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 3h2k_1_A DATA FIRST_RESID 2 DATA SEQUENCE PARGTLLTSN FLTSYTRDAI SAMLASGXXX XXXXXPEQAK cNVRVAEFTY DATA SEQUENCE ATIGVEGEPA TASGVLLIPG GERcSGPYPL LGWGHPTEAL RAQEQAKEIR DATA SEQUENCE DAKGDDPLVT RLASQGYVVV GSDYLGLGKS NYAYHPYLHS ASEASATIDA DATA SEQUENCE MRAARSVLQH LKTPLSGKVM LSGYSQGGHT AMATQREIEA HLSKEFHLVA DATA SEQUENCE SAPISGPYAL EQTFLDSWSG SNAVGENTFG ILLGSYAIVA MQHTYKNIYL DATA SEQUENCE EPGQVFQDPW AAKVEPLFPG KQSLTDMFLN DTLPSIDKVK SYFQPGFYSD DATA SEQUENCE FPSNPANPFR QDLARNNLLE WAPQTPTLLc GSSNDATVPL KNAQTAIASF DATA SEQUENCE QQRGSNQVAL VDTGTGNASD NSAFAHMLTK EScIVVVRDQ LLDKQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.327 177.300 0.044 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.726 31.700 0.043 0.000 0.726 3 A N 1.743 124.590 122.820 0.044 0.000 2.483 3 A HA 0.378 4.728 4.320 0.049 0.000 0.238 3 A C 0.326 177.953 177.584 0.072 0.000 1.070 3 A CA -0.130 51.936 52.037 0.049 0.000 0.770 3 A CB 0.133 19.157 19.000 0.040 0.000 1.008 3 A HN 0.508 nan 8.150 nan 0.000 0.497 4 R N 0.477 121.023 120.500 0.076 0.000 2.538 4 R HA 0.286 4.656 4.340 0.049 0.000 0.282 4 R C 1.330 177.708 176.300 0.130 0.000 1.009 4 R CA 1.326 57.492 56.100 0.109 0.000 1.063 4 R CB 0.011 30.369 30.300 0.097 0.000 0.945 4 R HN 1.531 nan 8.270 nan 0.000 0.414 5 G N 2.058 110.976 108.800 0.198 0.000 2.195 5 G HA2 -0.277 3.713 3.960 0.049 0.000 0.246 5 G HA3 -0.277 3.713 3.960 0.049 0.000 0.246 5 G C 0.268 175.260 174.900 0.153 0.000 0.984 5 G CA 0.109 45.311 45.100 0.170 0.000 0.633 5 G HN 0.593 nan 8.290 nan 0.000 0.525 6 T N 1.770 116.414 114.554 0.150 0.000 2.867 6 T HA 0.352 4.732 4.350 0.049 0.000 0.297 6 T C 0.475 175.271 174.700 0.161 0.000 0.989 6 T CA 0.230 62.399 62.100 0.114 0.000 1.159 6 T CB 1.299 70.219 68.868 0.087 0.000 0.928 6 T HN 0.644 nan 8.240 nan 0.000 0.538 7 L N 5.488 126.776 121.223 0.108 0.000 2.410 7 L HA 0.245 4.615 4.340 0.049 0.000 0.273 7 L C 0.617 177.555 176.870 0.113 0.000 1.144 7 L CA 0.361 55.278 54.840 0.128 0.000 0.863 7 L CB 0.013 42.086 42.059 0.024 0.000 1.140 7 L HN 0.687 nan 8.230 nan 0.000 0.463 8 L N 2.880 124.195 121.223 0.153 0.000 2.262 8 L HA 0.240 4.610 4.340 0.049 0.000 0.197 8 L C 0.800 177.717 176.870 0.079 0.000 1.073 8 L CA 0.768 55.665 54.840 0.096 0.000 0.800 8 L CB -0.363 41.746 42.059 0.085 0.000 0.987 8 L HN 0.796 nan 8.230 nan 0.000 0.470 9 T N -2.402 112.219 114.554 0.111 0.000 2.865 9 T HA 0.688 5.068 4.350 0.049 0.000 0.294 9 T C -0.556 174.221 174.700 0.129 0.000 1.119 9 T CA -0.344 61.809 62.100 0.088 0.000 1.007 9 T CB 2.309 71.217 68.868 0.068 0.000 1.225 9 T HN 0.213 nan 8.240 nan 0.000 0.515 10 S N 0.577 116.327 115.700 0.085 0.000 2.586 10 S HA 0.716 5.216 4.470 0.049 0.000 0.277 10 S C -1.780 172.830 174.600 0.017 0.000 1.131 10 S CA -0.855 57.393 58.200 0.080 0.000 0.848 10 S CB 0.816 64.033 63.200 0.028 0.000 1.091 10 S HN 1.917 nan 8.310 nan 0.000 0.453 11 N N -0.466 118.215 118.700 -0.032 0.000 4.104 11 N HA 0.443 5.213 4.740 0.049 0.000 0.214 11 N C -1.881 173.580 175.510 -0.082 0.000 1.270 11 N CA -1.004 52.025 53.050 -0.035 0.000 0.894 11 N CB -0.179 38.338 38.487 0.050 0.000 1.495 11 N HN 0.490 nan 8.380 nan 0.000 0.506 12 F N 0.564 120.542 119.950 0.047 0.000 2.399 12 F HA 0.433 4.989 4.527 0.050 0.000 0.342 12 F C 1.369 177.175 175.800 0.011 0.000 1.106 12 F CA -0.508 57.507 58.000 0.026 0.000 1.196 12 F CB 0.890 39.892 39.000 0.004 0.000 1.163 12 F HN 0.449 nan 8.300 nan 0.000 0.547 13 L N 0.408 121.748 121.223 0.195 0.000 2.349 13 L HA 0.199 4.568 4.340 0.049 0.000 0.200 13 L C 0.837 177.734 176.870 0.045 0.000 1.064 13 L CA 0.655 55.554 54.840 0.098 0.000 0.821 13 L CB 0.406 42.508 42.059 0.071 0.000 1.027 13 L HN 0.742 nan 8.230 nan 0.000 0.476 14 T N -2.728 111.826 114.554 -0.000 0.000 2.661 14 T HA 0.355 4.735 4.350 0.049 0.000 0.305 14 T C -1.819 172.709 174.700 -0.286 0.000 1.535 14 T CA -0.273 61.732 62.100 -0.159 0.000 1.000 14 T CB 1.561 70.288 68.868 -0.235 0.000 1.811 14 T HN -0.026 nan 8.240 nan 0.000 0.471 15 S N -0.388 115.002 115.700 -0.516 0.000 2.537 15 S HA 0.743 5.243 4.470 0.049 0.000 0.271 15 S C -2.311 171.896 174.600 -0.655 0.000 1.148 15 S CA -0.556 57.342 58.200 -0.503 0.000 0.868 15 S CB 0.960 64.006 63.200 -0.257 0.000 1.115 15 S HN 0.588 nan 8.310 nan 0.000 0.461 16 Y N 1.621 121.919 120.300 -0.003 0.000 2.391 16 Y HA 0.462 5.041 4.550 0.049 0.000 0.341 16 Y C 0.932 176.825 175.900 -0.011 0.000 0.965 16 Y CA -0.939 57.157 58.100 -0.007 0.000 1.067 16 Y CB 1.942 40.399 38.460 -0.006 0.000 1.199 16 Y HN 0.708 nan 8.280 nan 0.000 0.450 17 T N -1.344 113.287 114.554 0.128 0.000 2.868 17 T HA 0.201 4.580 4.350 0.049 0.000 0.292 17 T C 1.193 175.936 174.700 0.071 0.000 1.028 17 T CA -0.732 61.409 62.100 0.068 0.000 1.059 17 T CB 1.083 69.977 68.868 0.043 0.000 0.991 17 T HN 0.893 nan 8.240 nan 0.000 0.531 18 R N 1.349 121.876 120.500 0.045 0.000 2.105 18 R HA -0.131 4.239 4.340 0.049 0.000 0.239 18 R C 1.180 177.496 176.300 0.027 0.000 1.135 18 R CA 1.696 57.817 56.100 0.035 0.000 0.967 18 R CB -0.747 29.570 30.300 0.027 0.000 0.861 18 R HN 0.605 nan 8.270 nan 0.000 0.442 19 D N 1.421 121.836 120.400 0.025 0.000 2.117 19 D HA -0.110 4.559 4.640 0.049 0.000 0.197 19 D C 2.050 178.360 176.300 0.017 0.000 0.987 19 D CA 1.803 55.813 54.000 0.018 0.000 0.829 19 D CB -0.246 40.563 40.800 0.016 0.000 0.961 19 D HN 0.450 nan 8.370 nan 0.000 0.460 20 A N 0.762 123.601 122.820 0.031 0.000 1.933 20 A HA -0.120 4.230 4.320 0.049 0.000 0.218 20 A C 2.367 179.949 177.584 -0.003 0.000 1.175 20 A CA 0.790 52.844 52.037 0.029 0.000 0.628 20 A CB -0.584 18.461 19.000 0.075 0.000 0.814 20 A HN 0.190 nan 8.150 nan 0.000 0.444 21 I N -0.640 119.931 120.570 0.002 0.000 2.286 21 I HA -0.172 4.028 4.170 0.049 0.000 0.245 21 I C 2.564 178.662 176.117 -0.032 0.000 1.104 21 I CA 1.258 62.537 61.300 -0.036 0.000 1.397 21 I CB -0.313 37.678 38.000 -0.014 0.000 1.072 21 I HN 0.204 nan 8.210 nan 0.000 0.417 22 S N 0.858 116.551 115.700 -0.012 0.000 2.399 22 S HA -0.152 4.347 4.470 0.049 0.000 0.231 22 S C 2.235 176.825 174.600 -0.017 0.000 1.022 22 S CA 1.306 59.499 58.200 -0.011 0.000 0.983 22 S CB -0.273 62.926 63.200 -0.002 0.000 0.803 22 S HN 0.537 nan 8.310 nan 0.000 0.480 23 A N 1.434 124.244 122.820 -0.016 0.000 1.902 23 A HA -0.063 4.287 4.320 0.049 0.000 0.217 23 A C 2.121 179.687 177.584 -0.029 0.000 1.181 23 A CA 1.407 53.434 52.037 -0.018 0.000 0.623 23 A CB -0.580 18.413 19.000 -0.012 0.000 0.818 23 A HN 0.475 nan 8.150 nan 0.000 0.443 24 M N -0.582 118.991 119.600 -0.045 0.000 2.086 24 M HA -0.127 4.383 4.480 0.049 0.000 0.261 24 M C 2.116 178.386 176.300 -0.051 0.000 1.067 24 M CA 1.452 56.715 55.300 -0.061 0.000 1.116 24 M CB -0.549 31.992 32.600 -0.098 0.000 1.348 24 M HN 0.376 nan 8.290 nan 0.000 0.407 25 L N -0.296 120.900 121.223 -0.045 0.000 2.046 25 L HA -0.190 4.180 4.340 0.049 0.000 0.208 25 L C 2.853 179.707 176.870 -0.027 0.000 1.077 25 L CA 1.277 56.095 54.840 -0.037 0.000 0.747 25 L CB -0.982 41.059 42.059 -0.030 0.000 0.896 25 L HN 0.315 nan 8.230 nan 0.000 0.432 26 A N -0.910 121.897 122.820 -0.022 0.000 1.902 26 A HA -0.240 4.110 4.320 0.049 0.000 0.217 26 A C 2.553 180.127 177.584 -0.017 0.000 1.181 26 A CA 2.100 54.128 52.037 -0.016 0.000 0.623 26 A CB -0.726 18.267 19.000 -0.012 0.000 0.818 26 A HN 0.369 nan 8.150 nan 0.000 0.443 27 S N -0.547 115.140 115.700 -0.021 0.000 2.368 27 S HA 0.093 4.592 4.470 0.049 0.000 0.225 27 S C 1.329 175.915 174.600 -0.023 0.000 1.030 27 S CA 1.200 59.387 58.200 -0.021 0.000 0.999 27 S CB -0.753 62.432 63.200 -0.025 0.000 0.844 27 S HN 0.795 nan 8.310 nan 0.000 0.459 38 E N 1.785 121.984 120.200 -0.003 0.000 2.418 38 E HA 0.240 4.620 4.350 0.049 0.000 0.261 38 E C -0.661 175.939 176.600 0.000 0.000 1.070 38 E CA -0.440 55.961 56.400 0.001 0.000 0.931 38 E CB 1.060 30.762 29.700 0.002 0.000 0.954 38 E HN 0.365 nan 8.360 nan 0.000 0.439 39 Q N 0.637 120.440 119.800 0.006 0.000 2.309 39 Q HA 0.510 4.879 4.340 0.049 0.000 0.264 39 Q C -0.729 175.277 176.000 0.011 0.000 1.008 39 Q CA -1.023 54.784 55.803 0.006 0.000 0.853 39 Q CB 2.113 30.856 28.738 0.008 0.000 1.314 39 Q HN 0.720 nan 8.270 nan 0.000 0.448 40 A N 1.781 124.606 122.820 0.009 0.000 2.425 40 A HA 0.127 4.477 4.320 0.049 0.000 0.242 40 A C 0.181 177.778 177.584 0.021 0.000 1.077 40 A CA 0.083 52.129 52.037 0.015 0.000 0.781 40 A CB 0.367 19.374 19.000 0.012 0.000 1.020 40 A HN 0.851 nan 8.150 nan 0.000 0.494 41 K N -0.204 120.212 120.400 0.028 0.000 2.425 41 K HA 0.196 4.545 4.320 0.049 0.000 0.201 41 K C -0.542 176.077 176.600 0.032 0.000 1.128 41 K CA 0.229 56.535 56.287 0.031 0.000 1.000 41 K CB 0.559 33.081 32.500 0.037 0.000 0.961 41 K HN 0.686 nan 8.250 nan 0.000 0.555 42 c N 1.465 120.081 118.600 0.028 0.000 2.707 42 c HA 0.440 5.040 4.570 0.049 0.000 0.313 42 c C -0.222 173.881 174.090 0.022 0.000 1.209 42 c CA -1.510 54.831 56.329 0.020 0.000 1.635 42 c CB 1.132 43.637 42.510 -0.008 0.000 2.206 42 c HN 0.308 nan 8.230 nan 0.000 0.485 43 N N 0.295 119.006 118.700 0.019 0.000 2.445 43 N HA 0.551 5.321 4.740 0.049 0.000 0.264 43 N C -1.011 174.517 175.510 0.030 0.000 1.227 43 N CA -0.131 52.938 53.050 0.032 0.000 0.963 43 N CB 1.051 39.546 38.487 0.013 0.000 1.188 43 N HN 0.424 nan 8.380 nan 0.000 0.491 44 V N 2.059 122.016 119.914 0.072 0.000 2.525 44 V HA 0.321 4.470 4.120 0.049 0.000 0.299 44 V C -0.325 175.802 176.094 0.055 0.000 1.034 44 V CA -0.888 61.462 62.300 0.083 0.000 0.863 44 V CB 1.489 33.410 31.823 0.163 0.000 0.999 44 V HN 0.486 nan 8.190 nan 0.000 0.423 45 R N 3.737 124.268 120.500 0.051 0.000 2.265 45 R HA 0.585 4.954 4.340 0.049 0.000 0.319 45 R C -0.805 175.587 176.300 0.153 0.000 1.006 45 R CA -0.611 55.538 56.100 0.082 0.000 0.880 45 R CB 1.529 31.940 30.300 0.185 0.000 1.077 45 R HN 0.414 nan 8.270 nan 0.000 0.454 46 V N 2.484 122.474 119.914 0.127 0.000 2.350 46 V HA 0.585 4.735 4.120 0.049 0.000 0.276 46 V C 0.285 176.479 176.094 0.166 0.000 1.028 46 V CA -0.653 61.729 62.300 0.136 0.000 0.860 46 V CB 1.129 33.012 31.823 0.101 0.000 0.990 46 V HN 0.897 nan 8.190 nan 0.000 0.453 47 A N 4.888 127.764 122.820 0.094 0.000 2.384 47 A HA 0.961 5.311 4.320 0.049 0.000 0.312 47 A C -0.425 177.210 177.584 0.084 0.000 1.113 47 A CA -0.721 51.305 52.037 -0.018 0.000 0.779 47 A CB 1.621 20.446 19.000 -0.292 0.000 1.307 47 A HN 0.887 nan 8.150 nan 0.000 0.436 48 E N -0.336 119.916 120.200 0.087 0.000 2.359 48 E HA 0.846 5.226 4.350 0.049 0.000 0.266 48 E C -1.102 175.642 176.600 0.239 0.000 0.920 48 E CA -0.679 55.787 56.400 0.110 0.000 0.788 48 E CB 2.011 31.728 29.700 0.028 0.000 1.279 48 E HN 1.065 nan 8.360 nan 0.000 0.438 49 F N -1.759 118.211 119.950 0.034 0.000 2.807 49 F HA 0.630 5.187 4.527 0.050 0.000 0.316 49 F C -1.499 174.379 175.800 0.130 0.000 1.162 49 F CA -0.721 57.314 58.000 0.059 0.000 0.910 49 F CB 1.527 40.555 39.000 0.048 0.000 1.314 49 F HN 0.584 nan 8.300 nan 0.000 0.454 50 T N -0.320 114.405 114.554 0.285 0.000 2.900 50 T HA 0.826 5.205 4.350 0.049 0.000 0.295 50 T C -1.470 173.452 174.700 0.371 0.000 1.044 50 T CA -0.653 61.543 62.100 0.160 0.000 0.995 50 T CB 2.096 70.981 68.868 0.029 0.000 1.072 50 T HN 1.418 nan 8.240 nan 0.000 0.473 51 Y N -0.481 119.910 120.300 0.152 0.000 2.655 51 Y HA 0.862 5.442 4.550 0.050 0.000 0.336 51 Y C -0.654 175.304 175.900 0.096 0.000 1.154 51 Y CA -2.062 56.134 58.100 0.160 0.000 1.055 51 Y CB 0.733 39.340 38.460 0.246 0.000 1.295 51 Y HN 0.958 nan 8.280 nan 0.000 0.465 52 A N 1.103 124.040 122.820 0.195 0.000 2.327 52 A HA 0.739 5.089 4.320 0.049 0.000 0.283 52 A C 0.047 177.730 177.584 0.165 0.000 1.127 52 A CA 0.444 52.533 52.037 0.087 0.000 0.810 52 A CB 0.865 19.922 19.000 0.095 0.000 1.066 52 A HN 1.034 nan 8.150 nan 0.000 0.492 53 T N 0.253 114.839 114.554 0.053 0.000 2.612 53 T HA 0.593 4.972 4.350 0.049 0.000 0.296 53 T C -1.308 173.403 174.700 0.019 0.000 1.148 53 T CA -0.094 62.061 62.100 0.092 0.000 1.077 53 T CB 0.726 69.666 68.868 0.119 0.000 1.591 