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 3f85_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDLLQADGN ALPSAVKLAY SPASKTFESY RVMTQVHTND ATKKVIVKLA DATA SEQUENCE DTPQLTDVLN STVQMPISVS WGGQVLSTTA KEFEAAALGY SASGVNGVSS DATA SEQUENCE SQELVISAAP KTAGTAPTAG NYSGVVSLVM TLGSDNKQVE KNITVTASVD DATA SEQUENCE PVIDLLQADG NALPSAVKLA YSPASKTFES YRVMTQVHTN DATKKVIVKL DATA SEQUENCE ADTPQLTDVL NSTVQMPISV SWGGQVLSTT AKEFEAAALG YSASGVNGVS DATA SEQUENCE SSQELVISAA PKTAGTAPTA GNYSGVVSLV MTLGSDNKQV EKNITVTASV DATA SEQUENCE DPVIDLLQAD GNALPSAVKL AYSPASKTFE SYRVMTQVHT NDATKKVIVK DATA SEQUENCE LADTPQLTDV LNSTVQMPIS VSWGGQVLST TAKEFEAAAL GYSASGVNGV DATA SEQUENCE SSSQELVISA APKTAGTAPT AGNYSGVVSL VMTLGSDNKQ VEKNITVTAS DATA SEQUENCE VDPVIL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 I N 1.026 121.615 120.570 0.031 0.000 2.545 2 I HA 0.840 5.012 4.170 0.003 0.000 0.292 2 I C -1.534 174.605 176.117 0.036 0.000 1.040 2 I CA -0.238 61.089 61.300 0.046 0.000 1.068 2 I CB 1.559 39.576 38.000 0.029 0.000 1.251 2 I HN 0.921 nan 8.210 nan 0.000 0.424 3 D N 5.874 126.314 120.400 0.066 0.000 2.756 3 D HA 0.419 5.061 4.640 0.003 0.000 0.226 3 D C -1.788 174.545 176.300 0.055 0.000 1.186 3 D CA -0.330 53.687 54.000 0.029 0.000 0.845 3 D CB 2.778 43.570 40.800 -0.013 0.000 1.610 3 D HN 0.375 nan 8.370 nan 0.000 0.465 4 L N 3.381 124.608 121.223 0.008 0.000 2.298 4 L HA 0.555 4.897 4.340 0.003 0.000 0.284 4 L C -1.247 175.635 176.870 0.021 0.000 1.013 4 L CA -0.226 54.637 54.840 0.039 0.000 0.824 4 L CB 0.907 42.953 42.059 -0.022 0.000 1.221 4 L HN 0.361 nan 8.230 nan 0.000 0.418 5 L N 3.092 124.343 121.223 0.047 0.000 2.301 5 L HA 0.536 4.877 4.340 0.003 0.000 0.264 5 L C -0.084 176.833 176.870 0.079 0.000 1.016 5 L CA -0.975 53.868 54.840 0.005 0.000 0.821 5 L CB 1.828 43.800 42.059 -0.144 0.000 1.346 5 L HN 0.519 nan 8.230 nan 0.000 0.429 6 Q N 0.043 119.880 119.800 0.062 0.000 2.432 6 Q HA 0.116 4.457 4.340 0.003 0.000 0.264 6 Q C 0.900 176.946 176.000 0.076 0.000 1.035 6 Q CA 0.326 56.172 55.803 0.071 0.000 0.908 6 Q CB 1.034 29.808 28.738 0.059 0.000 1.280 6 Q HN 0.785 nan 8.270 nan 0.000 0.455 7 A N 2.413 125.269 122.820 0.060 0.000 1.978 7 A HA -0.235 4.087 4.320 0.003 0.000 0.220 7 A C 1.508 179.124 177.584 0.053 0.000 1.170 7 A CA 2.007 54.076 52.037 0.053 0.000 0.636 7 A CB -0.472 18.537 19.000 0.015 0.000 0.810 7 A HN 0.938 nan 8.150 nan 0.000 0.448 8 D N -1.842 118.582 120.400 0.041 0.000 2.310 8 D HA 0.156 4.798 4.640 0.003 0.000 0.212 8 D C 1.281 177.608 176.300 0.046 0.000 0.965 8 D CA 1.457 55.479 54.000 0.037 0.000 0.879 8 D CB -0.605 40.211 40.800 0.026 0.000 0.921 8 D HN 0.927 nan 8.370 nan 0.000 0.510 9 G N -0.176 108.656 108.800 0.053 0.000 2.201 9 G HA2 -0.268 3.693 3.960 0.003 0.000 0.212 9 G HA3 -0.268 3.693 3.960 0.003 0.000 0.212 9 G C 0.147 175.048 174.900 0.001 0.000 0.994 9 G CA -0.007 45.116 45.100 0.037 0.000 0.644 9 G HN 0.550 nan 8.290 nan 0.000 0.508 10 N N 1.434 120.142 118.700 0.013 0.000 2.479 10 N HA 0.556 5.298 4.740 0.003 0.000 0.257 10 N C 0.791 176.301 175.510 0.000 0.000 1.232 10 N CA 0.729 53.784 53.050 0.008 0.000 0.920 10 N CB 0.907 39.407 38.487 0.022 0.000 1.105 10 N HN 0.923 nan 8.380 nan 0.000 0.444 11 A N 3.328 126.143 122.820 -0.009 0.000 2.540 11 A HA 0.114 4.435 4.320 0.003 0.000 0.239 11 A C 0.602 178.196 177.584 0.017 0.000 1.061 11 A CA -0.236 51.796 52.037 -0.009 0.000 0.758 11 A CB -0.335 18.656 19.000 -0.015 0.000 0.991 11 A HN 0.766 nan 8.150 nan 0.000 0.502 12 L N 3.910 125.149 121.223 0.028 0.000 2.693 12 L HA -0.013 4.328 4.340 0.003 0.000 0.292 12 L C -1.354 175.532 176.870 0.027 0.000 1.243 12 L CA -0.621 54.249 54.840 0.051 0.000 0.903 12 L CB -0.160 41.927 42.059 0.047 0.000 1.160 12 L HN 0.598 nan 8.230 nan 0.000 0.496 13 P HA 0.019 nan 4.420 nan 0.000 0.268 13 P C 0.218 177.489 177.300 -0.048 0.000 1.205 13 P CA -0.271 62.820 63.100 -0.015 0.000 0.771 13 P CB 0.814 32.488 31.700 -0.044 0.000 0.858 14 S N 0.985 116.657 115.700 -0.047 0.000 2.562 14 S HA 0.322 4.793 4.470 0.003 0.000 0.221 14 S C 0.827 175.382 174.600 -0.074 0.000 0.975 14 S CA -0.006 58.163 58.200 -0.052 0.000 0.918 14 S CB -0.073 63.105 63.200 -0.037 0.000 0.772 14 S HN 0.752 nan 8.310 nan 0.000 0.531 15 A N 0.478 123.239 122.820 -0.099 0.000 2.515 15 A HA 0.752 5.073 4.320 0.003 0.000 0.298 15 A C -1.249 176.218 177.584 -0.196 0.000 1.059 15 A CA -0.654 51.311 52.037 -0.120 0.000 0.698 15 A CB 1.823 20.778 19.000 -0.076 0.000 1.289 15 A HN 0.242 nan 8.150 nan 0.000 0.404 16 V N 2.038 121.820 119.914 -0.219 0.000 2.612 16 V HA 0.401 4.523 4.120 0.003 0.000 0.301 16 V C -0.306 175.701 176.094 -0.145 0.000 1.059 16 V CA -0.619 61.497 62.300 -0.307 0.000 0.886 16 V CB 1.954 33.437 31.823 -0.567 0.000 1.007 16 V HN 0.898 nan 8.190 nan 0.000 0.426 17 K N 5.072 125.429 120.400 -0.072 0.000 2.211 17 K HA 0.600 4.922 4.320 0.003 0.000 0.275 17 K C -0.934 175.698 176.600 0.053 0.000 1.024 17 K CA -0.599 55.689 56.287 0.000 0.000 0.887 17 K CB 0.946 33.465 32.500 0.032 0.000 1.084 17 K HN 0.608 nan 8.250 nan 0.000 0.463 18 L N 4.523 125.784 121.223 0.063 0.000 2.288 18 L HA 0.297 4.638 4.340 0.003 0.000 0.283 18 L C 0.341 177.376 176.870 0.274 0.000 1.072 18 L CA -0.775 54.149 54.840 0.141 0.000 0.862 18 L CB 0.977 43.066 42.059 0.049 0.000 1.245 18 L HN 0.715 nan 8.230 nan 0.000 0.432 19 A N 3.263 126.224 122.820 0.235 0.000 2.567 19 A HA -0.029 4.292 4.320 0.003 0.000 0.240 19 A C -0.760 177.017 177.584 0.322 0.000 1.053 19 A CA 0.369 52.548 52.037 0.236 0.000 0.755 19 A CB -0.189 18.897 19.000 0.144 0.000 0.978 19 A HN 0.596 nan 8.150 nan 0.000 0.507 20 Y N 3.050 123.450 120.300 0.166 0.000 2.330 20 Y HA 0.479 5.029 4.550 -0.001 0.000 0.336 20 Y C 0.313 176.189 175.900 -0.040 0.000 1.036 20 Y CA -0.414 57.691 58.100 0.008 0.000 1.125 20 Y CB 1.453 39.925 38.460 0.021 0.000 1.194 20 Y HN 0.682 nan 8.280 nan 0.000 0.469 21 S N 6.667 121.975 115.700 -0.654 0.000 2.429 21 S HA 0.358 4.829 4.470 0.003 0.000 0.302 21 S C -2.421 171.589 174.600 -0.983 0.000 1.115 21 S CA -1.531 56.315 58.200 -0.590 0.000 1.095 21 S CB 1.640 64.650 63.200 -0.317 0.000 0.987 21 S HN 0.600 nan 8.310 nan 0.000 0.474 22 P HA 0.031 nan 4.420 nan 0.000 0.223 22 P C 1.420 178.586 177.300 -0.223 0.000 1.151 22 P CA 0.925 63.818 63.100 -0.345 0.000 0.787 22 P CB -0.019 31.677 31.700 -0.007 0.000 0.788 23 A N 0.582 123.279 122.820 -0.205 0.000 1.858 23 A HA -0.169 4.153 4.320 0.003 0.000 0.216 23 A C 2.334 179.830 177.584 -0.146 0.000 1.190 23 A CA 2.473 54.428 52.037 -0.135 0.000 0.617 23 A CB -1.450 17.486 19.000 -0.107 0.000 0.827 23 A HN 0.351 nan 8.150 nan 0.000 0.443 24 S N -1.834 113.741 115.700 -0.208 0.000 2.524 24 S HA 0.126 4.597 4.470 0.003 0.000 0.216 24 S C 0.742 175.216 174.600 -0.209 0.000 0.987 24 S CA 0.770 58.863 58.200 -0.177 0.000 0.909 24 S CB -0.185 62.919 63.200 -0.160 0.000 0.781 24 S HN 0.499 nan 8.310 nan 0.000 0.521 25 K N 1.378 121.570 120.400 -0.346 0.000 3.088 25 K HA -0.145 4.176 4.320 0.003 0.000 0.273 25 K C -0.034 176.406 176.600 -0.267 0.000 1.111 25 K CA 1.094 57.212 56.287 -0.281 0.000 0.803 25 K CB -2.651 29.829 32.500 -0.032 0.000 1.226 25 K HN 0.803 nan 8.250 nan 0.000 0.485 26 T N -2.771 111.522 114.554 -0.435 0.000 2.930 26 T HA 0.711 5.063 4.350 0.003 0.000 0.290 26 T C -0.123 174.305 174.700 -0.453 0.000 1.052 26 T CA -1.009 60.889 62.100 -0.338 0.000 1.017 26 T CB 1.122 69.911 68.868 -0.131 0.000 1.137 26 T HN 0.078 nan 8.240 nan 0.000 0.511 27 F N 0.797 120.812 119.950 0.108 0.000 2.404 27 F HA 0.431 4.958 4.527 -0.000 0.000 0.345 27 F C 1.017 176.852 175.800 0.057 0.000 1.110 27 F CA -0.988 57.077 58.000 0.107 0.000 1.130 27 F CB 1.079 40.138 39.000 0.099 0.000 1.129 27 F HN 0.698 nan 8.300 nan 0.000 0.500 28 E N 2.029 122.363 120.200 0.222 0.000 2.324 28 E HA 0.125 4.477 4.350 0.003 0.000 0.271 28 E C -0.496 176.210 176.600 0.177 0.000 1.028 28 E CA -0.281 56.209 56.400 0.150 0.000 0.890 28 E CB 0.603 30.370 29.700 0.111 0.000 1.004 28 E HN 0.604 nan 8.360 nan 0.000 0.431 29 S N 3.371 119.154 115.700 0.138 0.000 2.560 29 S HA -0.049 4.423 4.470 0.003 0.000 0.284 29 S C -0.587 174.109 174.600 0.160 0.000 1.327 29 S CA -0.304 57.978 58.200 0.138 0.000 1.055 29 S CB 0.212 63.468 63.200 0.093 0.000 0.868 29 S HN 0.473 nan 8.310 nan 0.000 0.506 30 Y N 3.162 123.489 120.300 0.046 0.000 2.402 30 Y HA 0.350 4.902 4.550 0.002 0.000 0.333 30 Y C 0.336 176.259 175.900 0.038 0.000 1.076 30 Y CA -0.115 58.009 58.100 0.039 0.000 1.299 30 Y CB 0.367 38.847 38.460 0.033 0.000 1.197 30 Y HN 0.532 nan 8.280 nan 0.000 0.517 31 R N 4.263 124.442 120.500 -0.535 0.000 2.686 31 R HA 0.787 5.129 4.340 0.003 0.000 0.286 31 R C -1.814 174.059 176.300 -0.712 0.000 0.969 31 R CA -1.176 54.641 56.100 -0.473 0.000 0.898 31 R CB 2.454 32.623 30.300 -0.219 0.000 1.183 31 R HN 0.523 nan 8.270 nan 0.000 0.456 32 V N 4.145 123.787 119.914 -0.454 0.000 2.852 32 V HA 0.309 4.430 4.120 0.003 0.000 0.300 32 V C -1.168 174.862 176.094 -0.107 0.000 1.205 32 V CA -0.833 61.299 62.300 -0.279 0.000 0.940 32 V CB 2.289 33.977 31.823 -0.224 0.000 1.047 32 V HN 0.676 nan 8.190 nan 0.000 0.429 33 M N 4.918 124.471 119.600 -0.080 0.000 2.219 33 M HA 0.395 4.877 4.480 0.003 0.000 0.353 33 M C 0.341 176.642 176.300 0.002 0.000 1.304 33 M CA 0.442 55.709 55.300 -0.056 0.000 1.115 33 M CB 0.564 33.131 32.600 -0.056 0.000 1.664 33 M HN 0.900 nan 8.290 nan 0.000 0.459 34 T N 1.640 116.204 114.554 0.016 0.000 2.916 34 T HA 0.780 5.132 4.350 0.003 0.000 0.292 34 T C -0.624 174.132 174.700 0.093 0.000 1.064 34 T CA -0.993 61.173 62.100 0.110 0.000 1.011 34 T CB 2.181 71.216 68.868 0.278 0.000 1.152 34 T HN 0.614 nan 8.240 nan 0.000 0.510 35 Q N 0.707 120.607 119.800 0.167 0.000 2.347 35 Q HA 0.585 4.926 4.340 0.003 0.000 0.271 35 Q C -1.118 175.054 176.000 0.286 0.000 1.064 35 Q CA -1.155 54.751 55.803 0.171 0.000 0.800 35 Q CB 2.881 31.698 28.738 0.132 0.000 1.304 35 Q HN 0.619 nan 8.270 nan 0.000 0.438 36 V N 2.436 122.491 119.914 0.236 0.000 2.521 36 V HA 0.069 4.190 4.120 0.003 0.000 0.286 36 V C -0.093 176.159 176.094 0.263 0.000 1.034 36 V CA -0.009 62.443 62.300 0.253 0.000 1.045 36 V CB 0.040 31.998 31.823 0.226 0.000 0.974 36 V HN 0.671 nan 8.190 nan 0.000 0.480 37 H N 2.776 121.920 119.070 0.124 0.000 2.581 37 H HA 0.385 4.943 4.556 0.003 0.000 0.308 37 H C -0.057 175.329 175.328 0.096 0.000 1.040 37 H CA -0.198 55.918 56.048 0.113 0.000 1.231 37 H CB 1.854 31.657 29.762 0.069 0.000 1.396 37 H HN 0.654 nan 8.280 nan 0.000 0.467 38 T N 1.702 116.349 114.554 0.155 0.000 2.912 38 T HA 0.060 4.412 4.350 0.003 0.000 0.288 38 T C 1.216 175.921 174.700 0.008 0.000 1.030 38 T CA -0.577 61.568 62.100 0.074 0.000 1.020 38 T CB 1.496 70.395 68.868 0.052 0.000 1.056 38 T HN 0.670 nan 8.240 nan 0.000 0.480 39 N N 1.536 120.235 118.700 -0.001 0.000 2.188 39 N HA -0.048 4.694 4.740 0.003 0.000 0.184 39 N C -0.370 175.102 175.510 -0.064 0.000 1.018 39 N CA 0.911 53.948 53.050 -0.022 0.000 0.858 39 N CB 0.281 38.762 38.487 -0.010 0.000 0.989 39 N HN 0.540 nan 8.380 nan 0.000 0.426 40 D N -1.488 118.854 120.400 -0.097 0.000 2.479 40 D HA 0.345 4.987 4.640 0.003 0.000 0.246 40 D C -0.617 175.535 176.300 -0.248 0.000 1.336 40 D CA -0.462 53.460 54.000 -0.131 0.000 0.967 40 D CB 1.324 42.083 40.800 -0.069 0.000 1.275 40 D HN 0.130 nan 8.370 nan 0.000 0.577 41 A N 2.450 125.039 122.820 -0.385 0.000 2.251 41 A HA 0.091 4.413 4.320 0.003 0.000 0.209 41 A C 1.526 178.879 177.584 -0.386 0.000 1.187 41 A CA 1.064 52.624 52.037 -0.794 0.000 0.823 41 A CB -0.265 18.256 19.000 -0.799 0.000 0.846 41 A HN 0.556 nan 8.150 nan 0.000 0.486 42 T N -3.318 111.137 114.554 -0.165 0.000 3.022 42 T HA 0.245 4.597 4.350 0.003 0.000 0.250 42 T C 0.718 175.427 174.700 0.014 0.000 1.060 42 T CA -0.010 62.066 62.100 -0.039 0.000 1.013 42 T CB 0.082 68.931 68.868 -0.031 0.000 0.982 42 T HN 0.258 nan 8.240 nan 0.000 0.508 43 K N 2.533 122.936 120.400 0.005 0.000 2.144 43 K HA 0.307 4.629 4.320 0.003 0.000 0.270 43 K C 0.293 176.960 176.600 0.112 0.000 1.005 43 K CA -0.727 55.589 56.287 0.047 0.000 0.932 43 K CB 0.984 33.499 32.500 0.026 0.000 1.021 43 K HN 0.399 nan 8.250 nan 0.000 0.462 44 K N 0.555 121.023 120.400 0.114 0.000 2.355 44 K HA 0.138 4.459 4.320 0.003 0.000 0.270 44 K C -0.614 176.085 176.600 0.164 0.000 1.003 44 K CA -0.462 55.917 56.287 0.154 0.000 0.957 44 K CB 0.663 33.238 32.500 0.125 0.000 0.939 44 K HN 0.105 nan 8.250 nan 0.000 0.482 45 V N 4.247 124.296 119.914 0.225 0.000 2.334 45 V HA 0.249 4.371 4.120 0.003 0.000 0.281 45 V C -0.298 175.934 176.094 0.230 0.000 1.016 45 V CA -0.847 61.569 62.300 0.193 0.000 0.832 45 V CB 0.742 32.678 31.823 0.188 0.000 0.999 45 V HN 0.622 nan 8.190 nan 0.000 0.439 46 I N 5.806 126.458 120.570 0.136 0.000 2.325 46 I HA 0.431 4.602 4.170 0.003 0.000 0.291 46 I C -0.201 175.960 176.117 0.072 0.000 1.019 46 I CA -0.155 61.223 61.300 0.130 0.000 1.302 46 I CB 1.477 39.521 38.000 0.073 0.000 1.401 46 I HN 0.287 nan 8.210 nan 0.000 0.485 47 V N 6.784 126.775 119.914 0.128 0.000 2.487 47 V HA 0.657 4.779 4.120 0.003 0.000 0.298 47 V C -0.222 175.902 176.094 0.051 0.000 1.028 47 V CA -0.730 61.578 62.300 0.013 0.000 0.860 47 V CB 1.513 33.300 31.823 -0.061 0.000 0.991 47 V HN 0.858 nan 8.190 nan 0.000 0.427 48 K N 4.198 124.590 120.400 -0.014 0.000 2.522 48 K HA 0.804 5.126 4.320 0.003 0.000 0.275 48 K C -1.729 174.857 176.600 -0.022 0.000 1.006 48 K CA -1.081 55.208 56.287 0.003 0.000 0.890 48 K CB 2.064 34.569 32.500 0.008 0.000 1.475 48 K HN 0.416 nan 8.250 nan 0.000 0.441 49 L N 1.463 122.683 121.223 -0.005 0.000 2.325 49 L HA 0.455 4.796 4.340 0.003 0.000 0.279 49 L C 1.185 178.048 176.870 -0.012 0.000 1.054 49 L CA -0.717 54.115 54.840 -0.013 0.000 0.804 49 L CB 1.634 43.692 42.059 -0.001 0.000 1.200 49 L HN 1.052 nan 8.230 nan 0.000 0.436 50 A N 2.042 124.851 122.820 -0.018 0.000 1.930 50 A HA -0.037 4.285 4.320 0.003 0.000 0.217 50 A C 0.221 177.799 177.584 -0.010 0.000 1.175 50 A CA 1.227 53.255 52.037 -0.015 0.000 0.627 50 A CB -0.301 18.688 19.000 -0.019 0.000 0.815 50 A HN 0.849 nan 8.150 nan 0.000 0.443 51 D N -3.033 117.362 120.400 -0.009 0.000 2.552 51 D HA 0.437 5.078 4.640 0.003 0.000 0.239 51 D C -0.997 175.301 176.300 -0.004 0.000 1.139 51 D CA -0.396 53.600 54.000 -0.006 0.000 0.914 51 D CB 1.234 42.029 40.800 -0.008 0.000 1.461 51 D HN -0.100 nan 8.370 nan 0.000 0.462 52 T N 2.667 117.220 114.554 -0.001 0.000 2.751 52 T HA 0.318 4.670 4.350 0.003 0.000 0.290 52 T C -2.176 172.522 174.700 -0.003 0.000 0.919 52 T CA -0.855 61.245 62.100 0.001 0.000 1.136 52 T CB 0.183 69.053 68.868 0.003 0.000 0.875 52 T HN 0.162 nan 8.240 nan 0.000 0.532 53 P HA 0.357 nan 4.420 nan 0.000 0.284 53 P C -0.783 176.507 177.300 -0.017 0.000 1.253 53 P CA -0.674 62.419 63.100 -0.012 0.000 0.800 53 P CB 0.927 32.619 31.700 -0.013 0.000 0.961 54 Q N 1.450 121.238 119.800 -0.020 0.000 2.359 54 Q HA 0.446 4.787 4.340 0.003 0.000 0.274 54 Q C -0.565 175.418 176.000 -0.029 0.000 1.074 54 Q CA -0.764 55.025 55.803 -0.023 0.000 0.810 54 Q CB 2.513 31.248 28.738 -0.005 0.000 1.342 54 Q HN 0.476 nan 8.270 nan 0.000 0.427 55 L N 1.631 122.820 121.223 -0.057 0.000 2.319 55 L HA 0.422 4.764 4.340 0.003 0.000 0.280 55 L C 0.097 177.035 176.870 0.113 0.000 1.099 55 L CA 0.090 54.917 54.840 -0.022 0.000 0.828 55 L CB 0.922 42.876 42.059 -0.174 0.000 1.150 55 L HN 0.415 nan 8.230 nan 0.000 0.442 56 T N 1.178 115.826 114.554 0.158 0.000 2.829 56 T HA 0.142 4.494 4.350 0.003 0.000 0.280 56 T C -0.565 174.201 174.700 0.110 0.000 0.999 56 T CA -0.598 61.594 62.100 0.154 0.000 0.983 56 T CB 1.537 70.436 68.868 0.052 0.000 0.968 56 T HN 0.499 nan 8.240 nan 0.000 0.446 57 D N 2.332 122.720 120.400 -0.019 0.000 2.434 57 D HA 0.016 4.657 4.640 0.003 0.000 0.252 57 D C 1.310 177.501 176.300 -0.182 0.000 1.185 57 