB 0.121 19.178 19.000 0.095 0.000 1.050 49 A HN -0.109 nan 8.150 nan 0.000 0.512 50 D N 0.162 120.667 120.400 0.176 0.000 2.390 50 D HA 0.238 4.882 4.640 0.008 0.000 0.249 50 D C 1.296 177.777 176.300 0.302 0.000 1.144 50 D CA 0.447 54.568 54.000 0.200 0.000 0.880 50 D CB 0.997 41.894 40.800 0.163 0.000 1.182 50 D HN 0.489 nan 8.370 nan 0.000 0.451 51 T N 1.908 116.605 114.554 0.239 0.000 2.897 51 T HA -0.187 4.168 4.350 0.008 0.000 0.271 51 T C 1.630 176.442 174.700 0.186 0.000 1.084 51 T CA 1.064 63.298 62.100 0.223 0.000 1.123 51 T CB 0.241 69.177 68.868 0.113 0.000 0.865 51 T HN 0.372 nan 8.240 nan 0.000 0.496 52 K N -0.227 120.285 120.400 0.186 0.000 2.202 52 K HA 0.081 4.406 4.320 0.008 0.000 0.201 52 K C 1.967 178.683 176.600 0.193 0.000 1.051 52 K CA 0.205 56.581 56.287 0.148 0.000 0.977 52 K CB -0.136 32.434 32.500 0.116 0.000 0.792 52 K HN 0.303 nan 8.250 nan 0.000 0.469 53 F N 1.348 121.366 119.950 0.113 0.000 2.102 53 F HA -0.190 4.342 4.527 0.008 0.000 0.298 53 F C 1.868 177.770 175.800 0.170 0.000 1.105 53 F CA 1.141 59.202 58.000 0.102 0.000 1.239 53 F CB -0.478 38.560 39.000 0.064 0.000 0.991 53 F HN 0.000 nan 8.300 nan 0.000 0.474 54 F N 1.373 121.347 119.950 0.041 0.000 2.063 54 F HA -0.312 4.219 4.527 0.008 0.000 0.298 54 F C 2.221 177.949 175.800 -0.121 0.000 1.105 54 F CA 1.927 59.898 58.000 -0.047 0.000 1.215 54 F CB -1.122 37.915 39.000 0.062 0.000 0.972 54 F HN 0.054 nan 8.300 nan 0.000 0.483 55 I N -0.036 120.628 120.570 0.158 0.000 2.179 55 I HA -0.307 3.867 4.170 0.008 0.000 0.242 55 I C 2.341 178.451 176.117 -0.012 0.000 1.088 55 I CA 1.738 63.049 61.300 0.019 0.000 1.357 55 I CB -0.599 37.395 38.000 -0.011 0.000 1.051 55 I HN 0.194 nan 8.210 nan 0.000 0.409 56 E N 0.373 120.544 120.200 -0.049 0.000 2.118 56 E HA -0.299 4.055 4.350 0.008 0.000 0.195 56 E C 2.024 178.536 176.600 -0.146 0.000 0.992 56 E CA 1.341 57.689 56.400 -0.086 0.000 0.804 56 E CB -0.199 29.454 29.700 -0.079 0.000 0.741 56 E HN 0.539 nan 8.360 nan 0.000 0.458 57 E N 0.666 120.703 120.200 -0.273 0.000 2.072 57 E HA -0.144 4.210 4.350 0.008 0.000 0.190 57 E C 2.110 178.675 176.600 -0.058 0.000 0.982 57 E CA 0.793 57.035 56.400 -0.264 0.000 0.803 57 E CB -0.021 29.384 29.700 -0.491 0.000 0.755 57 E HN 0.204 nan 8.360 nan 0.000 0.453 58 A N 1.106 123.945 122.820 0.032 0.000 1.908 58 A HA -0.170 4.154 4.320 0.008 0.000 0.218 58 A C 2.178 179.771 177.584 0.015 0.000 1.181 58 A CA 1.145 53.224 52.037 0.070 0.000 0.627 58 A CB -0.688 18.370 19.000 0.097 0.000 0.818 58 A HN 0.302 nan 8.150 nan 0.000 0.445 59 L N -0.902 120.317 121.223 -0.007 0.000 2.141 59 L HA -0.214 4.130 4.340 0.008 0.000 0.209 59 L C 2.872 179.737 176.870 -0.007 0.000 1.094 59 L CA 1.729 56.558 54.840 -0.018 0.000 0.763 59 L CB -0.367 41.681 42.059 -0.020 0.000 0.908 59 L HN 0.647 nan 8.230 nan 0.000 0.437 60 Q N 0.371 120.178 119.800 0.012 0.000 2.187 60 Q HA -0.118 4.227 4.340 0.008 0.000 0.199 60 Q C 2.174 178.255 176.000 0.134 0.000 0.957 60 Q CA 1.094 56.936 55.803 0.064 0.000 0.857 60 Q CB 0.181 28.950 28.738 0.051 0.000 0.929 60 Q HN 0.540 nan 8.270 nan 0.000 0.453 61 I N 0.372 120.990 120.570 0.080 0.000 2.852 61 I HA -0.123 4.052 4.170 0.008 0.000 0.264 61 I C 2.349 178.464 176.117 -0.003 0.000 1.179 61 I CA 0.460 61.786 61.300 0.043 0.000 1.480 61 I CB -0.050 37.963 38.000 0.022 0.000 1.111 61 I HN 0.141 nan 8.210 nan 0.000 0.441 62 K N 1.462 121.839 120.400 -0.037 0.000 2.026 62 K HA -0.221 4.104 4.320 0.008 0.000 0.208 62 K C 1.952 178.426 176.600 -0.209 0.000 1.048 62 K CA 1.566 57.757 56.287 -0.160 0.000 0.929 62 K CB 0.012 32.392 32.500 -0.200 0.000 0.713 62 K HN 0.224 nan 8.250 nan 0.000 0.439 63 E N 0.673 120.823 120.200 -0.083 0.000 2.070 63 E HA -0.234 4.120 4.350 0.008 0.000 0.197 63 E C 2.050 178.690 176.600 0.067 0.000 1.004 63 E CA 1.330 57.727 56.400 -0.005 0.000 0.805 63 E CB -0.086 29.644 29.700 0.050 0.000 0.744 63 E HN 0.338 nan 8.360 nan 0.000 0.451 64 L N 0.321 121.591 121.223 0.079 0.000 1.994 64 L HA -0.233 4.112 4.340 0.008 0.000 0.208 64 L C 2.458 179.412 176.870 0.140 0.000 1.071 64 L CA 1.331 56.221 54.840 0.083 0.000 0.745 64 L CB -0.272 41.724 42.059 -0.104 0.000 0.892 64 L HN 0.380 nan 8.230 nan 0.000 0.431 65 C N -0.525 118.829 119.300 0.091 0.000 2.413 65 C HA -0.201 4.264 4.460 0.008 0.000 0.277 65 C C 2.579 177.749 174.990 0.298 0.000 1.228 65 C CA 0.668 59.774 59.018 0.147 0.000 1.731 65 C CB -1.438 26.373 27.740 0.119 0.000 2.042 65 C HN 0.595 nan 8.230 nan 0.000 0.468 66 H N 1.019 120.157 119.070 0.114 0.000 2.457 66 H HA -0.012 4.549 4.556 0.008 0.000 0.297 66 H C 2.284 177.661 175.328 0.080 0.000 1.092 66 H CA 1.480 57.599 56.048 0.119 0.000 1.309 66 H CB -0.800 29.008 29.762 0.076 0.000 1.382 66 H HN 0.510 nan 8.280 nan 0.000 0.535 67 A N 0.483 123.425 122.820 0.204 0.000 1.865 67 A HA -0.227 4.098 4.320 0.008 0.000 0.217 67 A C 1.604 179.165 177.584 -0.039 0.000 1.191 67 A CA 1.954 54.026 52.037 0.058 0.000 0.623 67 A CB -0.687 18.335 19.000 0.036 0.000 0.826 67 A HN 0.519 nan 8.150 nan 0.000 0.444 68 H N -1.728 117.369 119.070 0.045 0.000 2.547 68 H HA 0.161 4.722 4.556 0.008 0.000 0.266 68 H C 0.525 175.870 175.328 0.028 0.000 0.988 68 H CA 0.501 56.561 56.048 0.020 0.000 1.147 68 H CB -0.128 29.629 29.762 -0.008 0.000 1.365 68 H HN 0.632 nan 8.280 nan 0.000 0.589 69 N N -0.135 118.663 118.700 0.163 0.000 2.780 69 N HA -0.166 4.579 4.740 0.008 0.000 0.247 69 N C -1.083 174.510 175.510 0.138 0.000 1.076 69 N CA 0.714 53.877 53.050 0.189 0.000 0.688 69 N CB -1.089 37.472 38.487 0.123 0.000 0.957 69 N HN 0.261 nan 8.380 nan 0.000 0.551 70 V N -1.592 118.353 119.914 0.052 0.000 2.588 70 V HA 0.875 5.000 4.120 0.008 0.000 0.304 70 V C -2.296 173.655 176.094 -0.238 0.000 1.042 70 V CA -1.719 60.436 62.300 -0.242 0.000 0.877 70 V CB 2.379 34.097 31.823 -0.174 0.000 0.996 70 V HN 0.035 nan 8.190 nan 0.000 0.425 71 P HA 0.363 nan 4.420 nan 0.000 0.274 71 P C -1.080 176.180 177.300 -0.067 0.000 1.260 71 P CA -0.327 62.551 63.100 -0.371 0.000 0.793 71 P CB 1.236 32.353 31.700 -0.970 0.000 1.048 72 L N 0.256 121.544 121.223 0.108 0.000 2.410 72 L HA 0.543 4.888 4.340 0.008 0.000 0.270 72 L C -0.961 176.025 176.870 0.192 0.000 0.983 72 L CA -0.610 54.309 54.840 0.133 0.000 0.822 72 L CB 1.213 43.340 42.059 0.113 0.000 1.285 72 L HN 0.216 nan 8.230 nan 0.000 0.409 73 I N 5.139 125.845 120.570 0.226 0.000 2.646 73 I HA 0.492 4.667 4.170 0.008 0.000 0.299 73 I C -0.713 175.559 176.117 0.259 0.000 1.036 73 I CA -0.787 60.682 61.300 0.282 0.000 1.074 73 I CB 2.161 40.401 38.000 0.399 0.000 1.258 73 I HN 0.473 nan 8.210 nan 0.000 0.430 74 I N 2.995 123.711 120.570 0.244 0.000 2.406 74 I HA 0.352 4.527 4.170 0.008 0.000 0.290 74 I C -0.002 176.268 176.117 0.256 0.000 0.999 74 I CA -0.467 60.974 61.300 0.234 0.000 1.124 74 I CB 1.688 39.769 38.000 0.135 0.000 1.289 74 I HN 0.752 nan 8.210 nan 0.000 0.441 75 N N 2.412 121.280 118.700 0.279 0.000 2.573 75 N HA 0.596 5.341 4.740 0.008 0.000 0.262 75 N C -0.557 175.104 175.510 0.251 0.000 1.029 75 N CA -0.127 53.084 53.050 0.269 0.000 0.882 75 N CB 1.357 39.996 38.487 0.254 0.000 1.204 75 N HN 0.820 nan 8.380 nan 0.000 0.519 76 D N 0.582 121.117 120.400 0.225 0.000 2.772 76 D HA 0.421 5.066 4.640 0.008 0.000 0.326 76 D C -0.015 176.356 176.300 0.118 0.000 1.207 76 D CA -0.518 53.591 54.000 0.180 0.000 0.777 76 D CB 0.106 41.010 40.800 0.173 0.000 1.169 76 D HN 0.556 nan 8.370 nan 0.000 0.506 77 R N 1.267 121.811 120.500 0.074 0.000 2.308 77 R HA 0.435 4.779 4.340 0.008 0.000 0.325 77 R C 1.486 177.759 176.300 -0.045 0.000 1.161 77 R CA -0.315 55.765 56.100 -0.034 0.000 1.022 77 R CB -0.204 29.951 30.300 -0.242 0.000 1.091 77 R HN 0.489 nan 8.270 nan 0.000 0.497 78 I N 2.133 122.697 120.570 -0.010 0.000 2.127 78 I HA -0.337 3.838 4.170 0.008 0.000 0.241 78 I C 1.503 177.601 176.117 -0.031 0.000 1.075 78 I CA 1.559 62.854 61.300 -0.009 0.000 1.334 78 I CB -0.447 37.553 38.000 0.000 0.000 1.040 78 I HN 0.657 nan 8.210 nan 0.000 0.405 79 D N 1.570 121.945 120.400 -0.041 0.000 2.092 79 D HA -0.164 4.481 4.640 0.008 0.000 0.193 79 D C 2.101 178.355 176.300 -0.076 0.000 0.994 79 D CA 1.247 55.219 54.000 -0.047 0.000 0.828 79 D CB -1.135 39.641 40.800 -0.040 0.000 0.963 79 D HN 0.199 nan 8.370 nan 0.000 0.450 80 V N 1.420 121.251 119.914 -0.139 0.000 2.282 80 V HA -0.286 3.838 4.120 0.008 0.000 0.249 80 V C 2.848 178.864 176.094 -0.131 0.000 1.057 80 V CA 2.292 64.471 62.300 -0.201 0.000 1.032 80 V CB -1.175 30.376 31.823 -0.453 0.000 0.645 80 V HN 0.446 nan 8.190 nan 0.000 0.447 81 A N -0.887 121.875 122.820 -0.097 0.000 1.917 81 A HA -0.299 4.026 4.320 0.008 0.000 0.219 81 A C 2.229 179.810 177.584 -0.005 0.000 1.182 81 A CA 2.596 54.618 52.037 -0.025 0.000 0.633 81 A CB -0.469 18.539 19.000 0.013 0.000 0.819 81 A HN 0.531 nan 8.150 nan 0.000 0.448 82 M N -1.090 118.501 119.600 -0.015 0.000 2.073 82 M HA -0.069 4.416 4.480 0.008 0.000 0.259 82 M C 2.659 178.953 176.300 -0.011 0.000 1.079 82 M CA 1.257 56.554 55.300 -0.005 0.000 1.131 82 M CB -0.664 31.931 32.600 -0.009 0.000 1.316 82 M HN 0.464 nan 8.290 nan 0.000 0.415 83 A N 1.538 124.342 122.820 -0.027 0.000 1.893 83 A HA -0.264 4.060 4.320 0.008 0.000 0.222 83 A C 1.969 179.541 177.584 -0.020 0.000 1.309 83 A CA 2.684 54.704 52.037 -0.027 0.000 0.681 83 A CB -1.502 17.471 19.000 -0.045 0.000 0.842 83 A HN 0.738 nan 8.150 nan 0.000 0.468 84 I N -3.319 117.235 120.570 -0.027 0.000 3.564 84 I HA 0.431 4.606 4.170 0.008 0.000 0.294 84 I C 1.106 177.224 176.117 0.003 0.000 1.289 84 I CA 0.676 61.966 61.300 -0.017 0.000 1.325 84 I CB -0.650 37.335 38.000 -0.024 0.000 1.039 84 I HN 0.672 nan 8.210 nan 0.000 0.474 85 G N 1.953 110.762 108.800 0.015 0.000 2.351 85 G HA2 -0.124 3.841 3.960 0.008 0.000 0.297 85 G HA3 -0.124 3.841 3.960 0.008 0.000 0.297 85 G C 0.285 175.228 174.900 0.073 0.000 1.054 85 G CA 0.090 45.215 45.100 0.042 0.000 1.123 85 G HN 0.963 nan 8.290 nan 0.000 0.512 86 A N -0.235 122.630 122.820 0.075 0.000 2.327 86 A HA 0.606 4.930 4.320 0.008 0.000 0.255 86 A C 1.283 178.974 177.584 0.179 0.000 1.099 86 A CA 0.499 52.606 52.037 0.117 0.000 0.801 86 A CB 0.437 19.500 19.000 0.104 0.000 1.062 86 A HN 0.344 nan 8.150 nan 0.000 0.496 87 D N -0.359 120.188 120.400 0.245 0.000 2.305 87 D HA 0.247 4.892 4.640 0.008 0.000 0.206 87 D C 0.816 177.327 176.300 0.351 0.000 0.974 87 D CA 1.588 55.790 54.000 0.337 0.000 0.871 87 D CB 0.434 41.462 40.800 0.379 0.000 0.947 87 D HN 0.718 nan 8.370 nan 0.000 0.516 88 G N 0.438 109.406 108.800 0.279 0.000 2.550 88 G HA2 0.522 4.487 3.960 0.008 0.000 0.293 88 G HA3 0.522 4.487 3.960 0.008 0.000 0.293 88 G C -1.732 173.296 174.900 0.214 0.000 1.402 88 G CA -0.700 44.539 45.100 0.231 0.000 0.784 88 G HN 0.085 nan 8.290 nan 0.000 0.482 89 I N -1.754 118.931 120.570 0.192 0.000 2.722 89 I HA 0.627 4.801 4.170 0.008 0.000 0.295 89 I C -1.905 174.346 176.117 0.223 0.000 1.161 89 I CA -0.939 60.479 61.300 0.196 0.000 1.032 89 I CB 2.733 40.801 38.000 0.114 0.000 1.244 89 I HN 0.613 nan 8.210 nan 0.000 0.421 90 H N 6.455 125.643 119.070 0.196 0.000 2.595 90 H HA 0.616 5.176 4.556 0.008 0.000 0.313 90 H C -1.181 174.242 175.328 0.157 0.000 1.023 90 H CA -0.260 55.903 56.048 0.192 0.000 1.218 90 H CB 1.778 31.714 29.762 0.291 0.000 1.403 90 H HN 0.668 nan 8.280 nan 0.000 0.477 91 V N 2.517 122.444 119.914 0.021 0.000 3.096 91 V HA 0.895 5.020 4.120 0.008 0.000 0.319 91 V C 0.481 176.673 176.094 0.163 0.000 1.103 91 V CA -0.575 61.813 62.300 0.146 0.000 1.016 91 V CB 1.615 33.523 31.823 0.142 0.000 1.090 91 V HN 0.716 nan 8.190 nan 0.000 0.449 92 G N -0.528 108.372 108.800 0.168 0.000 2.932 92 G HA2 0.474 4.439 3.960 0.008 0.000 0.283 92 G HA3 0.474 4.439 3.960 0.008 0.000 0.283 92 G C -0.146 174.769 174.900 0.024 0.000 1.336 92 G CA -0.496 44.632 45.100 0.047 0.000 1.056 92 G HN 0.655 nan 8.290 nan 0.000 0.522 93 Q N -1.008 118.712 119.800 -0.133 0.000 2.437 93 Q HA 0.028 4.372 4.340 0.008 0.000 0.210 93 Q C 0.597 176.623 176.000 0.044 0.000 0.972 93 Q CA 1.391 57.130 55.803 -0.108 0.000 0.903 93 Q CB 0.260 28.887 28.738 -0.184 0.000 0.967 93 Q HN 0.489 nan 8.270 nan 0.000 0.486 94 D N -0.939 119.494 120.400 0.056 0.000 2.503 94 D HA 0.088 4.733 4.640 0.008 0.000 0.218 94 D C -0.350 175.998 176.300 0.080 0.000 1.183 94 D CA -0.066 53.974 54.000 0.066 0.000 0.827 94 D CB 0.446 41.273 40.800 0.045 0.000 1.034 94 D HN 0.103 nan 8.370 nan 0.000 0.510 95 D N -0.119 120.344 120.400 0.105 0.000 2.358 95 D HA 0.148 4.793 4.640 0.008 0.000 0.287 95 D C 0.449 176.811 176.300 0.104 0.000 1.181 95 D CA -0.388 53.674 54.000 0.103 0.000 1.103 95 D CB 0.444 41.314 40.800 0.117 0.000 1.168 95 D HN -0.068 nan 8.370 nan 0.000 0.552 96 M N 1.263 120.918 119.600 0.092 0.000 2.146 96 M HA 0.253 4.737 4.480 0.008 0.000 0.357 96 M C -2.371 173.963 176.300 0.056 0.000 1.261 96 M CA -1.436 53.902 55.300 0.062 0.000 1.106 96 M CB 1.270 33.892 32.600 0.037 0.000 1.612 96 M HN -0.107 nan 8.290 nan 0.000 0.470 97 P HA -0.063 nan 4.420 nan 0.000 0.265 97 P C 0.670 177.919 177.300 -0.084 0.000 1.187 97 P CA -0.211 62.893 63.100 0.007 0.000 0.766 97 P CB 0.321 32.025 31.700 0.006 0.000 0.820 98 I N 4.074 124.517 120.570 -0.211 0.000 2.163 98 I HA -0.146 4.029 4.170 0.008 0.000 0.243 98 I C -0.727 175.277 176.117 -0.187 0.000 1.085 98 I CA 1.922 63.048 61.300 -0.290 0.000 1.347 98 I CB -2.918 34.767 38.000 -0.525 0.000 1.044 98 I HN 0.347 nan 8.210 nan 0.000 0.408 99 P HA -0.169 nan 4.420 nan 0.000 0.213 99 P C 2.233 179.483 177.300 -0.082 0.000 1.170 99 P CA 1.635 64.667 63.100 -0.112 0.000 0.902 99 P CB -0.150 31.497 31.700 -0.089 0.000 0.789 100 M N -1.551 118.011 119.600 -0.063 0.000 2.108 100 M HA -0.208 4.277 4.480 0.008 0.000 0.257 100 M C 2.155 178.427 176.300 -0.045 0.000 1.071 100 M CA 1.971 57.246 55.300 -0.043 0.000 1.093 100 M CB -1.085 31.499 32.600 -0.027 0.000 1.345 100 M HN -0.070 nan 8.290 nan 0.000 0.403 101 I N -0.741 119.795 120.570 -0.057 0.000 2.142 101 I HA -0.278 3.897 4.170 0.008 0.000 0.240 101 I C 2.639 178.723 176.117 -0.055 0.000 1.078 101 I CA 1.140 62.409 61.300 -0.051 0.000 1.343 101 I CB -0.571 37.390 38.000 -0.065 0.000 1.046 101 I HN 0.236 nan 8.210 nan 0.000 0.405 102 R N 1.691 122.144 120.500 -0.078 0.000 2.127 102 R HA -0.185 4.159 4.340 0.008 0.000 0.238 102 R C 2.070 178.336 176.300 -0.058 0.000 1.134 102 R CA 1.539 57.593 56.100 -0.076 0.000 0.975 102 R CB -0.548 29.690 30.300 -0.102 0.000 0.865 102 R HN 0.282 nan 8.270 nan 0.000 0.447 103 K N -0.472 119.896 120.400 -0.053 0.000 2.365 103 K HA -0.021 4.304 4.320 0.008 0.000 0.199 103 K C 1.330 177.912 176.600 -0.031 0.000 1.045 103 K CA 0.870 57.132 56.287 -0.041 0.000 0.962 103 K CB 0.117 32.593 32.500 -0.039 0.000 0.759 103 K HN 0.220 nan 8.250 nan 0.000 0.469 104 L N -0.247 120.959 121.223 -0.028 0.000 2.515 104 L HA 0.019 4.363 4.340 0.008 0.000 0.223 104 L C 1.617 178.478 176.870 -0.015 0.000 1.079 104 L CA -0.020 54.808 54.840 -0.020 0.000 0.857 104 L CB 0.880 42.929 42.059 -0.017 0.000 1.050 104 L HN 0.026 nan 8.230 nan 0.000 0.476 105 V N -4.631 115.272 119.914 -0.018 0.000 3.604 105 V HA 0.641 4.766 4.120 0.008 0.000 0.277 105 V C 0.865 176.954 176.094 -0.008 0.000 1.399 105 V CA 0.093 62.388 62.300 -0.008 0.000 1.034 105 V CB -0.300 31.520 31.823 -0.004 0.000 0.824 105 V HN 0.297 nan 8.190 nan 0.000 0.439 106 G N 1.427 110.216 108.800 -0.020 0.000 2.781 106 G HA2 -0.090 3.875 3.960 0.008 0.000 0.683 106 G HA3 -0.090 3.875 3.960 0.008 0.000 0.683 106 G C -1.791 173.094 174.900 -0.025 0.000 1.390 106 G CA -0.136 44.951 45.100 -0.020 0.000 0.850 106 G HN 0.315 nan 8.290 nan 0.000 0.557 107 P HA 0.193 nan 4.420 nan 0.000 0.236 107 P C 1.298 178.583 177.300 -0.026 0.000 1.177 107 P CA 1.960 