53 T HN 1.159 nan 8.240 nan 0.000 0.479 54 I N 0.028 120.595 120.570 -0.005 0.000 2.846 54 I HA 0.845 5.045 4.170 0.049 0.000 0.307 54 I C 0.549 176.586 176.117 -0.134 0.000 1.053 54 I CA -0.906 60.374 61.300 -0.032 0.000 1.050 54 I CB 0.830 38.830 38.000 -0.000 0.000 1.239 54 I HN 0.781 nan 8.210 nan 0.000 0.439 55 G N 1.637 110.371 108.800 -0.109 0.000 2.525 55 G HA2 0.423 4.413 3.960 0.049 0.000 0.287 55 G HA3 0.423 4.413 3.960 0.049 0.000 0.287 55 G C 0.959 175.790 174.900 -0.115 0.000 1.350 55 G CA 0.059 45.011 45.100 -0.246 0.000 1.039 55 G HN 0.929 nan 8.290 nan 0.000 0.513 56 V N -2.591 117.284 119.914 -0.065 0.000 2.913 56 V HA 0.059 4.209 4.120 0.049 0.000 0.260 56 V C 1.313 177.416 176.094 0.015 0.000 1.098 56 V CA 1.865 64.126 62.300 -0.064 0.000 1.121 56 V CB -0.281 31.407 31.823 -0.225 0.000 0.714 56 V HN 0.449 nan 8.190 nan 0.000 0.487 57 E N 0.673 120.905 120.200 0.053 0.000 2.501 57 E HA 0.310 4.689 4.350 0.049 0.000 0.201 57 E C 1.700 178.327 176.600 0.044 0.000 1.016 57 E CA 0.594 57.024 56.400 0.050 0.000 0.920 57 E CB 0.436 30.170 29.700 0.057 0.000 1.023 57 E HN 0.850 nan 8.360 nan 0.000 0.474 58 G N 2.316 111.138 108.800 0.037 0.000 2.176 58 G HA2 -0.282 3.707 3.960 0.049 0.000 0.253 58 G HA3 -0.282 3.707 3.960 0.049 0.000 0.253 58 G C 0.306 175.227 174.900 0.034 0.000 0.979 58 G CA 0.535 45.652 45.100 0.029 0.000 0.641 58 G HN 0.350 nan 8.290 nan 0.000 0.530 59 E N 1.565 121.796 120.200 0.052 0.000 2.374 59 E HA 0.428 4.808 4.350 0.049 0.000 0.260 59 E C -2.344 174.292 176.600 0.059 0.000 1.101 59 E CA -1.708 54.727 56.400 0.059 0.000 0.907 59 E CB 0.931 30.676 29.700 0.076 0.000 1.014 59 E HN 0.246 nan 8.360 nan 0.000 0.427 60 P HA 0.208 nan 4.420 nan 0.000 0.268 60 P C -1.036 176.299 177.300 0.058 0.000 1.205 60 P CA 0.046 63.172 63.100 0.044 0.000 0.771 60 P CB 0.901 32.623 31.700 0.036 0.000 0.858 61 A N 2.143 124.979 122.820 0.027 0.000 2.599 61 A HA 0.756 5.106 4.320 0.049 0.000 0.290 61 A C -0.470 177.084 177.584 -0.051 0.000 1.101 61 A CA -0.440 51.610 52.037 0.022 0.000 0.674 61 A CB 1.239 20.236 19.000 -0.004 0.000 1.277 61 A HN 0.596 nan 8.150 nan 0.000 0.419 62 T N -1.584 112.924 114.554 -0.076 0.000 2.930 62 T HA 0.963 5.342 4.350 0.049 0.000 0.290 62 T C -0.235 174.301 174.700 -0.273 0.000 1.052 62 T CA -0.092 61.902 62.100 -0.176 0.000 1.017 62 T CB 1.746 70.549 68.868 -0.108 0.000 1.137 62 T HN 2.417 nan 8.240 nan 0.000 0.511 63 A N 1.066 123.581 122.820 -0.509 0.000 2.612 63 A HA 0.839 5.189 4.320 0.049 0.000 0.293 63 A C -0.263 177.017 177.584 -0.508 0.000 1.075 63 A CA -0.709 51.029 52.037 -0.499 0.000 0.680 63 A CB 1.217 19.880 19.000 -0.562 0.000 1.279 63 A HN 1.591 nan 8.150 nan 0.000 0.411 64 S N -0.350 115.211 115.700 -0.233 0.000 2.664 64 S HA 0.967 5.466 4.470 0.049 0.000 0.304 64 S C 0.095 174.575 174.600 -0.200 0.000 1.099 64 S CA -0.156 57.925 58.200 -0.198 0.000 1.003 64 S CB 1.806 64.917 63.200 -0.148 0.000 1.092 64 S HN 2.320 nan 8.310 nan 0.000 0.525 65 G N -0.880 107.582 108.800 -0.564 0.000 2.649 65 G HA2 0.594 4.584 3.960 0.049 0.000 0.290 65 G HA3 0.594 4.584 3.960 0.049 0.000 0.290 65 G C -1.828 172.732 174.900 -0.568 0.000 1.426 65 G CA -0.427 44.299 45.100 -0.623 0.000 0.794 65 G HN 1.174 nan 8.290 nan 0.000 0.483 66 V N -0.159 119.673 119.914 -0.136 0.000 2.715 66 V HA 0.877 5.027 4.120 0.049 0.000 0.310 66 V C -1.341 174.930 176.094 0.295 0.000 1.054 66 V CA -0.919 61.427 62.300 0.077 0.000 0.928 66 V CB 1.671 33.532 31.823 0.064 0.000 1.007 66 V HN 0.976 nan 8.190 nan 0.000 0.437 67 L N 6.781 128.174 121.223 0.284 0.000 2.441 67 L HA 0.624 4.993 4.340 0.049 0.000 0.270 67 L C -1.447 175.500 176.870 0.128 0.000 0.973 67 L CA -0.089 54.888 54.840 0.228 0.000 0.842 67 L CB 1.665 43.834 42.059 0.183 0.000 1.239 67 L HN 0.634 nan 8.230 nan 0.000 0.406 68 L N 6.426 127.710 121.223 0.102 0.000 2.287 68 L HA 0.564 4.933 4.340 0.049 0.000 0.287 68 L C -0.610 176.287 176.870 0.046 0.000 1.022 68 L CA -0.475 54.411 54.840 0.078 0.000 0.814 68 L CB 1.514 43.606 42.059 0.055 0.000 1.217 68 L HN 0.545 nan 8.230 nan 0.000 0.420 69 I N 5.474 126.072 120.570 0.048 0.000 2.382 69 I HA 0.355 4.555 4.170 0.049 0.000 0.286 69 I C -2.196 173.870 176.117 -0.085 0.000 1.002 69 I CA -1.929 59.365 61.300 -0.010 0.000 1.135 69 I CB 2.102 40.151 38.000 0.083 0.000 1.288 69 I HN 0.340 nan 8.210 nan 0.000 0.448 70 P HA 0.425 nan 4.420 nan 0.000 0.281 70 P C -0.334 176.795 177.300 -0.284 0.000 1.249 70 P CA 0.007 62.926 63.100 -0.301 0.000 0.810 70 P CB 2.110 33.541 31.700 -0.447 0.000 1.008 71 G N -1.125 107.622 108.800 -0.090 0.000 2.600 71 G HA2 0.667 4.657 3.960 0.049 0.000 0.293 71 G HA3 0.667 4.657 3.960 0.049 0.000 0.293 71 G C -0.897 174.032 174.900 0.048 0.000 1.408 71 G CA -0.341 44.780 45.100 0.035 0.000 0.782 71 G HN 0.780 nan 8.290 nan 0.000 0.482 72 G N -1.377 107.461 108.800 0.062 0.000 2.465 72 G HA2 0.158 4.148 3.960 0.049 0.000 0.681 72 G HA3 0.158 4.148 3.960 0.049 0.000 0.681 72 G C 0.319 175.249 174.900 0.049 0.000 1.340 72 G CA 0.365 45.491 45.100 0.043 0.000 0.884 72 G HN 0.735 nan 8.290 nan 0.000 0.650 73 E N 0.101 120.319 120.200 0.031 0.000 2.097 73 E HA -0.219 4.160 4.350 0.049 0.000 0.196 73 E C 2.083 178.701 176.600 0.029 0.000 1.000 73 E CA 1.527 57.942 56.400 0.025 0.000 0.804 73 E CB -0.077 29.633 29.700 0.015 0.000 0.740 73 E HN 0.576 nan 8.360 nan 0.000 0.454 74 R N 0.071 120.589 120.500 0.032 0.000 2.568 74 R HA 0.225 4.594 4.340 0.049 0.000 0.288 74 R C 0.367 176.696 176.300 0.048 0.000 1.077 74 R CA -0.042 56.078 56.100 0.032 0.000 1.102 74 R CB -0.121 30.194 30.300 0.025 0.000 1.278 74 R HN 0.041 nan 8.270 nan 0.000 0.560 75 c N 0.958 119.600 118.600 0.071 0.000 3.202 75 c HA 0.315 4.914 4.570 0.049 0.000 0.237 75 c C -0.104 174.106 174.090 0.200 0.000 2.183 75 c CA -0.372 56.032 56.329 0.125 0.000 1.352 75 c CB -0.523 42.054 42.510 0.111 0.000 2.502 75 c HN 0.493 nan 8.230 nan 0.000 0.524 76 S N 0.919 116.676 115.700 0.095 0.000 2.579 76 S HA 0.509 5.009 4.470 0.049 0.000 0.275 76 S C 0.998 175.518 174.600 -0.132 0.000 1.345 76 S CA 0.502 58.715 58.200 0.020 0.000 1.031 76 S CB 1.123 64.307 63.200 -0.026 0.000 0.892 76 S HN 0.854 nan 8.310 nan 0.000 0.529 77 G N 1.449 109.955 108.800 -0.490 0.000 2.485 77 G HA2 0.452 4.442 3.960 0.049 0.000 0.260 77 G HA3 0.452 4.442 3.960 0.049 0.000 0.260 77 G C -2.595 172.036 174.900 -0.448 0.000 1.459 77 G CA -1.004 43.478 45.100 -1.030 0.000 1.060 77 G HN 0.466 nan 8.290 nan 0.000 0.546 78 P HA 0.331 nan 4.420 nan 0.000 0.274 78 P C -1.299 175.732 177.300 -0.449 0.000 1.237 78 P CA -0.039 62.794 63.100 -0.445 0.000 0.793 78 P CB 0.460 32.043 31.700 -0.194 0.000 0.977 79 Y N 0.769 121.055 120.300 -0.023 0.000 2.420 79 Y HA 0.452 5.032 4.550 0.049 0.000 0.334 79 Y C -1.971 173.915 175.900 -0.023 0.000 1.094 79 Y CA -2.868 55.205 58.100 -0.044 0.000 1.126 79 Y CB 0.564 39.011 38.460 -0.022 0.000 1.217 79 Y HN 0.281 nan 8.280 nan 0.000 0.462 80 P HA 0.215 nan 4.420 nan 0.000 0.281 80 P C -1.192 176.214 177.300 0.176 0.000 1.249 80 P CA -0.421 62.745 63.100 0.110 0.000 0.810 80 P CB 1.947 33.680 31.700 0.055 0.000 1.008 81 L N 3.516 124.847 121.223 0.180 0.000 2.265 81 L HA 0.444 4.813 4.340 0.049 0.000 0.289 81 L C -0.957 176.033 176.870 0.200 0.000 1.033 81 L CA -0.704 54.248 54.840 0.186 0.000 0.814 81 L CB 0.515 42.678 42.059 0.173 0.000 1.203 81 L HN 0.180 nan 8.230 nan 0.000 0.423 82 L N 5.517 126.870 121.223 0.216 0.000 2.298 82 L HA 0.777 5.147 4.340 0.049 0.000 0.284 82 L C 0.267 177.257 176.870 0.200 0.000 1.013 82 L CA -0.011 54.954 54.840 0.208 0.000 0.824 82 L CB 1.214 43.404 42.059 0.217 0.000 1.221 82 L HN 0.687 nan 8.230 nan 0.000 0.418 83 G N 4.736 113.636 108.800 0.166 0.000 2.390 83 G HA2 0.262 4.252 3.960 0.049 0.000 0.270 83 G HA3 0.262 4.252 3.960 0.049 0.000 0.270 83 G C -1.560 173.492 174.900 0.254 0.000 1.211 83 G CA -0.421 44.777 45.100 0.163 0.000 0.842 83 G HN 0.709 nan 8.290 nan 0.000 0.519 84 W N 2.504 123.850 121.300 0.077 0.000 2.739 84 W HA 0.594 5.284 4.660 0.051 0.000 0.331 84 W C -0.574 176.017 176.519 0.119 0.000 1.049 84 W CA -1.214 56.185 57.345 0.090 0.000 1.234 84 W CB 2.262 31.773 29.460 0.085 0.000 1.404 84 W HN 0.741 nan 8.180 nan 0.000 0.477 85 G N 5.470 113.787 108.800 -0.804 0.000 2.384 85 G HA2 0.282 4.272 3.960 0.049 0.000 0.316 85 G HA3 0.282 4.272 3.960 0.049 0.000 0.316 85 G C -0.258 174.195 174.900 -0.743 0.000 1.160 85 G CA -0.488 44.312 45.100 -0.500 0.000 0.936 85 G HN 0.702 nan 8.290 nan 0.000 0.455 86 H N 2.135 121.053 119.070 -0.252 0.000 2.597 86 H HA 0.434 5.019 4.556 0.049 0.000 0.370 86 H C -2.369 173.009 175.328 0.084 0.000 1.281 86 H CA -1.671 54.394 56.048 0.028 0.000 1.422 86 H CB 1.471 31.253 29.762 0.034 0.000 1.524 86 H HN 0.268 nan 8.280 nan 0.000 0.607 87 P HA 0.028 nan 4.420 nan 0.000 0.279 87 P C -0.308 177.221 177.300 0.382 0.000 1.282 87 P CA -0.522 62.720 63.100 0.238 0.000 0.788 87 P CB 0.281 32.084 31.700 0.171 0.000 1.139 88 T N 0.969 115.698 114.554 0.291 0.000 2.849 88 T HA 0.015 4.395 4.350 0.049 0.000 0.289 88 T C 0.313 175.185 174.700 0.287 0.000 1.010 88 T CA 0.924 63.218 62.100 0.325 0.000 1.161 88 T CB -0.535 68.485 68.868 0.253 0.000 0.989 88 T HN 0.387 nan 8.240 nan 0.000 0.523 89 E N 1.659 122.049 120.200 0.316 0.000 2.220 89 E HA 0.575 4.955 4.350 0.049 0.000 0.256 89 E C 0.121 176.920 176.600 0.331 0.000 0.881 89 E CA -0.639 55.899 56.400 0.230 0.000 0.766 89 E CB 0.781 30.535 29.700 0.089 0.000 1.187 89 E HN 0.495 nan 8.360 nan 0.000 0.419 90 A N 4.554 127.522 122.820 0.248 0.000 2.195 90 A HA 0.175 4.524 4.320 0.049 0.000 0.210 90 A C 0.372 177.966 177.584 0.017 0.000 1.165 90 A CA -0.155 51.957 52.037 0.126 0.000 0.806 90 A CB 0.040 19.062 19.000 0.037 0.000 0.847 90 A HN 0.479 nan 8.150 nan 0.000 0.482 91 L N 0.801 122.041 121.223 0.028 0.000 2.325 91 L HA 0.299 4.669 4.340 0.049 0.000 0.284 91 L C 1.493 178.368 176.870 0.009 0.000 1.089 91 L CA -0.124 54.713 54.840 -0.006 0.000 0.836 91 L CB 0.227 42.279 42.059 -0.012 0.000 1.184 91 L HN 0.428 nan 8.230 nan 0.000 0.444 92 R N 4.136 124.643 120.500 0.011 0.000 2.103 92 R HA -0.173 4.197 4.340 0.049 0.000 0.242 92 R C 1.365 177.672 176.300 0.013 0.000 1.142 92 R CA 1.751 57.870 56.100 0.032 0.000 0.960 92 R CB 0.006 30.325 30.300 0.032 0.000 0.858 92 R HN 0.809 nan 8.270 nan 0.000 0.439 93 A N 0.399 123.216 122.820 -0.005 0.000 2.238 93 A HA -0.001 4.349 4.320 0.049 0.000 0.208 93 A C 0.624 178.191 177.584 -0.029 0.000 1.177 93 A CA -0.175 51.854 52.037 -0.014 0.000 0.804 93 A CB -0.058 18.933 19.000 -0.014 0.000 0.823 93 A HN 0.392 nan 8.150 nan 0.000 0.482 94 Q N 1.641 121.417 119.800 -0.039 0.000 2.255 94 Q HA 0.142 4.512 4.340 0.049 0.000 0.280 94 Q C -0.799 175.145 176.000 -0.093 0.000 1.068 94 Q CA 0.953 56.718 55.803 -0.065 0.000 0.911 94 Q CB 0.006 28.696 28.738 -0.080 0.000 1.157 94 Q HN 0.558 nan 8.270 nan 0.000 0.380 95 E N 3.627 123.778 120.200 -0.082 0.000 2.165 95 E HA 0.100 4.480 4.350 0.049 0.000 0.266 95 E C 0.125 176.672 176.600 -0.088 0.000 0.889 95 E CA -0.406 55.942 56.400 -0.088 0.000 0.756 95 E CB 1.308 30.972 29.700 -0.059 0.000 1.131 95 E HN 0.698 nan 8.360 nan 0.000 0.411 96 Q N 1.809 121.541 119.800 -0.114 0.000 2.077 96 Q HA -0.279 4.090 4.340 0.049 0.000 0.206 96 Q C 2.066 178.050 176.000 -0.027 0.000 0.989 96 Q CA 2.009 57.766 55.803 -0.077 0.000 0.853 96 Q CB -0.185 28.525 28.738 -0.047 0.000 0.907 96 Q HN 0.677 nan 8.270 nan 0.000 0.418 97 A N 1.508 124.317 122.820 -0.018 0.000 1.883 97 A HA -0.245 4.105 4.320 0.049 0.000 0.217 97 A C 1.944 179.542 177.584 0.024 0.000 1.186 97 A CA 1.763 53.809 52.037 0.015 0.000 0.624 97 A CB -0.400 18.608 19.000 0.013 0.000 0.822 97 A HN 0.211 nan 8.150 nan 0.000 0.444 98 K N -0.928 119.475 120.400 0.006 0.000 2.211 98 K HA -0.142 4.207 4.320 0.049 0.000 0.203 98 K C 2.057 178.666 176.600 0.014 0.000 1.050 98 K CA 1.284 57.580 56.287 0.014 0.000 0.945 98 K CB -0.038 32.462 32.500 0.002 0.000 0.732 98 K HN 0.512 nan 8.250 nan 0.000 0.451 99 E N 