D CA -0.022 53.760 54.000 -0.362 0.000 0.886 57 D CB 0.725 41.266 40.800 -0.432 0.000 1.148 57 D HN 0.171 nan 8.370 nan 0.000 0.483 58 V N 4.575 124.378 119.914 -0.185 0.000 2.380 58 V HA -0.259 3.862 4.120 0.003 0.000 0.251 58 V C 2.202 178.240 176.094 -0.094 0.000 1.063 58 V CA 1.543 63.778 62.300 -0.110 0.000 1.055 58 V CB -0.536 31.229 31.823 -0.097 0.000 0.657 58 V HN 0.666 nan 8.190 nan 0.000 0.455 59 L N -0.902 120.250 121.223 -0.118 0.000 2.270 59 L HA 0.143 4.484 4.340 0.003 0.000 0.210 59 L C 0.899 177.727 176.870 -0.070 0.000 1.104 59 L CA 0.660 55.448 54.840 -0.087 0.000 0.804 59 L CB -0.070 41.935 42.059 -0.091 0.000 0.937 59 L HN 0.373 nan 8.230 nan 0.000 0.450 60 N N -0.965 117.686 118.700 -0.082 0.000 2.500 60 N HA 0.089 4.830 4.740 0.003 0.000 0.291 60 N C 0.145 175.634 175.510 -0.035 0.000 1.092 60 N CA 0.025 53.044 53.050 -0.051 0.000 0.890 60 N CB 2.031 40.490 38.487 -0.047 0.000 1.466 60 N HN -0.293 nan 8.380 nan 0.000 0.507 61 S N 1.112 116.801 115.700 -0.019 0.000 2.428 61 S HA -0.092 4.380 4.470 0.003 0.000 0.230 61 S C 1.716 176.323 174.600 0.012 0.000 1.014 61 S CA 1.916 60.114 58.200 -0.004 0.000 0.957 61 S CB 0.051 63.248 63.200 -0.006 0.000 0.784 61 S HN 0.784 nan 8.310 nan 0.000 0.499 62 T N -0.598 113.962 114.554 0.011 0.000 2.951 62 T HA 0.088 4.439 4.350 0.003 0.000 0.268 62 T C 0.672 175.393 174.700 0.036 0.000 1.073 62 T CA 0.384 62.495 62.100 0.019 0.000 1.134 62 T CB -0.453 68.422 68.868 0.012 0.000 0.884 62 T HN 0.085 nan 8.240 nan 0.000 0.479 63 V N 3.568 123.512 119.914 0.050 0.000 2.387 63 V HA 0.311 4.432 4.120 0.003 0.000 0.260 63 V C -0.181 176.009 176.094 0.161 0.000 1.054 63 V CA -0.563 61.797 62.300 0.101 0.000 0.967 63 V CB -0.299 31.594 31.823 0.117 0.000 1.036 63 V HN 0.637 nan 8.190 nan 0.000 0.481 64 Q N 4.904 124.773 119.800 0.116 0.000 2.359 64 Q HA 0.812 5.154 4.340 0.003 0.000 0.274 64 Q C -1.355 174.655 176.000 0.016 0.000 1.074 64 Q CA -0.890 54.964 55.803 0.086 0.000 0.810 64 Q CB 2.867 31.634 28.738 0.049 0.000 1.342 64 Q HN 0.564 nan 8.270 nan 0.000 0.427 65 M N 2.503 122.070 119.600 -0.055 0.000 2.321 65 M HA 0.467 4.948 4.480 0.003 0.000 0.315 65 M C -2.514 173.737 176.300 -0.082 0.000 1.052 65 M CA -2.227 53.012 55.300 -0.101 0.000 0.936 65 M CB 2.353 34.814 32.600 -0.231 0.000 1.639 65 M HN 0.425 nan 8.290 nan 0.000 0.433 66 P HA 0.212 nan 4.420 nan 0.000 0.271 66 P C -0.887 176.386 177.300 -0.044 0.000 1.216 66 P CA 0.167 63.248 63.100 -0.032 0.000 0.771 66 P CB 0.435 32.130 31.700 -0.009 0.000 0.864 67 I N 1.646 122.192 120.570 -0.040 0.000 2.428 67 I HA 0.177 4.349 4.170 0.003 0.000 0.289 67 I C 0.990 177.107 176.117 -0.000 0.000 1.019 67 I CA -0.012 61.268 61.300 -0.033 0.000 1.351 67 I CB 0.964 38.941 38.000 -0.039 0.000 1.412 67 I HN 0.271 nan 8.210 nan 0.000 0.513 68 S N 4.863 120.573 115.700 0.016 0.000 2.454 68 S HA 0.635 5.106 4.470 0.003 0.000 0.306 68 S C -0.713 173.920 174.600 0.056 0.000 1.100 68 S CA -0.555 57.667 58.200 0.037 0.000 1.087 68 S CB 1.129 64.355 63.200 0.042 0.000 1.019 68 S HN 0.297 nan 8.310 nan 0.000 0.480 69 V N 4.473 124.427 119.914 0.067 0.000 2.444 69 V HA 0.643 4.764 4.120 0.003 0.000 0.294 69 V C -0.072 176.097 176.094 0.124 0.000 1.022 69 V CA -0.737 61.620 62.300 0.094 0.000 0.850 69 V CB 1.443 33.314 31.823 0.080 0.000 0.992 69 V HN 0.893 nan 8.190 nan 0.000 0.426 70 S N 3.994 119.783 115.700 0.148 0.000 2.532 70 S HA 0.816 5.287 4.470 0.003 0.000 0.301 70 S C -1.491 173.278 174.600 0.280 0.000 1.083 70 S CA -0.632 57.679 58.200 0.186 0.000 1.025 70 S CB 1.951 65.228 63.200 0.127 0.000 1.056 70 S HN 0.805 nan 8.310 nan 0.000 0.494 71 W N 2.224 123.575 121.300 0.085 0.000 3.042 71 W HA 0.551 5.212 4.660 0.002 0.000 0.337 71 W C 0.560 177.132 176.519 0.088 0.000 1.086 71 W CA 0.302 57.671 57.345 0.040 0.000 1.236 71 W CB 1.376 30.825 29.460 -0.017 0.000 1.381 71 W HN 1.582 nan 8.180 nan 0.000 0.472 72 G N 3.216 111.704 108.800 -0.521 0.000 2.179 72 G HA2 0.082 4.044 3.960 0.003 0.000 0.257 72 G HA3 0.082 4.044 3.960 0.003 0.000 0.257 72 G C 1.008 175.878 174.900 -0.050 0.000 1.010 72 G CA 1.034 45.861 45.100 -0.454 0.000 0.736 72 G HN 2.224 nan 8.290 nan 0.000 0.513 73 G N -2.247 106.544 108.800 -0.015 0.000 2.143 73 G HA2 -0.175 3.787 3.960 0.003 0.000 0.249 73 G HA3 -0.175 3.787 3.960 0.003 0.000 0.249 73 G C 0.085 175.040 174.900 0.091 0.000 0.981 73 G CA 1.027 46.146 45.100 0.032 0.000 0.665 73 G HN 1.191 nan 8.290 nan 0.000 0.528 74 Q N -0.133 119.781 119.800 0.190 0.000 2.333 74 Q HA 0.580 4.921 4.340 0.003 0.000 0.267 74 Q C 0.105 176.229 176.000 0.206 0.000 1.012 74 Q CA -0.706 55.213 55.803 0.194 0.000 0.824 74 Q CB 2.450 31.340 28.738 0.253 0.000 1.290 74 Q HN 0.191 nan 8.270 nan 0.000 0.449 75 V N 3.970 123.962 119.914 0.129 0.000 2.555 75 V HA 0.203 4.325 4.120 0.003 0.000 0.286 75 V C 0.478 176.646 176.094 0.122 0.000 1.044 75 V CA -0.088 62.281 62.300 0.114 0.000 1.026 75 V CB 0.413 32.279 31.823 0.071 0.000 0.981 75 V HN 0.537 nan 8.190 nan 0.000 0.480 76 L N 5.089 126.388 121.223 0.126 0.000 2.360 76 L HA 0.743 5.084 4.340 0.003 0.000 0.271 76 L C 0.413 177.324 176.870 0.068 0.000 1.057 76 L CA -0.010 54.897 54.840 0.112 0.000 0.803 76 L CB 1.791 43.920 42.059 0.117 0.000 1.207 76 L HN 0.859 nan 8.230 nan 0.000 0.445 77 S N -1.937 113.795 115.700 0.054 0.000 2.819 77 S HA 0.268 4.740 4.470 0.003 0.000 0.299 77 S C 0.526 175.140 174.600 0.024 0.000 1.192 77 S CA 0.063 58.283 58.200 0.034 0.000 0.847 77 S CB 1.271 64.488 63.200 0.029 0.000 1.224 77 S HN 0.678 nan 8.310 nan 0.000 0.537 78 T N -1.013 113.550 114.554 0.016 0.000 3.113 78 T HA 0.145 4.496 4.350 0.003 0.000 0.263 78 T C 0.606 175.314 174.700 0.012 0.000 1.143 78 T CA 0.847 62.954 62.100 0.011 0.000 1.090 78 T CB -0.860 68.012 68.868 0.006 0.000 0.922 78 T HN 0.598 nan 8.240 nan 0.000 0.521 79 T N 2.912 117.476 114.554 0.017 0.000 2.771 79 T HA 0.641 4.993 4.350 0.003 0.000 0.291 79 T C 0.198 174.914 174.700 0.026 0.000 0.954 79 T CA -0.587 61.523 62.100 0.017 0.000 1.045 79 T CB 1.091 69.967 68.868 0.013 0.000 0.917 79 T HN 0.485 nan 8.240 nan 0.000 0.484 80 A N 4.247 127.083 122.820 0.026 0.000 2.363 80 A HA 0.464 4.785 4.320 0.003 0.000 0.270 80 A C 0.273 177.882 177.584 0.042 0.000 1.121 80 A CA -0.502 51.560 52.037 0.041 0.000 0.800 80 A CB 0.270 19.292 19.000 0.037 0.000 1.052 80 A HN 0.789 nan 8.150 nan 0.000 0.493 81 K N 1.689 122.132 120.400 0.072 0.000 2.130 81 K HA 0.380 4.702 4.320 0.003 0.000 0.268 81 K C -0.840 175.809 176.600 0.082 0.000 0.983 81 K CA -0.273 56.025 56.287 0.019 0.000 0.893 81 K CB 1.258 33.722 32.500 -0.060 0.000 1.066 81 K HN 0.701 nan 8.250 nan 0.000 0.450 82 E N 1.895 122.095 120.200 -0.000 0.000 2.115 82 E HA 0.202 4.554 4.350 0.003 0.000 0.282 82 E C -1.258 175.351 176.600 0.015 0.000 0.987 82 E CA -0.286 56.161 56.400 0.078 0.000 0.797 82 E CB 0.497 30.224 29.700 0.046 0.000 1.086 82 E HN 0.241 nan 8.360 nan 0.000 0.397 83 F N 2.943 122.962 119.950 0.114 0.000 2.371 83 F HA 0.176 4.704 4.527 0.002 0.000 0.363 83 F C 0.824 176.688 175.800 0.107 0.000 1.122 83 F CA -0.745 57.331 58.000 0.126 0.000 1.129 83 F CB 0.778 39.905 39.000 0.211 0.000 1.173 83 F HN 0.216 nan 8.300 nan 0.000 0.489 84 E N 1.951 122.267 120.200 0.193 0.000 2.502 84 E HA -0.019 4.333 4.350 0.003 0.000 0.261 84 E C 1.032 177.750 176.600 0.197 0.000 0.974 84 E CA 0.257 56.751 56.400 0.157 0.000 0.936 84 E CB 0.884 30.639 29.700 0.091 0.000 0.926 84 E HN 0.770 nan 8.360 nan 0.000 0.459 85 A N 3.971 126.916 122.820 0.209 0.000 1.940 85 A HA -0.231 4.091 4.320 0.003 0.000 0.219 85 A C 2.155 179.867 177.584 0.213 0.000 1.176 85 A CA 2.135 54.348 52.037 0.292 0.000 0.631 85 A CB -0.460 18.726 19.000 0.310 0.000 0.814 85 A HN 0.695 nan 8.150 nan 0.000 0.446 86 A N -0.208 122.698 122.820 0.143 0.000 1.892 86 A HA 0.104 4.425 4.320 0.003 0.000 0.218 86 A C 2.163 179.780 177.584 0.054 0.000 1.188 86 A CA 2.102 54.196 52.037 0.094 0.000 0.631 86 A CB -0.875 18.166 19.000 0.067 0.000 0.822 86 A HN 1.278 nan 8.150 nan 0.000 0.447 87 A N -1.284 121.567 122.820 0.052 0.000 2.411 87 A HA 0.558 4.879 4.320 0.003 0.000 0.251 87 A C 1.316 178.894 177.584 -0.009 0.000 1.317 87 A CA -0.124 51.926 52.037 0.022 0.000 0.904 87 A CB -0.421 18.600 19.000 0.034 0.000 0.993 87 A HN 0.425 nan 8.150 nan 0.000 0.504 88 L N -1.373 119.809 121.223 -0.068 0.000 2.554 88 L HA 0.264 4.605 4.340 0.003 0.000 0.225 88 L C 1.438 178.092 176.870 -0.360 0.000 1.104 88 L CA 0.626 55.314 54.840 -0.253 0.000 0.866 88 L CB 0.121 41.953 42.059 -0.377 0.000 1.047 88 L HN 0.543 nan 8.230 nan 0.000 0.468 89 G N -0.391 108.276 108.800 -0.223 0.000 2.341 89 G HA2 -0.310 3.651 3.960 0.003 0.000 0.278 89 G HA3 -0.310 3.651 3.960 0.003 0.000 0.278 89 G C 0.203 175.029 174.900 -0.123 0.000 1.111 89 G CA -0.008 45.010 45.100 -0.137 0.000 0.982 89 G HN 0.337 nan 8.290 nan 0.000 0.502 90 Y N -0.219 120.076 120.300 -0.009 0.000 2.373 90 Y HA 0.021 4.572 4.550 0.003 0.000 0.293 90 Y C 2.845 178.733 175.900 -0.021 0.000 1.129 90 Y CA 1.641 59.731 58.100 -0.017 0.000 1.226 90 Y CB 0.260 38.716 38.460 -0.007 0.000 1.000 90 Y HN 0.504 nan 8.280 nan 0.000 0.549 91 S N -0.821 114.958 115.700 0.133 0.000 2.478 91 S HA 0.032 4.504 4.470 0.003 0.000 0.222 91 S C 2.177 176.798 174.600 0.035 0.000 1.008 91 S CA 0.617 58.860 58.200 0.072 0.000 0.928 91 S CB -0.258 62.976 63.200 0.056 0.000 0.781 91 S HN 0.434 nan 8.310 nan 0.000 0.518 92 A N 1.564 124.394 122.820 0.017 0.000 1.908 92 A HA -0.102 4.220 4.320 0.003 0.000 0.218 92 A C 2.322 179.902 177.584 -0.007 0.000 1.181 92 A CA 2.194 54.228 52.037 -0.005 0.000 0.627 92 A CB -1.136 17.848 19.000 -0.027 0.000 0.818 92 A HN 0.726 nan 8.150 nan 0.000 0.445 93 S N -1.521 114.175 115.700 -0.006 0.000 2.423 93 S HA 0.232 4.703 4.470 0.003 0.000 0.231 93 S C 1.720 176.318 174.600 -0.003 0.000 1.014 93 S CA 1.442 59.634 58.200 -0.013 0.000 0.965 93 S CB -0.737 62.450 63.200 -0.021 0.000 0.785 93 S HN 2.035 nan 8.310 nan 0.000 0.495 94 G N -0.065 108.740 108.800 0.007 0.000 2.189 94 G HA2 -0.235 3.726 3.960 0.003 0.000 0.267 94 G HA3 -0.235 3.726 3.960 0.003 0.000 0.267 94 G C 0.049 174.953 174.900 0.006 0.000 0.975 94 G CA 0.303 45.407 45.100 0.007 0.000 0.644 94 G HN 1.086 nan 8.290 nan 0.000 0.537 95 V N 0.256 120.172 119.914 0.003 0.000 2.540 95 V HA 0.370 4.492 4.120 0.003 0.000 0.302 95 V C 0.436 176.528 176.094 -0.004 0.000 1.035 95 V CA -1.195 61.102 62.300 -0.005 0.000 0.873 95 V CB 1.721 33.532 31.823 -0.021 0.000 0.992 95 V HN 0.341 nan 8.190 nan 0.000 0.428 96 N N 2.817 121.514 118.700 -0.005 0.000 2.447 96 N HA 0.313 5.054 4.740 0.003 0.000 0.263 96 N C 1.204 176.696 175.510 -0.030 0.000 1.226 96 N CA 0.998 54.039 53.050 -0.016 0.000 0.906 96 N CB 0.584 39.060 38.487 -0.018 0.000 1.060 96 N HN 1.219 nan 8.380 nan 0.000 0.468 97 G N 1.128 109.897 108.800 -0.051 0.000 2.175 97 G HA2 -0.258 3.704 3.960 0.003 0.000 0.244 97 G HA3 -0.258 3.704 3.960 0.003 0.000 0.244 97 G C -0.061 174.874 174.900 0.058 0.000 0.982 97 G CA -0.164 44.894 45.100 -0.069 0.000 0.641 97 G HN 0.476 nan 8.290 nan 0.000 0.527 98 V N 2.407 122.361 119.914 0.066 0.000 2.370 98 V HA 0.656 4.778 4.120 0.003 0.000 0.283 98 V C 1.033 177.190 176.094 0.105 0.000 1.023 98 V CA -0.224 62.035 62.300 -0.068 0.000 0.857 98 V CB 1.362 32.969 31.823 -0.359 0.000 0.985 98 V HN 0.937 nan 8.190 nan 0.000 0.443 99 S N 4.062 119.732 115.700 -0.051 0.000 2.589 99 S HA 0.300 4.771 4.470 0.003 0.000 0.265 99 S C 0.567 175.046 174.600 -0.202 0.000 1.342 99 S CA -0.120 57.850 58.200 -0.383 0.000 1.005 99 S CB 0.845 63.779 63.200 -0.442 0.000 0.909 99 S HN 1.103 nan 8.310 nan 0.000 0.555 100 S N 1.659 117.225 115.700 -0.224 0.000 2.596 100 S HA 0.253 4.725 4.470 0.003 0.000 0.260 100 S C 0.220 174.724 174.600 -0.159 0.000 1.336 100 S CA -0.720 57.388 58.200 -0.153 0.000 0.993 100 S CB -0.201 62.913 63.200 -0.144 0.000 0.923 100 S HN 0.780 nan 8.310 nan 0.000 0.567 101 S N 2.286 117.910 115.700 -0.127 0.000 2.546 101 S HA 0.086 4.558 4.470 0.003 0.000 0.290 101 S C -0.143 174.317 174.600 -0.233 0.000 1.262 101 S CA -0.158 57.960 58.200 -0.137 0.000 1.083 101 S CB -0.291 62.849 63.200 -0.101 0.000 0.859 101 S HN 0.561 nan 8.310 nan 0.000 0.495 102 Q N 2.466 122.078 119.800 -0.314 0.000 2.331 102 Q HA 0.290 4.631 4.340 0.003 0.000 0.267 102 Q C -0.280 175.448 176.000 -0.454 0.000 1.006 102 Q CA -0.430 55.026 55.803 -0.577 0.000 0.818 102 Q CB 1.549 29.561 28.738 -1.210 0.000 1.276 102 Q HN 0.689 nan 8.270 nan 0.000 0.450 103 E N 2.278 122.261 120.200 -0.362 0.000 2.366 103 E HA 0.125 4.477 4.350 0.003 0.000 0.266 103 E C -0.865 175.644 176.600 -0.152 0.000 1.015 103 E CA -0.291 55.984 56.400 -0.208 0.000 0.906 103 E CB 0.560 30.174 29.700 -0.143 0.000 0.979 103 E HN 0.308 nan 8.360 nan 0.000 0.443 104 L N 5.578 126.812 121.223 0.018 0.000 2.275 104 L HA 0.347 4.689 4.340 0.003 0.000 0.288 104 L C -1.350 175.572 176.870 0.087 0.000 1.046 104 L CA -0.470 54.481 54.840 0.186 0.000 0.805 104 L CB 1.492 43.738 42.059 0.312 0.000 1.193 104 L HN 0.272 nan 8.230 nan 0.000 0.426 105 V N 6.949 126.935 119.914 0.120 0.000 2.483 105 V HA 0.478 4.600 4.120 0.003 0.000 0.297 105 V C -0.186 175.994 176.094 0.142 0.000 1.027 105 V CA -0.393 61.963 62.300 0.093 0.000 0.855 105 V CB 1.587 33.443 31.823 0.055 0.000 0.995 105 V HN 0.609 nan 8.190 nan 0.000 0.424 106 I N 4.747 125.428 120.570 0.185 0.000 2.382 106 I HA 0.551 4.722 4.170 0.003 0.000 0.286 106 I C 0.161 176.352 176.117 0.123 0.000 1.002 106 I CA -0.028 61.365 61.300 0.155 0.000 1.135 106 I CB 1.955 40.059 38.000 0.173 0.000 1.288 106 I HN 0.729 nan 8.210 nan 0.000 0.448 107 S N 4.803 120.552 115.700 0.080 0.000 2.600 107 S HA 0.958 5.430 4.470 0.003 0.000 0.300 107 S C -0.645 173.970 174.600 0.025 0.000 1.087 107 S CA -0.771 57.472 58.200 0.072 0.000 0.965 107 S CB 2.518 65.766 63.200 0.080 0.000 1.089 107 S HN 0.706 nan 8.310 nan 0.000 0.496 108 A N 0.385 123.220 122.820 0.025 0.000 2.475 108 A HA 1.005 5.326 4.320 0.003 0.000 0.301 108 A C -0.483 177.188 177.584 0.144 0.000 1.059 108 A CA -0.511 51.505 52.037 -0.035 0.000 0.710 108 A CB 1.343 20.166 19.000 -0.295 0.000 1.288 108 A HN 2.020 nan 8.150 nan 0.000 0.408 109 A N 1.620 124.506 122.820 0.110 0.000 2.610 109 A HA 0.915 5.236 4.320 0.003 0.000 0.291 109 A C -3.241 174.396 177.584 0.089 0.000 1.086 109 A CA -1.435 50.711 52.037 0.182 0.000 0.677 109 A CB 0.796 19.869 19.000 0.122 0.000 1.278 109 A HN 0.526 nan 8.150 nan 0.000 0.414 110 P HA 0.118 nan 4.420 nan 0.000 0.268 110 P C 0.609 177.927 177.300 0.030 0.000 1.208 110 P CA -0.098 63.027 63.100 0.042 0.000 0.777 110 P CB 0.627 32.356 31.700 0.048 0.000 0.875 111 K N 0.872 121.283 120.400 0.018 0.000 2.074 111 K HA -0.096 4.225 4.320 0.003 0.000 0.209 111 K C 0.035 176.647 176.600 0.020 0.000 1.048 111 K CA 1.364 57.661 56.287 0.017 0.000 0.926 111 K CB -0.350 32.158 32.500 0.013 0.000 0.713 111 K HN 0.443 nan 8.250 nan 0.000 0.444 112 T N 1.864 116.431 114.554 0.022 0.000 2.863 112 T HA 0.331 4.682 4.350 0.003 0.000 0.299 112 T C -0.460 174.255 174.700 0.025 0.000 0.973 112 T CA -0.385 61.728 62.100 0.022 0.000 0.994 112 T CB 1.002 69.882 68.868 0.020 0.000 0.961 112 T HN 0.258 nan 8.240 nan 0.000 0.552 113 A N 2.294 125.129 122.820 0.025 0.000 2.462 113 A HA 0.582 4.904 4.320 0.003 0.000 0.243 113 A C 1.558 179.157 177.584 0.024 0.000 1.076 113 A CA 0.237 52.291 52.037 0.028 0.000 0.773 113 A CB -0.412 18.604 19.000 0.026 0.000 1.010 113 A HN 1.383 nan 8.150 nan 0.000 0.493 114 G N 1.119 109.934 108.800 0.025 0.000 2.175 114 G HA2 -0.153 3.808 3.960 0.003 0.000 0.244 114 G HA3 -0.153 3.808 3.960 0.003 0.000 0.244 114 G C 0.501 175.414 174.900 0.022 0.000 0.982 114 G CA 1.007 46.119 45.100 0.020 0.000 0.641 114 G HN 2.049 nan 8.290 nan 0.000 0.527 115 T N -1.406 113.164 114.554 0.027 0.000 2.944 