65.035 63.100 -0.042 0.000 0.773 107 P CB 0.002 31.674 31.700 -0.048 0.000 0.878 108 D N -0.747 119.652 120.400 -0.002 0.000 2.348 108 D HA 0.082 4.727 4.640 0.008 0.000 0.211 108 D C 0.888 177.214 176.300 0.044 0.000 0.998 108 D CA 0.049 54.063 54.000 0.024 0.000 0.873 108 D CB -0.408 40.414 40.800 0.037 0.000 0.925 108 D HN 0.171 nan 8.370 nan 0.000 0.524 109 M N 0.929 120.548 119.600 0.032 0.000 2.249 109 M HA 0.425 4.910 4.480 0.008 0.000 0.351 109 M C -0.687 175.615 176.300 0.004 0.000 1.180 109 M CA -0.363 54.968 55.300 0.051 0.000 1.127 109 M CB 1.874 34.505 32.600 0.053 0.000 1.546 109 M HN -0.024 nan 8.290 nan 0.000 0.461 110 V N 6.595 126.502 119.914 -0.011 0.000 2.488 110 V HA 0.226 4.351 4.120 0.008 0.000 0.277 110 V C 0.051 176.138 176.094 -0.012 0.000 1.046 110 V CA 0.010 62.252 62.300 -0.097 0.000 0.986 110 V CB 0.575 32.175 31.823 -0.372 0.000 0.989 110 V HN 0.693 nan 8.190 nan 0.000 0.475 111 I N 4.752 125.283 120.570 -0.066 0.000 2.355 111 I HA 0.496 4.671 4.170 0.008 0.000 0.288 111 I C 0.823 176.743 176.117 -0.328 0.000 0.999 111 I CA -0.196 61.028 61.300 -0.127 0.000 1.163 111 I CB 1.595 39.502 38.000 -0.154 0.000 1.316 111 I HN 0.686 nan 8.210 nan 0.000 0.454 112 G N 5.000 113.494 108.800 -0.509 0.000 2.425 112 G HA2 0.410 4.375 3.960 0.008 0.000 0.302 112 G HA3 0.410 4.375 3.960 0.008 0.000 0.302 112 G C -1.948 172.500 174.900 -0.754 0.000 1.159 112 G CA -0.176 44.172 45.100 -1.253 0.000 0.865 112 G HN 0.511 nan 8.290 nan 0.000 0.515 113 W N 0.524 121.330 121.300 -0.823 0.000 2.844 113 W HA 0.613 5.277 4.660 0.008 0.000 0.340 113 W C -0.377 175.957 176.519 -0.309 0.000 1.093 113 W CA -1.255 55.786 57.345 -0.507 0.000 1.212 113 W CB 2.179 31.477 29.460 -0.270 0.000 1.422 113 W HN 0.405 nan 8.180 nan 0.000 0.515 114 S N 2.558 118.112 115.700 -0.244 0.000 2.430 114 S HA 0.568 5.043 4.470 0.008 0.000 0.289 114 S C -0.797 173.586 174.600 -0.362 0.000 1.143 114 S CA -0.495 57.641 58.200 -0.106 0.000 1.067 114 S CB 0.740 63.956 63.200 0.026 0.000 0.964 114 S HN 0.191 nan 8.310 nan 0.000 0.485 115 V N 2.860 122.635 119.914 -0.232 0.000 2.483 115 V HA 0.644 4.768 4.120 0.008 0.000 0.297 115 V C 0.781 176.719 176.094 -0.259 0.000 1.027 115 V CA -0.522 61.609 62.300 -0.282 0.000 0.855 115 V CB 1.780 33.501 31.823 -0.169 0.000 0.995 115 V HN 0.982 nan 8.190 nan 0.000 0.424 116 G N 3.576 112.154 108.800 -0.369 0.000 3.969 116 G HA2 0.493 4.458 3.960 0.008 0.000 0.291 116 G HA3 0.493 4.458 3.960 0.008 0.000 0.291 116 G C -0.552 173.761 174.900 -0.978 0.000 1.016 116 G CA 0.148 44.869 45.100 -0.631 0.000 0.819 116 G HN 0.399 nan 8.290 nan 0.000 0.493 117 F N -1.552 118.344 119.950 -0.091 0.000 2.665 117 F HA 0.383 4.915 4.527 0.008 0.000 0.308 117 F C -2.214 173.552 175.800 -0.057 0.000 1.112 117 F CA -2.067 55.892 58.000 -0.067 0.000 0.972 117 F CB 1.988 40.948 39.000 -0.067 0.000 1.295 117 F HN -0.207 nan 8.300 nan 0.000 0.440 118 P HA -0.095 nan 4.420 nan 0.000 0.218 118 P C 1.021 178.368 177.300 0.077 0.000 1.149 118 P CA 1.347 64.495 63.100 0.080 0.000 0.817 118 P CB 0.427 32.165 31.700 0.063 0.000 0.785 119 E N 0.204 120.457 120.200 0.088 0.000 2.118 119 E HA -0.195 4.160 4.350 0.008 0.000 0.195 119 E C 1.836 178.490 176.600 0.091 0.000 0.992 119 E CA 1.260 57.698 56.400 0.064 0.000 0.804 119 E CB -0.861 28.854 29.700 0.025 0.000 0.741 119 E HN 0.447 nan 8.360 nan 0.000 0.458 120 E N -0.239 120.018 120.200 0.096 0.000 2.204 120 E HA -0.098 4.257 4.350 0.008 0.000 0.194 120 E C 1.834 178.548 176.600 0.190 0.000 0.989 120 E CA 0.815 57.273 56.400 0.096 0.000 0.824 120 E CB 0.127 29.763 29.700 -0.107 0.000 0.756 120 E HN 0.084 nan 8.360 nan 0.000 0.477 121 V N 1.604 121.586 119.914 0.113 0.000 2.591 121 V HA -0.181 3.944 4.120 0.008 0.000 0.249 121 V C 1.484 177.634 176.094 0.092 0.000 1.053 121 V CA 1.514 63.870 62.300 0.094 0.000 1.068 121 V CB -0.325 31.511 31.823 0.023 0.000 0.689 121 V HN 0.164 nan 8.190 nan 0.000 0.462 122 D N 0.483 120.936 120.400 0.088 0.000 2.092 122 D HA -0.176 4.468 4.640 0.008 0.000 0.193 122 D C 2.190 178.558 176.300 0.113 0.000 0.994 122 D CA 1.459 55.508 54.000 0.081 0.000 0.828 122 D CB -0.221 40.618 40.800 0.064 0.000 0.963 122 D HN 0.513 nan 8.370 nan 0.000 0.450 123 E N 0.365 120.656 120.200 0.152 0.000 2.097 123 E HA -0.170 4.185 4.350 0.008 0.000 0.196 123 E C 2.273 178.961 176.600 0.146 0.000 1.000 123 E CA 0.415 56.916 56.400 0.168 0.000 0.804 123 E CB -0.225 29.641 29.700 0.277 0.000 0.740 123 E HN 0.243 nan 8.360 nan 0.000 0.454 124 L N 0.579 121.931 121.223 0.215 0.000 2.127 124 L HA -0.174 4.171 4.340 0.008 0.000 0.211 124 L C 1.907 178.899 176.870 0.203 0.000 1.089 124 L CA 1.362 56.296 54.840 0.156 0.000 0.757 124 L CB 0.020 42.220 42.059 0.235 0.000 0.899 124 L HN 0.016 nan 8.230 nan 0.000 0.434 125 S N -0.463 115.352 115.700 0.192 0.000 2.486 125 S HA 0.044 4.519 4.470 0.008 0.000 0.220 125 S C 1.774 176.510 174.600 0.227 0.000 1.011 125 S CA 0.863 59.234 58.200 0.286 0.000 0.921 125 S CB 0.073 63.359 63.200 0.143 0.000 0.785 125 S HN 0.554 nan 8.310 nan 0.000 0.517 126 K N 0.791 121.268 120.400 0.128 0.000 2.551 126 K HA 0.415 4.739 4.320 0.008 0.000 0.204 126 K C 0.913 177.532 176.600 0.032 0.000 1.033 126 K CA 0.212 56.543 56.287 0.073 0.000 1.187 126 K CB -0.951 31.582 32.500 0.055 0.000 0.900 126 K HN 0.443 nan 8.250 nan 0.000 0.499 127 M N -0.887 118.733 119.600 0.034 0.000 2.289 127 M HA 0.239 4.724 4.480 0.008 0.000 0.335 127 M C 0.978 177.205 176.300 -0.122 0.000 0.961 127 M CA 0.290 55.561 55.300 -0.049 0.000 1.018 127 M CB 1.086 33.636 32.600 -0.083 0.000 1.678 127 M HN 0.538 nan 8.290 nan 0.000 0.589 128 G N 2.003 110.730 108.800 -0.121 0.000 2.752 128 G HA2 -0.212 3.752 3.960 0.008 0.000 0.234 128 G HA3 -0.212 3.752 3.960 0.008 0.000 0.234 128 G C -2.535 171.769 174.900 -0.994 0.000 1.367 128 G CA -0.860 43.966 45.100 -0.456 0.000 0.879 128 G HN 0.172 nan 8.290 nan 0.000 0.563 129 P HA 0.264 nan 4.420 nan 0.000 0.247 129 P C 0.982 177.834 177.300 -0.746 0.000 1.225 129 P CA 1.752 63.819 63.100 -1.721 0.000 0.768 129 P CB -0.567 30.418 31.700 -1.193 0.000 1.020 133 D N 1.683 122.084 120.400 0.002 0.000 2.454 133 D HA 0.208 4.853 4.640 0.008 0.000 0.219 133 D C -0.097 176.262 176.300 0.098 0.000 1.081 133 D CA 1.029 55.084 54.000 0.092 0.000 0.867 133 D CB 1.492 42.316 40.800 0.040 0.000 1.054 133 D HN 0.702 nan 8.370 nan 0.000 0.500 134 Y N 0.104 120.386 120.300 -0.030 0.000 2.656 134 Y HA 0.543 5.098 4.550 0.008 0.000 0.334 134 Y C -1.695 174.209 175.900 0.007 0.000 1.179 134 Y CA -1.738 56.298 58.100 -0.106 0.000 1.050 134 Y CB 0.688 38.996 38.460 -0.253 0.000 1.308 134 Y HN -0.188 nan 8.280 nan 0.000 0.456 135 I N 0.103 120.774 120.570 0.169 0.000 2.730 135 I HA 0.969 5.144 4.170 0.008 0.000 0.298 135 I C -0.370 175.958 176.117 0.351 0.000 1.089 135 I CA -1.331 60.058 61.300 0.149 0.000 1.041 135 I CB 2.636 40.679 38.000 0.071 0.000 1.235 135 I HN 1.042 nan 8.210 nan 0.000 0.423 136 G N 4.348 113.371 108.800 0.371 0.000 2.347 136 G HA2 0.511 4.476 3.960 0.008 0.000 0.314 136 G HA3 0.511 4.476 3.960 0.008 0.000 0.314 136 G C -0.149 174.807 174.900 0.093 0.000 1.126 136 G CA -0.623 44.651 45.100 0.290 0.000 0.929 136 G HN 0.793 nan 8.290 nan 0.000 0.441 137 V N 2.882 122.811 119.914 0.026 0.000 2.421 137 V HA 0.604 4.728 4.120 0.008 0.000 0.271 137 V C 1.275 177.314 176.094 -0.092 0.000 1.031 137 V CA -0.227 62.041 62.300 -0.053 0.000 1.032 137 V CB -0.287 31.498 31.823 -0.063 0.000 1.009 137 V HN 1.393 nan 8.190 nan 0.000 0.477 138 G N 5.428 114.139 108.800 -0.150 0.000 2.427 138 G HA2 -0.216 3.749 3.960 0.008 0.000 0.967 138 G HA3 -0.216 3.749 3.960 0.008 0.000 0.967 138 G C 0.186 175.005 174.900 -0.135 0.000 1.394 138 G CA 0.443 45.427 45.100 -0.193 0.000 0.874 138 G HN 1.316 nan 8.290 nan 0.000 0.501 139 T N 1.298 115.772 114.554 -0.135 0.000 2.743 139 T HA 0.547 4.902 4.350 0.008 0.000 0.292 139 T C 0.901 175.549 174.700 -0.087 0.000 0.972 139 T CA -0.434 61.609 62.100 -0.095 0.000 0.967 139 T CB 0.943 69.767 68.868 -0.072 0.000 0.926 139 T HN 0.520 nan 8.240 nan 0.000 0.459 143 T N 0.737 115.294 114.554 0.004 0.000 2.897 143 T HA 0.500 4.855 4.350 0.008 0.000 0.278 143 T C 0.227 174.934 174.700 0.011 0.000 0.981 143 T CA -0.299 61.807 62.100 0.010 0.000 0.973 143 T CB 0.856 69.714 68.868 -0.017 0.000 1.092 143 T HN 0.281 nan 8.240 nan 0.000 0.543 144 L N 1.255 122.487 121.223 0.014 0.000 2.817 144 L HA 0.342 4.686 4.340 0.008 0.000 0.248 144 L C 2.215 179.084 176.870 -0.001 0.000 1.133 144 L CA 0.835 55.679 54.840 0.006 0.000 0.935 144 L CB -0.128 41.935 42.059 0.006 0.000 1.266 144 L HN 0.714 nan 8.230 nan 0.000 0.535 145 T N -0.372 114.180 114.554 -0.004 0.000 3.155 145 T HA -0.040 4.315 4.350 0.008 0.000 0.264 145 T C 1.829 176.518 174.700 -0.019 0.000 1.160 145 T CA 1.275 63.366 62.100 -0.015 0.000 1.075 145 T CB -0.185 68.666 68.868 -0.027 0.000 0.921 145 T HN 0.478 nan 8.240 nan 0.000 0.533 146 K N 1.497 121.888 120.400 -0.015 0.000 2.035 146 K HA 0.311 4.636 4.320 0.008 0.000 0.213 146 K C 0.721 177.317 176.600 -0.007 0.000 1.027 146 K CA 0.823 57.102 56.287 -0.014 0.000 0.950 146 K CB -0.338 32.154 32.500 -0.013 0.000 0.790 146 K HN 0.460 nan 8.250 nan 0.000 0.448 153 P HA 0.326 nan 4.420 nan 0.000 0.265 153 P C 0.935 178.218 177.300 -0.029 0.000 1.187 153 P CA 0.013 63.097 63.100 -0.027 0.000 0.766 153 P CB 0.285 31.984 31.700 -0.001 0.000 0.820 154 M N 0.210 119.776 119.600 -0.057 0.000 2.393 154 M HA 0.359 4.844 4.480 0.008 0.000 0.270 154 M C 0.900 177.176 176.300 -0.040 0.000 1.127 154 M CA 0.301 55.569 55.300 -0.054 0.000 1.104 154 M CB 0.141 32.675 32.600 -0.111 0.000 1.523 154 M HN 0.412 nan 8.290 nan 0.000 0.546 155 G N 1.633 110.406 108.800 -0.044 0.000 2.760 155 G HA2 -0.270 3.695 3.960 0.008 0.000 0.246 155 G HA3 -0.270 3.695 3.960 0.008 0.000 0.246 155 G C 0.355 175.224 174.900 -0.051 0.000 1.359 155 G CA 0.229 45.308 45.100 -0.035 0.000 0.861 155 G HN 0.556 nan 8.290 nan 0.000 0.541 156 T N -2.080 112.443 114.554 -0.051 0.000 2.867 156 T HA 0.239 4.594 4.350 0.008 0.000 0.268 156 T C 2.695 177.342 174.700 -0.087 0.000 1.057 156 T CA 2.506 64.558 62.100 -0.079 0.000 1.136 156 T CB -0.438 68.372 68.868 -0.096 0.000 0.874 156 T HN 2.121 nan 8.240 nan 0.000 0.466 157 A N 1.946 124.734 122.820 -0.053 0.000 1.917 157 A HA 0.138 4.463 4.320 0.008 0.000 0.219 157 A C 2.714 180.267 177.584 -0.052 0.000 1.182 157 A CA 1.889 53.890 52.037 -0.060 0.000 0.633 157 A CB -1.639 17.391 19.000 0.049 0.000 0.819 157 A HN 0.634 nan 8.150 nan 0.000 0.448 158 G N -0.984 107.790 108.800 -0.044 0.000 2.403 158 G HA2 0.093 4.058 3.960 0.008 0.000 0.216 158 G HA3 0.093 4.058 3.960 0.008 0.000 0.216 158 G C 1.714 176.565 174.900 -0.082 0.000 1.154 158 G CA 1.272 46.338 45.100 -0.056 0.000 0.784 158 G HN 0.795 nan 8.290 nan 0.000 0.538 159 A N 0.978 123.745 122.820 -0.089 0.000 1.902 159 A HA 0.028 4.353 4.320 0.008 0.000 0.217 159 A C 2.375 179.912 177.584 -0.078 0.000 1.181 159 A CA 1.264 53.246 52.037 -0.090 0.000 0.623 159 A CB -0.383 18.563 19.000 -0.090 0.000 0.818 159 A HN 0.364 nan 8.150 nan 0.000 0.443 160 I N -0.808 119.712 120.570 -0.083 0.000 2.208 160 I HA -0.301 3.874 4.170 0.008 0.000 0.245 160 I C 2.746 178.832 176.117 -0.053 0.000 1.097 160 I CA 1.459 62.713 61.300 -0.076 0.000 1.363 160 I CB -0.371 37.564 38.000 -0.107 0.000 1.051 160 I HN 0.304 nan 8.210 nan 0.000 0.413 161 R N 0.074 120.548 120.500 -0.044 0.000 2.105 161 R HA -0.142 4.203 4.340 0.008 0.000 0.239 161 R C 2.298 178.586 176.300 -0.020 0.000 1.135 161 R CA 1.270 57.358 56.100 -0.020 0.000 0.967 161 R CB -0.456 29.846 30.300 0.004 0.000 0.861 161 R HN 0.246 nan 8.270 nan 0.000 0.442 162 V N 1.271 121.164 119.914 -0.035 0.000 2.379 162 V HA -0.182 3.943 4.120 0.008 0.000 0.245 162 V C 2.271 178.338 176.094 -0.046 0.000 1.044 162 V CA 1.431 63.707 62.300 -0.039 0.000 1.036 162 V CB -0.289 31.495 31.823 -0.064 0.000 0.664 162 V HN 0.283 nan 8.190 nan 0.000 0.453 163 L N -0.325 120.868 121.223 -0.050 0.000 2.046 163 L HA -0.199 4.146 4.340 0.008 0.000 0.208 163 L C 2.335 179.180 176.870 -0.043 0.000 1.077 163 L CA 1.639 56.449 54.840 -0.050 0.000 0.747 163 L CB -0.698 41.334 42.059 -0.044 0.000 0.896 163 L HN 0.336 nan 8.230 nan 0.000 0.432 164 D N 0.025 120.405 120.400 -0.033 0.000 2.178 164 D HA -0.140 4.505 4.640 0.008 0.000 0.201 164 D C 2.167 178.450 176.300 -0.028 0.000 0.980 164 D CA 1.379 55.363 54.000 -0.027 0.000 0.842 164 D CB 0.057 40.845 40.800 -0.021 0.000 0.948 164 D HN 0.308 nan 8.370 nan 0.000 0.472 165 A N 0.166 122.970 122.820 -0.027 0.000 1.968 165 A HA -0.056 4.269 4.320 0.008 0.000 0.217 165 A C 2.313 179.868 177.584 -0.047 0.000 1.169 165 A CA 0.599 52.622 52.037 -0.023 0.000 0.638 165 A CB -0.557 18.439 19.000 -0.007 0.000 0.812 165 A HN 0.194 nan 8.150 nan 0.000 0.446 166 L N -0.904 120.275 121.223 -0.072 0.000 1.989 166 L HA -0.209 4.136 4.340 0.008 0.000 0.211 166 L C 2.677 179.485 176.870 -0.103 0.000 1.071 166 L CA 1.778 56.544 54.840 -0.124 0.000 0.749 166 L CB -0.545 41.429 42.059 -0.143 0.000 0.890 166 L HN 0.299 nan 8.230 nan 0.000 0.431 167 E N 0.236 120.395 120.200 -0.067 0.000 2.051 167 E HA -0.235 4.119 4.350 0.008 0.000 0.192 167 E C 2.221 178.802 176.600 -0.032 0.000 0.991 167 E CA 1.255 57.628 56.400 -0.045 0.000 0.799 167 E CB -0.131 29.549 29.700 -0.033 0.000 0.748 167 E HN 0.188 nan 8.360 nan 0.000 0.449 168 R N 0.164 120.647 120.500 -0.028 0.000 2.083 168 R HA -0.097 4.248 4.340 0.008 0.000 0.237 168 R C 1.400 177.695 176.300 -0.009 0.000 1.137 168 R CA 1.973 58.063 56.100 -0.016 0.000 0.951 168 R CB -0.336 29.956 30.300 -0.012 0.000 0.851 168 R HN 0.172 nan 8.270 nan 0.000 0.434 169 N N 0.719 119.407 118.700 -0.019 0.000 2.461 169 N HA -0.069 4.675 4.740 0.008 0.000 0.188 169 N C -0.376 175.132 175.510 -0.004 0.000 1.134 169 N CA -0.022 53.024 53.050 -0.006 0.000 0.878 169 N CB 0.069 38.547 38.487 -0.016 0.000 0.972 169 N HN 0.220 nan 8.380 nan 0.000 0.456 170 N N 1.189 119.880 118.700 -0.015 0.000 2.700 170 N HA -0.239 4.505 4.740 0.008 0.000 0.265 170 N C -0.698 174.794 175.510 -0.029 0.000 0.975 170 N CA 0.426 53.483 53.050 0.012 0.000 0.800 170 N CB -0.880 37.655 38.487 0.080 0.000 0.908 170 N HN 0.306 nan 8.380 nan 0.000 0.551 171 A N 2.193 124.823 122.820 -0.316 0.000 3.118 171 A HA 0.075 4.400 4.320 0.008 0.000 0.256 171 A C 1.588 178.672 177.584 -0.833 0.000 1.667 171 A CA 0.075 51.509 52.037 -1.005 0.000 1.338 171 A CB -0.582 17.715 19.000 -1.172 0.000 1.127 171 A HN 0.672 nan 8.150 nan 0.000 0.634 172 H N -0.926 117.989 119.070 -0.258 0.000 2.489 172 H HA -0.233 4.328 4.556 0.008 0.000 0.295 172 H C 1.479 176.784 175.328 -0.038 0.000 1.082 172 H CA 1.735 57.733 56.048 -0.084 0.000 1.295 172 H CB -0.513 29.284 29.762 0.057 0.000 1.380 172 H HN 0.927 nan 8.280 nan 0.000 0.548 173 W N 1.230 122.159 121.300 -0.617 0.000 2.678 173 W HA 0.206 4.871 4.660 0.008 0.000 0.256 173 W C 0.429 176.852 176.519 -0.160 0.000 1.280 173 W CA -0.531 56.594 57.345 -0.368 0.000 1.345 173 W CB -0.679 28.530 29.460 -0.418 0.000 1.118 173 W HN 0.154 nan 8.180 nan 0.000 0.629 174 C N 5.064 124.033 119.300 -0.552 0.000 2.265 174 C HA 0.488 4.953 4.460 0.008 0.000 0.332 174 C C 0.737 175.593 174.990 -0.223 0.000 1.248 174 C CA -1.235 57.560 59.018 -0.371 0.000 1.727 174 C CB -0.513 26.877 27.740 -0.583 0.000 2.348 174 C HN 0.160 nan 8.230 nan 0.000 0.519 175 R N 3.074 123.476 120.500 -0.163 0.000 2.583 175 R HA 0.581 4.926 4.340 0.008 0.000 0.268 175 R C 0.333 176.506 176.300 -0.212 0.000 1.101 175 R CA -0.018 55.932 56.100 -0.251 0.000 1.180 175 R CB 0.884 30.872 30.300 -0.520 0.000 1.128 175 R HN 0.877 nan 8.270 nan 0.000 0.568 176 T N -2.744 111.679 114.554 -0.218 0.000 2.912 176 T HA 0.585 