1.705 121.904 120.200 -0.001 0.000 2.047 99 E HA -0.126 4.254 4.350 0.049 0.000 0.191 99 E C 1.704 178.310 176.600 0.010 0.000 0.987 99 E CA 1.221 57.618 56.400 -0.004 0.000 0.799 99 E CB -0.181 29.505 29.700 -0.024 0.000 0.752 99 E HN 0.219 nan 8.360 nan 0.000 0.449 100 I N 0.449 121.031 120.570 0.019 0.000 2.226 100 I HA -0.256 3.944 4.170 0.049 0.000 0.245 100 I C 2.765 178.933 176.117 0.085 0.000 1.100 100 I CA 1.111 62.431 61.300 0.034 0.000 1.374 100 I CB -0.374 37.657 38.000 0.051 0.000 1.057 100 I HN 0.127 nan 8.210 nan 0.000 0.413 101 R N 1.167 121.733 120.500 0.109 0.000 2.081 101 R HA -0.187 4.183 4.340 0.049 0.000 0.235 101 R C 1.573 177.935 176.300 0.104 0.000 1.131 101 R CA 1.908 58.097 56.100 0.148 0.000 0.960 101 R CB -0.508 29.851 30.300 0.099 0.000 0.856 101 R HN 0.350 nan 8.270 nan 0.000 0.436 102 D N 0.206 120.640 120.400 0.057 0.000 2.219 102 D HA -0.070 4.599 4.640 0.049 0.000 0.205 102 D C 1.309 177.625 176.300 0.025 0.000 0.970 102 D CA 1.214 55.236 54.000 0.037 0.000 0.851 102 D CB -0.069 40.743 40.800 0.020 0.000 0.943 102 D HN 0.304 nan 8.370 nan 0.000 0.488 103 A N 0.472 123.301 122.820 0.015 0.000 2.259 103 A HA -0.017 4.333 4.320 0.049 0.000 0.208 103 A C 0.680 178.243 177.584 -0.035 0.000 1.201 103 A CA 0.108 52.136 52.037 -0.014 0.000 0.824 103 A CB -0.421 18.560 19.000 -0.032 0.000 0.838 103 A HN 0.189 nan 8.150 nan 0.000 0.485 104 K N -2.386 118.019 120.400 0.008 0.000 3.129 104 K HA -0.224 4.126 4.320 0.049 0.000 0.273 104 K C 0.870 177.319 176.600 -0.252 0.000 1.123 104 K CA 0.421 56.711 56.287 0.005 0.000 0.800 104 K CB -2.300 30.193 32.500 -0.012 0.000 1.238 104 K HN 1.550 nan 8.250 nan 0.000 0.492 105 G N 0.585 109.205 108.800 -0.300 0.000 2.184 105 G HA2 -0.328 3.661 3.960 0.049 0.000 0.264 105 G HA3 -0.328 3.661 3.960 0.049 0.000 0.264 105 G C -0.119 174.504 174.900 -0.462 0.000 0.975 105 G CA 0.418 45.057 45.100 -0.767 0.000 0.642 105 G HN 0.484 nan 8.290 nan 0.000 0.536 106 D N 1.460 121.695 120.400 -0.275 0.000 2.551 106 D HA 0.391 5.061 4.640 0.049 0.000 0.223 106 D C -0.416 175.801 176.300 -0.138 0.000 1.144 106 D CA 0.087 53.974 54.000 -0.188 0.000 1.025 106 D CB -0.165 40.555 40.800 -0.133 0.000 1.085 106 D HN 0.389 nan 8.370 nan 0.000 0.506 107 D N 2.033 122.344 120.400 -0.148 0.000 2.934 107 D HA 0.172 4.841 4.640 0.049 0.000 0.230 107 D C -2.091 174.116 176.300 -0.154 0.000 1.204 107 D CA -1.890 52.032 54.000 -0.130 0.000 0.873 107 D CB 2.624 43.355 40.800 -0.115 0.000 1.645 107 D HN -0.078 nan 8.370 nan 0.000 0.502 108 P HA -0.099 nan 4.420 nan 0.000 0.217 108 P C 1.731 178.886 177.300 -0.242 0.000 1.148 108 P CA 0.971 63.956 63.100 -0.191 0.000 0.834 108 P CB 0.297 31.875 31.700 -0.204 0.000 0.783 109 L N -1.710 119.325 121.223 -0.313 0.000 2.127 109 L HA -0.159 4.211 4.340 0.049 0.000 0.211 109 L C 2.221 178.979 176.870 -0.188 0.000 1.089 109 L CA 1.372 56.001 54.840 -0.352 0.000 0.757 109 L CB -0.843 40.972 42.059 -0.407 0.000 0.899 109 L HN -0.059 nan 8.230 nan 0.000 0.434 110 V N -0.781 119.050 119.914 -0.137 0.000 2.341 110 V HA -0.181 3.969 4.120 0.049 0.000 0.240 110 V C 2.668 178.717 176.094 -0.075 0.000 1.035 110 V CA 1.996 64.251 62.300 -0.074 0.000 1.033 110 V CB -0.632 31.144 31.823 -0.079 0.000 0.678 110 V HN 0.598 nan 8.190 nan 0.000 0.464 111 T N -1.283 113.208 114.554 -0.105 0.000 2.915 111 T HA -0.141 4.239 4.350 0.049 0.000 0.269 111 T C 1.857 176.517 174.700 -0.066 0.000 1.071 111 T CA 0.984 63.032 62.100 -0.086 0.000 1.132 111 T CB -0.105 68.704 68.868 -0.099 0.000 0.878 111 T HN 0.285 nan 8.240 nan 0.000 0.479 112 R N -0.020 120.427 120.500 -0.089 0.000 2.250 112 R HA 0.488 4.857 4.340 0.049 0.000 0.194 112 R C 2.047 178.306 176.300 -0.069 0.000 0.927 112 R CA 0.265 56.319 56.100 -0.078 0.000 1.052 112 R CB -0.207 30.028 30.300 -0.109 0.000 1.055 112 R HN 0.409 nan 8.270 nan 0.000 0.537 113 L N -0.835 120.334 121.223 -0.091 0.000 2.590 113 L HA 0.332 4.702 4.340 0.049 0.000 0.181 113 L C 2.304 179.237 176.870 0.105 0.000 1.134 113 L CA 0.710 55.511 54.840 -0.065 0.000 0.850 113 L CB -0.635 41.296 42.059 -0.214 0.000 1.172 113 L HN -0.037 nan 8.230 nan 0.000 0.498 114 A N 0.585 123.424 122.820 0.032 0.000 1.978 114 A HA -0.208 4.142 4.320 0.049 0.000 0.220 114 A C 2.367 179.969 177.584 0.030 0.000 1.170 114 A CA 2.051 54.113 52.037 0.042 0.000 0.636 114 A CB -0.733 18.274 19.000 0.012 0.000 0.810 114 A HN 0.523 nan 8.150 nan 0.000 0.448 115 S N -1.464 114.254 115.700 0.031 0.000 2.555 115 S HA -0.032 4.468 4.470 0.049 0.000 0.230 115 S C 1.233 175.862 174.600 0.049 0.000 0.978 115 S CA 0.861 59.078 58.200 0.028 0.000 0.934 115 S CB -0.039 63.169 63.200 0.014 0.000 0.766 115 S HN 0.522 nan 8.310 nan 0.000 0.533 116 Q N 0.295 120.157 119.800 0.103 0.000 2.179 116 Q HA 0.344 4.714 4.340 0.049 0.000 0.213 116 Q C 1.128 177.182 176.000 0.090 0.000 0.833 116 Q CA 0.553 56.438 55.803 0.135 0.000 0.990 116 Q CB 0.658 29.530 28.738 0.224 0.000 1.132 116 Q HN 0.744 nan 8.270 nan 0.000 0.493 117 G N 0.401 109.218 108.800 0.029 0.000 2.163 117 G HA2 -0.244 3.746 3.960 0.049 0.000 0.213 117 G HA3 -0.244 3.746 3.960 0.049 0.000 0.213 117 G C -0.476 174.322 174.900 -0.170 0.000 0.991 117 G CA -0.511 44.542 45.100 -0.078 0.000 0.653 117 G HN 0.247 nan 8.290 nan 0.000 0.518 118 Y N 0.332 120.616 120.300 -0.027 0.000 2.326 118 Y HA 0.545 5.125 4.550 0.049 0.000 0.337 118 Y C 0.864 176.737 175.900 -0.045 0.000 1.023 118 Y CA -0.839 57.263 58.100 0.003 0.000 1.143 118 Y CB 1.784 40.257 38.460 0.021 0.000 1.183 118 Y HN 0.032 nan 8.280 nan 0.000 0.485 119 V N 5.377 125.359 119.914 0.114 0.000 2.508 119 V HA 0.194 4.343 4.120 0.049 0.000 0.281 119 V C -0.154 176.020 176.094 0.133 0.000 1.041 119 V CA -0.507 61.834 62.300 0.068 0.000 1.016 119 V CB 0.773 32.651 31.823 0.091 0.000 0.984 119 V HN 0.497 nan 8.190 nan 0.000 0.478 120 V N 6.023 126.000 119.914 0.105 0.000 2.417 120 V HA 0.520 4.670 4.120 0.049 0.000 0.291 120 V C -0.236 175.949 176.094 0.151 0.000 1.024 120 V CA -0.584 61.789 62.300 0.122 0.000 0.861 120 V CB 1.854 33.706 31.823 0.049 0.000 0.985 120 V HN 0.588 nan 8.190 nan 0.000 0.436 121 V N 4.367 124.399 119.914 0.197 0.000 2.531 121 V HA 0.975 5.125 4.120 0.049 0.000 0.301 121 V C 0.091 176.350 176.094 0.274 0.000 1.034 121 V CA 0.235 62.678 62.300 0.237 0.000 0.865 121 V CB 1.674 33.618 31.823 0.201 0.000 0.995 121 V HN 1.014 nan 8.190 nan 0.000 0.424 122 G N 3.438 112.407 108.800 0.281 0.000 2.662 122 G HA2 0.541 4.531 3.960 0.049 0.000 0.302 122 G HA3 0.541 4.531 3.960 0.049 0.000 0.302 122 G C -0.961 174.056 174.900 0.194 0.000 1.389 122 G CA -0.254 45.019 45.100 0.288 0.000 0.998 122 G HN 0.979 nan 8.290 nan 0.000 0.502 123 S N 0.318 116.133 115.700 0.193 0.000 2.585 123 S HA 0.285 4.785 4.470 0.049 0.000 0.277 123 S C 0.506 175.156 174.600 0.083 0.000 1.241 123 S CA -0.579 57.741 58.200 0.199 0.000 1.041 123 S CB 1.234 64.649 63.200 0.358 0.000 0.987 123 S HN 0.470 nan 8.310 nan 0.000 0.512 124 D N 2.069 122.508 120.400 0.065 0.000 2.347 124 D HA 0.150 4.819 4.640 0.049 0.000 0.215 124 D C -0.401 175.977 176.300 0.129 0.000 0.976 124 D CA 0.827 54.838 54.000 0.019 0.000 0.884 124 D CB -0.250 40.523 40.800 -0.045 0.000 0.915 124 D HN 0.678 nan 8.370 nan 0.000 0.526 125 Y N -1.615 118.787 120.300 0.169 0.000 2.516 125 Y HA -0.261 4.319 4.550 0.050 0.000 0.038 125 Y C 0.204 176.159 175.900 0.092 0.000 1.713 125 Y CA -1.127 57.051 58.100 0.130 0.000 1.413 125 Y CB -0.722 37.819 38.460 0.135 0.000 2.059 125 Y HN -0.189 nan 8.280 nan 0.000 0.255 126 L N 1.506 122.868 121.223 0.230 0.000 2.485 126 L HA 0.203 4.573 4.340 0.049 0.000 0.275 126 L C 1.326 178.318 176.870 0.203 0.000 1.207 126 L CA 1.451 56.305 54.840 0.024 0.000 0.855 126 L CB 0.159 42.005 42.059 -0.354 0.000 1.114 126 L HN 1.046 nan 8.230 nan 0.000 0.485 127 G N 2.859 111.761 108.800 0.169 0.000 2.205 127 G HA2 -0.258 3.731 3.960 0.049 0.000 0.261 127 G HA3 -0.258 3.731 3.960 0.049 0.000 0.261 127 G C -0.067 174.933 174.900 0.167 0.000 0.980 127 G CA 0.067 45.292 45.100 0.208 0.000 0.632 127 G HN 0.413 nan 8.290 nan 0.000 0.533 128 L N -0.887 120.411 121.223 0.125 0.000 2.301 128 L HA 0.724 5.093 4.340 0.049 0.000 0.264 128 L C 1.600 178.479 176.870 0.015 0.000 1.016 128 L CA -0.425 54.452 54.840 0.061 0.000 0.821 128 L CB 1.430 43.506 42.059 0.029 0.000 1.346 128 L HN 1.024 nan 8.230 nan 0.000 0.429 129 G N 0.878 109.668 108.800 -0.018 0.000 2.591 129 G HA2 -0.340 3.650 3.960 0.049 0.000 0.298 129 G HA3 -0.340 3.650 3.960 0.049 0.000 0.298 129 G C 0.413 175.296 174.900 -0.029 0.000 1.195 129 G CA 0.490 45.567 45.100 -0.039 0.000 0.989 129 G HN 0.684 nan 8.290 nan 0.000 0.551 130 K N 0.807 121.181 120.400 -0.044 0.000 2.437 130 K HA 0.403 4.753 4.320 0.049 0.000 0.198 130 K C 1.193 177.767 176.600 -0.043 0.000 1.024 130 K CA 0.536 56.799 56.287 -0.040 0.000 1.148 130 K CB 0.402 32.874 32.500 -0.046 0.000 0.860 130 K HN 0.415 nan 8.250 nan 0.000 0.515 131 S N 2.215 117.894 115.700 -0.036 0.000 2.572 131 S HA -0.006 4.493 4.470 0.049 0.000 0.279 131 S C 0.929 175.535 174.600 0.011 0.000 1.341 131 S CA -0.532 57.650 58.200 -0.030 0.000 1.043 131 S CB 0.417 63.617 63.200 -0.001 0.000 0.887 131 S HN 0.444 nan 8.310 nan 0.000 0.516 132 N N 3.062 121.775 118.700 0.021 0.000 2.322 132 N HA -0.004 4.766 4.740 0.049 0.000 0.194 132 N C -0.505 175.050 175.510 0.075 0.000 1.126 132 N CA -0.132 52.940 53.050 0.036 0.000 0.845 132 N CB -0.413 38.086 38.487 0.020 0.000 0.976 132 N HN 0.543 nan 8.380 nan 0.000 0.475 133 Y N 1.260 121.513 120.300 -0.079 0.000 2.425 133 Y HA 0.367 4.947 4.550 0.050 0.000 0.331 133 Y C 1.612 177.453 175.900 -0.100 0.000 1.157 133 Y CA -0.513 57.512 58.100 -0.126 0.000 1.372 133 Y CB 1.160 39.498 38.460 -0.203 0.000 1.253 133 Y HN 0.179 nan 8.280 nan 0.000 0.536 134 A N 5.125 127.747 122.820 -0.329 0.000 2.125 134 A HA -0.011 4.339 4.320 0.049 0.000 0.219 134 A C -0.346 177.249 177.584 0.018 0.000 1.156 134 A CA 1.735 53.691 52.037 -0.135 0.000 0.671 134 A CB -0.856 18.064 19.000 -0.132 0.000 0.794 134 A HN 0.782 nan 8.150 nan 0.000 0.459 135 Y N -4.544 115.719 120.300 -0.061 0.000 2.725 135 Y HA 0.596 5.183 4.550 0.062 0.000 0.333 135 Y C -0.598 175.491 175.900 0.315 0.000 1.242 135 Y CA -1.661 56.465 58.100 0.043 0.000 1.059 135 Y CB 0.467 38.772 38.460 -0.259 0.000 1.306 135 Y HN 0.132 nan 8.280 nan 0.000 0.454 136 H N 2.033 121.332 119.070 0.382 0.000 2.504 136 H HA 0.426 5.013 4.556 0.051 0.000 0.322 136 H C -2.750 172.845 175.328 0.446 0.000 1.055 136 H CA -2.585 53.656 56.048 0.323 0.000 1.231 136 H CB 2.202 32.214 29.762 0.416 0.000 1.417 136 H HN 0.456 nan 8.280 nan 0.000 0.472 137 P HA -0.011 nan 4.420 nan 0.000 0.237 137 P C -0.838 176.231 177.300 -0.385 0.000 1.788 137 P CA -0.180 62.862 63.100 -0.097 0.000 1.061 137 P CB -1.085 30.515 31.700 -0.167 0.000 1.967 138 Y N 3.584 123.570 120.300 -0.524 0.000 2.805 138 Y HA -0.072 4.506 4.550 0.046 0.000 0.331 138 Y C 1.341 177.121 175.900 -0.200 0.000 1.241 138 Y CA -0.081 57.739 58.100 -0.465 0.000 1.546 138 Y CB -0.220 37.954 38.460 -0.477 0.000 1.248 138 Y HN 0.234 nan 8.280 nan 0.000 0.559 139 L N 4.576 125.458 121.223 -0.568 0.000 4.001 139 L HA -0.345 4.025 4.340 0.049 0.000 0.413 139 L C -0.008 176.754 176.870 -0.180 0.000 1.185 139 L CA 0.862 55.353 54.840 -0.582 0.000 0.963 139 L CB -1.653 39.908 42.059 -0.830 0.000 1.976 139 L HN 0.766 nan 8.230 nan 0.000 0.939 140 H N 0.087 119.069 119.070 -0.146 0.000 2.820 140 H HA 0.228 4.814 4.556 0.050 0.000 0.278 140 H C 1.164 176.487 175.328 -0.008 0.000 1.142 140 H CA 0.364 56.396 56.048 -0.026 0.000 1.346 140 H CB 1.168 30.895 29.762 -0.058 0.000 1.438 140 H HN 0.234 nan 8.280 nan 0.000 0.473 141 S N 3.879 119.463 115.700 -0.193 0.000 2.368 141 S HA -0.282 4.217 4.470 0.049 0.000 0.226 141 S C 2.332 176.746 174.600 -0.310 0.000 1.044 141 S CA 1.630 59.689 58.200 -0.235 0.000 1.062 141 S CB -0.220 62.841 63.200 -0.231 0.000 0.931 141 S HN 0.791 nan 8.310 nan 0.000 0.440 142 A N 1.562 124.101 122.820 -0.467 0.000 1.908 