115 T HA 0.842 5.194 4.350 0.003 0.000 0.284 115 T C 0.354 175.075 174.700 0.036 0.000 1.010 115 T CA 0.385 62.502 62.100 0.029 0.000 1.025 115 T CB 2.199 71.083 68.868 0.028 0.000 1.079 115 T HN 1.684 nan 8.240 nan 0.000 0.516 116 A N 2.602 125.445 122.820 0.039 0.000 2.327 116 A HA 0.669 4.990 4.320 0.003 0.000 0.283 116 A C -2.122 175.496 177.584 0.057 0.000 1.127 116 A CA -1.659 50.409 52.037 0.052 0.000 0.810 116 A CB -0.461 18.575 19.000 0.060 0.000 1.066 116 A HN 0.797 nan 8.150 nan 0.000 0.492 117 P HA 0.194 nan 4.420 nan 0.000 0.275 117 P C -0.134 177.206 177.300 0.067 0.000 1.227 117 P CA -0.002 63.137 63.100 0.065 0.000 0.781 117 P CB 0.418 32.162 31.700 0.075 0.000 0.906 118 T N 1.684 116.299 114.554 0.103 0.000 2.940 118 T HA 0.250 4.601 4.350 0.003 0.000 0.309 118 T C 0.756 175.543 174.700 0.145 0.000 1.056 118 T CA 0.096 62.261 62.100 0.109 0.000 1.137 118 T CB 0.152 69.089 68.868 0.116 0.000 0.976 118 T HN 0.555 nan 8.240 nan 0.000 0.547 119 A N 2.101 124.956 122.820 0.058 0.000 2.531 119 A HA 0.559 4.880 4.320 0.003 0.000 0.236 119 A C 0.982 178.552 177.584 -0.023 0.000 1.062 119 A CA 0.400 52.448 52.037 0.020 0.000 0.760 119 A CB -0.522 18.475 19.000 -0.004 0.000 0.995 119 A HN 1.417 nan 8.150 nan 0.000 0.501 120 G N 1.172 109.919 108.800 -0.088 0.000 2.350 120 G HA2 0.275 4.236 3.960 0.003 0.000 0.304 120 G HA3 0.275 4.236 3.960 0.003 0.000 0.304 120 G C -1.491 173.205 174.900 -0.341 0.000 1.421 120 G CA -1.006 43.910 45.100 -0.306 0.000 0.934 120 G HN 0.766 nan 8.290 nan 0.000 0.632 121 N N 0.029 118.503 118.700 -0.376 0.000 2.419 121 N HA 0.559 5.301 4.740 0.003 0.000 0.277 121 N C -1.298 173.980 175.510 -0.386 0.000 1.006 121 N CA 0.025 52.927 53.050 -0.246 0.000 0.923 121 N CB 1.295 39.705 38.487 -0.129 0.000 1.140 121 N HN 0.411 nan 8.380 nan 0.000 0.488 122 Y N -0.031 120.236 120.300 -0.055 0.000 2.429 122 Y HA 0.421 4.973 4.550 0.003 0.000 0.342 122 Y C 0.560 176.410 175.900 -0.082 0.000 1.004 122 Y CA -0.484 57.569 58.100 -0.077 0.000 1.075 122 Y CB 2.017 40.403 38.460 -0.123 0.000 1.214 122 Y HN 0.289 nan 8.280 nan 0.000 0.455 123 S N 0.713 116.462 115.700 0.082 0.000 2.569 123 S HA 0.911 5.383 4.470 0.003 0.000 0.280 123 S C -0.550 174.057 174.600 0.012 0.000 1.111 123 S CA -0.284 57.929 58.200 0.022 0.000 0.887 123 S CB 1.737 64.934 63.200 -0.006 0.000 1.095 123 S HN 1.028 nan 8.310 nan 0.000 0.476 124 G N 0.569 109.358 108.800 -0.017 0.000 2.550 124 G HA2 0.542 4.503 3.960 0.003 0.000 0.293 124 G HA3 0.542 4.503 3.960 0.003 0.000 0.293 124 G C -2.018 172.863 174.900 -0.033 0.000 1.402 124 G CA -0.404 44.683 45.100 -0.022 0.000 0.784 124 G HN 0.775 nan 8.290 nan 0.000 0.482 125 V N 0.272 120.169 119.914 -0.029 0.000 2.417 125 V HA 0.535 4.656 4.120 0.003 0.000 0.291 125 V C -0.039 176.038 176.094 -0.030 0.000 1.024 125 V CA -0.737 61.543 62.300 -0.032 0.000 0.861 125 V CB 1.456 33.263 31.823 -0.028 0.000 0.985 125 V HN 0.579 nan 8.190 nan 0.000 0.436 126 V N 3.825 123.719 119.914 -0.033 0.000 2.383 126 V HA 0.325 4.447 4.120 0.003 0.000 0.275 126 V C 0.454 176.531 176.094 -0.028 0.000 1.036 126 V CA 0.062 62.346 62.300 -0.025 0.000 0.889 126 V CB 1.559 33.370 31.823 -0.020 0.000 0.985 126 V HN 0.907 nan 8.190 nan 0.000 0.459 127 S N 5.824 121.508 115.700 -0.027 0.000 2.505 127 S HA 0.413 4.885 4.470 0.003 0.000 0.280 127 S C -0.462 174.113 174.600 -0.042 0.000 1.197 127 S CA -0.382 57.799 58.200 -0.033 0.000 1.138 127 S CB 0.540 63.723 63.200 -0.028 0.000 1.010 127 S HN 0.538 nan 8.310 nan 0.000 0.480 128 L N 5.691 126.880 121.223 -0.057 0.000 2.313 128 L HA 0.477 4.819 4.340 0.003 0.000 0.282 128 L C -0.710 176.097 176.870 -0.106 0.000 1.092 128 L CA 0.191 54.975 54.840 -0.092 0.000 0.831 128 L CB 0.615 42.603 42.059 -0.119 0.000 1.159 128 L HN 0.321 nan 8.230 nan 0.000 0.442 129 V N 6.948 126.799 119.914 -0.106 0.000 2.448 129 V HA 0.535 4.656 4.120 0.003 0.000 0.295 129 V C -0.045 175.976 176.094 -0.122 0.000 1.025 129 V CA -0.488 61.757 62.300 -0.092 0.000 0.859 129 V CB 1.609 33.399 31.823 -0.054 0.000 0.988 129 V HN 0.816 nan 8.190 nan 0.000 0.431 130 M N 3.850 123.378 119.600 -0.121 0.000 2.327 130 M HA 0.593 5.074 4.480 0.003 0.000 0.298 130 M C -0.740 175.520 176.300 -0.066 0.000 1.065 130 M CA -0.060 55.158 55.300 -0.135 0.000 0.916 130 M CB 2.433 34.905 32.600 -0.213 0.000 1.630 130 M HN 0.785 nan 8.290 nan 0.000 0.442 131 T N 3.152 117.686 114.554 -0.033 0.000 2.930 131 T HA 0.701 5.052 4.350 0.003 0.000 0.290 131 T C -0.674 174.039 174.700 0.022 0.000 1.052 131 T CA -0.789 61.310 62.100 -0.003 0.000 1.017 131 T CB 1.576 70.447 68.868 0.005 0.000 1.137 131 T HN 0.450 nan 8.240 nan 0.000 0.511 132 L N 1.168 122.408 121.223 0.027 0.000 2.399 132 L HA 0.632 4.974 4.340 0.003 0.000 0.265 132 L C 1.497 178.389 176.870 0.037 0.000 1.089 132 L CA 0.378 55.242 54.840 0.040 0.000 0.802 132 L CB 0.247 42.325 42.059 0.031 0.000 1.180 132 L HN 1.061 nan 8.230 nan 0.000 0.454 133 G N 0.657 109.484 108.800 0.044 0.000 2.596 133 G HA2 -0.367 3.595 3.960 0.003 0.000 0.295 133 G HA3 -0.367 3.595 3.960 0.003 0.000 0.295 133 G C 0.763 175.680 174.900 0.028 0.000 1.240 133 G CA 0.372 45.492 45.100 0.033 0.000 0.985 133 G HN 0.622 nan 8.290 nan 0.000 0.555 134 S N 1.073 116.785 115.700 0.020 0.000 2.671 134 S HA 0.285 4.756 4.470 0.003 0.000 0.220 134 S C 0.577 175.184 174.600 0.012 0.000 0.951 134 S CA 0.946 59.155 58.200 0.016 0.000 0.932 134 S CB -0.435 62.772 63.200 0.012 0.000 0.777 134 S HN 0.493 nan 8.310 nan 0.000 0.508 135 D N 1.629 122.037 120.400 0.013 0.000 2.387 135 D HA 0.246 4.887 4.640 0.003 0.000 0.251 135 D C 0.685 176.988 176.300 0.006 0.000 1.141 135 D CA -0.240 53.766 54.000 0.009 0.000 0.987 135 D CB 0.532 41.338 40.800 0.010 0.000 1.116 135 D HN 0.268 nan 8.370 nan 0.000 0.491 136 N N -0.428 118.274 118.700 0.003 0.000 2.238 136 N HA 0.108 4.849 4.740 0.003 0.000 0.235 136 N C -0.788 174.722 175.510 -0.001 0.000 1.209 136 N CA -0.378 52.672 53.050 0.001 0.000 0.879 136 N CB 0.283 38.770 38.487 -0.000 0.000 1.136 136 N HN -0.009 nan 8.380 nan 0.000 0.517 137 K N 1.174 121.574 120.400 0.000 0.000 2.292 137 K HA 0.199 4.520 4.320 0.003 0.000 0.290 137 K C -0.728 175.870 176.600 -0.004 0.000 1.083 137 K CA 0.020 56.307 56.287 -0.001 0.000 0.918 137 K CB 0.505 33.007 32.500 0.002 0.000 1.089 137 K HN 0.191 nan 8.250 nan 0.000 0.473 138 Q N 3.088 122.882 119.800 -0.010 0.000 2.294 138 Q HA 0.280 4.621 4.340 0.003 0.000 0.264 138 Q C -1.655 174.331 176.000 -0.024 0.000 0.992 138 Q CA -0.618 55.175 55.803 -0.018 0.000 0.747 138 Q CB 1.968 30.696 28.738 -0.016 0.000 1.262 138 Q HN 0.379 nan 8.270 nan 0.000 0.452 139 V N 4.058 123.952 119.914 -0.034 0.000 2.407 139 V HA 0.366 4.487 4.120 0.003 0.000 0.278 139 V C -0.748 175.312 176.094 -0.056 0.000 1.037 139 V CA -0.097 62.178 62.300 -0.041 0.000 0.900 139 V CB 1.689 33.489 31.823 -0.040 0.000 0.983 139 V HN 0.812 nan 8.190 nan 0.000 0.459 140 E N 5.765 125.937 120.200 -0.047 0.000 2.129 140 E HA 0.406 4.758 4.350 0.003 0.000 0.268 140 E C -1.033 175.537 176.600 -0.049 0.000 0.900 140 E CA -0.867 55.503 56.400 -0.051 0.000 0.755 140 E CB 0.794 30.470 29.700 -0.040 0.000 1.117 140 E HN 0.492 nan 8.360 nan 0.000 0.410 141 K N 3.597 123.962 120.400 -0.059 0.000 2.253 141 K HA 0.337 4.658 4.320 0.003 0.000 0.277 141 K C -0.715 175.859 176.600 -0.044 0.000 1.053 141 K CA -0.612 55.646 56.287 -0.048 0.000 0.892 141 K CB 0.771 33.242 32.500 -0.049 0.000 1.102 141 K HN 0.460 nan 8.250 nan 0.000 0.469 142 N N 3.940 122.618 118.700 -0.038 0.000 2.422 142 N HA 0.361 5.102 4.740 0.003 0.000 0.266 142 N C -0.286 175.199 175.510 -0.042 0.000 1.007 142 N CA -0.395 52.633 53.050 -0.037 0.000 0.941 142 N CB 1.510 39.977 38.487 -0.033 0.000 1.115 142 N HN 0.390 nan 8.380 nan 0.000 0.492 143 I N 1.381 121.922 120.570 -0.048 0.000 2.411 143 I HA 0.106 4.278 4.170 0.003 0.000 0.284 143 I C 0.185 176.260 176.117 -0.071 0.000 1.012 143 I CA -0.521 60.739 61.300 -0.068 0.000 1.119 143 I CB 1.518 39.470 38.000 -0.079 0.000 1.261 143 I HN 0.199 nan 8.210 nan 0.000 0.448 144 T N 5.914 120.425 114.554 -0.071 0.000 2.769 144 T HA 0.205 4.556 4.350 0.003 0.000 0.293 144 T C 0.161 174.811 174.700 -0.084 0.000 0.931 144 T CA -0.139 61.923 62.100 -0.065 0.000 1.139 144 T CB 0.309 69.146 68.868 -0.052 0.000 0.881 144 T HN 0.177 nan 8.240 nan 0.000 0.532 145 V N 4.914 124.782 119.914 -0.077 0.000 2.394 145 V HA 0.420 4.541 4.120 0.003 0.000 0.282 145 V C 0.612 176.664 176.094 -0.070 0.000 1.031 145 V CA -0.590 61.657 62.300 -0.090 0.000 0.881 145 V CB 1.667 33.435 31.823 -0.092 0.000 0.982 145 V HN 0.862 nan 8.190 nan 0.000 0.451 146 T N 3.776 118.291 114.554 -0.066 0.000 2.885 146 T HA 0.837 5.189 4.350 0.003 0.000 0.285 146 T C -0.358 174.318 174.700 -0.039 0.000 1.019 146 T CA -0.343 61.737 62.100 -0.033 0.000 1.010 146 T CB 1.803 70.661 68.868 -0.017 0.000 1.022 146 T HN 1.016 nan 8.240 nan 0.000 0.466 147 A N 1.603 124.422 122.820 -0.001 0.000 2.547 147 A HA 0.742 5.063 4.320 0.003 0.000 0.297 147 A C -0.787 176.913 177.584 0.194 0.000 1.056 147 A CA -0.727 51.332 52.037 0.038 0.000 0.688 147 A CB 1.633 20.435 19.000 -0.329 0.000 1.282 147 A HN 0.623 nan 8.150 nan 0.000 0.400 148 S N 0.425 116.264 115.700 0.232 0.000 2.478 148 S HA 0.594 5.065 4.470 0.003 0.000 0.312 148 S C -0.721 173.946 174.600 0.111 0.000 1.094 148 S CA -0.446 57.859 58.200 0.175 0.000 1.081 148 S CB 1.486 64.751 63.200 0.108 0.000 1.007 148 S HN 0.780 nan 8.310 nan 0.000 0.475 149 V N 3.659 123.579 119.914 0.010 0.000 2.304 149 V HA 0.262 4.384 4.120 0.003 0.000 0.278 149 V C -0.543 175.487 176.094 -0.107 0.000 1.018 149 V CA -0.953 61.152 62.300 -0.325 0.000 0.814 149 V CB 1.046 32.612 31.823 -0.429 0.000 1.021 149 V HN 0.754 nan 8.190 nan 0.000 0.440 150 D N 6.817 127.203 120.400 -0.023 0.000 2.424 150 D HA 0.237 4.879 4.640 0.003 0.000 0.244 150 D C -2.422 173.894 176.300 0.026 0.000 1.134 150 D CA -0.631 53.385 54.000 0.026 0.000 0.881 150 D CB 0.636 41.475 40.800 0.065 0.000 1.191 150 D HN 0.331 nan 8.370 nan 0.000 0.445 151 P HA 0.094 nan 4.420 nan 0.000 0.261 151 P C -0.739 176.585 177.300 0.039 0.000 1.183 151 P CA 0.228 63.340 63.100 0.021 0.000 0.761 151 P CB 0.245 31.952 31.700 0.011 0.000 0.785 152 V N 4.848 124.792 119.914 0.050 0.000 2.555 152 V HA 0.695 4.817 4.120 0.003 0.000 0.302 152 V C -0.424 175.705 176.094 0.059 0.000 1.038 152 V CA -0.921 61.414 62.300 0.059 0.000 0.887 152 V CB 1.662 33.533 31.823 0.080 0.000 0.991 152 V HN 0.479 nan 8.190 nan 0.000 0.434 153 I N 3.084 123.684 120.570 0.049 0.000 2.571 153 I HA 0.754 4.926 4.170 0.003 0.000 0.289 153 I C -1.831 174.307 176.117 0.034 0.000 1.115 153 I CA -0.246 61.086 61.300 0.052 0.000 1.045 153 I CB 1.957 39.977 38.000 0.033 0.000 1.238 153 I HN 0.743 nan 8.210 nan 0.000 0.424 154 D N 5.804 126.237 120.400 0.055 0.000 2.671 154 D HA 0.503 5.144 4.640 0.003 0.000 0.232 154 D C -1.701 174.617 176.300 0.029 0.000 1.114 154 D CA -0.260 53.749 54.000 0.016 0.000 0.858 154 D CB 2.757 43.550 40.800 -0.012 0.000 1.544 154 D HN 0.437 nan 8.370 nan 0.000 0.471 155 L N 3.205 124.416 121.223 -0.019 0.000 2.287 155 L HA 0.563 4.904 4.340 0.003 0.000 0.287 155 L C -1.369 175.500 176.870 -0.001 0.000 1.022 155 L CA -0.245 54.595 54.840 -0.000 0.000 0.814 155 L CB 0.825 42.831 42.059 -0.088 0.000 1.217 155 L HN 0.375 nan 8.230 nan 0.000 0.420 156 L N 3.584 124.827 121.223 0.033 0.000 2.323 156 L HA 0.524 4.865 4.340 0.003 0.000 0.265 156 L C -0.042 176.865 176.870 0.062 0.000 1.012 156 L CA -0.945 53.886 54.840 -0.015 0.000 0.820 156 L CB 1.942 43.892 42.059 -0.182 0.000 1.334 156 L HN 0.570 nan 8.230 nan 0.000 0.427 157 Q N 0.198 120.027 119.800 0.048 0.000 2.474 157 Q HA 0.113 4.455 4.340 0.003 0.000 0.256 157 Q C 0.728 176.771 176.000 0.071 0.000 1.048 157 Q CA 0.235 56.078 55.803 0.066 0.000 0.922 157 Q CB 0.845 29.616 28.738 0.055 0.000 1.288 157 Q HN 0.789 nan 8.270 nan 0.000 0.484 158 A N 1.893 124.753 122.820 0.067 0.000 2.209 158 A HA -0.139 4.182 4.320 0.003 0.000 0.212 158 A C 1.015 178.636 177.584 0.062 0.000 1.158 158 A CA 1.313 53.392 52.037 0.071 0.000 0.742 158 A CB -0.281 18.744 19.000 0.042 0.000 0.790 158 A HN 0.825 nan 8.150 nan 0.000 0.472 159 D N -2.310 118.117 120.400 0.046 0.000 2.349 159 D HA 0.258 4.900 4.640 0.003 0.000 0.224 159 D C 1.200 177.522 176.300 0.037 0.000 1.029 159 D CA 0.862 54.885 54.000 0.038 0.000 0.879 159 D CB -0.477 40.339 40.800 0.027 0.000 0.906 159 D HN 0.621 nan 8.370 nan 0.000 0.528 160 G N -0.152 108.670 108.800 0.037 0.000 2.199 160 G HA2 -0.313 3.649 3.960 0.003 0.000 0.254 160 G HA3 -0.313 3.649 3.960 0.003 0.000 0.254 160 G C 0.075 174.952 174.900 -0.038 0.000 0.982 160 G CA -0.018 45.078 45.100 -0.006 0.000 0.632 160 G HN 0.512 nan 8.290 nan 0.000 0.529 161 N N 1.018 119.712 118.700 -0.010 0.000 2.453 161 N HA 0.482 5.223 4.740 0.003 0.000 0.253 161 N C 0.821 176.321 175.510 -0.017 0.000 1.252 161 N CA 0.027 53.070 53.050 -0.011 0.000 0.917 161 N CB 0.539 39.031 38.487 0.008 0.000 1.117 161 N HN 0.625 nan 8.380 nan 0.000 0.442 162 A N 1.849 124.657 122.820 -0.019 0.000 2.483 162 A HA 0.106 4.428 4.320 0.003 0.000 0.238 162 A C 0.433 178.022 177.584 0.008 0.000 1.070 162 A CA -0.235 51.792 52.037 -0.017 0.000 0.770 162 A CB -0.010 18.978 19.000 -0.020 0.000 1.008 162 A HN 0.593 nan 8.150 nan 0.000 0.497 163 L N 3.118 124.351 121.223 0.016 0.000 2.514 163 L HA 0.139 4.481 4.340 0.003 0.000 0.280 163 L C -1.408 175.471 176.870 0.015 0.000 1.223 163 L CA -1.057 53.808 54.840 0.042 0.000 0.864 163 L CB -0.017 42.069 42.059 0.045 0.000 1.118 163 L HN 0.599 nan 8.230 nan 0.000 0.494 164 P HA 0.051 nan 4.420 nan 0.000 0.272 164 P C 0.156 177.419 177.300 -0.062 0.000 1.223 164 P CA -0.452 62.630 63.100 -0.030 0.000 0.784 164 P CB 1.061 32.730 31.700 -0.052 0.000 0.923 165 S N 0.524 116.189 115.700 -0.057 0.000 2.470 165 S HA 0.289 4.760 4.470 0.003 0.000 0.225 165 S C 0.787 175.339 174.600 -0.079 0.000 1.006 165 S CA 0.181 58.346 58.200 -0.059 0.000 0.934 165 S CB -0.203 62.972 63.200 -0.041 0.000 0.778 165 S HN 0.736 nan 8.310 nan 0.000 0.517 166 A N 0.402 123.163 122.820 -0.099 0.000 2.475 166 A HA 0.781 5.103 4.320 0.003 0.000 0.301 166 A C -1.187 176.286 177.584 -0.185 0.000 1.059 166 A CA -0.659 51.309 52.037 -0.115 0.000 0.710 166 A CB 2.056 21.012 19.000 -0.073 0.000 1.288 166 A HN 0.340 nan 8.150 nan 0.000 0.408 167 V N 1.989 121.775 119.914 -0.213 0.000 2.686 167 V HA 0.405 4.527 4.120 0.003 0.000 0.306 167 V C -0.256 175.758 176.094 -0.133 0.000 1.065 167 V CA -0.694 61.430 62.300 -0.294 0.000 0.894 167 V CB 2.025 33.502 31.823 -0.577 0.000 1.004 167 V HN 0.913 nan 8.190 nan 0.000 0.424 168 K N 5.116 125.481 120.400 -0.059 0.000 2.227 168 K HA 0.596 4.918 4.320 0.003 0.000 0.280 168 K C -1.051 175.585 176.600 0.059 0.000 1.041 168 K CA -0.567 55.726 56.287 0.010 0.000 0.905 168 K CB 0.874 33.398 32.500 0.040 0.000 1.068 168 K HN 0.600 nan 8.250 nan 0.000 0.470 169 L N 4.158 125.420 121.223 0.065 0.000 2.255 169 L HA 0.345 4.686 4.340 0.003 0.000 0.289 169 L C 0.367 177.391 176.870 0.257 0.000 1.046 169 L CA -0.843 54.080 54.840 0.138 0.000 0.816 169 L CB 1.245 43.344 42.059 0.067 0.000 1.197 169 L HN 0.670 nan 8.230 nan 0.000 0.427 170 A N 3.506 126.464 122.820 0.230 0.000 2.520 170 A HA 0.109 4.430 4.320 0.003 0.000 0.245 170 A C -0.840 176.923 177.584 0.298 0.000 1.072 170 A CA 0.155 52.326 52.037 0.224 0.000 0.761 170 A CB -0.080 18.998 19.000 0.129 0.000 1.004 170 A HN 0.599 nan 8.150 nan 0.000 0.499 171 Y N 2.917 123.291 120.300 0.123 0.000 2.328 171 Y HA 0.466 5.018 4.550 0.002 0.000 0.337 171 Y C 0.512 176.349 175.900 -0.105 0.000 1.008 171 Y CA -0.493 57.556 58.100 -0.084 0.000 1.129 171 Y CB 1.453 39.843 38.460 -0.115 0.000 1.185 171 Y HN 0.596 nan 8.280 nan 0.000 0.476 172 S N 8.119 123.351 115.700 -0.780 0.000 