4.939 4.350 0.008 0.000 0.299 176 T C -0.234 174.408 174.700 -0.098 0.000 1.052 176 T CA -0.884 61.156 62.100 -0.099 0.000 0.996 176 T CB 1.483 70.312 68.868 -0.065 0.000 1.070 176 T HN 0.377 nan 8.240 nan 0.000 0.465 177 V N -0.274 119.645 119.914 0.009 0.000 2.823 177 V HA 1.002 5.127 4.120 0.008 0.000 0.312 177 V C 0.433 176.552 176.094 0.042 0.000 1.072 177 V CA -0.768 61.562 62.300 0.051 0.000 0.937 177 V CB 1.426 33.352 31.823 0.172 0.000 1.013 177 V HN 1.312 nan 8.190 nan 0.000 0.430 178 G N 2.232 111.034 108.800 0.003 0.000 2.444 178 G HA2 0.681 4.646 3.960 0.008 0.000 0.268 178 G HA3 0.681 4.646 3.960 0.008 0.000 0.268 178 G C -0.943 173.931 174.900 -0.042 0.000 1.203 178 G CA -0.506 44.575 45.100 -0.031 0.000 0.835 178 G HN 1.161 nan 8.290 nan 0.000 0.543 179 I N -0.379 120.153 120.570 -0.064 0.000 2.908 179 I HA 0.595 4.770 4.170 0.008 0.000 0.300 179 I C -0.221 175.835 176.117 -0.101 0.000 1.385 179 I CA -0.093 61.151 61.300 -0.092 0.000 1.004 179 I CB 2.145 40.088 38.000 -0.095 0.000 1.309 179 I HN 1.327 nan 8.210 nan 0.000 0.449 180 G N 4.145 112.873 108.800 -0.120 0.000 3.238 180 G HA2 0.400 4.365 3.960 0.008 0.000 0.684 180 G HA3 0.400 4.365 3.960 0.008 0.000 0.684 180 G C 0.470 175.311 174.900 -0.099 0.000 1.156 180 G CA -0.184 44.855 45.100 -0.102 0.000 1.048 180 G HN 1.961 nan 8.290 nan 0.000 0.462 181 G N -0.481 108.248 108.800 -0.117 0.000 2.176 181 G HA2 -0.023 3.942 3.960 0.008 0.000 0.232 181 G HA3 -0.023 3.942 3.960 0.008 0.000 0.232 181 G C 0.429 175.204 174.900 -0.208 0.000 0.986 181 G CA 0.386 45.439 45.100 -0.079 0.000 0.643 181 G HN 1.623 nan 8.290 nan 0.000 0.522 182 L N 3.021 124.038 121.223 -0.344 0.000 2.433 182 L HA 0.530 4.874 4.340 0.008 0.000 0.275 182 L C 0.615 177.116 176.870 -0.615 0.000 1.128 182 L CA -0.068 54.564 54.840 -0.347 0.000 0.875 182 L CB -0.062 41.856 42.059 -0.234 0.000 1.171 182 L HN 0.298 nan 8.230 nan 0.000 0.463 183 H N 3.802 122.835 119.070 -0.062 0.000 2.941 183 H HA 0.324 4.885 4.556 0.008 0.000 0.344 183 H C -1.851 173.440 175.328 -0.061 0.000 1.235 183 H CA -1.759 54.255 56.048 -0.056 0.000 1.149 183 H CB 1.085 30.818 29.762 -0.049 0.000 1.885 183 H HN 0.158 nan 8.280 nan 0.000 0.558 184 P HA -0.162 nan 4.420 nan 0.000 0.221 184 P C 0.700 178.001 177.300 0.001 0.000 1.141 184 P CA 1.860 64.971 63.100 0.019 0.000 0.794 184 P CB 0.020 31.733 31.700 0.022 0.000 0.764 185 D N -1.933 118.481 120.400 0.022 0.000 2.339 185 D HA -0.058 4.587 4.640 0.008 0.000 0.217 185 D C 0.959 177.247 176.300 -0.019 0.000 1.050 185 D CA 0.181 54.183 54.000 0.002 0.000 0.856 185 D CB -0.590 40.212 40.800 0.002 0.000 0.922 185 D HN 0.126 nan 8.370 nan 0.000 0.518 186 N N -0.422 118.253 118.700 -0.042 0.000 2.082 186 N HA 0.100 4.845 4.740 0.008 0.000 0.228 186 N C 0.913 176.334 175.510 -0.149 0.000 1.341 186 N CA -0.277 52.725 53.050 -0.079 0.000 0.873 186 N CB -0.582 37.881 38.487 -0.040 0.000 1.137 186 N HN 0.217 nan 8.380 nan 0.000 0.505 187 I N 1.593 122.065 120.570 -0.163 0.000 2.277 187 I HA -0.161 4.013 4.170 0.008 0.000 0.243 187 I C 2.169 178.080 176.117 -0.342 0.000 1.094 187 I CA 1.258 62.436 61.300 -0.203 0.000 1.393 187 I CB 0.011 37.922 38.000 -0.149 0.000 1.078 187 I HN 0.235 nan 8.210 nan 0.000 0.417 188 E N 1.081 121.015 120.200 -0.444 0.000 2.106 188 E HA -0.291 4.064 4.350 0.008 0.000 0.192 188 E C 2.186 178.278 176.600 -0.847 0.000 0.984 188 E CA 0.929 56.862 56.400 -0.777 0.000 0.806 188 E CB -0.504 28.733 29.700 -0.771 0.000 0.750 188 E HN 0.430 nan 8.360 nan 0.000 0.458 189 R N 1.376 121.489 120.500 -0.646 0.000 2.120 189 R HA -0.109 4.236 4.340 0.008 0.000 0.234 189 R C 2.081 178.270 176.300 -0.184 0.000 1.123 189 R CA 1.118 57.046 56.100 -0.286 0.000 0.975 189 R CB -0.048 30.178 30.300 -0.123 0.000 0.866 189 R HN 0.104 nan 8.270 nan 0.000 0.446 190 V N 0.625 120.396 119.914 -0.239 0.000 2.407 190 V HA -0.165 3.960 4.120 0.008 0.000 0.245 190 V C 2.103 178.073 176.094 -0.206 0.000 1.041 190 V CA 0.971 63.158 62.300 -0.188 0.000 1.040 190 V CB -0.288 31.437 31.823 -0.164 0.000 0.671 190 V HN 0.243 nan 8.190 nan 0.000 0.455 191 L N -0.781 120.253 121.223 -0.316 0.000 2.046 191 L HA -0.190 4.155 4.340 0.008 0.000 0.208 191 L C 2.198 178.956 176.870 -0.186 0.000 1.077 191 L CA 2.000 56.644 54.840 -0.326 0.000 0.747 191 L CB -1.281 40.371 42.059 -0.678 0.000 0.896 191 L HN 0.470 nan 8.230 nan 0.000 0.432 192 Y N 0.770 120.844 120.300 -0.377 0.000 2.109 192 Y HA -0.281 4.273 4.550 0.007 0.000 0.285 192 Y C 2.512 178.362 175.900 -0.084 0.000 1.131 192 Y CA 1.651 59.703 58.100 -0.081 0.000 1.121 192 Y CB 0.136 38.625 38.460 0.048 0.000 0.987 192 Y HN 0.402 nan 8.280 nan 0.000 0.495 193 Q N -1.122 118.517 119.800 -0.268 0.000 2.360 193 Q HA 0.097 4.442 4.340 0.008 0.000 0.202 193 Q C 0.112 175.948 176.000 -0.273 0.000 0.915 193 Q CA 0.087 55.646 55.803 -0.408 0.000 0.943 193 Q CB -0.128 28.388 28.738 -0.370 0.000 1.064 193 Q HN 0.301 nan 8.270 nan 0.000 0.511 194 C N 2.880 122.070 119.300 -0.183 0.000 2.484 194 C HA 0.483 4.948 4.460 0.008 0.000 0.494 194 C C 0.305 175.235 174.990 -0.099 0.000 1.052 194 C CA -0.859 58.078 59.018 -0.136 0.000 1.307 194 C CB -1.274 26.400 27.740 -0.110 0.000 1.464 194 C HN 0.442 nan 8.230 nan 0.000 0.564 195 V N 0.494 120.344 119.914 -0.108 0.000 3.074 195 V HA 0.738 4.863 4.120 0.008 0.000 0.314 195 V C 0.052 176.162 176.094 0.027 0.000 1.117 195 V CA -0.481 61.803 62.300 -0.026 0.000 1.014 195 V CB 1.731 33.558 31.823 0.007 0.000 1.057 195 V HN 0.320 nan 8.190 nan 0.000 0.438 196 S N 1.365 117.101 115.700 0.060 0.000 2.579 196 S HA 0.197 4.672 4.470 0.008 0.000 0.275 196 S C 1.413 176.094 174.600 0.134 0.000 1.345 196 S CA 0.419 58.653 58.200 0.056 0.000 1.031 196 S CB 0.953 64.168 63.200 0.025 0.000 0.892 196 S HN 1.004 nan 8.310 nan 0.000 0.529 197 S N 2.711 118.452 115.700 0.069 0.000 2.382 197 S HA -0.148 4.327 4.470 0.008 0.000 0.228 197 S C 1.640 176.157 174.600 -0.139 0.000 1.027 197 S CA 1.596 59.816 58.200 0.033 0.000 0.991 197 S CB -0.546 62.643 63.200 -0.018 0.000 0.823 197 S HN 0.917 nan 8.310 nan 0.000 0.469 198 N N 0.950 119.595 118.700 -0.091 0.000 2.521 198 N HA 0.119 4.864 4.740 0.008 0.000 0.188 198 N C 1.085 176.529 175.510 -0.109 0.000 1.146 198 N CA 0.967 53.940 53.050 -0.128 0.000 0.893 198 N CB -0.733 37.710 38.487 -0.074 0.000 0.975 198 N HN 0.371 nan 8.380 nan 0.000 0.451 199 G N 0.151 108.940 108.800 -0.018 0.000 2.189 199 G HA2 -0.392 3.573 3.960 0.008 0.000 0.267 199 G HA3 -0.392 3.573 3.960 0.008 0.000 0.267 199 G C 0.958 175.905 174.900 0.078 0.000 0.975 199 G CA 0.702 45.868 45.100 0.110 0.000 0.644 199 G HN 0.492 nan 8.290 nan 0.000 0.537 200 K N -0.505 119.914 120.400 0.031 0.000 2.243 200 K HA 0.076 4.401 4.320 0.008 0.000 0.201 200 K C 1.332 177.949 176.600 0.029 0.000 1.051 200 K CA 0.529 56.830 56.287 0.024 0.000 0.970 200 K CB 0.223 32.725 32.500 0.003 0.000 0.755 200 K HN 0.350 nan 8.250 nan 0.000 0.465 201 R N 1.062 121.579 120.500 0.029 0.000 2.502 201 R HA 0.139 4.483 4.340 0.008 0.000 0.300 201 R C -0.930 175.381 176.300 0.018 0.000 0.984 201 R CA -0.175 55.935 56.100 0.016 0.000 0.882 201 R CB 1.586 31.881 30.300 -0.008 0.000 1.180 201 R HN 0.024 nan 8.270 nan 0.000 0.444 202 S N 4.062 119.773 115.700 0.020 0.000 2.795 202 S HA 0.525 5.000 4.470 0.008 0.000 0.308 202 S C 0.212 174.808 174.600 -0.006 0.000 1.098 202 S CA -0.925 57.282 58.200 0.012 0.000 0.934 202 S CB 0.721 63.944 63.200 0.040 0.000 1.300 202 S HN 0.480 nan 8.310 nan 0.000 0.566 203 L N 1.298 122.514 121.223 -0.012 0.000 2.439 203 L HA 0.223 4.568 4.340 0.008 0.000 0.269 203 L C 0.790 177.656 176.870 -0.006 0.000 1.179 203 L CA -0.120 54.707 54.840 -0.022 0.000 0.828 203 L CB 0.274 42.313 42.059 -0.033 0.000 1.106 203 L HN 0.753 nan 8.230 nan 0.000 0.467 204 D N 1.286 121.672 120.400 -0.023 0.000 2.354 204 D HA 0.169 4.813 4.640 0.008 0.000 0.209 204 D C 0.615 176.948 176.300 0.054 0.000 1.015 204 D CA 0.521 54.518 54.000 -0.005 0.000 0.867 204 D CB 1.140 41.884 40.800 -0.094 0.000 0.933 204 D HN 0.735 nan 8.370 nan 0.000 0.520 205 G N 0.040 108.868 108.800 0.048 0.000 2.342 205 G HA2 0.422 4.387 3.960 0.008 0.000 0.297 205 G HA3 0.422 4.387 3.960 0.008 0.000 0.297 205 G C -1.837 173.096 174.900 0.054 0.000 1.313 205 G CA -0.735 44.411 45.100 0.077 0.000 0.830 205 G HN -0.006 nan 8.290 nan 0.000 0.506 206 I N -0.181 120.422 120.570 0.056 0.000 2.545 206 I HA 0.408 4.583 4.170 0.008 0.000 0.292 206 I C -0.580 175.549 176.117 0.021 0.000 1.040 206 I CA -0.609 60.699 61.300 0.013 0.000 1.068 206 I CB 2.181 40.161 38.000 -0.033 0.000 1.251 206 I HN 0.468 nan 8.210 nan 0.000 0.424 207 C N 6.327 125.608 119.300 -0.031 0.000 2.329 207 C HA 0.670 5.135 4.460 0.008 0.000 0.329 207 C C 0.072 174.970 174.990 -0.154 0.000 1.275 207 C CA -0.462 58.491 59.018 -0.109 0.000 1.726 207 C CB 0.910 28.547 27.740 -0.172 0.000 2.291 207 C HN 0.513 nan 8.230 nan 0.000 0.514 208 V N 3.683 123.499 119.914 -0.164 0.000 2.735 208 V HA 0.810 4.935 4.120 0.008 0.000 0.310 208 V C -0.349 175.650 176.094 -0.160 0.000 1.061 208 V CA -0.435 61.763 62.300 -0.169 0.000 0.913 208 V CB 1.370 33.111 31.823 -0.137 0.000 1.005 208 V HN 0.586 nan 8.190 nan 0.000 0.428 209 V N 2.424 122.252 119.914 -0.143 0.000 3.050 209 V HA 0.034 4.159 4.120 0.008 0.000 0.223 209 V C 2.583 178.642 176.094 -0.058 0.000 1.162 209 V CA 1.565 63.803 62.300 -0.103 0.000 1.247 209 V CB 0.158 31.923 31.823 -0.097 0.000 1.125 209 V HN 1.100 nan 8.190 nan 0.000 0.508 210 S N 0.777 116.460 115.700 -0.029 0.000 2.374 210 S HA -0.334 4.141 4.470 0.008 0.000 0.227 210 S C 1.646 176.288 174.600 0.069 0.000 1.037 210 S CA 2.361 60.584 58.200 0.038 0.000 1.024 210 S CB -0.761 62.502 63.200 0.105 0.000 0.861 210 S HN 0.615 nan 8.310 nan 0.000 0.456 211 D N 0.768 121.212 120.400 0.074 0.000 2.182 211 D HA -0.019 4.626 4.640 0.008 0.000 0.201 211 D C 1.611 177.931 176.300 0.034 0.000 0.986 211 D CA 1.510 55.574 54.000 0.107 0.000 0.847 211 D CB -0.136 40.706 40.800 0.071 0.000 0.942 211 D HN 0.601 nan 8.370 nan 0.000 0.467 212 I N -0.752 119.815 120.570 -0.005 0.000 3.136 212 I HA -0.066 4.109 4.170 0.008 0.000 0.262 212 I C 1.729 177.836 176.117 -0.017 0.000 1.132 212 I CA -0.207 61.083 61.300 -0.017 0.000 1.450 212 I CB 0.209 38.188 38.000 -0.035 0.000 1.315 212 I HN -0.033 nan 8.210 nan 0.000 0.460 213 I N 1.644 122.200 120.570 -0.022 0.000 2.127 213 I HA -0.241 3.934 4.170 0.008 0.000 0.241 213 I C 2.183 178.296 176.117 -0.008 0.000 1.075 213 I CA 1.591 62.879 61.300 -0.019 0.000 1.334 213 I CB -1.389 36.596 38.000 -0.026 0.000 1.040 213 I HN 0.141 nan 8.210 nan 0.000 0.405 214 A N 0.316 123.135 122.820 -0.002 0.000 2.503 214 A HA 0.185 4.510 4.320 0.008 0.000 0.263 214 A C 0.966 178.550 177.584 0.001 0.000 1.360 214 A CA 0.067 52.104 52.037 0.000 0.000 0.969 214 A CB -0.553 18.449 19.000 0.003 0.000 1.000 214 A HN 0.283 nan 8.150 nan 0.000 0.530 215 S N -0.625 115.075 115.700 -0.000 0.000 2.541 215 S HA 0.506 4.981 4.470 0.008 0.000 0.283 215 S C 1.043 175.641 174.600 -0.003 0.000 1.196 215 S CA -0.674 57.525 58.200 -0.001 0.000 1.062 215 S CB 0.527 63.727 63.200 -0.000 0.000 1.009 215 S HN 0.412 nan 8.310 nan 0.000 0.502 216 L N 2.168 123.388 121.223 -0.004 0.000 2.376 216 L HA 0.177 4.522 4.340 0.008 0.000 0.219 216 L C 0.476 177.345 176.870 -0.002 0.000 1.133 216 L CA 0.695 55.533 54.840 -0.003 0.000 0.816 216 L CB -0.093 41.963 42.059 -0.006 0.000 0.933 216 L HN 0.570 nan 8.230 nan 0.000 0.449 217 D N -0.601 119.798 120.400 -0.003 0.000 2.364 217 D HA 0.302 4.947 4.640 0.008 0.000 0.251 217 D C 0.628 176.925 176.300 -0.004 0.000 1.282 217 D CA -0.032 53.966 54.000 -0.002 0.000 0.927 217 D CB 1.492 42.291 40.800 -0.002 0.000 1.267 217 D HN -0.010 nan 8.370 nan 0.000 0.531 218 A N 2.466 125.282 122.820 -0.007 0.000 1.969 218 A HA 0.071 4.396 4.320 0.008 0.000 0.218 218 A C 2.106 179.680 177.584 -0.017 0.000 1.169 218 A CA 1.704 53.733 52.037 -0.013 0.000 0.635 218 A CB -0.203 18.785 19.000 -0.019 0.000 0.810 218 A HN 0.538 nan 8.150 nan 0.000 0.445 219 A N 0.008 122.821 122.820 -0.013 0.000 1.877 219 A HA -0.166 4.159 4.320 0.008 0.000 0.216 219 A C 2.136 179.715 177.584 -0.009 0.000 1.186 219 A CA 1.984 54.014 52.037 -0.013 0.000 0.620 219 A CB -0.438 18.558 19.000 -0.006 0.000 0.822 219 A HN 0.555 nan 8.150 nan 0.000 0.443 220 K N -0.387 120.010 120.400 -0.006 0.000 2.001 220 K HA -0.095 4.230 4.320 0.008 0.000 0.208 220 K C 2.206 178.803 176.600 -0.004 0.000 1.048 220 K CA 1.546 57.831 56.287 -0.003 0.000 0.932 220 K CB -0.269 32.230 32.500 -0.002 0.000 0.715 220 K HN 0.361 nan 8.250 nan 0.000 0.437 221 S N 0.123 115.821 115.700 -0.004 0.000 2.420 221 S HA -0.125 4.350 4.470 0.008 0.000 0.237 221 S C 1.723 176.320 174.600 -0.005 0.000 1.023 221 S CA 1.786 59.986 58.200 -0.001 0.000 0.991 221 S CB -0.256 62.945 63.200 0.002 0.000 0.792 221 S HN 0.471 nan 8.310 nan 0.000 0.488 222 T N 1.501 116.048 114.554 -0.012 0.000 2.852 222 T HA 0.025 4.380 4.350 0.008 0.000 0.256 222 T C 2.445 177.139 174.700 -0.011 0.000 1.038 222 T CA 1.515 63.605 62.100 -0.017 0.000 1.141 222 T CB -0.462 68.389 68.868 -0.027 0.000 0.869 222 T HN 0.553 nan 8.240 nan 0.000 0.439 223 K N 1.562 121.957 120.400 -0.008 0.000 2.059 223 K HA -0.117 4.208 4.320 0.008 0.000 0.212 223 K C 2.105 178.705 176.600 0.001 0.000 1.050 223 K CA 1.819 58.104 56.287 -0.003 0.000 0.927 223 K CB -1.438 31.061 32.500 -0.001 0.000 0.714 223 K HN 0.491 nan 8.250 nan 0.000 0.447 224 I N 0.497 121.068 120.570 0.001 0.000 2.069 224 I HA -0.310 3.864 4.170 0.008 0.000 0.237 224 I C 2.602 178.722 176.117 0.004 0.000 1.053 224 I CA 1.788 63.091 61.300 0.005 0.000 1.311 224 I CB -0.327 37.676 38.000 0.005 0.000 1.030 224 I HN 0.273 nan 8.210 nan 0.000 0.398 225 L N -0.189 121.033 121.223 -0.002 0.000 2.129 225 L HA -0.248 4.096 4.340 0.008 0.000 0.212 225 L C 2.759 179.629 176.870 -0.000 0.000 1.087 225 L CA 0.995 55.830 54.840 -0.009 0.000 0.757 225 L CB -0.788 41.260 42.059 -0.019 0.000 0.896 225 L HN 0.280 nan 8.230 nan 0.000 0.434 226 R N 0.611 121.113 120.500 0.002 0.000 2.075 226 R HA -0.112 4.232 4.340 0.008 0.000 0.230 226 R C 2.320 178.633 176.300 0.022 0.000 1.140 226 R CA 1.646 57.751 56.100 0.009 0.000 0.928 226 R CB -1.408 28.894 30.300 0.004 0.000 0.834 226 R HN 0.403 nan 8.270 nan 0.000 0.429 227 G N 1.836 110.648 108.800 0.020 0.000 2.649 227 G HA2 -0.296 3.668 3.960 0.008 0.000 0.220 227 G HA3 -0.296 3.668 3.960 0.008 0.000 0.220 227 G C 1.425 176.355 174.900 0.051 0.000 1.189 227 G CA 1.121 46.238 45.100 0.029 0.000 0.777 227 G HN 0.188 nan 8.290 nan 0.000 0.602 228 L N 0.625 121.877 121.223 0.048 0.000 1.971 228 L HA -0.064 4.281 4.340 0.008 0.000 0.215 228 L C 2.965 179.908 176.870 0.123 0.000 1.072 228 L CA 1.271 56.154 54.840 0.072 0.000 0.758 228 L CB -1.071 40.991 42.059 0.005 0.000 0.889 228 L HN 0.274 nan 8.230 nan 0.000 0.433 229 I N -0.014 120.600 120.570 0.072 0.000 2.226 229 I HA -0.282 3.893 4.170 0.008 0.000 0.245 229 I C 1.559 177.757 176.117 0.136 0.000 1.100 229 I CA 1.635 62.990 61.300 0.091 0.000 1.374 229 I CB -0.362 37.664 38.000 0.043 0.000 1.057 229 I HN 0.417 nan 8.210 nan 0.000 0.413 230 D N 0.019 120.471 120.400 0.087 0.000 2.339 230 D HA -0.019 4.626 4.640 0.008 0.000 0.217 230 D C 0.831 177.153 176.300 0.038 0.000 1.050 230 D CA -0.133 53.904 54.000 0.062 0.000 0.856 230 D CB -0.189 40.632 40.800 0.035 0.000 0.922 230 D HN 0.147 nan 8.370 nan 0.000 0.518 231 K N -0.417 120.016 120.400 0.056 0.000 2.219 231 K HA 0.225 4.550 4.320 0.008 0.000 0.258 231 K C 0.300 176.771 176.600 -0.214 0.000 1.008 231 K CA -0.093 56.180 56.287 -0.024 0.000 0.928 231 K CB 0.908 33.434 32.500 0.044 0.000 0.983 231 K HN -0.102 nan 8.250 nan 0.000 0.484 232 T N 1.438 