142 A HA -0.136 4.213 4.320 0.049 0.000 0.218 142 A C 2.386 179.925 177.584 -0.075 0.000 1.181 142 A CA 2.225 54.117 52.037 -0.243 0.000 0.627 142 A CB -0.889 18.006 19.000 -0.175 0.000 0.818 142 A HN 0.661 nan 8.150 nan 0.000 0.445 143 S N -0.764 114.987 115.700 0.085 0.000 2.470 143 S HA -0.021 4.479 4.470 0.049 0.000 0.225 143 S C 1.590 176.159 174.600 -0.052 0.000 1.006 143 S CA 0.950 59.186 58.200 0.059 0.000 0.934 143 S CB -0.220 63.022 63.200 0.070 0.000 0.778 143 S HN 0.653 nan 8.310 nan 0.000 0.517 144 E N 1.668 121.799 120.200 -0.116 0.000 2.072 144 E HA 0.020 4.399 4.350 0.049 0.000 0.191 144 E C 2.351 178.862 176.600 -0.148 0.000 0.985 144 E CA 0.986 57.239 56.400 -0.246 0.000 0.801 144 E CB -0.313 29.214 29.700 -0.290 0.000 0.750 144 E HN 0.694 nan 8.360 nan 0.000 0.452 145 A N 1.236 123.975 122.820 -0.135 0.000 1.872 145 A HA -0.181 4.169 4.320 0.049 0.000 0.214 145 A C 2.335 179.879 177.584 -0.066 0.000 1.187 145 A CA 1.806 53.770 52.037 -0.120 0.000 0.614 145 A CB -0.691 18.218 19.000 -0.151 0.000 0.826 145 A HN 0.330 nan 8.150 nan 0.000 0.442 146 S N 0.443 116.121 115.700 -0.038 0.000 2.370 146 S HA -0.039 4.460 4.470 0.049 0.000 0.226 146 S C 2.091 176.731 174.600 0.066 0.000 1.033 146 S CA 1.500 59.705 58.200 0.009 0.000 1.011 146 S CB -0.742 62.462 63.200 0.008 0.000 0.852 146 S HN 0.917 nan 8.310 nan 0.000 0.457 147 A N 1.572 124.439 122.820 0.078 0.000 1.930 147 A HA 0.009 4.359 4.320 0.049 0.000 0.217 147 A C 2.420 180.142 177.584 0.229 0.000 1.175 147 A CA 1.946 54.105 52.037 0.204 0.000 0.627 147 A CB -1.489 17.627 19.000 0.192 0.000 0.815 147 A HN 0.576 nan 8.150 nan 0.000 0.443 148 T N 0.157 114.781 114.554 0.116 0.000 2.812 148 T HA -0.018 4.361 4.350 0.049 0.000 0.264 148 T C 1.809 176.495 174.700 -0.024 0.000 1.042 148 T CA 1.351 63.494 62.100 0.071 0.000 1.140 148 T CB -0.351 68.529 68.868 0.020 0.000 0.870 148 T HN 0.399 nan 8.240 nan 0.000 0.445 149 I N 1.428 121.955 120.570 -0.072 0.000 2.179 149 I HA -0.183 4.016 4.170 0.049 0.000 0.242 149 I C 2.138 178.253 176.117 -0.004 0.000 1.088 149 I CA 1.262 62.473 61.300 -0.148 0.000 1.357 149 I CB -0.295 37.636 38.000 -0.114 0.000 1.051 149 I HN 0.123 nan 8.210 nan 0.000 0.409 150 D N 0.769 121.198 120.400 0.048 0.000 2.269 150 D HA -0.062 4.607 4.640 0.049 0.000 0.208 150 D C 2.175 178.267 176.300 -0.346 0.000 0.963 150 D CA 1.171 55.198 54.000 0.045 0.000 0.864 150 D CB -0.067 40.897 40.800 0.273 0.000 0.936 150 D HN 0.336 nan 8.370 nan 0.000 0.505 151 A N 0.442 122.998 122.820 -0.440 0.000 1.929 151 A HA -0.092 4.258 4.320 0.049 0.000 0.216 151 A C 2.189 179.678 177.584 -0.159 0.000 1.176 151 A CA 0.880 52.552 52.037 -0.608 0.000 0.628 151 A CB -0.405 18.530 19.000 -0.109 0.000 0.816 151 A HN 0.124 nan 8.150 nan 0.000 0.444 152 M N -1.240 118.333 119.600 -0.045 0.000 2.229 152 M HA -0.110 4.399 4.480 0.049 0.000 0.264 152 M C 2.359 178.705 176.300 0.076 0.000 1.063 152 M CA 1.213 56.546 55.300 0.055 0.000 1.114 152 M CB -0.288 32.369 32.600 0.096 0.000 1.387 152 M HN 0.364 nan 8.290 nan 0.000 0.420 153 R N 0.199 120.745 120.500 0.077 0.000 2.066 153 R HA -0.064 4.305 4.340 0.049 0.000 0.232 153 R C 2.386 178.651 176.300 -0.058 0.000 1.131 153 R CA 1.583 57.720 56.100 0.062 0.000 0.955 153 R CB -0.475 29.883 30.300 0.097 0.000 0.851 153 R HN 0.349 nan 8.270 nan 0.000 0.432 154 A N 1.020 123.750 122.820 -0.150 0.000 1.930 154 A HA -0.084 4.265 4.320 0.049 0.000 0.217 154 A C 2.328 179.655 177.584 -0.428 0.000 1.175 154 A CA 1.601 53.512 52.037 -0.211 0.000 0.627 154 A CB -0.615 18.313 19.000 -0.120 0.000 0.815 154 A HN 0.407 nan 8.150 nan 0.000 0.443 155 A N -0.234 122.259 122.820 -0.545 0.000 1.933 155 A HA -0.162 4.188 4.320 0.049 0.000 0.218 155 A C 2.224 179.658 177.584 -0.251 0.000 1.175 155 A CA 1.537 53.238 52.037 -0.560 0.000 0.628 155 A CB -0.451 18.349 19.000 -0.333 0.000 0.814 155 A HN 0.538 nan 8.150 nan 0.000 0.444 156 R N -0.345 120.076 120.500 -0.131 0.000 2.120 156 R HA -0.069 4.300 4.340 0.049 0.000 0.234 156 R C 2.472 178.734 176.300 -0.063 0.000 1.123 156 R CA 1.440 57.506 56.100 -0.057 0.000 0.975 156 R CB -0.276 30.012 30.300 -0.019 0.000 0.866 156 R HN 0.517 nan 8.270 nan 0.000 0.446 157 S N 0.096 115.741 115.700 -0.092 0.000 2.368 157 S HA -0.100 4.400 4.470 0.049 0.000 0.225 157 S C 2.049 176.618 174.600 -0.053 0.000 1.030 157 S CA 1.141 59.303 58.200 -0.064 0.000 0.999 157 S CB -0.091 63.066 63.200 -0.072 0.000 0.844 157 S HN 0.073 nan 8.310 nan 0.000 0.459 158 V N 2.293 122.131 119.914 -0.126 0.000 2.261 158 V HA -0.178 3.972 4.120 0.049 0.000 0.246 158 V C 2.207 178.294 176.094 -0.010 0.000 1.047 158 V CA 1.643 63.883 62.300 -0.099 0.000 1.015 158 V CB -0.781 30.898 31.823 -0.240 0.000 0.642 158 V HN 0.411 nan 8.190 nan 0.000 0.446 159 L N -0.361 120.841 121.223 -0.035 0.000 2.042 159 L HA -0.277 4.093 4.340 0.049 0.000 0.210 159 L C 2.654 179.550 176.870 0.042 0.000 1.076 159 L CA 2.074 56.925 54.840 0.019 0.000 0.749 159 L CB -0.636 41.435 42.059 0.021 0.000 0.893 159 L HN 0.419 nan 8.230 nan 0.000 0.432 160 Q N -0.633 119.188 119.800 0.035 0.000 2.124 160 Q HA -0.278 4.092 4.340 0.049 0.000 0.202 160 Q C 2.217 178.261 176.000 0.074 0.000 0.977 160 Q CA 1.725 57.554 55.803 0.043 0.000 0.850 160 Q CB -0.034 28.723 28.738 0.031 0.000 0.901 160 Q HN 0.519 nan 8.270 nan 0.000 0.429 161 H N -0.068 118.999 119.070 -0.006 0.000 2.423 161 H HA -0.006 4.579 4.556 0.049 0.000 0.297 161 H C 1.505 176.850 175.328 0.029 0.000 1.075 161 H CA 1.439 57.491 56.048 0.006 0.000 1.342 161 H CB 0.036 29.797 29.762 -0.002 0.000 1.395 161 H HN 0.240 nan 8.280 nan 0.000 0.530 162 L N -0.104 121.121 121.223 0.004 0.000 2.554 162 L HA 0.029 4.399 4.340 0.049 0.000 0.226 162 L C 1.250 178.117 176.870 -0.005 0.000 1.137 162 L CA 0.665 55.501 54.840 -0.007 0.000 0.863 162 L CB -0.017 42.107 42.059 0.109 0.000 0.985 162 L HN 0.285 nan 8.230 nan 0.000 0.451 163 K N 0.907 121.306 120.400 -0.002 0.000 3.230 163 K HA -0.144 4.205 4.320 0.049 0.000 0.285 163 K C -0.258 176.361 176.600 0.033 0.000 1.196 163 K CA 0.412 56.701 56.287 0.004 0.000 0.838 163 K CB -1.430 31.059 32.500 -0.018 0.000 1.262 163 K HN 0.233 nan 8.250 nan 0.000 0.492 164 T N 3.210 117.804 114.554 0.067 0.000 2.853 164 T HA 0.153 4.533 4.350 0.049 0.000 0.298 164 T C -2.163 172.588 174.700 0.084 0.000 0.978 164 T CA -0.611 61.562 62.100 0.121 0.000 1.152 164 T CB 0.938 69.904 68.868 0.163 0.000 0.914 164 T HN 0.190 nan 8.240 nan 0.000 0.539 165 P HA 0.321 nan 4.420 nan 0.000 0.281 165 P C -0.875 176.384 177.300 -0.069 0.000 1.286 165 P CA -0.320 62.741 63.100 -0.065 0.000 0.772 165 P CB 0.551 32.152 31.700 -0.165 0.000 0.862 166 L N 2.700 123.918 121.223 -0.009 0.000 2.325 166 L HA 0.270 4.639 4.340 0.049 0.000 0.278 166 L C 1.906 178.774 176.870 -0.004 0.000 1.023 166 L CA -0.491 54.367 54.840 0.029 0.000 0.811 166 L CB 1.754 43.853 42.059 0.065 0.000 1.249 166 L HN 0.340 nan 8.230 nan 0.000 0.431 167 S N 0.522 116.226 115.700 0.008 0.000 2.428 167 S HA 0.033 4.532 4.470 0.049 0.000 0.230 167 S C 1.333 175.958 174.600 0.042 0.000 1.014 167 S CA 0.654 58.858 58.200 0.006 0.000 0.957 167 S CB 0.159 63.367 63.200 0.013 0.000 0.784 167 S HN 1.120 nan 8.310 nan 0.000 0.499 168 G N 0.826 109.668 108.800 0.070 0.000 2.259 168 G HA2 -0.207 3.783 3.960 0.049 0.000 0.217 168 G HA3 -0.207 3.783 3.960 0.049 0.000 0.217 168 G C -0.029 174.972 174.900 0.168 0.000 1.001 168 G CA -0.106 45.050 45.100 0.093 0.000 0.627 168 G HN 0.557 nan 8.290 nan 0.000 0.501 169 K N 0.766 121.264 120.400 0.163 0.000 2.350 169 K HA 0.526 4.876 4.320 0.049 0.000 0.279 169 K C -0.051 176.625 176.600 0.127 0.000 1.027 169 K CA -0.061 56.313 56.287 0.145 0.000 0.969 169 K CB 1.900 34.458 32.500 0.095 0.000 0.954 169 K HN 0.094 nan 8.250 nan 0.000 0.474 170 V N 4.410 124.386 119.914 0.104 0.000 2.769 170 V HA 0.511 4.661 4.120 0.049 0.000 0.312 170 V C -0.225 175.921 176.094 0.087 0.000 1.061 170 V CA -0.868 61.513 62.300 0.136 0.000 0.931 170 V CB 1.785 33.736 31.823 0.212 0.000 1.010 170 V HN 0.757 nan 8.190 nan 0.000 0.433 171 M N 4.025 123.691 119.600 0.109 0.000 2.575 171 M HA 0.670 5.180 4.480 0.049 0.000 0.284 171 M C -1.675 174.676 176.300 0.085 0.000 1.253 171 M CA -0.458 54.897 55.300 0.092 0.000 0.861 171 M CB 2.781 35.463 32.600 0.138 0.000 1.733 171 M HN 0.345 nan 8.290 nan 0.000 0.462 172 L N 0.222 121.483 121.223 0.064 0.000 2.388 172 L HA 0.872 5.241 4.340 0.049 0.000 0.264 172 L C -0.536 176.382 176.870 0.079 0.000 0.998 172 L CA -0.487 54.388 54.840 0.058 0.000 0.817 172 L CB 2.288 44.347 42.059 0.000 0.000 1.338 172 L HN 0.775 nan 8.230 nan 0.000 0.414 173 S N 0.118 115.878 115.700 0.099 0.000 2.611 173 S HA 0.932 5.432 4.470 0.049 0.000 0.268 173 S C -1.255 173.218 174.600 -0.211 0.000 1.156 173 S CA 0.038 58.301 58.200 0.105 0.000 0.817 173 S CB 2.144 65.549 63.200 0.341 0.000 1.122 173 S HN 1.041 nan 8.310 nan 0.000 0.466 174 G N 0.841 109.361 108.800 -0.466 0.000 2.411 174 G HA2 0.458 4.447 3.960 0.049 0.000 0.295 174 G HA3 0.458 4.447 3.960 0.049 0.000 0.295 174 G C -2.446 172.195 174.900 -0.431 0.000 1.542 174 G CA -0.528 43.932 45.100 -1.066 0.000 0.814 174 G HN 1.030 nan 8.290 nan 0.000 0.557 175 Y N 1.580 121.602 120.300 -0.463 0.000 2.409 175 Y HA 0.680 5.261 4.550 0.051 0.000 0.343 175 Y C 0.842 176.759 175.900 0.028 0.000 0.973 175 Y CA 0.636 58.709 58.100 -0.044 0.000 1.064 175 Y CB 2.016 40.577 38.460 0.169 0.000 1.207 175 Y HN 1.808 nan 8.280 nan 0.000 0.452 176 S N 2.322 117.708 115.700 -0.523 0.000 4.140 176 S HA -0.424 4.075 4.470 0.049 0.000 0.618 176 S C 1.612 176.118 174.600 -0.155 0.000 1.896 176 S CA 1.938 59.902 58.200 -0.393 0.000 4.240 176 S CB -1.678 61.099 63.200 -0.705 0.000 0.208 176 S HN 1.052 nan 8.310 nan 0.000 0.487 177 Q N 1.173 120.921 119.800 -0.086 0.000 2.181 177 Q HA -0.066 4.304 4.340 0.049 0.000 0.205 177 Q C 2.097 178.094 176.000 -0.004 0.000 0.980 177 Q CA 1.960 57.753 55.803 -0.017 0.000 0.862 177 Q CB -1.053 27.768 28.738 0.139 0.000 0.905 177 Q HN 0.802 nan 8.270 nan 0.000 0.429 178 G N -0.314 108.452 108.800 -0.057 0.000 2.470 178 G HA2 -0.192 3.798 3.960 0.049 0.000 0.220 178 G HA3 -0.192 3.798 3.960 0.049 0.000 0.220 178 G C 1.213 176.033 174.900 -0.133 0.000 1.121 178 G CA 0.642 45.657 45.100 -0.143 0.000 0.766 178 G HN 0.513 nan 8.290 nan 0.000 0.553 179 G N -0.314 108.465 108.800 -0.034 0.000 2.403 179 G HA2 -0.153 3.836 3.960 0.049 0.000 0.216 179 G HA3 -0.153 3.836 3.960 0.049 0.000 0.216 179 G C 1.480 176.515 174.900 0.226 0.000 1.154 179 G CA 1.115 46.285 45.100 0.118 0.000 0.784 179 G HN 0.557 nan 8.290 nan 0.000 0.538 180 H N 0.647 119.739 119.070 0.037 0.000 2.321 180 H HA -0.040 4.546 4.556 0.050 0.000 0.300 180 H C 2.722 178.038 175.328 -0.019 0.000 1.087 180 H CA 2.196 58.266 56.048 0.036 0.000 1.319 180 H CB -0.203 29.504 29.762 -0.092 0.000 1.379 180 H HN 0.236 nan 8.280 nan 0.000 0.501 181 T N 0.344 114.888 114.554 -0.016 0.000 2.684 181 T HA -0.193 4.186 4.350 0.049 0.000 0.267 181 T C 2.232 176.856 174.700 -0.126 0.000 1.036 181 T CA 1.481 63.509 62.100 -0.121 0.000 1.148 181 T CB -0.794 68.007 68.868 -0.113 0.000 0.863 181 T HN 0.554 nan 8.240 nan 0.000 0.436 182 A N 1.333 124.097 122.820 -0.093 0.000 1.883 182 A HA -0.111 4.238 4.320 0.049 0.000 0.217 182 A C 2.340 179.883 177.584 -0.068 0.000 1.186 182 A CA 2.047 54.036 52.037 -0.080 0.000 0.624 182 A CB -0.768 18.194 19.000 -0.063 0.000 0.822 182 A HN 0.522 nan 8.150 nan 0.000 0.444 183 M N -0.597 118.983 119.600 -0.033 0.000 2.175 183 M HA -0.072 4.438 4.480 0.049 0.000 0.264 183 M C 2.240 178.442 176.300 -0.164 0.000 1.063 183 M CA 1.536 56.829 55.300 -0.011 0.000 1.119 183 M CB -0.208 32.447 32.600 0.092 0.000 1.377 183 M HN 0.422 nan 8.290 nan 0.000 0.415 184 A N -0.390 122.270 122.820 -0.266 0.000 1.933 184 A HA -0.143 4.207 4.320 0.049 0.000 0.218 184 A C 2.037 179.437 177.584 -0.307 0.000 1.175 184 A CA 2.238 54.060 52.037 -0.358 0.000 0.628 184 A CB -1.191 17.577 19.000 -0.387 0.000 0.814 184 A HN 0.569 nan 8.150 