2.411 172 S HA 0.349 4.820 4.470 0.003 0.000 0.294 172 S C -2.051 171.894 174.600 -1.092 0.000 1.115 172 S CA -1.542 56.246 58.200 -0.686 0.000 1.071 172 S CB 0.873 63.841 63.200 -0.387 0.000 0.967 172 S HN 0.656 nan 8.310 nan 0.000 0.488 173 P HA 0.048 nan 4.420 nan 0.000 0.226 173 P C 1.123 178.282 177.300 -0.235 0.000 1.153 173 P CA 0.750 63.615 63.100 -0.393 0.000 0.777 173 P CB 0.121 31.767 31.700 -0.090 0.000 0.794 174 A N 0.259 122.943 122.820 -0.227 0.000 1.840 174 A HA -0.115 4.207 4.320 0.003 0.000 0.214 174 A C 2.273 179.773 177.584 -0.140 0.000 1.198 174 A CA 2.110 54.063 52.037 -0.140 0.000 0.608 174 A CB -1.341 17.593 19.000 -0.111 0.000 0.839 174 A HN 0.309 nan 8.150 nan 0.000 0.443 175 S N -1.871 113.716 115.700 -0.188 0.000 2.528 175 S HA 0.155 4.627 4.470 0.003 0.000 0.219 175 S C 0.675 175.178 174.600 -0.161 0.000 0.985 175 S CA 0.782 58.895 58.200 -0.146 0.000 0.914 175 S CB -0.121 62.999 63.200 -0.132 0.000 0.776 175 S HN 0.434 nan 8.310 nan 0.000 0.526 176 K N 1.548 121.785 120.400 -0.271 0.000 3.117 176 K HA -0.130 4.191 4.320 0.003 0.000 0.269 176 K C -0.143 176.368 176.600 -0.148 0.000 1.098 176 K CA 1.082 57.262 56.287 -0.179 0.000 0.785 176 K CB -2.437 30.060 32.500 -0.004 0.000 1.242 176 K HN 0.817 nan 8.250 nan 0.000 0.491 177 T N -2.930 111.439 114.554 -0.307 0.000 2.924 177 T HA 0.745 5.097 4.350 0.003 0.000 0.291 177 T C -0.143 174.381 174.700 -0.294 0.000 1.045 177 T CA -0.980 61.004 62.100 -0.193 0.000 1.015 177 T CB 1.213 70.037 68.868 -0.073 0.000 1.103 177 T HN 0.059 nan 8.240 nan 0.000 0.496 178 F N 0.709 120.722 119.950 0.104 0.000 2.421 178 F HA 0.451 4.981 4.527 0.004 0.000 0.337 178 F C 0.918 176.750 175.800 0.053 0.000 1.105 178 F CA -1.019 57.044 58.000 0.104 0.000 1.049 178 F CB 1.374 40.431 39.000 0.095 0.000 1.139 178 F HN 0.691 nan 8.300 nan 0.000 0.479 179 E N 2.010 122.349 120.200 0.231 0.000 2.259 179 E HA 0.178 4.529 4.350 0.003 0.000 0.281 179 E C -0.642 176.053 176.600 0.158 0.000 1.037 179 E CA -0.396 56.090 56.400 0.143 0.000 0.854 179 E CB 0.752 30.511 29.700 0.098 0.000 1.051 179 E HN 0.623 nan 8.360 nan 0.000 0.409 180 S N 3.548 119.320 115.700 0.120 0.000 2.560 180 S HA -0.056 4.415 4.470 0.003 0.000 0.284 180 S C -0.468 174.210 174.600 0.130 0.000 1.327 180 S CA -0.265 58.005 58.200 0.117 0.000 1.055 180 S CB 0.169 63.415 63.200 0.077 0.000 0.868 180 S HN 0.469 nan 8.310 nan 0.000 0.506 181 Y N 3.655 123.979 120.300 0.040 0.000 2.377 181 Y HA 0.365 4.916 4.550 0.001 0.000 0.330 181 Y C 0.344 176.264 175.900 0.034 0.000 1.108 181 Y CA -0.097 58.023 58.100 0.035 0.000 1.308 181 Y CB 0.411 38.889 38.460 0.029 0.000 1.216 181 Y HN 0.539 nan 8.280 nan 0.000 0.518 182 R N 4.967 125.071 120.500 -0.659 0.000 2.574 182 R HA 0.738 5.080 4.340 0.003 0.000 0.288 182 R C -1.937 173.962 176.300 -0.668 0.000 1.004 182 R CA -1.168 54.631 56.100 -0.501 0.000 0.895 182 R CB 2.442 32.608 30.300 -0.223 0.000 1.191 182 R HN 0.541 nan 8.270 nan 0.000 0.444 183 V N 4.143 123.791 119.914 -0.445 0.000 2.891 183 V HA 0.413 4.535 4.120 0.003 0.000 0.304 183 V C -1.223 174.817 176.094 -0.091 0.000 1.171 183 V CA -0.820 61.322 62.300 -0.264 0.000 0.943 183 V CB 2.492 34.199 31.823 -0.192 0.000 1.037 183 V HN 0.671 nan 8.190 nan 0.000 0.427 184 M N 5.055 124.622 119.600 -0.055 0.000 2.144 184 M HA 0.458 4.940 4.480 0.003 0.000 0.356 184 M C 0.089 176.408 176.300 0.031 0.000 1.217 184 M CA 0.023 55.305 55.300 -0.030 0.000 1.087 184 M CB 0.826 33.401 32.600 -0.041 0.000 1.609 184 M HN 0.898 nan 8.290 nan 0.000 0.467 185 T N 1.614 116.205 114.554 0.061 0.000 2.924 185 T HA 0.754 5.106 4.350 0.003 0.000 0.291 185 T C -0.612 174.179 174.700 0.152 0.000 1.045 185 T CA -0.863 61.332 62.100 0.159 0.000 1.015 185 T CB 2.520 71.591 68.868 0.338 0.000 1.103 185 T HN 0.644 nan 8.240 nan 0.000 0.496 186 Q N 0.871 120.791 119.800 0.200 0.000 2.359 186 Q HA 0.580 4.921 4.340 0.003 0.000 0.274 186 Q C -1.190 174.984 176.000 0.290 0.000 1.074 186 Q CA -1.081 54.841 55.803 0.199 0.000 0.810 186 Q CB 2.969 31.807 28.738 0.167 0.000 1.342 186 Q HN 0.669 nan 8.270 nan 0.000 0.427 187 V N 2.543 122.598 119.914 0.234 0.000 2.530 187 V HA 0.166 4.288 4.120 0.003 0.000 0.282 187 V C -0.234 176.017 176.094 0.261 0.000 1.048 187 V CA -0.126 62.315 62.300 0.234 0.000 0.997 187 V CB 0.441 32.381 31.823 0.195 0.000 0.987 187 V HN 0.673 nan 8.190 nan 0.000 0.477 188 H N 2.622 121.760 119.070 0.113 0.000 2.539 188 H HA 0.554 5.110 4.556 0.000 0.000 0.332 188 H C -0.222 175.169 175.328 0.105 0.000 1.031 188 H CA -0.233 55.885 56.048 0.117 0.000 1.206 188 H CB 2.124 31.932 29.762 0.077 0.000 1.446 188 H HN 0.679 nan 8.280 nan 0.000 0.496 189 T N 1.460 116.127 114.554 0.189 0.000 2.894 189 T HA 0.033 4.384 4.350 0.003 0.000 0.309 189 T C 0.623 175.359 174.700 0.060 0.000 1.208 189 T CA -0.872 61.297 62.100 0.116 0.000 1.016 189 T CB 0.986 69.916 68.868 0.103 0.000 1.192 189 T HN 0.784 nan 8.240 nan 0.000 0.491 190 N N 1.581 120.312 118.700 0.052 0.000 2.353 190 N HA 0.113 4.855 4.740 0.003 0.000 0.185 190 N C -0.211 175.299 175.510 0.001 0.000 1.098 190 N CA 0.113 53.182 53.050 0.032 0.000 0.872 190 N CB 0.277 38.798 38.487 0.057 0.000 0.970 190 N HN 0.433 nan 8.380 nan 0.000 0.467 191 D N -0.023 120.370 120.400 -0.012 0.000 2.551 191 D HA 0.453 5.095 4.640 0.003 0.000 0.294 191 D C 0.545 176.794 176.300 -0.085 0.000 1.201 191 D CA -0.397 53.582 54.000 -0.034 0.000 0.941 191 D CB 0.855 41.647 40.800 -0.013 0.000 0.995 191 D HN 0.210 nan 8.370 nan 0.000 0.502 192 A N 0.818 123.525 122.820 -0.188 0.000 2.015 192 A HA -0.129 4.193 4.320 0.003 0.000 0.219 192 A C 2.061 179.443 177.584 -0.337 0.000 1.163 192 A CA 1.781 53.545 52.037 -0.455 0.000 0.646 192 A CB -0.493 18.095 19.000 -0.688 0.000 0.806 192 A HN 0.472 nan 8.150 nan 0.000 0.448 193 T N -1.612 112.846 114.554 -0.159 0.000 2.962 193 T HA 0.009 4.360 4.350 0.003 0.000 0.270 193 T C 0.874 175.573 174.700 -0.000 0.000 1.088 193 T CA 0.526 62.588 62.100 -0.064 0.000 1.127 193 T CB -0.192 68.653 68.868 -0.039 0.000 0.883 193 T HN 0.221 nan 8.240 nan 0.000 0.493 194 K N 2.930 123.333 120.400 0.006 0.000 2.202 194 K HA 0.213 4.535 4.320 0.003 0.000 0.264 194 K C 0.469 177.126 176.600 0.095 0.000 1.010 194 K CA -0.343 55.969 56.287 0.042 0.000 0.940 194 K CB 0.912 33.430 32.500 0.031 0.000 0.983 194 K HN 0.604 nan 8.250 nan 0.000 0.475 195 K N -0.146 120.314 120.400 0.100 0.000 2.355 195 K HA 0.162 4.483 4.320 0.003 0.000 0.270 195 K C -0.478 176.215 176.600 0.155 0.000 1.003 195 K CA -0.523 55.849 56.287 0.142 0.000 0.957 195 K CB 0.550 33.119 32.500 0.116 0.000 0.939 195 K HN 0.098 nan 8.250 nan 0.000 0.482 196 V N 4.825 124.873 119.914 0.224 0.000 2.370 196 V HA 0.304 4.426 4.120 0.003 0.000 0.279 196 V C -0.040 176.210 176.094 0.260 0.000 1.029 196 V CA -0.718 61.705 62.300 0.204 0.000 0.870 196 V CB 0.826 32.765 31.823 0.194 0.000 0.984 196 V HN 0.679 nan 8.190 nan 0.000 0.451 197 I N 5.384 126.049 120.570 0.158 0.000 2.354 197 I HA 0.485 4.657 4.170 0.003 0.000 0.292 197 I C -0.665 175.518 176.117 0.111 0.000 0.989 197 I CA -0.559 60.832 61.300 0.152 0.000 1.188 197 I CB 1.909 39.960 38.000 0.086 0.000 1.342 197 I HN 0.299 nan 8.210 nan 0.000 0.457 198 V N 7.100 127.116 119.914 0.171 0.000 2.483 198 V HA 0.475 4.596 4.120 0.003 0.000 0.297 198 V C -0.278 175.874 176.094 0.097 0.000 1.027 198 V CA -0.705 61.652 62.300 0.096 0.000 0.855 198 V CB 1.464 33.358 31.823 0.118 0.000 0.995 198 V HN 0.781 nan 8.190 nan 0.000 0.424 199 K N 4.673 125.093 120.400 0.033 0.000 2.409 199 K HA 0.876 5.198 4.320 0.003 0.000 0.252 199 K C -1.484 175.123 176.600 0.011 0.000 1.036 199 K CA -1.096 55.212 56.287 0.034 0.000 0.871 199 K CB 2.319 34.835 32.500 0.027 0.000 1.374 199 K HN 0.399 nan 8.250 nan 0.000 0.459 200 L N 1.278 122.512 121.223 0.018 0.000 2.309 200 L HA 0.426 4.768 4.340 0.003 0.000 0.282 200 L C 1.186 178.058 176.870 0.004 0.000 1.036 200 L CA -0.779 54.065 54.840 0.007 0.000 0.806 200 L CB 1.687 43.755 42.059 0.016 0.000 1.220 200 L HN 1.034 nan 8.230 nan 0.000 0.429 201 A N 2.285 125.103 122.820 -0.004 0.000 1.902 201 A HA -0.104 4.218 4.320 0.003 0.000 0.217 201 A C 0.324 177.908 177.584 -0.000 0.000 1.181 201 A CA 1.642 53.676 52.037 -0.004 0.000 0.623 201 A CB -0.621 18.374 19.000 -0.009 0.000 0.818 201 A HN 0.914 nan 8.150 nan 0.000 0.443 202 D N -4.011 116.389 120.400 0.000 0.000 2.596 202 D HA 0.436 5.077 4.640 0.003 0.000 0.234 202 D C -0.906 175.397 176.300 0.005 0.000 1.181 202 D CA -0.572 53.429 54.000 0.002 0.000 0.856 202 D CB 0.547 41.347 40.800 -0.000 0.000 1.498 202 D HN -0.151 nan 8.370 nan 0.000 0.446 203 T N 2.325 116.883 114.554 0.007 0.000 2.765 203 T HA 0.244 4.595 4.350 0.003 0.000 0.284 203 T C -2.067 172.636 174.700 0.005 0.000 0.946 203 T CA -0.649 61.457 62.100 0.009 0.000 1.185 203 T CB -0.095 68.779 68.868 0.010 0.000 0.887 203 T HN 0.297 nan 8.240 nan 0.000 0.532 204 P HA 0.231 nan 4.420 nan 0.000 0.275 204 P C -0.645 176.651 177.300 -0.006 0.000 1.227 204 P CA -0.470 62.628 63.100 -0.003 0.000 0.781 204 P CB 0.803 32.501 31.700 -0.003 0.000 0.906 205 Q N 1.610 121.405 119.800 -0.009 0.000 2.323 205 Q HA 0.350 4.691 4.340 0.003 0.000 0.271 205 Q C -0.914 175.078 176.000 -0.013 0.000 1.048 205 Q CA -1.029 54.769 55.803 -0.009 0.000 0.792 205 Q CB 2.546 31.287 28.738 0.005 0.000 1.280 205 Q HN 0.357 nan 8.270 nan 0.000 0.441 206 L N 2.437 123.639 121.223 -0.034 0.000 2.342 206 L HA 0.280 4.621 4.340 0.003 0.000 0.285 206 L C -0.475 176.462 176.870 0.112 0.000 1.095 206 L CA 0.695 55.522 54.840 -0.023 0.000 0.843 206 L CB 0.513 42.461 42.059 -0.184 0.000 1.201 206 L HN 0.454 nan 8.230 nan 0.000 0.445 207 T N 3.267 117.907 114.554 0.145 0.000 2.797 207 T HA 0.151 4.502 4.350 0.003 0.000 0.279 207 T C -0.483 174.260 174.700 0.070 0.000 0.991 207 T CA -0.586 61.594 62.100 0.132 0.000 0.979 207 T CB 1.086 69.978 68.868 0.041 0.000 0.943 207 T HN 0.419 nan 8.240 nan 0.000 0.444 208 D N 2.911 123.274 120.400 -0.062 0.000 2.479 208 D HA -0.057 4.584 4.640 0.003 0.000 0.257 208 D C 1.388 177.556 176.300 -0.220 0.000 1.230 208 D CA 0.140 53.887 54.000 -0.423 0.000 0.912 208 D CB 0.669 41.252 40.800 -0.361 0.000 1.130 208 D HN 0.235 nan 8.370 nan 0.000 0.515 209 V N 4.592 124.371 119.914 -0.225 0.000 2.511 209 V HA -0.257 3.865 4.120 0.003 0.000 0.257 209 V C 2.071 178.102 176.094 -0.105 0.000 1.088 209 V CA 1.616 63.838 62.300 -0.129 0.000 1.098 209 V CB -0.244 31.507 31.823 -0.119 0.000 0.674 209 V HN 0.616 nan 8.190 nan 0.000 0.470 210 L N -0.920 120.226 121.223 -0.129 0.000 2.693 210 L HA 0.334 4.675 4.340 0.003 0.000 0.235 210 L C 0.563 177.387 176.870 -0.076 0.000 1.127 210 L CA 0.102 54.887 54.840 -0.092 0.000 0.914 210 L CB 0.235 42.240 42.059 -0.090 0.000 1.193 210 L HN 0.265 nan 8.230 nan 0.000 0.502 211 N N -0.767 117.882 118.700 -0.085 0.000 2.664 211 N HA 0.112 4.854 4.740 0.003 0.000 0.268 211 N C 0.485 175.971 175.510 -0.041 0.000 1.222 211 N CA -0.000 53.017 53.050 -0.055 0.000 0.805 211 N CB 1.320 39.776 38.487 -0.052 0.000 1.399 211 N HN -0.250 nan 8.380 nan 0.000 0.547 212 S N 0.620 116.304 115.700 -0.028 0.000 2.441 212 S HA -0.256 4.215 4.470 0.003 0.000 0.249 212 S C 1.748 176.348 174.600 0.001 0.000 1.097 212 S CA 2.680 60.873 58.200 -0.012 0.000 1.080 212 S CB -0.184 63.010 63.200 -0.010 0.000 0.914 212 S HN 0.846 nan 8.310 nan 0.000 0.464 213 T N -1.491 113.064 114.554 0.002 0.000 3.043 213 T HA 0.143 4.494 4.350 0.003 0.000 0.263 213 T C 0.583 175.299 174.700 0.027 0.000 1.094 213 T CA 0.163 62.270 62.100 0.012 0.000 1.127 213 T CB -0.184 68.689 68.868 0.009 0.000 0.905 213 T HN 0.087 nan 8.240 nan 0.000 0.490 214 V N 2.590 122.523 119.914 0.032 0.000 2.372 214 V HA 0.356 4.478 4.120 0.003 0.000 0.261 214 V C -0.250 175.921 176.094 0.128 0.000 1.055 214 V CA -0.310 62.035 62.300 0.075 0.000 0.930 214 V CB 0.148 32.012 31.823 0.067 0.000 1.031 214 V HN 0.505 nan 8.190 nan 0.000 0.479 215 Q N 4.584 124.449 119.800 0.109 0.000 2.375 215 Q HA 0.700 5.042 4.340 0.003 0.000 0.271 215 Q C -1.039 174.993 176.000 0.053 0.000 1.074 215 Q CA -0.640 55.219 55.803 0.093 0.000 0.808 215 Q CB 3.079 31.847 28.738 0.050 0.000 1.327 215 Q HN 0.645 nan 8.270 nan 0.000 0.441 216 M N 3.113 122.713 119.600 -0.001 0.000 2.383 216 M HA 0.451 4.933 4.480 0.003 0.000 0.325 216 M C -2.409 173.863 176.300 -0.046 0.000 1.092 216 M CA -2.123 53.146 55.300 -0.051 0.000 0.961 216 M CB 2.031 34.539 32.600 -0.152 0.000 1.672 216 M HN 0.264 nan 8.290 nan 0.000 0.438 217 P HA 0.194 nan 4.420 nan 0.000 0.271 217 P C -0.953 176.330 177.300 -0.028 0.000 1.216 217 P CA 0.221 63.312 63.100 -0.014 0.000 0.771 217 P CB 0.472 32.175 31.700 0.004 0.000 0.864 218 I N 2.070 122.625 120.570 -0.026 0.000 2.396 218 I HA 0.140 4.312 4.170 0.003 0.000 0.292 218 I C 0.669 176.790 176.117 0.008 0.000 0.999 218 I CA -0.043 61.244 61.300 -0.022 0.000 1.310 218 I CB 0.909 38.893 38.000 -0.028 0.000 1.404 218 I HN 0.231 nan 8.210 nan 0.000 0.496 219 S N 5.169 120.882 115.700 0.021 0.000 2.451 219 S HA 0.585 5.057 4.470 0.003 0.000 0.301 219 S C -0.458 174.177 174.600 0.058 0.000 1.116 219 S CA -0.653 57.571 58.200 0.041 0.000 1.093 219 S CB 1.716 64.942 63.200 0.044 0.000 1.017 219 S HN 0.300 nan 8.310 nan 0.000 0.482 220 V N 3.094 123.051 119.914 0.071 0.000 2.487 220 V HA 0.695 4.816 4.120 0.003 0.000 0.298 220 V C -0.129 176.037 176.094 0.120 0.000 1.028 220 V CA -0.766 61.593 62.300 0.097 0.000 0.860 220 V CB 1.516 33.393 31.823 0.091 0.000 0.991 220 V HN 0.945 nan 8.190 nan 0.000 0.427 221 S N 2.998 118.782 115.700 0.140 0.000 2.536 221 S HA 0.826 5.297 4.470 0.003 0.000 0.298 221 S C -1.502 173.247 174.600 0.248 0.000 1.083 221 S CA -0.733 57.571 58.200 0.174 0.000 0.995 221 S CB 2.134 65.403 63.200 0.116 0.000 1.058 221 S HN 0.817 nan 8.310 nan 0.000 0.488 222 W N 1.629 122.966 121.300 0.063 0.000 2.900 222 W HA 0.549 5.220 4.660 0.017 0.000 0.336 222 W C 0.560 177.092 176.519 0.022 0.000 1.064 222 W CA 0.342 57.689 57.345 0.004 0.000 1.237 222 W CB 1.393 30.823 29.460 -0.051 0.000 1.391 222 W HN 1.574 nan 8.180 nan 0.000 0.468 223 G N 3.618 111.985 108.800 -0.721 0.000 2.356 223 G HA2 0.102 4.063 3.960 0.003 0.000 0.296 223 G HA3 0.102 4.063 3.960 0.003 0.000 0.296 223 G C 1.007 175.856 174.900 -0.085 0.000 1.022 223 G CA 1.109 45.854 45.100 -0.592 0.000 0.961 223 G HN 2.206 nan 8.290 nan 0.000 0.510 224 G N -2.272 106.503 108.800 -0.042 0.000 2.153 224 G HA2 -0.170 3.791 3.960 0.003 0.000 0.252 224 G HA3 -0.170 3.791 3.960 0.003 0.000 0.252 224 G C 0.111 175.060 174.900 0.083 0.000 0.994 224 G CA 1.039 46.150 45.100 0.019 0.000 0.698 224 G HN 1.134 nan 8.290 nan 0.000 0.521 225 Q N -0.168 119.737 119.800 0.174 0.000 2.331 225 Q HA 0.562 4.903 4.340 0.003 0.000 0.267 225 Q C 0.334 176.442 176.000 0.180 0.000 1.006 225 Q CA -0.722 55.184 55.803 0.172 0.000 0.818 225 Q CB 2.060 30.928 28.738 0.217 0.000 1.276 225 Q HN 0.268 nan 8.270 nan 0.000 0.450 226 V N 4.247 124.230 119.914 0.115 0.000 2.529 226 V HA 0.092 4.214 4.120 0.003 0.000 0.292 226 V C 0.619 176.785 176.094 0.119 0.000 1.028 226 V CA 0.058 62.422 62.300 0.106 0.000 1.074 226 V CB -0.225 31.638 31.823 0.068 0.000 0.958 226 V HN 0.541 nan 8.190 nan 0.000 0.481 227 L N 4.970 126.272 121.223 0.132 0.000 2.375 227 L HA 0.750 5.092 4.340 0.003 0.000 0.268 227 L C 0.477 177.394 176.870 0.080 0.000 1.058 227 L CA 0.112 55.027 54.840 0.125 0.000 0.803 227 L CB 1.714 43.861 42.059 0.146 0.000 1.212 227 L HN 0.871 nan 8.230 nan 0.000 0.451 228 S N -1.705 114.035 115.700 0.066 0.000 2.819 228 S HA 0.300 4.772 4.470 0.003 0.000 0.299 228 S C 0.627 175.249 174.600 0.037 0.000 1.192 228 S CA 0.121 58.348 58.200 0.045 0.000 0.847 228 S CB 1.178 64.400 63.200 0.036 0.000 1.224 228 S HN 0.688 nan 8.310 nan 0.000 0.537 229 T N -0.689 113.880 114.554 0.026 0.000 3.035 229 T HA 