115.779 114.554 -0.356 0.000 3.231 232 T HA 0.100 4.455 4.350 0.008 0.000 0.292 232 T C -1.518 172.791 174.700 -0.652 0.000 1.001 232 T CA -0.378 61.400 62.100 -0.536 0.000 0.920 232 T CB -0.112 68.620 68.868 -0.228 0.000 1.140 232 T HN 0.726 nan 8.240 nan 0.000 0.525 233 D N 0.321 120.342 120.400 -0.632 0.000 2.966 233 D HA 0.124 4.769 4.640 0.008 0.000 0.222 233 D C -1.919 174.347 176.300 -0.058 0.000 1.292 233 D CA -0.391 53.429 54.000 -0.301 0.000 0.907 233 D CB 1.573 42.279 40.800 -0.157 0.000 1.621 233 D HN 0.066 nan 8.370 nan 0.000 0.557 234 Y N 3.965 124.187 120.300 -0.130 0.000 2.686 234 Y HA 0.322 4.877 4.550 0.008 0.000 0.331 234 Y C -0.704 175.141 175.900 -0.092 0.000 0.996 234 Y CA -1.025 57.058 58.100 -0.029 0.000 1.293 234 Y CB 0.662 39.125 38.460 0.005 0.000 1.092 234 Y HN 0.126 nan 8.280 nan 0.000 0.524 235 K N 7.192 127.492 120.400 -0.167 0.000 2.167 235 K HA 0.032 4.357 4.320 0.008 0.000 0.275 235 K C 0.463 176.788 176.600 -0.458 0.000 1.103 235 K CA 0.085 56.165 56.287 -0.345 0.000 0.963 235 K CB -0.672 31.711 32.500 -0.196 0.000 1.243 235 K HN 0.791 nan 8.250 nan 0.000 0.407 236 F N 0.420 119.937 119.950 -0.721 0.000 2.743 236 F HA 0.172 4.704 4.527 0.007 0.000 0.297 236 F C 0.457 176.119 175.800 -0.230 0.000 1.131 236 F CA -0.579 57.044 58.000 -0.627 0.000 1.426 236 F CB 0.404 38.907 39.000 -0.828 0.000 1.116 236 F HN 0.013 nan 8.300 nan 0.000 0.583 237 V N 1.419 120.945 119.914 -0.647 0.000 2.777 237 V HA 0.328 4.453 4.120 0.008 0.000 0.306 237 V C -0.945 174.966 176.094 -0.306 0.000 1.112 237 V CA -0.918 61.162 62.300 -0.366 0.000 0.917 237 V CB 1.751 33.361 31.823 -0.356 0.000 1.018 237 V HN 0.155 nan 8.190 nan 0.000 0.426 238 N N 5.799 124.408 118.700 -0.152 0.000 3.210 238 N HA 0.358 5.103 4.740 0.008 0.000 0.314 238 N C -0.791 174.667 175.510 -0.088 0.000 1.291 238 N CA 0.308 53.289 53.050 -0.115 0.000 1.202 238 N CB -0.638 37.803 38.487 -0.077 0.000 1.475 238 N HN 0.606 nan 8.380 nan 0.000 0.554 239 I N -0.682 119.816 120.570 -0.121 0.000 2.644 239 I HA 0.303 4.478 4.170 0.008 0.000 0.291 239 I C 0.643 176.705 176.117 -0.092 0.000 1.180 239 I CA -1.506 59.754 61.300 -0.068 0.000 1.040 239 I CB 2.008 39.988 38.000 -0.034 0.000 1.255 239 I HN 0.062 nan 8.210 nan 0.000 0.422 240 G N 5.558 114.331 108.800 -0.044 0.000 2.178 240 G HA2 0.140 4.105 3.960 0.008 0.000 0.244 240 G HA3 0.140 4.105 3.960 0.008 0.000 0.244 240 G C 0.403 175.281 174.900 -0.037 0.000 1.213 240 G CA -0.025 45.052 45.100 -0.038 0.000 0.912 240 G HN 0.674 nan 8.290 nan 0.000 0.474 241 L N 2.354 123.541 121.223 -0.059 0.000 2.700 241 L HA 0.143 4.488 4.340 0.008 0.000 0.234 241 L C 1.704 178.576 176.870 0.003 0.000 1.156 241 L CA -0.241 54.578 54.840 -0.036 0.000 0.946 241 L CB 0.018 42.032 42.059 -0.076 0.000 1.216 241 L HN 0.510 nan 8.230 nan 0.000 0.493 242 S N 0.121 115.826 115.700 0.008 0.000 2.558 242 S HA -0.006 4.469 4.470 0.008 0.000 0.287 242 S C 0.562 175.177 174.600 0.025 0.000 1.321 242 S CA 0.060 58.272 58.200 0.021 0.000 1.048 242 S CB 0.454 63.673 63.200 0.032 0.000 0.844 242 S HN 0.159 nan 8.310 nan 0.000 0.512 243 T N 6.333 120.903 114.554 0.027 0.000 2.761 243 T HA 0.233 4.587 4.350 0.008 0.000 0.296 243 T C -0.348 174.383 174.700 0.052 0.000 0.934 243 T CA -0.338 61.776 62.100 0.023 0.000 1.091 243 T CB 0.215 69.096 68.868 0.023 0.000 0.896 243 T HN 0.337 nan 8.240 nan 0.000 0.515 244 K N 4.027 124.470 120.400 0.072 0.000 2.339 244 K HA 0.338 4.663 4.320 0.008 0.000 0.264 244 K C 0.471 177.190 176.600 0.198 0.000 0.986 244 K CA -0.652 55.718 56.287 0.137 0.000 0.866 244 K CB 1.394 33.943 32.500 0.082 0.000 1.103 244 K HN 0.434 nan 8.250 nan 0.000 0.441 245 N N 0.389 119.198 118.700 0.181 0.000 2.325 245 N HA 0.007 4.752 4.740 0.008 0.000 0.182 245 N C -0.185 175.495 175.510 0.283 0.000 1.088 245 N CA 0.155 53.325 53.050 0.199 0.000 0.879 245 N CB 0.571 39.124 38.487 0.110 0.000 0.983 245 N HN 0.327 nan 8.380 nan 0.000 0.471 246 S N 1.368 117.224 115.700 0.260 0.000 2.610 246 S HA 0.302 4.777 4.470 0.008 0.000 0.273 246 S C 0.398 175.151 174.600 0.256 0.000 1.274 246 S CA -0.714 57.637 58.200 0.252 0.000 1.023 246 S CB 1.466 64.771 63.200 0.175 0.000 0.962 246 S HN -0.013 nan 8.310 nan 0.000 0.523 247 L N 1.923 123.238 121.223 0.154 0.000 2.479 247 L HA 0.177 4.522 4.340 0.008 0.000 0.270 247 L C 1.007 177.897 176.870 0.032 0.000 1.236 247 L CA 0.600 55.459 54.840 0.032 0.000 0.823 247 L CB -0.564 41.458 42.059 -0.061 0.000 1.098 247 L HN 0.647 nan 8.230 nan 0.000 0.500 248 T N 1.119 115.654 114.554 -0.032 0.000 2.738 248 T HA 0.216 4.571 4.350 0.008 0.000 0.294 248 T C 0.635 175.233 174.700 -0.170 0.000 0.914 248 T CA -0.471 61.522 62.100 -0.178 0.000 1.052 248 T CB -0.145 68.647 68.868 -0.127 0.000 0.897 248 T HN 0.762 nan 8.240 nan 0.000 0.522 249 T N 1.298 115.735 114.554 -0.196 0.000 2.855 249 T HA 0.038 4.393 4.350 0.008 0.000 0.314 249 T C 1.676 176.274 174.700 -0.170 0.000 1.077 249 T CA -0.340 61.671 62.100 -0.148 0.000 1.095 249 T CB 0.588 69.381 68.868 -0.124 0.000 0.987 249 T HN 0.387 nan 8.240 nan 0.000 0.546 250 T N 0.807 115.263 114.554 -0.164 0.000 2.915 250 T HA -0.076 4.279 4.350 0.008 0.000 0.269 250 T C 1.452 176.032 174.700 -0.200 0.000 1.071 250 T CA 1.281 63.252 62.100 -0.215 0.000 1.132 250 T CB -0.469 68.269 68.868 -0.217 0.000 0.878 250 T HN 0.650 nan 8.240 nan 0.000 0.479 251 D N 1.010 121.319 120.400 -0.151 0.000 2.123 251 D HA -0.034 4.611 4.640 0.008 0.000 0.200 251 D C 2.194 178.420 176.300 -0.124 0.000 0.976 251 D CA 0.917 54.843 54.000 -0.124 0.000 0.831 251 D CB -0.121 40.622 40.800 -0.094 0.000 0.974 251 D HN 0.519 nan 8.370 nan 0.000 0.469 252 E N 0.343 120.452 120.200 -0.152 0.000 2.072 252 E HA -0.093 4.261 4.350 0.008 0.000 0.191 252 E C 2.347 178.867 176.600 -0.133 0.000 0.985 252 E CA 0.460 56.760 56.400 -0.167 0.000 0.801 252 E CB 0.011 29.525 29.700 -0.310 0.000 0.750 252 E HN 0.288 nan 8.360 nan 0.000 0.452 253 I N 1.065 121.546 120.570 -0.148 0.000 2.226 253 I HA -0.320 3.855 4.170 0.008 0.000 0.245 253 I C 2.786 178.854 176.117 -0.081 0.000 1.100 253 I CA 1.290 62.529 61.300 -0.101 0.000 1.374 253 I CB -0.266 37.639 38.000 -0.158 0.000 1.057 253 I HN 0.173 nan 8.210 nan 0.000 0.413 254 Q N 0.288 120.010 119.800 -0.131 0.000 2.119 254 Q HA -0.203 4.142 4.340 0.008 0.000 0.201 254 Q C 2.336 178.304 176.000 -0.053 0.000 0.972 254 Q CA 1.902 57.642 55.803 -0.105 0.000 0.847 254 Q CB 0.002 28.659 28.738 -0.136 0.000 0.903 254 Q HN 0.322 nan 8.270 nan 0.000 0.433 255 S N -0.229 115.438 115.700 -0.054 0.000 2.368 255 S HA -0.106 4.369 4.470 0.008 0.000 0.224 255 S C 1.829 176.423 174.600 -0.011 0.000 1.029 255 S CA 0.946 59.127 58.200 -0.032 0.000 0.988 255 S CB -0.206 62.974 63.200 -0.034 0.000 0.838 255 S HN 0.410 nan 8.310 nan 0.000 0.462 256 I N 2.230 122.798 120.570 -0.005 0.000 2.091 256 I HA -0.201 3.974 4.170 0.008 0.000 0.239 256 I C 2.268 178.401 176.117 0.027 0.000 1.061 256 I CA 1.462 62.776 61.300 0.022 0.000 1.317 256 I CB -1.590 36.433 38.000 0.039 0.000 1.031 256 I HN 0.355 nan 8.210 nan 0.000 0.401 257 I N 0.371 120.965 120.570 0.040 0.000 2.208 257 I HA -0.290 3.885 4.170 0.008 0.000 0.245 257 I C 2.595 178.722 176.117 0.018 0.000 1.097 257 I CA 1.239 62.569 61.300 0.050 0.000 1.363 257 I CB -0.402 37.657 38.000 0.098 0.000 1.051 257 I HN 0.181 nan 8.210 nan 0.000 0.413 258 S N 0.943 116.645 115.700 0.003 0.000 2.365 258 S HA -0.199 4.276 4.470 0.008 0.000 0.225 258 S C 1.804 176.395 174.600 -0.016 0.000 1.039 258 S CA 1.503 59.697 58.200 -0.010 0.000 1.033 258 S CB -0.470 62.721 63.200 -0.015 0.000 0.887 258 S HN 0.449 nan 8.310 nan 0.000 0.447 259 N N 0.901 119.593 118.700 -0.013 0.000 2.061 259 N HA -0.127 4.618 4.740 0.008 0.000 0.193 259 N C 2.124 177.604 175.510 -0.051 0.000 1.030 259 N CA 1.960 54.995 53.050 -0.025 0.000 0.856 259 N CB -0.841 37.642 38.487 -0.007 0.000 1.023 259 N HN 0.653 nan 8.380 nan 0.000 0.424 260 T N -0.405 114.131 114.554 -0.030 0.000 2.942 260 T HA 0.055 4.410 4.350 0.008 0.000 0.265 260 T C 2.200 176.874 174.700 -0.044 0.000 1.062 260 T CA 0.383 62.458 62.100 -0.042 0.000 1.139 260 T CB -0.213 68.654 68.868 -0.003 0.000 0.883 260 T HN 0.087 nan 8.240 nan 0.000 0.468 261 L N 0.606 121.811 121.223 -0.030 0.000 2.083 261 L HA -0.003 4.342 4.340 0.008 0.000 0.209 261 L C 2.930 179.777 176.870 -0.039 0.000 1.083 261 L CA 1.855 56.677 54.840 -0.030 0.000 0.752 261 L CB -0.435 41.606 42.059 -0.029 0.000 0.899 261 L HN 0.340 nan 8.230 nan 0.000 0.433 262 K N 0.231 120.601 120.400 -0.050 0.000 2.076 262 K HA -0.085 4.240 4.320 0.008 0.000 0.204 262 K C 2.095 178.647 176.600 -0.081 0.000 1.051 262 K CA 1.132 57.388 56.287 -0.052 0.000 0.949 262 K CB -0.061 32.413 32.500 -0.044 0.000 0.726 262 K HN 0.194 nan 8.250 nan 0.000 0.443 263 A N 1.290 124.016 122.820 -0.156 0.000 2.014 263 A HA -0.063 4.261 4.320 0.008 0.000 0.218 263 A C 0.865 178.335 177.584 -0.190 0.000 1.163 263 A CA 0.983 52.837 52.037 -0.306 0.000 0.652 263 A CB -0.447 18.123 19.000 -0.715 0.000 0.808 263 A HN 0.565 nan 8.150 nan 0.000 0.449 264 R N -1.173 119.262 120.500 -0.108 0.000 3.146 264 R HA -0.126 4.218 4.340 0.008 0.000 0.250 264 R C -2.495 173.799 176.300 -0.009 0.000 0.912 264 R CA 0.362 56.440 56.100 -0.037 0.000 0.633 264 R CB -1.848 28.446 30.300 -0.010 0.000 1.180 264 R HN 0.282 nan 8.270 nan 0.000 0.464 265 P HA -0.041 nan 4.420 nan 0.000 0.269 265 P C -0.437 176.924 177.300 0.100 0.000 1.211 265 P CA -0.187 62.956 63.100 0.071 0.000 0.781 265 P CB 0.460 32.204 31.700 0.073 0.000 0.877 266 L N 3.127 124.434 121.223 0.140 0.000 2.287 266 L HA 0.393 4.738 4.340 0.008 0.000 0.287 266 L C -1.062 175.902 176.870 0.156 0.000 1.022 266 L CA -0.297 54.625 54.840 0.138 0.000 0.814 266 L CB 1.223 43.365 42.059 0.139 0.000 1.217 266 L HN 0.009 nan 8.230 nan 0.000 0.420 267 V N 5.664 125.672 119.914 0.157 0.000 2.284 267 V HA 0.311 4.436 4.120 0.008 0.000 0.274 267 V C 0.103 176.322 176.094 0.208 0.000 1.023 267 V CA -0.510 61.876 62.300 0.144 0.000 0.808 267 V CB 0.886 32.812 31.823 0.170 0.000 1.035 267 V HN 0.834 nan 8.190 nan 0.000 0.445 268 Q N 3.307 123.185 119.800 0.130 0.000 2.297 268 Q HA 0.166 4.510 4.340 0.008 0.000 0.267 268 Q C -0.885 175.152 176.000 0.060 0.000 1.006 268 Q CA -0.107 55.782 55.803 0.144 0.000 0.896 268 Q CB 0.415 29.245 28.738 0.152 0.000 1.186 268 Q HN 0.751 nan 8.270 nan 0.000 0.392 269 H N 4.031 123.113 119.070 0.020 0.000 2.581 269 H HA 0.364 4.925 4.556 0.008 0.000 0.308 269 H C -0.844 174.505 175.328 0.034 0.000 1.040 269 H CA -0.330 55.731 56.048 0.022 0.000 1.231 269 H CB 0.594 30.358 29.762 0.003 0.000 1.396 269 H HN 0.536 nan 8.280 nan 0.000 0.467 270 I N 3.329 123.954 120.570 0.093 0.000 2.328 270 I HA 0.365 4.539 4.170 0.008 0.000 0.287 270 I C 0.292 176.467 176.117 0.097 0.000 1.012 270 I CA -0.047 61.309 61.300 0.094 0.000 1.195 270 I CB 1.080 39.126 38.000 0.076 0.000 1.350 270 I HN 0.565 nan 8.210 nan 0.000 0.464 271 T N 3.406 118.031 114.554 0.118 0.000 2.693 271 T HA 0.340 4.695 4.350 0.008 0.000 0.304 271 T C -0.882 173.886 174.700 0.114 0.000 1.471 271 T CA -0.908 61.271 62.100 0.132 0.000 0.993 271 T CB 0.779 69.814 68.868 0.278 0.000 1.554 271 T HN 0.608 nan 8.240 nan 0.000 0.496 272 N N 0.807 119.572 118.700 0.108 0.000 2.260 272 N HA 0.420 5.165 4.740 0.008 0.000 0.230 272 N C 1.610 177.178 175.510 0.096 0.000 1.323 272 N CA 0.013 53.115 53.050 0.085 0.000 0.897 272 N CB 0.340 38.869 38.487 0.069 0.000 1.146 272 N HN 0.821 nan 8.380 nan 0.000 0.460 273 K N 0.253 120.695 120.400 0.071 0.000 2.025 273 K HA -0.085 4.239 4.320 0.008 0.000 0.207 273 K C 2.148 178.792 176.600 0.074 0.000 1.049 273 K CA 2.016 58.339 56.287 0.059 0.000 0.933 273 K CB -1.659 30.867 32.500 0.043 0.000 0.714 273 K HN 0.543 nan 8.250 nan 0.000 0.438 274 V N -1.458 118.510 119.914 0.091 0.000 2.568 274 V HA -0.256 3.869 4.120 0.008 0.000 0.253 274 V C 2.172 178.374 176.094 0.181 0.000 1.072 274 V CA 2.299 64.668 62.300 0.114 0.000 1.084 274 V CB -1.094 30.794 31.823 0.108 0.000 0.676 274 V HN 0.789 nan 8.190 nan 0.000 0.469 275 H N -0.708 118.412 119.070 0.082 0.000 2.539 275 H HA 0.126 4.687 4.556 0.008 0.000 0.267 275 H C 1.950 177.322 175.328 0.074 0.000 0.982 275 H CA 0.244 56.350 56.048 0.095 0.000 1.146 275 H CB 0.328 30.124 29.762 0.056 0.000 1.382 275 H HN 0.517 nan 8.280 nan 0.000 0.577 276 Q N 0.815 120.577 119.800 -0.064 0.000 1.965 276 Q HA -0.149 4.195 4.340 0.008 0.000 0.200 276 Q C 1.890 177.783 176.000 -0.179 0.000 0.981 276 Q CA 1.213 56.929 55.803 -0.145 0.000 0.834 276 Q CB -0.353 28.356 28.738 -0.049 0.000 0.900 276 Q HN 0.427 nan 8.270 nan 0.000 0.426 277 N N 0.334 118.999 118.700 -0.057 0.000 2.135 277 N HA -0.129 4.616 4.740 0.008 0.000 0.186 277 N C 1.486 177.020 175.510 0.041 0.000 1.027 277 N CA 0.666 53.702 53.050 -0.024 0.000 0.849 277 N CB -0.313 38.179 38.487 0.010 0.000 1.002 277 N HN 0.069 nan 8.380 nan 0.000 0.425 278 F N 1.222 121.116 119.950 -0.092 0.000 2.065 278 F HA -0.004 4.528 4.527 0.008 0.000 0.298 278 F C 2.192 177.941 175.800 -0.085 0.000 1.112 278 F CA 1.791 59.770 58.000 -0.036 0.000 1.212 278 F CB -1.139 37.898 39.000 0.061 0.000 0.975 278 F HN 0.096 nan 8.300 nan 0.000 0.476 279 G N -0.535 108.054 108.800 -0.353 0.000 2.442 279 G HA2 -0.192 3.773 3.960 0.008 0.000 0.219 279 G HA3 -0.192 3.773 3.960 0.008 0.000 0.219 279 G C 1.841 176.504 174.900 -0.394 0.000 1.141 279 G CA 1.192 45.944 45.100 -0.580 0.000 0.763 279 G HN 0.663 nan 8.290 nan 0.000 0.554 280 A N 1.379 123.971 122.820 -0.381 0.000 1.855 280 A HA -0.049 4.276 4.320 0.008 0.000 0.215 280 A C 2.188 179.703 177.584 -0.114 0.000 1.191 280 A CA 1.797 53.656 52.037 -0.297 0.000 0.613 280 A CB -0.639 18.229 19.000 -0.220 0.000 0.829 280 A HN 0.462 nan 8.150 nan 0.000 0.442 281 N N -0.200 118.481 118.700 -0.031 0.000 2.166 281 N HA -0.112 4.633 4.740 0.008 0.000 0.186 281 N C 1.527 177.079 175.510 0.070 0.000 1.019 281 N CA 1.313 54.385 53.050 0.037 0.000 0.856 281 N CB -0.288 38.247 38.487 0.078 0.000 0.993 281 N HN 0.226 nan 8.380 nan 0.000 0.426 282 V N 0.948 120.909 119.914 0.077 0.000 2.252 282 V HA -0.303 3.822 4.120 0.008 0.000 0.249 282 V C 2.194 178.327 176.094 0.065 0.000 1.056 282 V CA 1.990 64.335 62.300 0.075 0.000 1.022 282 V CB -0.901 30.922 31.823 0.001 0.000 0.641 282 V HN 0.436 nan 8.190 nan 0.000 0.445 283 T N 1.418 115.995 114.554 0.039 0.000 2.652 283 T HA -0.181 4.173 4.350 0.008 0.000 0.267 283 T C 1.712 176.447 174.700 0.059 0.000 1.039 283 T CA 2.157 64.294 62.100 0.062 0.000 1.153 283 T CB -0.374 68.533 68.868 0.065 0.000 0.863 283 T HN 0.618 nan 8.240 nan 0.000 0.428 284 L N -0.465 120.785 121.223 0.046 0.000 2.554 284 L HA 0.489 4.834 4.340 0.008 0.000 0.226 284 L C 2.448 179.382 176.870 0.107 0.000 1.137 284 L CA 0.599 55.475 54.840 0.061 0.000 0.863 284 L CB -0.652 41.432 42.059 0.042 0.000 0.985 284 L HN 0.126 nan 8.230 nan 0.000 0.451 285 A N 0.871 123.763 122.820 0.120 0.000 2.066 285 A HA 0.120 4.445 4.320 0.008 0.000 0.218 285 A C 2.030 179.693 177.584 0.132 0.000 1.157 285 A CA 0.699 52.855 52.037 0.199 0.000 0.670 285 A CB -0.345 18.756 19.000 0.168 0.000 0.804 285 A HN 0.494 nan 8.150 nan 0.000 0.453 286 L N -0.591 120.680 121.223 0.080 0.000 2.653 286 L HA 0.176 4.521 4.340 0.008 0.000 0.232 286 L C 1.435 178.321 176.870 0.028 0.000 1.169 286 L CA 0.525 55.391 54.840 0.043 0.000 0.951 286 L CB -0.748 41.340 42.059 0.050 0.000 1.181 286 L HN 0.566 nan 8.230 nan 0.000 0.460 287 G N 1.166 109.989 108.800 0.038 0.000 2.225 287 G HA2 -0.292 3.673 3.960 0.008 0.000 0.267 287 G HA3 -0.292 3.673 3.960 0.008 0.000 0.267 287 G C 0.282 175.196 174.900 0.024 0.000 1.024 287 G CA 0.652 45.766 45.100 0.023 0.000 0.784 287 G HN 0.540 nan 8.290 nan 0.000 0.507 288 