nan 0.000 0.444 185 T N -0.575 113.842 114.554 -0.228 0.000 2.777 185 T HA -0.162 4.218 4.350 0.049 0.000 0.266 185 T C 2.071 176.646 174.700 -0.209 0.000 1.040 185 T CA 1.458 63.437 62.100 -0.201 0.000 1.141 185 T CB -0.243 68.527 68.868 -0.163 0.000 0.868 185 T HN 0.663 nan 8.240 nan 0.000 0.444 186 Q N 1.115 120.808 119.800 -0.178 0.000 2.030 186 Q HA -0.204 4.165 4.340 0.049 0.000 0.204 186 Q C 2.498 178.355 176.000 -0.239 0.000 0.986 186 Q CA 1.578 57.305 55.803 -0.127 0.000 0.843 186 Q CB -0.125 28.615 28.738 0.003 0.000 0.904 186 Q HN 0.401 nan 8.270 nan 0.000 0.420 187 R N -0.031 120.135 120.500 -0.557 0.000 2.083 187 R HA -0.229 4.141 4.340 0.049 0.000 0.237 187 R C 2.170 178.187 176.300 -0.472 0.000 1.137 187 R CA 1.890 57.445 56.100 -0.909 0.000 0.951 187 R CB -0.191 29.224 30.300 -1.476 0.000 0.851 187 R HN 0.244 nan 8.270 nan 0.000 0.434 188 E N 0.564 120.561 120.200 -0.338 0.000 2.072 188 E HA -0.145 4.234 4.350 0.049 0.000 0.191 188 E C 1.815 178.355 176.600 -0.101 0.000 0.985 188 E CA 1.381 57.675 56.400 -0.176 0.000 0.801 188 E CB -0.112 29.516 29.700 -0.121 0.000 0.750 188 E HN 0.321 nan 8.360 nan 0.000 0.452 189 I N 1.086 121.591 120.570 -0.108 0.000 2.202 189 I HA -0.187 4.012 4.170 0.049 0.000 0.242 189 I C 2.182 178.294 176.117 -0.010 0.000 1.091 189 I CA 1.435 62.721 61.300 -0.024 0.000 1.368 189 I CB -1.211 36.753 38.000 -0.059 0.000 1.058 189 I HN 0.277 nan 8.210 nan 0.000 0.410 190 E N 0.778 120.943 120.200 -0.059 0.000 2.110 190 E HA -0.170 4.210 4.350 0.049 0.000 0.193 190 E C 2.242 178.784 176.600 -0.097 0.000 0.988 190 E CA 1.360 57.739 56.400 -0.036 0.000 0.804 190 E CB -0.039 29.665 29.700 0.007 0.000 0.745 190 E HN 0.485 nan 8.360 nan 0.000 0.458 191 A N 0.332 123.011 122.820 -0.235 0.000 2.016 191 A HA -0.096 4.254 4.320 0.049 0.000 0.217 191 A C 1.400 178.621 177.584 -0.605 0.000 1.162 191 A CA 1.024 52.777 52.037 -0.474 0.000 0.662 191 A CB -0.031 18.538 19.000 -0.717 0.000 0.812 191 A HN 0.243 nan 8.150 nan 0.000 0.450 192 H N -2.460 116.615 119.070 0.008 0.000 3.794 192 H HA 0.305 4.891 4.556 0.049 0.000 0.258 192 H C 0.262 175.625 175.328 0.059 0.000 1.120 192 H CA 0.117 56.181 56.048 0.026 0.000 1.166 192 H CB 0.360 30.131 29.762 0.014 0.000 1.517 192 H HN 0.353 nan 8.280 nan 0.000 0.615 193 L N 0.816 122.153 121.223 0.189 0.000 3.218 193 L HA 0.277 4.647 4.340 0.049 0.000 0.279 193 L C 1.723 178.726 176.870 0.221 0.000 1.287 193 L CA -0.011 54.967 54.840 0.230 0.000 1.024 193 L CB 0.868 43.158 42.059 0.386 0.000 1.409 193 L HN -0.036 nan 8.230 nan 0.000 0.580 194 S N 0.456 116.241 115.700 0.141 0.000 2.400 194 S HA -0.164 4.335 4.470 0.049 0.000 0.232 194 S C 2.110 176.781 174.600 0.118 0.000 1.025 194 S CA 1.476 59.755 58.200 0.131 0.000 0.993 194 S CB 0.104 63.357 63.200 0.088 0.000 0.808 194 S HN 0.349 nan 8.310 nan 0.000 0.478 195 K N 1.063 121.505 120.400 0.070 0.000 2.044 195 K HA 0.007 4.356 4.320 0.049 0.000 0.204 195 K C 2.190 178.771 176.600 -0.032 0.000 1.049 195 K CA 1.426 57.724 56.287 0.019 0.000 0.945 195 K CB -0.488 32.013 32.500 0.001 0.000 0.724 195 K HN 0.608 nan 8.250 nan 0.000 0.440 196 E N -0.987 119.162 120.200 -0.086 0.000 2.106 196 E HA -0.101 4.278 4.350 0.049 0.000 0.192 196 E C -0.527 175.759 176.600 -0.523 0.000 0.984 196 E CA 0.670 56.866 56.400 -0.341 0.000 0.806 196 E CB 0.202 29.622 29.700 -0.467 0.000 0.750 196 E HN 0.033 nan 8.360 nan 0.000 0.458 197 F N 0.459 120.446 119.950 0.061 0.000 2.430 197 F HA 0.193 4.750 4.527 0.050 0.000 0.362 197 F C -0.377 175.491 175.800 0.112 0.000 1.103 197 F CA -0.979 57.065 58.000 0.073 0.000 1.045 197 F CB 1.210 40.239 39.000 0.047 0.000 1.276 197 F HN -0.007 nan 8.300 nan 0.000 0.444 198 H N 4.203 123.362 119.070 0.148 0.000 3.216 198 H HA 0.244 4.830 4.556 0.049 0.000 0.263 198 H C -0.635 174.762 175.328 0.114 0.000 1.601 198 H CA -0.632 55.476 56.048 0.099 0.000 1.509 198 H CB -0.060 29.736 29.762 0.058 0.000 1.759 198 H HN 0.488 nan 8.280 nan 0.000 0.533 199 L N 5.939 127.166 121.223 0.006 0.000 2.433 199 L HA 0.068 4.437 4.340 0.049 0.000 0.275 199 L C 0.742 177.502 176.870 -0.184 0.000 1.128 199 L CA 0.304 55.113 54.840 -0.051 0.000 0.875 199 L CB 0.348 42.414 42.059 0.011 0.000 1.171 199 L HN 0.575 nan 8.230 nan 0.000 0.463 200 V N 2.182 121.985 119.914 -0.185 0.000 3.556 200 V HA 0.793 4.943 4.120 0.049 0.000 0.287 200 V C 0.414 176.472 176.094 -0.060 0.000 1.422 200 V CA 0.440 62.637 62.300 -0.172 0.000 1.038 200 V CB -0.311 31.389 31.823 -0.205 0.000 0.850 200 V HN 0.900 nan 8.190 nan 0.000 0.437 201 A N -0.247 122.558 122.820 -0.025 0.000 2.565 201 A HA 0.770 5.120 4.320 0.049 0.000 0.298 201 A C -0.765 176.826 177.584 0.012 0.000 1.062 201 A CA 0.279 52.318 52.037 0.003 0.000 0.723 201 A CB 1.554 20.574 19.000 0.034 0.000 1.282 201 A HN 0.602 nan 8.150 nan 0.000 0.400 202 S N 0.581 116.283 115.700 0.003 0.000 2.594 202 S HA 0.736 5.236 4.470 0.049 0.000 0.296 202 S C -0.568 174.038 174.600 0.010 0.000 1.124 202 S CA 0.313 58.517 58.200 0.007 0.000 1.011 202 S CB 1.308 64.503 63.200 -0.008 0.000 1.016 202 S HN 2.211 nan 8.310 nan 0.000 0.485 203 A N 6.160 129.000 122.820 0.034 0.000 3.159 203 A HA 0.621 4.971 4.320 0.049 0.000 0.330 203 A C -3.039 174.591 177.584 0.076 0.000 1.032 203 A CA -1.398 50.670 52.037 0.051 0.000 0.841 203 A CB 0.313 19.353 19.000 0.067 0.000 1.093 203 A HN 0.572 nan 8.150 nan 0.000 0.478 204 P HA 0.300 nan 4.420 nan 0.000 0.268 204 P C -0.559 176.870 177.300 0.216 0.000 1.205 204 P CA 0.397 63.575 63.100 0.129 0.000 0.771 204 P CB 0.686 32.450 31.700 0.105 0.000 0.858 205 I N 1.603 122.310 120.570 0.228 0.000 2.418 205 I HA 0.135 4.334 4.170 0.049 0.000 0.287 205 I C 0.172 176.444 176.117 0.258 0.000 1.008 205 I CA -0.599 60.854 61.300 0.255 0.000 1.104 205 I CB 1.212 39.380 38.000 0.280 0.000 1.264 205 I HN 0.311 nan 8.210 nan 0.000 0.438 206 S N 3.302 119.147 115.700 0.242 0.000 3.559 206 S HA -0.162 4.338 4.470 0.049 0.000 0.369 206 S C 0.351 174.978 174.600 0.044 0.000 0.987 206 S CA 0.583 58.893 58.200 0.183 0.000 1.187 206 S CB -1.261 62.089 63.200 0.250 0.000 0.914 206 S HN 0.997 nan 8.310 nan 0.000 0.480 207 G N 1.225 109.933 108.800 -0.153 0.000 2.410 207 G HA2 0.626 4.615 3.960 0.049 0.000 0.330 207 G HA3 0.626 4.615 3.960 0.049 0.000 0.330 207 G C -2.430 171.909 174.900 -0.936 0.000 1.142 207 G CA -1.853 42.977 45.100 -0.449 0.000 0.902 207 G HN 0.168 nan 8.290 nan 0.000 0.491 208 P HA 0.118 nan 4.420 nan 0.000 0.219 208 P C -0.107 177.073 177.300 -0.199 0.000 1.832 208 P CA -0.482 62.398 63.100 -0.368 0.000 1.014 208 P CB -0.035 31.527 31.700 -0.230 0.000 1.939 209 Y N 1.071 121.444 120.300 0.121 0.000 2.207 209 Y HA -0.077 4.502 4.550 0.049 0.000 0.287 209 Y C 2.009 177.962 175.900 0.089 0.000 1.156 209 Y CA 0.637 58.817 58.100 0.133 0.000 1.182 209 Y CB -1.618 36.903 38.460 0.102 0.000 0.979 209 Y HN 0.221 nan 8.280 nan 0.000 0.521 210 A N 0.692 123.571 122.820 0.098 0.000 3.126 210 A HA 0.339 4.688 4.320 0.049 0.000 0.268 210 A C 1.400 178.997 177.584 0.022 0.000 1.605 210 A CA -0.312 51.751 52.037 0.044 0.000 1.305 210 A CB -0.862 18.140 19.000 0.003 0.000 1.160 210 A HN 0.377 nan 8.150 nan 0.000 0.609 211 L N 1.149 122.406 121.223 0.056 0.000 1.971 211 L HA -0.213 4.157 4.340 0.049 0.000 0.215 211 L C 2.288 179.228 176.870 0.116 0.000 1.072 211 L CA 2.804 57.682 54.840 0.062 0.000 0.758 211 L CB -0.502 41.585 42.059 0.047 0.000 0.889 211 L HN 0.769 nan 8.230 nan 0.000 0.433 212 E N -1.083 119.143 120.200 0.043 0.000 2.058 212 E HA -0.341 4.038 4.350 0.049 0.000 0.194 212 E C 2.196 178.822 176.600 0.044 0.000 0.997 212 E CA 1.667 58.075 56.400 0.013 0.000 0.801 212 E CB -0.325 29.313 29.700 -0.103 0.000 0.746 212 E HN 0.726 nan 8.360 nan 0.000 0.450 213 Q N -0.109 119.692 119.800 0.001 0.000 2.096 213 Q HA -0.162 4.208 4.340 0.049 0.000 0.204 213 Q C 1.985 177.998 176.000 0.021 0.000 0.982 213 Q CA 2.211 58.008 55.803 -0.011 0.000 0.850 213 Q CB -0.128 28.592 28.738 -0.030 0.000 0.901 213 Q HN 0.251 nan 8.270 nan 0.000 0.422 214 T N 0.350 114.910 114.554 0.010 0.000 2.684 214 T HA -0.158 4.222 4.350 0.049 0.000 0.267 214 T C 1.282 175.954 174.700 -0.046 0.000 1.036 214 T CA 1.669 63.729 62.100 -0.067 0.000 1.148 214 T CB -0.402 68.364 68.868 -0.170 0.000 0.863 214 T HN 0.300 nan 8.240 nan 0.000 0.436 215 F N 0.396 120.416 119.950 0.116 0.000 2.186 215 F HA 0.041 4.602 4.527 0.057 0.000 0.299 215 F C 1.953 177.978 175.800 0.375 0.000 1.090 215 F CA 0.420 58.583 58.000 0.273 0.000 1.307 215 F CB -0.372 38.806 39.000 0.296 0.000 1.019 215 F HN 0.059 nan 8.300 nan 0.000 0.489 216 L N -0.105 121.340 121.223 0.371 0.000 2.017 216 L HA -0.222 4.148 4.340 0.049 0.000 0.208 216 L C 1.947 178.920 176.870 0.173 0.000 1.073 216 L CA 1.690 56.640 54.840 0.183 0.000 0.745 216 L CB -1.146 40.874 42.059 -0.064 0.000 0.894 216 L HN -0.001 nan 8.230 nan 0.000 0.432 217 D N -1.028 119.436 120.400 0.107 0.000 2.178 217 D HA -0.102 4.567 4.640 0.049 0.000 0.201 217 D C 1.760 178.121 176.300 0.101 0.000 0.980 217 D CA 1.172 55.214 54.000 0.071 0.000 0.842 217 D CB 0.040 40.852 40.800 0.020 0.000 0.948 217 D HN 0.201 nan 8.370 nan 0.000 0.472 218 S N -0.671 115.111 115.700 0.137 0.000 2.568 218 S HA 0.042 4.542 4.470 0.049 0.000 0.232 218 S C 1.215 175.959 174.600 0.239 0.000 0.975 218 S CA -0.715 57.557 58.200 0.121 0.000 0.949 218 S CB 0.097 63.302 63.200 0.008 0.000 0.829 218 S HN 0.391 nan 8.310 nan 0.000 0.479 219 W N 2.828 124.190 121.300 0.103 0.000 2.342 219 W HA -0.225 4.461 4.660 0.043 0.000 0.297 219 W C 2.117 178.744 176.519 0.180 0.000 1.213 219 W CA 1.635 59.057 57.345 0.128 0.000 1.251 219 W CB -0.169 29.332 29.460 0.068 0.000 1.136 219 W HN 0.504 nan 8.180 nan 0.000 0.526 220 S N -0.685 115.163 115.700 0.248 0.000 2.481 220 S HA 0.129 4.629 4.470 0.049 0.000 0.231 220 S C 1.556 176.232 174.600 0.126 0.000 0.996 220 S CA 1.361 59.683 58.200 0.203 0.000 0.942 220 S CB 0.011 63.311 63.200 0.166 0.000 0.768 220 S HN 0.451 nan 8.310 nan 0.000 0.520 221 G N 0.295 109.144 108.800 0.083 0.000 2.336 221 G HA2 -0.081 3.909 3.960 0.049 0.000 0.194 221 G HA3 -0.081 3.909 3.960 0.049 0.000 0.194 221 G C 0.082 174.986 174.900 0.006 0.000 0.999 221 G CA 0.046 45.162 45.100 0.027 0.000 0.669 221 G HN 1.516 nan 8.290 nan 0.000 0.482 222 S N -0.121 115.595 115.700 0.027 0.000 2.588 222 S HA 0.800 5.299 4.470 0.049 0.000 0.275 222 S C -0.696 173.916 174.600 0.020 0.000 1.130 222 S CA 0.152 58.357 58.200 0.008 0.000 0.855 222 S CB 2.288 65.493 63.200 0.009 0.000 1.116 222 S HN 1.269 nan 8.310 nan 0.000 0.472 223 N N -0.074 118.628 118.700 0.003 0.000 2.966 223 N HA 0.710 5.479 4.740 0.049 0.000 0.314 223 N C 0.910 176.423 175.510 0.005 0.000 1.397 223 N CA -0.626 52.428 53.050 0.007 0.000 0.776 223 N CB 0.274 38.755 38.487 -0.010 0.000 1.576 223 N HN 0.724 nan 8.380 nan 0.000 0.592 224 A N -0.468 122.354 122.820 0.004 0.000 2.024 224 A HA -0.076 4.274 4.320 0.049 0.000 0.220 224 A C 1.624 179.212 177.584 0.005 0.000 1.164 224 A CA 1.741 53.781 52.037 0.005 0.000 0.643 224 A CB -1.048 17.954 19.000 0.004 0.000 0.806 224 A HN 0.419 nan 8.150 nan 0.000 0.451 225 V N -1.795 118.120 119.914 0.002 0.000 2.446 225 V HA 0.371 4.520 4.120 0.049 0.000 0.244 225 V C 1.473 177.570 176.094 0.005 0.000 1.039 225 V CA 1.350 63.654 62.300 0.006 0.000 1.045 225 V CB -0.653 31.173 31.823 0.006 0.000 0.681 225 V HN 0.867 nan 8.190 nan 0.000 0.459 226 G N -0.928 107.870 108.800 -0.005 0.000 2.392 226 G HA2 0.224 4.214 3.960 0.049 0.000 0.260 226 G HA3 0.224 4.214 3.960 0.049 0.000 0.260 226 G C -1.631 173.254 174.900 -0.025 0.000 1.226 226 G CA -0.745 44.351 45.100 -0.007 0.000 0.913 226 G HN 0.123 nan 8.290 nan 0.000 0.483 227 E N 1.097 121.275 120.200 -0.038 0.000 2.259 227 E HA 0.189 4.568 4.350 0.049 0.000 0.281 227 E C -0.552 175.969 176.600 -0.132 0.000 1.027 227 E CA -0.590 55.772 56.400 -0.065 0.000 0.838 227 E CB 1.444 31.111 29.700 -0.056 0.000 1.066 227 E HN 0.341 nan 8.360 nan 0.000 0.401 228 N N 2.735 121.355 118.700 -0.132 0.000 3.245 228 