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 1kbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPKLDMNKQK ISPAEVAKHN KPDDCWVVIN GYVYDLTRFL PNHPGGQDVI DATA SEQUENCE KFNAGKDVTA IFEPLHAPNV IDKYIAPEKK LGPLQGSMPP ELVCPPYAPG DATA SEQUENCE ETKEDIARKE QLKSLLPPLD NIINLYDFEY LASQTLTKQA WAYYSSGAND DATA SEQUENCE EVTHRENHNA YHRIFFKPKI LVDVRKVDIS TDMLGSHVDV PFYVSATALC DATA SEQUENCE KLGNPLEGEK DVARGCGQGV TKVPQMISTL ASCSPEEIIE AAPSDKQIQW DATA SEQUENCE YQLYVNSDRK ITDDLVKNVE KLGVKALFVT VDAPSLGQRE KDMKLKFSNT DATA SEQUENCE XXXXXXXKKT NVEESQGASR ALSKFIDPSL TWKDIEELKK KTKLPIVIKG DATA SEQUENCE VQRTEDVIKA AEIGVSGVVL SNHGGRQLDF SRAPIEVLAE TMPILEQRNL DATA SEQUENCE KDKLEVFVDG GVRRGTDVLK ALCLGAKGVG LGRPFLYANS CYGRNGVEKA DATA SEQUENCE IEILRDEIEM SMRLLGVTSI AELKPDLLDL STLKARTVGV PNDVLYNEVY DATA SEQUENCE EGPTLTEFED A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.590 176.600 -0.017 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 P HA 0.050 nan 4.420 nan 0.000 0.270 2 P C -0.807 176.436 177.300 -0.095 0.000 1.227 2 P CA -0.249 62.812 63.100 -0.066 0.000 0.788 2 P CB 0.488 32.133 31.700 -0.092 0.000 0.926 3 K N 1.770 122.115 120.400 -0.093 0.000 2.333 3 K HA 0.215 4.535 4.320 -0.000 0.000 0.241 3 K C -0.544 175.977 176.600 -0.132 0.000 1.193 3 K CA -0.395 55.837 56.287 -0.091 0.000 1.142 3 K CB -0.140 32.322 32.500 -0.063 0.000 1.731 3 K HN 0.224 nan 8.250 nan 0.000 0.344 4 L N 0.980 122.074 121.223 -0.215 0.000 2.399 4 L HA 0.223 4.563 4.340 -0.000 0.000 0.266 4 L C 0.320 177.113 176.870 -0.128 0.000 1.114 4 L CA -0.355 54.286 54.840 -0.332 0.000 0.804 4 L CB 0.650 42.142 42.059 -0.945 0.000 1.146 4 L HN 0.398 nan 8.230 nan 0.000 0.451 5 D N 1.964 122.352 120.400 -0.021 0.000 2.393 5 D HA 0.129 4.769 4.640 -0.000 0.000 0.232 5 D C 0.812 177.179 176.300 0.112 0.000 1.192 5 D CA -0.299 53.724 54.000 0.039 0.000 0.882 5 D CB 0.680 41.502 40.800 0.036 0.000 1.038 5 D HN 0.265 nan 8.370 nan 0.000 0.499 6 M N 2.253 121.901 119.600 0.080 0.000 2.691 6 M HA 0.050 4.530 4.480 -0.000 0.000 0.227 6 M C -0.266 176.054 176.300 0.034 0.000 1.120 6 M CA 0.373 55.728 55.300 0.091 0.000 1.034 6 M CB -1.365 31.271 32.600 0.060 0.000 1.675 6 M HN 0.372 nan 8.290 nan 0.000 0.514 7 N N 1.326 120.040 118.700 0.023 0.000 2.990 7 N HA 0.337 5.077 4.740 -0.000 0.000 0.288 7 N C -0.284 175.218 175.510 -0.013 0.000 1.624 7 N CA -0.203 52.847 53.050 -0.001 0.000 0.961 7 N CB 0.580 39.067 38.487 0.000 0.000 1.259 7 N HN 0.230 nan 8.380 nan 0.000 0.489 8 K N -0.345 120.034 120.400 -0.036 0.000 2.508 8 K HA 0.740 5.060 4.320 -0.000 0.000 0.260 8 K C -0.243 176.304 176.600 -0.089 0.000 0.949 8 K CA -0.708 55.543 56.287 -0.061 0.000 0.834 8 K CB 0.127 32.581 32.500 -0.077 0.000 1.365 8 K HN 0.311 nan 8.250 nan 0.000 0.437 9 Q N 0.995 120.748 119.800 -0.078 0.000 2.362 9 Q HA 0.460 4.800 4.340 -0.000 0.000 0.305 9 Q C 0.778 176.708 176.000 -0.117 0.000 1.120 9 Q CA 0.964 56.721 55.803 -0.076 0.000 1.011 9 Q CB -1.752 26.954 28.738 -0.053 0.000 1.048 9 Q HN 1.862 nan 8.270 nan 0.000 0.386 10 K N 1.792 122.127 120.400 -0.109 0.000 2.402 10 K HA 0.537 4.856 4.320 -0.000 0.000 0.265 10 K C 0.137 176.661 176.600 -0.128 0.000 0.978 10 K CA 0.865 57.070 56.287 -0.136 0.000 0.913 10 K CB 0.221 32.664 32.500 -0.095 0.000 0.954 10 K HN 0.874 nan 8.250 nan 0.000 0.511 11 I N 0.020 120.500 120.570 -0.150 0.000 3.002 11 I HA 0.433 4.603 4.170 -0.000 0.000 0.310 11 I C 0.294 176.366 176.117 -0.075 0.000 1.087 11 I CA -1.094 60.141 61.300 -0.108 0.000 1.017 11 I CB 2.683 40.587 38.000 -0.161 0.000 1.226 11 I HN 0.767 nan 8.210 nan 0.000 0.443 12 S N 1.884 117.563 115.700 -0.036 0.000 2.537 12 S HA 0.474 4.944 4.470 -0.000 0.000 0.301 12 S C -2.366 172.225 174.600 -0.016 0.000 1.092 12 S CA -1.539 56.645 58.200 -0.027 0.000 1.048 12 S CB 1.734 64.924 63.200 -0.017 0.000 1.053 12 S HN 0.330 nan 8.310 nan 0.000 0.501 13 P HA 0.005 nan 4.420 nan 0.000 0.231 13 P C 0.735 178.033 177.300 -0.002 0.000 1.154 13 P CA 1.116 64.212 63.100 -0.007 0.000 0.762 13 P CB -0.065 31.631 31.700 -0.006 0.000 0.790 14 A N -1.260 121.556 122.820 -0.006 0.000 1.999 14 A HA 0.053 4.373 4.320 -0.000 0.000 0.200 14 A C 2.056 179.628 177.584 -0.021 0.000 1.363 14 A CA 0.271 52.303 52.037 -0.008 0.000 0.844 14 A CB -0.372 18.624 19.000 -0.007 0.000 0.954 14 A HN -0.083 nan 8.150 nan 0.000 0.481 15 E N 0.367 120.551 120.200 -0.026 0.000 2.478 15 E HA -0.020 4.330 4.350 -0.000 0.000 0.198 15 E C 1.620 178.125 176.600 -0.158 0.000 1.046 15 E CA 0.647 57.006 56.400 -0.068 0.000 0.870 15 E CB 0.170 29.861 29.700 -0.015 0.000 0.818 15 E HN 0.373 nan 8.360 nan 0.000 0.527 16 V N 0.173 120.062 119.914 -0.041 0.000 2.490 16 V HA -0.011 4.109 4.120 -0.000 0.000 0.238 16 V C 2.283 178.380 176.094 0.004 0.000 1.056 16 V CA 1.200 63.515 62.300 0.025 0.000 1.075 16 V CB -0.693 31.174 31.823 0.073 0.000 0.746 16 V HN 0.194 nan 8.190 nan 0.000 0.479 17 A N -0.192 122.638 122.820 0.016 0.000 2.148 17 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 17 A C 2.180 179.781 177.584 0.028 0.000 1.161 17 A CA 1.929 53.983 52.037 0.029 0.000 0.662 17 A CB -0.501 18.510 19.000 0.020 0.000 0.799 17 A HN 0.541 nan 8.150 nan 0.000 0.466 18 K N -0.550 119.854 120.400 0.006 0.000 1.984 18 K HA -0.090 4.229 4.320 -0.000 0.000 0.209 18 K C 0.171 176.840 176.600 0.115 0.000 1.046 18 K CA 1.051 57.367 56.287 0.048 0.000 0.934 18 K CB -0.323 32.214 32.500 0.061 0.000 0.717 18 K HN 0.744 nan 8.250 nan 0.000 0.438 19 H N 1.581 120.550 119.070 -0.167 0.000 3.356 19 H HA 0.014 4.570 4.556 -0.000 0.000 0.260 19 H C -0.057 175.255 175.328 -0.027 0.000 1.570 19 H CA -0.204 55.725 56.048 -0.198 0.000 1.547 19 H CB -0.922 28.540 29.762 -0.501 0.000 1.774 19 H HN 0.431 nan 8.280 nan 0.000 0.542 20 N N 1.362 120.120 118.700 0.096 0.000 2.433 20 N HA 0.148 4.887 4.740 -0.000 0.000 0.270 20 N C -0.741 174.815 175.510 0.078 0.000 1.354 20 N CA -0.547 52.562 53.050 0.097 0.000 0.889 20 N CB 0.730 39.263 38.487 0.077 0.000 1.285 20 N HN 0.178 nan 8.380 nan 0.000 0.503 21 K N 0.464 120.898 120.400 0.058 0.000 2.316 21 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 21 K C -1.990 174.649 176.600 0.065 0.000 0.934 21 K CA -2.274 54.042 56.287 0.048 0.000 0.802 21 K CB 2.281 34.782 32.500 0.002 0.000 1.171 21 K HN -0.265 nan 8.250 nan 0.000 0.426 22 P HA -0.254 nan 4.420 nan 0.000 0.218 22 P C -0.023 177.316 177.300 0.064 0.000 1.147 22 P CA 1.478 64.630 63.100 0.087 0.000 0.827 22 P CB 0.177 31.931 31.700 0.091 0.000 0.778 23 D N -3.531 116.891 120.400 0.036 0.000 2.398 23 D HA 0.068 4.708 4.640 -0.000 0.000 0.210 23 D C 0.086 176.384 176.300 -0.004 0.000 1.094 23 D CA 0.275 54.287 54.000 0.021 0.000 0.839 23 D CB 0.002 40.805 40.800 0.005 0.000 0.963 23 D HN 0.064 nan 8.370 nan 0.000 0.506 24 D N 0.635 121.023 120.400 -0.021 0.000 2.586 24 D HA 0.117 4.757 4.640 -0.000 0.000 0.254 24 D C -1.686 174.614 176.300 0.001 0.000 1.248 24 D CA -0.475 53.461 54.000 -0.106 0.000 0.843 24 D CB 0.303 40.910 40.800 -0.321 0.000 1.332 24 D HN 0.010 nan 8.370 nan 0.000 0.523 25 C N 3.788 123.184 119.300 0.159 0.000 2.264 25 C HA 0.736 5.195 4.460 -0.000 0.000 0.324 25 C C -0.987 174.307 174.990 0.505 0.000 1.267 25 C CA -0.363 58.810 59.018 0.259 0.000 1.618 25 C CB -0.671 27.192 27.740 0.206 0.000 2.278 25 C HN 0.483 nan 8.230 nan 0.000 0.499 26 W N 4.068 125.456 121.300 0.147 0.000 2.844 26 W HA 0.759 5.419 4.660 -0.000 0.000 0.340 26 W C -0.464 176.091 176.519 0.060 0.000 1.093 26 W CA -0.611 56.795 57.345 0.102 0.000 1.212 26 W CB 1.672 31.163 29.460 0.052 0.000 1.422 26 W HN 0.518 nan 8.180 nan 0.000 0.515 27 V N 3.527 123.563 119.914 0.204 0.000 3.114 27 V HA 0.745 4.865 4.120 -0.000 0.000 0.308 27 V C -1.352 174.791 176.094 0.081 0.000 1.168 27 V CA -1.127 61.243 62.300 0.117 0.000 1.015 27 V CB 2.494 34.352 31.823 0.059 0.000 1.050 27 V HN 0.325 nan 8.190 nan 0.000 0.433 28 V N 3.045 122.994 119.914 0.058 0.000 2.495 28 V HA 0.754 4.873 4.120 -0.000 0.000 0.298 28 V C -0.748 175.380 176.094 0.056 0.000 1.031 28 V CA -0.471 61.860 62.300 0.053 0.000 0.871 28 V CB 1.537 33.367 31.823 0.011 0.000 0.988 28 V HN 0.658 nan 8.190 nan 0.000 0.432 29 I N 3.831 124.471 120.570 0.116 0.000 2.468 29 I HA 0.462 4.632 4.170 -0.000 0.000 0.284 29 I C 0.125 176.312 176.117 0.115 0.000 1.038 29 I CA -0.545 60.775 61.300 0.034 0.000 1.083 29 I CB 1.538 39.393 38.000 -0.242 0.000 1.223 29 I HN 0.932 nan 8.210 nan 0.000 0.443 30 N N 4.888 123.639 118.700 0.086 0.000 2.667 30 N HA -0.198 4.541 4.740 -0.000 0.000 0.263 30 N C 0.924 176.492 175.510 0.097 0.000 1.038 30 N CA 0.616 53.719 53.050 0.088 0.000 0.749 30 N CB -0.458 38.083 38.487 0.090 0.000 0.892 30 N HN 1.165 nan 8.380 nan 0.000 0.546 31 G N -0.777 108.064 108.800 0.067 0.000 2.233 31 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.270 31 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.270 31 G C -0.320 174.603 174.900 0.039 0.000 1.011 31 G CA 0.956 46.080 45.100 0.040 0.000 0.762 31 G HN 0.653 nan 8.290 nan 0.000 0.511 32 Y N -1.262 118.968 120.300 -0.118 0.000 2.545 32 Y HA 0.583 5.133 4.550 -0.000 0.000 0.348 32 Y C -0.010 175.629 175.900 -0.435 0.000 1.002 32 Y CA -0.988 56.931 58.100 -0.302 0.000 1.039 32 Y CB 2.189 40.431 38.460 -0.364 0.000 1.271 32 Y HN 0.183 nan 8.280 nan 0.000 0.467 33 V N 4.529 123.997 119.914 -0.743 0.000 2.513 33 V HA 0.441 4.561 4.120 -0.000 0.000 0.299 33 V C -1.392 174.211 176.094 -0.819 0.000 1.035 33 V CA -0.903 61.023 62.300 -0.622 0.000 0.889 33 V CB 1.182 32.638 31.823 -0.611 0.000 0.988 33 V HN 0.623 nan 8.190 nan 0.000 0.440 34 Y N 1.006 121.103 120.300 -0.338 0.000 2.477 34 Y HA 0.480 5.030 4.550 -0.000 0.000 0.347 34 Y C -0.265 175.382 175.900 -0.422 0.000 0.981 34 Y CA -1.137 56.768 58.100 -0.325 0.000 1.033 34 Y CB 1.747 40.074 38.460 -0.222 0.000 1.245 34 Y HN 0.665 nan 8.280 nan 0.000 0.455 35 D N 2.341 122.607 120.400 -0.223 0.000 2.411 35 D HA 0.218 4.858 4.640 -0.000 0.000 0.225 35 D C -0.397 175.993 176.300 0.149 0.000 1.156 35 D CA -0.071 53.912 54.000 -0.028 0.000 0.874 35 D CB 0.824 41.692 40.800 0.113 0.000 1.034 35 D HN 0.391 nan 8.370 nan 0.000 0.502 36 L N 3.447 124.794 121.223 0.208 0.000 2.628 36 L HA 0.159 4.499 4.340 -0.000 0.000 0.229 36 L C 2.011 179.044 176.870 0.271 0.000 1.137 36 L CA 0.409 55.375 54.840 0.211 0.000 0.909 36 L CB -0.576 41.574 42.059 0.151 0.000 1.137 36 L HN 0.433 nan 8.230 nan 0.000 0.470 37 T N -0.877 113.834 114.554 0.262 0.000 2.652 37 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 37 T C 2.087 176.892 174.700 0.174 0.000 1.039 37 T CA 1.564 63.788 62.100 0.206 0.000 1.153 37 T CB -0.030 68.953 68.868 0.191 0.000 0.863 37 T HN 0.098 nan 8.240 nan 0.000 0.428 38 R N -0.048 120.565 120.500 0.188 0.000 2.148 38 R HA 0.103 4.443 4.340 -0.000 0.000 0.227 38 R C 1.914 178.327 176.300 0.189 0.000 1.103 38 R CA 0.721 56.917 56.100 0.159 0.000 0.983 38 R CB -0.592 29.800 30.300 0.154 0.000 0.874 38 R HN 0.418 nan 8.270 nan 0.000 0.451 39 F N 0.956 120.958 119.950 0.087 0.000 2.098 39 F HA -0.089 4.438 4.527 -0.000 0.000 0.294 39 F C 1.690 177.553 175.800 0.106 0.000 1.107 39 F CA 1.508 59.567 58.000 0.098 0.000 1.234 39 F CB -0.576 38.473 39.000 0.082 0.000 1.002 39 F HN 0.018 nan 8.300 nan 0.000 0.472 40 L N 0.071 121.299 121.223 0.007 0.000 2.064 40 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 40 L C -0.794 175.987 176.870 -0.149 0.000 1.077 40 L CA 1.542 56.322 54.840 -0.100 0.000 0.766 40 L CB -3.215 38.865 42.059 0.034 0.000 0.890 40 L HN 0.073 nan 8.230 nan 0.000 0.435 41 P HA -0.105 nan 4.420 nan 0.000 0.228 41 P C 0.416 177.640 177.300 -0.126 0.000 1.151 41 P CA 1.346 64.396 63.100 -0.083 0.000 0.770 41 P CB -0.110 31.568 31.700 -0.037 0.000 0.786 42 N N -2.017 116.545 118.700 -0.231 0.000 2.184 42 N HA -0.019 4.720 4.740 -0.000 0.000 0.206 42 N C 0.559 175.890 175.510 -0.299 0.000 1.151 42 N CA -0.139 52.797 53.050 -0.189 0.000 0.878 42 N CB -0.436 37.995 38.487 -0.093 0.000 1.014 42 N HN 0.387 nan 8.380 nan 0.000 0.512 43 H N 2.929 121.606 119.070 -0.656 0.000 3.157 43 H HA 0.000 4.556 4.556 -0.000 0.000 0.299 43 H C -1.502 173.605 175.328 -0.369 0.000 0.961 43 H CA -0.985 54.710 56.048 -0.587 0.000 1.428 43 H CB 1.387 30.948 29.762 -0.334 0.000 1.459 43 H HN -0.055 nan 8.280 nan 0.000 0.566 44 P HA -0.087 nan 4.420 nan 0.000 0.219 44 P C 1.171 178.046 177.300 -0.708 0.000 1.146 44 P CA 1.537 64.218 63.100 -0.699 0.000 0.808 44 P CB 0.119 31.340 31.700 -0.798 0.000 0.779 45 G N -1.608 106.425 108.800 -1.278 0.000 3.088 45 G HA2 0.402 4.361 3.960 -0.000 0.000 0.212 45 G HA3 0.402 4.361 3.960 -0.000 0.000 0.212 45 G C 0.456 175.047 174.900 -0.515 0.000 1.173 45 G CA 0.292 44.866 45.100 -0.876 0.000 0.779 45 G HN 0.527 nan 8.290 nan 0.000 0.540 46 G N -0.175 108.357 108.800 -0.446 0.000 2.788 46 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 46 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 46 G C 0.499 175.412 174.900 0.022 0.000 1.147 46 G CA 0.106 45.108 45.100 -0.164 0.000 0.755 46 G HN 0.568 nan 8.290 nan 0.000 0.634 47 Q N 0.273 120.053 119.800 -0.032 0.000 2.187 47 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 47 Q C 1.455 177.411 176.000 -0.073 0.000 0.957 47 Q CA 1.520 57.315 55.803 -0.013 0.000 0.857 47 Q CB 0.058 28.771 28.738 -0.042 0.000 0.929 47 Q HN 0.533 nan 8.270 nan 0.000 0.453 48 D N 1.361 121.658 120.400 -0.172 0.000 2.116 48 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 48 D C 1.996 178.098 176.300 -0.330 0.000 0.998 48 D CA 1.420 55.179 54.000 -0.402 0.000 0.836 48 D CB -0.263 40.274 40.800 -0.439 0.000 0.951 48 D HN 0.170 nan 8.370 nan 0.000 0.449 49 V N 0.550 120.393 119.914 -0.118 0.000 2.515 49 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 49 V C 2.110 178.209 176.094 0.007 0.000 1.058 49 V CA 1.092 63.377 62.300 -0.025 0.000 1.064 49 V CB -0.160 31.648 31.823 -0.026 0.000 0.675 49 V HN 0.160 nan 8.190 nan 0.000 0.461 50 I N -0.927 119.640 120.570 -0.004 0.000 2.339 50 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 50 I C 2.540 178.700 176.117 0.073 0.000 1.096 50 I CA 1.130 62.435 61.300 0.007 0.000 1.408 50 I CB -0.442 37.541 38.000 -0.029 0.000 1.092 50 I HN 0.201 nan 8.210 nan 0.000 0.423 51 K N 1.118 121.551 120.400 0.054 0.000 2.015 51 K HA -0.176 4.144 4.320 -0.000 0.000 0.216 51 K C 1.682 178.496 176.600 0.356 0.000 1.052 51 K CA 1.812 58.190 56.287 0.151 0.000 0.937 51 K CB -0.283 32.255 32.500 0.064 0.000 0.719 51 K HN 0.239 nan 8.250 nan 0.000 0.446 52 F N 0.187 120.179 119.950 0.069 0.000 2.754 52 F HA -0.004 4.523 4.527 -0.000 0.000 0.303 52 F C 0.465 176.307 175.800 0.070 0.000 1.196 52 F CA 0.008 58.050 58.000 0.071 0.000 1.416 52 F CB -0.065 38.983 39.000 0.079 0.000 1.092 52 F HN 0.191 nan 8.300 nan 0.000 0.541 53 N N -0.371 118.474 118.700 0.241 0.000 2.286 53 N HA 0.175 4.915 4.740 -0.000 0.000 0.245 53 N C -0.138 175.451 175.510 0.132 0.000 1.363 53 N CA -0.276 52.870 53.050 0.160 0.000 0.822 53 N CB 0.688 39.256 38.487 0.134 0.000 1.345 53 N HN 0.063 nan 8.380 nan 0.000 0.494 54 A N -0.193 122.716 122.820 0.149 0.000 2.386 54 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 54 A C 1.613 179.277 177.584 0.133 0.000 1.082 54 A CA 0.799 52.923 52.037 0.146 0.000 0.789 54 A CB -0.207 18.888 19.000 0.158 0.000 1.025 54 A HN 0.423 nan 8.150 nan 0.000 0.490 55 G N 0.485 109.380 108.800 0.157 0.000 2.257 55 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.267 55 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.267 55 G C 0.400 175.360 174.900 0.101 0.000 0.984 55 G CA 1.246 46.429 45.100 0.138 0.000 0.626 55 G HN 0.897 nan 8.290 nan 0.000 0.540 56 K N 0.173 120.629 120.400 0.093 0.000 2.240 56 K HA 0.500 4.820 4.320 -0.000 0.000 0.237 56 K C -0.610 176.029 176.600 0.064 0.000 1.027 56 K CA -0.672 55.658 56.287 0.072 0.000 0.937 56 K CB 0.856 33.399 32.500 0.073 0.000 1.171 56 K HN 0.089 nan 8.250 nan 0.000 0.479 57 D N 1.265 121.698 120.400 0.054 0.000 2.313 57 D HA 0.069 4.709 4.640 -0.000 0.000 0.239 57 D C -0.583 175.750 176.300 0.056 0.000 1.142 57 D CA -0.021 54.008 54.000 0.048 0.000 0.847 57 D CB 1.658 42.484 40.800 0.043 0.000 1.082 57 D HN 0.165 nan 8.370 nan 0.000 0.480 58 V N 3.903 123.847 119.914 0.049 0.000 3.427 58 V HA -0.051 4.069 4.120 -0.000 0.000 0.305 58 V C 1.760 177.909 176.094 0.091 0.000 1.412 58 V CA 0.349 62.686 62.300 0.062 0.000 1.086 58 V CB 0.121 31.969 31.823 0.041 0.000 0.964 58 V HN 0.672 nan 8.190 nan 0.000 0.439 59 T N 1.274 115.880 114.554 0.087 0.000 2.680 59 T HA -0.302 4.048 4.350 -0.000 0.000 0.268 59 T C 1.965 176.751 174.700 0.144 0.000 1.033 59 T CA 2.097 64.274 62.100 0.129 0.000 1.152 59 T CB -0.337 68.589 68.868 0.098 0.000 0.859 59 T HN 0.666 nan 8.240 nan 0.000 0.452 60 A N 0.193 123.078 122.820 0.110 0.000 2.067 60 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 60 A C 2.231 179.883 177.584 0.115 0.000 1.158 60 A CA 0.980 53.078 52.037 0.101 0.000 0.661 60 A CB -0.563 18.489 19.000 0.086 0.000 0.801 60 A HN 0.574 nan 8.150 nan 0.000 0.452 61 I N -2.648 117.998 120.570 0.127 0.000 2.385 61 I HA -0.048 4.121 4.170 -0.000 0.000 0.244 61 I C 2.235 178.418 176.117 0.109 0.000 1.089 61 I CA 0.836 62.203 61.300 0.112 0.000 1.410 61 I CB -0.317 37.726 38.000 0.071 0.000 1.117 61 I HN 0.396 nan 8.210 nan 0.000 0.429 62 F N 2.295 122.236 119.950 -0.016 0.000 2.031 62 F HA -0.285 4.241 4.527 -0.000 0.000 0.295 62 F C 2.563 178.408 175.800 0.075 0.000 1.133 62 F CA 2.264 60.232 58.000 -0.053 0.000 1.188 62 F CB -0.304 38.565 39.000 -0.217 0.000 0.974 62 F HN -0.002 nan 8.300 nan 0.000 0.473 63 E N 0.881 121.146 120.200 0.110 0.000 2.086 63 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 63 E C -0.705 175.856 176.600 -0.065 0.000 1.027 63 E CA 2.394 58.808 56.400 0.024 0.000 0.830 63 