0.138 4.490 4.350 0.003 0.000 0.268 229 T C 0.752 175.464 174.700 0.021 0.000 1.109 229 T CA 1.049 63.161 62.100 0.020 0.000 1.119 229 T CB -0.936 67.941 68.868 0.014 0.000 0.900 229 T HN 0.609 nan 8.240 nan 0.000 0.503 230 T N 3.179 117.747 114.554 0.023 0.000 2.761 230 T HA 0.601 4.953 4.350 0.003 0.000 0.296 230 T C 0.449 175.168 174.700 0.031 0.000 0.934 230 T CA -0.469 61.645 62.100 0.023 0.000 1.091 230 T CB 0.828 69.706 68.868 0.018 0.000 0.896 230 T HN 0.544 nan 8.240 nan 0.000 0.515 231 A N 4.482 127.321 122.820 0.031 0.000 2.498 231 A HA 0.347 4.669 4.320 0.003 0.000 0.239 231 A C 0.417 178.026 177.584 0.042 0.000 1.068 231 A CA 0.061 52.124 52.037 0.043 0.000 0.766 231 A CB 0.151 19.173 19.000 0.037 0.000 1.003 231 A HN 0.796 nan 8.150 nan 0.000 0.497 232 K N 1.292 121.735 120.400 0.071 0.000 2.316 232 K HA 0.395 4.716 4.320 0.003 0.000 0.251 232 K C -0.759 175.857 176.600 0.027 0.000 0.934 232 K CA -0.353 55.945 56.287 0.018 0.000 0.802 232 K CB 1.937 34.444 32.500 0.012 0.000 1.171 232 K HN 0.830 nan 8.250 nan 0.000 0.426 233 E N 1.775 121.910 120.200 -0.107 0.000 2.216 233 E HA 0.291 4.642 4.350 0.003 0.000 0.279 233 E C -1.270 175.181 176.600 -0.248 0.000 0.997 233 E CA -0.497 55.875 56.400 -0.047 0.000 0.817 233 E CB 0.842 30.525 29.700 -0.028 0.000 1.096 233 E HN 0.254 nan 8.360 nan 0.000 0.393 234 F N 2.663 122.681 119.950 0.115 0.000 2.434 234 F HA 0.186 4.712 4.527 -0.002 0.000 0.355 234 F C 0.323 176.191 175.800 0.114 0.000 1.115 234 F CA -0.946 57.131 58.000 0.127 0.000 1.010 234 F CB 1.114 40.240 39.000 0.209 0.000 1.234 234 F HN 0.201 nan 8.300 nan 0.000 0.439 235 E N 1.737 122.052 120.200 0.193 0.000 2.442 235 E HA 0.059 4.411 4.350 0.003 0.000 0.262 235 E C 1.001 177.728 176.600 0.211 0.000 1.004 235 E CA 0.266 56.762 56.400 0.160 0.000 0.928 235 E CB 1.030 30.787 29.700 0.094 0.000 0.937 235 E HN 0.757 nan 8.360 nan 0.000 0.446 236 A N 3.664 126.615 122.820 0.218 0.000 1.917 236 A HA -0.249 4.073 4.320 0.003 0.000 0.219 236 A C 2.195 179.944 177.584 0.275 0.000 1.182 236 A CA 2.298 54.521 52.037 0.310 0.000 0.633 236 A CB -0.612 18.527 19.000 0.232 0.000 0.819 236 A HN 0.712 nan 8.150 nan 0.000 0.448 237 A N -0.407 122.515 122.820 0.170 0.000 1.940 237 A HA 0.114 4.435 4.320 0.003 0.000 0.219 237 A C 2.341 179.981 177.584 0.093 0.000 1.176 237 A CA 2.113 54.222 52.037 0.121 0.000 0.631 237 A CB -0.818 18.230 19.000 0.081 0.000 0.814 237 A HN 1.197 nan 8.150 nan 0.000 0.446 238 A N -1.283 121.597 122.820 0.101 0.000 2.208 238 A HA 0.373 4.695 4.320 0.003 0.000 0.209 238 A C 1.728 179.349 177.584 0.061 0.000 1.161 238 A CA 0.597 52.683 52.037 0.082 0.000 0.782 238 A CB -0.303 18.758 19.000 0.102 0.000 0.816 238 A HN 0.440 nan 8.150 nan 0.000 0.477 239 L N -1.363 119.877 121.223 0.029 0.000 2.607 239 L HA 0.235 4.576 4.340 0.003 0.000 0.228 239 L C 1.452 178.152 176.870 -0.284 0.000 1.123 239 L CA 0.519 55.277 54.840 -0.136 0.000 0.890 239 L CB 0.133 42.079 42.059 -0.189 0.000 1.103 239 L HN 0.505 nan 8.230 nan 0.000 0.468 240 G N -0.141 108.573 108.800 -0.144 0.000 2.272 240 G HA2 -0.325 3.636 3.960 0.003 0.000 0.280 240 G HA3 -0.325 3.636 3.960 0.003 0.000 0.280 240 G C -0.162 174.666 174.900 -0.121 0.000 1.067 240 G CA -0.348 44.688 45.100 -0.105 0.000 0.902 240 G HN 0.303 nan 8.290 nan 0.000 0.500 241 Y N 1.246 121.551 120.300 0.009 0.000 2.544 241 Y HA 0.311 4.860 4.550 -0.001 0.000 0.330 241 Y C 1.538 177.438 175.900 -0.000 0.000 1.136 241 Y CA 0.355 58.456 58.100 0.001 0.000 1.417 241 Y CB 0.673 39.138 38.460 0.009 0.000 1.229 241 Y HN 0.318 nan 8.280 nan 0.000 0.532 242 S N 2.362 118.146 115.700 0.140 0.000 2.533 242 S HA 0.187 4.659 4.470 0.003 0.000 0.282 242 S C 1.242 175.889 174.600 0.077 0.000 1.304 242 S CA -0.365 57.882 58.200 0.078 0.000 1.063 242 S CB 1.419 64.647 63.200 0.047 0.000 0.881 242 S HN 0.902 nan 8.310 nan 0.000 0.493 243 A N 3.294 126.148 122.820 0.057 0.000 1.917 243 A HA -0.128 4.193 4.320 0.003 0.000 0.219 243 A C 2.321 179.924 177.584 0.032 0.000 1.182 243 A CA 2.047 54.109 52.037 0.042 0.000 0.633 243 A CB -1.009 18.011 19.000 0.032 0.000 0.819 243 A HN 0.701 nan 8.150 nan 0.000 0.448 244 S N -0.711 115.007 115.700 0.029 0.000 2.474 244 S HA 0.133 4.604 4.470 0.003 0.000 0.235 244 S C 1.152 175.768 174.600 0.025 0.000 0.997 244 S CA 0.537 58.751 58.200 0.024 0.000 0.949 244 S CB -0.515 62.697 63.200 0.020 0.000 0.766 244 S HN 0.785 nan 8.310 nan 0.000 0.517 245 G N 0.418 109.238 108.800 0.034 0.000 2.403 245 G HA2 0.455 4.416 3.960 0.003 0.000 0.259 245 G HA3 0.455 4.416 3.960 0.003 0.000 0.259 245 G C -0.922 173.992 174.900 0.024 0.000 1.244 245 G CA -0.156 44.965 45.100 0.035 0.000 0.849 245 G HN 0.215 nan 8.290 nan 0.000 0.532 246 V N 2.839 122.763 119.914 0.016 0.000 2.467 246 V HA 0.203 4.324 4.120 0.003 0.000 0.260 246 V C 0.220 176.320 176.094 0.011 0.000 0.963 246 V CA -0.557 61.745 62.300 0.003 0.000 0.856 246 V CB 0.599 32.421 31.823 -0.003 0.000 1.087 246 V HN 0.865 nan 8.190 nan 0.000 0.467 247 N N 2.391 121.099 118.700 0.012 0.000 2.184 247 N HA 0.288 5.030 4.740 0.003 0.000 0.206 247 N C 1.314 176.826 175.510 0.005 0.000 1.151 247 N CA 0.492 53.550 53.050 0.014 0.000 0.878 247 N CB 0.956 39.452 38.487 0.016 0.000 1.014 247 N HN 0.757 nan 8.380 nan 0.000 0.512 248 G N 0.925 109.721 108.800 -0.006 0.000 2.338 248 G HA2 -0.233 3.729 3.960 0.003 0.000 0.296 248 G HA3 -0.233 3.729 3.960 0.003 0.000 0.296 248 G C -0.438 174.565 174.900 0.170 0.000 1.040 248 G CA 0.094 45.181 45.100 -0.021 0.000 1.004 248 G HN 0.149 nan 8.290 nan 0.000 0.509 249 V N 1.269 121.268 119.914 0.141 0.000 2.347 249 V HA 0.614 4.735 4.120 0.003 0.000 0.280 249 V C 1.063 177.169 176.094 0.019 0.000 1.021 249 V CA -0.201 62.049 62.300 -0.083 0.000 0.847 249 V CB 1.427 33.055 31.823 -0.326 0.000 0.990 249 V HN 0.982 nan 8.190 nan 0.000 0.444 250 S N 4.073 119.680 115.700 -0.156 0.000 2.589 250 S HA 0.243 4.715 4.470 0.003 0.000 0.265 250 S C 0.487 174.939 174.600 -0.246 0.000 1.342 250 S CA -0.336 57.575 58.200 -0.482 0.000 1.005 250 S CB 0.801 63.727 63.200 -0.457 0.000 0.909 250 S HN 0.639 nan 8.310 nan 0.000 0.555 251 S N 1.317 116.861 115.700 -0.259 0.000 2.559 251 S HA 0.087 4.558 4.470 0.003 0.000 0.282 251 S C 0.501 175.008 174.600 -0.155 0.000 1.336 251 S CA -0.193 57.907 58.200 -0.166 0.000 1.037 251 S CB 0.117 63.221 63.200 -0.159 0.000 0.853 251 S HN 0.826 nan 8.310 nan 0.000 0.523 252 S N 2.590 118.222 115.700 -0.114 0.000 2.525 252 S HA 0.078 4.550 4.470 0.003 0.000 0.285 252 S C -0.492 173.998 174.600 -0.185 0.000 1.283 252 S CA -0.262 57.876 58.200 -0.105 0.000 1.072 252 S CB -0.069 63.087 63.200 -0.073 0.000 0.867 252 S HN 0.506 nan 8.310 nan 0.000 0.492 253 Q N 3.123 122.783 119.800 -0.234 0.000 2.340 253 Q HA 0.315 4.657 4.340 0.003 0.000 0.268 253 Q C -0.611 175.165 176.000 -0.372 0.000 1.031 253 Q CA -0.561 54.956 55.803 -0.477 0.000 0.804 253 Q CB 1.824 29.946 28.738 -1.027 0.000 1.286 253 Q HN 0.788 nan 8.270 nan 0.000 0.448 254 E N 2.162 122.154 120.200 -0.346 0.000 2.259 254 E HA 0.281 4.632 4.350 0.003 0.000 0.281 254 E C -1.090 175.414 176.600 -0.159 0.000 1.037 254 E CA -0.531 55.749 56.400 -0.200 0.000 0.854 254 E CB 0.628 30.241 29.700 -0.145 0.000 1.051 254 E HN 0.351 nan 8.360 nan 0.000 0.409 255 L N 5.700 126.937 121.223 0.023 0.000 2.275 255 L HA 0.414 4.756 4.340 0.003 0.000 0.288 255 L C -1.473 175.442 176.870 0.074 0.000 1.046 255 L CA -0.524 54.429 54.840 0.188 0.000 0.805 255 L CB 1.446 43.698 42.059 0.321 0.000 1.193 255 L HN 0.392 nan 8.230 nan 0.000 0.426 256 V N 6.617 126.593 119.914 0.102 0.000 2.487 256 V HA 0.498 4.620 4.120 0.003 0.000 0.298 256 V C -0.149 176.026 176.094 0.135 0.000 1.028 256 V CA -0.471 61.875 62.300 0.076 0.000 0.860 256 V CB 1.524 33.372 31.823 0.041 0.000 0.991 256 V HN 0.618 nan 8.190 nan 0.000 0.427 257 I N 3.462 124.141 120.570 0.183 0.000 2.382 257 I HA 0.546 4.718 4.170 0.003 0.000 0.286 257 I C 0.064 176.254 176.117 0.122 0.000 1.002 257 I CA 0.145 61.539 61.300 0.156 0.000 1.135 257 I CB 1.901 40.005 38.000 0.174 0.000 1.288 257 I HN 0.587 nan 8.210 nan 0.000 0.448 258 S N 4.062 119.808 115.700 0.077 0.000 2.600 258 S HA 0.922 5.393 4.470 0.003 0.000 0.300 258 S C -0.485 174.127 174.600 0.020 0.000 1.087 258 S CA -0.676 57.563 58.200 0.065 0.000 0.965 258 S CB 2.236 65.476 63.200 0.067 0.000 1.089 258 S HN 0.715 nan 8.310 nan 0.000 0.496 259 A N 0.697 123.525 122.820 0.012 0.000 2.527 259 A HA 1.014 5.335 4.320 0.003 0.000 0.293 259 A C -1.144 176.508 177.584 0.113 0.000 1.117 259 A CA -0.679 51.332 52.037 -0.042 0.000 0.723 259 A CB 1.510 20.332 19.000 -0.295 0.000 1.313 259 A HN 1.400 nan 8.150 nan 0.000 0.411 260 A N 0.327 123.209 122.820 0.104 0.000 2.605 260 A HA 0.826 5.148 4.320 0.003 0.000 0.294 260 A C -3.248 174.409 177.584 0.123 0.000 1.062 260 A CA -1.325 50.823 52.037 0.185 0.000 0.682 260 A CB 0.771 19.839 19.000 0.113 0.000 1.278 260 A HN 0.510 nan 8.150 nan 0.000 0.410 261 P HA 0.123 nan 4.420 nan 0.000 0.266 261 P C 0.606 177.935 177.300 0.049 0.000 1.195 261 P CA 0.101 63.246 63.100 0.075 0.000 0.768 261 P CB 0.675 32.416 31.700 0.069 0.000 0.838 262 K N 1.756 122.177 120.400 0.034 0.000 2.160 262 K HA -0.129 4.193 4.320 0.003 0.000 0.206 262 K C 0.606 177.223 176.600 0.029 0.000 1.047 262 K CA 1.466 57.771 56.287 0.029 0.000 0.930 262 K CB -0.163 32.352 32.500 0.026 0.000 0.720 262 K HN 0.472 nan 8.250 nan 0.000 0.450 263 T N -0.201 114.371 114.554 0.031 0.000 2.809 263 T HA 0.567 4.918 4.350 0.003 0.000 0.296 263 T C -0.775 173.943 174.700 0.030 0.000 1.015 263 T CA -0.670 61.447 62.100 0.028 0.000 0.954 263 T CB 0.888 69.770 68.868 0.025 0.000 0.950 263 T HN 0.315 nan 8.240 nan 0.000 0.450 264 A N 3.086 125.923 122.820 0.028 0.000 2.598 264 A HA 0.450 4.772 4.320 0.003 0.000 0.239 264 A C 1.671 179.270 177.584 0.024 0.000 1.032 264 A CA 0.827 52.880 52.037 0.027 0.000 0.760 264 A CB -1.021 17.993 19.000 0.023 0.000 0.946 264 A HN 2.255 nan 8.150 nan 0.000 0.512 265 G N 1.420 110.234 108.800 0.023 0.000 2.176 265 G HA2 -0.075 3.886 3.960 0.003 0.000 0.232 265 G HA3 -0.075 3.886 3.960 0.003 0.000 0.232 265 G C 0.468 175.383 174.900 0.024 0.000 0.986 265 G CA 0.947 46.059 45.100 0.021 0.000 0.643 265 G HN 2.374 nan 8.290 nan 0.000 0.522 266 T N -1.762 112.809 114.554 0.028 0.000 2.932 266 T HA 0.863 5.215 4.350 0.003 0.000 0.289 266 T C 0.124 174.847 174.700 0.038 0.000 1.039 266 T CA 0.385 62.504 62.100 0.031 0.000 1.024 266 T CB 2.280 71.166 68.868 0.030 0.000 1.090 266 T HN 1.710 nan 8.240 nan 0.000 0.496 267 A N 2.583 125.427 122.820 0.040 0.000 2.309 267 A HA 0.701 5.022 4.320 0.003 0.000 0.298 267 A C -2.359 175.246 177.584 0.035 0.000 1.165 267 A CA -1.621 50.448 52.037 0.052 0.000 0.821 267 A CB -0.656 18.379 19.000 0.059 0.000 1.102 267 A HN 0.751 nan 8.150 nan 0.000 0.500 268 P HA 0.188 nan 4.420 nan 0.000 0.268 268 P C 0.016 177.319 177.300 0.004 0.000 1.205 268 P CA 0.163 63.251 63.100 -0.020 0.000 0.771 268 P CB 0.323 31.925 31.700 -0.162 0.000 0.858 269 T N 2.099 116.702 114.554 0.082 0.000 2.930 269 T HA 0.302 4.653 4.350 0.003 0.000 0.306 269 T C 0.595 175.361 174.700 0.110 0.000 1.045 269 T CA -0.034 62.113 62.100 0.078 0.000 1.134 269 T CB 0.161 69.075 68.868 0.076 0.000 0.961 269 T HN 0.537 nan 8.240 nan 0.000 0.545 270 A N 2.502 125.342 122.820 0.034 0.000 2.609 270 A HA 0.498 4.819 4.320 0.003 0.000 0.232 270 A C 1.069 178.655 177.584 0.003 0.000 1.041 270 A CA 0.554 52.606 52.037 0.025 0.000 0.753 270 A CB -0.691 18.309 19.000 0.000 0.000 0.966 270 A HN 1.454 nan 8.150 nan 0.000 0.510 271 G N 1.426 110.224 108.800 -0.004 0.000 2.369 271 G HA2 0.277 4.239 3.960 0.003 0.000 0.295 271 G HA3 0.277 4.239 3.960 0.003 0.000 0.295 271 G C -1.183 173.626 174.900 -0.151 0.000 1.298 271 G CA -0.581 44.427 45.100 -0.152 0.000 0.940 271 G HN 0.979 nan 8.290 nan 0.000 0.536 272 N N -0.329 118.221 118.700 -0.250 0.000 2.400 272 N HA 0.671 5.413 4.740 0.003 0.000 0.288 272 N C -1.351 173.983 175.510 -0.293 0.000 1.024 272 N CA -0.381 52.591 53.050 -0.131 0.000 0.894 272 N CB 1.502 39.947 38.487 -0.071 0.000 1.173 272 N HN 0.466 nan 8.380 nan 0.000 0.487 273 Y N 0.171 120.443 120.300 -0.046 0.000 2.485 273 Y HA 0.654 5.205 4.550 0.002 0.000 0.345 273 Y C 0.187 176.041 175.900 -0.075 0.000 0.998 273 Y CA -0.747 57.312 58.100 -0.069 0.000 1.059 273 Y CB 2.033 40.426 38.460 -0.111 0.000 1.234 273 Y HN 0.531 nan 8.280 nan 0.000 0.461 274 S N 0.313 116.062 115.700 0.082 0.000 2.547 274 S HA 0.950 5.421 4.470 0.003 0.000 0.270 274 S C -0.798 173.807 174.600 0.009 0.000 1.150 274 S CA -0.358 57.855 58.200 0.021 0.000 0.850 274 S CB 1.935 65.132 63.200 -0.004 0.000 1.118 274 S HN 1.190 nan 8.310 nan 0.000 0.461 275 G N -0.021 108.771 108.800 -0.014 0.000 2.663 275 G HA2 0.635 4.597 3.960 0.003 0.000 0.299 275 G HA3 0.635 4.597 3.960 0.003 0.000 0.299 275 G C -1.964 172.920 174.900 -0.027 0.000 1.372 275 G CA -0.611 44.479 45.100 -0.017 0.000 0.781 275 G HN 1.213 nan 8.290 nan 0.000 0.491 276 V N 0.412 120.311 119.914 -0.024 0.000 2.444 276 V HA 0.451 4.573 4.120 0.003 0.000 0.294 276 V C -0.133 175.948 176.094 -0.023 0.000 1.022 276 V CA -0.700 61.584 62.300 -0.027 0.000 0.850 276 V CB 1.506 33.314 31.823 -0.024 0.000 0.992 276 V HN 0.560 nan 8.190 nan 0.000 0.426 277 V N 4.087 123.986 119.914 -0.026 0.000 2.389 277 V HA 0.227 4.348 4.120 0.003 0.000 0.264 277 V C 0.623 176.705 176.094 -0.021 0.000 1.049 277 V CA 0.135 62.425 62.300 -0.016 0.000 0.932 277 V CB 1.307 33.127 31.823 -0.006 0.000 1.011 277 V HN 0.908 nan 8.190 nan 0.000 0.475 278 S N 6.246 121.935 115.700 -0.018 0.000 2.695 278 S HA 0.375 4.847 4.470 0.003 0.000 0.275 278 S C -0.300 174.283 174.600 -0.029 0.000 1.203 278 S CA -0.393 57.792 58.200 -0.024 0.000 1.061 278 S CB 0.291 63.479 63.200 -0.020 0.000 1.152 278 S HN 0.539 nan 8.310 nan 0.000 0.495 279 L N 5.314 126.511 121.223 -0.043 0.000 2.367 279 L HA 0.436 4.778 4.340 0.003 0.000 0.275 279 L C -0.693 176.127 176.870 -0.083 0.000 1.129 279 L CA 0.279 55.078 54.840 -0.069 0.000 0.839 279 L CB 0.697 42.695 42.059 -0.101 0.000 1.133 279 L HN 0.321 nan 8.230 nan 0.000 0.453 280 V N 6.664 126.530 119.914 -0.080 0.000 2.444 280 V HA 0.488 4.610 4.120 0.003 0.000 0.294 280 V C -0.036 176.003 176.094 -0.092 0.000 1.022 280 V CA -0.567 61.691 62.300 -0.071 0.000 0.850 280 V CB 1.478 33.279 31.823 -0.036 0.000 0.992 280 V HN 0.733 nan 8.190 nan 0.000 0.426 281 M N 3.734 123.270 119.600 -0.108 0.000 2.190 281 M HA 0.494 4.975 4.480 0.003 0.000 0.312 281 M C -0.612 175.654 176.300 -0.056 0.000 0.990 281 M CA -0.178 55.050 55.300 -0.120 0.000 0.927 281 M CB 2.289 34.760 32.600 -0.214 0.000 1.571 281 M HN 0.589 nan 8.290 nan 0.000 0.427 282 T N 3.920 118.463 114.554 -0.019 0.000 2.823 282 T HA 0.567 4.919 4.350 0.003 0.000 0.279 282 T C -0.150 174.566 174.700 0.027 0.000 0.998 282 T CA -0.649 61.454 62.100 0.006 0.000 0.994 282 T CB 1.419 70.296 68.868 0.014 0.000 0.960 282 T HN 0.502 nan 8.240 nan 0.000 0.448 283 L N 2.580 123.819 121.223 0.027 0.000 2.367 283 L HA 0.312 4.654 4.340 0.003 0.000 0.275 283 L C 1.902 178.793 176.870 0.035 0.000 1.129 283 L CA -0.181 54.682 54.840 0.038 0.000 0.839 283 L CB 0.596 42.672 42.059 0.030 0.000 1.133 283 L HN 0.951 nan 8.230 nan 0.000 0.453 284 G N 1.600 110.427 108.800 0.045 0.000 2.631 284 G HA2 -0.275 3.687 3.960 0.003 0.000 0.219 284 G HA3 -0.275 3.687 3.960 0.003 0.000 0.219 284 G C 1.164 176.079 174.900 0.025 0.000 1.214 284 G CA 1.239 46.364 45.100 0.042 0.000 0.785 284 G HN 0.658 nan 8.290 nan 0.000 0.596 285 S N -0.100 115.610 115.700 0.016 0.000 2.559 285 S HA 0.165 4.637 4.470 0.003 0.000 0.226 285 S C 0.981 175.580 174.600 -0.000 0.000 1.000 285 S CA 0.108 58.312 58.200 0.006 0.000 0.948 285 S CB 0.532 63.733 63.200 0.001 0.000 0.870 285 S HN 0.243 nan 8.310 nan 0.000 0.497 286 