N HA 0.006 4.775 4.740 0.049 0.000 0.296 228 N C 0.344 175.696 175.510 -0.263 0.000 1.254 228 N CA 0.081 53.016 53.050 -0.192 0.000 1.190 228 N CB 0.237 38.645 38.487 -0.131 0.000 1.460 228 N HN 0.367 nan 8.380 nan 0.000 0.538 229 T N 0.569 114.858 114.554 -0.442 0.000 2.685 229 T HA -0.177 4.203 4.350 0.049 0.000 0.268 229 T C 1.000 175.395 174.700 -0.508 0.000 1.034 229 T CA 1.505 63.271 62.100 -0.556 0.000 1.149 229 T CB -0.219 68.111 68.868 -0.896 0.000 0.860 229 T HN 0.412 nan 8.240 nan 0.000 0.449 230 F N 1.059 120.886 119.950 -0.205 0.000 2.732 230 F HA 0.424 4.980 4.527 0.048 0.000 0.303 230 F C 2.229 177.986 175.800 -0.071 0.000 1.110 230 F CA -1.026 56.872 58.000 -0.169 0.000 1.355 230 F CB -1.134 37.707 39.000 -0.266 0.000 1.081 230 F HN 0.154 nan 8.300 nan 0.000 0.565 231 G N 1.081 109.891 108.800 0.017 0.000 2.450 231 G HA2 -0.223 3.766 3.960 0.049 0.000 0.220 231 G HA3 -0.223 3.766 3.960 0.049 0.000 0.220 231 G C 1.747 176.725 174.900 0.131 0.000 1.130 231 G CA 0.766 45.902 45.100 0.060 0.000 0.760 231 G HN 0.222 nan 8.290 nan 0.000 0.557 232 I N 0.695 121.286 120.570 0.034 0.000 2.252 232 I HA -0.055 4.144 4.170 0.049 0.000 0.245 232 I C 2.625 178.754 176.117 0.019 0.000 1.102 232 I CA 0.687 61.950 61.300 -0.063 0.000 1.385 232 I CB -0.817 36.954 38.000 -0.383 0.000 1.064 232 I HN 0.081 nan 8.210 nan 0.000 0.414 233 L N 0.114 121.385 121.223 0.081 0.000 2.027 233 L HA -0.129 4.241 4.340 0.049 0.000 0.206 233 L C 2.598 179.528 176.870 0.100 0.000 1.074 233 L CA 1.622 56.557 54.840 0.159 0.000 0.745 233 L CB -1.512 40.685 42.059 0.229 0.000 0.898 233 L HN 0.217 nan 8.230 nan 0.000 0.433 234 L N -0.662 120.675 121.223 0.189 0.000 2.056 234 L HA -0.093 4.276 4.340 0.049 0.000 0.207 234 L C 2.581 179.711 176.870 0.434 0.000 1.078 234 L CA 1.247 56.258 54.840 0.285 0.000 0.749 234 L CB -1.074 41.153 42.059 0.280 0.000 0.901 234 L HN 0.333 nan 8.230 nan 0.000 0.433 235 G N -0.889 108.204 108.800 0.487 0.000 2.408 235 G HA2 -0.195 3.795 3.960 0.049 0.000 0.217 235 G HA3 -0.195 3.795 3.960 0.049 0.000 0.217 235 G C 1.734 176.830 174.900 0.328 0.000 1.150 235 G CA 0.811 46.273 45.100 0.604 0.000 0.776 235 G HN 0.323 nan 8.290 nan 0.000 0.542 236 S N -0.712 115.135 115.700 0.245 0.000 2.383 236 S HA -0.089 4.411 4.470 0.049 0.000 0.227 236 S C 1.860 176.316 174.600 -0.239 0.000 1.026 236 S CA 0.665 58.966 58.200 0.169 0.000 0.981 236 S CB -0.456 62.843 63.200 0.164 0.000 0.818 236 S HN 0.550 nan 8.310 nan 0.000 0.472 237 Y N 1.834 121.619 120.300 -0.859 0.000 2.181 237 Y HA -0.231 4.346 4.550 0.046 0.000 0.288 237 Y C 2.582 178.452 175.900 -0.049 0.000 1.146 237 Y CA 0.755 58.312 58.100 -0.903 0.000 1.164 237 Y CB -0.299 37.591 38.460 -0.950 0.000 0.982 237 Y HN 0.322 nan 8.280 nan 0.000 0.515 238 A N 0.560 123.624 122.820 0.406 0.000 1.877 238 A HA -0.215 4.134 4.320 0.049 0.000 0.216 238 A C 2.111 179.865 177.584 0.284 0.000 1.186 238 A CA 1.902 54.213 52.037 0.457 0.000 0.620 238 A CB -1.074 18.165 19.000 0.397 0.000 0.822 238 A HN 0.571 nan 8.150 nan 0.000 0.443 239 I N -0.537 120.024 120.570 -0.015 0.000 2.163 239 I HA -0.234 3.965 4.170 0.049 0.000 0.243 239 I C 2.391 178.541 176.117 0.055 0.000 1.085 239 I CA 1.320 62.465 61.300 -0.258 0.000 1.347 239 I CB -0.374 37.435 38.000 -0.318 0.000 1.044 239 I HN 0.164 nan 8.210 nan 0.000 0.408 240 V N 0.954 120.970 119.914 0.171 0.000 2.295 240 V HA -0.301 3.848 4.120 0.049 0.000 0.246 240 V C 2.694 178.799 176.094 0.017 0.000 1.049 240 V CA 2.058 64.428 62.300 0.117 0.000 1.024 240 V CB -1.015 30.943 31.823 0.225 0.000 0.648 240 V HN 0.506 nan 8.190 nan 0.000 0.447 241 A N -0.603 122.385 122.820 0.279 0.000 1.902 241 A HA -0.212 4.137 4.320 0.049 0.000 0.217 241 A C 2.198 179.899 177.584 0.195 0.000 1.181 241 A CA 1.968 54.218 52.037 0.355 0.000 0.623 241 A CB -0.468 18.802 19.000 0.451 0.000 0.818 241 A HN 0.408 nan 8.150 nan 0.000 0.443 242 M N -0.827 118.904 119.600 0.218 0.000 2.296 242 M HA -0.129 4.381 4.480 0.049 0.000 0.265 242 M C 2.188 178.575 176.300 0.145 0.000 1.064 242 M CA 1.739 57.209 55.300 0.283 0.000 1.109 242 M CB -1.066 31.779 32.600 0.407 0.000 1.396 242 M HN 0.643 nan 8.290 nan 0.000 0.430 243 Q N 0.060 119.814 119.800 -0.076 0.000 2.049 243 Q HA -0.142 4.228 4.340 0.049 0.000 0.198 243 Q C 1.947 177.770 176.000 -0.295 0.000 0.971 243 Q CA 1.774 57.393 55.803 -0.306 0.000 0.833 243 Q CB -0.368 27.967 28.738 -0.673 0.000 0.896 243 Q HN 0.489 nan 8.270 nan 0.000 0.434 244 H N -0.679 118.208 119.070 -0.304 0.000 2.353 244 H HA -0.055 4.534 4.556 0.054 0.000 0.300 244 H C 1.916 176.960 175.328 -0.472 0.000 1.090 244 H CA 1.988 57.674 56.048 -0.603 0.000 1.327 244 H CB -0.411 28.512 29.762 -1.398 0.000 1.383 244 H HN 0.327 nan 8.280 nan 0.000 0.508 245 T N 0.066 114.515 114.554 -0.175 0.000 2.770 245 T HA -0.095 4.285 4.350 0.049 0.000 0.263 245 T C 1.623 176.103 174.700 -0.367 0.000 1.039 245 T CA 1.181 63.133 62.100 -0.246 0.000 1.142 245 T CB -0.253 68.343 68.868 -0.454 0.000 0.868 245 T HN 0.392 nan 8.240 nan 0.000 0.435 246 Y N 0.636 120.935 120.300 -0.003 0.000 2.458 246 Y HA 0.324 4.897 4.550 0.038 0.000 0.254 246 Y C 0.988 176.865 175.900 -0.038 0.000 1.120 246 Y CA -0.503 57.597 58.100 -0.000 0.000 1.282 246 Y CB 0.033 38.505 38.460 0.020 0.000 1.109 246 Y HN 0.022 nan 8.280 nan 0.000 0.526 247 K N 1.441 121.854 120.400 0.021 0.000 3.012 247 K HA -0.253 4.096 4.320 0.049 0.000 0.259 247 K C -0.071 176.506 176.600 -0.039 0.000 0.989 247 K CA 0.851 57.101 56.287 -0.062 0.000 0.728 247 K CB -1.471 31.006 32.500 -0.039 0.000 1.260 247 K HN 0.538 nan 8.250 nan 0.000 0.480 248 N N -0.292 118.400 118.700 -0.012 0.000 2.177 248 N HA 0.092 4.861 4.740 0.049 0.000 0.218 248 N C 0.886 176.383 175.510 -0.022 0.000 1.182 248 N CA -0.061 52.989 53.050 -0.001 0.000 0.882 248 N CB 0.181 38.690 38.487 0.037 0.000 1.052 248 N HN 0.304 nan 8.380 nan 0.000 0.519 249 I N -0.568 119.933 120.570 -0.114 0.000 2.628 249 I HA 0.100 4.300 4.170 0.049 0.000 0.255 249 I C -0.098 176.000 176.117 -0.031 0.000 1.119 249 I CA 0.488 61.735 61.300 -0.089 0.000 1.448 249 I CB 0.013 37.916 38.000 -0.163 0.000 1.133 249 I HN 0.032 nan 8.210 nan 0.000 0.438 250 Y N -3.163 117.124 120.300 -0.022 0.000 2.656 250 Y HA 0.490 5.047 4.550 0.012 0.000 0.334 250 Y C -0.212 175.680 175.900 -0.014 0.000 1.179 250 Y CA -1.234 56.849 58.100 -0.028 0.000 1.050 250 Y CB 0.477 38.901 38.460 -0.061 0.000 1.308 250 Y HN -0.329 nan 8.280 nan 0.000 0.456 251 L N 1.040 122.420 121.223 0.261 0.000 2.162 251 L HA 0.223 4.593 4.340 0.049 0.000 0.205 251 L C -0.049 176.961 176.870 0.234 0.000 1.086 251 L CA 1.399 56.341 54.840 0.170 0.000 0.778 251 L CB -0.629 41.489 42.059 0.098 0.000 0.928 251 L HN 0.893 nan 8.230 nan 0.000 0.446 252 E N -4.030 116.311 120.200 0.234 0.000 2.372 252 E HA 0.346 4.726 4.350 0.049 0.000 0.279 252 E C -2.407 174.009 176.600 -0.308 0.000 0.946 252 E CA -1.907 54.537 56.400 0.074 0.000 0.769 252 E CB 0.290 29.999 29.700 0.015 0.000 1.230 252 E HN -0.319 nan 8.360 nan 0.000 0.442 253 P HA -0.206 nan 4.420 nan 0.000 0.218 253 P C 1.232 178.324 177.300 -0.348 0.000 1.150 253 P CA 2.284 64.936 63.100 -0.747 0.000 0.841 253 P CB 0.098 31.592 31.700 -0.342 0.000 0.784 254 G N -0.578 108.102 108.800 -0.200 0.000 2.498 254 G HA2 -0.259 3.731 3.960 0.049 0.000 0.219 254 G HA3 -0.259 3.731 3.960 0.049 0.000 0.219 254 G C 1.396 176.236 174.900 -0.099 0.000 1.119 254 G CA 0.350 45.389 45.100 -0.101 0.000 0.766 254 G HN 0.358 nan 8.290 nan 0.000 0.552 255 Q N -0.675 119.042 119.800 -0.139 0.000 2.369 255 Q HA 0.079 4.448 4.340 0.049 0.000 0.206 255 Q C 2.283 178.197 176.000 -0.143 0.000 0.963 255 Q CA 0.623 56.380 55.803 -0.076 0.000 0.894 255 Q CB 0.253 28.990 28.738 -0.002 0.000 0.965 255 Q HN 0.474 nan 8.270 nan 0.000 0.475 256 V N -0.967 118.744 119.914 -0.338 0.000 2.911 256 V HA 0.091 4.240 4.120 0.049 0.000 0.237 256 V C 0.142 175.870 176.094 -0.611 0.000 1.156 256 V CA 0.567 62.458 62.300 -0.681 0.000 1.180 256 V CB 0.324 31.427 31.823 -1.200 0.000 0.932 256 V HN 0.061 nan 8.190 nan 0.000 0.483 257 F N 0.587 120.378 119.950 -0.265 0.000 2.450 257 F HA 0.559 5.111 4.527 0.042 0.000 0.332 257 F C 0.545 176.244 175.800 -0.168 0.000 1.093 257 F CA -0.740 57.079 58.000 -0.301 0.000 1.003 257 F CB 0.803 39.563 39.000 -0.400 0.000 1.151 257 F HN -0.011 nan 8.300 nan 0.000 0.474 258 Q N 1.419 121.262 119.800 0.072 0.000 2.382 258 Q HA 0.172 4.542 4.340 0.049 0.000 0.229 258 Q C -0.756 175.315 176.000 0.118 0.000 1.006 258 Q CA -0.798 55.065 55.803 0.100 0.000 0.916 258 Q CB 0.782 29.597 28.738 0.129 0.000 1.235 258 Q HN 0.492 nan 8.270 nan 0.000 0.512 259 D N 1.752 122.147 120.400 -0.007 0.000 2.344 259 D HA 0.062 4.731 4.640 0.049 0.000 0.244 259 D C -1.599 174.478 176.300 -0.373 0.000 1.134 259 D CA -1.160 52.745 54.000 -0.159 0.000 0.930 259 D CB 0.593 41.310 40.800 -0.137 0.000 1.175 259 D HN 0.357 nan 8.370 nan 0.000 0.437 260 P HA 0.087 nan 4.420 nan 0.000 0.261 260 P C 0.528 177.492 177.300 -0.560 0.000 1.352 260 P CA 0.077 62.810 63.100 -0.612 0.000 0.891 260 P CB -0.077 31.255 31.700 -0.614 0.000 1.383 261 W N 0.792 122.055 121.300 -0.061 0.000 2.476 261 W HA 0.230 4.916 4.660 0.044 0.000 0.281 261 W C 2.454 178.849 176.519 -0.207 0.000 1.230 261 W CA 0.559 57.847 57.345 -0.095 0.000 1.287 261 W CB -1.508 27.950 29.460 -0.003 0.000 1.108 261 W HN -0.083 nan 8.180 nan 0.000 0.567 262 A N 1.542 124.364 122.820 0.004 0.000 1.927 262 A HA -0.169 4.180 4.320 0.049 0.000 0.220 262 A C 2.150 179.657 177.584 -0.127 0.000 1.185 262 A CA 2.744 54.736 52.037 -0.076 0.000 0.639 262 A CB -1.228 17.751 19.000 -0.035 0.000 0.820 262 A HN 0.276 nan 8.150 nan 0.000 0.451 263 A N -1.688 121.068 122.820 -0.106 0.000 2.238 263 A HA 0.143 4.492 4.320 0.049 0.000 0.208 263 A C 1.803 179.333 177.584 -0.091 0.000 1.177 263 A CA 1.166 53.145 52.037 -0.096 0.000 0.804 263 A CB -0.135 18.809 19.000 -0.094 0.000 0.823 263 A HN 0.568 nan 8.150 nan 0.000 0.482 264 K N -1.599 118.747 120.400 -0.089 0.000 2.435 264 K HA 0.172 4.521 4.320 0.049 0.000 0.199 264 K C 1.507 178.048 176.600 -0.098 0.000 1.153 264 K CA 0.443 56.684 56.287 -0.076 0.000 0.974 264 K CB 0.281 32.758 32.500 -0.038 0.000 0.997 264 K HN 0.160 nan 8.250 nan 0.000 0.547 265 V N 2.466 122.297 119.914 -0.137 0.000 2.287 265 V HA -0.271 3.878 4.120 0.049 0.000 0.248 265 V C 1.745 177.811 176.094 -0.047 0.000 1.053 265 V CA 2.023 64.231 62.300 -0.154 0.000 1.027 265 V CB -0.058 31.448 31.823 -0.528 0.000 0.646 265 V HN 0.289 nan 8.190 nan 0.000 0.447 266 E N -0.151 120.029 120.200 -0.034 0.000 2.110 266 E HA -0.167 4.212 4.350 0.049 0.000 0.193 266 E C -0.313 176.322 176.600 0.057 0.000 0.988 266 E CA 1.714 58.163 56.400 0.082 0.000 0.804 266 E CB -0.925 28.835 29.700 0.100 0.000 0.745 266 E HN 0.600 nan 8.360 nan 0.000 0.458 267 P HA -0.062 nan 4.420 nan 0.000 0.233 267 P C 0.956 178.153 177.300 -0.172 0.000 1.167 267 P CA 0.823 63.884 63.100 -0.064 0.000 0.770 267 P CB 0.111 31.770 31.700 -0.069 0.000 0.837 268 L N -2.776 118.247 121.223 -0.333 0.000 2.375 268 L HA 0.090 4.460 4.340 0.049 0.000 0.215 268 L C 0.225 176.517 176.870 -0.962 0.000 1.108 268 L CA 0.546 54.959 54.840 -0.712 0.000 0.830 268 L CB -0.110 41.300 42.059 -1.082 0.000 0.959 268 L HN -0.103 nan 8.230 nan 0.000 0.457 269 F N 1.046 120.863 119.950 -0.221 0.000 2.552 269 F HA 0.397 4.952 4.527 0.046 0.000 0.369 269 F C -2.195 173.569 175.800 -0.060 0.000 1.112 269 F CA -2.702 55.019 58.000 -0.466 0.000 1.129 269 F CB 0.471 39.087 39.000 -0.641 0.000 1.360 269 F HN -0.193 nan 8.300 nan 0.000 0.473 270 P HA 0.652 nan 4.420 nan 0.000 0.280 270 P C -0.168 177.097 177.300 -0.058 0.000 1.272 270 P CA -0.134 62.975 63.100 0.016 0.000 0.819 270 P CB 2.766 34.579 31.700 0.189 0.000 1.122 271 G N 0.742 109.474 108.800 -0.113 0.000 2.827 271 G HA2 0.220 4.210 3.960 0.049 0.000 0.202 271 G HA3 0.220 4.210 3.960 0.049 0.000 0.202 271 G C 0.050 174.898 174.900 -0.086 0.000 1.185 271 G CA -0.381 44.651 45.100 -0.113 0.000 0.920 271 G HN 