E CB -1.525 28.249 29.700 0.124 0.000 0.751 63 E HN 0.336 nan 8.360 nan 0.000 0.456 64 P HA -0.038 nan 4.420 nan 0.000 0.242 64 P C 0.537 177.789 177.300 -0.081 0.000 1.197 64 P CA 0.904 63.985 63.100 -0.031 0.000 0.765 64 P CB 0.164 31.869 31.700 0.008 0.000 0.936 65 L N -1.991 119.151 121.223 -0.135 0.000 2.858 65 L HA 0.257 4.597 4.340 -0.000 0.000 0.251 65 L C 0.175 176.713 176.870 -0.554 0.000 1.149 65 L CA -0.106 54.562 54.840 -0.287 0.000 0.955 65 L CB -0.110 41.749 42.059 -0.333 0.000 1.289 65 L HN 0.016 nan 8.230 nan 0.000 0.542 66 H N -0.484 118.332 119.070 -0.422 0.000 2.731 66 H HA 0.628 5.184 4.556 -0.000 0.000 0.368 66 H C 0.054 175.248 175.328 -0.223 0.000 1.168 66 H CA -0.577 55.231 56.048 -0.399 0.000 1.181 66 H CB 1.451 30.741 29.762 -0.787 0.000 1.743 66 H HN 0.029 nan 8.280 nan 0.000 0.547 67 A N 2.209 125.034 122.820 0.008 0.000 2.445 67 A HA 0.214 4.534 4.320 -0.000 0.000 0.242 67 A C -1.470 176.157 177.584 0.072 0.000 1.075 67 A CA -1.018 51.047 52.037 0.047 0.000 0.777 67 A CB -0.079 18.981 19.000 0.099 0.000 1.013 67 A HN 0.668 nan 8.150 nan 0.000 0.493 68 P HA -0.126 nan 4.420 nan 0.000 0.225 68 P C 0.681 178.028 177.300 0.079 0.000 1.148 68 P CA 1.672 64.811 63.100 0.064 0.000 0.779 68 P CB -0.079 31.645 31.700 0.041 0.000 0.780 69 N N -1.366 117.388 118.700 0.091 0.000 2.270 69 N HA 0.001 4.741 4.740 -0.000 0.000 0.198 69 N C 1.253 176.835 175.510 0.119 0.000 1.117 69 N CA -0.018 53.079 53.050 0.077 0.000 0.845 69 N CB -0.177 38.342 38.487 0.054 0.000 0.980 69 N HN 0.005 nan 8.380 nan 0.000 0.486 70 V N -1.318 118.728 119.914 0.220 0.000 2.427 70 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 70 V C 2.026 178.247 176.094 0.212 0.000 1.051 70 V CA 0.929 63.447 62.300 0.363 0.000 1.048 70 V CB -0.654 31.433 31.823 0.440 0.000 0.666 70 V HN 0.255 nan 8.190 nan 0.000 0.456 71 I N 0.495 121.097 120.570 0.054 0.000 2.353 71 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 71 I C 2.484 178.549 176.117 -0.088 0.000 1.119 71 I CA 1.640 62.859 61.300 -0.135 0.000 1.417 71 I CB -0.571 37.248 38.000 -0.301 0.000 1.078 71 I HN 0.288 nan 8.210 nan 0.000 0.421 72 D N 1.386 121.752 120.400 -0.057 0.000 2.095 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 72 D C 2.116 178.347 176.300 -0.115 0.000 0.990 72 D CA 1.490 55.445 54.000 -0.075 0.000 0.836 72 D CB -0.199 40.564 40.800 -0.062 0.000 0.979 72 D HN 0.041 nan 8.370 nan 0.000 0.447 73 K N -0.551 119.739 120.400 -0.183 0.000 2.209 73 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 73 K C 1.436 177.685 176.600 -0.584 0.000 1.048 73 K CA 0.954 56.980 56.287 -0.435 0.000 0.940 73 K CB -0.187 31.912 32.500 -0.669 0.000 0.729 73 K HN 0.370 nan 8.250 nan 0.000 0.451 74 Y N -1.340 118.987 120.300 0.045 0.000 2.527 74 Y HA 0.284 4.833 4.550 -0.000 0.000 0.247 74 Y C -0.004 175.885 175.900 -0.018 0.000 1.138 74 Y CA -0.795 57.343 58.100 0.063 0.000 1.228 74 Y CB 0.978 39.607 38.460 0.282 0.000 1.252 74 Y HN -0.194 nan 8.280 nan 0.000 0.531 75 I N 1.016 121.588 120.570 0.005 0.000 2.412 75 I HA 0.421 4.591 4.170 -0.000 0.000 0.296 75 I C 0.484 176.597 176.117 -0.007 0.000 0.987 75 I CA -1.315 59.945 61.300 -0.065 0.000 1.180 75 I CB 1.087 38.975 38.000 -0.186 0.000 1.340 75 I HN -0.021 nan 8.210 nan 0.000 0.455 76 A N 9.207 132.042 122.820 0.026 0.000 2.477 76 A HA 0.341 4.661 4.320 -0.000 0.000 0.246 76 A C -1.205 176.393 177.584 0.024 0.000 1.078 76 A CA -0.833 51.222 52.037 0.029 0.000 0.770 76 A CB -0.306 18.724 19.000 0.049 0.000 1.011 76 A HN 0.619 nan 8.150 nan 0.000 0.494 77 P HA -0.289 nan 4.420 nan 0.000 0.215 77 P C 0.939 178.251 177.300 0.020 0.000 1.157 77 P CA 2.044 65.151 63.100 0.012 0.000 0.874 77 P CB -0.048 31.653 31.700 0.001 0.000 0.790 78 E N 0.509 120.722 120.200 0.021 0.000 2.171 78 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 78 E C 1.793 178.404 176.600 0.018 0.000 0.997 78 E CA 1.223 57.636 56.400 0.021 0.000 0.810 78 E CB -0.652 29.066 29.700 0.031 0.000 0.738 78 E HN 0.123 nan 8.360 nan 0.000 0.467 79 K N 0.901 121.320 120.400 0.031 0.000 2.432 79 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 79 K C 0.004 176.606 176.600 0.004 0.000 1.038 79 K CA 0.476 56.779 56.287 0.026 0.000 0.986 79 K CB 0.300 32.835 32.500 0.058 0.000 0.782 79 K HN 0.045 nan 8.250 nan 0.000 0.485 80 K N 1.416 121.841 120.400 0.041 0.000 2.183 80 K HA 0.150 4.470 4.320 -0.000 0.000 0.272 80 K C 0.526 177.098 176.600 -0.047 0.000 1.113 80 K CA -0.132 56.192 56.287 0.061 0.000 0.949 80 K CB 0.409 32.986 32.500 0.128 0.000 1.365 80 K HN -0.048 nan 8.250 nan 0.000 0.420 81 L N 0.851 121.893 121.223 -0.301 0.000 1.932 81 L HA -0.111 4.229 4.340 -0.000 0.000 0.217 81 L C 1.273 177.888 176.870 -0.426 0.000 1.077 81 L CA 1.395 55.991 54.840 -0.406 0.000 0.765 81 L CB -0.444 41.198 42.059 -0.694 0.000 0.888 81 L HN 0.787 nan 8.230 nan 0.000 0.433 82 G N -2.830 105.470 108.800 -0.833 0.000 2.320 82 G HA2 0.308 4.267 3.960 -0.000 0.000 0.296 82 G HA3 0.308 4.267 3.960 -0.000 0.000 0.296 82 G C -3.090 170.974 174.900 -1.392 0.000 1.306 82 G CA -0.874 43.635 45.100 -0.986 0.000 0.836 82 G HN -0.182 nan 8.290 nan 0.000 0.517 83 P HA 0.376 nan 4.420 nan 0.000 0.268 83 P C -0.200 176.872 177.300 -0.380 0.000 1.205 83 P CA -0.272 62.505 63.100 -0.538 0.000 0.771 83 P CB 0.872 32.435 31.700 -0.229 0.000 0.858 84 L N 2.950 124.010 121.223 -0.271 0.000 2.399 84 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 84 L C -0.002 176.802 176.870 -0.111 0.000 1.114 84 L CA -0.318 54.414 54.840 -0.179 0.000 0.804 84 L CB 1.117 43.100 42.059 -0.126 0.000 1.146 84 L HN 0.193 nan 8.230 nan 0.000 0.451 85 Q N 3.042 122.792 119.800 -0.084 0.000 2.398 85 Q HA 0.610 4.950 4.340 -0.000 0.000 0.251 85 Q C 0.067 176.045 176.000 -0.037 0.000 0.999 85 Q CA 0.555 56.325 55.803 -0.056 0.000 0.874 85 Q CB 0.744 29.452 28.738 -0.050 0.000 1.215 85 Q HN 1.049 nan 8.270 nan 0.000 0.470 86 G N 2.120 110.903 108.800 -0.027 0.000 2.499 86 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 86 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 86 G C -0.053 174.840 174.900 -0.012 0.000 1.251 86 G CA -0.187 44.903 45.100 -0.016 0.000 0.917 86 G HN 0.662 nan 8.290 nan 0.000 0.580 87 S N -1.068 114.629 115.700 -0.005 0.000 3.884 87 S HA 0.906 5.375 4.470 -0.000 0.000 0.212 87 S C 0.059 174.661 174.600 0.003 0.000 1.037 87 S CA 0.037 58.238 58.200 0.001 0.000 1.611 87 S CB 0.674 63.878 63.200 0.007 0.000 0.898 87 S HN 0.759 nan 8.310 nan 0.000 0.672 88 M N 1.288 120.894 119.600 0.010 0.000 2.490 88 M HA 0.369 4.849 4.480 -0.000 0.000 0.286 88 M C -3.046 173.264 176.300 0.016 0.000 1.185 88 M CA -1.822 53.486 55.300 0.013 0.000 0.912 88 M CB 1.278 33.890 32.600 0.020 0.000 1.744 88 M HN 0.175 nan 8.290 nan 0.000 0.494 89 P HA 0.018 nan 4.420 nan 0.000 0.263 89 P C -1.792 175.520 177.300 0.020 0.000 1.175 89 P CA -0.367 62.742 63.100 0.016 0.000 0.761 89 P CB -0.013 31.696 31.700 0.016 0.000 0.794 90 P HA -0.190 nan 4.420 nan 0.000 0.220 90 P C 0.310 177.625 177.300 0.025 0.000 1.144 90 P CA 1.561 64.674 63.100 0.021 0.000 0.800 90 P CB 0.109 31.820 31.700 0.018 0.000 0.772 91 E N -1.336 118.878 120.200 0.023 0.000 2.451 91 E HA 0.193 4.543 4.350 -0.000 0.000 0.194 91 E C 0.936 177.554 176.600 0.030 0.000 1.027 91 E CA -0.086 56.329 56.400 0.025 0.000 0.914 91 E CB -0.458 29.254 29.700 0.020 0.000 1.054 91 E HN 0.160 nan 8.360 nan 0.000 0.461 92 L N 0.618 121.860 121.223 0.032 0.000 3.229 92 L HA 0.232 4.572 4.340 -0.000 0.000 0.286 92 L C -0.632 176.264 176.870 0.044 0.000 1.239 92 L CA -0.428 54.435 54.840 0.037 0.000 1.035 92 L CB 1.500 43.578 42.059 0.032 0.000 1.408 92 L HN 0.129 nan 8.230 nan 0.000 0.593 93 V N -3.075 116.865 119.914 0.044 0.000 2.407 93 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 93 V C 0.328 176.456 176.094 0.057 0.000 1.018 93 V CA -1.208 61.121 62.300 0.049 0.000 0.842 93 V CB 0.467 32.315 31.823 0.042 0.000 0.996 93 V HN 0.106 nan 8.190 nan 0.000 0.426 94 C N 7.764 127.106 119.300 0.069 0.000 2.703 94 C HA 0.454 4.914 4.460 -0.000 0.000 0.411 94 C C -1.034 174.005 174.990 0.082 0.000 1.290 94 C CA -0.124 58.943 59.018 0.082 0.000 2.054 94 C CB -0.199 27.601 27.740 0.099 0.000 2.732 94 C HN 0.897 nan 8.230 nan 0.000 0.650 95 P HA 0.409 nan 4.420 nan 0.000 0.284 95 P C -2.763 174.598 177.300 0.101 0.000 1.287 95 P CA -1.415 61.732 63.100 0.078 0.000 0.824 95 P CB -0.244 31.494 31.700 0.065 0.000 1.180 96 P HA -0.034 nan 4.420 nan 0.000 0.269 96 P C -0.677 176.718 177.300 0.158 0.000 1.205 96 P CA 0.480 63.645 63.100 0.109 0.000 0.780 96 P CB -0.039 31.702 31.700 0.069 0.000 0.858 97 Y N 1.381 121.693 120.300 0.020 0.000 2.504 97 Y HA 0.425 4.975 4.550 -0.000 0.000 0.351 97 Y C -0.036 175.862 175.900 -0.002 0.000 0.988 97 Y CA -0.414 57.693 58.100 0.013 0.000 1.239 97 Y CB -0.021 38.441 38.460 0.004 0.000 1.128 97 Y HN 0.374 nan 8.280 nan 0.000 0.525 98 A N 7.452 130.115 122.820 -0.263 0.000 3.448 98 A HA 0.350 4.670 4.320 -0.000 0.000 0.232 98 A C -2.867 174.560 177.584 -0.262 0.000 1.018 98 A CA -1.276 50.605 52.037 -0.260 0.000 0.996 98 A CB -0.179 18.760 19.000 -0.102 0.000 1.283 98 A HN 0.565 nan 8.150 nan 0.000 0.586 99 P HA 0.192 nan 4.420 nan 0.000 0.255 99 P C 1.272 178.491 177.300 -0.135 0.000 1.161 99 P CA 2.565 65.515 63.100 -0.251 0.000 0.768 99 P CB 0.405 31.911 31.700 -0.323 0.000 0.746 100 G N 2.188 110.948 108.800 -0.068 0.000 2.184 100 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 100 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 100 G C 0.227 175.105 174.900 -0.036 0.000 0.975 100 G CA -0.072 45.008 45.100 -0.035 0.000 0.642 100 G HN 0.560 nan 8.290 nan 0.000 0.536 101 E N 1.979 122.148 120.200 -0.053 0.000 2.129 101 E HA 0.516 4.866 4.350 -0.000 0.000 0.283 101 E C 1.087 177.671 176.600 -0.027 0.000 1.080 101 E CA 0.487 56.861 56.400 -0.043 0.000 0.867 101 E CB 0.309 29.976 29.700 -0.055 0.000 1.056 101 E HN 0.484 nan 8.360 nan 0.000 0.404 102 T N 0.990 115.532 114.554 -0.020 0.000 2.849 102 T HA 0.164 4.514 4.350 -0.000 0.000 0.284 102 T C 1.196 175.888 174.700 -0.013 0.000 1.004 102 T CA -0.618 61.475 62.100 -0.013 0.000 1.021 102 T CB 1.261 70.123 68.868 -0.010 0.000 1.013 102 T HN 0.539 nan 8.240 nan 0.000 0.527 103 K N 0.521 120.916 120.400 -0.008 0.000 2.152 103 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 103 K C 2.118 178.712 176.600 -0.010 0.000 1.048 103 K CA 1.942 58.225 56.287 -0.007 0.000 0.933 103 K CB -0.148 32.350 32.500 -0.003 0.000 0.721 103 K HN 0.896 nan 8.250 nan 0.000 0.447 104 E N -0.307 119.886 120.200 -0.011 0.000 2.216 104 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 104 E C 1.019 177.607 176.600 -0.021 0.000 0.988 104 E CA 0.945 57.337 56.400 -0.014 0.000 0.834 104 E CB 0.008 29.701 29.700 -0.012 0.000 0.772 104 E HN 0.277 nan 8.360 nan 0.000 0.479 105 D N 1.558 121.944 120.400 -0.023 0.000 2.103 105 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 105 D C 2.122 178.402 176.300 -0.033 0.000 0.978 105 D CA 0.816 54.797 54.000 -0.032 0.000 0.829 105 D CB -0.026 40.755 40.800 -0.033 0.000 0.981 105 D HN 0.225 nan 8.370 nan 0.000 0.464 106 I N 1.650 122.204 120.570 -0.026 0.000 2.208 106 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 106 I C 2.513 178.616 176.117 -0.023 0.000 1.097 106 I CA 0.717 62.003 61.300 -0.024 0.000 1.363 106 I CB -1.250 36.741 38.000 -0.016 0.000 1.051 106 I HN -0.124 nan 8.210 nan 0.000 0.413 107 A N 1.045 123.852 122.820 -0.020 0.000 1.828 107 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 107 A C 2.565 180.134 177.584 -0.025 0.000 1.203 107 A CA 1.976 54.002 52.037 -0.019 0.000 0.614 107 A CB -0.884 18.107 19.000 -0.015 0.000 0.844 107 A HN 0.335 nan 8.150 nan 0.000 0.445 108 R N -0.062 120.421 120.500 -0.029 0.000 2.119 108 R HA -0.222 4.118 4.340 -0.000 0.000 0.246 108 R C 2.131 178.403 176.300 -0.046 0.000 1.146 108 R CA 2.203 58.282 56.100 -0.036 0.000 0.962 108 R CB -0.275 30.001 30.300 -0.040 0.000 0.863 108 R HN 0.567 nan 8.270 nan 0.000 0.442 109 K N -0.264 120.105 120.400 -0.051 0.000 2.097 109 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 109 K C 2.028 178.597 176.600 -0.052 0.000 1.050 109 K CA 1.203 57.453 56.287 -0.062 0.000 0.938 109 K CB 0.033 32.495 32.500 -0.064 0.000 0.718 109 K HN 0.145 nan 8.250 nan 0.000 0.442 110 E N 0.938 121.115 120.200 -0.038 0.000 2.204 110 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 110 E C 1.937 178.519 176.600 -0.030 0.000 0.989 110 E CA 1.001 57.383 56.400 -0.031 0.000 0.824 110 E CB 0.002 29.690 29.700 -0.021 0.000 0.756 110 E HN 0.384 nan 8.360 nan 0.000 0.477 111 Q N 0.370 120.153 119.800 -0.030 0.000 2.049 111 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 111 Q C 2.355 178.337 176.000 -0.031 0.000 0.971 111 Q CA 0.744 56.532 55.803 -0.025 0.000 0.833 111 Q CB -0.027 28.698 28.738 -0.022 0.000 0.896 111 Q HN 0.251 nan 8.270 nan 0.000 0.434 112 L N 0.679 121.875 121.223 -0.044 0.000 2.079 112 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 112 L C 2.492 179.327 176.870 -0.058 0.000 1.081 112 L CA 1.288 56.096 54.840 -0.053 0.000 0.752 112 L CB -0.292 41.718 42.059 -0.081 0.000 0.896 112 L HN 0.178 nan 8.230 nan 0.000 0.433 113 K N -0.234 120.128 120.400 -0.063 0.000 2.147 113 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 113 K C 2.256 178.825 176.600 -0.052 0.000 1.049 113 K CA 1.671 57.915 56.287 -0.073 0.000 0.936 113 K CB -0.150 32.311 32.500 -0.065 0.000 0.722 113 K HN 0.407 nan 8.250 nan 0.000 0.446 114 S N 0.623 116.305 115.700 -0.030 0.000 2.461 114 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 114 S C 1.597 176.196 174.600 -0.002 0.000 1.005 114 S CA 0.486 58.679 58.200 -0.013 0.000 0.942 114 S CB -0.161 63.034 63.200 -0.008 0.000 0.776 114 S HN 0.195 nan 8.310 nan 0.000 0.514 115 L N 1.218 122.437 121.223 -0.007 0.000 2.653 115 L HA 0.407 4.747 4.340 -0.000 0.000 0.231 115 L C 0.138 177.021 176.870 0.021 0.000 1.153 115 L CA -0.280 54.564 54.840 0.007 0.000 0.933 115 L CB -0.269 41.791 42.059 0.003 0.000 1.175 115 L HN 0.231 nan 8.230 nan 0.000 0.473 116 L N 2.656 123.886 121.223 0.012 0.000 2.490 116 L HA 0.098 4.438 4.340 -0.000 0.000 0.274 116 L C -1.442 175.507 176.870 0.131 0.000 1.201 116 L CA -1.283 53.583 54.840 0.042 0.000 0.869 116 L CB 0.171 42.191 42.059 -0.065 0.000 1.123 116 L HN -0.026 nan 8.230 nan 0.000 0.484 117 P HA 0.201 nan 4.420 nan 0.000 0.272 117 P C -2.622 174.787 177.300 0.182 0.000 1.240 117 P CA -1.426 61.757 63.100 0.139 0.000 0.791 117 P CB -0.219 31.540 31.700 0.099 0.000 0.978 118 P HA 0.019 nan 4.420 nan 0.000 0.265 118 P C 1.063 178.337 177.300 -0.043 0.000 1.193 118 P CA -0.164 62.970 63.100 0.056 0.000 0.765 118 P CB 0.197 31.910 31.700 0.021 0.000 0.823 119 L N 3.227 124.366 121.223 -0.141 0.000 2.189 119 L HA -0.194 4.146 4.340 -0.000 0.000 0.214 119 L C 1.396 178.145 176.870 -0.201 0.000 1.097 119 L CA 1.960 56.579 54.840 -0.369 0.000 0.764 119 L CB -0.935 40.912 42.059 -0.353 0.000 0.900 119 L HN 0.330 nan 8.230 nan 0.000 0.436 120 D N -0.644 119.693 120.400 -0.105 0.000 2.263 120 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 120 D C 1.301 177.552 176.300 -0.081 0.000 0.971 120 D CA 0.764 54.720 54.000 -0.073 0.000 0.867 120 D CB -0.120 40.657 40.800 -0.039 0.000 0.929 120 D HN 0.421 nan 8.370 nan 0.000 0.492 121 N N 0.128 118.775 118.700 -0.089 0.000 2.398 121 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 121 N C 0.208 175.643 175.510 -0.126 0.000 1.122 121 N CA 0.028 53.029 53.050 -0.081 0.000 0.866 121 N CB 0.505 38.964 38.487 -0.047 0.000 0.970 121 N HN 0.153 nan 8.380 nan 0.000 0.462 122 I N 1.429 121.877 120.570 -0.203 0.000 2.396 122 I HA 0.081 4.250 4.170 -0.000 0.000 0.289 122 I C 1.504 177.474 176.117 -0.246 0.000 1.056 122 I CA -0.027 61.081 61.300 -0.319 0.000 1.365 122 I CB 0.558 38.190 38.000 -0.613 0.000 1.407 122 I HN -0.006 nan 8.210 nan 0.000 0.509 123 I N 5.456 125.904 120.570 -0.203 0.000 2.628 123 I HA -0.074 4.096 4.170 -0.000 0.000 0.255 123 I C 0.541 176.580 176.117 -0.129 0.000 1.119 123 I CA 0.573 61.793 61.300 -0.132 0.000 1.448 123 I CB 0.104 38.053 38.000 -0.085 0.000 1.133 123 I HN 0.688 nan 8.210 nan 0.000 0.438 124 N N -0.793 117.814 118.700 -0.154 0.000 2.902 124 N HA 0.302 5.041 4.740 -0.000 0.000 0.268 124 N C 0.049 175.455 175.510 -0.172 0.000 1.450 124 N CA -0.791 52.180 53.050 -0.131 0.000 0.819 124 N CB 0.654 39.111 38.487 -0.051 0.000 1.540 124 N HN -0.159 nan 8.380 nan 0.000 0.545 125 L N -0.924 120.185 121.223 -0.191 0.000 2.275 125 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 125 L C 1.234 178.074 176.870 -0.051 0.000 1.119 125 L CA 1.150 55.928 54.840 -0.104 0.000 0.790 125 L CB -0.567 41.316 42.059 -0.293 0.000 0.919 125 L HN 0.562 nan 8.230 nan 0.000 0.443 126 Y N -0.103 120.214 120.300 0.028 0.000 2.352 126 Y HA -0.206 4.344 4.550 -0.000 0.000 0.292 126 Y C 2.358 178.291 175.900 0.056 0.000 1.136 126 Y CA 0.403 58.532 58.100 0.048 0.000 1.227 126 Y CB -0.181 38.281 38.460 0.002 0.000 0.991 126 Y HN 0.215 nan 8.280 nan 0.000 0.545 127 D N -0.022 120.431 120.400 0.088 0.000 2.117 127 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 127 D C 1.802 178.150 176.300 0.081 0.000 0.987 127 D CA 1.372 55.378 54.000 0.010 0.000 0.829 127 D CB -0.450 40.227 40.800 -0.205 0.000 0.961 127 D HN 0.253 nan 8.370 nan 0.000 0.460 128 F N 1.259 121.294 119.950 0.141 0.000 2.134 128 F HA -0.065 4.461 4.527 -0.000 0.000 0.299 128 F C 2.479 178.346 175.800 0.112 0.000 1.097 128 F CA 0.785 58.886 58.000 0.168 0.000 1.264 128 F CB -0.546 38.552 39.000 0.163 0.000 1.001 128 F HN -0.025 nan 8.300 nan 0.000 0.479 129 E N -0.607 119.774 120.200 0.300 0.000 2.058 129 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 129 E C 2.247 178.788 176.600 -0.098 