S N -1.510 114.213 115.700 0.038 0.000 2.667 288 S HA 0.886 5.361 4.470 0.008 0.000 0.292 288 S C -0.239 174.392 174.600 0.051 0.000 1.126 288 S CA 0.158 58.383 58.200 0.040 0.000 0.881 288 S CB 2.227 65.453 63.200 0.044 0.000 1.132 288 S HN 1.469 nan 8.310 nan 0.000 0.492 289 S N 0.967 116.701 115.700 0.057 0.000 2.501 289 S HA 0.824 5.299 4.470 0.008 0.000 0.301 289 S C -3.120 171.524 174.600 0.072 0.000 1.096 289 S CA -1.410 56.823 58.200 0.054 0.000 1.063 289 S CB 1.311 64.540 63.200 0.048 0.000 1.042 289 S HN 0.700 nan 8.310 nan 0.000 0.494 290 P HA 0.601 nan 4.420 nan 0.000 0.306 290 P C -1.241 176.085 177.300 0.042 0.000 1.399 290 P CA -0.741 62.394 63.100 0.058 0.000 0.992 290 P CB 1.302 32.951 31.700 -0.085 0.000 1.148 291 I N 3.782 124.411 120.570 0.099 0.000 2.404 291 I HA 0.368 4.543 4.170 0.008 0.000 0.293 291 I C 1.081 177.252 176.117 0.091 0.000 0.992 291 I CA -0.925 60.422 61.300 0.079 0.000 1.149 291 I CB 1.850 39.911 38.000 0.102 0.000 1.315 291 I HN 0.089 nan 8.210 nan 0.000 0.446 292 M N 4.333 123.961 119.600 0.046 0.000 3.179 292 M HA 0.154 4.639 4.480 0.008 0.000 0.267 292 M C 0.431 176.770 176.300 0.066 0.000 1.212 292 M CA 0.021 55.356 55.300 0.057 0.000 1.105 292 M CB -0.506 32.096 32.600 0.004 0.000 1.211 292 M HN 0.547 nan 8.290 nan 0.000 0.541 293 S N 1.063 116.811 115.700 0.081 0.000 2.548 293 S HA 0.186 4.660 4.470 0.008 0.000 0.277 293 S C 0.463 175.111 174.600 0.079 0.000 1.315 293 S CA 0.073 58.317 58.200 0.074 0.000 1.050 293 S CB 0.925 64.172 63.200 0.080 0.000 0.918 293 S HN 0.582 nan 8.310 nan 0.000 0.497 294 E N 3.227 123.466 120.200 0.066 0.000 3.157 294 E HA 0.332 4.686 4.350 0.008 0.000 0.203 294 E C -1.269 175.365 176.600 0.057 0.000 0.982 294 E CA -0.063 56.376 56.400 0.066 0.000 1.217 294 E CB 0.355 30.090 29.700 0.059 0.000 1.123 294 E HN 0.650 nan 8.360 nan 0.000 0.457 295 I N 1.199 121.803 120.570 0.057 0.000 2.355 295 I HA 0.128 4.302 4.170 0.008 0.000 0.288 295 I C 1.267 177.411 176.117 0.045 0.000 0.999 295 I CA -0.304 61.023 61.300 0.045 0.000 1.163 295 I CB 1.691 39.713 38.000 0.037 0.000 1.316 295 I HN 0.026 nan 8.210 nan 0.000 0.454 296 Q N 2.633 122.455 119.800 0.037 0.000 2.077 296 Q HA -0.200 4.145 4.340 0.008 0.000 0.206 296 Q C 1.912 177.925 176.000 0.022 0.000 0.989 296 Q CA 2.243 58.064 55.803 0.030 0.000 0.853 296 Q CB -0.050 28.698 28.738 0.017 0.000 0.907 296 Q HN 0.849 nan 8.270 nan 0.000 0.418 297 S N 0.731 116.441 115.700 0.017 0.000 2.440 297 S HA -0.196 4.279 4.470 0.008 0.000 0.240 297 S C 1.500 176.107 174.600 0.012 0.000 1.014 297 S CA 1.266 59.472 58.200 0.011 0.000 0.980 297 S CB -0.138 63.069 63.200 0.010 0.000 0.775 297 S HN 0.370 nan 8.310 nan 0.000 0.499 298 E N 0.405 120.619 120.200 0.023 0.000 2.251 298 E HA -0.003 4.352 4.350 0.008 0.000 0.194 298 E C 2.157 178.774 176.600 0.028 0.000 0.964 298 E CA 0.602 57.017 56.400 0.026 0.000 0.868 298 E CB 0.063 29.786 29.700 0.039 0.000 0.828 298 E HN 0.483 nan 8.360 nan 0.000 0.481 299 V N 0.667 120.607 119.914 0.044 0.000 2.439 299 V HA -0.291 3.834 4.120 0.008 0.000 0.253 299 V C 1.781 177.865 176.094 -0.017 0.000 1.074 299 V CA 1.874 64.212 62.300 0.064 0.000 1.076 299 V CB -0.713 31.171 31.823 0.102 0.000 0.664 299 V HN 0.141 nan 8.190 nan 0.000 0.461 300 N N 0.757 119.437 118.700 -0.032 0.000 2.216 300 N HA -0.114 4.631 4.740 0.008 0.000 0.183 300 N C 1.556 177.017 175.510 -0.082 0.000 1.017 300 N CA 1.659 54.666 53.050 -0.071 0.000 0.861 300 N CB -0.444 38.014 38.487 -0.047 0.000 0.986 300 N HN 0.600 nan 8.380 nan 0.000 0.428 301 D N 0.144 120.517 120.400 -0.045 0.000 2.097 301 D HA -0.083 4.562 4.640 0.008 0.000 0.197 301 D C 1.919 178.194 176.300 -0.041 0.000 0.984 301 D CA 0.559 54.538 54.000 -0.035 0.000 0.826 301 D CB -0.207 40.587 40.800 -0.011 0.000 0.973 301 D HN 0.095 nan 8.370 nan 0.000 0.460 302 L N 1.276 122.484 121.223 -0.024 0.000 2.042 302 L HA -0.107 4.238 4.340 0.008 0.000 0.210 302 L C 2.465 179.281 176.870 -0.090 0.000 1.076 302 L CA 1.303 56.146 54.840 0.004 0.000 0.749 302 L CB -1.170 40.943 42.059 0.091 0.000 0.893 302 L HN -0.042 nan 8.230 nan 0.000 0.432 303 A N -1.015 121.619 122.820 -0.310 0.000 2.067 303 A HA -0.020 4.304 4.320 0.008 0.000 0.219 303 A C 2.387 179.796 177.584 -0.292 0.000 1.158 303 A CA 1.392 53.049 52.037 -0.634 0.000 0.661 303 A CB -0.666 17.769 19.000 -0.941 0.000 0.801 303 A HN 0.368 nan 8.150 nan 0.000 0.452 304 A N -0.448 122.270 122.820 -0.171 0.000 2.119 304 A HA 0.283 4.607 4.320 0.008 0.000 0.216 304 A C 0.918 178.463 177.584 -0.066 0.000 1.152 304 A CA -0.038 51.936 52.037 -0.106 0.000 0.708 304 A CB -0.417 18.537 19.000 -0.077 0.000 0.805 304 A HN 0.454 nan 8.150 nan 0.000 0.460 305 I N 0.616 121.160 120.570 -0.043 0.000 2.710 305 I HA 0.032 4.207 4.170 0.008 0.000 0.286 305 I C -1.254 174.861 176.117 -0.002 0.000 1.181 305 I CA -1.308 59.991 61.300 -0.002 0.000 1.430 305 I CB 0.727 38.746 38.000 0.032 0.000 1.367 305 I HN 0.061 nan 8.210 nan 0.000 0.577 306 P HA -0.210 nan 4.420 nan 0.000 0.218 306 P C 0.358 177.534 177.300 -0.207 0.000 1.152 306 P CA 1.823 64.885 63.100 -0.064 0.000 0.857 306 P CB 0.060 31.787 31.700 0.046 0.000 0.787 307 H N -3.020 116.076 119.070 0.043 0.000 2.637 307 H HA 0.496 5.057 4.556 0.008 0.000 0.245 307 H C 0.092 175.477 175.328 0.095 0.000 1.190 307 H CA -0.498 55.586 56.048 0.060 0.000 0.934 307 H CB -0.127 29.666 29.762 0.052 0.000 1.950 307 H HN 0.022 nan 8.280 nan 0.000 0.614 308 A N 0.838 123.760 122.820 0.171 0.000 2.561 308 A HA 0.338 4.663 4.320 0.008 0.000 0.234 308 A C 0.181 177.969 177.584 0.339 0.000 1.055 308 A CA 0.662 52.850 52.037 0.252 0.000 0.756 308 A CB 0.087 19.211 19.000 0.207 0.000 0.986 308 A HN 0.335 nan 8.150 nan 0.000 0.505 309 T N 1.964 116.706 114.554 0.313 0.000 2.952 309 T HA 0.476 4.830 4.350 0.008 0.000 0.305 309 T C -1.098 173.542 174.700 -0.101 0.000 1.064 309 T CA -0.337 61.850 62.100 0.145 0.000 1.008 309 T CB 1.197 70.123 68.868 0.096 0.000 1.078 309 T HN 0.715 nan 8.240 nan 0.000 0.459 310 L N 3.975 124.950 121.223 -0.413 0.000 2.313 310 L HA 0.675 5.020 4.340 0.008 0.000 0.283 310 L C -1.130 175.570 176.870 -0.285 0.000 1.013 310 L CA -0.711 53.782 54.840 -0.579 0.000 0.816 310 L CB 1.009 42.386 42.059 -1.136 0.000 1.236 310 L HN 0.570 nan 8.230 nan 0.000 0.419 311 L N 6.776 127.836 121.223 -0.271 0.000 2.287 311 L HA 0.475 4.820 4.340 0.008 0.000 0.287 311 L C -1.511 175.264 176.870 -0.159 0.000 1.022 311 L CA -0.531 54.163 54.840 -0.244 0.000 0.814 311 L CB 1.556 43.352 42.059 -0.437 0.000 1.217 311 L HN 0.701 nan 8.230 nan 0.000 0.420 312 L N 6.016 127.192 121.223 -0.079 0.000 2.319 312 L HA 0.454 4.799 4.340 0.008 0.000 0.281 312 L C -0.854 175.992 176.870 -0.040 0.000 1.005 312 L CA -0.347 54.499 54.840 0.010 0.000 0.828 312 L CB 1.461 43.602 42.059 0.137 0.000 1.227 312 L HN 0.616 nan 8.230 nan 0.000 0.415 313 N N 2.353 121.031 118.700 -0.036 0.000 2.354 313 N HA 0.367 5.112 4.740 0.008 0.000 0.287 313 N C -0.632 174.843 175.510 -0.057 0.000 1.016 313 N CA -0.257 52.730 53.050 -0.104 0.000 0.871 313 N CB 2.088 40.530 38.487 -0.075 0.000 1.299 313 N HN 0.420 nan 8.380 nan 0.000 0.482 314 T N 0.967 115.448 114.554 -0.122 0.000 2.788 314 T HA 0.447 4.802 4.350 0.008 0.000 0.287 314 T C 1.143 175.822 174.700 -0.034 0.000 1.007 314 T CA 0.929 62.993 62.100 -0.059 0.000 1.005 314 T CB 0.610 69.407 68.868 -0.118 0.000 1.012 314 T HN 0.688 nan 8.240 nan 0.000 0.530 315 G N 1.107 109.904 108.800 -0.005 0.000 2.234 315 G HA2 -0.308 3.657 3.960 0.008 0.000 0.260 315 G HA3 -0.308 3.657 3.960 0.008 0.000 0.260 315 G C 0.530 175.441 174.900 0.018 0.000 0.987 315 G CA 0.622 45.722 45.100 0.002 0.000 0.625 315 G HN 1.230 nan 8.290 nan 0.000 0.532 316 S N -0.950 114.767 115.700 0.028 0.000 2.592 316 S HA 0.386 4.861 4.470 0.008 0.000 0.256 316 S C 1.537 176.162 174.600 0.043 0.000 1.369 316 S CA 0.631 58.856 58.200 0.042 0.000 0.984 316 S CB 1.693 64.925 63.200 0.055 0.000 0.919 316 S HN 1.392 nan 8.310 nan 0.000 0.576 317 V N 1.174 121.114 119.914 0.044 0.000 3.052 317 V HA 0.306 4.430 4.120 0.008 0.000 0.254 317 V C 1.437 177.559 176.094 0.047 0.000 1.100 317 V CA 0.872 63.196 62.300 0.041 0.000 1.112 317 V CB -1.114 30.730 31.823 0.036 0.000 0.738 317 V HN 1.127 nan 8.190 nan 0.000 0.469 318 A N 2.163 125.015 122.820 0.054 0.000 2.603 318 A HA 0.227 4.551 4.320 0.008 0.000 0.235 318 A C -2.090 175.533 177.584 0.066 0.000 1.035 318 A CA -0.341 51.732 52.037 0.060 0.000 0.755 318 A CB -0.765 18.277 19.000 0.070 0.000 0.954 318 A HN 0.485 nan 8.150 nan 0.000 0.511 319 P HA 0.172 nan 4.420 nan 0.000 0.268 319 P C -2.010 175.344 177.300 0.091 0.000 1.205 319 P CA -1.235 61.904 63.100 0.066 0.000 0.771 319 P CB 0.121 31.852 31.700 0.051 0.000 0.858 320 P HA -0.188 nan 4.420 nan 0.000 0.218 320 P C 1.148 178.545 177.300 0.162 0.000 1.148 320 P CA 1.453 64.669 63.100 0.193 0.000 0.822 320 P CB 0.061 31.888 31.700 0.213 0.000 0.784 321 E N -0.751 119.494 120.200 0.075 0.000 2.085 321 E HA -0.211 4.144 4.350 0.008 0.000 0.194 321 E C 1.937 178.535 176.600 -0.004 0.000 0.994 321 E CA 1.635 58.035 56.400 -0.000 0.000 0.801 321 E CB -0.814 28.886 29.700 0.000 0.000 0.743 321 E HN 0.295 nan 8.360 nan 0.000 0.453 322 M N -0.072 119.550 119.600 0.037 0.000 2.132 322 M HA -0.079 4.406 4.480 0.008 0.000 0.263 322 M C 1.752 178.093 176.300 0.068 0.000 1.065 322 M CA 1.675 57.002 55.300 0.045 0.000 1.122 322 M CB -0.351 32.282 32.600 0.055 0.000 1.365 322 M HN 0.051 nan 8.290 nan 0.000 0.411 323 L N 0.187 121.475 121.223 0.108 0.000 2.046 323 L HA -0.175 4.170 4.340 0.008 0.000 0.208 323 L C 2.805 179.779 176.870 0.172 0.000 1.077 323 L CA 1.867 56.805 54.840 0.164 0.000 0.747 323 L CB -0.908 41.283 42.059 0.220 0.000 0.896 323 L HN 0.475 nan 8.230 nan 0.000 0.432 324 K N 0.262 120.700 120.400 0.063 0.000 2.057 324 K HA -0.188 4.136 4.320 0.008 0.000 0.207 324 K C 2.136 178.642 176.600 -0.156 0.000 1.049 324 K CA 1.375 57.494 56.287 -0.281 0.000 0.931 324 K CB -0.093 31.818 32.500 -0.981 0.000 0.714 324 K HN 0.272 nan 8.250 nan 0.000 0.440 325 A N 0.970 123.737 122.820 -0.089 0.000 1.930 325 A HA -0.051 4.274 4.320 0.008 0.000 0.217 325 A C 2.294 179.902 177.584 0.039 0.000 1.175 325 A CA 1.667 53.681 52.037 -0.039 0.000 0.627 325 A CB -0.724 18.259 19.000 -0.028 0.000 0.815 325 A HN 0.481 nan 8.150 nan 0.000 0.443 326 A N 0.349 123.223 122.820 0.090 0.000 1.851 326 A HA -0.145 4.180 4.320 0.008 0.000 0.216 326 A C 2.111 179.834 177.584 0.233 0.000 1.195 326 A CA 1.635 53.781 52.037 0.183 0.000 0.622 326 A CB -0.760 18.344 19.000 0.172 0.000 0.831 326 A HN 0.485 nan 8.150 nan 0.000 0.444 327 I N -1.009 119.665 120.570 0.173 0.000 2.194 327 I HA -0.316 3.858 4.170 0.008 0.000 0.246 327 I C 2.743 178.932 176.117 0.120 0.000 1.093 327 I CA 2.042 63.438 61.300 0.159 0.000 1.355 327 I CB -0.292 37.797 38.000 0.148 0.000 1.046 327 I HN 0.363 nan 8.210 nan 0.000 0.413 328 R N 1.343 121.881 120.500 0.064 0.000 2.075 328 R HA -0.105 4.240 4.340 0.008 0.000 0.232 328 R C 2.282 178.610 176.300 0.046 0.000 1.126 328 R CA 1.650 57.766 56.100 0.027 0.000 0.963 328 R CB -0.533 29.749 30.300 -0.030 0.000 0.858 328 R HN 0.334 nan 8.270 nan 0.000 0.435 329 A N -0.402 122.453 122.820 0.057 0.000 1.883 329 A HA -0.196 4.129 4.320 0.008 0.000 0.217 329 A C 2.049 179.614 177.584 -0.032 0.000 1.186 329 A CA 1.637 53.672 52.037 -0.003 0.000 0.624 329 A CB -0.959 18.027 19.000 -0.022 0.000 0.822 329 A HN 0.512 nan 8.150 nan 0.000 0.444 330 Y N -0.084 120.237 120.300 0.034 0.000 2.263 330 Y HA -0.119 4.436 4.550 0.008 0.000 0.292 330 Y C 2.379 178.308 175.900 0.048 0.000 1.130 330 Y CA 1.556 59.684 58.100 0.046 0.000 1.179 330 Y CB -0.499 38.002 38.460 0.069 0.000 0.998 330 Y HN 0.416 nan 8.280 nan 0.000 0.532 331 N N -0.240 118.566 118.700 0.177 0.000 2.244 331 N HA -0.173 4.572 4.740 0.008 0.000 0.183 331 N C 0.949 176.513 175.510 0.090 0.000 1.016 331 N CA 0.872 53.999 53.050 0.128 0.000 0.866 331 N CB -0.077 38.465 38.487 0.092 0.000 0.980 331 N HN 0.269 nan 8.380 nan 0.000 0.430 332 D N 0.047 120.477 120.400 0.049 0.000 2.263 332 D HA -0.054 4.591 4.640 0.008 0.000 0.208 332 D C 1.220 177.523 176.300 0.005 0.000 0.971 332 D CA 0.728 54.740 54.000 0.021 0.000 0.867 332 D CB 0.259 41.054 40.800 -0.009 0.000 0.929 332 D HN 0.076 nan 8.370 nan 0.000 0.492 333 V N 0.095 120.005 119.914 -0.006 0.000 3.427 333 V HA 0.065 4.189 4.120 0.008 0.000 0.305 333 V C 0.361 176.451 176.094 -0.008 0.000 1.412 333 V CA -0.258 62.022 62.300 -0.033 0.000 1.086 333 V CB -0.350 31.415 31.823 -0.098 0.000 0.964 333 V HN 0.182 nan 8.190 nan 0.000 0.439 334 K N 0.875 121.292 120.400 0.029 0.000 3.148 334 K HA -0.206 4.119 4.320 0.008 0.000 0.267 334 K C 0.029 176.652 176.600 0.038 0.000 0.996 334 K CA 0.455 56.757 56.287 0.025 0.000 0.737 334 K CB -0.882 31.601 32.500 -0.029 0.000 1.308 334 K HN 0.356 nan 8.250 nan 0.000 0.470 335 R N 0.059 120.625 120.500 0.111 0.000 2.589 335 R HA 0.345 4.690 4.340 0.008 0.000 0.293 335 R C -2.592 173.860 176.300 0.254 0.000 0.963 335 R CA -2.395 53.810 56.100 0.174 0.000 0.905 335 R CB 1.226 31.653 30.300 0.212 0.000 1.144 335 R HN -0.111 nan 8.270 nan 0.000 0.459 336 P HA 0.154 nan 4.420 nan 0.000 0.268 336 P C -0.474 176.911 177.300 0.141 0.000 1.204 336 P CA 0.307 63.517 63.100 0.183 0.000 0.768 336 P CB 0.442 32.226 31.700 0.140 0.000 0.842 337 I N 2.467 123.141 120.570 0.174 0.000 2.465 337 I HA 0.346 4.521 4.170 0.008 0.000 0.291 337 I C -0.442 175.778 176.117 0.172 0.000 1.014 337 I CA -1.131 60.253 61.300 0.140 0.000 1.093 337 I CB 2.172 40.336 38.000 0.273 0.000 1.267 337 I HN -0.054 nan 8.210 nan 0.000 0.431 338 V N 6.132 126.084 119.914 0.063 0.000 2.384 338 V HA 0.353 4.478 4.120 0.008 0.000 0.287 338 V C -0.672 175.414 176.094 -0.012 0.000 1.020 338 V CA -0.558 61.758 62.300 0.026 0.000 0.850 338 V CB 1.618 33.419 31.823 -0.036 0.000 0.987 338 V HN 0.430 nan 8.190 nan 0.000 0.436 339 F N 4.341 124.117 119.950 -0.289 0.000 2.436 339 F HA 0.672 5.203 4.527 0.007 0.000 0.340 339 F C -0.291 175.303 175.800 -0.342 0.000 1.113 339 F CA -1.079 56.634 58.000 -0.480 0.000 1.022 339 F CB 1.594 39.955 39.000 -1.066 0.000 1.128 339 F HN 0.503 nan 8.300 nan 0.000 0.466 340 D N 8.157 128.029 120.400 -0.881 0.000 2.389 340 D HA 0.398 5.043 4.640 0.008 0.000 0.256 340 D C -2.970 172.794 176.300 -0.893 0.000 1.239 340 D CA -2.099 51.462 54.000 -0.732 0.000 0.925 340 D CB 1.765 42.309 40.800 -0.425 0.000 1.145 340 D HN 0.162 nan 8.370 nan 0.000 0.542 346 A N 1.917 124.729 122.820 -0.014 0.000 2.014 346 A HA 0.410 4.735 4.320 0.008 0.000 0.218 346 A C 1.338 178.919 177.584 -0.006 0.000 1.163 346 A CA 1.423 53.454 52.037 -0.010 0.000 0.652 346 A CB -0.518 18.475 19.000 -0.012 0.000 0.808 346 A HN 1.388 nan 8.150 nan 0.000 0.449 347 T N -4.648 109.903 114.554 -0.005 0.000 2.886 347 T HA 0.430 4.785 4.350 0.008 0.000 0.292 347 T C 0.407 175.107 174.700 0.000 0.000 1.012 347 T CA -0.461 61.638 62.100 -0.002 0.000 0.982 347 T CB 1.857 70.725 68.868 -0.001 0.000 1.018 347 T HN 0.113 nan 8.240 nan 0.000 0.451 348 E N 1.792 121.993 120.200 0.003 0.000 2.169 348 E HA -0.197 4.158 4.350 0.008 0.000 0.202 348 E C 1.747 178.351 176.600 0.006 0.000 1.016 348 E CA 2.212 58.615 56.400 0.005 0.000 0.817 348 E CB -0.470 29.233 29.700 0.005 0.000 0.736 348 E HN 0.879 nan 8.360 nan 0.000 0.462 349 T N 0.170 114.728 114.554 0.006 0.000 2.788 349 T HA -0.128 4.227 4.350 0.008 0.000 0.268 349 T C 1.960 176.665 174.700 0.007 0.000 1.044 349 T CA 1.187 63.292 62.100 0.008 0.000 1.139 349 T CB -0.163 68.711 68.868 0.009 0.000 0.867 349 T HN 0.172 nan 8.240 nan 0.000 0.454 350 R N -0.013 120.489 120.500 0.003 0.000 2.153 350 R HA 0.154 4.498 4.340 0.008 0.000 0.218 350 R C 2.342 178.642 