0.264 nan 8.290 nan 0.000 0.550 272 K N 0.294 120.637 120.400 -0.095 0.000 2.404 272 K HA 0.234 4.584 4.320 0.049 0.000 0.194 272 K C 0.551 177.109 176.600 -0.071 0.000 1.023 272 K CA 0.384 56.630 56.287 -0.069 0.000 1.094 272 K CB 0.616 33.080 32.500 -0.061 0.000 0.841 272 K HN 0.411 nan 8.250 nan 0.000 0.523 273 Q N 0.443 120.183 119.800 -0.101 0.000 2.377 273 Q HA 0.232 4.602 4.340 0.049 0.000 0.271 273 Q C -0.428 175.530 176.000 -0.070 0.000 1.077 273 Q CA -0.560 55.193 55.803 -0.085 0.000 0.820 273 Q CB 2.238 30.912 28.738 -0.107 0.000 1.347 273 Q HN 0.052 nan 8.270 nan 0.000 0.444 274 S N 0.696 116.378 115.700 -0.030 0.000 2.652 274 S HA 0.219 4.718 4.470 0.049 0.000 0.270 274 S C 0.812 175.422 174.600 0.016 0.000 1.243 274 S CA -0.583 57.617 58.200 -0.001 0.000 0.999 274 S CB 0.680 63.886 63.200 0.011 0.000 0.973 274 S HN 0.580 nan 8.310 nan 0.000 0.544 275 L N 1.574 122.826 121.223 0.048 0.000 2.079 275 L HA -0.039 4.330 4.340 0.049 0.000 0.210 275 L C 2.795 179.703 176.870 0.063 0.000 1.081 275 L CA 2.036 56.918 54.840 0.069 0.000 0.752 275 L CB -1.657 40.438 42.059 0.060 0.000 0.896 275 L HN 0.970 nan 8.230 nan 0.000 0.433 276 T N -1.074 113.506 114.554 0.043 0.000 2.746 276 T HA -0.162 4.218 4.350 0.049 0.000 0.267 276 T C 1.478 176.248 174.700 0.117 0.000 1.039 276 T CA 1.383 63.532 62.100 0.083 0.000 1.142 276 T CB -0.255 68.648 68.868 0.058 0.000 0.866 276 T HN 0.333 nan 8.240 nan 0.000 0.444 277 D N 1.251 121.689 120.400 0.063 0.000 2.106 277 D HA -0.085 4.585 4.640 0.049 0.000 0.191 277 D C 2.129 178.455 176.300 0.044 0.000 0.997 277 D CA 1.189 55.212 54.000 0.039 0.000 0.834 277 D CB -0.374 40.429 40.800 0.005 0.000 0.956 277 D HN 0.369 nan 8.370 nan 0.000 0.448 278 M N -0.434 119.194 119.600 0.046 0.000 2.106 278 M HA -0.182 4.328 4.480 0.049 0.000 0.259 278 M C 2.208 178.566 176.300 0.096 0.000 1.068 278 M CA 1.200 56.529 55.300 0.048 0.000 1.100 278 M CB -0.333 32.296 32.600 0.048 0.000 1.351 278 M HN -0.012 nan 8.290 nan 0.000 0.404 279 F N 1.057 121.022 119.950 0.025 0.000 2.113 279 F HA -0.184 4.372 4.527 0.048 0.000 0.297 279 F C 1.790 177.631 175.800 0.068 0.000 1.103 279 F CA 1.391 59.429 58.000 0.063 0.000 1.248 279 F CB -0.309 38.744 39.000 0.089 0.000 0.999 279 F HN -0.077 nan 8.300 nan 0.000 0.475 280 L N 1.202 122.408 121.223 -0.028 0.000 2.046 280 L HA -0.224 4.146 4.340 0.049 0.000 0.208 280 L C 2.013 178.806 176.870 -0.128 0.000 1.077 280 L CA 1.891 56.666 54.840 -0.109 0.000 0.747 280 L CB -1.403 40.682 42.059 0.043 0.000 0.896 280 L HN 0.420 nan 8.230 nan 0.000 0.432 281 N N -1.705 116.952 118.700 -0.072 0.000 2.314 281 N HA -0.090 4.679 4.740 0.049 0.000 0.200 281 N C -0.449 175.024 175.510 -0.063 0.000 1.135 281 N CA 0.200 53.216 53.050 -0.057 0.000 0.835 281 N CB -0.381 38.090 38.487 -0.027 0.000 0.989 281 N HN 0.118 nan 8.380 nan 0.000 0.478 282 D N 0.020 120.351 120.400 -0.115 0.000 2.704 282 D HA -0.141 4.528 4.640 0.049 0.000 0.232 282 D C 0.382 176.669 176.300 -0.022 0.000 1.183 282 D CA 1.023 54.961 54.000 -0.103 0.000 0.647 282 D CB -1.554 39.183 40.800 -0.104 0.000 1.013 282 D HN 0.318 nan 8.370 nan 0.000 0.415 283 T N -1.110 113.440 114.554 -0.006 0.000 2.803 283 T HA -0.081 4.299 4.350 0.049 0.000 0.269 283 T C 1.241 175.992 174.700 0.086 0.000 1.052 283 T CA 0.784 62.913 62.100 0.047 0.000 1.136 283 T CB 0.249 69.118 68.868 0.003 0.000 0.864 283 T HN 0.312 nan 8.240 nan 0.000 0.467 284 L N 1.222 122.388 121.223 -0.095 0.000 2.323 284 L HA 0.460 4.830 4.340 0.049 0.000 0.265 284 L C -2.278 174.268 176.870 -0.540 0.000 1.012 284 L CA -2.746 51.839 54.840 -0.426 0.000 0.820 284 L CB 1.786 43.586 42.059 -0.432 0.000 1.334 284 L HN -0.129 nan 8.230 nan 0.000 0.427 285 P HA 0.060 nan 4.420 nan 0.000 0.270 285 P C -0.645 176.403 177.300 -0.420 0.000 1.223 285 P CA -0.308 62.451 63.100 -0.568 0.000 0.785 285 P CB 0.845 32.164 31.700 -0.635 0.000 0.923 286 S N 0.677 116.234 115.700 -0.238 0.000 2.603 286 S HA 0.153 4.653 4.470 0.049 0.000 0.268 286 S C 1.735 176.235 174.600 -0.167 0.000 1.317 286 S CA -0.649 57.466 58.200 -0.142 0.000 1.012 286 S CB -0.023 63.137 63.200 -0.067 0.000 0.926 286 S HN 0.553 nan 8.310 nan 0.000 0.539 287 I N -1.270 119.227 120.570 -0.121 0.000 2.502 287 I HA -0.229 3.970 4.170 0.049 0.000 0.258 287 I C 1.462 177.524 176.117 -0.092 0.000 1.172 287 I CA 1.998 63.229 61.300 -0.115 0.000 1.430 287 I CB -1.097 36.857 38.000 -0.078 0.000 1.086 287 I HN 0.785 nan 8.210 nan 0.000 0.440 288 D N 1.267 121.624 120.400 -0.072 0.000 2.310 288 D HA -0.155 4.515 4.640 0.049 0.000 0.212 288 D C 1.479 177.741 176.300 -0.063 0.000 0.965 288 D CA 0.904 54.874 54.000 -0.049 0.000 0.879 288 D CB -0.238 40.544 40.800 -0.030 0.000 0.921 288 D HN 0.449 nan 8.370 nan 0.000 0.510 289 K N 0.215 120.555 120.400 -0.099 0.000 2.593 289 K HA 0.171 4.520 4.320 0.049 0.000 0.208 289 K C 1.113 177.626 176.600 -0.145 0.000 1.051 289 K CA -0.165 56.063 56.287 -0.098 0.000 1.111 289 K CB 1.221 33.670 32.500 -0.086 0.000 0.849 289 K HN 0.002 nan 8.250 nan 0.000 0.479 290 V N 1.556 121.365 119.914 -0.176 0.000 2.392 290 V HA -0.292 3.857 4.120 0.049 0.000 0.249 290 V C 1.665 177.590 176.094 -0.282 0.000 1.059 290 V CA 1.948 64.111 62.300 -0.229 0.000 1.051 290 V CB -0.116 31.581 31.823 -0.209 0.000 0.658 290 V HN 0.331 nan 8.190 nan 0.000 0.455 291 K N -0.178 120.055 120.400 -0.279 0.000 2.362 291 K HA -0.052 4.298 4.320 0.049 0.000 0.200 291 K C 1.988 178.536 176.600 -0.087 0.000 1.046 291 K CA 1.409 57.548 56.287 -0.247 0.000 0.952 291 K CB -0.129 32.292 32.500 -0.131 0.000 0.753 291 K HN 0.484 nan 8.250 nan 0.000 0.466 292 S N -0.419 115.256 115.700 -0.042 0.000 2.517 292 S HA 0.002 4.502 4.470 0.049 0.000 0.214 292 S C 1.103 175.765 174.600 0.104 0.000 0.991 292 S CA -0.062 58.167 58.200 0.049 0.000 0.906 292 S CB -0.021 63.225 63.200 0.076 0.000 0.789 292 S HN 0.327 nan 8.310 nan 0.000 0.513 293 Y N 1.445 121.629 120.300 -0.193 0.000 2.239 293 Y HA 0.369 4.952 4.550 0.056 0.000 0.293 293 Y C 0.043 175.812 175.900 -0.220 0.000 1.126 293 Y CA -0.109 57.782 58.100 -0.348 0.000 1.128 293 Y CB -0.098 37.934 38.460 -0.713 0.000 1.066 293 Y HN 0.058 nan 8.280 nan 0.000 0.516 294 F N 2.104 121.991 119.950 -0.104 0.000 2.389 294 F HA 0.257 4.811 4.527 0.045 0.000 0.337 294 F C 0.465 176.257 175.800 -0.012 0.000 1.112 294 F CA -0.990 56.938 58.000 -0.120 0.000 1.192 294 F CB 0.312 39.375 39.000 0.106 0.000 1.185 294 F HN -0.016 nan 8.300 nan 0.000 0.552 295 Q N 3.454 123.396 119.800 0.237 0.000 2.364 295 Q HA 0.064 4.433 4.340 0.049 0.000 0.267 295 Q C -1.564 174.605 176.000 0.281 0.000 0.999 295 Q CA -1.264 54.652 55.803 0.188 0.000 0.886 295 Q CB 0.567 29.381 28.738 0.127 0.000 1.243 295 Q HN 0.321 nan 8.270 nan 0.000 0.415 296 P HA -0.195 nan 4.420 nan 0.000 0.215 296 P C 1.158 178.603 177.300 0.242 0.000 1.157 296 P CA 1.833 65.069 63.100 0.227 0.000 0.874 296 P CB 0.156 31.946 31.700 0.150 0.000 0.790 297 G N -1.011 107.908 108.800 0.199 0.000 2.446 297 G HA2 -0.299 3.691 3.960 0.049 0.000 0.217 297 G HA3 -0.299 3.691 3.960 0.049 0.000 0.217 297 G C 1.421 176.448 174.900 0.213 0.000 1.168 297 G CA 0.555 45.759 45.100 0.173 0.000 0.771 297 G HN 0.206 nan 8.290 nan 0.000 0.551 298 F N 0.250 120.275 119.950 0.124 0.000 2.102 298 F HA -0.065 4.495 4.527 0.054 0.000 0.298 298 F C 2.341 178.278 175.800 0.228 0.000 1.105 298 F CA 1.324 59.397 58.000 0.123 0.000 1.239 298 F CB -0.510 38.519 39.000 0.048 0.000 0.991 298 F HN 0.177 nan 8.300 nan 0.000 0.474 299 Y N 0.965 121.320 120.300 0.091 0.000 2.256 299 Y HA -0.224 4.354 4.550 0.046 0.000 0.288 299 Y C 2.803 178.838 175.900 0.224 0.000 1.155 299 Y CA 1.820 60.007 58.100 0.146 0.000 1.203 299 Y CB -0.678 37.915 38.460 0.223 0.000 0.980 299 Y HN 0.261 nan 8.280 nan 0.000 0.530 300 S N -1.870 113.901 115.700 0.119 0.000 2.439 300 S HA -0.074 4.425 4.470 0.049 0.000 0.224 300 S C 1.758 176.302 174.600 -0.093 0.000 1.029 300 S CA 0.826 59.034 58.200 0.012 0.000 0.946 300 S CB -0.358 62.888 63.200 0.077 0.000 0.797 300 S HN 0.486 nan 8.310 nan 0.000 0.504 301 D N 0.806 121.152 120.400 -0.090 0.000 2.117 301 D HA -0.080 4.590 4.640 0.049 0.000 0.198 301 D C 1.588 177.729 176.300 -0.265 0.000 0.982 301 D CA 0.996 54.917 54.000 -0.132 0.000 0.828 301 D CB -0.388 40.381 40.800 -0.051 0.000 0.967 301 D HN 0.353 nan 8.370 nan 0.000 0.464 302 F N 1.707 121.309 119.950 -0.580 0.000 2.043 302 F HA -0.109 4.444 4.527 0.043 0.000 0.297 302 F C -0.983 174.361 175.800 -0.759 0.000 1.121 302 F CA 1.651 59.166 58.000 -0.807 0.000 1.199 302 F CB -1.233 36.924 39.000 -1.405 0.000 0.968 302 F HN 0.103 nan 8.300 nan 0.000 0.478 303 P HA -0.050 nan 4.420 nan 0.000 0.233 303 P C 0.995 178.027 177.300 -0.446 0.000 1.167 303 P CA 1.747 64.438 63.100 -0.682 0.000 0.770 303 P CB -0.155 31.268 31.700 -0.461 0.000 0.837 304 S N -2.331 113.154 115.700 -0.359 0.000 2.539 304 S HA 0.145 4.645 4.470 0.049 0.000 0.221 304 S C 0.641 175.100 174.600 -0.235 0.000 0.987 304 S CA -0.342 57.713 58.200 -0.243 0.000 0.929 304 S CB -0.587 62.517 63.200 -0.159 0.000 0.832 304 S HN -0.022 nan 8.310 nan 0.000 0.492 305 N N 1.979 120.499 118.700 -0.300 0.000 2.577 305 N HA 0.409 5.179 4.740 0.049 0.000 0.275 305 N C -2.381 172.946 175.510 -0.304 0.000 1.091 305 N CA -2.166 50.737 53.050 -0.245 0.000 0.843 305 N CB 1.980 40.361 38.487 -0.176 0.000 1.295 305 N HN -0.121 nan 8.380 nan 0.000 0.530 306 P HA -0.059 nan 4.420 nan 0.000 0.225 306 P C 0.551 177.715 177.300 -0.227 0.000 1.148 306 P CA 0.665 63.596 63.100 -0.281 0.000 0.779 306 P CB 0.318 31.887 31.700 -0.219 0.000 0.780 307 A N -0.654 122.062 122.820 -0.174 0.000 2.251 307 A HA 0.018 4.368 4.320 0.049 0.000 0.209 307 A C 1.017 178.538 177.584 -0.105 0.000 1.187 307 A CA -0.225 51.737 52.037 -0.126 0.000 0.823 307 A CB -1.401 17.545 19.000 -0.091 0.000 0.846 307 A HN 0.201 nan 8.150 nan 0.000 0.486 308 N N 1.317 119.935 118.700 -0.136 0.000 2.357 308 N HA 0.025 4.795 4.740 0.049 0.000 0.257 308 N C -1.013 174.496 175.510 -0.002 0.000 1.250 308 N CA -0.738 52.278 53.050 -0.057 0.000 0.862 308 N CB 0.916 39.340 38.487 -0.105 0.000 1.066 308 N HN 0.051 nan 8.380 nan 0.000 0.468 309 P HA -0.215 nan 4.420 nan 0.000 0.216 309 P C 1.167 178.543 177.300 0.126 0.000 1.153 309 P CA 1.312 64.455 63.100 0.072 0.000 0.858 309 P CB -0.147 31.610 31.700 0.094 0.000 0.789 310 F N 1.513 121.524 119.950 0.101 0.000 2.146 310 F HA -0.044 4.510 4.527 0.045 0.000 0.298 310 F C 2.704 178.559 175.800 0.091 0.000 1.096 310 F CA 1.078 59.145 58.000 0.112 0.000 1.275 310 F CB -0.919 38.231 39.000 0.249 0.000 1.008 310 F HN -0.288 nan 8.300 nan 0.000 0.480 311 R N 0.126 120.613 120.500 -0.022 0.000 2.096 311 R HA -0.176 4.193 4.340 0.049 0.000 0.235 311 R C 2.284 178.403 176.300 -0.301 0.000 1.127 311 R CA 1.867 57.796 56.100 -0.286 0.000 0.968 311 R CB -0.274 29.691 30.300 -0.558 0.000 0.861 311 R HN 0.441 nan 8.270 nan 0.000 0.440 312 Q N -0.097 119.569 119.800 -0.223 0.000 2.079 312 Q HA -0.154 4.216 4.340 0.049 0.000 0.200 312 Q C 1.468 177.293 176.000 -0.291 0.000 0.974 312 Q CA 1.490 57.157 55.803 -0.226 0.000 0.840 312 Q CB 0.038 28.666 28.738 -0.183 0.000 0.898 312 Q HN 0.403 nan 8.270 nan 0.000 0.430 313 D N 0.644 120.852 120.400 -0.320 0.000 2.178 313 D HA -0.111 4.559 4.640 0.049 0.000 0.201 313 D C 1.914 178.051 176.300 -0.272 0.000 0.980 313 D CA 0.856 54.601 54.000 -0.426 0.000 0.842 313 D CB -0.054 40.611 40.800 -0.224 0.000 0.948 313 D HN 0.221 nan 8.370 nan 0.000 0.472 314 L N 0.557 121.582 121.223 -0.330 0.000 2.044 314 L HA -0.075 4.295 4.340 0.049 0.000 0.205 314 L C 2.547 179.316 176.870 -0.168 0.000 1.075 314 L CA 0.979 55.648 54.840 -0.285 0.000 0.747 314 L CB -0.452 41.358 42.059 -0.414 0.000 0.903 314 L HN -0.026 nan 8.230 nan 0.000 0.435 315 A N 0.167 122.873 122.820 -0.189 0.000 1.940 315 A HA -0.212 4.138 4.320 0.049 0.000 0.219 315 A C 2.333 179.858 177.584 -0.098 0.000 1.176 315 A CA 1.414 53.371 52.037 -0.134 0.000 0.631 315 A CB -0.520 18.387 19.000 -0.156 0.000 0.814 315 A HN 