D N 2.210 122.611 120.400 0.002 0.000 2.355 286 D HA 0.114 4.756 4.640 0.003 0.000 0.218 286 D C 0.250 176.550 176.300 -0.001 0.000 1.004 286 D CA 0.166 54.164 54.000 -0.003 0.000 0.880 286 D CB -0.414 40.386 40.800 -0.000 0.000 0.911 286 D HN 0.425 nan 8.370 nan 0.000 0.528 287 N N -0.827 117.874 118.700 0.003 0.000 2.778 287 N HA -0.269 4.472 4.740 0.003 0.000 0.249 287 N C -0.023 175.489 175.510 0.004 0.000 1.069 287 N CA 0.866 53.918 53.050 0.003 0.000 0.831 287 N CB -0.972 37.515 38.487 0.001 0.000 1.142 287 N HN 0.124 nan 8.380 nan 0.000 0.573 288 K N 1.958 122.362 120.400 0.006 0.000 2.185 288 K HA 0.303 4.624 4.320 0.003 0.000 0.269 288 K C -0.470 176.132 176.600 0.004 0.000 0.987 288 K CA -0.588 55.703 56.287 0.007 0.000 0.865 288 K CB 0.875 33.382 32.500 0.011 0.000 1.090 288 K HN 0.274 nan 8.250 nan 0.000 0.450 289 Q N 2.424 122.223 119.800 -0.001 0.000 2.365 289 Q HA 0.518 4.860 4.340 0.003 0.000 0.269 289 Q C -1.311 174.680 176.000 -0.016 0.000 1.061 289 Q CA -1.185 54.612 55.803 -0.011 0.000 0.816 289 Q CB 2.103 30.833 28.738 -0.014 0.000 1.325 289 Q HN 0.349 nan 8.270 nan 0.000 0.446 290 V N 1.805 121.702 119.914 -0.029 0.000 2.439 290 V HA 0.294 4.415 4.120 0.003 0.000 0.282 290 V C -0.782 175.281 176.094 -0.051 0.000 1.039 290 V CA -0.306 61.971 62.300 -0.037 0.000 0.913 290 V CB 1.470 33.269 31.823 -0.040 0.000 0.983 290 V HN 0.954 nan 8.190 nan 0.000 0.460 291 E N 5.654 125.829 120.200 -0.042 0.000 2.151 291 E HA 0.424 4.775 4.350 0.003 0.000 0.275 291 E C -1.081 175.490 176.600 -0.048 0.000 0.936 291 E CA -0.848 55.524 56.400 -0.046 0.000 0.777 291 E CB 0.902 30.583 29.700 -0.033 0.000 1.108 291 E HN 0.504 nan 8.360 nan 0.000 0.401 292 K N 3.579 123.943 120.400 -0.059 0.000 2.339 292 K HA 0.378 4.700 4.320 0.003 0.000 0.264 292 K C -0.899 175.674 176.600 -0.045 0.000 0.986 292 K CA -0.818 55.437 56.287 -0.053 0.000 0.866 292 K CB 1.182 33.643 32.500 -0.065 0.000 1.103 292 K HN 0.433 nan 8.250 nan 0.000 0.441 293 N N 3.331 122.007 118.700 -0.039 0.000 2.425 293 N HA 0.388 5.129 4.740 0.003 0.000 0.268 293 N C -0.425 175.060 175.510 -0.043 0.000 0.991 293 N CA -0.359 52.669 53.050 -0.037 0.000 0.931 293 N CB 1.282 39.750 38.487 -0.032 0.000 1.130 293 N HN 0.422 nan 8.380 nan 0.000 0.493 294 I N 1.357 121.899 120.570 -0.047 0.000 2.410 294 I HA 0.145 4.317 4.170 0.003 0.000 0.286 294 I C 0.199 176.275 176.117 -0.069 0.000 1.009 294 I CA -0.503 60.756 61.300 -0.068 0.000 1.111 294 I CB 1.625 39.576 38.000 -0.082 0.000 1.262 294 I HN 0.174 nan 8.210 nan 0.000 0.443 295 T N 5.752 120.263 114.554 -0.072 0.000 2.814 295 T HA 0.302 4.654 4.350 0.003 0.000 0.297 295 T C 0.048 174.698 174.700 -0.084 0.000 0.956 295 T CA -0.231 61.830 62.100 -0.065 0.000 1.123 295 T CB 0.755 69.592 68.868 -0.052 0.000 0.902 295 T HN 0.182 nan 8.240 nan 0.000 0.528 296 V N 4.805 124.676 119.914 -0.072 0.000 2.459 296 V HA 0.638 4.760 4.120 0.003 0.000 0.295 296 V C 0.555 176.612 176.094 -0.062 0.000 1.029 296 V CA -0.820 61.431 62.300 -0.082 0.000 0.874 296 V CB 1.662 33.437 31.823 -0.080 0.000 0.985 296 V HN 1.105 nan 8.190 nan 0.000 0.438 297 T N 1.603 116.124 114.554 -0.055 0.000 2.916 297 T HA 0.941 5.293 4.350 0.003 0.000 0.292 297 T C -0.566 174.122 174.700 -0.020 0.000 1.055 297 T CA -0.590 61.498 62.100 -0.021 0.000 1.009 297 T CB 2.275 71.142 68.868 -0.002 0.000 1.118 297 T HN 1.211 nan 8.240 nan 0.000 0.497 298 A N 0.820 123.656 122.820 0.028 0.000 2.574 298 A HA 0.774 5.095 4.320 0.003 0.000 0.297 298 A C -0.589 177.122 177.584 0.212 0.000 1.062 298 A CA -0.840 51.244 52.037 0.079 0.000 0.686 298 A CB 1.857 20.738 19.000 -0.199 0.000 1.285 298 A HN 0.796 nan 8.150 nan 0.000 0.403 299 S N 0.447 116.292 115.700 0.242 0.000 2.530 299 S HA 0.524 4.995 4.470 0.003 0.000 0.322 299 S C -0.793 173.924 174.600 0.195 0.000 1.085 299 S CA -0.325 58.001 58.200 0.210 0.000 1.096 299 S CB 1.098 64.385 63.200 0.144 0.000 0.988 299 S HN 0.737 nan 8.310 nan 0.000 0.466 300 V N 4.982 124.979 119.914 0.139 0.000 2.320 300 V HA 0.221 4.342 4.120 0.003 0.000 0.265 300 V C -0.241 175.876 176.094 0.038 0.000 1.048 300 V CA -0.934 61.321 62.300 -0.074 0.000 0.865 300 V CB 0.758 32.422 31.823 -0.265 0.000 1.043 300 V HN 0.720 nan 8.190 nan 0.000 0.474 301 D N 7.211 127.666 120.400 0.091 0.000 2.493 301 D HA 0.139 4.781 4.640 0.003 0.000 0.240 301 D C -2.267 174.070 176.300 0.062 0.000 1.142 301 D CA -0.881 53.168 54.000 0.081 0.000 0.872 301 D CB 0.766 41.625 40.800 0.100 0.000 1.173 301 D HN 0.319 nan 8.370 nan 0.000 0.467 302 P HA 0.203 nan 4.420 nan 0.000 0.267 302 P C -0.538 176.786 177.300 0.039 0.000 1.205 302 P CA -0.095 63.023 63.100 0.030 0.000 0.765 302 P CB 0.488 32.198 31.700 0.017 0.000 0.828 303 V N 4.425 124.364 119.914 0.042 0.000 2.656 303 V HA 0.717 4.839 4.120 0.003 0.000 0.307 303 V C -0.662 175.461 176.094 0.048 0.000 1.051 303 V CA -1.050 61.278 62.300 0.047 0.000 0.893 303 V CB 1.815 33.676 31.823 0.063 0.000 0.999 303 V HN 0.508 nan 8.190 nan 0.000 0.426 304 I N 2.750 123.346 120.570 0.044 0.000 2.571 304 I HA 0.743 4.915 4.170 0.003 0.000 0.289 304 I C -1.896 174.245 176.117 0.040 0.000 1.115 304 I CA -0.334 60.998 61.300 0.054 0.000 1.045 304 I CB 2.095 40.119 38.000 0.040 0.000 1.238 304 I HN 0.731 nan 8.210 nan 0.000 0.424 305 D N 6.290 126.730 120.400 0.067 0.000 2.671 305 D HA 0.548 5.190 4.640 0.003 0.000 0.232 305 D C -1.507 174.822 176.300 0.049 0.000 1.114 305 D CA -0.123 53.895 54.000 0.030 0.000 0.858 305 D CB 2.902 43.704 40.800 0.003 0.000 1.544 305 D HN 0.319 nan 8.370 nan 0.000 0.471 306 L N 2.580 123.799 121.223 -0.006 0.000 2.325 306 L HA 0.588 4.929 4.340 0.003 0.000 0.281 306 L C -1.587 175.287 176.870 0.006 0.000 1.004 306 L CA -0.262 54.582 54.840 0.006 0.000 0.823 306 L CB 0.874 42.873 42.059 -0.100 0.000 1.236 306 L HN 0.349 nan 8.230 nan 0.000 0.415 307 L N 3.269 124.523 121.223 0.053 0.000 2.309 307 L HA 0.533 4.874 4.340 0.003 0.000 0.261 307 L C -0.131 176.788 176.870 0.082 0.000 1.021 307 L CA -0.988 53.864 54.840 0.019 0.000 0.823 307 L CB 1.888 43.888 42.059 -0.098 0.000 1.366 307 L HN 0.542 nan 8.230 nan 0.000 0.423 308 Q N 0.287 120.127 119.800 0.066 0.000 2.428 308 Q HA 0.030 4.372 4.340 0.003 0.000 0.276 308 Q C 0.916 176.970 176.000 0.089 0.000 1.059 308 Q CA 0.416 56.266 55.803 0.078 0.000 0.923 308 Q CB 0.777 29.554 28.738 0.065 0.000 1.283 308 Q HN 0.804 nan 8.270 nan 0.000 0.447 309 A N 2.494 125.364 122.820 0.082 0.000 2.070 309 A HA -0.196 4.126 4.320 0.003 0.000 0.220 309 A C 1.267 178.899 177.584 0.079 0.000 1.159 309 A CA 1.772 53.860 52.037 0.085 0.000 0.656 309 A CB -0.327 18.700 19.000 0.045 0.000 0.800 309 A HN 0.865 nan 8.150 nan 0.000 0.453 310 D N -2.415 118.021 120.400 0.061 0.000 2.355 310 D HA 0.253 4.895 4.640 0.003 0.000 0.218 310 D C 1.202 177.532 176.300 0.050 0.000 1.004 310 D CA 0.999 55.030 54.000 0.051 0.000 0.880 310 D CB -0.495 40.327 40.800 0.037 0.000 0.911 310 D HN 0.750 nan 8.370 nan 0.000 0.528 311 G N -0.186 108.646 108.800 0.052 0.000 2.176 311 G HA2 -0.265 3.697 3.960 0.003 0.000 0.232 311 G HA3 -0.265 3.697 3.960 0.003 0.000 0.232 311 G C -0.053 174.834 174.900 -0.022 0.000 0.986 311 G CA -0.176 44.929 45.100 0.008 0.000 0.643 311 G HN 0.374 nan 8.290 nan 0.000 0.522 312 N N 1.349 120.052 118.700 0.003 0.000 2.518 312 N HA 0.498 5.239 4.740 0.003 0.000 0.266 312 N C 0.854 176.362 175.510 -0.004 0.000 1.196 312 N CA 0.640 53.691 53.050 0.001 0.000 0.947 312 N CB 1.018 39.516 38.487 0.018 0.000 1.098 312 N HN 0.870 nan 8.380 nan 0.000 0.450 313 A N 2.499 125.311 122.820 -0.013 0.000 2.609 313 A HA -0.013 4.309 4.320 0.003 0.000 0.232 313 A C 0.851 178.446 177.584 0.018 0.000 1.041 313 A CA -0.025 52.007 52.037 -0.008 0.000 0.753 313 A CB -0.273 18.719 19.000 -0.013 0.000 0.966 313 A HN 0.650 nan 8.150 nan 0.000 0.510 314 L N 3.227 124.466 121.223 0.028 0.000 2.516 314 L HA 0.130 4.471 4.340 0.003 0.000 0.288 314 L C -1.497 175.393 176.870 0.033 0.000 1.246 314 L CA -1.036 53.838 54.840 0.057 0.000 0.844 314 L CB -0.360 41.734 42.059 0.059 0.000 1.106 314 L HN 0.594 nan 8.230 nan 0.000 0.509 315 P HA 0.122 nan 4.420 nan 0.000 0.278 315 P C -0.532 176.740 177.300 -0.048 0.000 1.238 315 P CA -0.436 62.650 63.100 -0.023 0.000 0.794 315 P CB 1.099 32.756 31.700 -0.073 0.000 0.955 316 S N 0.065 115.738 115.700 -0.046 0.000 2.561 316 S HA 0.499 4.971 4.470 0.003 0.000 0.245 316 S C 0.308 174.872 174.600 -0.060 0.000 1.001 316 S CA -0.256 57.916 58.200 -0.048 0.000 1.002 316 S CB -0.147 63.034 63.200 -0.032 0.000 0.805 316 S HN 0.754 nan 8.310 nan 0.000 0.458 317 A N 0.960 123.727 122.820 -0.088 0.000 2.513 317 A HA 0.610 4.932 4.320 0.003 0.000 0.285 317 A C -0.968 176.516 177.584 -0.166 0.000 1.047 317 A CA -0.377 51.602 52.037 -0.098 0.000 0.864 317 A CB 0.826 19.789 19.000 -0.062 0.000 1.373 317 A HN 0.143 nan 8.150 nan 0.000 0.403 318 V N 3.035 122.824 119.914 -0.209 0.000 2.513 318 V HA 0.583 4.705 4.120 0.003 0.000 0.299 318 V C -0.071 175.934 176.094 -0.148 0.000 1.035 318 V CA -0.602 61.514 62.300 -0.305 0.000 0.889 318 V CB 1.988 33.489 31.823 -0.536 0.000 0.988 318 V HN 0.775 nan 8.190 nan 0.000 0.440 319 K N 4.954 125.298 120.400 -0.093 0.000 2.376 319 K HA 0.582 4.904 4.320 0.003 0.000 0.257 319 K C -1.501 175.130 176.600 0.052 0.000 0.939 319 K CA -0.596 55.689 56.287 -0.005 0.000 0.809 319 K CB 1.615 34.127 32.500 0.020 0.000 1.121 319 K HN 0.558 nan 8.250 nan 0.000 0.425 320 L N 3.310 124.589 121.223 0.095 0.000 2.272 320 L HA 0.432 4.774 4.340 0.003 0.000 0.289 320 L C 0.522 177.572 176.870 0.301 0.000 1.032 320 L CA -0.860 54.093 54.840 0.188 0.000 0.810 320 L CB 1.483 43.635 42.059 0.154 0.000 1.205 320 L HN 0.589 nan 8.230 nan 0.000 0.422 321 A N 3.098 126.066 122.820 0.247 0.000 2.462 321 A HA 0.191 4.513 4.320 0.003 0.000 0.243 321 A C -0.968 176.773 177.584 0.261 0.000 1.076 321 A CA 0.143 52.311 52.037 0.218 0.000 0.773 321 A CB 0.026 19.105 19.000 0.130 0.000 1.010 321 A HN 0.619 nan 8.150 nan 0.000 0.493 322 Y N 2.354 122.661 120.300 0.011 0.000 2.331 322 Y HA 0.477 5.029 4.550 0.003 0.000 0.338 322 Y C 0.436 176.255 175.900 -0.134 0.000 0.992 322 Y CA -0.383 57.596 58.100 -0.202 0.000 1.121 322 Y CB 1.512 39.777 38.460 -0.326 0.000 1.184 322 Y HN 0.592 nan 8.280 nan 0.000 0.469 323 S N 7.887 123.196 115.700 -0.652 0.000 2.452 323 S HA 0.340 4.812 4.470 0.003 0.000 0.284 323 S C -2.021 171.922 174.600 -1.095 0.000 1.171 323 S CA -1.593 56.236 58.200 -0.617 0.000 1.064 323 S CB 0.914 63.905 63.200 -0.347 0.000 0.967 323 S HN 0.651 nan 8.310 nan 0.000 0.484 324 P HA 0.146 nan 4.420 nan 0.000 0.231 324 P C 1.123 178.280 177.300 -0.239 0.000 1.168 324 P CA 0.417 63.264 63.100 -0.421 0.000 0.779 324 P CB 0.105 31.764 31.700 -0.068 0.000 0.844 325 A N 0.521 123.213 122.820 -0.213 0.000 1.902 325 A HA -0.158 4.163 4.320 0.003 0.000 0.217 325 A C 2.164 179.671 177.584 -0.129 0.000 1.181 325 A CA 2.408 54.365 52.037 -0.133 0.000 0.623 325 A CB -1.300 17.636 19.000 -0.108 0.000 0.818 325 A HN 0.341 nan 8.150 nan 0.000 0.443 326 S N -2.707 112.886 115.700 -0.179 0.000 2.523 326 S HA 0.284 4.756 4.470 0.003 0.000 0.217 326 S C 0.637 175.145 174.600 -0.154 0.000 0.996 326 S CA 0.548 58.665 58.200 -0.138 0.000 0.921 326 S CB 0.080 63.208 63.200 -0.119 0.000 0.829 326 S HN 0.476 nan 8.310 nan 0.000 0.495 327 K N 1.248 121.493 120.400 -0.259 0.000 3.209 327 K HA -0.139 4.183 4.320 0.003 0.000 0.289 327 K C -0.345 176.171 176.600 -0.140 0.000 1.191 327 K CA 1.136 57.306 56.287 -0.194 0.000 0.851 327 K CB -2.376 30.119 32.500 -0.008 0.000 1.242 327 K HN 0.793 nan 8.250 nan 0.000 0.480 328 T N -2.766 111.605 114.554 -0.306 0.000 2.906 328 T HA 0.682 5.034 4.350 0.003 0.000 0.295 328 T C -0.166 174.437 174.700 -0.163 0.000 1.061 328 T CA -0.968 61.064 62.100 -0.113 0.000 1.000 328 T CB 1.140 69.995 68.868 -0.022 0.000 1.103 328 T HN 0.057 nan 8.240 nan 0.000 0.486 329 F N 1.255 121.275 119.950 0.117 0.000 2.412 329 F HA 0.355 4.884 4.527 0.003 0.000 0.348 329 F C 1.249 177.085 175.800 0.061 0.000 1.102 329 F CA -0.694 57.378 58.000 0.120 0.000 1.196 329 F CB 0.847 39.921 39.000 0.123 0.000 1.144 329 F HN 0.641 nan 8.300 nan 0.000 0.541 330 E N 2.166 122.510 120.200 0.240 0.000 2.324 330 E HA 0.099 4.450 4.350 0.003 0.000 0.271 330 E C -0.501 176.211 176.600 0.186 0.000 1.028 330 E CA -0.386 56.112 56.400 0.163 0.000 0.890 330 E CB 0.697 30.465 29.700 0.114 0.000 1.004 330 E HN 0.612 nan 8.360 nan 0.000 0.431 331 S N 3.387 119.169 115.700 0.138 0.000 2.558 331 S HA -0.107 4.365 4.470 0.003 0.000 0.288 331 S C -0.319 174.373 174.600 0.152 0.000 1.318 331 S CA -0.183 58.091 58.200 0.124 0.000 1.056 331 S CB 0.137 63.380 63.200 0.072 0.000 0.853 331 S HN 0.423 nan 8.310 nan 0.000 0.505 332 Y N 3.360 123.686 120.300 0.043 0.000 2.465 332 Y HA 0.243 4.795 4.550 0.002 0.000 0.331 332 Y C 0.438 176.360 175.900 0.037 0.000 1.102 332 Y CA 0.017 58.140 58.100 0.037 0.000 1.358 332 Y CB 0.233 38.711 38.460 0.030 0.000 1.213 332 Y HN 0.517 nan 8.280 nan 0.000 0.525 333 R N 4.505 124.619 120.500 -0.642 0.000 2.561 333 R HA 0.725 5.066 4.340 0.003 0.000 0.297 333 R C -1.820 174.055 176.300 -0.707 0.000 0.969 333 R CA -1.049 54.727 56.100 -0.540 0.000 0.879 333 R CB 2.366 32.531 30.300 -0.225 0.000 1.178 333 R HN 0.508 nan 8.270 nan 0.000 0.445 334 V N 4.660 124.268 119.914 -0.510 0.000 2.777 334 V HA 0.364 4.486 4.120 0.003 0.000 0.306 334 V C -0.965 175.065 176.094 -0.107 0.000 1.112 334 V CA -0.842 61.290 62.300 -0.280 0.000 0.917 334 V CB 2.254 33.952 31.823 -0.208 0.000 1.018 334 V HN 0.700 nan 8.190 nan 0.000 0.426 335 M N 5.178 124.741 119.600 -0.063 0.000 2.217 335 M HA 0.365 4.847 4.480 0.003 0.000 0.352 335 M C 0.287 176.607 176.300 0.034 0.000 1.376 335 M CA 0.420 55.703 55.300 -0.027 0.000 1.107 335 M CB 0.522 33.104 32.600 -0.030 0.000 1.723 335 M HN 0.887 nan 8.290 nan 0.000 0.461 336 T N 1.725 116.325 114.554 0.077 0.000 2.916 336 T HA 0.753 5.104 4.350 0.003 0.000 0.292 336 T C -0.598 174.200 174.700 0.162 0.000 1.055 336 T CA -0.997 61.199 62.100 0.160 0.000 1.009 336 T CB 2.318 71.363 68.868 0.295 0.000 1.118 336 T HN 0.621 nan 8.240 nan 0.000 0.497 337 Q N 0.728 120.645 119.800 0.195 0.000 2.372 337 Q HA 0.589 4.930 4.340 0.003 0.000 0.273 337 Q C -1.125 175.037 176.000 0.269 0.000 1.078 337 Q CA -1.143 54.773 55.803 0.189 0.000 0.806 337 Q CB 2.939 31.758 28.738 0.135 0.000 1.332 337 Q HN 0.627 nan 8.270 nan 0.000 0.435 338 V N 2.687 122.731 119.914 0.217 0.000 2.470 338 V HA 0.088 4.210 4.120 0.003 0.000 0.276 338 V C -0.137 176.116 176.094 0.265 0.000 1.040 338 V CA -0.109 62.331 62.300 0.233 0.000 1.008 338 V CB 0.010 31.964 31.823 0.219 0.000 0.990 338 V HN 0.663 nan 8.190 nan 0.000 0.477 339 H N 3.127 122.281 119.070 0.140 0.000 2.556 339 H HA 0.476 5.033 4.556 0.002 0.000 0.310 339 H C 0.036 175.432 175.328 0.112 0.000 1.057 339 H CA -0.136 55.992 56.048 0.133 0.000 1.264 339 H CB 1.848 31.657 29.762 0.079 0.000 1.404 339 H HN 0.667 nan 8.280 nan 0.000 0.462 340 T N 1.555 116.208 114.554 0.165 0.000 2.896 340 T HA 0.064 4.415 4.350 0.003 0.000 0.297 340 T C 0.655 175.346 174.700 -0.016 0.000 1.108 340 T CA -0.896 61.240 62.100 0.060 0.000 1.004 340 T CB 0.982 69.865 68.868 0.025 0.000 1.159 340 T HN 0.763 nan 8.240 nan 0.000 0.499 341 N N 1.155 119.850 118.700 -0.008 0.000 2.236 341 N HA 0.163 4.905 4.740 0.003 0.000 0.196 341 N C -0.405 175.071 175.510 -0.057 0.000 1.114 341 N CA -0.109 52.927 53.050 -0.023 0.000 0.859 341 N CB 0.397 38.898 38.487 0.023 0.000 0.982 341 N HN 0.393 nan 8.380 nan 0.000 0.493 342 D N 0.336 120.685 120.400 -0.084 0.000 2.456 342 D HA 0.406 5.047 4.640 0.003 0.000 0.287 342 D C -0.228 175.961 176.300 -0.186 0.000 1.186 342 D CA -0.416 53.525 54.000 -0.099 0.000 0.916 342 D CB 0.780 41.551 40.800 -0.048 0.000 1.029 342 D HN 0.262 nan 8.370 nan 0.000 0.498 