176.300 -0.000 0.000 1.072 350 R CA 0.431 56.531 56.100 -0.001 0.000 0.990 350 R CB -0.377 29.916 30.300 -0.011 0.000 0.889 350 R HN 0.238 nan 8.270 nan 0.000 0.452 351 L N 0.919 122.144 121.223 0.002 0.000 2.017 351 L HA -0.162 4.183 4.340 0.008 0.000 0.208 351 L C 1.926 178.801 176.870 0.008 0.000 1.073 351 L CA 1.648 56.492 54.840 0.007 0.000 0.745 351 L CB -0.488 41.577 42.059 0.010 0.000 0.894 351 L HN 0.136 nan 8.230 nan 0.000 0.432 352 L N -0.710 120.517 121.223 0.007 0.000 1.956 352 L HA -0.256 4.089 4.340 0.008 0.000 0.216 352 L C 2.642 179.506 176.870 -0.009 0.000 1.073 352 L CA 2.374 57.216 54.840 0.003 0.000 0.762 352 L CB -1.218 40.846 42.059 0.009 0.000 0.889 352 L HN 0.464 nan 8.230 nan 0.000 0.433 353 L N 0.361 121.583 121.223 -0.001 0.000 2.081 353 L HA -0.229 4.115 4.340 0.008 0.000 0.212 353 L C 2.179 179.038 176.870 -0.019 0.000 1.080 353 L CA 1.853 56.691 54.840 -0.004 0.000 0.754 353 L CB -0.893 41.177 42.059 0.019 0.000 0.893 353 L HN 0.301 nan 8.230 nan 0.000 0.433 354 N N 0.126 118.831 118.700 0.009 0.000 2.171 354 N HA -0.126 4.618 4.740 0.008 0.000 0.184 354 N C 1.652 177.153 175.510 -0.014 0.000 1.021 354 N CA 1.629 54.712 53.050 0.055 0.000 0.854 354 N CB -0.456 38.074 38.487 0.072 0.000 0.994 354 N HN 0.572 nan 8.380 nan 0.000 0.426 355 N N 0.823 119.508 118.700 -0.025 0.000 2.223 355 N HA -0.133 4.611 4.740 0.008 0.000 0.185 355 N C 1.708 177.140 175.510 -0.129 0.000 1.016 355 N CA 0.816 53.844 53.050 -0.037 0.000 0.863 355 N CB 0.090 38.578 38.487 -0.000 0.000 0.983 355 N HN 0.262 nan 8.380 nan 0.000 0.429 356 K N 1.105 121.390 120.400 -0.191 0.000 2.031 356 K HA -0.041 4.283 4.320 0.008 0.000 0.205 356 K C 1.753 177.855 176.600 -0.829 0.000 1.049 356 K CA 0.811 56.868 56.287 -0.383 0.000 0.939 356 K CB 0.010 32.344 32.500 -0.277 0.000 0.717 356 K HN 0.083 nan 8.250 nan 0.000 0.438 357 L N 0.985 121.825 121.223 -0.638 0.000 2.083 357 L HA -0.177 4.168 4.340 0.008 0.000 0.209 357 L C 2.270 178.895 176.870 -0.409 0.000 1.083 357 L CA 0.939 55.399 54.840 -0.633 0.000 0.752 357 L CB -0.404 41.511 42.059 -0.240 0.000 0.899 357 L HN 0.185 nan 8.230 nan 0.000 0.433 358 L N -0.207 120.832 121.223 -0.307 0.000 2.353 358 L HA -0.168 4.176 4.340 0.008 0.000 0.220 358 L C 2.563 179.368 176.870 -0.108 0.000 1.133 358 L CA 1.563 56.327 54.840 -0.127 0.000 0.798 358 L CB -0.675 41.288 42.059 -0.160 0.000 0.922 358 L HN 0.490 nan 8.230 nan 0.000 0.445 359 T N -4.846 109.585 114.554 -0.206 0.000 3.065 359 T HA 0.004 4.358 4.350 0.008 0.000 0.252 359 T C 1.509 176.239 174.700 0.050 0.000 1.099 359 T CA 0.186 62.230 62.100 -0.092 0.000 1.063 359 T CB -0.346 68.478 68.868 -0.073 0.000 0.948 359 T HN 0.253 nan 8.240 nan 0.000 0.506 360 F N 1.719 121.608 119.950 -0.101 0.000 2.456 360 F HA 0.391 4.922 4.527 0.008 0.000 0.298 360 F C 1.703 177.387 175.800 -0.194 0.000 1.104 360 F CA -0.188 57.745 58.000 -0.111 0.000 1.435 360 F CB 0.281 39.240 39.000 -0.068 0.000 1.078 360 F HN 0.482 nan 8.300 nan 0.000 0.546 361 G N -0.386 108.298 108.800 -0.193 0.000 2.550 361 G HA2 0.344 4.309 3.960 0.008 0.000 0.293 361 G HA3 0.344 4.309 3.960 0.008 0.000 0.293 361 G C -2.104 172.394 174.900 -0.670 0.000 1.402 361 G CA -0.613 44.255 45.100 -0.386 0.000 0.784 361 G HN -0.164 nan 8.290 nan 0.000 0.482 362 Q N 0.319 119.818 119.800 -0.503 0.000 2.398 362 Q HA 0.620 4.965 4.340 0.008 0.000 0.251 362 Q C -1.256 174.419 176.000 -0.541 0.000 0.999 362 Q CA -0.555 54.966 55.803 -0.470 0.000 0.874 362 Q CB 0.183 28.773 28.738 -0.247 0.000 1.215 362 Q HN 0.297 nan 8.270 nan 0.000 0.470 363 F N 1.604 121.446 119.950 -0.181 0.000 2.384 363 F HA 0.241 4.773 4.527 0.007 0.000 0.338 363 F C 1.576 177.365 175.800 -0.018 0.000 1.103 363 F CA -0.284 57.666 58.000 -0.084 0.000 1.157 363 F CB 1.396 40.349 39.000 -0.078 0.000 1.167 363 F HN 0.560 nan 8.300 nan 0.000 0.529 364 S N 0.650 116.562 115.700 0.354 0.000 2.414 364 S HA -0.054 4.420 4.470 0.008 0.000 0.227 364 S C 0.052 174.826 174.600 0.289 0.000 1.022 364 S CA 0.393 58.833 58.200 0.400 0.000 0.958 364 S CB 0.071 63.477 63.200 0.344 0.000 0.797 364 S HN 0.700 nan 8.310 nan 0.000 0.493 365 C N 0.981 120.419 119.300 0.231 0.000 2.931 365 C HA 0.622 5.086 4.460 0.008 0.000 0.370 365 C C -1.609 173.441 174.990 0.100 0.000 1.071 365 C CA -1.199 57.916 59.018 0.163 0.000 1.266 365 C CB -0.058 27.759 27.740 0.129 0.000 1.691 365 C HN 0.379 nan 8.230 nan 0.000 0.511 366 I N 5.355 125.971 120.570 0.078 0.000 2.378 366 I HA 0.477 4.651 4.170 0.008 0.000 0.291 366 I C -0.202 175.892 176.117 -0.038 0.000 0.992 366 I CA -0.222 61.078 61.300 0.000 0.000 1.154 366 I CB 1.417 39.430 38.000 0.021 0.000 1.315 366 I HN 0.566 nan 8.210 nan 0.000 0.448 367 K N 5.256 125.578 120.400 -0.131 0.000 2.413 367 K HA 0.769 5.093 4.320 0.008 0.000 0.257 367 K C -0.824 175.674 176.600 -0.169 0.000 0.946 367 K CA -0.357 55.855 56.287 -0.124 0.000 0.823 367 K CB 2.112 34.525 32.500 -0.146 0.000 1.109 367 K HN 0.870 nan 8.250 nan 0.000 0.427 368 G N 2.179 110.917 108.800 -0.104 0.000 2.649 368 G HA2 0.224 4.189 3.960 0.008 0.000 0.290 368 G HA3 0.224 4.189 3.960 0.008 0.000 0.290 368 G C -1.159 173.714 174.900 -0.045 0.000 1.426 368 G CA -0.917 44.120 45.100 -0.105 0.000 0.794 368 G HN 0.707 nan 8.290 nan 0.000 0.483 369 N N -1.320 117.356 118.700 -0.039 0.000 2.374 369 N HA 0.321 5.066 4.740 0.008 0.000 0.284 369 N C 1.802 177.328 175.510 0.026 0.000 1.280 369 N CA 0.372 53.421 53.050 -0.001 0.000 0.963 369 N CB 0.513 38.995 38.487 -0.009 0.000 1.141 369 N HN 0.590 nan 8.380 nan 0.000 0.565 370 S N -1.334 114.395 115.700 0.048 0.000 2.359 370 S HA -0.256 4.219 4.470 0.008 0.000 0.224 370 S C 1.967 176.588 174.600 0.035 0.000 1.035 370 S CA 1.464 59.702 58.200 0.062 0.000 1.018 370 S CB -1.183 62.062 63.200 0.076 0.000 0.876 370 S HN 0.661 nan 8.310 nan 0.000 0.448 371 S N 1.886 117.597 115.700 0.019 0.000 2.359 371 S HA -0.196 4.278 4.470 0.008 0.000 0.224 371 S C 1.895 176.496 174.600 0.002 0.000 1.035 371 S CA 1.627 59.832 58.200 0.009 0.000 1.018 371 S CB -0.693 62.508 63.200 0.000 0.000 0.876 371 S HN 0.751 nan 8.310 nan 0.000 0.448 372 E N 0.288 120.480 120.200 -0.012 0.000 2.107 372 E HA -0.010 4.345 4.350 0.008 0.000 0.191 372 E C 2.057 178.652 176.600 -0.008 0.000 0.982 372 E CA 0.998 57.381 56.400 -0.029 0.000 0.809 372 E CB -0.128 29.529 29.700 -0.071 0.000 0.756 372 E HN 0.442 nan 8.360 nan 0.000 0.459 373 I N 0.869 121.445 120.570 0.010 0.000 2.493 373 I HA -0.175 3.999 4.170 0.008 0.000 0.254 373 I C 2.110 178.253 176.117 0.043 0.000 1.160 373 I CA 1.171 62.492 61.300 0.035 0.000 1.445 373 I CB -0.516 37.517 38.000 0.055 0.000 1.086 373 I HN 0.191 nan 8.210 nan 0.000 0.433 374 L N -0.039 121.203 121.223 0.032 0.000 2.179 374 L HA -0.017 4.328 4.340 0.008 0.000 0.208 374 L C 2.586 179.474 176.870 0.030 0.000 1.096 374 L CA 0.994 55.850 54.840 0.028 0.000 0.779 374 L CB -0.806 41.266 42.059 0.021 0.000 0.922 374 L HN 0.224 nan 8.230 nan 0.000 0.443 375 G N 0.301 109.118 108.800 0.027 0.000 2.433 375 G HA2 -0.230 3.735 3.960 0.008 0.000 0.216 375 G HA3 -0.230 3.735 3.960 0.008 0.000 0.216 375 G C 1.575 176.508 174.900 0.055 0.000 1.186 375 G CA 0.514 45.632 45.100 0.030 0.000 0.779 375 G HN 0.211 nan 8.290 nan 0.000 0.543 376 L N 0.768 122.033 121.223 0.071 0.000 2.191 376 L HA -0.016 4.329 4.340 0.008 0.000 0.212 376 L C 3.188 180.150 176.870 0.154 0.000 1.103 376 L CA 0.765 55.689 54.840 0.140 0.000 0.769 376 L CB -0.177 41.972 42.059 0.150 0.000 0.908 376 L HN 0.330 nan 8.230 nan 0.000 0.438 377 A N -0.879 121.998 122.820 0.096 0.000 2.167 377 A HA -0.069 4.256 4.320 0.008 0.000 0.214 377 A C 0.773 178.383 177.584 0.044 0.000 1.151 377 A CA 0.307 52.385 52.037 0.068 0.000 0.735 377 A CB -0.113 18.915 19.000 0.046 0.000 0.802 377 A HN 0.544 nan 8.150 nan 0.000 0.467 378 E N -2.780 117.448 120.200 0.047 0.000 2.386 378 E HA -0.073 4.282 4.350 0.008 0.000 0.263 378 E C 0.303 176.915 176.600 0.020 0.000 1.080 378 E CA 0.209 56.629 56.400 0.033 0.000 0.761 378 E CB -3.083 26.632 29.700 0.026 0.000 1.311 378 E HN 1.905 nan 8.360 nan 0.000 0.396 395 N N -0.318 118.356 118.700 -0.044 0.000 2.324 395 N HA 0.306 5.051 4.740 0.008 0.000 0.235 395 N C 0.845 176.236 175.510 -0.199 0.000 1.162 395 N CA 0.532 53.538 53.050 -0.073 0.000 0.834 395 N CB 0.370 38.798 38.487 -0.098 0.000 1.354 395 N HN 0.576 nan 8.380 nan 0.000 0.471 396 E N 0.060 120.166 120.200 -0.157 0.000 2.230 396 E HA -0.003 4.352 4.350 0.008 0.000 0.192 396 E C 1.320 177.818 176.600 -0.170 0.000 0.987 396 E CA 0.334 56.626 56.400 -0.180 0.000 0.841 396 E CB 0.269 29.900 29.700 -0.114 0.000 0.783 396 E HN 0.126 nan 8.360 nan 0.000 0.481 397 L N 0.995 122.145 121.223 -0.121 0.000 2.056 397 L HA -0.111 4.234 4.340 0.008 0.000 0.207 397 L C 1.902 178.704 176.870 -0.112 0.000 1.078 397 L CA 1.542 56.327 54.840 -0.091 0.000 0.749 397 L CB -0.261 41.768 42.059 -0.050 0.000 0.901 397 L HN 0.133 nan 8.230 nan 0.000 0.433 398 L N -0.959 120.181 121.223 -0.139 0.000 2.083 398 L HA -0.230 4.115 4.340 0.008 0.000 0.209 398 L C 2.431 179.123 176.870 -0.296 0.000 1.083 398 L CA 1.292 56.049 54.840 -0.139 0.000 0.752 398 L CB -0.473 41.571 42.059 -0.026 0.000 0.899 398 L HN 0.273 nan 8.230 nan 0.000 0.433 399 I N -0.866 119.380 120.570 -0.539 0.000 2.546 399 I HA -0.243 3.932 4.170 0.008 0.000 0.255 399 I C 2.568 178.551 176.117 -0.223 0.000 1.163 399 I CA 0.968 61.955 61.300 -0.522 0.000 1.457 399 I CB -0.311 37.346 38.000 -0.573 0.000 1.092 399 I HN 0.448 nan 8.210 nan 0.000 0.434 400 Q N 1.378 121.076 119.800 -0.169 0.000 2.033 400 Q HA -0.127 4.218 4.340 0.008 0.000 0.196 400 Q C 2.441 178.406 176.000 -0.059 0.000 0.970 400 Q CA 1.532 57.276 55.803 -0.098 0.000 0.828 400 Q CB 0.005 28.692 28.738 -0.085 0.000 0.895 400 Q HN 0.476 nan 8.270 nan 0.000 0.440 401 A N 0.111 122.900 122.820 -0.051 0.000 1.978 401 A HA -0.169 4.156 4.320 0.008 0.000 0.220 401 A C 2.127 179.724 177.584 0.021 0.000 1.170 401 A CA 2.002 54.035 52.037 -0.008 0.000 0.636 401 A CB -0.793 18.208 19.000 0.001 0.000 0.810 401 A HN 0.464 nan 8.150 nan 0.000 0.448 402 T N -0.524 114.036 114.554 0.010 0.000 2.951 402 T HA -0.040 4.315 4.350 0.008 0.000 0.268 402 T C 1.869 176.611 174.700 0.070 0.000 1.073 402 T CA 1.355 63.492 62.100 0.062 0.000 1.134 402 T CB -0.065 68.861 68.868 0.096 0.000 0.884 402 T HN 0.501 nan 8.240 nan 0.000 0.479 403 K N 0.522 120.941 120.400 0.031 0.000 2.167 403 K HA 0.160 4.484 4.320 0.008 0.000 0.203 403 K C 2.146 178.786 176.600 0.067 0.000 1.052 403 K CA 0.635 56.945 56.287 0.039 0.000 0.956 403 K CB -0.156 32.339 32.500 -0.009 0.000 0.735 403 K HN 0.324 nan 8.250 nan 0.000 0.451 404 I N 0.770 121.368 120.570 0.047 0.000 2.113 404 I HA -0.299 3.875 4.170 0.008 0.000 0.238 404 I C 2.228 178.411 176.117 0.111 0.000 1.070 404 I CA 1.166 62.504 61.300 0.064 0.000 1.332 404 I CB -0.347 37.672 38.000 0.030 0.000 1.044 404 I HN -0.114 nan 8.210 nan 0.000 0.402 405 V N 1.171 121.160 119.914 0.125 0.000 2.380 405 V HA -0.361 3.763 4.120 0.008 0.000 0.251 405 V C 2.635 178.868 176.094 0.231 0.000 1.063 405 V CA 2.127 64.553 62.300 0.210 0.000 1.055 405 V CB -1.185 30.762 31.823 0.206 0.000 0.657 405 V HN 0.546 nan 8.190 nan 0.000 0.455 406 A N -1.028 121.896 122.820 0.173 0.000 1.898 406 A HA -0.178 4.147 4.320 0.008 0.000 0.216 406 A C 2.101 179.761 177.584 0.125 0.000 1.181 406 A CA 1.822 53.952 52.037 0.154 0.000 0.620 406 A CB -0.586 18.489 19.000 0.125 0.000 0.819 406 A HN 0.522 nan 8.150 nan 0.000 0.442 407 F N 0.216 120.155 119.950 -0.018 0.000 2.128 407 F HA -0.028 4.503 4.527 0.007 0.000 0.295 407 F C 2.193 177.907 175.800 -0.143 0.000 1.100 407 F CA 1.959 59.917 58.000 -0.071 0.000 1.260 407 F CB -0.073 38.886 39.000 -0.069 0.000 1.009 407 F HN 0.138 nan 8.300 nan 0.000 0.476 408 K N -0.333 120.018 120.400 -0.082 0.000 2.059 408 K HA -0.243 4.081 4.320 0.008 0.000 0.212 408 K C 1.169 177.398 176.600 -0.619 0.000 1.050 408 K CA 2.262 58.311 56.287 -0.396 0.000 0.927 408 K CB -0.478 31.689 32.500 -0.554 0.000 0.714 408 K HN 0.437 nan 8.250 nan 0.000 0.447 409 Y N 0.631 120.857 120.300 -0.122 0.000 2.524 409 Y HA 0.231 4.786 4.550 0.008 0.000 0.266 409 Y C -0.362 175.403 175.900 -0.226 0.000 1.180 409 Y CA -0.582 57.438 58.100 -0.134 0.000 1.244 409 Y CB 0.621 39.080 38.460 -0.002 0.000 1.125 409 Y HN -0.147 nan 8.280 nan 0.000 0.524 410 K N 1.277 121.517 120.400 -0.267 0.000 3.490 410 K HA -0.213 4.112 4.320 0.008 0.000 0.273 410 K C -0.180 176.383 176.600 -0.062 0.000 0.916 410 K CA 0.977 57.062 56.287 -0.337 0.000 0.718 410 K CB -1.589 30.392 32.500 -0.866 0.000 1.477 410 K HN 0.432 nan 8.250 nan 0.000 0.452 411 T N -1.620 112.963 114.554 0.049 0.000 2.816 411 T HA 0.474 4.828 4.350 0.008 0.000 0.299 411 T C -0.929 173.861 174.700 0.150 0.000 1.230 411 T CA -0.577 61.605 62.100 0.137 0.000 1.007 411 T CB 1.702 70.670 68.868 0.167 0.000 1.289 411 T HN -0.043 nan 8.240 nan 0.000 0.508 412 V N 2.977 123.001 119.914 0.184 0.000 2.372 412 V HA 0.611 4.736 4.120 0.008 0.000 0.261 412 V C 0.808 177.005 176.094 0.170 0.000 1.055 412 V CA -0.523 61.887 62.300 0.183 0.000 0.930 412 V CB 0.021 31.996 31.823 0.254 0.000 1.031 412 V HN 0.978 nan 8.190 nan 0.000 0.479 413 A N 5.332 128.247 122.820 0.158 0.000 2.302 413 A HA 0.819 5.143 4.320 0.008 0.000 0.285 413 A C -0.457 177.216 177.584 0.149 0.000 1.105 413 A CA -0.455 51.665 52.037 0.139 0.000 0.816 413 A CB 1.205 20.288 19.000 0.139 0.000 1.067 413 A HN 0.658 nan 8.150 nan 0.000 0.489 414 V N 0.832 120.811 119.914 0.109 0.000 2.569 414 V HA 0.324 4.449 4.120 0.008 0.000 0.301 414 V C -0.741 175.408 176.094 0.091 0.000 1.044 414 V CA -0.593 61.771 62.300 0.107 0.000 0.874 414 V CB 1.347 33.204 31.823 0.057 0.000 1.002 414 V HN 1.024 nan 8.190 nan 0.000 0.424 415 C N 5.917 125.307 119.300 0.150 0.000 2.239 415 C HA 0.679 5.143 4.460 0.008 0.000 0.323 415 C C 1.124 176.184 174.990 0.116 0.000 1.205 415 C CA -0.100 59.012 59.018 0.158 0.000 1.584 415 C CB -0.140 27.764 27.740 0.275 0.000 2.201 415 C HN 1.074 nan 8.230 nan 0.000 0.475 416 T N 3.390 117.975 114.554 0.051 0.000 2.766 416 T HA 0.744 5.099 4.350 0.008 0.000 0.295 416 T C 0.488 175.214 174.700 0.044 0.000 1.024 416 T CA 0.693 62.805 62.100 0.020 0.000 1.018 416 T CB 1.299 70.162 68.868 -0.008 0.000 1.002 416 T HN 1.933 nan 8.240 nan 0.000 0.532 417 G N 0.399 109.212 108.800 0.022 0.000 2.350 417 G HA2 0.106 4.071 3.960 0.008 0.000 0.282 417 G HA3 0.106 4.071 3.960 0.008 0.000 0.282 417 G C 0.204 175.101 174.900 -0.005 0.000 1.314 417 G CA 0.265 45.391 45.100 0.044 0.000 0.915 417 G HN 0.900 nan 8.290 nan 0.000 0.499 418 E N -0.810 119.398 120.200 0.013 0.000 2.058 418 E HA -0.021 4.334 4.350 0.008 0.000 0.194 418 E C 0.289 176.660 176.600 -0.382 0.000 0.997 418 E CA 1.223 57.521 56.400 -0.170 0.000 0.801 418 E CB -0.147 29.454 29.700 -0.165 0.000 0.746 418 E HN 0.297 nan 8.360 nan 0.000 0.450 419 F N 1.526 121.371 119.950 -0.175 0.000 2.420 419 F HA 0.326 4.857 4.527 0.007 0.000 0.342 419 F C -0.204 175.242 175.800 -0.590 0.000 1.113 419 F CA -1.119 56.647 58.000 -0.391 0.000 1.059 419 F CB 1.138 39.825 39.000 -0.521 0.000 1.128 419 F HN -0.182 nan 8.300 nan 0.000 0.475 420 D N 3.410 123.611 120.400 -0.330 0.000 2.232 420 D HA 0.298 4.942 4.640 0.008 0.000 0.242 420 D C -0.688 175.398 176.300 -0.357 0.000 1.093 420 D CA 0.013 53.854 54.000 -0.265 0.000 0.845 420 D CB 1.142 41.890 40.800 -0.086 0.000 1.124 420 D HN 0.186 nan 8.370 nan 0.000 0.467 421 F N 1.399 121.425 119.950 0.126 0.000 2.450 421 F HA 0.526 5.057 4.527 0.007 0.000 0.332 421 F C 0.582 176.460 175.800 0.130 0.000 1.093 421 F CA -0.962 57.113 58.000 0.125 0.000 1.003 421 F CB 1.462 40.525 39.000 0.104 0.000 1.151 421 F HN 0.044 nan 8.300 nan 0.000 