0.000 0.997 129 E CA 1.515 57.895 56.400 -0.034 0.000 0.801 129 E CB -0.461 29.347 29.700 0.180 0.000 0.746 129 E HN 0.521 nan 8.360 nan 0.000 0.450 130 Y N 0.514 120.784 120.300 -0.050 0.000 2.070 130 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 130 Y C 1.977 177.778 175.900 -0.166 0.000 1.148 130 Y CA 1.426 59.453 58.100 -0.121 0.000 1.125 130 Y CB -0.269 38.152 38.460 -0.065 0.000 0.975 130 Y HN 0.088 nan 8.280 nan 0.000 0.492 131 L N 0.738 121.823 121.223 -0.229 0.000 2.013 131 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 131 L C 2.759 179.450 176.870 -0.299 0.000 1.073 131 L CA 2.062 56.744 54.840 -0.263 0.000 0.753 131 L CB -1.977 40.108 42.059 0.042 0.000 0.890 131 L HN 0.468 nan 8.230 nan 0.000 0.432 132 A N -0.822 121.887 122.820 -0.185 0.000 1.933 132 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 132 A C 2.479 179.831 177.584 -0.387 0.000 1.175 132 A CA 1.870 53.828 52.037 -0.130 0.000 0.628 132 A CB -0.785 18.256 19.000 0.068 0.000 0.814 132 A HN 0.569 nan 8.150 nan 0.000 0.444 133 S N -1.028 114.163 115.700 -0.849 0.000 2.419 133 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 133 S C 1.685 175.689 174.600 -0.994 0.000 1.016 133 S CA 1.380 58.614 58.200 -1.610 0.000 0.974 133 S CB -0.246 61.959 63.200 -1.658 0.000 0.786 133 S HN 0.552 nan 8.310 nan 0.000 0.492 134 Q N 0.963 120.334 119.800 -0.714 0.000 2.376 134 Q HA 0.121 4.460 4.340 -0.000 0.000 0.206 134 Q C 2.090 177.896 176.000 -0.324 0.000 0.921 134 Q CA 1.560 57.060 55.803 -0.505 0.000 0.911 134 Q CB -0.206 28.211 28.738 -0.535 0.000 1.032 134 Q HN 0.914 nan 8.270 nan 0.000 0.510 135 T N -3.075 111.314 114.554 -0.276 0.000 2.990 135 T HA 0.295 4.645 4.350 -0.000 0.000 0.249 135 T C 1.071 175.717 174.700 -0.090 0.000 1.039 135 T CA -0.187 61.818 62.100 -0.160 0.000 1.036 135 T CB 0.140 68.926 68.868 -0.137 0.000 0.994 135 T HN -0.065 nan 8.240 nan 0.000 0.489 136 L N 3.160 124.349 121.223 -0.056 0.000 2.466 136 L HA 0.373 4.713 4.340 -0.000 0.000 0.257 136 L C 1.155 178.033 176.870 0.013 0.000 1.189 136 L CA -0.832 54.031 54.840 0.038 0.000 0.813 136 L CB 0.530 42.698 42.059 0.182 0.000 1.118 136 L HN 0.291 nan 8.230 nan 0.000 0.471 137 T N -1.955 112.608 114.554 0.014 0.000 2.856 137 T HA 0.093 4.442 4.350 -0.000 0.000 0.306 137 T C 0.914 175.632 174.700 0.029 0.000 1.062 137 T CA -0.591 61.503 62.100 -0.010 0.000 1.083 137 T CB 0.747 69.591 68.868 -0.041 0.000 0.984 137 T HN 0.524 nan 8.240 nan 0.000 0.542 138 K N 0.139 120.546 120.400 0.011 0.000 2.103 138 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 138 K C 2.489 179.117 176.600 0.047 0.000 1.048 138 K CA 1.285 57.608 56.287 0.060 0.000 0.930 138 K CB -0.150 32.361 32.500 0.017 0.000 0.716 138 K HN 0.579 nan 8.250 nan 0.000 0.444 139 Q N 0.878 120.649 119.800 -0.049 0.000 2.050 139 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 139 Q C 2.072 178.032 176.000 -0.066 0.000 0.980 139 Q CA 1.852 57.599 55.803 -0.093 0.000 0.840 139 Q CB -0.105 28.490 28.738 -0.238 0.000 0.898 139 Q HN 0.315 nan 8.270 nan 0.000 0.424 140 A N 0.892 123.661 122.820 -0.086 0.000 1.898 140 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 140 A C 1.918 179.403 177.584 -0.165 0.000 1.181 140 A CA 1.224 53.128 52.037 -0.221 0.000 0.620 140 A CB -1.446 17.447 19.000 -0.177 0.000 0.819 140 A HN 0.764 nan 8.150 nan 0.000 0.442 141 W N 0.782 122.025 121.300 -0.096 0.000 2.358 141 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 141 W C 2.167 178.707 176.519 0.037 0.000 1.208 141 W CA 1.764 59.119 57.345 0.015 0.000 1.274 141 W CB -0.186 29.269 29.460 -0.009 0.000 1.138 141 W HN 0.419 nan 8.180 nan 0.000 0.515 142 A N 0.062 122.826 122.820 -0.095 0.000 1.873 142 A HA -0.285 4.035 4.320 -0.000 0.000 0.215 142 A C 1.849 179.324 177.584 -0.182 0.000 1.186 142 A CA 1.686 53.614 52.037 -0.182 0.000 0.616 142 A CB -1.806 17.168 19.000 -0.044 0.000 0.823 142 A HN 0.529 nan 8.150 nan 0.000 0.442 143 Y N -0.917 119.249 120.300 -0.223 0.000 2.207 143 Y HA -0.292 4.258 4.550 -0.000 0.000 0.287 143 Y C 2.155 177.991 175.900 -0.107 0.000 1.156 143 Y CA 2.072 60.057 58.100 -0.191 0.000 1.182 143 Y CB -0.321 38.004 38.460 -0.225 0.000 0.979 143 Y HN 0.456 nan 8.280 nan 0.000 0.521 144 Y N -1.072 119.133 120.300 -0.158 0.000 2.206 144 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 144 Y C 2.765 178.443 175.900 -0.369 0.000 1.123 144 Y CA 0.581 58.536 58.100 -0.243 0.000 1.142 144 Y CB -0.251 38.214 38.460 0.009 0.000 1.006 144 Y HN 0.216 nan 8.280 nan 0.000 0.518 145 S N -0.110 115.378 115.700 -0.353 0.000 2.528 145 S HA -0.018 4.452 4.470 -0.000 0.000 0.219 145 S C 0.857 175.210 174.600 -0.412 0.000 0.985 145 S CA -0.055 57.852 58.200 -0.489 0.000 0.914 145 S CB -0.655 61.833 63.200 -1.188 0.000 0.776 145 S HN 0.256 nan 8.310 nan 0.000 0.526 146 S N 0.542 116.016 115.700 -0.377 0.000 2.593 146 S HA 0.687 5.157 4.470 -0.000 0.000 0.269 146 S C 0.407 174.796 174.600 -0.352 0.000 1.334 146 S CA -0.235 57.787 58.200 -0.297 0.000 1.015 146 S CB 0.992 64.057 63.200 -0.225 0.000 0.912 146 S HN 0.593 nan 8.310 nan 0.000 0.541 147 G N -0.370 108.272 108.800 -0.264 0.000 2.816 147 G HA2 0.712 4.672 3.960 -0.000 0.000 0.288 147 G HA3 0.712 4.672 3.960 -0.000 0.000 0.288 147 G C -0.695 174.129 174.900 -0.127 0.000 1.334 147 G CA -0.822 44.135 45.100 -0.239 0.000 0.978 147 G HN 1.136 nan 8.290 nan 0.000 0.493 148 A N 0.126 122.893 122.820 -0.089 0.000 2.354 148 A HA 0.538 4.858 4.320 -0.000 0.000 0.269 148 A C 1.188 178.754 177.584 -0.029 0.000 1.109 148 A CA 0.122 52.124 52.037 -0.059 0.000 0.800 148 A CB -0.148 18.822 19.000 -0.050 0.000 1.045 148 A HN 0.912 nan 8.150 nan 0.000 0.489 149 N N 1.061 119.755 118.700 -0.011 0.000 1.320 149 N HA -0.238 4.502 4.740 -0.000 0.000 0.139 149 N C 0.149 175.671 175.510 0.020 0.000 0.550 149 N CA 2.042 55.102 53.050 0.017 0.000 1.036 149 N CB -0.848 37.665 38.487 0.043 0.000 1.344 149 N HN 0.813 nan 8.380 nan 0.000 0.468 150 D N 2.809 123.227 120.400 0.030 0.000 2.336 150 D HA 0.038 4.678 4.640 -0.000 0.000 0.229 150 D C -0.004 176.294 176.300 -0.004 0.000 1.061 150 D CA 0.387 54.404 54.000 0.028 0.000 0.875 150 D CB -0.230 40.610 40.800 0.066 0.000 0.904 150 D HN 0.475 nan 8.370 nan 0.000 0.525 151 E N -0.637 119.552 120.200 -0.018 0.000 2.586 151 E HA -0.193 4.157 4.350 -0.000 0.000 0.259 151 E C 1.129 177.712 176.600 -0.029 0.000 1.107 151 E CA -0.205 56.201 56.400 0.010 0.000 0.754 151 E CB -1.459 28.284 29.700 0.071 0.000 1.335 151 E HN 0.167 nan 8.360 nan 0.000 0.411 152 V N -0.432 119.383 119.914 -0.164 0.000 2.283 152 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 152 V C 2.375 178.328 176.094 -0.234 0.000 1.039 152 V CA 2.433 64.570 62.300 -0.272 0.000 1.016 152 V CB -0.382 31.049 31.823 -0.653 0.000 0.650 152 V HN 0.374 nan 8.190 nan 0.000 0.449 153 T N -0.914 113.491 114.554 -0.248 0.000 2.746 153 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 153 T C 1.879 176.577 174.700 -0.003 0.000 1.039 153 T CA 2.066 64.090 62.100 -0.127 0.000 1.142 153 T CB -0.389 68.426 68.868 -0.088 0.000 0.866 153 T HN 0.699 nan 8.240 nan 0.000 0.444 154 H N 1.617 120.643 119.070 -0.073 0.000 2.319 154 H HA -0.032 4.524 4.556 -0.000 0.000 0.297 154 H C 2.340 177.666 175.328 -0.002 0.000 1.097 154 H CA 1.810 57.840 56.048 -0.031 0.000 1.285 154 H CB -0.129 29.608 29.762 -0.041 0.000 1.368 154 H HN 0.243 nan 8.280 nan 0.000 0.495 155 R N -0.474 119.919 120.500 -0.178 0.000 2.073 155 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 155 R C 2.324 178.575 176.300 -0.082 0.000 1.120 155 R CA 1.204 57.184 56.100 -0.201 0.000 0.967 155 R CB -0.114 30.108 30.300 -0.130 0.000 0.862 155 R HN 0.344 nan 8.270 nan 0.000 0.436 156 E N 1.210 121.367 120.200 -0.071 0.000 2.209 156 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 156 E C 1.342 177.927 176.600 -0.027 0.000 0.993 156 E CA 1.360 57.727 56.400 -0.054 0.000 0.819 156 E CB -0.178 29.480 29.700 -0.070 0.000 0.745 156 E HN 0.186 nan 8.360 nan 0.000 0.477 157 N N -0.260 118.446 118.700 0.011 0.000 2.104 157 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 157 N C 1.687 177.289 175.510 0.154 0.000 1.024 157 N CA 1.642 54.734 53.050 0.071 0.000 0.853 157 N CB -0.612 37.947 38.487 0.120 0.000 1.008 157 N HN 0.423 nan 8.380 nan 0.000 0.424 158 H N 0.754 119.847 119.070 0.039 0.000 2.343 158 H HA 0.182 4.738 4.556 -0.000 0.000 0.303 158 H C 1.557 176.870 175.328 -0.026 0.000 1.068 158 H CA 1.595 57.681 56.048 0.062 0.000 1.359 158 H CB -0.248 29.478 29.762 -0.061 0.000 1.402 158 H HN 0.269 nan 8.280 nan 0.000 0.515 159 N N -0.074 118.511 118.700 -0.193 0.000 2.104 159 N HA -0.174 4.565 4.740 -0.000 0.000 0.190 159 N C 1.967 177.357 175.510 -0.200 0.000 1.024 159 N CA 0.758 53.635 53.050 -0.287 0.000 0.853 159 N CB -0.165 38.249 38.487 -0.121 0.000 1.008 159 N HN 0.435 nan 8.380 nan 0.000 0.424 160 A N 0.584 123.324 122.820 -0.133 0.000 2.024 160 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 160 A C 1.575 179.061 177.584 -0.163 0.000 1.164 160 A CA 1.164 53.118 52.037 -0.137 0.000 0.643 160 A CB -0.837 18.060 19.000 -0.172 0.000 0.806 160 A HN 0.368 nan 8.150 nan 0.000 0.451 161 Y N -0.493 119.731 120.300 -0.126 0.000 2.333 161 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 161 Y C 2.211 178.113 175.900 0.003 0.000 1.144 161 Y CA 1.814 59.872 58.100 -0.069 0.000 1.228 161 Y CB -0.409 38.004 38.460 -0.078 0.000 0.985 161 Y HN 0.564 nan 8.280 nan 0.000 0.542 162 H N -0.934 118.080 119.070 -0.094 0.000 2.556 162 H HA 0.097 4.653 4.556 -0.000 0.000 0.268 162 H C 1.361 176.678 175.328 -0.018 0.000 0.996 162 H CA -0.041 55.936 56.048 -0.119 0.000 1.157 162 H CB 0.232 29.938 29.762 -0.094 0.000 1.355 162 H HN 0.287 nan 8.280 nan 0.000 0.597 163 R N 0.578 121.138 120.500 0.101 0.000 2.317 163 R HA 0.201 4.541 4.340 -0.000 0.000 0.208 163 R C -0.121 176.251 176.300 0.119 0.000 0.914 163 R CA 0.176 56.345 56.100 0.115 0.000 1.060 163 R CB 0.633 30.957 30.300 0.040 0.000 1.015 163 R HN 0.185 nan 8.270 nan 0.000 0.498 164 I N 0.799 121.391 120.570 0.038 0.000 2.433 164 I HA 0.300 4.469 4.170 -0.000 0.000 0.292 164 I C -0.564 175.465 176.117 -0.147 0.000 1.001 164 I CA -0.735 60.556 61.300 -0.015 0.000 1.119 164 I CB 1.362 39.293 38.000 -0.115 0.000 1.289 164 I HN -0.225 nan 8.210 nan 0.000 0.438 165 F N 4.395 124.216 119.950 -0.215 0.000 2.613 165 F HA 0.591 5.118 4.527 -0.000 0.000 0.342 165 F C -0.205 175.448 175.800 -0.244 0.000 1.066 165 F CA -0.609 57.240 58.000 -0.251 0.000 1.002 165 F CB 1.192 40.136 39.000 -0.092 0.000 1.319 165 F HN 0.092 nan 8.300 nan 0.000 0.495 166 F N 0.240 120.282 119.950 0.154 0.000 2.470 166 F HA 0.503 5.030 4.527 -0.000 0.000 0.329 166 F C -0.073 175.788 175.800 0.102 0.000 1.072 166 F CA -1.107 56.948 58.000 0.091 0.000 0.989 166 F CB 1.347 40.370 39.000 0.039 0.000 1.193 166 F HN 0.111 nan 8.300 nan 0.000 0.481 167 K N 3.123 123.705 120.400 0.304 0.000 2.762 167 K HA 0.273 4.593 4.320 -0.000 0.000 0.180 167 K C -2.667 174.004 176.600 0.119 0.000 1.067 167 K CA -1.619 54.770 56.287 0.170 0.000 0.973 167 K CB 0.729 33.306 32.500 0.129 0.000 1.290 167 K HN 0.240 nan 8.250 nan 0.000 0.604 168 P HA 0.065 nan 4.420 nan 0.000 0.275 168 P C -0.873 176.437 177.300 0.016 0.000 1.228 168 P CA -0.287 62.823 63.100 0.017 0.000 0.786 168 P CB 1.001 32.690 31.700 -0.018 0.000 0.927 169 K N 2.255 122.655 120.400 -0.001 0.000 2.156 169 K HA 0.431 4.751 4.320 -0.000 0.000 0.271 169 K C 0.373 176.971 176.600 -0.003 0.000 0.995 169 K CA -0.682 55.607 56.287 0.003 0.000 0.890 169 K CB 0.575 33.076 32.500 0.002 0.000 1.073 169 K HN 0.393 nan 8.250 nan 0.000 0.454 170 I N -1.069 119.502 120.570 0.002 0.000 3.100 170 I HA 0.329 4.499 4.170 -0.000 0.000 0.312 170 I C 0.272 176.389 176.117 0.000 0.000 1.063 170 I CA -0.934 60.366 61.300 -0.000 0.000 1.031 170 I CB 0.437 38.439 38.000 0.003 0.000 1.243 170 I HN 0.646 nan 8.210 nan 0.000 0.483 171 L N 0.076 121.299 121.223 -0.000 0.000 3.717 171 L HA -0.139 4.201 4.340 -0.000 0.000 0.414 171 L C -0.807 176.063 176.870 -0.000 0.000 1.228 171 L CA -0.038 54.802 54.840 0.000 0.000 0.918 171 L CB -1.675 40.386 42.059 0.002 0.000 1.865 171 L HN 0.520 nan 8.230 nan 0.000 0.922 172 V N -0.616 119.297 119.914 -0.003 0.000 2.555 172 V HA 0.294 4.414 4.120 -0.000 0.000 0.302 172 V C 0.386 176.477 176.094 -0.003 0.000 1.038 172 V CA -0.561 61.738 62.300 -0.003 0.000 0.887 172 V CB 2.030 33.851 31.823 -0.004 0.000 0.991 172 V HN 0.142 nan 8.190 nan 0.000 0.434 173 D N 3.716 124.115 120.400 -0.002 0.000 2.349 173 D HA 0.076 4.716 4.640 -0.000 0.000 0.266 173 D C 0.439 176.738 176.300 -0.003 0.000 1.293 173 D CA 0.179 54.178 54.000 -0.001 0.000 0.926 173 D CB 1.217 42.017 40.800 0.000 0.000 1.090 173 D HN 0.444 nan 8.370 nan 0.000 0.502 174 V N 2.306 122.218 119.914 -0.004 0.000 2.854 174 V HA 0.327 4.447 4.120 -0.000 0.000 0.366 174 V C 1.691 177.783 176.094 -0.004 0.000 1.322 174 V CA -0.612 61.685 62.300 -0.006 0.000 1.243 174 V CB 0.093 31.908 31.823 -0.013 0.000 1.337 174 V HN 0.401 nan 8.190 nan 0.000 0.585 175 R N 1.013 121.512 120.500 -0.001 0.000 2.081 175 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 175 R C 0.486 176.788 176.300 0.002 0.000 1.131 175 R CA 1.118 57.218 56.100 0.000 0.000 0.960 175 R CB 0.210 30.511 30.300 0.001 0.000 0.856 175 R HN 0.375 nan 8.270 nan 0.000 0.436 176 K N 0.515 120.917 120.400 0.003 0.000 2.206 176 K HA 0.263 4.583 4.320 -0.000 0.000 0.264 176 K C -1.237 175.368 176.600 0.008 0.000 0.967 176 K CA -0.624 55.666 56.287 0.006 0.000 0.844 176 K CB 1.998 34.502 32.500 0.007 0.000 1.099 176 K HN 0.093 nan 8.250 nan 0.000 0.441 177 V N -1.205 118.716 119.914 0.011 0.000 3.007 177 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 177 V C -1.173 174.934 176.094 0.022 0.000 1.120 177 V CA -0.803 61.505 62.300 0.013 0.000 0.980 177 V CB 2.405 34.233 31.823 0.009 0.000 1.033 177 V HN 0.736 nan 8.190 nan 0.000 0.429 178 D N 2.432 122.848 120.400 0.027 0.000 2.863 178 D HA 0.455 5.095 4.640 -0.000 0.000 0.245 178 D C 0.071 176.395 176.300 0.041 0.000 1.211 178 D CA -0.364 53.658 54.000 0.037 0.000 0.888 178 D CB 2.336 43.161 40.800 0.043 0.000 1.483 178 D HN 0.876 nan 8.370 nan 0.000 0.533 179 I N 1.057 121.653 120.570 0.042 0.000 3.927 179 I HA 0.217 4.387 4.170 -0.000 0.000 0.332 179 I C 0.456 176.586 176.117 0.021 0.000 1.485 179 I CA -0.495 60.831 61.300 0.044 0.000 1.131 179 I CB 0.330 38.366 38.000 0.061 0.000 1.092 179 I HN 0.082 nan 8.210 nan 0.000 0.410 180 S N 0.087 115.798 115.700 0.019 0.000 2.632 180 S HA 0.709 5.179 4.470 -0.000 0.000 0.267 180 S C 0.149 174.733 174.600 -0.026 0.000 1.276 180 S CA 0.045 58.219 58.200 -0.044 0.000 0.998 180 S CB 2.067 65.285 63.200 0.030 0.000 0.953 180 S HN 0.426 nan 8.310 nan 0.000 0.547 181 T N -0.526 113.956 114.554 -0.120 0.000 2.647 181 T HA 0.396 4.746 4.350 -0.000 0.000 0.302 181 T C -2.554 172.110 174.700 -0.061 0.000 1.389 181 T CA -0.436 61.651 62.100 -0.022 0.000 1.037 181 T CB 0.951 69.834 68.868 0.024 0.000 1.755 181 T HN 0.950 nan 8.240 nan 0.000 0.467 182 D N 0.939 121.362 120.400 0.039 0.000 2.671 182 D HA 0.552 5.192 4.640 -0.000 0.000 0.232 182 D C -1.159 175.224 176.300 0.138 0.000 1.114 182 D CA -0.670 53.376 54.000 0.077 0.000 0.858 182 D CB 1.913 42.778 40.800 0.109 0.000 1.544 182 D HN 0.583 nan 8.370 nan 0.000 0.471 183 M N 1.772 121.497 119.600 0.209 0.000 2.224 183 M HA 0.181 4.661 4.480 -0.000 0.000 0.281 183 M C -0.820 175.670 176.300 0.317 0.000 1.025 183 M CA -0.868 54.643 55.300 0.352 0.000 0.954 183 M CB 2.208 35.154 32.600 0.577 0.000 1.639 183 M HN 0.263 nan 8.290 nan 0.000 0.461 184 L N 3.001 124.368 121.223 0.240 0.000 3.678 184 L HA -0.231 4.109 4.340 -0.000 0.000 0.425 184 L C 1.076 178.020 176.870 0.124 0.000 1.240 184 L CA 1.918 56.835 54.840 0.129 0.000 0.876 184 L CB -2.387 39.696 42.059 0.040 0.000 1.766 184 L HN 1.217 nan 8.230 nan 0.000 0.917 185 G N -2.234 106.634 108.800 0.114 0.000 2.179 185 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 185 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 185 G C 0.486 175.456 174.900 0.116 0.000 0.977 185 G CA 0.458 45.617 45.100 0.098 0.000 0.641 185 G HN 0.708 nan 8.290 nan 0.000 0.533 186 S N -0.712 115.077 115.700 0.150 0.000 2.536 186 S HA 0.583 5.053 4.470 -0.000 0.000 0.298 186 S C -0.483 174.200 174.600 0.137 0.000 1.083 186 S CA -0.615 57.669 58.200 0.140 0.000 0.995 186 S CB 1.746 65.029 63.200 0.138 0.000 1.058 186 S HN 0.578 nan 8.310 nan 0.000 0.488 187 H N 1.299 120.398 119.070 0.048 0.000 2.683 187 H HA 0.551 5.107 4.556 -0.000 0.000 0.339 187 H C -0.863 174.473 175.328 0.014 0.000 1.081 187 H CA 0.147 56.215 56.048 0.033 0.000 1.432 187 H CB 0.352 30.124 29.762 0.016 0.000 1.462 187 H HN 0.262 nan 8.280 nan 0.000 0.557 188 V N 4.992 124.530 119.914 -0.626 0.000 2.735 188 V HA 0.090 4.210 4.120 -0.000 0.000 0.310 188 V C 0.357 176.140 176.094 -0.518 0.000 1.061 188 V CA -0.795 61.256 62.300 -0.414 0.000 0.913 188 V CB 2.135 33.835 31.823 -0.205 0.000 1.005 188 V HN 0.873 nan 8.190 nan 0.000 0.428 189 D N 1.302 121.523 120.400 -0.297 0.000 2.269 189 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 189 D C 0.511 176.702 176.300 -0.181 0.000 0.963 189 D CA 1.298 55.188 54.000 -0.183 0.000 0.864 189 D CB 0.433 41.163 40.800 -0.117 0.000 0.936 189 D HN 0.515 nan 8.370 nan 0.000 0.505 190 V N -3.327 116.429 119.914 -0.264 0.000 3.160 190 V HA 0.506 4.625 4.120 -0.000 0.000 0.310 190 V C -2.628 173.353 176.094 -0.189 0.000 1.181 190 V CA -1.673 60.465 62.300 -0.271 0.000 1.047 190 V CB 2.536 33.950 31.823 -0.681 0.000 1.068 190 V HN -0.318 nan 8.190 nan 0.000 0.441 191 P HA 0.289 nan 4.420 nan 0.000 0.263 191 P C -0.493 176.971 177.300 0.273 0.000 1.448 191 P CA 0.139 63.317 63.100 0.131 0.000 