343 A N 1.395 124.027 122.820 -0.313 0.000 2.337 343 A HA 0.067 4.389 4.320 0.003 0.000 0.227 343 A C 1.691 179.098 177.584 -0.295 0.000 1.259 343 A CA 0.426 52.082 52.037 -0.635 0.000 0.870 343 A CB -0.241 18.187 19.000 -0.952 0.000 0.927 343 A HN 0.393 nan 8.150 nan 0.000 0.497 344 T N -3.139 111.343 114.554 -0.121 0.000 3.037 344 T HA 0.150 4.502 4.350 0.003 0.000 0.251 344 T C 0.746 175.458 174.700 0.021 0.000 1.079 344 T CA -0.047 62.041 62.100 -0.021 0.000 1.067 344 T CB 0.056 68.915 68.868 -0.016 0.000 0.948 344 T HN 0.114 nan 8.240 nan 0.000 0.496 345 K N 3.273 123.680 120.400 0.012 0.000 2.237 345 K HA 0.223 4.545 4.320 0.003 0.000 0.270 345 K C 0.490 177.153 176.600 0.105 0.000 1.015 345 K CA -0.390 55.925 56.287 0.046 0.000 0.949 345 K CB 0.884 33.401 32.500 0.028 0.000 0.976 345 K HN 0.526 nan 8.250 nan 0.000 0.472 346 K N 0.475 120.938 120.400 0.106 0.000 2.382 346 K HA 0.120 4.442 4.320 0.003 0.000 0.275 346 K C -0.284 176.413 176.600 0.161 0.000 1.009 346 K CA -0.409 55.966 56.287 0.147 0.000 0.970 346 K CB 0.333 32.903 32.500 0.116 0.000 0.934 346 K HN 0.103 nan 8.250 nan 0.000 0.479 347 V N 4.516 124.569 119.914 0.231 0.000 2.370 347 V HA 0.263 4.385 4.120 0.003 0.000 0.279 347 V C 0.008 176.250 176.094 0.246 0.000 1.029 347 V CA -0.773 61.651 62.300 0.208 0.000 0.870 347 V CB 0.941 32.888 31.823 0.207 0.000 0.984 347 V HN 0.635 nan 8.190 nan 0.000 0.451 348 I N 5.914 126.573 120.570 0.148 0.000 2.328 348 I HA 0.379 4.551 4.170 0.003 0.000 0.287 348 I C -0.412 175.760 176.117 0.093 0.000 1.012 348 I CA -0.290 61.094 61.300 0.141 0.000 1.195 348 I CB 1.562 39.612 38.000 0.082 0.000 1.350 348 I HN 0.311 nan 8.210 nan 0.000 0.464 349 V N 7.011 127.020 119.914 0.158 0.000 2.417 349 V HA 0.598 4.720 4.120 0.003 0.000 0.291 349 V C -0.149 175.997 176.094 0.087 0.000 1.024 349 V CA -0.671 61.666 62.300 0.060 0.000 0.861 349 V CB 1.222 33.048 31.823 0.006 0.000 0.985 349 V HN 0.803 nan 8.190 nan 0.000 0.436 350 K N 4.208 124.622 120.400 0.025 0.000 2.522 350 K HA 0.826 5.147 4.320 0.003 0.000 0.275 350 K C -1.731 174.874 176.600 0.007 0.000 1.006 350 K CA -1.103 55.203 56.287 0.031 0.000 0.890 350 K CB 2.032 34.550 32.500 0.029 0.000 1.475 350 K HN 0.389 nan 8.250 nan 0.000 0.441 351 L N 1.522 122.755 121.223 0.015 0.000 2.289 351 L HA 0.481 4.823 4.340 0.003 0.000 0.285 351 L C 0.951 177.822 176.870 0.002 0.000 1.049 351 L CA -0.550 54.294 54.840 0.006 0.000 0.804 351 L CB 1.732 43.799 42.059 0.013 0.000 1.195 351 L HN 1.039 nan 8.230 nan 0.000 0.428 352 A N 2.323 125.141 122.820 -0.004 0.000 1.874 352 A HA 0.011 4.333 4.320 0.003 0.000 0.214 352 A C 0.528 178.111 177.584 -0.002 0.000 1.189 352 A CA 0.837 52.871 52.037 -0.005 0.000 0.615 352 A CB -0.150 18.845 19.000 -0.010 0.000 0.830 352 A HN 0.791 nan 8.150 nan 0.000 0.443 353 D N -1.545 118.854 120.400 -0.003 0.000 2.423 353 D HA 0.350 4.991 4.640 0.003 0.000 0.235 353 D C -1.172 175.129 176.300 0.000 0.000 1.011 353 D CA -0.448 53.552 54.000 -0.001 0.000 0.963 353 D CB 0.784 41.582 40.800 -0.002 0.000 1.349 353 D HN -0.094 nan 8.370 nan 0.000 0.508 354 T N 2.161 116.716 114.554 0.002 0.000 2.727 354 T HA 0.339 4.691 4.350 0.003 0.000 0.295 354 T C -2.237 172.462 174.700 -0.002 0.000 0.915 354 T CA -0.790 61.311 62.100 0.002 0.000 1.066 354 T CB 0.643 69.513 68.868 0.003 0.000 0.891 354 T HN 0.195 nan 8.240 nan 0.000 0.516 355 P HA 0.296 nan 4.420 nan 0.000 0.279 355 P C -0.643 176.647 177.300 -0.017 0.000 1.239 355 P CA -0.624 62.470 63.100 -0.010 0.000 0.789 355 P CB 0.689 32.381 31.700 -0.013 0.000 0.933 356 Q N 1.696 121.487 119.800 -0.014 0.000 2.397 356 Q HA 0.420 4.762 4.340 0.003 0.000 0.275 356 Q C -0.727 175.266 176.000 -0.012 0.000 1.090 356 Q CA -0.854 54.938 55.803 -0.018 0.000 0.809 356 Q CB 2.003 30.741 28.738 -0.000 0.000 1.362 356 Q HN 0.408 nan 8.270 nan 0.000 0.431 357 L N 2.249 123.451 121.223 -0.035 0.000 2.385 357 L HA 0.206 4.548 4.340 0.003 0.000 0.285 357 L C -0.103 176.866 176.870 0.165 0.000 1.125 357 L CA 0.094 54.947 54.840 0.021 0.000 0.890 357 L CB 0.259 42.263 42.059 -0.092 0.000 1.251 357 L HN 0.463 nan 8.230 nan 0.000 0.445 358 T N 1.170 115.825 114.554 0.169 0.000 2.817 358 T HA 0.071 4.423 4.350 0.003 0.000 0.293 358 T C -0.037 174.769 174.700 0.175 0.000 0.964 358 T CA -0.530 61.677 62.100 0.178 0.000 1.085 358 T CB 1.031 69.942 68.868 0.072 0.000 0.921 358 T HN 0.458 nan 8.240 nan 0.000 0.502 359 D N 1.673 122.128 120.400 0.091 0.000 2.525 359 D HA 0.018 4.660 4.640 0.003 0.000 0.235 359 D C 1.126 177.330 176.300 -0.160 0.000 1.137 359 D CA 0.031 53.855 54.000 -0.293 0.000 0.868 359 D CB 0.723 41.373 40.800 -0.250 0.000 1.180 359 D HN 0.191 nan 8.370 nan 0.000 0.465 360 V N 3.411 123.204 119.914 -0.201 0.000 2.453 360 V HA -0.119 4.003 4.120 0.003 0.000 0.247 360 V C 1.767 177.815 176.094 -0.078 0.000 1.048 360 V CA 1.214 63.448 62.300 -0.111 0.000 1.049 360 V CB -0.381 31.378 31.823 -0.107 0.000 0.672 360 V HN 0.578 nan 8.190 nan 0.000 0.457 361 L N -1.190 119.980 121.223 -0.088 0.000 2.642 361 L HA 0.332 4.674 4.340 0.003 0.000 0.233 361 L C 0.462 177.304 176.870 -0.047 0.000 1.077 361 L CA 0.512 55.316 54.840 -0.060 0.000 0.879 361 L CB 0.286 42.310 42.059 -0.059 0.000 1.151 361 L HN 0.271 nan 8.230 nan 0.000 0.495 362 N N -0.720 117.948 118.700 -0.055 0.000 2.372 362 N HA 0.158 4.899 4.740 0.003 0.000 0.285 362 N C -0.573 174.923 175.510 -0.024 0.000 1.008 362 N CA -0.056 52.974 53.050 -0.033 0.000 0.880 362 N CB 2.016 40.486 38.487 -0.028 0.000 1.239 362 N HN -0.261 nan 8.380 nan 0.000 0.484 363 S N 1.496 117.190 115.700 -0.010 0.000 3.812 363 S HA 0.224 4.695 4.470 0.003 0.000 0.195 363 S C 0.433 175.043 174.600 0.016 0.000 1.460 363 S CA -0.319 57.882 58.200 0.003 0.000 1.052 363 S CB -0.422 62.779 63.200 0.001 0.000 1.385 363 S HN 0.572 nan 8.310 nan 0.000 0.490 364 T N 0.359 114.929 114.554 0.026 0.000 3.400 364 T HA 0.218 4.570 4.350 0.003 0.000 0.228 364 T C 0.187 174.921 174.700 0.057 0.000 0.992 364 T CA -0.028 62.092 62.100 0.033 0.000 1.222 364 T CB -0.184 68.699 68.868 0.024 0.000 1.236 364 T HN 0.238 nan 8.240 nan 0.000 0.357 365 V N 3.281 123.245 119.914 0.084 0.000 2.470 365 V HA 0.328 4.449 4.120 0.003 0.000 0.276 365 V C -0.351 175.859 176.094 0.193 0.000 1.040 365 V CA 0.132 62.506 62.300 0.123 0.000 1.008 365 V CB 0.242 32.152 31.823 0.145 0.000 0.990 365 V HN 0.406 nan 8.190 nan 0.000 0.477 366 Q N 4.881 124.741 119.800 0.100 0.000 2.323 366 Q HA 0.582 4.924 4.340 0.003 0.000 0.271 366 Q C -1.044 174.932 176.000 -0.040 0.000 1.048 366 Q CA -0.518 55.322 55.803 0.061 0.000 0.792 366 Q CB 2.660 31.424 28.738 0.042 0.000 1.280 366 Q HN 0.712 nan 8.270 nan 0.000 0.441 367 M N 4.630 124.148 119.600 -0.136 0.000 2.208 367 M HA 0.336 4.817 4.480 0.003 0.000 0.352 367 M C -2.319 173.892 176.300 -0.149 0.000 1.137 367 M CA -1.769 53.410 55.300 -0.203 0.000 1.091 367 M CB 0.774 33.131 32.600 -0.404 0.000 1.309 367 M HN 0.182 nan 8.290 nan 0.000 0.408 368 P HA 0.285 nan 4.420 nan 0.000 0.274 368 P C -0.787 176.468 177.300 -0.076 0.000 1.246 368 P CA -0.074 62.988 63.100 -0.063 0.000 0.795 368 P CB 1.150 32.829 31.700 -0.035 0.000 1.006 369 I N 0.577 121.114 120.570 -0.055 0.000 2.406 369 I HA 0.172 4.343 4.170 0.003 0.000 0.290 369 I C 0.539 176.643 176.117 -0.021 0.000 0.999 369 I CA -0.461 60.805 61.300 -0.056 0.000 1.124 369 I CB 1.535 39.502 38.000 -0.054 0.000 1.289 369 I HN 0.162 nan 8.210 nan 0.000 0.441 370 S N 4.842 120.534 115.700 -0.014 0.000 2.523 370 S HA 0.479 4.951 4.470 0.003 0.000 0.275 370 S C -0.260 174.361 174.600 0.036 0.000 1.281 370 S CA -0.504 57.706 58.200 0.015 0.000 1.050 370 S CB 0.907 64.119 63.200 0.020 0.000 0.937 370 S HN 0.310 nan 8.310 nan 0.000 0.492 371 V N 3.214 123.161 119.914 0.054 0.000 2.487 371 V HA 0.599 4.721 4.120 0.003 0.000 0.298 371 V C 0.016 176.176 176.094 0.111 0.000 1.028 371 V CA -0.650 61.700 62.300 0.084 0.000 0.860 371 V CB 1.828 33.698 31.823 0.078 0.000 0.991 371 V HN 0.759 nan 8.190 nan 0.000 0.427 372 S N 3.712 119.492 115.700 0.132 0.000 2.532 372 S HA 0.802 5.274 4.470 0.003 0.000 0.301 372 S C -1.781 172.971 174.600 0.252 0.000 1.083 372 S CA -0.464 57.833 58.200 0.161 0.000 1.025 372 S CB 1.381 64.641 63.200 0.098 0.000 1.056 372 S HN 0.722 nan 8.310 nan 0.000 0.494 373 W N 2.828 124.168 121.300 0.065 0.000 3.129 373 W HA 0.540 5.201 4.660 0.002 0.000 0.333 373 W C 0.555 177.099 176.519 0.043 0.000 1.141 373 W CA 0.181 57.532 57.345 0.009 0.000 1.224 373 W CB 1.167 30.595 29.460 -0.054 0.000 1.393 373 W HN 1.190 nan 8.180 nan 0.000 0.499 374 G N 2.877 111.124 108.800 -0.923 0.000 2.203 374 G HA2 0.104 4.066 3.960 0.003 0.000 0.263 374 G HA3 0.104 4.066 3.960 0.003 0.000 0.263 374 G C 0.968 175.740 174.900 -0.213 0.000 1.012 374 G CA 1.174 45.759 45.100 -0.858 0.000 0.749 374 G HN 2.248 nan 8.290 nan 0.000 0.512 375 G N -2.207 106.525 108.800 -0.113 0.000 2.160 375 G HA2 -0.057 3.904 3.960 0.003 0.000 0.244 375 G HA3 -0.057 3.904 3.960 0.003 0.000 0.244 375 G C -0.117 174.814 174.900 0.051 0.000 1.022 375 G CA 0.887 45.972 45.100 -0.024 0.000 0.741 375 G HN 1.298 nan 8.290 nan 0.000 0.508 376 Q N -0.522 119.360 119.800 0.137 0.000 2.289 376 Q HA 0.487 4.829 4.340 0.003 0.000 0.270 376 Q C 0.074 176.184 176.000 0.185 0.000 1.038 376 Q CA -0.670 55.227 55.803 0.155 0.000 0.812 376 Q CB 2.589 31.442 28.738 0.193 0.000 1.300 376 Q HN 0.339 nan 8.270 nan 0.000 0.427 377 V N 3.001 122.982 119.914 0.112 0.000 2.637 377 V HA 0.253 4.374 4.120 0.003 0.000 0.296 377 V C 0.506 176.673 176.094 0.123 0.000 1.046 377 V CA -0.255 62.108 62.300 0.105 0.000 1.066 377 V CB 0.261 32.120 31.823 0.061 0.000 0.968 377 V HN 0.555 nan 8.190 nan 0.000 0.483 378 L N 4.825 126.125 121.223 0.128 0.000 2.309 378 L HA 0.619 4.960 4.340 0.003 0.000 0.282 378 L C 0.481 177.396 176.870 0.075 0.000 1.036 378 L CA 0.116 55.029 54.840 0.122 0.000 0.806 378 L CB 1.843 43.986 42.059 0.139 0.000 1.220 378 L HN 0.934 nan 8.230 nan 0.000 0.429 379 S N -0.354 115.383 115.700 0.063 0.000 2.806 379 S HA 0.250 4.721 4.470 0.003 0.000 0.315 379 S C 0.604 175.225 174.600 0.036 0.000 1.127 379 S CA -0.292 57.932 58.200 0.042 0.000 0.918 379 S CB 1.531 64.750 63.200 0.032 0.000 1.240 379 S HN 0.535 nan 8.310 nan 0.000 0.552 380 T N 0.965 115.533 114.554 0.025 0.000 3.072 380 T HA 0.140 4.491 4.350 0.003 0.000 0.266 380 T C 0.285 174.997 174.700 0.020 0.000 1.127 380 T CA 1.055 63.166 62.100 0.019 0.000 1.107 380 T CB -0.952 67.924 68.868 0.013 0.000 0.910 380 T HN 0.768 nan 8.240 nan 0.000 0.513 381 T N 2.119 116.687 114.554 0.023 0.000 2.795 381 T HA 0.739 5.090 4.350 0.003 0.000 0.282 381 T C -0.157 174.562 174.700 0.031 0.000 0.980 381 T CA -0.815 61.299 62.100 0.022 0.000 1.012 381 T CB 1.607 70.485 68.868 0.016 0.000 0.936 381 T HN 0.242 nan 8.240 nan 0.000 0.457 382 A N 3.490 126.330 122.820 0.034 0.000 2.340 382 A HA 0.517 4.838 4.320 0.003 0.000 0.268 382 A C 0.292 177.904 177.584 0.047 0.000 1.100 382 A CA -0.668 51.400 52.037 0.052 0.000 0.803 382 A CB 0.383 19.414 19.000 0.051 0.000 1.043 382 A HN 0.753 nan 8.150 nan 0.000 0.488 383 K N 1.632 122.078 120.400 0.077 0.000 2.130 383 K HA 0.295 4.616 4.320 0.003 0.000 0.268 383 K C -0.635 175.982 176.600 0.028 0.000 0.983 383 K CA -0.309 55.983 56.287 0.009 0.000 0.893 383 K CB 1.487 33.969 32.500 -0.030 0.000 1.066 383 K HN 0.750 nan 8.250 nan 0.000 0.450 384 E N 2.491 122.643 120.200 -0.080 0.000 2.174 384 E HA 0.191 4.543 4.350 0.003 0.000 0.282 384 E C -1.001 175.522 176.600 -0.128 0.000 0.992 384 E CA -0.348 56.048 56.400 -0.007 0.000 0.803 384 E CB 0.732 30.427 29.700 -0.008 0.000 1.090 384 E HN 0.262 nan 8.360 nan 0.000 0.396 385 F N 2.755 122.776 119.950 0.118 0.000 2.347 385 F HA 0.146 4.674 4.527 0.002 0.000 0.366 385 F C 0.801 176.670 175.800 0.115 0.000 1.107 385 F CA -0.818 57.263 58.000 0.134 0.000 1.058 385 F CB 0.967 40.109 39.000 0.236 0.000 1.236 385 F HN 0.188 nan 8.300 nan 0.000 0.456 386 E N 1.804 122.122 120.200 0.196 0.000 2.392 386 E HA 0.094 4.445 4.350 0.003 0.000 0.264 386 E C 0.926 177.642 176.600 0.194 0.000 1.024 386 E CA 0.135 56.628 56.400 0.155 0.000 0.903 386 E CB 1.169 30.921 29.700 0.086 0.000 0.963 386 E HN 0.742 nan 8.360 nan 0.000 0.432 387 A N 3.496 126.436 122.820 0.200 0.000 1.908 387 A HA -0.201 4.121 4.320 0.003 0.000 0.218 387 A C 2.142 179.866 177.584 0.233 0.000 1.181 387 A CA 2.069 54.275 52.037 0.281 0.000 0.627 387 A CB -0.514 18.631 19.000 0.243 0.000 0.818 387 A HN 0.683 nan 8.150 nan 0.000 0.445 388 A N -0.120 122.789 122.820 0.147 0.000 1.917 388 A HA 0.067 4.388 4.320 0.003 0.000 0.219 388 A C 2.466 180.091 177.584 0.068 0.000 1.182 388 A CA 2.325 54.423 52.037 0.100 0.000 0.633 388 A CB -0.975 18.066 19.000 0.068 0.000 0.819 388 A HN 1.147 nan 8.150 nan 0.000 0.448 389 A N -0.732 122.131 122.820 0.072 0.000 2.014 389 A HA 0.150 4.471 4.320 0.003 0.000 0.218 389 A C 2.020 179.611 177.584 0.011 0.000 1.163 389 A CA 1.102 53.169 52.037 0.050 0.000 0.652 389 A CB -0.436 18.612 19.000 0.080 0.000 0.808 389 A HN 0.471 nan 8.150 nan 0.000 0.449 390 L N -0.961 120.252 121.223 -0.017 0.000 2.291 390 L HA 0.073 4.415 4.340 0.003 0.000 0.214 390 L C 1.533 178.220 176.870 -0.306 0.000 1.120 390 L CA 0.590 55.305 54.840 -0.207 0.000 0.799 390 L CB -0.695 41.157 42.059 -0.346 0.000 0.925 390 L HN 0.572 nan 8.230 nan 0.000 0.446 391 G N -0.451 108.250 108.800 -0.165 0.000 2.353 391 G HA2 -0.305 3.656 3.960 0.003 0.000 0.294 391 G HA3 -0.305 3.656 3.960 0.003 0.000 0.294 391 G C 0.168 175.011 174.900 -0.094 0.000 1.077 391 G CA 0.120 45.166 45.100 -0.089 0.000 1.098 391 G HN 0.338 nan 8.290 nan 0.000 0.511 392 Y N 0.587 120.892 120.300 0.007 0.000 2.293 392 Y HA -0.112 4.440 4.550 0.003 0.000 0.291 392 Y C 2.965 178.860 175.900 -0.008 0.000 1.137 392 Y CA 1.883 59.981 58.100 -0.003 0.000 1.202 392 Y CB 0.060 38.523 38.460 0.006 0.000 0.990 392 Y HN 0.663 nan 8.280 nan 0.000 0.537 393 S N -0.303 115.491 115.700 0.156 0.000 2.395 393 S HA -0.100 4.372 4.470 0.003 0.000 0.225 393 S C 2.223 176.850 174.600 0.046 0.000 1.027 393 S CA 0.547 58.799 58.200 0.085 0.000 0.965 393 S CB -0.674 62.568 63.200 0.070 0.000 0.812 393 S HN 0.314 nan 8.310 nan 0.000 0.482 394 A N 1.208 124.045 122.820 0.028 0.000 1.978 394 A HA 0.056 4.377 4.320 0.003 0.000 0.220 394 A C 2.116 179.698 177.584 -0.003 0.000 1.170 394 A CA 1.690 53.730 52.037 0.004 0.000 0.636 394 A CB -0.786 18.205 19.000 -0.015 0.000 0.810 394 A HN 0.527 nan 8.150 nan 0.000 0.448 395 S N -2.535 113.163 115.700 -0.004 0.000 3.757 395 S HA 0.531 5.003 4.470 0.003 0.000 0.190 395 S C 1.460 176.063 174.600 0.005 0.000 0.948 395 S CA 0.171 58.367 58.200 -0.008 0.000 1.592 395 S CB 0.076 63.261 63.200 -0.025 0.000 0.656 395 S HN 0.592 nan 8.310 nan 0.000 0.640 396 G N 0.516 109.319 108.800 0.006 0.000 2.443 396 G HA2 0.344 4.305 3.960 0.003 0.000 0.188 396 G HA3 0.344 4.305 3.960 0.003 0.000 0.188 396 G C -0.380 174.528 174.900 0.013 0.000 1.654 396 G CA -0.072 45.033 45.100 0.008 0.000 0.685 396 G HN 0.502 nan 8.290 nan 0.000 0.694 397 V N 2.039 121.958 119.914 0.008 0.000 2.614 397 V HA 0.219 4.340 4.120 0.003 0.000 0.291 397 V C 0.339 176.445 176.094 0.019 0.000 1.049 397 V CA -0.754 61.553 62.300 0.012 0.000 1.038 397 V CB 1.021 32.848 31.823 0.008 0.000 0.980 397 V HN 0.472 nan 8.190 nan 0.000 0.481 398 N N 2.948 121.664 118.700 0.026 0.000 2.458 398 N HA 0.328 5.070 4.740 0.003 0.000 0.258 398 N C 1.079 176.603 175.510 0.022 0.000 1.219 398 N CA 1.416 54.484 53.050 0.030 0.000 0.902 398 N CB 0.597 39.097 38.487 0.021 0.000 1.076 398 N HN 1.127 nan 8.380 nan 0.000 0.455 399 G N 1.293 110.107 108.800 0.024 0.000 2.153 399 G HA2 -0.213 3.748 3.960 0.003 0.000 0.252 399 G HA3 -0.213 3.748 3.960 0.003 0.000 0.252 399 G C -0.509 174.448 174.900 0.093 0.000 0.994 399 G CA 0.434 45.519 45.100 -0.026 