0.474 422 I N 2.667 123.446 120.570 0.349 0.000 2.503 422 I HA 0.492 4.667 4.170 0.008 0.000 0.282 422 I C -0.621 175.739 176.117 0.405 0.000 1.059 422 I CA -0.580 60.920 61.300 0.333 0.000 1.081 422 I CB 1.470 39.648 38.000 0.296 0.000 1.210 422 I HN 0.692 nan 8.210 nan 0.000 0.450 423 A N 3.616 126.600 122.820 0.272 0.000 2.312 423 A HA 0.606 4.930 4.320 0.008 0.000 0.328 423 A C -0.798 176.775 177.584 -0.020 0.000 1.158 423 A CA -0.403 51.712 52.037 0.130 0.000 0.821 423 A CB 1.020 20.080 19.000 0.101 0.000 1.170 423 A HN 0.631 nan 8.150 nan 0.000 0.490 424 D N 1.755 121.958 120.400 -0.328 0.000 2.454 424 D HA 0.448 5.093 4.640 0.008 0.000 0.225 424 D C 0.967 177.193 176.300 -0.124 0.000 1.081 424 D CA 0.333 54.086 54.000 -0.411 0.000 0.864 424 D CB 0.996 41.197 40.800 -0.998 0.000 1.040 424 D HN 0.477 nan 8.370 nan 0.000 0.517 425 G N 1.982 110.785 108.800 0.006 0.000 3.042 425 G HA2 -0.110 3.855 3.960 0.008 0.000 0.212 425 G HA3 -0.110 3.855 3.960 0.008 0.000 0.212 425 G C 1.415 176.346 174.900 0.053 0.000 1.166 425 G CA 0.657 45.798 45.100 0.068 0.000 0.767 425 G HN 0.552 nan 8.290 nan 0.000 0.546 426 T N -0.353 114.263 114.554 0.103 0.000 2.788 426 T HA -0.091 4.264 4.350 0.008 0.000 0.268 426 T C 1.659 176.508 174.700 0.248 0.000 1.044 426 T CA 0.986 63.228 62.100 0.237 0.000 1.139 426 T CB -0.295 68.741 68.868 0.280 0.000 0.867 426 T HN 0.653 nan 8.240 nan 0.000 0.454 427 I N 1.302 121.963 120.570 0.151 0.000 5.998 427 I HA -0.279 3.896 4.170 0.008 0.000 0.126 427 I C 0.367 176.575 176.117 0.151 0.000 1.819 427 I CA 0.961 62.354 61.300 0.155 0.000 2.045 427 I CB -2.333 35.778 38.000 0.185 0.000 3.421 427 I HN 0.561 nan 8.210 nan 0.000 0.171 428 E N -1.190 119.081 120.200 0.118 0.000 3.286 428 E HA -0.277 4.078 4.350 0.008 0.000 0.292 428 E C 1.086 177.716 176.600 0.049 0.000 0.928 428 E CA 0.773 57.212 56.400 0.065 0.000 0.982 428 E CB -1.648 28.078 29.700 0.043 0.000 1.500 428 E HN 1.247 nan 8.360 nan 0.000 0.441 429 G N 0.283 109.153 108.800 0.118 0.000 2.147 429 G HA2 -0.325 3.640 3.960 0.008 0.000 0.244 429 G HA3 -0.325 3.640 3.960 0.008 0.000 0.244 429 G C 0.033 174.934 174.900 0.001 0.000 1.005 429 G CA 0.535 45.622 45.100 -0.021 0.000 0.713 429 G HN 0.062 nan 8.290 nan 0.000 0.515 430 K N 0.069 120.570 120.400 0.167 0.000 2.234 430 K HA 0.561 4.885 4.320 0.008 0.000 0.282 430 K C 0.002 176.778 176.600 0.295 0.000 1.039 430 K CA -0.382 55.977 56.287 0.120 0.000 0.928 430 K CB 1.105 33.661 32.500 0.093 0.000 1.039 430 K HN 0.673 nan 8.250 nan 0.000 0.470 431 Y N -1.659 118.736 120.300 0.158 0.000 2.553 431 Y HA 0.637 5.192 4.550 0.009 0.000 0.347 431 Y C -0.347 175.605 175.900 0.087 0.000 1.019 431 Y CA -0.999 57.195 58.100 0.157 0.000 1.032 431 Y CB 1.677 40.253 38.460 0.194 0.000 1.284 431 Y HN 0.618 nan 8.280 nan 0.000 0.466 432 S N 2.286 118.170 115.700 0.307 0.000 2.752 432 S HA 0.677 5.151 4.470 0.008 0.000 0.284 432 S C -1.633 173.077 174.600 0.183 0.000 1.189 432 S CA -1.111 57.210 58.200 0.201 0.000 0.835 432 S CB 1.279 64.536 63.200 0.096 0.000 1.192 432 S HN 0.864 nan 8.310 nan 0.000 0.506 436 G N -0.393 108.446 108.800 0.065 0.000 2.598 436 G HA2 -0.108 3.857 3.960 0.008 0.000 0.269 436 G HA3 -0.108 3.857 3.960 0.008 0.000 0.269 436 G C 0.333 175.292 174.900 0.099 0.000 1.289 436 G CA 0.870 46.020 45.100 0.083 0.000 0.926 436 G HN 1.500 nan 8.290 nan 0.000 0.567 437 T N 1.545 116.174 114.554 0.124 0.000 2.801 437 T HA 0.496 4.851 4.350 0.008 0.000 0.306 437 T C 0.967 175.728 174.700 0.101 0.000 1.020 437 T CA 0.240 62.418 62.100 0.130 0.000 0.948 437 T CB -0.465 68.513 68.868 0.184 0.000 0.962 437 T HN 0.933 nan 8.240 nan 0.000 0.465 441 S N 0.728 116.265 115.700 -0.271 0.000 2.688 441 S HA 0.636 5.111 4.470 0.008 0.000 0.275 441 S C 0.839 174.909 174.600 -0.883 0.000 1.175 441 S CA -0.602 57.204 58.200 -0.656 0.000 0.818 441 S CB 1.003 63.977 63.200 -0.377 0.000 1.157 441 S HN 0.394 nan 8.310 nan 0.000 0.482 442 V N 0.897 120.183 119.914 -1.047 0.000 3.099 442 V HA -0.085 4.040 4.120 0.008 0.000 0.269 442 V C 2.082 178.007 176.094 -0.282 0.000 1.150 442 V CA 2.556 64.500 62.300 -0.593 0.000 1.165 442 V CB -1.033 30.581 31.823 -0.349 0.000 0.756 442 V HN 0.914 nan 8.190 nan 0.000 0.527 443 E N -0.327 119.716 120.200 -0.261 0.000 2.434 443 E HA -0.025 4.330 4.350 0.008 0.000 0.207 443 E C 0.923 177.456 176.600 -0.112 0.000 0.929 443 E CA 0.666 56.975 56.400 -0.152 0.000 1.001 443 E CB 0.418 30.038 29.700 -0.133 0.000 1.016 443 E HN 0.819 nan 8.360 nan 0.000 0.502 444 D N 0.154 120.481 120.400 -0.123 0.000 2.535 444 D HA 0.082 4.727 4.640 0.008 0.000 0.229 444 D C 0.576 176.848 176.300 -0.046 0.000 1.238 444 D CA -0.423 53.533 54.000 -0.072 0.000 0.824 444 D CB -0.455 40.305 40.800 -0.067 0.000 1.045 444 D HN 0.231 nan 8.370 nan 0.000 0.500 445 I N -1.838 118.705 120.570 -0.045 0.000 2.779 445 I HA 0.368 4.543 4.170 0.008 0.000 0.285 445 I C -2.052 174.058 176.117 -0.011 0.000 1.134 445 I CA -1.999 59.293 61.300 -0.013 0.000 1.398 445 I CB 0.115 38.128 38.000 0.021 0.000 1.404 445 I HN -0.258 nan 8.210 nan 0.000 0.587 446 P HA 0.046 nan 4.420 nan 0.000 0.267 446 P C -0.930 176.401 177.300 0.052 0.000 1.205 446 P CA -0.189 62.929 63.100 0.029 0.000 0.765 446 P CB 0.809 32.502 31.700 -0.012 0.000 0.828 447 C N 5.119 124.524 119.300 0.176 0.000 2.505 447 C HA 0.516 4.981 4.460 0.008 0.000 0.342 447 C C 0.070 175.242 174.990 0.304 0.000 1.121 447 C CA -0.351 58.802 59.018 0.226 0.000 1.306 447 C CB 0.272 28.095 27.740 0.140 0.000 1.897 447 C HN 0.566 nan 8.230 nan 0.000 0.446 448 V N 3.815 123.944 119.914 0.357 0.000 3.267 448 V HA 1.054 5.178 4.120 0.008 0.000 0.317 448 V C 0.119 176.381 176.094 0.280 0.000 1.131 448 V CA -0.039 62.414 62.300 0.255 0.000 1.031 448 V CB 1.476 33.383 31.823 0.140 0.000 1.159 448 V HN 1.470 nan 8.190 nan 0.000 0.454 449 A N 0.229 123.167 122.820 0.197 0.000 2.515 449 A HA 0.892 5.217 4.320 0.008 0.000 0.296 449 A C -1.180 176.444 177.584 0.067 0.000 1.094 449 A CA -0.627 51.510 52.037 0.165 0.000 0.718 449 A CB 2.111 21.270 19.000 0.265 0.000 1.307 449 A HN 1.490 nan 8.150 nan 0.000 0.408 450 V N 1.851 121.766 119.914 0.001 0.000 2.567 450 V HA 0.527 4.651 4.120 0.008 0.000 0.298 450 V C -1.054 175.016 176.094 -0.040 0.000 1.047 450 V CA -0.358 61.942 62.300 0.000 0.000 0.880 450 V CB 1.538 33.361 31.823 0.000 0.000 1.009 450 V HN 1.091 nan 8.190 nan 0.000 0.429 451 E N 3.862 124.046 120.200 -0.028 0.000 2.367 451 E HA 0.903 5.258 4.350 0.008 0.000 0.273 451 E C -0.317 176.220 176.600 -0.104 0.000 0.903 451 E CA -0.809 55.506 56.400 -0.142 0.000 0.764 451 E CB 2.526 32.140 29.700 -0.143 0.000 1.252 451 E HN 0.615 nan 8.360 nan 0.000 0.446 452 A N 1.781 124.507 122.820 -0.157 0.000 2.579 452 A HA 0.693 5.018 4.320 0.008 0.000 0.254 452 A C 0.668 178.188 177.584 -0.107 0.000 0.873 452 A CA 0.076 52.059 52.037 -0.089 0.000 1.106 452 A CB -0.388 18.579 19.000 -0.056 0.000 1.222 452 A HN 1.431 nan 8.150 nan 0.000 0.470 453 G N 0.644 109.346 108.800 -0.163 0.000 2.829 453 G HA2 -0.048 3.917 3.960 0.008 0.000 0.628 453 G HA3 -0.048 3.917 3.960 0.008 0.000 0.628 453 G C -2.823 171.972 174.900 -0.174 0.000 1.412 453 G CA -0.411 44.602 45.100 -0.145 0.000 0.864 453 G HN 0.469 nan 8.290 nan 0.000 0.544 454 P HA 0.440 nan 4.420 nan 0.000 0.271 454 P C 0.106 177.356 177.300 -0.083 0.000 1.216 454 P CA 0.173 63.207 63.100 -0.110 0.000 0.771 454 P CB 0.416 32.076 31.700 -0.066 0.000 0.864 455 I N 1.823 122.342 120.570 -0.085 0.000 2.933 455 I HA 0.155 4.330 4.170 0.008 0.000 0.306 455 I C 1.315 177.370 176.117 -0.103 0.000 1.516 455 I CA -0.191 61.066 61.300 -0.071 0.000 0.819 455 I CB 0.446 38.424 38.000 -0.037 0.000 2.085 455 I HN 0.227 nan 8.210 nan 0.000 0.621 456 E N 1.220 121.360 120.200 -0.100 0.000 2.171 456 E HA -0.238 4.117 4.350 0.008 0.000 0.197 456 E C 2.047 178.543 176.600 -0.174 0.000 0.997 456 E CA 1.327 57.662 56.400 -0.107 0.000 0.810 456 E CB 0.235 29.887 29.700 -0.080 0.000 0.738 456 E HN 0.607 nan 8.360 nan 0.000 0.467 457 I N 0.804 121.222 120.570 -0.252 0.000 2.454 457 I HA -0.251 3.924 4.170 0.008 0.000 0.254 457 I C 2.005 177.712 176.117 -0.682 0.000 1.156 457 I CA 1.132 62.171 61.300 -0.435 0.000 1.433 457 I CB -0.028 37.679 38.000 -0.489 0.000 1.082 457 I HN 0.127 nan 8.210 nan 0.000 0.432 458 M N -0.437 118.836 119.600 -0.545 0.000 2.346 458 M HA -0.117 4.367 4.480 0.008 0.000 0.263 458 M C 1.812 178.030 176.300 -0.136 0.000 1.064 458 M CA 1.566 56.660 55.300 -0.344 0.000 1.083 458 M CB -0.700 31.894 32.600 -0.011 0.000 1.399 458 M HN 0.463 nan 8.290 nan 0.000 0.435 459 G N -1.303 107.416 108.800 -0.134 0.000 3.088 459 G HA2 -0.031 3.934 3.960 0.008 0.000 0.217 459 G HA3 -0.031 3.934 3.960 0.008 0.000 0.217 459 G C 0.405 175.262 174.900 -0.072 0.000 1.159 459 G CA -0.048 45.017 45.100 -0.058 0.000 0.760 459 G HN 0.284 nan 8.290 nan 0.000 0.550 460 D N 0.581 120.897 120.400 -0.139 0.000 2.395 460 D HA 0.212 4.856 4.640 0.008 0.000 0.226 460 D C 0.098 176.344 176.300 -0.091 0.000 1.146 460 D CA -0.014 53.917 54.000 -0.115 0.000 0.830 460 D CB 0.837 41.550 40.800 -0.145 0.000 0.958 460 D HN 0.344 nan 8.370 nan 0.000 0.501 461 I N -0.143 120.398 120.570 -0.047 0.000 2.619 461 I HA 0.220 4.394 4.170 0.008 0.000 0.292 461 I C -0.704 175.471 176.117 0.097 0.000 1.100 461 I CA -0.388 60.928 61.300 0.027 0.000 1.043 461 I CB 2.360 40.419 38.000 0.098 0.000 1.239 461 I HN -0.301 nan 8.210 nan 0.000 0.420 462 T N 5.409 120.022 114.554 0.098 0.000 2.907 462 T HA 0.489 4.844 4.350 0.008 0.000 0.298 462 T C 0.686 175.556 174.700 0.283 0.000 1.017 462 T CA 0.776 62.960 62.100 0.139 0.000 1.118 462 T CB 0.680 69.608 68.868 0.101 0.000 0.948 462 T HN 1.433 nan 8.240 nan 0.000 0.531 463 A N 3.558 126.504 122.820 0.210 0.000 2.925 463 A HA -0.161 4.163 4.320 0.008 0.000 0.265 463 A C 1.911 179.612 177.584 0.195 0.000 1.419 463 A CA 1.278 53.425 52.037 0.183 0.000 0.807 463 A CB -2.359 16.844 19.000 0.339 0.000 1.043 463 A HN 0.867 nan 8.150 nan 0.000 0.600 464 S N -0.823 115.014 115.700 0.229 0.000 2.343 464 S HA 0.016 4.491 4.470 0.008 0.000 0.219 464 S C 2.156 176.782 174.600 0.044 0.000 1.033 464 S CA 2.320 60.692 58.200 0.286 0.000 1.014 464 S CB -0.471 62.884 63.200 0.257 0.000 0.915 464 S HN 1.654 nan 8.310 nan 0.000 0.435 465 G N -0.133 108.634 108.800 -0.055 0.000 2.432 465 G HA2 -0.188 3.777 3.960 0.008 0.000 0.219 465 G HA3 -0.188 3.777 3.960 0.008 0.000 0.219 465 G C 1.642 176.362 174.900 -0.301 0.000 1.135 465 G CA 1.078 46.068 45.100 -0.183 0.000 0.767 465 G HN 0.602 nan 8.290 nan 0.000 0.550 466 C N 0.347 119.442 119.300 -0.341 0.000 2.413 466 C HA -0.035 4.430 4.460 0.008 0.000 0.277 466 C C 3.344 177.990 174.990 -0.573 0.000 1.228 466 C CA 1.389 60.025 59.018 -0.636 0.000 1.731 466 C CB -0.890 26.228 27.740 -1.038 0.000 2.042 466 C HN 0.398 nan 8.230 nan 0.000 0.468 467 S N 0.444 115.895 115.700 -0.414 0.000 2.423 467 S HA -0.100 4.375 4.470 0.008 0.000 0.231 467 S C 1.673 175.961 174.600 -0.520 0.000 1.014 467 S CA 0.794 58.787 58.200 -0.345 0.000 0.965 467 S CB -0.378 62.395 63.200 -0.712 0.000 0.785 467 S HN 0.535 nan 8.310 nan 0.000 0.495 468 L N 2.285 122.955 121.223 -0.922 0.000 2.083 468 L HA 0.010 4.355 4.340 0.008 0.000 0.209 468 L C 2.122 178.697 176.870 -0.492 0.000 1.083 468 L CA 2.119 56.279 54.840 -1.132 0.000 0.752 468 L CB -1.473 40.034 42.059 -0.920 0.000 0.899 468 L HN 0.268 nan 8.230 nan 0.000 0.433 469 G N -1.193 107.390 108.800 -0.362 0.000 2.446 469 G HA2 -0.285 3.680 3.960 0.008 0.000 0.217 469 G HA3 -0.285 3.680 3.960 0.008 0.000 0.217 469 G C 1.535 176.343 174.900 -0.155 0.000 1.168 469 G CA 0.994 45.953 45.100 -0.236 0.000 0.771 469 G HN 0.514 nan 8.290 nan 0.000 0.551 470 S N 0.381 116.029 115.700 -0.087 0.000 2.374 470 S HA -0.176 4.299 4.470 0.008 0.000 0.227 470 S C 2.495 177.096 174.600 0.001 0.000 1.037 470 S CA 1.889 60.111 58.200 0.037 0.000 1.024 470 S CB -0.647 62.664 63.200 0.186 0.000 0.861 470 S HN 0.489 nan 8.310 nan 0.000 0.456 471 T N 2.754 117.279 114.554 -0.049 0.000 2.674 471 T HA 0.029 4.384 4.350 0.008 0.000 0.265 471 T C 1.785 176.480 174.700 -0.008 0.000 1.039 471 T CA 1.198 63.296 62.100 -0.003 0.000 1.150 471 T CB -0.483 68.401 68.868 0.026 0.000 0.864 471 T HN 0.307 nan 8.240 nan 0.000 0.427 472 I N 1.530 122.069 120.570 -0.051 0.000 2.151 472 I HA -0.258 3.917 4.170 0.008 0.000 0.243 472 I C 2.984 179.104 176.117 0.005 0.000 1.080 472 I CA 1.357 62.646 61.300 -0.019 0.000 1.339 472 I CB -0.632 37.344 38.000 -0.040 0.000 1.039 472 I HN 0.217 nan 8.210 nan 0.000 0.409 473 A N 0.093 122.903 122.820 -0.016 0.000 1.908 473 A HA -0.248 4.077 4.320 0.008 0.000 0.218 473 A C 2.462 180.065 177.584 0.032 0.000 1.181 473 A CA 2.042 54.077 52.037 -0.003 0.000 0.627 473 A CB -1.213 17.753 19.000 -0.056 0.000 0.818 473 A HN 0.569 nan 8.150 nan 0.000 0.445 474 C N -0.796 118.527 119.300 0.038 0.000 2.446 474 C HA -0.103 4.362 4.460 0.008 0.000 0.277 474 C C 2.894 177.914 174.990 0.050 0.000 1.275 474 C CA 1.243 60.292 59.018 0.052 0.000 1.727 474 C CB -1.055 26.718 27.740 0.055 0.000 2.010 474 C HN 0.578 nan 8.230 nan 0.000 0.486 475 M N 0.788 120.417 119.600 0.049 0.000 2.086 475 M HA -0.061 4.423 4.480 0.008 0.000 0.261 475 M C 1.991 178.330 176.300 0.064 0.000 1.067 475 M CA 1.766 57.099 55.300 0.056 0.000 1.116 475 M CB -1.290 31.346 32.600 0.060 0.000 1.348 475 M HN 0.377 nan 8.290 nan 0.000 0.407 476 I N -0.353 120.258 120.570 0.068 0.000 2.353 476 I HA -0.128 4.047 4.170 0.008 0.000 0.248 476 I C 2.641 178.816 176.117 0.098 0.000 1.119 476 I CA 1.035 62.386 61.300 0.084 0.000 1.417 476 I CB -1.239 36.814 38.000 0.088 0.000 1.078 476 I HN 0.311 nan 8.210 nan 0.000 0.421 477 G N 1.286 110.143 108.800 0.096 0.000 2.574 477 G HA2 -0.290 3.675 3.960 0.008 0.000 0.220 477 G HA3 -0.290 3.675 3.960 0.008 0.000 0.220 477 G C 1.657 176.651 174.900 0.155 0.000 1.173 477 G CA 1.130 46.307 45.100 0.129 0.000 0.772 477 G HN 0.515 nan 8.290 nan 0.000 0.585 478 G N -0.551 108.289 108.800 0.067 0.000 2.650 478 G HA2 0.134 4.099 3.960 0.008 0.000 0.214 478 G HA3 0.134 4.099 3.960 0.008 0.000 0.214 478 G C 0.808 175.736 174.900 0.048 0.000 1.136 478 G CA -0.001 45.090 45.100 -0.015 0.000 0.789 478 G HN 0.351 nan 8.290 nan 0.000 0.536 479 Q N 1.020 120.880 119.800 0.101 0.000 2.364 479 Q HA 0.265 4.610 4.340 0.008 0.000 0.267 479 Q C -2.156 173.924 176.000 0.134 0.000 0.999 479 Q CA -1.511 54.350 55.803 0.097 0.000 0.886 479 Q CB 1.117 29.905 28.738 0.084 0.000 1.243 479 Q HN 0.190 nan 8.270 nan 0.000 0.415 480 P HA 0.176 nan 4.420 nan 0.000 0.284 480 P C 0.606 177.936 177.300 0.049 0.000 1.292 480 P CA -0.500 62.660 63.100 0.100 0.000 0.800 480 P CB 0.600 32.348 31.700 0.080 0.000 1.188 481 S N -0.208 115.506 115.700 0.024 0.000 2.389 481 S HA -0.235 4.240 4.470 0.008 0.000 0.231 481 S C 1.096 175.697 174.600 0.001 0.000 1.052 481 S CA 2.038 60.237 58.200 -0.002 0.000 1.053 481 S CB -0.884 62.310 63.200 -0.010 0.000 0.886 481 S HN 0.491 nan 8.310 nan 0.000 0.456 482 E N 0.974 121.184 120.200 0.016 0.000 2.489 482 E HA 0.294 4.649 4.350 0.008 0.000 0.193 482 E C 1.056 177.677 176.600 0.034 0.000 1.057 482 E CA 0.324 56.736 56.400 0.020 0.000 0.866 482 E CB -0.521 29.192 29.700 0.021 0.000 0.916 482 E HN 0.501 nan 8.360 nan 0.000 0.500 483 G N 0.881 109.705 108.800 0.039 0.000 2.647 483 G HA2 0.087 4.052 3.960 0.008 0.000 0.271 483 G HA3 0.087 4.052 3.960 0.008 0.000 0.271 483 G C -0.447 174.493 174.900 0.068 0.000 1.300 483 G CA -0.501 44.634 45.100 0.058 0.000 0.997 483 G HN 0.250 nan 8.290 nan 0.000 0.533 484 N N -1.329 117.430 118.700 0.099 0.000 2.352 484 N HA 0.291 5.035 4.740 0.008 0.000 0.291 484 N C 0.810 176.387 175.510 0.111 0.000 1.040 484 N CA -0.768 52.346 53.050 0.106 