0.983 191 P CB -0.444 31.356 31.700 0.165 0.000 1.481 192 F N 0.040 120.078 119.950 0.147 0.000 2.631 192 F HA 0.794 5.321 4.527 -0.000 0.000 0.328 192 F C -0.930 174.959 175.800 0.148 0.000 1.067 192 F CA -1.855 56.219 58.000 0.124 0.000 0.969 192 F CB 0.907 39.930 39.000 0.038 0.000 1.332 192 F HN -0.152 nan 8.300 nan 0.000 0.490 193 Y N -1.424 119.032 120.300 0.261 0.000 2.638 193 Y HA 0.738 5.288 4.550 -0.000 0.000 0.335 193 Y C -1.984 173.877 175.900 -0.064 0.000 1.155 193 Y CA -2.041 56.040 58.100 -0.031 0.000 1.046 193 Y CB 0.873 39.275 38.460 -0.095 0.000 1.303 193 Y HN 0.555 nan 8.280 nan 0.000 0.460 194 V N 2.485 122.305 119.914 -0.158 0.000 2.406 194 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 194 V C 0.315 176.375 176.094 -0.057 0.000 1.043 194 V CA -0.229 61.857 62.300 -0.356 0.000 0.915 194 V CB 0.891 32.316 31.823 -0.663 0.000 0.988 194 V HN 0.852 nan 8.190 nan 0.000 0.466 195 S N 3.870 119.536 115.700 -0.056 0.000 2.632 195 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 195 S C 0.451 174.986 174.600 -0.108 0.000 1.260 195 S CA -0.195 58.006 58.200 0.002 0.000 1.010 195 S CB 1.096 64.281 63.200 -0.026 0.000 0.965 195 S HN 1.107 nan 8.310 nan 0.000 0.534 196 A N 2.606 125.335 122.820 -0.152 0.000 2.511 196 A HA 0.498 4.818 4.320 -0.000 0.000 0.242 196 A C 0.427 177.920 177.584 -0.152 0.000 1.069 196 A CA 0.305 52.235 52.037 -0.178 0.000 0.763 196 A CB -0.494 18.362 19.000 -0.240 0.000 1.001 196 A HN 1.038 nan 8.150 nan 0.000 0.498 197 T N -0.536 113.952 114.554 -0.109 0.000 3.041 197 T HA 0.692 5.042 4.350 -0.000 0.000 0.321 197 T C -0.349 174.359 174.700 0.013 0.000 1.184 197 T CA -0.037 62.028 62.100 -0.058 0.000 1.050 197 T CB 1.164 69.969 68.868 -0.105 0.000 1.159 197 T HN 1.693 nan 8.240 nan 0.000 0.469 198 A N 3.131 126.015 122.820 0.106 0.000 2.272 198 A HA 0.778 5.098 4.320 -0.000 0.000 0.275 198 A C 1.034 178.720 177.584 0.170 0.000 1.096 198 A CA -0.907 51.197 52.037 0.111 0.000 0.822 198 A CB -0.309 18.764 19.000 0.123 0.000 1.088 198 A HN 1.703 nan 8.150 nan 0.000 0.495 199 L N -0.924 120.317 121.223 0.030 0.000 3.634 199 L HA -0.257 4.083 4.340 -0.000 0.000 0.423 199 L C 1.197 178.160 176.870 0.155 0.000 1.253 199 L CA -0.025 54.807 54.840 -0.012 0.000 0.885 199 L CB -2.205 39.707 42.059 -0.246 0.000 1.789 199 L HN 0.824 nan 8.230 nan 0.000 0.904 200 C N -0.725 118.636 119.300 0.102 0.000 2.432 200 C HA -0.124 4.336 4.460 -0.000 0.000 0.282 200 C C 2.437 177.498 174.990 0.119 0.000 1.388 200 C CA 1.047 60.133 59.018 0.114 0.000 1.777 200 C CB -0.571 27.180 27.740 0.020 0.000 1.882 200 C HN 0.525 nan 8.230 nan 0.000 0.520 201 K N 0.569 120.998 120.400 0.047 0.000 2.362 201 K HA -0.014 4.306 4.320 -0.000 0.000 0.200 201 K C 1.726 178.348 176.600 0.036 0.000 1.046 201 K CA 0.706 57.005 56.287 0.021 0.000 0.952 201 K CB -0.132 32.345 32.500 -0.037 0.000 0.753 201 K HN 0.542 nan 8.250 nan 0.000 0.466 202 L N -0.462 120.793 121.223 0.054 0.000 2.017 202 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 202 L C 2.340 179.256 176.870 0.076 0.000 1.073 202 L CA 1.629 56.470 54.840 0.002 0.000 0.745 202 L CB -0.436 41.526 42.059 -0.161 0.000 0.894 202 L HN 0.322 nan 8.230 nan 0.000 0.432 203 G N -1.853 107.089 108.800 0.236 0.000 2.662 203 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 203 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 203 G C 0.597 175.584 174.900 0.145 0.000 1.141 203 G CA -0.017 45.234 45.100 0.252 0.000 0.797 203 G HN 0.212 nan 8.290 nan 0.000 0.531 204 N N 0.219 118.989 118.700 0.116 0.000 2.790 204 N HA 0.296 5.036 4.740 -0.000 0.000 0.256 204 N C -2.072 173.464 175.510 0.044 0.000 1.409 204 N CA -1.803 51.286 53.050 0.065 0.000 0.799 204 N CB 1.968 40.488 38.487 0.055 0.000 1.170 204 N HN -0.144 nan 8.380 nan 0.000 0.507 205 P HA -0.119 nan 4.420 nan 0.000 0.216 205 P C 1.441 178.748 177.300 0.012 0.000 1.153 205 P CA 0.654 63.765 63.100 0.018 0.000 0.858 205 P CB 0.562 32.272 31.700 0.018 0.000 0.789 206 L N -1.084 120.149 121.223 0.016 0.000 2.156 206 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 206 L C 2.005 178.882 176.870 0.012 0.000 1.095 206 L CA 1.937 56.785 54.840 0.014 0.000 0.770 206 L CB -1.039 41.029 42.059 0.016 0.000 0.914 206 L HN -0.035 nan 8.230 nan 0.000 0.439 207 E N -2.037 118.172 120.200 0.014 0.000 2.414 207 E HA 0.246 4.595 4.350 -0.000 0.000 0.208 207 E C 1.448 178.052 176.600 0.007 0.000 0.820 207 E CA 0.724 57.130 56.400 0.010 0.000 1.143 207 E CB -0.001 29.707 29.700 0.012 0.000 1.150 207 E HN 0.194 nan 8.360 nan 0.000 0.540 208 G N 2.548 111.355 108.800 0.013 0.000 2.672 208 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.324 208 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.324 208 G C 0.923 175.822 174.900 -0.002 0.000 1.286 208 G CA 1.174 46.281 45.100 0.012 0.000 1.004 208 G HN 0.283 nan 8.290 nan 0.000 0.548 209 E N 0.622 120.817 120.200 -0.009 0.000 2.209 209 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 209 E C 2.489 179.074 176.600 -0.026 0.000 0.993 209 E CA 1.611 57.997 56.400 -0.023 0.000 0.819 209 E CB -0.112 29.577 29.700 -0.018 0.000 0.745 209 E HN 0.601 nan 8.360 nan 0.000 0.477 210 K N 0.239 120.631 120.400 -0.014 0.000 2.148 210 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 210 K C 1.291 177.880 176.600 -0.019 0.000 1.050 210 K CA 1.203 57.481 56.287 -0.015 0.000 0.942 210 K CB 0.042 32.539 32.500 -0.005 0.000 0.724 210 K HN 0.052 nan 8.250 nan 0.000 0.446 211 D N 0.163 120.556 120.400 -0.013 0.000 2.269 211 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 211 D C 1.710 177.995 176.300 -0.025 0.000 0.963 211 D CA 0.492 54.487 54.000 -0.009 0.000 0.864 211 D CB 0.194 40.998 40.800 0.007 0.000 0.936 211 D HN -0.102 nan 8.370 nan 0.000 0.505 212 V N 0.985 120.874 119.914 -0.042 0.000 2.307 212 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 212 V C 2.528 178.565 176.094 -0.094 0.000 1.045 212 V CA 1.654 63.908 62.300 -0.075 0.000 1.024 212 V CB -0.759 31.004 31.823 -0.100 0.000 0.651 212 V HN 0.174 nan 8.190 nan 0.000 0.449 213 A N 0.192 122.964 122.820 -0.081 0.000 1.892 213 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 213 A C 2.369 179.910 177.584 -0.072 0.000 1.188 213 A CA 2.286 54.273 52.037 -0.084 0.000 0.631 213 A CB -0.529 18.435 19.000 -0.060 0.000 0.822 213 A HN 0.535 nan 8.150 nan 0.000 0.447 214 R N -1.202 119.269 120.500 -0.048 0.000 2.062 214 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 214 R C 2.495 178.774 176.300 -0.034 0.000 1.136 214 R CA 1.161 57.241 56.100 -0.034 0.000 0.948 214 R CB -0.798 29.492 30.300 -0.016 0.000 0.845 214 R HN 0.528 nan 8.270 nan 0.000 0.430 215 G N 0.576 109.358 108.800 -0.030 0.000 2.442 215 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 215 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 215 G C 1.394 176.269 174.900 -0.040 0.000 1.141 215 G CA 1.073 46.163 45.100 -0.017 0.000 0.763 215 G HN 0.369 nan 8.290 nan 0.000 0.554 216 C N 0.147 119.392 119.300 -0.092 0.000 2.448 216 C HA 0.296 4.756 4.460 -0.000 0.000 0.280 216 C C 2.716 177.637 174.990 -0.115 0.000 1.398 216 C CA 0.638 59.576 59.018 -0.134 0.000 1.774 216 C CB -0.588 27.026 27.740 -0.210 0.000 1.888 216 C HN 0.522 nan 8.230 nan 0.000 0.519 217 G N -0.265 108.483 108.800 -0.087 0.000 3.274 217 G HA2 0.083 4.043 3.960 -0.000 0.000 0.250 217 G HA3 0.083 4.043 3.960 -0.000 0.000 0.250 217 G C 1.384 176.256 174.900 -0.046 0.000 1.024 217 G CA 0.265 45.321 45.100 -0.075 0.000 0.840 217 G HN 0.672 nan 8.290 nan 0.000 0.522 218 Q N 0.165 119.945 119.800 -0.033 0.000 2.137 218 Q HA 0.203 4.542 4.340 -0.000 0.000 0.198 218 Q C 1.403 177.396 176.000 -0.011 0.000 0.960 218 Q CA 0.868 56.661 55.803 -0.018 0.000 0.847 218 Q CB -0.076 28.657 28.738 -0.008 0.000 0.915 218 Q HN 0.198 nan 8.270 nan 0.000 0.448 219 G N 0.975 109.770 108.800 -0.008 0.000 2.543 219 G HA2 0.298 4.258 3.960 -0.000 0.000 0.290 219 G HA3 0.298 4.258 3.960 -0.000 0.000 0.290 219 G C 0.897 175.795 174.900 -0.004 0.000 1.310 219 G CA 0.028 45.128 45.100 -0.000 0.000 1.025 219 G HN 0.278 nan 8.290 nan 0.000 0.502 220 V N -2.978 116.938 119.914 0.003 0.000 2.759 220 V HA 0.092 4.212 4.120 -0.000 0.000 0.256 220 V C 0.952 177.044 176.094 -0.003 0.000 1.080 220 V CA 1.517 63.818 62.300 0.002 0.000 1.101 220 V CB -1.000 30.828 31.823 0.009 0.000 0.698 220 V HN 0.374 nan 8.190 nan 0.000 0.477 221 T N 2.308 116.859 114.554 -0.004 0.000 2.772 221 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 221 T C -0.370 174.299 174.700 -0.052 0.000 0.994 221 T CA -0.404 61.683 62.100 -0.021 0.000 0.951 221 T CB 1.264 70.135 68.868 0.004 0.000 0.933 221 T HN 0.477 nan 8.240 nan 0.000 0.447 222 K N 2.171 122.518 120.400 -0.089 0.000 2.138 222 K HA 0.740 5.060 4.320 -0.000 0.000 0.263 222 K C -0.832 175.641 176.600 -0.211 0.000 0.965 222 K CA -0.819 55.392 56.287 -0.127 0.000 0.868 222 K CB 1.933 34.368 32.500 -0.108 0.000 1.083 222 K HN 0.264 nan 8.250 nan 0.000 0.443 223 V N 3.614 123.381 119.914 -0.245 0.000 2.680 223 V HA 0.343 4.463 4.120 -0.000 0.000 0.309 223 V C -2.423 173.448 176.094 -0.372 0.000 1.052 223 V CA -2.379 59.715 62.300 -0.343 0.000 0.908 223 V CB 1.939 33.567 31.823 -0.326 0.000 1.001 223 V HN 0.651 nan 8.190 nan 0.000 0.431 224 P HA 0.222 nan 4.420 nan 0.000 0.271 224 P C -1.144 175.804 177.300 -0.588 0.000 1.216 224 P CA -0.139 62.535 63.100 -0.710 0.000 0.776 224 P CB 0.439 31.412 31.700 -1.213 0.000 0.881 225 Q N 3.007 122.468 119.800 -0.564 0.000 2.331 225 Q HA 0.503 4.843 4.340 -0.000 0.000 0.267 225 Q C -1.173 174.635 176.000 -0.320 0.000 1.006 225 Q CA -0.682 54.896 55.803 -0.375 0.000 0.818 225 Q CB 1.094 29.667 28.738 -0.275 0.000 1.276 225 Q HN 0.411 nan 8.270 nan 0.000 0.450 226 M N 5.517 124.987 119.600 -0.217 0.000 2.209 226 M HA 0.434 4.914 4.480 -0.000 0.000 0.355 226 M C -1.382 174.814 176.300 -0.174 0.000 1.171 226 M CA -0.574 54.619 55.300 -0.177 0.000 1.069 226 M CB 0.781 33.225 32.600 -0.261 0.000 1.622 226 M HN 0.661 nan 8.290 nan 0.000 0.459 227 I N 3.323 123.795 120.570 -0.164 0.000 2.321 227 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 227 I C 0.266 176.162 176.117 -0.368 0.000 0.998 227 I CA -0.490 60.706 61.300 -0.174 0.000 1.227 227 I CB 1.775 39.773 38.000 -0.005 0.000 1.368 227 I HN 0.649 nan 8.210 nan 0.000 0.466 228 S N 3.605 119.156 115.700 -0.248 0.000 2.549 228 S HA 0.057 4.527 4.470 -0.000 0.000 0.283 228 S C 1.297 175.766 174.600 -0.218 0.000 1.320 228 S CA -0.226 57.827 58.200 -0.245 0.000 1.058 228 S CB 0.943 64.090 63.200 -0.088 0.000 0.882 228 S HN 0.717 nan 8.310 nan 0.000 0.498 229 T N 4.889 119.318 114.554 -0.209 0.000 2.881 229 T HA -0.013 4.336 4.350 -0.000 0.000 0.270 229 T C 1.105 175.925 174.700 0.200 0.000 1.068 229 T CA 1.225 63.370 62.100 0.075 0.000 1.131 229 T CB -0.271 68.743 68.868 0.243 0.000 0.871 229 T HN 0.620 nan 8.240 nan 0.000 0.479 230 L N 0.821 122.132 121.223 0.147 0.000 2.791 230 L HA 0.435 4.775 4.340 -0.000 0.000 0.239 230 L C 1.027 177.914 176.870 0.029 0.000 1.203 230 L CA -0.773 54.115 54.840 0.080 0.000 1.002 230 L CB -0.495 41.599 42.059 0.058 0.000 1.295 230 L HN 0.085 nan 8.230 nan 0.000 0.504 231 A N 0.411 123.255 122.820 0.041 0.000 2.492 231 A HA 0.117 4.437 4.320 -0.000 0.000 0.236 231 A C 1.406 178.985 177.584 -0.008 0.000 1.078 231 A CA 0.528 52.574 52.037 0.015 0.000 0.773 231 A CB 0.309 19.326 19.000 0.029 0.000 1.023 231 A HN 0.454 nan 8.150 nan 0.000 0.504 232 S N -0.913 114.764 115.700 -0.038 0.000 2.593 232 S HA 0.164 4.634 4.470 -0.000 0.000 0.217 232 S C 0.403 174.981 174.600 -0.037 0.000 0.966 232 S CA 0.089 58.239 58.200 -0.084 0.000 0.914 232 S CB -0.753 62.378 63.200 -0.114 0.000 0.776 232 S HN 0.622 nan 8.310 nan 0.000 0.523 233 C N 2.153 121.454 119.300 0.002 0.000 2.667 233 C HA 0.823 5.283 4.460 -0.000 0.000 0.323 233 C C 0.725 175.749 174.990 0.056 0.000 1.214 233 C CA -0.893 58.137 59.018 0.021 0.000 1.721 233 C CB 1.754 29.503 27.740 0.015 0.000 2.275 233 C HN 0.619 nan 8.230 nan 0.000 0.491 234 S N 2.263 117.998 115.700 0.059 0.000 2.601 234 S HA 0.312 4.782 4.470 -0.000 0.000 0.271 234 S C -1.622 173.028 174.600 0.082 0.000 1.305 234 S CA -0.594 57.654 58.200 0.080 0.000 1.022 234 S CB 0.857 64.091 63.200 0.057 0.000 0.940 234 S HN 0.665 nan 8.310 nan 0.000 0.525 235 P HA -0.139 nan 4.420 nan 0.000 0.218 235 P C 1.188 178.512 177.300 0.040 0.000 1.149 235 P CA 1.154 64.314 63.100 0.099 0.000 0.817 235 P CB -0.026 31.720 31.700 0.076 0.000 0.785 236 E N 1.625 121.836 120.200 0.019 0.000 2.072 236 E HA -0.206 4.143 4.350 -0.000 0.000 0.191 236 E C 1.932 178.537 176.600 0.008 0.000 0.985 236 E CA 1.276 57.678 56.400 0.004 0.000 0.801 236 E CB -1.028 28.670 29.700 -0.004 0.000 0.750 236 E HN 0.550 nan 8.360 nan 0.000 0.452 237 E N 1.280 121.489 120.200 0.015 0.000 2.152 237 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 237 E C 2.366 178.971 176.600 0.008 0.000 0.983 237 E CA 0.730 57.136 56.400 0.010 0.000 0.818 237 E CB -0.481 29.226 29.700 0.013 0.000 0.758 237 E HN 0.245 nan 8.360 nan 0.000 0.467 238 I N 1.092 121.671 120.570 0.016 0.000 2.202 238 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 238 I C 2.465 178.581 176.117 -0.002 0.000 1.091 238 I CA 1.094 62.400 61.300 0.009 0.000 1.368 238 I CB -0.143 37.872 38.000 0.025 0.000 1.058 238 I HN 0.103 nan 8.210 nan 0.000 0.410 239 I N 0.183 120.756 120.570 0.005 0.000 2.439 239 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 239 I C 2.583 178.693 176.117 -0.013 0.000 1.139 239 I CA 1.058 62.355 61.300 -0.006 0.000 1.438 239 I CB -0.273 37.727 38.000 -0.001 0.000 1.085 239 I HN 0.256 nan 8.210 nan 0.000 0.427 240 E N 1.257 121.451 120.200 -0.009 0.000 2.208 240 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 240 E C 2.184 178.777 176.600 -0.012 0.000 0.988 240 E CA 1.034 57.428 56.400 -0.010 0.000 0.828 240 E CB 0.148 29.844 29.700 -0.006 0.000 0.763 240 E HN 0.466 nan 8.360 nan 0.000 0.478 241 A N 1.039 123.851 122.820 -0.012 0.000 2.119 241 A HA 0.158 4.477 4.320 -0.000 0.000 0.217 241 A C 1.338 178.908 177.584 -0.023 0.000 1.153 241 A CA 0.723 52.752 52.037 -0.015 0.000 0.692 241 A CB -0.313 18.679 19.000 -0.013 0.000 0.799 241 A HN 0.229 nan 8.150 nan 0.000 0.458 242 A N 0.832 123.634 122.820 -0.030 0.000 2.526 242 A HA 0.400 4.720 4.320 -0.000 0.000 0.267 242 A C -0.965 176.598 177.584 -0.034 0.000 1.095 242 A CA -0.633 51.380 52.037 -0.041 0.000 0.775 242 A CB -0.097 18.873 19.000 -0.049 0.000 1.036 242 A HN 0.259 nan 8.150 nan 0.000 0.510 243 P HA -0.028 nan 4.420 nan 0.000 0.223 243 P C 0.557 177.841 177.300 -0.026 0.000 1.151 243 P CA 1.167 64.251 63.100 -0.026 0.000 0.787 243 P CB 0.350 32.036 31.700 -0.024 0.000 0.788 244 S N -1.143 114.536 115.700 -0.035 0.000 2.536 244 S HA 0.247 4.717 4.470 -0.000 0.000 0.298 244 S C 0.497 175.076 174.600 -0.035 0.000 1.083 244 S CA -0.707 57.473 58.200 -0.033 0.000 0.995 244 S CB 0.847 64.024 63.200 -0.038 0.000 1.058 244 S HN -0.177 nan 8.310 nan 0.000 0.488 245 D N 2.211 122.595 120.400 -0.026 0.000 2.323 245 D HA 0.084 4.723 4.640 -0.000 0.000 0.209 245 D C 0.918 177.203 176.300 -0.025 0.000 0.973 245 D CA 0.726 54.712 54.000 -0.024 0.000 0.874 245 D CB 0.310 41.101 40.800 -0.015 0.000 0.930 245 D HN 0.542 nan 8.370 nan 0.000 0.521 246 K N 0.808 121.192 120.400 -0.027 0.000 2.444 246 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 246 K C 0.960 177.530 176.600 -0.050 0.000 1.024 246 K CA -0.087 56.186 56.287 -0.023 0.000 1.077 246 K CB 0.346 32.841 32.500 -0.009 0.000 0.833 246 K HN 0.294 nan 8.250 nan 0.000 0.517 247 Q N 1.295 121.051 119.800 -0.073 0.000 2.293 247 Q HA 0.186 4.526 4.340 -0.000 0.000 0.251 247 Q C -0.408 175.502 176.000 -0.151 0.000 0.930 247 Q CA -0.398 55.332 55.803 -0.121 0.000 0.893 247 Q CB 0.902 29.565 28.738 -0.126 0.000 1.215 247 Q HN -0.099 nan 8.270 nan 0.000 0.425 248 I N 2.404 122.831 120.570 -0.237 0.000 2.365 248 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 248 I C -0.029 175.829 176.117 -0.433 0.000 1.004 248 I CA -0.256 60.852 61.300 -0.319 0.000 1.311 248 I CB 1.088 38.813 38.000 -0.459 0.000 1.401 248 I HN 0.788 nan 8.210 nan 0.000 0.491 249 Q N 5.444 125.058 119.800 -0.309 0.000 2.321 249 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 249 Q C -1.441 174.508 176.000 -0.085 0.000 1.032 249 Q CA -0.617 55.035 55.803 -0.252 0.000 0.784 249 Q CB 2.825 31.501 28.738 -0.103 0.000 1.264 249 Q HN 0.441 nan 8.270 nan 0.000 0.448 250 W N 1.487 122.740 121.300 -0.079 0.000 2.639 250 W HA 0.372 5.032 4.660 -0.000 0.000 0.347 250 W C -0.635 175.892 176.519 0.012 0.000 1.067 250 W CA -1.094 56.230 57.345 -0.034 0.000 1.218 250 W CB 0.747 30.091 29.460 -0.192 0.000 1.393 250 W HN 0.571 nan 8.180 nan 0.000 0.557 251 Y N 2.368 122.801 120.300 0.221 0.000 2.335 251 Y HA 0.172 4.721 4.550 -0.000 0.000 0.338 251 Y C 0.364 176.317 175.900 0.089 0.000 0.977 251 Y CA -0.551 57.612 58.100 0.104 0.000 1.114 251 Y CB 1.172 39.681 38.460 0.082 0.000 1.182 251 Y HN 0.215 nan 8.280 nan 0.000 0.463 252 Q N 6.705 126.191 119.800 -0.522 0.000 2.296 252 Q HA 0.254 4.593 4.340 -0.000 0.000 0.257 252 Q C -2.009 173.698 176.000 -0.488 0.000 0.942 252 Q CA -0.625 54.949 55.803 -0.382 0.000 0.939 252 Q CB 1.391 29.880 28.738 -0.414 0.000 1.198 252 Q HN 0.805 nan 8.270 nan 0.000 0.429 253 L N 5.435 126.543 121.223 -0.192 0.000 2.317 253 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 253 L C -1.745 175.075 176.870 -0.084 0.000 1.024 253 L CA -0.437 54.388 54.840 -0.024 0.000 0.810 253 L CB 1.105 43.250 42.059 0.142 0.000 1.240 253 L HN 0.495 nan 8.230 nan 0.000 0.427 254 Y N 4.253 124.616 120.300 0.105 0.000 2.356 254 Y HA 0.429 4.979 4.550 -0.000 0.000 0.334 254 Y C -0.140 175.826 175.900 0.110 0.000 0.958 254 Y CA -0.823 57.335 