0.000 0.698 399 G HN 0.553 nan 8.290 nan 0.000 0.521 400 V N 1.470 121.462 119.914 0.130 0.000 2.407 400 V HA 0.651 4.772 4.120 0.003 0.000 0.291 400 V C 0.891 177.013 176.094 0.046 0.000 1.018 400 V CA -0.364 61.897 62.300 -0.067 0.000 0.842 400 V CB 1.540 33.144 31.823 -0.365 0.000 0.996 400 V HN 0.963 nan 8.190 nan 0.000 0.426 401 S N 3.938 119.580 115.700 -0.097 0.000 2.576 401 S HA 0.253 4.725 4.470 0.003 0.000 0.272 401 S C 0.590 175.068 174.600 -0.203 0.000 1.352 401 S CA 0.057 58.001 58.200 -0.427 0.000 1.021 401 S CB 0.915 63.798 63.200 -0.528 0.000 0.887 401 S HN 1.301 nan 8.310 nan 0.000 0.542 402 S N 2.524 118.104 115.700 -0.201 0.000 2.576 402 S HA 0.203 4.675 4.470 0.003 0.000 0.272 402 S C 0.220 174.741 174.600 -0.131 0.000 1.352 402 S CA -0.613 57.509 58.200 -0.130 0.000 1.021 402 S CB -0.138 62.993 63.200 -0.116 0.000 0.887 402 S HN 0.804 nan 8.310 nan 0.000 0.542 403 S N 2.737 118.379 115.700 -0.096 0.000 2.544 403 S HA 0.104 4.575 4.470 0.003 0.000 0.290 403 S C -0.073 174.429 174.600 -0.164 0.000 1.276 403 S CA -0.225 57.921 58.200 -0.089 0.000 1.075 403 S CB -0.169 62.993 63.200 -0.064 0.000 0.849 403 S HN 0.637 nan 8.310 nan 0.000 0.494 404 Q N 2.307 121.988 119.800 -0.199 0.000 2.333 404 Q HA 0.304 4.645 4.340 0.003 0.000 0.267 404 Q C -0.320 175.481 176.000 -0.331 0.000 1.012 404 Q CA -0.460 55.087 55.803 -0.428 0.000 0.824 404 Q CB 1.742 29.947 28.738 -0.888 0.000 1.290 404 Q HN 0.688 nan 8.270 nan 0.000 0.449 405 E N 2.246 122.245 120.200 -0.335 0.000 2.290 405 E HA 0.161 4.512 4.350 0.003 0.000 0.277 405 E C -0.901 175.609 176.600 -0.151 0.000 1.035 405 E CA -0.410 55.872 56.400 -0.197 0.000 0.873 405 E CB 0.607 30.213 29.700 -0.157 0.000 1.029 405 E HN 0.292 nan 8.360 nan 0.000 0.419 406 L N 5.847 127.080 121.223 0.017 0.000 2.264 406 L HA 0.303 4.645 4.340 0.003 0.000 0.289 406 L C -1.379 175.496 176.870 0.008 0.000 1.044 406 L CA -0.451 54.475 54.840 0.145 0.000 0.807 406 L CB 1.346 43.567 42.059 0.270 0.000 1.192 406 L HN 0.250 nan 8.230 nan 0.000 0.425 407 V N 7.101 127.044 119.914 0.049 0.000 2.378 407 V HA 0.456 4.577 4.120 0.003 0.000 0.288 407 V C -0.044 176.103 176.094 0.089 0.000 1.016 407 V CA -0.374 61.940 62.300 0.022 0.000 0.840 407 V CB 1.376 33.205 31.823 0.010 0.000 0.994 407 V HN 0.609 nan 8.190 nan 0.000 0.431 408 I N 4.752 125.400 120.570 0.131 0.000 2.390 408 I HA 0.452 4.623 4.170 0.003 0.000 0.283 408 I C -0.036 176.145 176.117 0.107 0.000 1.016 408 I CA -0.014 61.371 61.300 0.142 0.000 1.151 408 I CB 1.690 39.816 38.000 0.209 0.000 1.293 408 I HN 0.666 nan 8.210 nan 0.000 0.458 409 S N 4.647 120.382 115.700 0.057 0.000 2.552 409 S HA 0.817 5.289 4.470 0.003 0.000 0.314 409 S C -0.312 174.272 174.600 -0.027 0.000 1.099 409 S CA -0.812 57.408 58.200 0.034 0.000 1.070 409 S CB 1.900 65.134 63.200 0.058 0.000 0.998 409 S HN 0.611 nan 8.310 nan 0.000 0.474 410 A N 2.570 125.310 122.820 -0.133 0.000 2.301 410 A HA 0.836 5.157 4.320 0.003 0.000 0.298 410 A C 0.205 177.689 177.584 -0.167 0.000 1.185 410 A CA -0.630 51.259 52.037 -0.245 0.000 0.830 410 A CB 0.365 19.072 19.000 -0.487 0.000 1.112 410 A HN 1.712 nan 8.150 nan 0.000 0.508 411 A N 4.720 127.521 122.820 -0.031 0.000 2.599 411 A HA 0.642 4.963 4.320 0.003 0.000 0.281 411 A C -1.331 176.295 177.584 0.069 0.000 1.137 411 A CA -1.048 51.073 52.037 0.140 0.000 0.767 411 A CB 0.240 19.351 19.000 0.185 0.000 1.266 411 A HN 0.641 nan 8.150 nan 0.000 0.420 412 P HA -0.221 nan 4.420 nan 0.000 0.217 412 P C 0.701 177.989 177.300 -0.020 0.000 0.848 412 P CA 1.589 64.670 63.100 -0.031 0.000 1.049 412 P CB 0.419 32.103 31.700 -0.027 0.000 0.690 413 K N -2.610 117.789 120.400 -0.001 0.000 2.834 413 K HA 0.143 4.465 4.320 0.003 0.000 0.226 413 K C 0.496 177.102 176.600 0.011 0.000 1.764 413 K CA 0.679 56.966 56.287 -0.001 0.000 1.093 413 K CB 0.109 32.605 32.500 -0.006 0.000 2.090 413 K HN 0.196 nan 8.250 nan 0.000 0.450 414 T N 1.550 116.112 114.554 0.014 0.000 2.907 414 T HA 0.664 5.016 4.350 0.003 0.000 0.284 414 T C -0.281 174.434 174.700 0.025 0.000 1.004 414 T CA -0.643 61.468 62.100 0.018 0.000 1.063 414 T CB 1.843 70.721 68.868 0.016 0.000 0.992 414 T HN 0.296 nan 8.240 nan 0.000 0.483 415 A N 0.752 123.587 122.820 0.025 0.000 2.337 415 A HA 0.803 5.124 4.320 0.003 0.000 0.331 415 A C 1.186 178.787 177.584 0.028 0.000 1.137 415 A CA -0.193 51.862 52.037 0.030 0.000 0.807 415 A CB 0.392 19.409 19.000 0.027 0.000 1.250 415 A HN 1.670 nan 8.150 nan 0.000 0.468 416 G N 0.447 109.267 108.800 0.032 0.000 2.143 416 G HA2 -0.100 3.862 3.960 0.003 0.000 0.249 416 G HA3 -0.100 3.862 3.960 0.003 0.000 0.249 416 G C 0.304 175.219 174.900 0.025 0.000 0.981 416 G CA 0.963 46.079 45.100 0.026 0.000 0.665 416 G HN 1.964 nan 8.290 nan 0.000 0.528 417 T N -1.964 112.608 114.554 0.030 0.000 2.916 417 T HA 0.849 5.201 4.350 0.003 0.000 0.292 417 T C 0.479 175.205 174.700 0.044 0.000 1.064 417 T CA 0.121 62.240 62.100 0.031 0.000 1.011 417 T CB 1.848 70.732 68.868 0.026 0.000 1.152 417 T HN 1.771 nan 8.240 nan 0.000 0.510 418 A N 2.570 125.419 122.820 0.048 0.000 2.587 418 A HA 0.441 4.763 4.320 0.003 0.000 0.233 418 A C -1.557 176.059 177.584 0.052 0.000 1.049 418 A CA -0.655 51.423 52.037 0.068 0.000 0.754 418 A CB -1.094 17.948 19.000 0.070 0.000 0.977 418 A HN 0.753 nan 8.150 nan 0.000 0.509 419 P HA 0.218 nan 4.420 nan 0.000 0.272 419 P C -0.098 177.190 177.300 -0.020 0.000 1.230 419 P CA -0.161 62.941 63.100 0.003 0.000 0.788 419 P CB 0.154 31.838 31.700 -0.026 0.000 0.949 420 T N 0.303 114.858 114.554 0.002 0.000 2.918 420 T HA 0.385 4.737 4.350 0.003 0.000 0.302 420 T C 0.582 175.304 174.700 0.037 0.000 1.045 420 T CA -0.322 61.796 62.100 0.030 0.000 1.114 420 T CB 0.374 69.283 68.868 0.068 0.000 0.965 420 T HN 0.564 nan 8.240 nan 0.000 0.540 421 A N 1.427 124.266 122.820 0.032 0.000 2.425 421 A HA 0.686 5.007 4.320 0.003 0.000 0.242 421 A C 0.876 178.523 177.584 0.105 0.000 1.077 421 A CA 0.259 52.314 52.037 0.030 0.000 0.781 421 A CB -0.380 18.625 19.000 0.008 0.000 1.020 421 A HN 1.504 nan 8.150 nan 0.000 0.494 422 G N 0.730 109.591 108.800 0.101 0.000 2.345 422 G HA2 0.302 4.263 3.960 0.003 0.000 0.310 422 G HA3 0.302 4.263 3.960 0.003 0.000 0.310 422 G C -1.372 173.533 174.900 0.008 0.000 1.476 422 G CA -0.988 44.114 45.100 0.003 0.000 0.978 422 G HN 0.840 nan 8.290 nan 0.000 0.656 423 N N -0.430 118.160 118.700 -0.183 0.000 2.479 423 N HA 0.738 5.480 4.740 0.003 0.000 0.285 423 N C -1.141 174.150 175.510 -0.364 0.000 1.075 423 N CA 0.074 53.051 53.050 -0.122 0.000 0.967 423 N CB 0.884 39.319 38.487 -0.086 0.000 1.137 423 N HN 0.471 nan 8.380 nan 0.000 0.472 424 Y N -0.416 119.886 120.300 0.003 0.000 2.553 424 Y HA 0.618 5.170 4.550 0.003 0.000 0.347 424 Y C 0.032 175.921 175.900 -0.018 0.000 1.019 424 Y CA -0.695 57.399 58.100 -0.009 0.000 1.032 424 Y CB 2.276 40.728 38.460 -0.013 0.000 1.284 424 Y HN 0.397 nan 8.280 nan 0.000 0.466 425 S N 0.404 116.184 115.700 0.134 0.000 2.579 425 S HA 0.921 5.393 4.470 0.003 0.000 0.272 425 S C -0.746 173.882 174.600 0.046 0.000 1.141 425 S CA 0.179 58.414 58.200 0.059 0.000 0.843 425 S CB 1.813 65.024 63.200 0.019 0.000 1.122 425 S HN 1.308 nan 8.310 nan 0.000 0.468 426 G N 0.232 109.040 108.800 0.014 0.000 2.321 426 G HA2 0.504 4.465 3.960 0.003 0.000 0.296 426 G HA3 0.504 4.465 3.960 0.003 0.000 0.296 426 G C -1.581 173.312 174.900 -0.013 0.000 1.287 426 G CA 0.142 45.244 45.100 0.003 0.000 0.846 426 G HN 1.721 nan 8.290 nan 0.000 0.508 427 V N -2.135 117.770 119.914 -0.014 0.000 2.569 427 V HA 0.770 4.891 4.120 0.003 0.000 0.301 427 V C -0.359 175.725 176.094 -0.017 0.000 1.044 427 V CA -1.037 61.252 62.300 -0.018 0.000 0.874 427 V CB 1.276 33.090 31.823 -0.015 0.000 1.002 427 V HN 0.829 nan 8.190 nan 0.000 0.424 428 V N 3.933 123.836 119.914 -0.019 0.000 2.385 428 V HA 0.388 4.509 4.120 0.003 0.000 0.269 428 V C 0.630 176.715 176.094 -0.014 0.000 1.043 428 V CA 0.214 62.507 62.300 -0.012 0.000 0.906 428 V CB 1.404 33.225 31.823 -0.004 0.000 0.995 428 V HN 1.012 nan 8.190 nan 0.000 0.467 429 S N 6.421 122.114 115.700 -0.012 0.000 2.422 429 S HA 0.561 5.033 4.470 0.003 0.000 0.298 429 S C -0.459 174.129 174.600 -0.020 0.000 1.118 429 S CA -0.365 57.825 58.200 -0.017 0.000 1.083 429 S CB 0.870 64.062 63.200 -0.014 0.000 0.971 429 S HN 0.494 nan 8.310 nan 0.000 0.478 430 L N 4.874 126.077 121.223 -0.034 0.000 2.329 430 L HA 0.686 5.028 4.340 0.003 0.000 0.279 430 L C -0.931 175.897 176.870 -0.071 0.000 1.014 430 L CA -0.377 54.430 54.840 -0.055 0.000 0.814 430 L CB 1.674 43.687 42.059 -0.076 0.000 1.257 430 L HN 0.427 nan 8.230 nan 0.000 0.424 431 V N 5.844 125.711 119.914 -0.077 0.000 2.525 431 V HA 0.519 4.641 4.120 0.003 0.000 0.299 431 V C -0.308 175.728 176.094 -0.098 0.000 1.034 431 V CA -0.483 61.775 62.300 -0.070 0.000 0.863 431 V CB 1.801 33.602 31.823 -0.036 0.000 0.999 431 V HN 0.727 nan 8.190 nan 0.000 0.423 432 M N 3.562 123.095 119.600 -0.112 0.000 2.311 432 M HA 0.542 5.024 4.480 0.003 0.000 0.325 432 M C -0.706 175.561 176.300 -0.055 0.000 1.061 432 M CA -0.281 54.945 55.300 -0.122 0.000 0.957 432 M CB 2.422 34.900 32.600 -0.204 0.000 1.646 432 M HN 0.550 nan 8.290 nan 0.000 0.434 433 T N 3.759 118.300 114.554 -0.021 0.000 2.841 433 T HA 0.489 4.841 4.350 0.003 0.000 0.285 433 T C -0.405 174.312 174.700 0.029 0.000 0.991 433 T CA -0.595 61.508 62.100 0.006 0.000 0.966 433 T CB 1.369 70.246 68.868 0.013 0.000 0.962 433 T HN 0.522 nan 8.240 nan 0.000 0.438 434 L N 3.245 124.485 121.223 0.029 0.000 2.369 434 L HA 0.421 4.763 4.340 0.003 0.000 0.279 434 L C 1.232 178.124 176.870 0.036 0.000 1.108 434 L CA -0.272 54.593 54.840 0.041 0.000 0.852 434 L CB 0.339 42.416 42.059 0.030 0.000 1.169 434 L HN 0.767 nan 8.230 nan 0.000 0.452 435 G N 1.460 110.289 108.800 0.048 0.000 2.503 435 G HA2 0.356 4.318 3.960 0.003 0.000 0.257 435 G HA3 0.356 4.318 3.960 0.003 0.000 0.257 435 G C 0.808 175.724 174.900 0.026 0.000 1.214 435 G CA 0.346 45.470 45.100 0.041 0.000 0.839 435 G HN 0.960 nan 8.290 nan 0.000 0.559 436 S N 0.744 116.456 115.700 0.019 0.000 1.797 436 S HA -0.315 4.156 4.470 0.003 0.000 0.222 436 S C 0.474 175.077 174.600 0.005 0.000 0.922 436 S CA 1.814 60.019 58.200 0.009 0.000 1.575 436 S CB -2.079 61.123 63.200 0.004 0.000 2.104 436 S HN 0.675 nan 8.310 nan 0.000 0.544 437 D N 3.056 123.459 120.400 0.005 0.000 2.406 437 D HA 0.264 4.905 4.640 0.003 0.000 0.234 437 D C 0.463 176.767 176.300 0.007 0.000 1.196 437 D CA 0.320 54.322 54.000 0.003 0.000 0.881 437 D CB -0.145 40.658 40.800 0.005 0.000 1.205 437 D HN 0.626 nan 8.370 nan 0.000 0.453 438 N N 1.135 119.839 118.700 0.007 0.000 3.170 438 N HA 0.100 4.842 4.740 0.003 0.000 0.305 438 N C -0.917 174.599 175.510 0.009 0.000 1.499 438 N CA -0.253 52.801 53.050 0.007 0.000 1.110 438 N CB 0.134 38.625 38.487 0.006 0.000 1.390 438 N HN 0.029 nan 8.380 nan 0.000 0.508 439 K N 1.314 121.719 120.400 0.010 0.000 2.565 439 K HA 0.265 4.586 4.320 0.003 0.000 0.249 439 K C -1.477 175.126 176.600 0.005 0.000 0.958 439 K CA -0.472 55.821 56.287 0.010 0.000 0.806 439 K CB 1.736 34.245 32.500 0.014 0.000 1.194 439 K HN 0.171 nan 8.250 nan 0.000 0.434 440 Q N 2.386 122.186 119.800 0.000 0.000 2.337 440 Q HA 0.617 4.959 4.340 0.003 0.000 0.270 440 Q C -1.701 174.290 176.000 -0.015 0.000 1.043 440 Q CA -0.867 54.931 55.803 -0.009 0.000 0.794 440 Q CB 2.141 30.874 28.738 -0.008 0.000 1.281 440 Q HN 0.413 nan 8.270 nan 0.000 0.446 441 V N 3.944 123.840 119.914 -0.029 0.000 2.384 441 V HA 0.413 4.535 4.120 0.003 0.000 0.287 441 V C -0.957 175.107 176.094 -0.051 0.000 1.020 441 V CA -0.349 61.928 62.300 -0.038 0.000 0.850 441 V CB 1.730 33.529 31.823 -0.041 0.000 0.987 441 V HN 0.879 nan 8.190 nan 0.000 0.436 442 E N 4.953 125.129 120.200 -0.040 0.000 2.175 442 E HA 0.501 4.852 4.350 0.003 0.000 0.278 442 E C -0.976 175.598 176.600 -0.043 0.000 0.969 442 E CA -0.691 55.684 56.400 -0.042 0.000 0.796 442 E CB 1.288 30.971 29.700 -0.029 0.000 1.104 442 E HN 0.572 nan 8.360 nan 0.000 0.395 443 K N 3.060 123.431 120.400 -0.049 0.000 2.579 443 K HA 0.307 4.629 4.320 0.003 0.000 0.250 443 K C -1.233 175.347 176.600 -0.033 0.000 0.952 443 K CA -0.569 55.693 56.287 -0.042 0.000 0.857 443 K CB 1.003 33.473 32.500 -0.051 0.000 1.123 443 K HN 0.393 nan 8.250 nan 0.000 0.433 444 N N 4.304 122.988 118.700 -0.027 0.000 2.426 444 N HA 0.314 5.055 4.740 0.003 0.000 0.257 444 N C -0.833 174.661 175.510 -0.027 0.000 1.002 444 N CA -0.211 52.825 53.050 -0.025 0.000 0.942 444 N CB 1.130 39.604 38.487 -0.022 0.000 1.112 444 N HN 0.405 nan 8.380 nan 0.000 0.499 445 I N 1.594 122.147 120.570 -0.029 0.000 2.382 445 I HA 0.125 4.297 4.170 0.003 0.000 0.286 445 I C 0.336 176.423 176.117 -0.051 0.000 1.002 445 I CA -0.477 60.796 61.300 -0.045 0.000 1.135 445 I CB 1.458 39.432 38.000 -0.044 0.000 1.288 445 I HN 0.177 nan 8.210 nan 0.000 0.448 446 T N 5.945 120.466 114.554 -0.056 0.000 2.752 446 T HA 0.253 4.604 4.350 0.003 0.000 0.295 446 T C 0.180 174.840 174.700 -0.067 0.000 0.923 446 T CA -0.314 61.756 62.100 -0.049 0.000 1.112 446 T CB 0.403 69.247 68.868 -0.040 0.000 0.884 446 T HN 0.193 nan 8.240 nan 0.000 0.525 447 V N 5.330 125.210 119.914 -0.056 0.000 2.407 447 V HA 0.499 4.621 4.120 0.003 0.000 0.278 447 V C 0.687 176.761 176.094 -0.033 0.000 1.037 447 V CA -0.809 61.453 62.300 -0.063 0.000 0.900 447 V CB 1.149 32.931 31.823 -0.069 0.000 0.983 447 V HN 1.051 nan 8.190 nan 0.000 0.459 448 T N 1.828 116.368 114.554 -0.024 0.000 2.887 448 T HA 0.917 5.269 4.350 0.003 0.000 0.288 448 T C -0.402 174.323 174.700 0.043 0.000 1.021 448 T CA -0.649 61.461 62.100 0.017 0.000 1.000 448 T CB 2.189 71.067 68.868 0.017 0.000 1.034 448 T HN 1.088 nan 8.240 nan 0.000 0.467 449 A N 1.072 123.953 122.820 0.102 0.000 2.572 449 A HA 0.830 5.152 4.320 0.003 0.000 0.295 449 A C -0.635 177.090 177.584 0.235 0.000 1.072 449 A CA -0.876 51.268 52.037 0.178 0.000 0.691 449 A CB 1.900 20.977 19.000 0.129 0.000 1.291 449 A HN 0.754 nan 8.150 nan 0.000 0.404 450 S N 0.001 115.849 115.700 0.247 0.000 2.594 450 S HA 0.585 5.057 4.470 0.003 0.000 0.296 450 S C -1.002 173.662 174.600 0.107 0.000 1.124 450 S CA -0.357 57.949 58.200 0.176 0.000 1.011 450 S CB 1.450 64.721 63.200 0.117 0.000 1.016 450 S HN 0.789 nan 8.310 nan 0.000 0.485 451 V N 4.044 123.973 119.914 0.025 0.000 2.370 451 V HA 0.459 4.581 4.120 0.003 0.000 0.283 451 V C -0.293 175.787 176.094 -0.023 0.000 1.023 451 V CA -0.672 61.535 62.300 -0.155 0.000 0.857 451 V CB 1.519 33.103 31.823 -0.399 0.000 0.985 451 V HN 0.770 nan 8.190 nan 0.000 0.443 452 D N 6.652 127.059 120.400 0.011 0.000 2.391 452 D HA 0.374 5.016 4.640 0.003 0.000 0.245 452 D C -1.716 174.605 176.300 0.034 0.000 1.069 452 D CA -1.234 52.780 54.000 0.024 0.000 0.831 452 D CB 3.163 43.983 40.800 0.033 0.000 1.204 452 D HN 0.312 nan 8.370 nan 0.000 0.503 453 P HA 0.014 nan 4.420 nan 0.000 0.245 453 P C 1.098 178.415 177.300 0.030 0.000 1.212 453 P CA 0.233 63.351 63.100 0.030 0.000 0.774 453 P CB 0.236 31.947 31.700 0.019 0.000 0.999 454 V N 0.051 119.981 119.914 0.027 0.000 3.623 454 V HA 0.122 4.244 4.120 0.003 0.000 0.271 454 V C 1.322 177.432 176.094 0.027 0.000 1.248 454 V CA 0.462 62.776 62.300 0.023 0.000 1.156 454 V CB -0.899 30.935 31.823 0.018 0.000 0.870 454 V HN 0.119 nan 8.190 nan 0.000 0.453 455 I N -3.040 117.553 120.570 0.037 0.000 2.797 455 I HA 0.684 4.856 4.170 0.003 0.000 0.307 455 I C 0.157 176.296 176.117 0.038 0.000 1.033 455 I CA -1.302 60.020 61.300 0.037 0.000 1.071 455 I CB 1.656 39.682 38.000 0.043 0.000 1.255 455 I HN 0.253 nan 8.210 nan 0.000 0.445 456 L N 0.000 121.236 121.223 0.022 0.000 2.949 456 L HA 0.000 4.342 4.340 0.003 0.000 0.249 456 L CA 0.000 54.846 54.840 0.010 0.000 0.813 456 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 456 L HN 0.000 nan 8.230 nan 0.000 0.502