0.000 0.864 484 N CB 1.704 40.288 38.487 0.161 0.000 1.440 484 N HN 0.280 nan 8.380 nan 0.000 0.483 485 L N 4.385 125.665 121.223 0.095 0.000 1.976 485 L HA 0.070 4.414 4.340 0.008 0.000 0.209 485 L C 1.610 178.597 176.870 0.195 0.000 1.071 485 L CA 1.864 56.780 54.840 0.126 0.000 0.746 485 L CB -1.093 41.032 42.059 0.111 0.000 0.890 485 L HN 0.748 nan 8.230 nan 0.000 0.432 486 F N 0.347 120.294 119.950 -0.005 0.000 2.065 486 F HA -0.291 4.239 4.527 0.005 0.000 0.298 486 F C 2.744 178.554 175.800 0.018 0.000 1.112 486 F CA 2.183 60.170 58.000 -0.022 0.000 1.212 486 F CB -0.867 38.065 39.000 -0.113 0.000 0.975 486 F HN 0.341 nan 8.300 nan 0.000 0.476 487 H N -0.324 118.743 119.070 -0.005 0.000 2.387 487 H HA -0.025 4.534 4.556 0.006 0.000 0.299 487 H C 2.319 177.600 175.328 -0.079 0.000 1.099 487 H CA 1.280 57.250 56.048 -0.131 0.000 1.315 487 H CB -0.951 28.789 29.762 -0.037 0.000 1.380 487 H HN 0.354 nan 8.280 nan 0.000 0.513 488 A N 0.401 123.292 122.820 0.118 0.000 2.014 488 A HA -0.044 4.281 4.320 0.008 0.000 0.218 488 A C 2.735 180.358 177.584 0.065 0.000 1.163 488 A CA 1.173 53.263 52.037 0.089 0.000 0.652 488 A CB -0.446 18.610 19.000 0.094 0.000 0.808 488 A HN 0.219 nan 8.150 nan 0.000 0.449 489 V N -0.512 119.439 119.914 0.061 0.000 2.323 489 V HA -0.174 3.950 4.120 0.008 0.000 0.244 489 V C 2.528 178.628 176.094 0.010 0.000 1.041 489 V CA 1.732 64.066 62.300 0.057 0.000 1.025 489 V CB -0.904 30.993 31.823 0.123 0.000 0.656 489 V HN 0.337 nan 8.190 nan 0.000 0.451 490 V N 0.842 120.707 119.914 -0.082 0.000 2.255 490 V HA -0.302 3.822 4.120 0.008 0.000 0.247 490 V C 2.837 178.933 176.094 0.004 0.000 1.051 490 V CA 2.212 64.454 62.300 -0.096 0.000 1.018 490 V CB -1.401 30.273 31.823 -0.250 0.000 0.641 490 V HN 0.543 nan 8.190 nan 0.000 0.445 491 A N 0.652 123.489 122.820 0.028 0.000 1.927 491 A HA -0.209 4.116 4.320 0.008 0.000 0.220 491 A C 2.425 180.086 177.584 0.128 0.000 1.185 491 A CA 2.377 54.473 52.037 0.100 0.000 0.639 491 A CB -1.381 17.673 19.000 0.090 0.000 0.820 491 A HN 0.575 nan 8.150 nan 0.000 0.451 492 G N -0.909 107.938 108.800 0.079 0.000 2.418 492 G HA2 -0.074 3.891 3.960 0.008 0.000 0.217 492 G HA3 -0.074 3.891 3.960 0.008 0.000 0.217 492 G C 1.500 176.436 174.900 0.059 0.000 1.158 492 G CA 1.214 46.352 45.100 0.063 0.000 0.771 492 G HN 0.355 nan 8.290 nan 0.000 0.545 493 V N 1.480 121.422 119.914 0.048 0.000 2.358 493 V HA -0.184 3.941 4.120 0.008 0.000 0.246 493 V C 2.982 179.121 176.094 0.076 0.000 1.047 493 V CA 1.731 64.061 62.300 0.050 0.000 1.035 493 V CB -0.404 31.436 31.823 0.029 0.000 0.658 493 V HN 0.273 nan 8.190 nan 0.000 0.452 494 M N -0.669 118.989 119.600 0.096 0.000 2.082 494 M HA -0.222 4.263 4.480 0.008 0.000 0.258 494 M C 2.317 178.631 176.300 0.024 0.000 1.071 494 M CA 1.950 57.336 55.300 0.143 0.000 1.103 494 M CB -1.276 31.503 32.600 0.298 0.000 1.307 494 M HN 0.300 nan 8.290 nan 0.000 0.409 495 L N -1.063 120.134 121.223 -0.044 0.000 2.013 495 L HA -0.302 4.043 4.340 0.008 0.000 0.212 495 L C 2.639 179.341 176.870 -0.280 0.000 1.073 495 L CA 1.929 56.515 54.840 -0.422 0.000 0.753 495 L CB -0.577 41.362 42.059 -0.201 0.000 0.890 495 L HN 0.204 nan 8.230 nan 0.000 0.432 496 Y N 0.476 120.666 120.300 -0.182 0.000 2.200 496 Y HA -0.314 4.241 4.550 0.007 0.000 0.290 496 Y C 2.654 178.487 175.900 -0.111 0.000 1.137 496 Y CA 2.129 60.153 58.100 -0.127 0.000 1.163 496 Y CB -0.009 38.411 38.460 -0.068 0.000 0.988 496 Y HN 0.093 nan 8.280 nan 0.000 0.518 497 K N 0.281 120.700 120.400 0.031 0.000 2.025 497 K HA -0.079 4.246 4.320 0.008 0.000 0.207 497 K C 2.205 178.738 176.600 -0.111 0.000 1.049 497 K CA 1.364 57.640 56.287 -0.018 0.000 0.933 497 K CB -0.676 31.829 32.500 0.009 0.000 0.714 497 K HN 0.266 nan 8.250 nan 0.000 0.438 498 A N 0.490 123.206 122.820 -0.173 0.000 1.948 498 A HA -0.137 4.188 4.320 0.008 0.000 0.220 498 A C 2.283 179.689 177.584 -0.297 0.000 1.177 498 A CA 2.167 54.055 52.037 -0.249 0.000 0.636 498 A CB -0.973 17.717 19.000 -0.518 0.000 0.815 498 A HN 0.433 nan 8.150 nan 0.000 0.449 499 A N -1.181 121.423 122.820 -0.360 0.000 2.123 499 A HA 0.337 4.662 4.320 0.008 0.000 0.214 499 A C 2.135 179.526 177.584 -0.322 0.000 1.152 499 A CA 1.339 53.164 52.037 -0.354 0.000 0.728 499 A CB -0.721 18.045 19.000 -0.390 0.000 0.814 499 A HN 0.655 nan 8.150 nan 0.000 0.464 500 G N -0.335 108.309 108.800 -0.261 0.000 2.539 500 G HA2 -0.051 3.914 3.960 0.008 0.000 0.215 500 G HA3 -0.051 3.914 3.960 0.008 0.000 0.215 500 G C 1.547 176.446 174.900 -0.002 0.000 1.141 500 G CA 0.938 45.968 45.100 -0.116 0.000 0.806 500 G HN 0.424 nan 8.290 nan 0.000 0.533 501 K N 1.054 121.424 120.400 -0.050 0.000 2.002 501 K HA 0.077 4.401 4.320 0.008 0.000 0.209 501 K C 2.292 178.873 176.600 -0.032 0.000 1.048 501 K CA 1.015 57.288 56.287 -0.024 0.000 0.930 501 K CB -0.630 31.847 32.500 -0.037 0.000 0.714 501 K HN 0.322 nan 8.250 nan 0.000 0.438 502 I N 0.226 120.747 120.570 -0.082 0.000 2.286 502 I HA -0.270 3.905 4.170 0.008 0.000 0.248 502 I C 2.130 178.188 176.117 -0.098 0.000 1.115 502 I CA 1.232 62.480 61.300 -0.086 0.000 1.392 502 I CB -0.281 37.651 38.000 -0.115 0.000 1.065 502 I HN 0.228 nan 8.210 nan 0.000 0.418 503 A N 0.561 123.282 122.820 -0.164 0.000 1.929 503 A HA -0.164 4.161 4.320 0.008 0.000 0.216 503 A C 2.475 180.051 177.584 -0.013 0.000 1.176 503 A CA 1.620 53.511 52.037 -0.244 0.000 0.628 503 A CB -0.727 17.846 19.000 -0.712 0.000 0.816 503 A HN 0.494 nan 8.150 nan 0.000 0.444 504 S N 0.346 116.146 115.700 0.166 0.000 2.419 504 S HA -0.212 4.263 4.470 0.008 0.000 0.235 504 S C 1.512 176.170 174.600 0.096 0.000 1.019 504 S CA 1.557 59.901 58.200 0.239 0.000 0.982 504 S CB -0.444 62.863 63.200 0.178 0.000 0.789 504 S HN 0.694 nan 8.310 nan 0.000 0.490 505 E N 1.220 121.444 120.200 0.041 0.000 2.158 505 E HA 0.050 4.405 4.350 0.008 0.000 0.191 505 E C 1.700 178.305 176.600 0.008 0.000 0.982 505 E CA 0.738 57.148 56.400 0.016 0.000 0.823 505 E CB -0.005 29.696 29.700 0.001 0.000 0.766 505 E HN 0.577 nan 8.360 nan 0.000 0.468 506 K N 0.237 120.635 120.400 -0.003 0.000 2.358 506 K HA 0.110 4.434 4.320 0.008 0.000 0.197 506 K C 0.458 177.054 176.600 -0.007 0.000 1.025 506 K CA -0.109 56.168 56.287 -0.016 0.000 1.104 506 K CB 0.405 32.881 32.500 -0.041 0.000 0.855 506 K HN 0.171 nan 8.250 nan 0.000 0.531 507 C N -0.506 118.809 119.300 0.024 0.000 2.345 507 C HA 0.455 4.919 4.460 0.008 0.000 0.370 507 C C 0.532 175.544 174.990 0.035 0.000 1.209 507 C CA -0.977 58.066 59.018 0.042 0.000 2.133 507 C CB 0.775 28.593 27.740 0.129 0.000 2.293 507 C HN 0.247 nan 8.230 nan 0.000 0.544 508 N N 0.582 119.298 118.700 0.028 0.000 2.351 508 N HA 0.451 5.196 4.740 0.008 0.000 0.254 508 N C 0.321 175.839 175.510 0.014 0.000 1.241 508 N CA 0.851 53.910 53.050 0.015 0.000 0.883 508 N CB 1.074 39.563 38.487 0.003 0.000 1.202 508 N HN 1.251 nan 8.380 nan 0.000 0.512 509 G N -0.490 108.327 108.800 0.028 0.000 2.359 509 G HA2 -0.111 3.854 3.960 0.008 0.000 0.303 509 G HA3 -0.111 3.854 3.960 0.008 0.000 0.303 509 G C 0.285 175.206 174.900 0.034 0.000 1.293 509 G CA -0.396 44.712 45.100 0.012 0.000 0.964 509 G HN -0.051 nan 8.290 nan 0.000 0.531 510 S N -0.268 115.432 115.700 -0.000 0.000 2.359 510 S HA -0.096 4.379 4.470 0.008 0.000 0.222 510 S C 2.706 177.337 174.600 0.052 0.000 1.038 510 S CA 2.903 61.106 58.200 0.005 0.000 1.051 510 S CB -1.011 62.172 63.200 -0.029 0.000 0.944 510 S HN 1.718 nan 8.310 nan 0.000 0.433 511 G N 1.459 110.267 108.800 0.013 0.000 2.599 511 G HA2 -0.323 3.642 3.960 0.008 0.000 0.219 511 G HA3 -0.323 3.642 3.960 0.008 0.000 0.219 511 G C 1.697 176.596 174.900 -0.002 0.000 1.193 511 G CA 1.885 46.982 45.100 -0.005 0.000 0.778 511 G HN 0.694 nan 8.290 nan 0.000 0.589 512 S N -0.273 115.435 115.700 0.014 0.000 2.453 512 S HA 0.024 4.499 4.470 0.008 0.000 0.231 512 S C 2.083 176.683 174.600 0.001 0.000 1.005 512 S CA 1.103 59.299 58.200 -0.007 0.000 0.949 512 S CB -0.385 62.811 63.200 -0.007 0.000 0.774 512 S HN 0.375 nan 8.310 nan 0.000 0.510 513 F N 2.527 122.430 119.950 -0.078 0.000 2.069 513 F HA -0.124 4.407 4.527 0.008 0.000 0.298 513 F C 2.710 178.447 175.800 -0.106 0.000 1.113 513 F CA 2.165 60.116 58.000 -0.081 0.000 1.214 513 F CB -0.704 38.253 39.000 -0.071 0.000 0.978 513 F HN 0.338 nan 8.300 nan 0.000 0.474 514 Q N 0.150 119.936 119.800 -0.024 0.000 2.096 514 Q HA -0.215 4.130 4.340 0.008 0.000 0.204 514 Q C 2.333 178.166 176.000 -0.278 0.000 0.982 514 Q CA 2.431 58.102 55.803 -0.220 0.000 0.850 514 Q CB -0.518 28.042 28.738 -0.297 0.000 0.901 514 Q HN 0.493 nan 8.270 nan 0.000 0.422 515 V N -0.071 119.723 119.914 -0.200 0.000 2.626 515 V HA -0.153 3.972 4.120 0.008 0.000 0.252 515 V C 1.741 177.729 176.094 -0.177 0.000 1.067 515 V CA 1.884 64.087 62.300 -0.162 0.000 1.081 515 V CB -0.311 31.441 31.823 -0.118 0.000 0.686 515 V HN 0.337 nan 8.190 nan 0.000 0.468 516 E N 0.240 120.300 120.200 -0.233 0.000 2.107 516 E HA -0.087 4.267 4.350 0.008 0.000 0.191 516 E C 2.181 178.591 176.600 -0.317 0.000 0.982 516 E CA 1.386 57.636 56.400 -0.251 0.000 0.809 516 E CB -0.312 29.231 29.700 -0.262 0.000 0.756 516 E HN 0.645 nan 8.360 nan 0.000 0.459 517 L N 0.686 121.631 121.223 -0.464 0.000 1.989 517 L HA -0.210 4.135 4.340 0.008 0.000 0.211 517 L C 2.379 179.126 176.870 -0.205 0.000 1.071 517 L CA 1.313 55.893 54.840 -0.433 0.000 0.749 517 L CB -0.265 41.519 42.059 -0.459 0.000 0.890 517 L HN 0.111 nan 8.230 nan 0.000 0.431 518 I N -0.297 120.216 120.570 -0.094 0.000 2.226 518 I HA -0.320 3.855 4.170 0.008 0.000 0.245 518 I C 2.085 178.197 176.117 -0.008 0.000 1.100 518 I CA 1.296 62.597 61.300 0.003 0.000 1.374 518 I CB -0.474 37.552 38.000 0.043 0.000 1.057 518 I HN 0.267 nan 8.210 nan 0.000 0.413 519 D N 1.212 121.578 120.400 -0.057 0.000 2.106 519 D HA -0.197 4.448 4.640 0.008 0.000 0.191 519 D C 2.288 178.589 176.300 0.003 0.000 0.997 519 D CA 1.787 55.772 54.000 -0.025 0.000 0.834 519 D CB -0.311 40.447 40.800 -0.069 0.000 0.956 519 D HN 0.351 nan 8.370 nan 0.000 0.448 520 A N 0.228 122.996 122.820 -0.087 0.000 1.940 520 A HA -0.142 4.183 4.320 0.008 0.000 0.219 520 A C 2.365 179.878 177.584 -0.118 0.000 1.176 520 A CA 1.030 52.996 52.037 -0.118 0.000 0.631 520 A CB -0.760 18.121 19.000 -0.199 0.000 0.814 520 A HN 0.241 nan 8.150 nan 0.000 0.446 521 L N -2.422 118.741 121.223 -0.100 0.000 2.093 521 L HA -0.156 4.189 4.340 0.008 0.000 0.208 521 L C 2.539 179.409 176.870 -0.000 0.000 1.085 521 L CA 1.580 56.372 54.840 -0.079 0.000 0.755 521 L CB -0.521 41.515 42.059 -0.039 0.000 0.904 521 L HN 0.601 nan 8.230 nan 0.000 0.435 522 Y N 0.760 121.023 120.300 -0.061 0.000 2.114 522 Y HA -0.237 4.318 4.550 0.008 0.000 0.284 522 Y C 2.797 178.681 175.900 -0.026 0.000 1.143 522 Y CA 1.549 59.629 58.100 -0.033 0.000 1.135 522 Y CB -0.058 38.384 38.460 -0.030 0.000 0.980 522 Y HN -0.050 nan 8.280 nan 0.000 0.499 523 R N -0.690 119.859 120.500 0.081 0.000 2.066 523 R HA -0.155 4.190 4.340 0.008 0.000 0.232 523 R C 2.075 178.352 176.300 -0.038 0.000 1.131 523 R CA 1.417 57.524 56.100 0.011 0.000 0.955 523 R CB -0.680 29.655 30.300 0.058 0.000 0.851 523 R HN 0.292 nan 8.270 nan 0.000 0.432 524 L N 0.705 121.903 121.223 -0.042 0.000 2.043 524 L HA -0.197 4.148 4.340 0.008 0.000 0.212 524 L C 2.670 179.584 176.870 0.074 0.000 1.075 524 L CA 2.312 57.150 54.840 -0.003 0.000 0.752 524 L CB -1.102 40.826 42.059 -0.217 0.000 0.891 524 L HN 0.391 nan 8.230 nan 0.000 0.432 525 T N -4.513 110.031 114.554 -0.017 0.000 2.976 525 T HA -0.106 4.249 4.350 0.008 0.000 0.257 525 T C 2.127 176.793 174.700 -0.056 0.000 1.051 525 T CA 0.334 62.438 62.100 0.007 0.000 1.141 525 T CB -0.067 68.786 68.868 -0.026 0.000 0.881 525 T HN 0.004 nan 8.240 nan 0.000 0.461 526 R N 2.344 122.742 120.500 -0.170 0.000 2.127 526 R HA -0.018 4.327 4.340 0.008 0.000 0.238 526 R C 1.879 178.132 176.300 -0.078 0.000 1.134 526 R CA 1.689 57.673 56.100 -0.193 0.000 0.975 526 R CB -0.350 29.737 30.300 -0.356 0.000 0.865 526 R HN 0.862 nan 8.270 nan 0.000 0.447 527 E N -0.661 119.523 120.200 -0.025 0.000 2.585 527 E HA 0.066 4.421 4.350 0.008 0.000 0.206 527 E C -0.549 176.080 176.600 0.048 0.000 1.007 527 E CA -0.414 55.993 56.400 0.012 0.000 1.028 527 E CB -0.340 29.375 29.700 0.026 0.000 1.087 527 E HN 0.022 nan 8.360 nan 0.000 0.455 528 N N 2.188 120.925 118.700 0.062 0.000 3.027 528 N HA -0.208 4.537 4.740 0.008 0.000 0.306 528 N C -1.010 174.504 175.510 0.008 0.000 1.127 528 N CA 1.403 54.503 53.050 0.083 0.000 0.848 528 N CB -0.340 38.169 38.487 0.036 0.000 0.982 528 N HN 0.411 nan 8.380 nan 0.000 0.620 529 T N 1.180 115.734 114.554 0.000 0.000 3.296 529 T HA 0.361 4.716 4.350 0.008 0.000 0.333 529 T C -2.033 172.407 174.700 -0.433 0.000 1.280 529 T CA -1.362 60.649 62.100 -0.149 0.000 1.558 529 T CB 1.580 70.410 68.868 -0.062 0.000 0.929 529 T HN 0.030 nan 8.240 nan 0.000 0.596 530 P HA -0.095 nan 4.420 nan 0.000 0.218 530 P C 1.813 178.593 177.300 -0.866 0.000 1.146 530 P CA 0.473 62.634 63.100 -1.565 0.000 0.813 530 P CB 0.016 31.029 31.700 -1.146 0.000 0.778 531 V N -0.646 118.996 119.914 -0.453 0.000 2.439 531 V HA -0.290 3.835 4.120 0.008 0.000 0.253 531 V C 2.300 178.294 176.094 -0.166 0.000 1.074 531 V CA 2.491 64.644 62.300 -0.246 0.000 1.076 531 V CB -1.780 29.949 31.823 -0.156 0.000 0.664 531 V HN 0.231 nan 8.190 nan 0.000 0.461 532 T N -1.778 112.678 114.554 -0.163 0.000 2.857 532 T HA -0.074 4.281 4.350 0.008 0.000 0.266 532 T C 0.502 175.303 174.700 0.169 0.000 1.048 532 T CA 0.300 62.414 62.100 0.024 0.000 1.139 532 T CB -0.223 68.709 68.868 0.107 0.000 0.874 532 T HN 0.463 nan 8.240 nan 0.000 0.455 533 W N 0.911 122.198 121.300 -0.022 0.000 2.187 533 W HA 0.424 5.090 4.660 0.009 0.000 0.348 533 W C 1.580 178.086 176.519 -0.021 0.000 1.282 533 W CA -1.281 56.050 57.345 -0.023 0.000 1.271 533 W CB -0.442 29.004 29.460 -0.023 0.000 1.170 533 W HN 0.117 nan 8.180 nan 0.000 0.583 534 A N 3.598 126.542 122.820 0.207 0.000 1.898 534 A HA -0.021 4.304 4.320 0.008 0.000 0.216 534 A C -1.078 176.558 177.584 0.087 0.000 1.181 534 A CA 0.751 52.848 52.037 0.101 0.000 0.620 534 A CB -2.223 16.803 19.000 0.043 0.000 0.819 534 A HN 0.434 nan 8.150 nan 0.000 0.442 535 P HA 0.232 nan 4.420 nan 0.000 0.269 535 P C -1.056 176.287 177.300 0.071 0.000 1.209 535 P CA 0.245 63.385 63.100 0.068 0.000 0.776 535 P CB 0.598 32.347 31.700 0.082 0.000 0.876 536 K N 1.718 122.144 120.400 0.044 0.000 2.323 536 K HA 0.482 4.807 4.320 0.008 0.000 0.259 536 K C -0.643 175.982 176.600 0.041 0.000 0.947 536 K CA -0.921 55.392 56.287 0.042 0.000 0.819 536 K CB 1.445 33.970 32.500 0.043 0.000 1.109 536 K HN 0.273 nan 8.250 nan 0.000 0.429 537 L N 3.285 124.524 121.223 0.027 0.000 2.277 537 L HA 0.357 4.702 4.340 0.008 0.000 0.284 537 L C -0.316 176.548 176.870 -0.009 0.000 1.028 537 L CA 0.271 55.117 54.840 0.009 0.000 0.835 537 L CB 0.968 43.019 42.059 -0.014 0.000 1.215 537 L HN 0.829 nan 8.230 nan 0.000 0.425 538 T N 0.511 115.074 114.554 0.015 0.000 2.841 538 T HA 0.528 4.883 4.350 0.008 0.000 0.276 538 T C -0.158 174.526 174.700 -0.027 0.000 1.003 538 T CA -0.715 61.396 62.100 0.019 0.000 0.995 538 T CB 0.921 69.851 68.868 0.103 0.000 1.260 538 T HN 0.487 nan 8.240 nan 0.000 0.581 539 H N 0.631 119.773 119.070 0.120 0.000 2.473 539 H HA 0.550 5.113 4.556 0.011 0.000 0.327 539 H C 1.038 176.443 175.328 0.129 0.000 1.105 539 H CA 0.024 56.148 56.048 0.128 0.000 1.280 539 H CB 1.158 30.980 29.762 0.100 0.000 1.450 539 H HN 1.097 nan 8.280 nan 0.000 0.492 540 T N 0.000 114.715 114.554 0.269 0.000 3.816 540 T HA 0.000 4.355 4.350 0.008 0.000 0.228 540 T CA 0.000 62.210 62.100 0.184 0.000 1.349 540 T CB 0.000 68.968 68.868 0.166 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658