58.100 0.096 0.000 1.196 254 Y CB 1.645 40.172 38.460 0.112 0.000 1.137 254 Y HN 0.279 nan 8.280 nan 0.000 0.485 255 V N 5.035 125.095 119.914 0.244 0.000 2.529 255 V HA -0.014 4.106 4.120 -0.000 0.000 0.292 255 V C 0.572 176.743 176.094 0.129 0.000 1.028 255 V CA -0.383 62.008 62.300 0.152 0.000 1.074 255 V CB 0.204 32.081 31.823 0.091 0.000 0.958 255 V HN 0.703 nan 8.190 nan 0.000 0.481 256 N N 3.139 121.901 118.700 0.102 0.000 2.503 256 N HA 0.103 4.843 4.740 -0.000 0.000 0.267 256 N C 1.190 176.709 175.510 0.015 0.000 1.214 256 N CA 0.003 53.077 53.050 0.040 0.000 0.959 256 N CB 1.620 40.119 38.487 0.019 0.000 1.142 256 N HN 0.628 nan 8.380 nan 0.000 0.455 257 S N 0.318 116.010 115.700 -0.013 0.000 2.419 257 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 257 S C 0.332 174.929 174.600 -0.005 0.000 1.016 257 S CA 0.732 58.927 58.200 -0.008 0.000 0.974 257 S CB -0.102 63.088 63.200 -0.017 0.000 0.786 257 S HN 0.607 nan 8.310 nan 0.000 0.492 258 D N 1.192 121.583 120.400 -0.014 0.000 2.468 258 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 258 D C 0.800 177.104 176.300 0.007 0.000 1.155 258 D CA -0.358 53.639 54.000 -0.006 0.000 0.924 258 D CB 0.317 41.109 40.800 -0.014 0.000 1.029 258 D HN -0.124 nan 8.370 nan 0.000 0.515 259 R N 2.871 123.378 120.500 0.012 0.000 2.293 259 R HA -0.118 4.222 4.340 -0.000 0.000 0.219 259 R C 1.535 177.846 176.300 0.018 0.000 1.091 259 R CA 0.488 56.600 56.100 0.020 0.000 1.004 259 R CB -0.251 30.060 30.300 0.018 0.000 0.865 259 R HN 0.306 nan 8.270 nan 0.000 0.469 260 K N 1.389 121.795 120.400 0.009 0.000 2.057 260 K HA 0.025 4.344 4.320 -0.000 0.000 0.206 260 K C 1.898 178.499 176.600 0.002 0.000 1.050 260 K CA 1.063 57.352 56.287 0.003 0.000 0.935 260 K CB -0.266 32.232 32.500 -0.003 0.000 0.715 260 K HN 0.106 nan 8.250 nan 0.000 0.439 261 I N 0.326 120.900 120.570 0.006 0.000 2.226 261 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 261 I C 1.780 177.922 176.117 0.042 0.000 1.100 261 I CA 1.553 62.858 61.300 0.009 0.000 1.374 261 I CB -0.473 37.545 38.000 0.029 0.000 1.057 261 I HN 0.199 nan 8.210 nan 0.000 0.413 262 T N -0.366 114.223 114.554 0.059 0.000 2.777 262 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 262 T C 1.542 176.270 174.700 0.047 0.000 1.040 262 T CA 1.785 63.932 62.100 0.078 0.000 1.141 262 T CB -0.345 68.571 68.868 0.081 0.000 0.868 262 T HN 0.379 nan 8.240 nan 0.000 0.444 263 D N 1.036 121.452 120.400 0.027 0.000 2.104 263 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 263 D C 1.747 178.047 176.300 0.000 0.000 0.994 263 D CA 1.135 55.143 54.000 0.013 0.000 0.830 263 D CB -0.130 40.674 40.800 0.007 0.000 0.959 263 D HN 0.172 nan 8.370 nan 0.000 0.452 264 D N -0.371 120.025 120.400 -0.007 0.000 2.117 264 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 264 D C 2.027 178.308 176.300 -0.032 0.000 0.987 264 D CA 0.455 54.441 54.000 -0.023 0.000 0.829 264 D CB -0.440 40.339 40.800 -0.035 0.000 0.961 264 D HN 0.231 nan 8.370 nan 0.000 0.460 265 L N 0.605 121.819 121.223 -0.015 0.000 2.046 265 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 265 L C 2.178 179.003 176.870 -0.076 0.000 1.077 265 L CA 1.311 56.132 54.840 -0.031 0.000 0.747 265 L CB -0.519 41.576 42.059 0.059 0.000 0.896 265 L HN -0.120 nan 8.230 nan 0.000 0.432 266 V N -0.130 119.770 119.914 -0.025 0.000 2.295 266 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 266 V C 2.608 178.671 176.094 -0.053 0.000 1.049 266 V CA 2.169 64.452 62.300 -0.029 0.000 1.024 266 V CB -0.682 31.147 31.823 0.010 0.000 0.648 266 V HN 0.469 nan 8.190 nan 0.000 0.447 267 K N 0.084 120.460 120.400 -0.040 0.000 2.057 267 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 267 K C 2.105 178.669 176.600 -0.059 0.000 1.049 267 K CA 1.752 58.015 56.287 -0.040 0.000 0.931 267 K CB -0.336 32.147 32.500 -0.029 0.000 0.714 267 K HN 0.429 nan 8.250 nan 0.000 0.440 268 N N 1.031 119.684 118.700 -0.079 0.000 2.058 268 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 268 N C 1.763 177.196 175.510 -0.129 0.000 1.037 268 N CA 1.841 54.834 53.050 -0.094 0.000 0.848 268 N CB -0.211 38.217 38.487 -0.098 0.000 1.021 268 N HN 0.078 nan 8.380 nan 0.000 0.422 269 V N -1.227 118.557 119.914 -0.216 0.000 2.490 269 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 269 V C 2.116 178.137 176.094 -0.121 0.000 1.061 269 V CA 2.134 64.277 62.300 -0.261 0.000 1.064 269 V CB -0.915 30.555 31.823 -0.589 0.000 0.670 269 V HN 0.371 nan 8.190 nan 0.000 0.461 270 E N 0.689 120.839 120.200 -0.083 0.000 2.072 270 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 270 E C 2.340 178.924 176.600 -0.028 0.000 0.985 270 E CA 1.385 57.765 56.400 -0.033 0.000 0.801 270 E CB -0.170 29.517 29.700 -0.021 0.000 0.750 270 E HN 0.695 nan 8.360 nan 0.000 0.452 271 K N 0.347 120.724 120.400 -0.039 0.000 2.097 271 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 271 K C 2.069 178.651 176.600 -0.029 0.000 1.049 271 K CA 0.876 57.145 56.287 -0.030 0.000 0.933 271 K CB -0.027 32.453 32.500 -0.033 0.000 0.717 271 K HN 0.206 nan 8.250 nan 0.000 0.442 272 L N -0.523 120.674 121.223 -0.042 0.000 2.456 272 L HA -0.029 4.311 4.340 -0.000 0.000 0.224 272 L C 1.181 178.040 176.870 -0.018 0.000 1.148 272 L CA 0.889 55.709 54.840 -0.034 0.000 0.825 272 L CB -0.076 41.954 42.059 -0.049 0.000 0.937 272 L HN 0.613 nan 8.230 nan 0.000 0.450 273 G N 0.003 108.797 108.800 -0.010 0.000 2.148 273 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.203 273 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.203 273 G C 0.317 175.234 174.900 0.029 0.000 0.993 273 G CA 0.009 45.114 45.100 0.007 0.000 0.661 273 G HN 0.196 nan 8.290 nan 0.000 0.518 274 V N -1.966 117.975 119.914 0.045 0.000 3.096 274 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 274 V C 1.269 177.447 176.094 0.140 0.000 1.088 274 V CA 0.322 62.687 62.300 0.108 0.000 1.129 274 V CB 1.196 33.117 31.823 0.163 0.000 1.014 274 V HN 0.062 nan 8.190 nan 0.000 0.486 275 K N 2.008 122.549 120.400 0.235 0.000 2.374 275 K HA 0.606 4.926 4.320 -0.000 0.000 0.196 275 K C 0.277 177.026 176.600 0.249 0.000 1.023 275 K CA 0.952 57.389 56.287 0.248 0.000 1.103 275 K CB 0.660 33.330 32.500 0.283 0.000 0.848 275 K HN 1.116 nan 8.250 nan 0.000 0.528 276 A N 0.459 123.441 122.820 0.268 0.000 2.567 276 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 276 A C -1.756 175.900 177.584 0.121 0.000 1.048 276 A CA -0.756 51.314 52.037 0.055 0.000 0.661 276 A CB 0.791 19.637 19.000 -0.257 0.000 1.288 276 A HN 0.073 nan 8.150 nan 0.000 0.424 277 L N 0.799 122.013 121.223 -0.015 0.000 2.349 277 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 277 L C -1.527 175.289 176.870 -0.090 0.000 0.996 277 L CA -0.233 54.647 54.840 0.066 0.000 0.825 277 L CB 1.478 43.563 42.059 0.044 0.000 1.243 277 L HN 0.630 nan 8.230 nan 0.000 0.412 278 F N 3.064 122.908 119.950 -0.177 0.000 2.334 278 F HA 0.323 4.849 4.527 -0.000 0.000 0.367 278 F C 0.251 175.940 175.800 -0.186 0.000 1.115 278 F CA -0.654 57.208 58.000 -0.230 0.000 1.116 278 F CB 1.432 40.254 39.000 -0.296 0.000 1.230 278 F HN 0.033 nan 8.300 nan 0.000 0.484 279 V N 3.284 123.167 119.914 -0.051 0.000 2.408 279 V HA 0.178 4.298 4.120 -0.000 0.000 0.267 279 V C 0.377 176.431 176.094 -0.068 0.000 1.047 279 V CA -0.463 61.802 62.300 -0.059 0.000 0.937 279 V CB 0.772 32.560 31.823 -0.057 0.000 0.999 279 V HN 0.668 nan 8.190 nan 0.000 0.472 280 T N 4.826 119.310 114.554 -0.116 0.000 2.761 280 T HA 0.259 4.609 4.350 -0.000 0.000 0.296 280 T C 0.854 175.588 174.700 0.057 0.000 0.934 280 T CA -0.158 61.907 62.100 -0.060 0.000 1.091 280 T CB 1.180 69.928 68.868 -0.200 0.000 0.896 280 T HN 0.729 nan 8.240 nan 0.000 0.515 281 V N 0.004 119.943 119.914 0.042 0.000 3.477 281 V HA 0.247 4.367 4.120 -0.000 0.000 0.297 281 V C 0.916 177.036 176.094 0.043 0.000 1.433 281 V CA -0.217 62.090 62.300 0.013 0.000 1.052 281 V CB -0.061 31.700 31.823 -0.103 0.000 0.895 281 V HN 0.761 nan 8.190 nan 0.000 0.438 282 D N 1.184 121.650 120.400 0.109 0.000 2.388 282 D HA 0.437 5.077 4.640 -0.000 0.000 0.221 282 D C 0.839 177.168 176.300 0.049 0.000 1.133 282 D CA 0.593 54.649 54.000 0.093 0.000 0.831 282 D CB 0.649 41.531 40.800 0.137 0.000 0.962 282 D HN 0.527 nan 8.370 nan 0.000 0.502 283 A N 1.192 124.050 122.820 0.063 0.000 2.663 283 A HA 0.323 4.643 4.320 -0.000 0.000 0.273 283 A C -1.446 176.113 177.584 -0.042 0.000 0.932 283 A CA -0.640 51.377 52.037 -0.033 0.000 1.055 283 A CB 0.481 19.450 19.000 -0.051 0.000 1.206 283 A HN 0.049 nan 8.150 nan 0.000 0.485 284 P HA -0.070 nan 4.420 nan 0.000 0.221 284 P C 0.637 177.904 177.300 -0.054 0.000 1.145 284 P CA 1.327 64.409 63.100 -0.031 0.000 0.795 284 P CB 0.320 32.009 31.700 -0.019 0.000 0.775 285 S N -0.868 114.793 115.700 -0.064 0.000 2.536 285 S HA 0.449 4.918 4.470 -0.000 0.000 0.287 285 S C -0.920 173.620 174.600 -0.100 0.000 1.101 285 S CA -0.891 57.267 58.200 -0.071 0.000 0.950 285 S CB 0.773 63.945 63.200 -0.047 0.000 1.056 285 S HN -0.102 nan 8.310 nan 0.000 0.481 286 L N 4.687 125.844 121.223 -0.110 0.000 2.418 286 L HA 0.501 4.841 4.340 -0.000 0.000 0.274 286 L C 1.018 177.820 176.870 -0.114 0.000 1.135 286 L CA 0.583 55.344 54.840 -0.132 0.000 0.870 286 L CB 0.068 42.049 42.059 -0.129 0.000 1.154 286 L HN 0.828 nan 8.230 nan 0.000 0.462 287 G N 4.424 113.139 108.800 -0.141 0.000 2.432 287 G HA2 0.125 4.085 3.960 -0.000 0.000 0.239 287 G HA3 0.125 4.085 3.960 -0.000 0.000 0.239 287 G C -0.385 174.461 174.900 -0.090 0.000 1.291 287 G CA -0.561 44.472 45.100 -0.112 0.000 0.863 287 G HN 0.614 nan 8.290 nan 0.000 0.560 288 Q N 1.583 121.347 119.800 -0.060 0.000 2.361 288 Q HA 0.160 4.500 4.340 -0.000 0.000 0.250 288 Q C 0.184 176.154 176.000 -0.050 0.000 1.023 288 Q CA 0.075 55.851 55.803 -0.046 0.000 0.915 288 Q CB 1.264 29.992 28.738 -0.018 0.000 1.238 288 Q HN 0.495 nan 8.270 nan 0.000 0.451 289 R N 2.248 122.707 120.500 -0.067 0.000 2.391 289 R HA 0.135 4.475 4.340 -0.000 0.000 0.310 289 R C 0.705 176.971 176.300 -0.057 0.000 1.174 289 R CA -0.166 55.887 56.100 -0.079 0.000 1.118 289 R CB 0.497 30.727 30.300 -0.118 0.000 1.134 289 R HN 0.571 nan 8.270 nan 0.000 0.524 290 E N 1.658 121.841 120.200 -0.029 0.000 2.209 290 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 290 E C 0.962 177.559 176.600 -0.004 0.000 0.993 290 E CA 1.227 57.627 56.400 -0.000 0.000 0.819 290 E CB 0.166 29.883 29.700 0.029 0.000 0.745 290 E HN 0.380 nan 8.360 nan 0.000 0.477 291 K N 0.702 121.088 120.400 -0.024 0.000 2.097 291 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 291 K C 1.583 178.165 176.600 -0.030 0.000 1.049 291 K CA 1.536 57.813 56.287 -0.017 0.000 0.933 291 K CB 0.049 32.525 32.500 -0.041 0.000 0.717 291 K HN 0.030 nan 8.250 nan 0.000 0.442 292 D N 0.500 120.868 120.400 -0.054 0.000 2.084 292 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 292 D C 1.820 178.050 176.300 -0.117 0.000 0.985 292 D CA 1.306 55.270 54.000 -0.061 0.000 0.826 292 D CB -0.040 40.737 40.800 -0.040 0.000 0.978 292 D HN 0.088 nan 8.370 nan 0.000 0.456 293 M N 0.318 119.829 119.600 -0.148 0.000 2.082 293 M HA -0.216 4.264 4.480 -0.000 0.000 0.258 293 M C 2.183 178.288 176.300 -0.325 0.000 1.069 293 M CA 1.440 56.550 55.300 -0.317 0.000 1.102 293 M CB -0.285 32.205 32.600 -0.183 0.000 1.336 293 M HN -0.068 nan 8.290 nan 0.000 0.404 294 K N 0.809 121.186 120.400 -0.039 0.000 2.032 294 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 294 K C 2.006 178.638 176.600 0.054 0.000 1.048 294 K CA 1.229 57.581 56.287 0.108 0.000 0.927 294 K CB -0.245 32.318 32.500 0.105 0.000 0.712 294 K HN 0.325 nan 8.250 nan 0.000 0.441 295 L N 1.267 122.483 121.223 -0.012 0.000 2.012 295 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 295 L C 1.988 178.832 176.870 -0.043 0.000 1.073 295 L CA 1.839 56.668 54.840 -0.018 0.000 0.748 295 L CB -0.298 41.739 42.059 -0.036 0.000 0.891 295 L HN 0.259 nan 8.230 nan 0.000 0.431 296 K N -1.100 119.219 120.400 -0.134 0.000 2.211 296 K HA -0.151 4.168 4.320 -0.000 0.000 0.203 296 K C 1.849 178.419 176.600 -0.051 0.000 1.050 296 K CA 1.076 57.277 56.287 -0.144 0.000 0.945 296 K CB -0.078 32.266 32.500 -0.260 0.000 0.732 296 K HN 0.184 nan 8.250 nan 0.000 0.451 297 F N 1.003 120.985 119.950 0.054 0.000 2.219 297 F HA -0.015 4.512 4.527 -0.000 0.000 0.294 297 F C 2.270 178.102 175.800 0.054 0.000 1.086 297 F CA 0.541 58.579 58.000 0.062 0.000 1.330 297 F CB -0.731 38.299 39.000 0.050 0.000 1.047 297 F HN -0.169 nan 8.300 nan 0.000 0.495 298 S N 0.524 116.360 115.700 0.227 0.000 2.484 298 S HA -0.168 4.302 4.470 -0.000 0.000 0.250 298 S C 1.365 176.031 174.600 0.109 0.000 0.995 298 S CA 1.071 59.353 58.200 0.136 0.000 0.967 298 S CB -0.454 62.798 63.200 0.088 0.000 0.752 298 S HN 0.421 nan 8.310 nan 0.000 0.517 299 N N 0.214 118.991 118.700 0.128 0.000 2.378 299 N HA 0.144 4.884 4.740 -0.000 0.000 0.225 299 N C 0.550 176.145 175.510 0.141 0.000 1.153 299 N CA 0.375 53.490 53.050 0.108 0.000 1.134 299 N CB -1.134 37.407 38.487 0.091 0.000 1.490 299 N HN 0.115 nan 8.380 nan 0.000 0.541 309 K N -0.588 119.806 120.400 -0.011 0.000 2.598 309 K HA 0.597 4.917 4.320 -0.000 0.000 0.169 309 K C 0.637 177.231 176.600 -0.010 0.000 1.370 309 K CA 1.496 57.778 56.287 -0.009 0.000 1.121 309 K CB -0.128 nan 32.500 nan 0.000 1.178 309 K HN 1.926 nan 8.250 nan 0.000 0.536 310 T N 1.165 115.711 114.554 -0.013 0.000 5.189 310 T HA 0.255 4.604 4.350 -0.000 0.000 0.158 310 T C -1.060 173.632 174.700 -0.014 0.000 0.704 310 T CA -0.306 61.786 62.100 -0.013 0.000 0.679 310 T CB -0.897 nan 68.868 nan 0.000 0.712 310 T HN 0.173 nan 8.240 nan 0.000 0.321 311 N N 1.503 120.193 118.700 -0.016 0.000 2.407 311 N HA 0.698 5.438 4.740 -0.000 0.000 0.277 311 N C -0.877 174.629 175.510 -0.006 0.000 0.995 311 N CA -0.540 52.505 53.050 -0.008 0.000 0.903 311 N CB 2.705 41.188 38.487 -0.006 0.000 1.218 311 N HN 0.235 nan 8.380 nan 0.000 0.487 312 V N 1.184 121.098 119.914 -0.001 0.000 2.612 312 V HA 0.369 4.489 4.120 -0.000 0.000 0.301 312 V C 0.199 176.299 176.094 0.009 0.000 1.059 312 V CA -0.544 61.758 62.300 0.004 0.000 0.886 312 V CB 2.131 33.954 31.823 0.001 0.000 1.007 312 V HN 0.686 nan 8.190 nan 0.000 0.426 313 E N 1.947 122.156 120.200 0.015 0.000 3.555 313 E HA 0.240 4.590 4.350 -0.000 0.000 0.187 313 E C 0.196 176.808 176.600 0.020 0.000 1.267 313 E CA -0.250 56.160 56.400 0.016 0.000 1.353 313 E CB 0.587 30.297 29.700 0.017 0.000 2.031 313 E HN 0.575 nan 8.360 nan 0.000 0.522 314 E N 1.929 122.145 120.200 0.027 0.000 2.411 314 E HA 0.110 4.460 4.350 -0.000 0.000 0.204 314 E C -0.718 175.902 176.600 0.034 0.000 1.059 314 E CA -0.014 56.403 56.400 0.029 0.000 1.112 314 E CB 0.705 30.424 29.700 0.031 0.000 1.168 314 E HN 0.128 nan 8.360 nan 0.000 0.445 315 S N 0.798 116.518 115.700 0.034 0.000 2.506 315 S HA 0.013 4.483 4.470 -0.000 0.000 0.291 315 S C 0.481 175.099 174.600 0.030 0.000 1.230 315 S CA -0.279 57.944 58.200 0.038 0.000 1.107 315 S CB 0.962 64.183 63.200 0.036 0.000 0.942 315 S HN 0.234 nan 8.310 nan 0.000 0.502 316 Q N 2.449 122.267 119.800 0.030 0.000 2.392 316 Q HA 0.357 4.697 4.340 -0.000 0.000 0.262 316 Q C 0.940 176.950 176.000 0.017 0.000 1.003 316 Q CA 0.074 55.889 55.803 0.020 0.000 0.888 316 Q CB 0.453 29.200 28.738 0.015 0.000 1.260 316 Q HN 0.888 nan 8.270 nan 0.000 0.435 317 G N 0.925 109.732 108.800 0.012 0.000 2.624 317 G HA2 0.248 4.208 3.960 -0.000 0.000 0.217 317 G HA3 0.248 4.208 3.960 -0.000 0.000 0.217 317 G C 0.551 175.453 174.900 0.005 0.000 1.506 317 G CA 0.227 45.333 45.100 0.010 0.000 1.072 317 G HN 0.804 nan 8.290 nan 0.000 0.568 318 A N -0.869 121.952 122.820 0.002 0.000 2.186 318 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 318 A C 2.480 180.057 177.584 -0.011 0.000 1.159 318 A CA 2.076 54.111 52.037 -0.004 0.000 0.680 318 A CB -0.542 18.456 19.000 -0.002 0.000 0.787 318 A HN 0.387 nan 8.150 nan 0.000 0.467 319 S N -0.307 115.387 115.700 -0.009 0.000 2.447 319 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 319 S C 1.999 176.585 174.600 -0.024 0.000 1.006 319 S CA 1.171 59.362 58.200 -0.015 0.000 0.957 319 S CB -0.327 62.868 63.200 -0.009 0.000 0.773 319 S HN 0.884 nan 8.310 nan 0.000 0.507 320 R N 1.319 121.806 120.500 -0.022 0.000 2.189 320 R HA 0.121 4.461 4.340 -0.000 0.000 0.223 320 R C 1.726 177.996 176.300 -0.051 0.000 1.092 320 R CA 1.244 57.324 56.100 -0.033 0.000 0.989 320 R CB -0.374 29.913 30.300 -0.023 0.000 0.876 320 R HN 0.277 nan 8.270 nan 0.000 0.457 321 A N 1.285 124.077 122.820 -0.047 0.000 2.251 321 A HA 0.295 4.615 4.320 -0.000 0.000 0.209 321 A C 0.663 178.203 177.584 -0.072 0.000 1.187 321 A CA -0.194 51.804 52.037 -0.064 0.000 0.823 321 A CB 0.094 19.062 19.000 -0.053 0.000 0.846 321 A HN 0.177 nan 8.150 nan 0.000 0.486 322 L N -0.393 120.794 121.223 -0.060 0.000 2.344 322 L HA 0.630 4.970 4.340 -0.000 0.000 0.272 322 L C 0.187 177.020 176.870 -0.062 0.000 1.035 322 L CA -0.504 54.301 54.840 -0.057 0.000 0.807 322 L CB 1.866 43.902 42.059 -0.038 0.000 1.237 322 L HN 0.137 nan 8.230 nan 0.000 0.442 323 S N -0.102 115.564 115.700 -0.056 0.000 2.533 323 S HA 0.225 4.695 4.470 -0.000 0.000 0.271 323 S C 0.271 174.874 174.600 0.005 0.000 1.143 323 S CA -0.838 57.344 58.200 -0.029 0.000 0.891 323 S CB 1.634 64.806 63.200 -0.047 0.000 1.105 323 S HN 0.741 nan 8.310 nan 0.000 0.468 324 K N 2.337 122.747 120.400 0.016 0.000 2.360 324 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 324 K C 0.881 177.456 176.600 -0.042 0.000 1.046 324 K CA 1.422 57.693 56.287 -0.026 0.000 0.945 324 K CB -0.415 32.047 32.500 -0.063 0.000 0.750 324 K HN 0.527 nan 8.250 nan 0.000 0.464 325 F N 1.623 121.515 119.950 -0.097 0.000 2.365 325 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 325 F C 0.900 176.625 175.800 -0.125 0.000 1.090 325 F CA 0.695 58.628 58.000 -0.111 0.000 1.408 325 F CB 0.221 39.101 39.000 -0.201 0.000 1.060 325 F HN -0.076 nan 8.300 nan 0.000 0.534 326 I N 0.151 120.727 120.570 0.010 0.000 2.595 326 I HA 0.090 4.260 4.170 -0.000 0.000 0.275 326 I C -0.663 175.441 176.117 -0.021 0.000 1.092 326 I CA -0.816 60.444 61.300 -0.066 0.000 1.145 326 I CB 0.493 38.331 38.000 -0.270 0.000 1.276 326 I HN -0.250 nan 8.210 nan 0.000 0.497 327 D N 8.626 129.034 120.400 0.014 0.000 2.554 327 D HA -0.020 4.619 4.640 -0.000 0.000 0.251 327 D C -1.178 175.122 176.300 0.001 0.000 1.213 327 D CA -1.156 52.849 54.000 0.007 0.000 0.900 327 D CB 1.129 41.939 40.800 0.018 0.000 1.135 327 D HN 0.291 nan 8.370 nan 0.000 0.522 328 P HA -0.058 nan 4.420 nan 0.000 0.245 328 P C 0.607 177.902 177.300 -0.010 0.000 1.212 328 P CA 0.355 63.448 63.100 -0.013 0.000 0.774 328 P CB 0.165 31.855 31.700 -0.017 0.000 0.999 329 S N -1.328 114.368 115.700 -0.006 0.000 2.577 329 S HA 0.124 4.594 4.470 -0.000 0.000 0.219 329 S C 0.622 175.216 174.600 -0.011 0.000 0.962 329 S CA -0.581 57.617 58.200 -0.004 0.000 0.921 329 S CB -0.931 62.270 63.200 0.002 0.000 0.789 329 S HN -0.044 nan 8.310 nan 0.000 0.497 330 L N 4.125 125.336 121.223 -0.020 0.000 2.540 330 L HA 0.364 4.704 4.340 -0.000 0.000 0.276 330 L C 0.385 177.208 176.870 -0.080 0.000 1.212 330 L CA 1.097 55.913 54.840 -0.040 0.000 0.893 330 L CB 0.417 42.450 42.059 -0.043 0.000 1.138 330 L HN 0.548 nan 8.230 nan 0.000 0.491 331 T N -0.352 114.156 114.554 -0.077 0.000 2.864 331 T HA 0.296 4.646 4.350 -0.000 0.000 0.289 331 T C 0.722 175.357 174.700 -0.108 0.000 1.082 331 T CA -0.549 61.496 62.100 -0.092 0.000 1.009 331 T CB 0.276 69.161 68.868 0.029 0.000 1.234 331 T HN 0.602 nan 8.240 nan 0.000 0.526 332 W N 0.481 121.790 121.300 0.015 0.000 2.331 332 W HA 0.010 4.670 4.660 -0.000 0.000 0.291 332 W C 2.569 179.092 176.519 0.007 0.000 1.214 332 W CA 1.140 58.491 57.345 0.009 0.000 1.228 332 W CB -0.170 29.294 29.460 0.007 0.000 1.135 332 W HN 0.673 nan 8.180 nan 0.000 0.537 333 K N 0.791 121.317 120.400 0.209 0.000 2.097 333 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 333 K C 1.422 178.070 176.600 0.080 0.000 1.049 333 K CA 1.939 58.303 56.287 0.128 0.000 0.933 333 K CB -0.660 31.896 32.500 0.094 0.000 0.717 333 K HN -0.009 nan 8.250 nan 0.000 0.442 334 D N 0.235 120.665 120.400 0.050 0.000 2.144 334 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 334 D C 1.716 178.029 176.300 0.022 0.000 0.984 334 D CA 1.019 55.033 54.000 0.023 0.000 0.834 334 D CB 0.029 40.829 40.800 -0.001 0.000 0.955 334 D HN 0.187 nan 8.370 nan 0.000 0.465 335 I N 1.443 122.026 120.570 0.023 0.000 2.353 335 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 335 I C 2.244 178.395 176.117 0.056 0.000 1.119 335 I CA 0.830 62.145 61.300 0.025 0.000 1.417 335 I CB -1.076 36.936 38.000 0.021 0.000 1.078 335 I HN 0.041 nan 8.210 nan 0.000 0.421 336 E N 0.539 120.791 120.200 0.086 0.000 2.077 336 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 336 E C 2.029 178.655 176.600 0.043 0.000 0.989 336 E CA 0.917 57.359 56.400 0.070 0.000 0.800 336 E CB 0.038 29.785 29.700 0.078 0.000 0.746 336 E HN 0.399 nan 8.360 nan 0.000 0.452 337 E N 0.784 121.008 120.200 0.040 0.000 2.077 337 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 337 E C 2.169 178.782 176.600 0.021 0.000 0.989 337 E CA 0.525 56.942 56.400 0.028 0.000 0.800 337 E CB -0.324 29.392 29.700 0.026 0.000 0.746 337 E HN 0.153 nan 8.360 nan 0.000 0.452 338 L N 1.779 123.014 121.223 0.020 0.000 2.079 338 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 338 L C 1.983 178.858 176.870 0.010 0.000 1.081 338 L CA 1.839 56.688 54.840 0.014 0.000 0.752 338 L CB -0.305 41.760 42.059 0.010 0.000 0.896 338 L HN -0.039 nan 8.230 nan 0.000 0.433 339 K N -0.416 119.991 120.400 0.011 0.000 2.103 339 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 339 K C 1.914 178.518 176.600 0.006 0.000 1.048 339 K CA 1.811 58.102 56.287 0.006 0.000 0.930 339 K CB -0.124 32.383 32.500 0.012 0.000 0.716 339 K HN 0.415 nan 8.250 nan 0.000 0.444 340 K N 0.366 120.772 120.400 0.010 0.000 2.432 340 K HA -0.025 4.295 4.320 -0.000 0.000 0.196 340 K C 1.273 177.877 176.600 0.006 0.000 1.038 340 K CA 0.642 56.934 56.287 0.008 0.000 0.986 340 K CB 0.260 32.766 32.500 0.011 0.000 0.782 340 K HN 0.035 nan 8.250 nan 0.000 0.485 341 K N 0.276 120.680 120.400 0.006 0.000 2.358 341 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 341 K C 0.364 176.965 176.600 0.003 0.000 1.025 341 K CA 0.248 56.538 56.287 0.005 0.000 1.104 341 K CB 1.214 33.718 32.500 0.007 0.000 0.855 341 K HN -0.054 nan 8.250 nan 0.000 0.531 342 T N -0.160 114.395 114.554 0.002 0.000 2.894 342 T HA 0.266 4.616 4.350 -0.000 0.000 0.309 342 T C -0.370 174.329 174.700 -0.001 0.000 1.208 342 T CA -0.645 61.456 62.100 0.000 0.000 1.016 342 T CB 1.638 70.507 68.868 0.001 0.000 1.192 342 T HN -0.044 nan 8.240 nan 0.000 0.491 343 K N 2.058 122.458 120.400 -0.000 0.000 2.367 343 K HA 0.336 4.655 4.320 -0.000 0.000 0.194 343 K C 0.500 177.100 176.600 -0.000 0.000 1.027 343 K CA -0.057 56.230 56.287 0.000 0.000 1.075 343 K CB 0.183 32.685 32.500 0.004 0.000 0.845 343 K HN 0.410 nan 8.250 nan 0.000 0.529 344 L N 3.264 124.487 121.223 -0.000 0.000 2.416 344 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 344 L C -2.202 174.649 176.870 -0.031 0.000 1.161 344 L CA -2.099 52.740 54.840 -0.001 0.000 0.845 344 L CB 0.086 42.152 42.059 0.012 0.000 1.119 344 L HN -0.211 nan 8.230 nan 0.000 0.464 345 P HA 0.093 nan 4.420 nan 0.000 0.265 345 P C -0.708 176.488 177.300 -0.174 0.000 1.193 345 P CA 0.353 63.393 63.100 -0.100 0.000 0.765 345 P CB 0.426 32.059 31.700 -0.112 0.000 0.823 346 I N 3.098 123.564 120.570 -0.173 0.000 2.354 346 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 346 I C -0.262 175.666 176.117 -0.315 0.000 0.989 346 I CA -0.770 60.401 61.300 -0.214 0.000 1.188 346 I CB 1.618 39.550 38.000 -0.113 0.000 1.342 346 I HN -0.019 nan 8.210 nan 0.000 0.457 347 V N 7.284 126.892 119.914 -0.511 0.000 2.540 347 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 347 V C 0.016 175.903 176.094 -0.344 0.000 1.035 347 V CA -0.601 61.355 62.300 -0.572 0.000 0.873 347 V CB 2.171 33.206 31.823 -1.312 0.000 0.992 347 V HN 0.469 nan 8.190 nan 0.000 0.428 348 I N 4.549 125.019 120.570 -0.166 0.000 2.301 348 I HA 0.332 4.501 4.170 -0.000 0.000 0.292 348 I C 0.317 176.416 176.117 -0.029 0.000 1.046 348 I CA -0.145 61.101 61.300 -0.090 0.000 1.282 348 I CB 0.767 38.737 38.000 -0.051 0.000 1.409 348 I HN 0.547 nan 8.210 nan 0.000 0.484 349 K N 5.747 126.143 120.400 -0.006 0.000 2.234 349 K HA 0.516 4.836 4.320 -0.000 0.000 0.277 349 K C 0.532 177.165 176.600 0.056 0.000 1.038 349 K CA -0.080 56.246 56.287 0.065 0.000 0.888 349 K CB 0.891 33.448 32.500 0.095 0.000 1.091 349 K HN 0.863 nan 8.250 nan 0.000 0.467 350 G N 2.345 111.195 108.800 0.083 0.000 2.157 350 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.118 350 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.118 350 G C -0.438 174.510 174.900 0.081 0.000 1.032 350 G CA -0.354 44.801 45.100 0.092 0.000 0.697 350 G HN 0.484 nan 8.290 nan 0.000 0.495 351 V N 0.647 120.615 119.914 0.089 0.000 2.555 351 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 351 V C 1.038 177.188 176.094 0.094 0.000 1.044 351 V CA 0.640 62.998 62.300 0.098 0.000 1.026 351 V CB 1.453 33.346 31.823 0.116 0.000 0.981 351 V HN 0.494 nan 8.190 nan 0.000 0.480 352 Q N 4.407 124.261 119.800 0.090 0.000 2.135 352 Q HA 0.322 4.662 4.340 -0.000 0.000 0.222 352 Q C 0.166 176.209 176.000 0.072 0.000 0.808 352 Q CA -0.217 55.633 55.803 0.078 0.000 1.049 352 Q CB 0.762 29.545 28.738 0.075 0.000 1.168 352 Q HN 0.849 nan 8.270 nan 0.000 0.483 353 R N -2.467 118.079 120.500 0.078 0.000 2.664 353 R HA 0.364 4.704 4.340 -0.000 0.000 0.266 353 R C -0.310 176.029 176.300 0.065 0.000 1.046 353 R CA -0.575 55.565 56.100 0.066 0.000 0.885 353 R CB 0.337 30.677 30.300 0.067 0.000 1.254 353 R HN -0.233 nan 8.270 nan 0.000 0.465 354 T N 1.046 115.628 114.554 0.045 0.000 2.833 354 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 354 T C 0.957 175.676 174.700 0.031 0.000 1.054 354 T CA 2.079 64.200 62.100 0.035 0.000 1.135 354 T CB -0.158 68.722 68.868 0.020 0.000 0.869 354 T HN 0.613 nan 8.240 nan 0.000 0.466 355 E N 1.415 121.633 120.200 0.031 0.000 2.097 355 E HA -0.131 4.218 4.350 -0.000 0.000 0.196 355 E C 1.990 178.601 176.600 0.018 0.000 1.000 355 E CA 1.206 57.614 56.400 0.014 0.000 0.804 355 E CB -0.253 29.460 29.700 0.021 0.000 0.740 355 E HN 0.409 nan 8.360 nan 0.000 0.454 356 D N -0.542 119.916 120.400 0.097 0.000 2.312 356 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 356 D C 1.708 178.115 176.300 0.178 0.000 0.964 356 D CA 0.385 54.509 54.000 0.205 0.000 0.877 356 D CB 0.164 41.178 40.800 0.357 0.000 0.924 356 D HN 0.052 nan 8.370 nan 0.000 0.515 357 V N 1.316 121.291 119.914 0.101 0.000 2.548 357 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 357 V C 2.356 178.461 176.094 0.018 0.000 1.055 357 V CA 0.741 63.088 62.300 0.078 0.000 1.065 357 V CB -0.046 31.808 31.823 0.051 0.000 0.681 357 V HN 0.164 nan 8.190 nan 0.000 0.462 358 I N 0.302 120.858 120.570 -0.023 0.000 2.163 358 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 358 I C 2.405 178.433 176.117 -0.147 0.000 1.081 358 I CA 1.615 62.874 61.300 -0.069 0.000 1.353 358 I CB -1.252 36.705 38.000 -0.072 0.000 1.054 358 I HN 0.337 nan 8.210 nan 0.000 0.407 359 K N 1.084 121.325 120.400 -0.266 0.000 2.113 359 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 359 K C 2.204 178.518 176.600 -0.477 0.000 1.047 359 K CA 1.653 57.587 56.287 -0.588 0.000 0.928 359 K CB -0.247 31.509 32.500 -1.241 0.000 0.716 359 K HN 0.319 nan 8.250 nan 0.000 0.446 360 A N 1.539 124.278 122.820 -0.136 0.000 1.902 360 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 360 A C 2.389 179.990 177.584 0.029 0.000 1.181 360 A CA 1.780 53.900 52.037 0.140 0.000 0.623 360 A CB -0.631 18.508 19.000 0.232 0.000 0.818 360 A HN 0.338 nan 8.150 nan 0.000 0.443 361 A N -0.044 122.763 122.820 -0.020 0.000 1.902 361 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 361 A C 1.887 179.444 177.584 -0.045 0.000 1.181 361 A CA 1.642 53.663 52.037 -0.027 0.000 0.623 361 A CB -0.560 18.420 19.000 -0.034 0.000 0.818 361 A HN 0.637 nan 8.150 nan 0.000 0.443 362 E N -0.167 119.980 120.200 -0.088 0.000 2.110 362 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 362 E C 1.747 178.307 176.600 -0.067 0.000 0.988 362 E CA 1.487 57.830 56.400 -0.095 0.000 0.804 362 E CB -0.403 29.205 29.700 -0.153 0.000 0.745 362 E HN 0.927 nan 8.360 nan 0.000 0.458 363 I N -3.144 117.397 120.570 -0.049 0.000 3.684 363 I HA 0.310 4.480 4.170 -0.000 0.000 0.304 363 I C 1.102 177.234 176.117 0.024 0.000 1.278 363 I CA 0.387 61.693 61.300 0.010 0.000 1.272 363 I CB 0.011 38.065 38.000 0.091 0.000 1.029 363 I HN 0.057 nan 8.210 nan 0.000 0.458 364 G N 2.371 111.176 108.800 0.009 0.000 2.221 364 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.265 364 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.265 364 G C 0.233 175.138 174.900 0.009 0.000 1.041 364 G CA 0.306 45.409 45.100 0.005 0.000 0.807 364 G HN 0.704 nan 8.290 nan 0.000 0.502 365 V N -3.036 116.892 119.914 0.022 0.000 3.385 365 V HA 0.763 4.883 4.120 -0.000 0.000 0.301 365 V C 1.507 177.584 176.094 -0.028 0.000 1.082 365 V CA 0.779 63.078 62.300 -0.002 0.000 1.085 365 V CB 1.155 32.983 31.823 0.009 0.000 1.152 365 V HN 0.278 nan 8.190 nan 0.000 0.465 366 S N 0.670 116.329 115.700 -0.068 0.000 2.436 366 S HA 0.401 4.871 4.470 -0.000 0.000 0.228 366 S C 0.713 175.275 174.600 -0.063 0.000 1.014 366 S CA 0.930 59.086 58.200 -0.073 0.000 0.950 366 S CB -0.155 62.980 63.200 -0.109 0.000 0.784 366 S HN 1.554 nan 8.310 nan 0.000 0.504 367 G N 0.058 108.812 108.800 -0.077 0.000 2.428 367 G HA2 0.487 4.447 3.960 -0.000 0.000 0.304 367 G HA3 0.487 4.447 3.960 -0.000 0.000 0.304 367 G C -1.574 173.314 174.900 -0.020 0.000 1.303 367 G CA -0.125 44.960 45.100 -0.026 0.000 0.825 367 G HN 0.616 nan 8.290 nan 0.000 0.484 368 V N -3.031 116.920 119.914 0.062 0.000 3.159 368 V HA 0.899 5.019 4.120 -0.000 0.000 0.308 368 V C -0.903 175.315 176.094 0.205 0.000 1.190 368 V CA -1.099 61.251 62.300 0.084 0.000 1.037 368 V CB 1.634 33.514 31.823 0.095 0.000 1.060 368 V HN 1.016 nan 8.190 nan 0.000 0.437 369 V N 3.336 123.367 119.914 0.194 0.000 2.378 369 V HA 0.428 4.548 4.120 -0.000 0.000 0.288 369 V C 0.033 176.241 176.094 0.191 0.000 1.016 369 V CA -0.469 61.999 62.300 0.279 0.000 0.840 369 V CB 1.261 33.258 31.823 0.290 0.000 0.994 369 V HN 0.798 nan 8.190 nan 0.000 0.431 370 L N 4.560 125.891 121.223 0.180 0.000 2.433 370 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 370 L C 0.423 177.375 176.870 0.136 0.000 1.128 370 L CA 0.749 55.667 54.840 0.131 0.000 0.875 370 L CB 0.870 42.992 42.059 0.106 0.000 1.171 370 L HN 0.793 nan 8.230 nan 0.000 0.463 371 S N 2.361 118.131 115.700 0.117 0.000 2.552 371 S HA 0.391 4.860 4.470 -0.000 0.000 0.272 371 S C -0.645 174.019 174.600 0.105 0.000 1.150 371 S CA -0.895 57.371 58.200 0.110 0.000 0.849 371 S CB 1.360 64.625 63.200 0.109 0.000 1.113 371 S HN 0.703 nan 8.310 nan 0.000 0.458 372 N N 1.329 120.093 118.700 0.107 0.000 2.416 372 N HA 0.261 5.000 4.740 -0.000 0.000 0.267 372 N C -0.203 175.414 175.510 0.179 0.000 1.294 372 N CA -0.174 52.947 53.050 0.117 0.000 0.891 372 N CB -0.345 38.192 38.487 0.084 0.000 1.238 372 N HN 0.847 nan 8.380 nan 0.000 0.508 373 H N 0.300 119.388 119.070 0.031 0.000 2.886 373 H HA -0.100 4.456 4.556 -0.000 0.000 0.294 373 H C 1.147 176.465 175.328 -0.016 0.000 1.246 373 H CA 0.737 56.790 56.048 0.009 0.000 1.142 373 H CB -1.323 28.443 29.762 0.007 0.000 1.358 373 H HN 0.697 nan 8.280 nan 0.000 0.406 374 G N -0.674 108.172 108.800 0.077 0.000 2.225 374 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.267 374 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.267 374 G C 1.471 176.409 174.900 0.064 0.000 1.024 374 G CA 1.203 46.339 45.100 0.060 0.000 0.784 374 G HN 1.834 nan 8.290 nan 0.000 0.507 375 G N -1.272 107.578 108.800 0.084 0.000 2.168 375 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 375 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 375 G C 0.890 175.777 174.900 -0.022 0.000 0.997 375 G CA 1.192 46.324 45.100 0.054 0.000 0.708 375 G HN 1.036 nan 8.290 nan 0.000 0.520 376 R N -0.955 119.531 120.500 -0.023 0.000 2.334 376 R HA 0.225 4.565 4.340 -0.000 0.000 0.216 376 R C 1.941 178.175 176.300 -0.111 0.000 0.905 376 R CA 0.519 56.569 56.100 -0.084 0.000 1.064 376 R CB 0.112 30.374 30.300 -0.064 0.000 1.046 376 R HN 0.398 nan 8.270 nan 0.000 0.508 377 Q N -0.115 119.641 119.800 -0.072 0.000 2.345 377 Q HA 0.184 4.524 4.340 -0.000 0.000 0.176 377 Q C -0.092 175.885 176.000 -0.037 0.000 0.723 377 Q CA -0.161 55.585 55.803 -0.094 0.000 0.743 377 Q CB -0.389 28.279 28.738 -0.116 0.000 1.260 377 Q HN 0.070 nan 8.270 nan 0.000 0.535 378 L N 3.003 124.225 121.223 -0.003 0.000 2.281 378 L HA 0.290 4.630 4.340 -0.000 0.000 0.285 378 L C -0.687 176.203 176.870 0.034 0.000 1.074 378 L CA -0.069 54.787 54.840 0.026 0.000 0.817 378 L CB 0.632 42.717 42.059 0.044 0.000 1.168 378 L HN 0.085 nan 8.230 nan 0.000 0.434 379 D N 4.082 124.511 120.400 0.048 0.000 2.304 379 D HA 0.265 4.905 4.640 -0.000 0.000 0.250 379 D C -0.013 176.361 176.300 0.124 0.000 1.107 379 D CA 0.530 54.532 54.000 0.003 0.000 0.885 379 D CB 0.329 41.132 40.800 0.005 0.000 1.192 379 D HN 0.534 nan 8.370 nan 0.000 0.436 380 F N 0.061 120.028 119.950 0.028 0.000 2.536 380 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 380 F C 0.717 176.532 175.800 0.025 0.000 0.654 380 F CA 0.405 58.419 58.000 0.024 0.000 1.632 380 F CB -1.756 37.255 39.000 0.019 0.000 2.021 380 F HN 0.228 nan 8.300 nan 0.000 0.311 381 S N 0.583 116.338 115.700 0.091 0.000 2.580 381 S HA 0.615 5.085 4.470 -0.000 0.000 0.274 381 S C 0.733 175.366 174.600 0.055 0.000 1.329 381 S CA -0.484 57.763 58.200 0.079 0.000 1.036 381 S CB 0.868 64.103 63.200 0.060 0.000 0.919 381 S HN 0.293 nan 8.310 nan 0.000 0.515 382 R N 1.465 121.999 120.500 0.056 0.000 2.637 382 R HA 0.473 4.813 4.340 -0.000 0.000 0.269 382 R C 0.246 176.555 176.300 0.016 0.000 1.089 382 R CA -0.243 55.878 56.100 0.036 0.000 1.177 382 R CB 0.267 30.588 30.300 0.035 0.000 1.091 382 R HN 0.721 nan 8.270 nan 0.000 0.540 383 A N 2.585 125.400 122.820 -0.010 0.000 2.492 383 A HA 0.163 4.483 4.320 -0.000 0.000 0.254 383 A C -1.704 175.860 177.584 -0.034 0.000 1.091 383 A CA -1.221 50.798 52.037 -0.030 0.000 0.768 383 A CB 0.091 19.040 19.000 -0.085 0.000 1.028 383 A HN 0.507 nan 8.150 nan 0.000 0.498 384 P HA -0.181 nan 4.420 nan 0.000 0.218 384 P C 1.382 178.660 177.300 -0.037 0.000 1.148 384 P CA 0.749 63.858 63.100 0.015 0.000 0.822 384 P CB 0.086 31.828 31.700 0.070 0.000 0.784 385 I N 0.007 120.487 120.570 -0.150 0.000 2.361 385 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 385 I C 2.061 178.073 176.117 -0.174 0.000 1.133 385 I CA 1.637 62.780 61.300 -0.263 0.000 1.413 385 I CB -0.596 36.916 38.000 -0.813 0.000 1.073 385 I HN -0.053 nan 8.210 nan 0.000 0.424 386 E N -0.447 119.668 120.200 -0.141 0.000 2.112 386 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 386 E C 2.128 178.705 176.600 -0.039 0.000 0.979 386 E CA 1.090 57.440 56.400 -0.083 0.000 0.814 386 E CB 0.097 29.758 29.700 -0.065 0.000 0.762 386 E HN 0.366 nan 8.360 nan 0.000 0.460 387 V N 1.453 121.353 119.914 -0.023 0.000 2.427 387 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 387 V C 2.404 178.501 176.094 0.005 0.000 1.051 387 V CA 1.260 63.562 62.300 0.003 0.000 1.048 387 V CB -0.416 31.421 31.823 0.023 0.000 0.666 387 V HN 0.323 nan 8.190 nan 0.000 0.456 388 L N 1.130 122.353 121.223 -0.001 0.000 2.046 388 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 388 L C 2.459 179.329 176.870 -0.001 0.000 1.077 388 L CA 2.331 57.175 54.840 0.007 0.000 0.747 388 L CB -0.822 41.245 42.059 0.013 0.000 0.896 388 L HN 0.212 nan 8.230 nan 0.000 0.432 389 A N -0.829 121.982 122.820 -0.015 0.000 1.933 389 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 389 A C 2.341 179.922 177.584 -0.004 0.000 1.175 389 A CA 1.863 53.894 52.037 -0.011 0.000 0.628 389 A CB -0.669 18.317 19.000 -0.024 0.000 0.814 389 A HN 0.677 nan 8.150 nan 0.000 0.444 390 E N -1.028 119.171 120.200 -0.003 0.000 2.112 390 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 390 E C 1.872 178.474 176.600 0.004 0.000 0.979 390 E CA 1.338 57.739 56.400 0.001 0.000 0.814 390 E CB -0.126 29.576 29.700 0.003 0.000 0.762 390 E HN 0.483 nan 8.360 nan 0.000 0.460 391 T N 1.455 116.013 114.554 0.007 0.000 2.701 391 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 391 T C 1.837 176.539 174.700 0.003 0.000 1.040 391 T CA 1.541 63.646 62.100 0.008 0.000 1.147 391 T CB -0.096 68.781 68.868 0.015 0.000 0.865 391 T HN 0.158 nan 8.240 nan 0.000 0.426 392 M N 0.674 120.275 119.600 0.002 0.000 2.106 392 M HA -0.030 4.450 4.480 -0.000 0.000 0.259 392 M C -0.696 175.603 176.300 -0.001 0.000 1.068 392 M CA 1.510 56.809 55.300 -0.001 0.000 1.100 392 M CB -2.565 30.036 32.600 0.001 0.000 1.351 392 M HN 0.159 nan 8.290 nan 0.000 0.404 393 P HA -0.052 nan 4.420 nan 0.000 0.216 393 P C 1.875 179.174 177.300 -0.001 0.000 1.153 393 P CA 1.122 64.223 63.100 0.001 0.000 0.848 393 P CB -0.106 31.596 31.700 0.003 0.000 0.787 394 I N -1.418 119.151 120.570 -0.002 0.000 2.361 394 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 394 I C 2.188 178.300 176.117 -0.007 0.000 1.133 394 I CA 1.147 62.445 61.300 -0.004 0.000 1.413 394 I CB -0.464 37.534 38.000 -0.003 0.000 1.073 394 I HN -0.084 nan 8.210 nan 0.000 0.424 395 L N 0.214 121.433 121.223 -0.007 0.000 2.017 395 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 395 L C 2.524 179.388 176.870 -0.011 0.000 1.073 395 L CA 1.581 56.415 54.840 -0.011 0.000 0.745 395 L CB -0.674 41.378 42.059 -0.012 0.000 0.894 395 L HN 0.268 nan 8.230 nan 0.000 0.432 396 E N 0.099 120.294 120.200 -0.008 0.000 2.118 396 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 396 E C 1.774 178.370 176.600 -0.006 0.000 0.992 396 E CA 0.974 57.371 56.400 -0.006 0.000 0.804 396 E CB -0.212 29.486 29.700 -0.003 0.000 0.741 396 E HN 0.592 nan 8.360 nan 0.000 0.458 397 Q N 0.295 120.091 119.800 -0.006 0.000 2.576 397 Q HA -0.049 4.291 4.340 -0.000 0.000 0.219 397 Q C 0.538 176.532 176.000 -0.009 0.000 0.976 397 Q CA 0.514 56.313 55.803 -0.007 0.000 0.977 397 Q CB -0.026 28.709 28.738 -0.006 0.000 0.988 397 Q HN 0.194 nan 8.270 nan 0.000 0.555 398 R N -1.627 118.866 120.500 -0.011 0.000 2.452 398 R HA 0.091 4.431 4.340 -0.000 0.000 0.345 398 R C 0.074 176.366 176.300 -0.013 0.000 0.798 398 R CA 0.173 56.265 56.100 -0.013 0.000 1.050 398 R CB 0.056 30.346 30.300 -0.017 0.000 1.726 398 R HN 0.098 nan 8.270 nan 0.000 0.510 399 N N 1.151 119.845 118.700 -0.011 0.000 2.922 399 N HA -0.248 4.492 4.740 -0.000 0.000 0.224 399 N C 0.826 176.328 175.510 -0.013 0.000 0.833 399 N CA 1.632 54.676 53.050 -0.010 0.000 1.103 399 N CB -1.225 37.256 38.487 -0.010 0.000 1.000 399 N HN 0.337 nan 8.380 nan 0.000 0.621 400 L N -1.326 119.888 121.223 -0.015 0.000 2.386 400 L HA -0.226 4.113 4.340 -0.000 0.000 0.220 400 L C 1.544 178.402 176.870 -0.019 0.000 1.115 400 L CA 1.905 56.734 54.840 -0.018 0.000 0.780 400 L CB -1.499 40.547 42.059 -0.021 0.000 0.902 400 L HN 0.552 nan 8.230 nan 0.000 0.442 401 K N 0.545 120.935 120.400 -0.017 0.000 2.380 401 K HA 0.053 4.372 4.320 -0.000 0.000 0.267 401 K C 0.975 177.563 176.600 -0.020 0.000 0.990 401 K CA 0.510 56.785 56.287 -0.020 0.000 0.946 401 K CB -0.108 32.383 32.500 -0.015 0.000 0.937 401 K HN 0.403 nan 8.250 nan 0.000 0.491 402 D N -0.655 119.730 120.400 -0.026 0.000 2.837 402 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 402 D C 0.859 177.146 176.300 -0.021 0.000 1.033 402 D CA 1.743 55.729 54.000 -0.023 0.000 1.021 402 D CB -0.484 40.308 40.800 -0.013 0.000 1.101 402 D HN 0.704 nan 8.370 nan 0.000 0.431 403 K N -0.439 119.948 120.400 -0.023 0.000 2.308 403 K HA 0.203 4.523 4.320 -0.000 0.000 0.197 403 K C 0.802 177.387 176.600 -0.025 0.000 1.049 403 K CA 0.113 56.388 56.287 -0.020 0.000 0.991 403 K CB 0.840 33.329 32.500 -0.019 0.000 0.836 403 K HN 0.206 nan 8.250 nan 0.000 0.500 404 L N 1.576 122.780 121.223 -0.032 0.000 2.409 404 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 404 L C -1.040 175.788 176.870 -0.070 0.000 0.980 404 L CA -0.342 54.475 54.840 -0.038 0.000 0.826 404 L CB 2.044 44.089 42.059 -0.024 0.000 1.268 404 L HN -0.040 nan 8.230 nan 0.000 0.407 405 E N 3.460 123.604 120.200 -0.094 0.000 2.229 405 E HA 0.405 4.755 4.350 -0.000 0.000 0.283 405 E C -1.108 175.309 176.600 -0.307 0.000 1.030 405 E CA -0.498 55.767 56.400 -0.226 0.000 0.836 405 E CB 1.761 31.326 29.700 -0.226 0.000 1.068 405 E HN 0.326 nan 8.360 nan 0.000 0.401 406 V N 5.429 125.126 119.914 -0.362 0.000 2.328 406 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 406 V C -0.532 175.369 176.094 -0.320 0.000 1.021 406 V CA -0.513 61.654 62.300 -0.223 0.000 0.838 406 V CB -0.083 31.691 31.823 -0.081 0.000 0.999 406 V HN 0.501 nan 8.190 nan 0.000 0.447 407 F N 4.025 124.042 119.950 0.111 0.000 2.450 407 F HA 0.817 5.344 4.527 -0.000 0.000 0.328 407 F C 0.310 176.228 175.800 0.197 0.000 1.068 407 F CA -0.784 57.340 58.000 0.206 0.000 1.007 407 F CB 1.917 41.092 39.000 0.291 0.000 1.251 407 F HN 0.391 nan 8.300 nan 0.000 0.492 408 V N -1.027 119.131 119.914 0.407 0.000 3.007 408 V HA 0.890 5.010 4.120 -0.000 0.000 0.311 408 V C -1.700 174.546 176.094 0.253 0.000 1.120 408 V CA -0.750 61.717 62.300 0.278 0.000 0.980 408 V CB 1.969 33.916 31.823 0.206 0.000 1.033 408 V HN 0.828 nan 8.190 nan 0.000 0.429 409 D N 0.242 120.754 120.400 0.187 0.000 2.596 409 D HA 0.788 5.428 4.640 -0.000 0.000 0.262 409 D C -0.173 176.201 176.300 0.123 0.000 1.210 409 D CA -0.050 54.019 54.000 0.114 0.000 0.873 409 D CB 1.410 42.245 40.800 0.058 0.000 1.408 409 D HN 2.241 nan 8.370 nan 0.000 0.441 410 G N -1.341 107.518 108.800 0.097 0.000 3.435 410 G HA2 0.475 4.435 3.960 -0.000 0.000 0.683 410 G HA3 0.475 4.435 3.960 -0.000 0.000 0.683 410 G C 0.731 175.739 174.900 0.181 0.000 1.189 410 G CA 0.376 45.551 45.100 0.125 0.000 1.069 410 G HN 1.849 nan 8.290 nan 0.000 0.508 411 G N -0.681 108.205 108.800 0.144 0.000 2.155 411 G HA2 0.003 3.962 3.960 -0.000 0.000 0.257 411 G HA3 0.003 3.962 3.960 -0.000 0.000 0.257 411 G C 0.634 175.632 174.900 0.163 0.000 0.983 411 G CA 0.762 45.970 45.100 0.180 0.000 0.676 411 G HN 1.902 nan 8.290 nan 0.000 0.528 412 V N 1.156 121.071 119.914 0.002 0.000 2.427 412 V HA 0.479 4.599 4.120 -0.000 0.000 0.268 412 V C 1.239 177.224 176.094 -0.182 0.000 1.046 412 V CA 0.017 62.205 62.300 -0.187 0.000 0.970 412 V CB 1.263 32.979 31.823 -0.178 0.000 1.001 412 V HN 0.371 nan 8.190 nan 0.000 0.476 413 R N 3.240 123.627 120.500 -0.189 0.000 2.556 413 R HA 0.322 4.662 4.340 -0.000 0.000 0.276 413 R C 0.288 176.400 176.300 -0.313 0.000 0.931 413 R CA -0.241 55.669 56.100 -0.316 0.000 1.061 413 R CB 0.823 30.848 30.300 -0.459 0.000 1.432 413 R HN 0.417 nan 8.270 nan 0.000 0.547 414 R N -0.463 119.920 120.500 -0.195 0.000 2.807 414 R HA 0.409 4.749 4.340 -0.000 0.000 0.276 414 R C 0.955 177.169 176.300 -0.144 0.000 0.979 414 R CA -0.341 55.675 56.100 -0.141 0.000 0.928 414 R CB 1.444 31.728 30.300 -0.027 0.000 1.191 414 R HN 0.085 nan 8.270 nan 0.000 0.471 415 G N 0.072 108.809 108.800 -0.106 0.000 2.432 415 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 415 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 415 G C 1.127 176.029 174.900 0.003 0.000 1.135 415 G CA 1.527 46.587 45.100 -0.066 0.000 0.767 415 G HN 0.676 nan 8.290 nan 0.000 0.550 416 T N -0.931 113.646 114.554 0.038 0.000 2.915 416 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 416 T C 1.717 176.491 174.700 0.122 0.000 1.071 416 T CA 1.460 63.667 62.100 0.178 0.000 1.132 416 T CB -0.131 68.879 68.868 0.237 0.000 0.878 416 T HN 0.175 nan 8.240 nan 0.000 0.479 417 D N 1.367 121.720 120.400 -0.079 0.000 2.117 417 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 417 D C 2.380 178.596 176.300 -0.139 0.000 0.982 417 D CA 0.760 54.556 54.000 -0.339 0.000 0.828 417 D CB -0.463 39.837 40.800 -0.835 0.000 0.967 417 D HN 0.305 nan 8.370 nan 0.000 0.464 418 V N 1.593 121.460 119.914 -0.079 0.000 2.295 418 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 418 V C 2.753 178.929 176.094 0.138 0.000 1.049 418 V CA 1.178 63.504 62.300 0.044 0.000 1.024 418 V CB -0.577 31.275 31.823 0.047 0.000 0.648 418 V HN 0.184 nan 8.190 nan 0.000 0.447 419 L N -0.494 120.820 121.223 0.152 0.000 2.043 419 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 419 L C 2.631 179.662 176.870 0.268 0.000 1.075 419 L CA 1.917 56.875 54.840 0.197 0.000 0.752 419 L CB -0.649 41.522 42.059 0.187 0.000 0.891 419 L HN 0.330 nan 8.230 nan 0.000 0.432 420 K N -0.160 120.425 120.400 0.308 0.000 2.057 420 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 420 K C 2.212 178.939 176.600 0.213 0.000 1.049 420 K CA 1.423 57.862 56.287 0.252 0.000 0.931 420 K CB -0.285 32.322 32.500 0.179 0.000 0.714 420 K HN 0.303 nan 8.250 nan 0.000 0.440 421 A N 1.271 124.247 122.820 0.261 0.000 1.930 421 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 421 A C 2.099 179.771 177.584 0.146 0.000 1.175 421 A CA 1.156 53.317 52.037 0.208 0.000 0.627 421 A CB -0.555 18.603 19.000 0.264 0.000 0.815 421 A HN 0.145 nan 8.150 nan 0.000 0.443 422 L N -0.919 120.395 121.223 0.151 0.000 2.056 422 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 422 L C 2.632 179.561 176.870 0.098 0.000 1.078 422 L CA 1.182 56.092 54.840 0.116 0.000 0.749 422 L CB -0.728 41.403 42.059 0.121 0.000 0.901 422 L HN 0.456 nan 8.230 nan 0.000 0.433 423 C N -0.139 119.234 119.300 0.120 0.000 2.422 423 C HA -0.115 4.345 4.460 -0.000 0.000 0.279 423 C C 2.625 177.663 174.990 0.080 0.000 1.305 423 C CA 0.433 59.515 59.018 0.107 0.000 1.757 423 C CB -0.790 27.040 27.740 0.151 0.000 1.962 423 C HN 0.437 nan 8.230 nan 0.000 0.499 424 L N 0.208 121.477 121.223 0.077 0.000 2.478 424 L HA 0.146 4.486 4.340 -0.000 0.000 0.223 424 L C 1.908 178.799 176.870 0.035 0.000 1.140 424 L CA 1.224 56.094 54.840 0.050 0.000 0.842 424 L CB -0.376 41.707 42.059 0.041 0.000 0.953 424 L HN 0.568 nan 8.230 nan 0.000 0.452 425 G N -0.717 108.105 108.800 0.037 0.000 2.159 425 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.170 425 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.170 425 G C 0.295 175.189 174.900 -0.010 0.000 1.007 425 G CA -0.218 44.889 45.100 0.012 0.000 0.672 425 G HN 0.399 nan 8.290 nan 0.000 0.507 426 A N -0.060 122.768 122.820 0.014 0.000 2.462 426 A HA 0.695 5.014 4.320 -0.000 0.000 0.243 426 A C 1.268 178.814 177.584 -0.062 0.000 1.076 426 A CA 1.286 53.313 52.037 -0.015 0.000 0.773 426 A CB 0.626 19.670 19.000 0.074 0.000 1.010 426 A HN 0.382 nan 8.150 nan 0.000 0.493 427 K N 1.110 121.361 120.400 -0.247 0.000 2.116 427 K HA 0.180 4.500 4.320 -0.000 0.000 0.203 427 K C 0.761 177.349 176.600 -0.021 0.000 1.052 427 K CA 1.423 57.550 56.287 -0.267 0.000 0.952 427 K CB 0.080 32.189 32.500 -0.651 0.000 0.729 427 K HN 0.957 nan 8.250 nan 0.000 0.446 428 G N -1.361 107.516 108.800 0.128 0.000 2.677 428 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 428 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 428 G C -1.856 173.433 174.900 0.648 0.000 1.435 428 G CA -0.686 44.763 45.100 0.582 0.000 0.826 428 G HN -0.104 nan 8.290 nan 0.000 0.491 429 V N 0.323 120.534 119.914 0.495 0.000 2.487 429 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 429 V C 0.806 176.786 176.094 -0.190 0.000 1.028 429 V CA -0.219 62.232 62.300 0.252 0.000 0.860 429 V CB 1.452 33.385 31.823 0.183 0.000 0.991 429 V HN 1.108 nan 8.190 nan 0.000 0.427 430 G N 3.905 112.413 108.800 -0.487 0.000 2.412 430 G HA2 0.706 4.666 3.960 -0.000 0.000 0.318 430 G HA3 0.706 4.666 3.960 -0.000 0.000 0.318 430 G C -1.328 173.341 174.900 -0.386 0.000 1.146 430 G CA -0.420 44.013 45.100 -1.111 0.000 0.882 430 G HN 0.468 nan 8.290 nan 0.000 0.501 431 L N 0.635 121.690 121.223 -0.279 0.000 2.408 431 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 431 L C 0.951 177.821 176.870 0.001 0.000 0.986 431 L CA -0.187 54.617 54.840 -0.060 0.000 0.820 431 L CB 2.242 44.340 42.059 0.065 0.000 1.303 431 L HN 0.713 nan 8.230 nan 0.000 0.411 432 G N 0.661 109.426 108.800 -0.057 0.000 2.613 432 G HA2 0.107 4.067 3.960 -0.000 0.000 0.218 432 G HA3 0.107 4.067 3.960 -0.000 0.000 0.218 432 G C 1.236 176.013 174.900 -0.206 0.000 1.508 432 G CA -0.093 44.944 45.100 -0.106 0.000 0.788 432 G HN 0.489 nan 8.290 nan 0.000 0.603 433 R N 1.213 121.526 120.500 -0.311 0.000 2.112 433 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 433 R C -0.103 175.743 176.300 -0.756 0.000 1.137 433 R CA 2.203 57.934 56.100 -0.615 0.000 0.944 433 R CB -1.290 28.722 30.300 -0.480 0.000 0.857 433 R HN 0.294 nan 8.270 nan 0.000 0.435 434 P HA -0.187 nan 4.420 nan 0.000 0.216 434 P C 0.883 177.879 177.300 -0.506 0.000 1.154 434 P CA 1.519 64.398 63.100 -0.369 0.000 0.865 434 P CB -0.095 31.331 31.700 -0.456 0.000 0.789 435 F N -1.614 118.154 119.950 -0.303 0.000 2.259 435 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 435 F C 2.259 177.863 175.800 -0.326 0.000 1.088 435 F CA 0.828 58.652 58.000 -0.294 0.000 1.358 435 F CB -0.942 37.920 39.000 -0.230 0.000 1.040 435 F HN -0.193 nan 8.300 nan 0.000 0.505 436 L N -1.283 119.754 121.223 -0.310 0.000 2.083 436 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 436 L C 2.262 178.975 176.870 -0.263 0.000 1.083 436 L CA 1.170 55.734 54.840 -0.459 0.000 0.752 436 L CB -0.685 40.813 42.059 -0.936 0.000 0.899 436 L HN 0.141 nan 8.230 nan 0.000 0.433 437 Y N -0.490 119.729 120.300 -0.136 0.000 2.220 437 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 437 Y C 2.594 178.454 175.900 -0.067 0.000 1.129 437 Y CA 0.461 58.565 58.100 0.007 0.000 1.161 437 Y CB -1.226 37.312 38.460 0.130 0.000 0.997 437 Y HN 0.099 nan 8.280 nan 0.000 0.522 438 A N 0.368 123.057 122.820 -0.217 0.000 1.902 438 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 438 A C 2.166 179.641 177.584 -0.181 0.000 1.181 438 A CA 2.032 53.664 52.037 -0.675 0.000 0.623 438 A CB -0.941 17.336 19.000 -1.206 0.000 0.818 438 A HN 0.476 nan 8.150 nan 0.000 0.443 439 N N -0.134 118.509 118.700 -0.094 0.000 2.244 439 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 439 N C 1.774 177.309 175.510 0.042 0.000 1.016 439 N CA 1.672 54.717 53.050 -0.008 0.000 0.866 439 N CB -0.188 38.288 38.487 -0.018 0.000 0.980 439 N HN 0.332 nan 8.380 nan 0.000 0.430 440 S N -1.151 114.594 115.700 0.076 0.000 2.383 440 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 440 S C 2.030 176.669 174.600 0.065 0.000 1.026 440 S CA 0.923 59.200 58.200 0.129 0.000 0.981 440 S CB -0.256 63.102 63.200 0.262 0.000 0.818 440 S HN 0.537 nan 8.310 nan 0.000 0.472 441 C N -0.734 118.594 119.300 0.046 0.000 2.507 441 C HA 0.194 4.654 4.460 -0.000 0.000 0.280 441 C C 1.391 176.173 174.990 -0.347 0.000 1.345 441 C CA 0.015 58.942 59.018 -0.152 0.000 1.736 441 C CB -0.943 26.725 27.740 -0.119 0.000 2.060 441 C HN 0.637 nan 8.230 nan 0.000 0.498 442 Y N 0.375 120.727 120.300 0.086 0.000 2.707 442 Y HA 0.417 4.967 4.550 -0.000 0.000 0.249 442 Y C 1.492 177.417 175.900 0.042 0.000 1.166 442 Y CA 0.409 58.557 58.100 0.080 0.000 1.184 442 Y CB -0.378 38.164 38.460 0.136 0.000 1.240 442 Y HN 0.381 nan 8.280 nan 0.000 0.547 443 G N 1.996 110.873 108.800 0.128 0.000 2.574 443 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.282 443 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.282 443 G C 1.312 176.255 174.900 0.071 0.000 1.257 443 G CA 0.600 45.749 45.100 0.081 0.000 0.956 443 G HN 0.500 nan 8.290 nan 0.000 0.560 444 R N -0.037 120.494 120.500 0.052 0.000 2.105 444 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 444 R C 1.935 178.264 176.300 0.047 0.000 1.135 444 R CA 2.052 58.173 56.100 0.036 0.000 0.967 444 R CB -0.581 29.733 30.300 0.023 0.000 0.861 444 R HN 0.448 nan 8.270 nan 0.000 0.442 445 N N 0.735 119.478 118.700 0.071 0.000 2.381 445 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 445 N C 1.811 177.364 175.510 0.071 0.000 1.025 445 N CA 1.373 54.464 53.050 0.069 0.000 0.888 445 N CB -0.355 38.177 38.487 0.076 0.000 0.965 445 N HN 0.515 nan 8.380 nan 0.000 0.438 446 G N 0.612 109.472 108.800 0.100 0.000 2.404 446 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 446 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 446 G C 1.680 176.518 174.900 -0.104 0.000 1.174 446 G CA 0.550 45.672 45.100 0.037 0.000 0.780 446 G HN 0.166 nan 8.290 nan 0.000 0.537 447 V N 0.777 120.677 119.914 -0.023 0.000 2.287 447 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 447 V C 2.604 178.772 176.094 0.124 0.000 1.053 447 V CA 2.350 64.695 62.300 0.076 0.000 1.027 447 V CB -0.422 31.445 31.823 0.074 0.000 0.646 447 V HN 0.567 nan 8.190 nan 0.000 0.447 448 E N 0.153 120.400 120.200 0.077 0.000 2.077 448 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 448 E C 2.209 178.875 176.600 0.110 0.000 0.989 448 E CA 1.570 58.022 56.400 0.087 0.000 0.800 448 E CB -0.038 29.694 29.700 0.053 0.000 0.746 448 E HN 0.450 nan 8.360 nan 0.000 0.452 449 K N 0.723 121.185 120.400 0.103 0.000 2.097 449 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 449 K C 1.740 178.452 176.600 0.187 0.000 1.049 449 K CA 1.459 57.830 56.287 0.140 0.000 0.933 449 K CB -0.475 32.139 32.500 0.191 0.000 0.717 449 K HN 0.171 nan 8.250 nan 0.000 0.442 450 A N 0.618 123.530 122.820 0.153 0.000 1.933 450 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 450 A C 2.234 179.888 177.584 0.115 0.000 1.175 450 A CA 1.650 53.728 52.037 0.069 0.000 0.628 450 A CB -0.626 18.174 19.000 -0.332 0.000 0.814 450 A HN 0.358 nan 8.150 nan 0.000 0.444 451 I N -0.613 120.128 120.570 0.285 0.000 2.315 451 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 451 I C 2.462 178.750 176.117 0.286 0.000 1.117 451 I CA 1.515 63.060 61.300 0.409 0.000 1.404 451 I CB -0.397 37.807 38.000 0.340 0.000 1.071 451 I HN 0.433 nan 8.210 nan 0.000 0.419 452 E N 0.915 121.218 120.200 0.171 0.000 2.072 452 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 452 E C 2.309 178.959 176.600 0.083 0.000 0.985 452 E CA 1.077 57.548 56.400 0.118 0.000 0.801 452 E CB -0.003 29.745 29.700 0.079 0.000 0.750 452 E HN 0.450 nan 8.360 nan 0.000 0.452 453 I N 0.721 121.326 120.570 0.059 0.000 2.127 453 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 453 I C 2.422 178.520 176.117 -0.032 0.000 1.075 453 I CA 0.763 62.065 61.300 0.004 0.000 1.334 453 I CB -0.126 37.870 38.000 -0.006 0.000 1.040 453 I HN 0.149 nan 8.210 nan 0.000 0.405 454 L N 0.866 122.041 121.223 -0.081 0.000 2.056 454 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 454 L C 2.637 179.490 176.870 -0.028 0.000 1.078 454 L CA 1.652 56.366 54.840 -0.210 0.000 0.749 454 L CB -0.731 40.948 42.059 -0.634 0.000 0.901 454 L HN 0.108 nan 8.230 nan 0.000 0.433 455 R N -0.485 120.119 120.500 0.174 0.000 2.080 455 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 455 R C 1.875 178.245 176.300 0.116 0.000 1.137 455 R CA 2.104 58.357 56.100 0.254 0.000 0.943 455 R CB -0.458 29.984 30.300 0.236 0.000 0.846 455 R HN 0.363 nan 8.270 nan 0.000 0.431 456 D N 0.508 120.951 120.400 0.071 0.000 2.123 456 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 456 D C 1.828 178.138 176.300 0.018 0.000 0.992 456 D CA 1.376 55.398 54.000 0.036 0.000 0.833 456 D CB -0.277 40.535 40.800 0.021 0.000 0.954 456 D HN 0.446 nan 8.370 nan 0.000 0.455 457 E N -0.027 120.173 120.200 0.001 0.000 2.118 457 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 457 E C 2.303 178.901 176.600 -0.003 0.000 0.992 457 E CA 0.517 56.908 56.400 -0.016 0.000 0.804 457 E CB -0.034 29.638 29.700 -0.047 0.000 0.741 457 E HN 0.348 nan 8.360 nan 0.000 0.458 458 I N 0.875 121.458 120.570 0.022 0.000 2.286 458 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 458 I C 2.233 178.365 176.117 0.026 0.000 1.104 458 I CA 1.053 62.377 61.300 0.040 0.000 1.397 458 I CB -0.174 37.889 38.000 0.104 0.000 1.072 458 I HN 0.071 nan 8.210 nan 0.000 0.417 459 E N 0.624 120.844 120.200 0.033 0.000 2.047 459 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 459 E C 2.343 178.941 176.600 -0.003 0.000 0.987 459 E CA 1.277 57.689 56.400 0.020 0.000 0.799 459 E CB -0.083 29.634 29.700 0.028 0.000 0.752 459 E HN 0.434 nan 8.360 nan 0.000 0.449 460 M N 0.397 119.994 119.600 -0.005 0.000 2.067 460 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 460 M C 2.464 178.741 176.300 -0.039 0.000 1.069 460 M CA 1.269 56.559 55.300 -0.017 0.000 1.117 460 M CB -0.179 32.413 32.600 -0.014 0.000 1.334 460 M HN -0.045 nan 8.290 nan 0.000 0.407 461 S N 0.169 115.839 115.700 -0.050 0.000 2.453 461 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 461 S C 1.749 176.264 174.600 -0.142 0.000 1.005 461 S CA 0.829 58.969 58.200 -0.100 0.000 0.949 461 S CB -0.245 62.896 63.200 -0.099 0.000 0.774 461 S HN 0.426 nan 8.310 nan 0.000 0.510 462 M N 1.440 120.987 119.600 -0.090 0.000 2.086 462 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 462 M C 2.141 178.394 176.300 -0.079 0.000 1.067 462 M CA 1.446 56.695 55.300 -0.085 0.000 1.116 462 M CB -0.120 32.461 32.600 -0.033 0.000 1.348 462 M HN 0.135 nan 8.290 nan 0.000 0.407 463 R N 0.250 120.718 120.500 -0.055 0.000 2.103 463 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 463 R C 2.069 178.334 176.300 -0.058 0.000 1.142 463 R CA 1.627 57.701 56.100 -0.044 0.000 0.960 463 R CB -0.676 29.607 30.300 -0.029 0.000 0.858 463 R HN 0.465 nan 8.270 nan 0.000 0.439 464 L N 0.462 121.638 121.223 -0.078 0.000 2.376 464 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 464 L C 2.252 179.051 176.870 -0.118 0.000 1.133 464 L CA 0.522 55.312 54.840 -0.083 0.000 0.816 464 L CB -0.214 41.796 42.059 -0.080 0.000 0.933 464 L HN 0.225 nan 8.230 nan 0.000 0.449 465 L N -0.052 121.068 121.223 -0.172 0.000 2.395 465 L HA 0.031 4.371 4.340 -0.000 0.000 0.218 465 L C 1.296 178.105 176.870 -0.101 0.000 1.130 465 L CA 0.787 55.503 54.840 -0.206 0.000 0.826 465 L CB -0.237 41.649 42.059 -0.288 0.000 0.941 465 L HN 0.533 nan 8.230 nan 0.000 0.451 466 G N 0.522 109.279 108.800 -0.072 0.000 2.142 466 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 466 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 466 G C -0.031 174.853 174.900 -0.027 0.000 1.015 466 G CA 0.224 45.301 45.100 -0.039 0.000 0.716 466 G HN 0.313 nan 8.290 nan 0.000 0.508 467 V N -3.845 116.050 119.914 -0.032 0.000 3.141 467 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 467 V C 0.709 176.796 176.094 -0.011 0.000 1.157 467 V CA 0.419 62.709 62.300 -0.015 0.000 1.041 467 V CB 1.741 33.558 31.823 -0.010 0.000 1.071 467 V HN 0.994 nan 8.190 nan 0.000 0.441 468 T N -2.399 112.156 114.554 0.001 0.000 3.058 468 T HA 0.456 4.806 4.350 -0.000 0.000 0.278 468 T C 0.436 175.145 174.700 0.015 0.000 0.974 468 T CA 0.507 62.610 62.100 0.005 0.000 0.893 468 T CB -0.412 68.460 68.868 0.006 0.000 1.138 468 T HN 1.684 nan 8.240 nan 0.000 0.529 469 S N -0.109 115.603 115.700 0.019 0.000 2.596 469 S HA 0.612 5.082 4.470 -0.000 0.000 0.270 469 S C 0.485 175.105 174.600 0.033 0.000 1.155 469 S CA -0.965 57.252 58.200 0.029 0.000 0.827 469 S CB 0.857 64.076 63.200 0.031 0.000 1.130 469 S HN -0.108 nan 8.310 nan 0.000 0.467 470 I N 1.261 121.856 120.570 0.041 0.000 2.264 470 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 470 I C 2.840 178.983 176.117 0.043 0.000 1.111 470 I CA 2.035 63.363 61.300 0.047 0.000 1.382 470 I CB -1.952 36.080 38.000 0.053 0.000 1.060 470 I HN 0.916 nan 8.210 nan 0.000 0.418 471 A N 0.236 123.079 122.820 0.039 0.000 2.070 471 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 471 A C 2.097 179.699 177.584 0.030 0.000 1.159 471 A CA 1.239 53.296 52.037 0.033 0.000 0.656 471 A CB -0.562 18.457 19.000 0.032 0.000 0.800 471 A HN 0.511 nan 8.150 nan 0.000 0.453 472 E N -0.610 119.607 120.200 0.028 0.000 2.481 472 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 472 E C -0.419 176.198 176.600 0.029 0.000 1.047 472 E CA -0.277 56.138 56.400 0.025 0.000 0.867 472 E CB -0.043 29.668 29.700 0.018 0.000 0.858 472 E HN 0.550 nan 8.360 nan 0.000 0.513 473 L N 2.446 123.691 121.223 0.036 0.000 2.407 473 L HA 0.144 4.484 4.340 -0.000 0.000 0.282 473 L C 0.127 177.029 176.870 0.053 0.000 1.110 473 L CA 0.418 55.288 54.840 0.049 0.000 0.863 473 L CB 0.166 42.261 42.059 0.061 0.000 1.207 473 L HN -0.121 nan 8.230 nan 0.000 0.454 474 K N 3.795 124.228 120.400 0.056 0.000 2.444 474 K HA 0.415 4.735 4.320 -0.000 0.000 0.252 474 K C -1.912 174.727 176.600 0.066 0.000 0.993 474 K CA -1.722 54.596 56.287 0.052 0.000 0.847 474 K CB 1.845 34.369 32.500 0.040 0.000 1.340 474 K HN -0.033 nan 8.250 nan 0.000 0.446 475 P HA -0.224 nan 4.420 nan 0.000 0.218 475 P C 0.487 177.826 177.300 0.066 0.000 1.148 475 P CA 1.357 64.493 63.100 0.060 0.000 0.822 475 P CB 0.067 31.792 31.700 0.042 0.000 0.784 476 D N -1.051 119.383 120.400 0.057 0.000 2.378 476 D HA -0.116 4.523 4.640 -0.000 0.000 0.222 476 D C 1.362 177.708 176.300 0.076 0.000 0.980 476 D CA 0.655 54.689 54.000 0.057 0.000 0.907 476 D CB -0.492 40.334 40.800 0.042 0.000 0.899 476 D HN 0.097 nan 8.370 nan 0.000 0.527 477 L N 0.112 121.393 121.223 0.096 0.000 2.558 477 L HA 0.279 4.619 4.340 -0.000 0.000 0.225 477 L C 0.679 177.678 176.870 0.216 0.000 1.128 477 L CA 0.355 55.273 54.840 0.129 0.000 0.868 477 L CB -0.437 41.691 42.059 0.116 0.000 1.006 477 L HN 0.077 nan 8.230 nan 0.000 0.454 478 L N -0.724 120.603 121.223 0.173 0.000 2.334 478 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 478 L C -0.476 176.459 176.870 0.108 0.000 1.013 478 L CA -0.825 54.111 54.840 0.160 0.000 0.816 478 L CB 1.777 43.901 42.059 0.107 0.000 1.278 478 L HN -0.146 nan 8.230 nan 0.000 0.431 479 D N 2.632 123.094 120.400 0.104 0.000 2.412 479 D HA 0.295 4.935 4.640 -0.000 0.000 0.224 479 D C 0.106 176.444 176.300 0.062 0.000 1.093 479 D CA -0.175 53.875 54.000 0.083 0.000 0.850 479 D CB 1.086 41.948 40.800 0.103 0.000 1.046 479 D HN 0.394 nan 8.370 nan 0.000 0.507 480 L N 2.816 124.063 121.223 0.040 0.000 2.700 480 L HA 0.072 4.412 4.340 -0.000 0.000 0.234 480 L C 2.061 178.942 176.870 0.017 0.000 1.156 480 L CA -0.042 54.813 54.840 0.025 0.000 0.946 480 L CB -0.058 42.012 42.059 0.017 0.000 1.216 480 L HN 0.360 nan 8.230 nan 0.000 0.493 481 S N -1.350 114.358 115.700 0.014 0.000 2.442 481 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 481 S C 1.606 176.204 174.600 -0.004 0.000 1.007 481 S CA 1.370 59.570 58.200 0.000 0.000 0.965 481 S CB -0.572 62.622 63.200 -0.010 0.000 0.773 481 S HN 0.529 nan 8.310 nan 0.000 0.504 482 T N -1.540 113.016 114.554 0.003 0.000 3.182 482 T HA 0.386 4.736 4.350 -0.000 0.000 0.277 482 T C 1.174 175.884 174.700 0.016 0.000 1.013 482 T CA -0.477 61.625 62.100 0.003 0.000 0.900 482 T CB 0.087 68.948 68.868 -0.010 0.000 1.098 482 T HN 0.211 nan 8.240 nan 0.000 0.543 483 L N 0.974 122.204 121.223 0.012 0.000 2.127 483 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 483 L C 1.427 178.294 176.870 -0.004 0.000 1.089 483 L CA 1.644 56.484 54.840 0.000 0.000 0.757 483 L CB -0.333 41.720 42.059 -0.010 0.000 0.899 483 L HN 0.220 nan 8.230 nan 0.000 0.434 484 K N 0.062 120.462 120.400 -0.000 0.000 2.417 484 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 484 K C 0.862 177.465 176.600 0.005 0.000 1.023 484 K CA 0.448 56.736 56.287 0.001 0.000 1.122 484 K CB 0.175 32.676 32.500 0.001 0.000 0.850 484 K HN 0.215 nan 8.250 nan 0.000 0.521 485 A N 2.199 125.024 122.820 0.008 0.000 3.074 485 A HA 0.069 4.388 4.320 -0.000 0.000 0.251 485 A C 0.249 177.843 177.584 0.016 0.000 1.695 485 A CA -0.191 51.852 52.037 0.010 0.000 1.343 485 A CB -0.719 18.286 19.000 0.009 0.000 1.078 485 A HN 0.137 nan 8.150 nan 0.000 0.644 486 R N 1.568 122.078 120.500 0.016 0.000 2.205 486 R HA 0.340 4.680 4.340 -0.000 0.000 0.342 486 R C -0.252 176.064 176.300 0.027 0.000 1.058 486 R CA 0.328 56.441 56.100 0.022 0.000 0.904 486 R CB 0.317 30.631 30.300 0.023 0.000 1.089 486 R HN 0.507 nan 8.270 nan 0.000 0.471 487 T N -0.343 114.228 114.554 0.028 0.000 2.932 487 T HA 0.541 4.891 4.350 -0.000 0.000 0.289 487 T C -0.464 174.257 174.700 0.034 0.000 1.039 487 T CA -0.787 61.329 62.100 0.027 0.000 1.024 487 T CB 2.042 70.922 68.868 0.019 0.000 1.090 487 T HN 0.165 nan 8.240 nan 0.000 0.496 488 V N 1.674 121.606 119.914 0.030 0.000 2.419 488 V HA 0.645 4.765 4.120 -0.000 0.000 0.287 488 V C 0.985 177.092 176.094 0.020 0.000 1.017 488 V CA -0.817 61.503 62.300 0.033 0.000 0.844 488 V CB 1.107 32.954 31.823 0.040 0.000 1.011 488 V HN 1.290 nan 8.190 nan 0.000 0.429 489 G N 3.254 112.065 108.800 0.019 0.000 2.594 489 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 489 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 489 G C -0.008 174.896 174.900 0.007 0.000 1.229 489 G CA -0.293 44.812 45.100 0.009 0.000 0.843 489 G HN 0.541 nan 8.290 nan 0.000 0.578 490 V N 2.892 122.805 119.914 -0.002 0.000 2.763 490 V HA 0.070 4.190 4.120 -0.000 0.000 0.306 490 V C -1.433 174.661 176.094 -0.001 0.000 1.059 490 V CA -0.700 61.597 62.300 -0.005 0.000 1.138 490 V CB 1.016 32.829 31.823 -0.016 0.000 0.940 490 V HN 0.601 nan 8.190 nan 0.000 0.489 491 P HA 0.037 nan 4.420 nan 0.000 0.265 491 P C -0.368 176.936 177.300 0.007 0.000 1.187 491 P CA -0.033 63.072 63.100 0.009 0.000 0.766 491 P CB 0.207 31.914 31.700 0.011 0.000 0.820 492 N N 2.053 120.763 118.700 0.015 0.000 2.454 492 N HA -0.037 4.702 4.740 -0.000 0.000 0.254 492 N C 0.101 175.627 175.510 0.027 0.000 1.228 492 N CA 0.395 53.457 53.050 0.019 0.000 0.900 492 N CB 0.140 38.645 38.487 0.031 0.000 1.089 492 N HN 0.446 nan 8.380 nan 0.000 0.449 493 D N 2.389 122.806 120.400 0.030 0.000 2.402 493 D HA 0.055 4.694 4.640 -0.000 0.000 0.235 493 D C 1.124 177.483 176.300 0.099 0.000 1.226 493 D CA -0.289 53.743 54.000 0.053 0.000 0.918 493 D CB 0.515 41.334 40.800 0.032 0.000 1.043 493 D HN 0.125 nan 8.370 nan 0.000 0.506 494 V N 4.762 124.722 119.914 0.075 0.000 2.233 494 V HA -0.284 3.835 4.120 -0.000 0.000 0.247 494 V C 2.599 178.744 176.094 0.086 0.000 1.050 494 V CA 1.447 63.791 62.300 0.073 0.000 1.010 494 V CB -0.505 31.349 31.823 0.051 0.000 0.637 494 V HN 0.595 nan 8.190 nan 0.000 0.444 495 L N -1.480 119.794 121.223 0.086 0.000 2.017 495 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 495 L C 2.509 179.435 176.870 0.093 0.000 1.073 495 L CA 2.201 57.087 54.840 0.077 0.000 0.745 495 L CB -0.781 41.320 42.059 0.069 0.000 0.894 495 L HN 0.403 nan 8.230 nan 0.000 0.432 496 Y N 1.402 121.720 120.300 0.031 0.000 2.128 496 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 496 Y C 2.511 178.451 175.900 0.067 0.000 1.154 496 Y CA 1.878 60.001 58.100 0.037 0.000 1.149 496 Y CB -0.191 38.274 38.460 0.008 0.000 0.976 496 Y HN 0.231 nan 8.280 nan 0.000 0.505 497 N N 0.094 118.927 118.700 0.222 0.000 2.409 497 N HA -0.117 4.623 4.740 -0.000 0.000 0.179 497 N C 1.679 177.260 175.510 0.118 0.000 1.032 497 N CA 1.191 54.347 53.050 0.177 0.000 0.898 497 N CB -0.188 38.404 38.487 0.175 0.000 0.971 497 N HN 0.472 nan 8.380 nan 0.000 0.441 498 E N 1.143 121.387 120.200 0.074 0.000 2.046 498 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 498 E C 1.779 178.388 176.600 0.016 0.000 0.982 498 E CA 0.616 57.043 56.400 0.046 0.000 0.800 498 E CB -0.415 29.307 29.700 0.035 0.000 0.756 498 E HN -0.019 nan 8.360 nan 0.000 0.449 499 V N 0.011 119.919 119.914 -0.011 0.000 2.809 499 V HA -0.046 4.074 4.120 -0.000 0.000 0.256 499 V C 0.456 176.510 176.094 -0.067 0.000 1.080 499 V CA 0.865 63.138 62.300 -0.044 0.000 1.102 499 V CB -0.505 31.285 31.823 -0.055 0.000 0.705 499 V HN 0.410 nan 8.190 nan 0.000 0.475 500 Y N 2.313 122.498 120.300 -0.190 0.000 2.511 500 Y HA 0.210 4.760 4.550 -0.000 0.000 0.332 500 Y C 0.369 176.215 175.900 -0.091 0.000 1.177 500 Y CA 0.112 58.098 58.100 -0.189 0.000 1.422 500 Y CB 0.366 38.679 38.460 -0.245 0.000 1.271 500 Y HN 0.349 nan 8.280 nan 0.000 0.550 501 E N 4.403 124.024 120.200 -0.965 0.000 2.176 501 E HA 0.374 4.724 4.350 -0.000 0.000 0.267 501 E C -0.266 175.722 176.600 -1.020 0.000 0.893 501 E CA -0.774 55.205 56.400 -0.701 0.000 0.761 501 E CB 1.537 31.015 29.700 -0.370 0.000 1.133 501 E HN 0.897 nan 8.360 nan 0.000 0.409 502 G N 3.199 111.672 108.800 -0.544 0.000 2.562 502 G HA2 0.375 4.335 3.960 -0.000 0.000 0.275 502 G HA3 0.375 4.335 3.960 -0.000 0.000 0.275 502 G C -2.124 172.708 174.900 -0.114 0.000 1.196 502 G CA -0.944 44.024 45.100 -0.220 0.000 0.908 502 G HN 0.289 nan 8.290 nan 0.000 0.524 503 P HA 0.242 nan 4.420 nan 0.000 0.268 503 P C 0.163 177.454 177.300 -0.015 0.000 1.208 503 P CA 0.030 63.125 63.100 -0.007 0.000 0.777 503 P CB 0.734 32.451 31.700 0.029 0.000 0.875 504 T N -0.908 113.634 114.554 -0.021 0.000 2.924 504 T HA 0.642 4.991 4.350 -0.000 0.000 0.291 504 T C -0.110 174.581 174.700 -0.015 0.000 1.045 504 T CA -1.002 61.088 62.100 -0.017 0.000 1.015 504 T CB 0.624 69.478 68.868 -0.024 0.000 1.103 504 T HN 0.092 nan 8.240 nan 0.000 0.496 505 L N 1.339 122.555 121.223 -0.012 0.000 2.453 505 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 505 L C 1.435 178.284 176.870 -0.035 0.000 1.179 505 L CA -0.797 54.031 54.840 -0.020 0.000 0.813 505 L CB 0.721 42.772 42.059 -0.013 0.000 1.110 505 L HN 0.808 nan 8.230 nan 0.000 0.466 506 T N 0.987 115.506 114.554 -0.058 0.000 2.802 506 T HA 0.161 4.511 4.350 -0.000 0.000 0.305 506 T C -0.278 174.360 174.700 -0.103 0.000 1.053 506 T CA -0.364 61.688 62.100 -0.080 0.000 1.058 506 T CB 0.291 69.094 68.868 -0.108 0.000 0.988 506 T HN 0.719 nan 8.240 nan 0.000 0.539 507 E N 1.133 121.272 120.200 -0.102 0.000 2.378 507 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 507 E C -0.960 175.560 176.600 -0.134 0.000 0.932 507 E CA -0.941 55.412 56.400 -0.078 0.000 0.795 507 E CB 0.829 30.547 29.700 0.030 0.000 1.296 507 E HN 0.420 nan 8.360 nan 0.000 0.438 508 F N 1.161 121.107 119.950 -0.006 0.000 2.490 508 F HA 0.078 4.605 4.527 -0.000 0.000 0.336 508 F C 1.398 177.194 175.800 -0.006 0.000 1.178 508 F CA -0.046 57.950 58.000 -0.005 0.000 1.301 508 F CB 0.433 39.430 39.000 -0.005 0.000 1.175 508 F HN 0.233 nan 8.300 nan 0.000 0.593 509 E N 0.958 121.272 120.200 0.190 0.000 2.390 509 E HA 0.024 4.374 4.350 -0.000 0.000 0.261 509 E C -0.749 175.912 176.600 0.103 0.000 1.076 509 E CA -0.266 56.196 56.400 0.103 0.000 0.905 509 E CB 0.326 30.071 29.700 0.076 0.000 0.984 509 E HN 0.362 nan 8.360 nan 0.000 0.427 510 D N 0.923 121.360 120.400 0.061 0.000 2.455 510 D HA 0.135 4.774 4.640 -0.000 0.000 0.241 510 D C 0.404 176.724 176.300 0.033 0.000 1.138 510 D CA 0.131 54.157 54.000 0.043 0.000 0.877 510 D CB 0.620 41.437 40.800 0.027 0.000 1.187 510 D HN 0.432 nan 8.370 nan 0.000 0.451 511 A N 0.000 122.833 122.820 0.021 0.000 2.254 511 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 511 A CA 0.000 52.042 52.037 0.008 0.000 0.836 511 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486