0.322 nan 8.150 nan 0.000 0.446 316 R N -0.291 120.129 120.500 -0.133 0.000 2.193 316 R HA -0.044 4.325 4.340 0.049 0.000 0.229 316 R C 0.299 176.581 176.300 -0.030 0.000 1.110 316 R CA 1.130 57.174 56.100 -0.094 0.000 0.988 316 R CB -0.181 30.020 30.300 -0.166 0.000 0.871 316 R HN 0.493 nan 8.270 nan 0.000 0.458 317 N N 0.712 119.406 118.700 -0.011 0.000 2.275 317 N HA 0.060 4.830 4.740 0.049 0.000 0.236 317 N C -0.581 175.010 175.510 0.134 0.000 1.154 317 N CA -0.056 53.029 53.050 0.058 0.000 0.866 317 N CB 0.381 38.919 38.487 0.084 0.000 1.093 317 N HN 0.117 nan 8.380 nan 0.000 0.515 318 N N 0.743 119.484 118.700 0.070 0.000 2.482 318 N HA 0.194 4.963 4.740 0.049 0.000 0.260 318 N C 0.275 175.858 175.510 0.122 0.000 1.236 318 N CA 0.116 53.229 53.050 0.105 0.000 0.938 318 N CB 1.336 39.855 38.487 0.052 0.000 1.128 318 N HN 0.108 nan 8.380 nan 0.000 0.448 319 L N 2.661 124.005 121.223 0.201 0.000 2.892 319 L HA 0.302 4.672 4.340 0.049 0.000 0.251 319 L C 0.845 178.042 176.870 0.546 0.000 1.339 319 L CA 0.053 55.079 54.840 0.310 0.000 0.900 319 L CB 0.198 42.420 42.059 0.272 0.000 1.246 319 L HN 0.356 nan 8.230 nan 0.000 0.524 320 L N -1.102 120.341 121.223 0.366 0.000 2.547 320 L HA 0.206 4.576 4.340 0.049 0.000 0.218 320 L C 0.819 177.844 176.870 0.259 0.000 1.048 320 L CA 0.088 55.035 54.840 0.179 0.000 0.859 320 L CB 0.438 42.500 42.059 0.005 0.000 1.128 320 L HN 0.308 nan 8.230 nan 0.000 0.483 321 E N 2.238 122.636 120.200 0.330 0.000 2.110 321 E HA 0.068 4.448 4.350 0.049 0.000 0.300 321 E C -1.149 175.705 176.600 0.424 0.000 1.278 321 E CA -0.131 56.430 56.400 0.269 0.000 1.365 321 E CB 0.039 29.826 29.700 0.146 0.000 1.283 321 E HN 0.260 nan 8.360 nan 0.000 0.490 322 W N -0.503 120.879 121.300 0.138 0.000 2.937 322 W HA 0.610 5.300 4.660 0.050 0.000 0.360 322 W C -1.933 174.634 176.519 0.080 0.000 1.215 322 W CA -1.523 55.866 57.345 0.073 0.000 1.183 322 W CB 0.610 30.080 29.460 0.017 0.000 1.458 322 W HN -0.024 nan 8.180 nan 0.000 0.574 323 A N 3.625 126.466 122.820 0.036 0.000 2.431 323 A HA 0.598 4.947 4.320 0.049 0.000 0.318 323 A C -2.303 175.083 177.584 -0.331 0.000 1.330 323 A CA -1.552 50.352 52.037 -0.221 0.000 0.804 323 A CB 0.267 19.225 19.000 -0.070 0.000 1.135 323 A HN 0.215 nan 8.150 nan 0.000 0.483 324 P HA 0.042 nan 4.420 nan 0.000 0.267 324 P C -0.137 176.986 177.300 -0.295 0.000 1.205 324 P CA 0.300 63.002 63.100 -0.663 0.000 0.765 324 P CB 1.131 32.100 31.700 -1.218 0.000 0.828 325 Q N 0.672 120.406 119.800 -0.110 0.000 2.373 325 Q HA 0.073 4.442 4.340 0.049 0.000 0.210 325 Q C 0.513 176.472 176.000 -0.068 0.000 0.913 325 Q CA 0.928 56.688 55.803 -0.072 0.000 0.911 325 Q CB -0.252 28.476 28.738 -0.017 0.000 1.040 325 Q HN 0.453 nan 8.270 nan 0.000 0.521 326 T N 3.718 118.234 114.554 -0.064 0.000 2.897 326 T HA 0.255 4.635 4.350 0.049 0.000 0.294 326 T C -2.510 172.141 174.700 -0.082 0.000 1.004 326 T CA -1.210 60.856 62.100 -0.057 0.000 1.106 326 T CB 1.112 69.960 68.868 -0.035 0.000 0.949 326 T HN -0.093 nan 8.240 nan 0.000 0.520 327 P HA 0.158 nan 4.420 nan 0.000 0.262 327 P C -0.653 176.611 177.300 -0.059 0.000 1.199 327 P CA 0.137 63.203 63.100 -0.057 0.000 0.763 327 P CB 0.196 31.878 31.700 -0.031 0.000 0.790 328 T N 4.357 118.862 114.554 -0.081 0.000 2.841 328 T HA 0.523 4.903 4.350 0.049 0.000 0.283 328 T C -0.764 173.908 174.700 -0.046 0.000 1.000 328 T CA -0.409 61.645 62.100 -0.077 0.000 0.977 328 T CB 0.938 69.717 68.868 -0.148 0.000 0.979 328 T HN 0.084 nan 8.240 nan 0.000 0.446 329 L N 4.243 125.454 121.223 -0.020 0.000 2.388 329 L HA 0.527 4.896 4.340 0.049 0.000 0.267 329 L C -1.535 175.348 176.870 0.021 0.000 0.995 329 L CA -0.831 54.012 54.840 0.005 0.000 0.864 329 L CB 0.637 42.708 42.059 0.020 0.000 1.216 329 L HN 0.418 nan 8.230 nan 0.000 0.430 330 L N 4.911 126.147 121.223 0.021 0.000 2.313 330 L HA 0.354 4.723 4.340 0.049 0.000 0.282 330 L C 0.113 177.047 176.870 0.106 0.000 1.092 330 L CA 0.327 55.202 54.840 0.058 0.000 0.831 330 L CB 0.704 42.788 42.059 0.041 0.000 1.159 330 L HN 0.734 nan 8.230 nan 0.000 0.442 331 c N 2.893 121.578 118.600 0.142 0.000 2.493 331 c HA 1.002 5.601 4.570 0.049 0.000 0.326 331 c C 0.450 174.636 174.090 0.160 0.000 1.200 331 c CA 0.429 56.837 56.329 0.131 0.000 1.739 331 c CB 0.641 43.219 42.510 0.113 0.000 2.300 331 c HN 0.980 nan 8.230 nan 0.000 0.500 332 G N 1.734 110.612 108.800 0.130 0.000 2.428 332 G HA2 0.565 4.555 3.960 0.049 0.000 0.305 332 G HA3 0.565 4.555 3.960 0.049 0.000 0.305 332 G C -1.541 173.422 174.900 0.105 0.000 1.260 332 G CA 0.372 45.553 45.100 0.135 0.000 0.853 332 G HN 1.217 nan 8.290 nan 0.000 0.480 333 S N -1.408 114.356 115.700 0.107 0.000 2.541 333 S HA 0.603 5.103 4.470 0.049 0.000 0.280 333 S C 0.782 175.429 174.600 0.079 0.000 1.112 333 S CA 0.378 58.630 58.200 0.087 0.000 0.925 333 S CB 1.786 65.040 63.200 0.090 0.000 1.067 333 S HN 0.795 nan 8.310 nan 0.000 0.479 334 S N 3.057 118.795 115.700 0.062 0.000 2.555 334 S HA 0.008 4.508 4.470 0.049 0.000 0.230 334 S C 1.245 175.876 174.600 0.051 0.000 0.978 334 S CA 0.788 59.018 58.200 0.051 0.000 0.934 334 S CB -0.459 62.765 63.200 0.040 0.000 0.766 334 S HN 0.799 nan 8.310 nan 0.000 0.533 335 N N 0.896 119.634 118.700 0.062 0.000 2.424 335 N HA 0.000 4.770 4.740 0.049 0.000 0.178 335 N C 0.116 175.673 175.510 0.078 0.000 1.060 335 N CA 0.049 53.139 53.050 0.065 0.000 0.901 335 N CB 0.155 38.685 38.487 0.072 0.000 0.979 335 N HN 0.150 nan 8.380 nan 0.000 0.451 336 D N 0.764 121.220 120.400 0.094 0.000 2.389 336 D HA 0.055 4.725 4.640 0.049 0.000 0.263 336 D C 0.224 176.556 176.300 0.053 0.000 1.255 336 D CA 0.040 54.109 54.000 0.116 0.000 0.914 336 D CB 0.863 41.765 40.800 0.169 0.000 1.116 336 D HN 0.243 nan 8.370 nan 0.000 0.502 337 A N 3.114 125.947 122.820 0.022 0.000 2.348 337 A HA 0.060 4.410 4.320 0.049 0.000 0.224 337 A C 1.848 179.370 177.584 -0.102 0.000 1.227 337 A CA 0.124 52.139 52.037 -0.037 0.000 0.885 337 A CB 0.351 19.326 19.000 -0.042 0.000 0.933 337 A HN 0.542 nan 8.150 nan 0.000 0.506 338 T N -0.711 113.767 114.554 -0.126 0.000 2.814 338 T HA 0.102 4.481 4.350 0.049 0.000 0.254 338 T C 0.425 174.953 174.700 -0.287 0.000 1.037 338 T CA 1.264 63.220 62.100 -0.240 0.000 1.143 338 T CB 0.050 68.713 68.868 -0.341 0.000 0.866 338 T HN 0.016 nan 8.240 nan 0.000 0.431 339 V N 3.752 123.511 119.914 -0.258 0.000 2.320 339 V HA 0.321 4.471 4.120 0.049 0.000 0.268 339 V C -2.682 173.372 176.094 -0.067 0.000 1.021 339 V CA -2.198 59.988 62.300 -0.191 0.000 0.813 339 V CB 0.972 32.688 31.823 -0.178 0.000 1.054 339 V HN 0.160 nan 8.190 nan 0.000 0.444 340 P HA -0.045 nan 4.420 nan 0.000 0.263 340 P C 0.950 178.249 177.300 -0.003 0.000 1.175 340 P CA 0.194 63.279 63.100 -0.025 0.000 0.761 340 P CB 0.670 32.348 31.700 -0.037 0.000 0.794 341 L N 4.111 125.353 121.223 0.031 0.000 2.456 341 L HA -0.126 4.244 4.340 0.049 0.000 0.224 341 L C 1.750 178.648 176.870 0.047 0.000 1.148 341 L CA 1.763 56.637 54.840 0.057 0.000 0.825 341 L CB -0.803 41.295 42.059 0.066 0.000 0.937 341 L HN 0.451 nan 8.230 nan 0.000 0.450 342 K N 0.054 120.466 120.400 0.020 0.000 2.152 342 K HA -0.218 4.131 4.320 0.049 0.000 0.206 342 K C 1.690 178.300 176.600 0.016 0.000 1.048 342 K CA 1.260 57.554 56.287 0.010 0.000 0.933 342 K CB 0.033 32.529 32.500 -0.006 0.000 0.721 342 K HN 0.433 nan 8.250 nan 0.000 0.447 343 N N 0.658 119.366 118.700 0.014 0.000 2.061 343 N HA -0.205 4.564 4.740 0.049 0.000 0.193 343 N C 1.736 177.355 175.510 0.182 0.000 1.030 343 N CA 1.591 54.662 53.050 0.035 0.000 0.856 343 N CB -0.239 38.186 38.487 -0.104 0.000 1.023 343 N HN 0.329 nan 8.380 nan 0.000 0.424 344 A N 1.414 124.368 122.820 0.224 0.000 1.902 344 A HA -0.188 4.162 4.320 0.049 0.000 0.217 344 A C 2.184 179.809 177.584 0.067 0.000 1.181 344 A CA 1.332 53.509 52.037 0.232 0.000 0.623 344 A CB -0.571 18.552 19.000 0.206 0.000 0.818 344 A HN 0.405 nan 8.150 nan 0.000 0.443 345 Q N -0.846 118.975 119.800 0.036 0.000 2.050 345 Q HA -0.129 4.241 4.340 0.049 0.000 0.202 345 Q C 2.202 178.165 176.000 -0.062 0.000 0.980 345 Q CA 1.918 57.715 55.803 -0.011 0.000 0.840 345 Q CB -0.581 28.155 28.738 -0.004 0.000 0.898 345 Q HN 0.654 nan 8.270 nan 0.000 0.424 346 T N 1.309 115.828 114.554 -0.059 0.000 2.684 346 T HA -0.184 4.195 4.350 0.049 0.000 0.267 346 T C 1.997 176.563 174.700 -0.223 0.000 1.036 346 T CA 1.306 63.343 62.100 -0.104 0.000 1.148 346 T CB -0.404 68.423 68.868 -0.069 0.000 0.863 346 T HN 0.421 nan 8.240 nan 0.000 0.436 347 A N 1.414 124.079 122.820 -0.257 0.000 1.851 347 A HA -0.071 4.279 4.320 0.049 0.000 0.216 347 A C 2.321 179.295 177.584 -1.018 0.000 1.195 347 A CA 1.483 53.110 52.037 -0.683 0.000 0.622 347 A CB -0.951 17.783 19.000 -0.443 0.000 0.831 347 A HN 0.513 nan 8.150 nan 0.000 0.444 348 I N -0.223 120.091 120.570 -0.427 0.000 2.264 348 I HA -0.332 3.868 4.170 0.049 0.000 0.248 348 I C 2.959 178.978 176.117 -0.163 0.000 1.111 348 I CA 1.087 62.292 61.300 -0.157 0.000 1.382 348 I CB -0.363 37.623 38.000 -0.024 0.000 1.060 348 I HN 0.399 nan 8.210 nan 0.000 0.418 349 A N 0.756 123.467 122.820 -0.183 0.000 1.902 349 A HA -0.238 4.112 4.320 0.049 0.000 0.217 349 A C 2.501 179.998 177.584 -0.144 0.000 1.181 349 A CA 2.332 54.293 52.037 -0.127 0.000 0.623 349 A CB -0.822 18.114 19.000 -0.107 0.000 0.818 349 A HN 0.539 nan 8.150 nan 0.000 0.443 350 S N -1.113 114.438 115.700 -0.248 0.000 2.406 350 S HA -0.061 4.439 4.470 0.049 0.000 0.228 350 S C 1.686 176.223 174.600 -0.107 0.000 1.020 350 S CA 1.127 59.211 58.200 -0.194 0.000 0.965 350 S CB -0.665 62.394 63.200 -0.235 0.000 0.798 350 S HN 0.301 nan 8.310 nan 0.000 0.488 351 F N 2.602 122.439 119.950 -0.189 0.000 2.102 351 F HA 0.013 4.570 4.527 0.049 0.000 0.298 351 F C 2.874 178.568 175.800 -0.177 0.000 1.105 351 F CA 0.861 58.703 58.000 -0.263 0.000 1.239 351 F CB -1.311 37.483 39.000 -0.343 0.000 0.991 351 F HN 0.290 nan 8.300 nan 0.000 0.474 352 Q N -0.331 119.507 119.800 0.064 0.000 2.050 352 Q HA -0.231 4.138 4.340 0.049 0.000 0.202 352 Q C 2.219 178.216 176.000 -0.005 0.000 0.980 352 Q CA 1.394 57.203 55.803 0.010 0.000 0.840 352 Q CB -0.562 28.173 28.738 -0.005 0.000 0.898 352 Q HN 0.371 nan 8.270 nan 0.000 0.424 353 Q N 1.132 120.923 119.800 -0.015 0.000 2.443 353 Q HA -0.165 4.205 4.340 0.049 0.000 0.213 353 Q C 1.046 177.042 176.000 -0.008 0.000 0.982 353 Q CA 1.220 57.012 55.803 -0.018 0.000 0.894 353 Q CB 0.108 28.827 28.738 -0.031 0.000 0.947 353 Q HN 0.220 nan 8.270 nan 0.000 0.480 354 R N -1.891 118.610 120.500 0.002 0.000 2.432 354 R HA 0.143 4.512 4.340 0.049 0.000 0.260 354 R C 0.700 176.996 176.300 -0.006 0.000 0.935 354 R CA 0.593 56.698 56.100 0.007 0.000 1.080 354 R CB 0.552 30.869 30.300 0.028 0.000 1.155 354 R HN 0.374 nan 8.270 nan 0.000 0.531 355 G N -0.036 108.756 108.800 -0.013 0.000 2.176 355 G HA2 -0.257 3.733 3.960 0.049 0.000 0.232 355 G HA3 -0.257 3.733 3.960 0.049 0.000 0.232 355 G C -0.085 174.791 174.900 -0.040 0.000 0.986 355 G CA 0.293 45.380 45.100 -0.022 0.000 0.643 355 G HN 0.306 nan 8.290 nan 0.000 0.522 356 S N 0.063 115.730 115.700 -0.056 0.000 2.437 356 S HA 0.651 5.151 4.470 0.049 0.000 0.305 356 S C 0.554 175.110 174.600 -0.073 0.000 1.109 356 S CA -0.491 57.651 58.200 -0.096 0.000 1.099 356 S CB 0.775 63.853 63.200 -0.204 0.000 1.004 356 S HN 0.217 nan 8.310 nan 0.000 0.475 357 N N 3.398 122.056 118.700 -0.070 0.000 2.282 357 N HA 0.126 4.895 4.740 0.049 0.000 0.240 357 N C 0.429 175.900 175.510 -0.065 0.000 1.182 357 N CA -0.160 52.860 53.050 -0.050 0.000 0.874 357 N CB 0.829 39.296 38.487 -0.033 0.000 1.126 357 N HN 0.612 nan 8.380 nan 0.000 0.516 358 Q N 0.005 119.740 119.800 -0.108 0.000 2.432 358 Q HA 0.140 4.509 4.340 0.049 0.000 0.205 358 Q C 0.324 176.251 176.000 -0.121 0.000 0.945 358 Q CA 0.377 56.111 55.803 -0.116 0.000 0.924 358 Q CB 0.742 29.388 28.738 -0.153 0.000 1.016 358 Q HN 0.090 nan 8.270 nan 0.000 0.503 359 V N 1.157 120.998 119.914 -0.122 0.000 2.394 359 V HA 0.627 4.777 4.120 0.049 0.000 0.282 359 V C 0.046 176.128 176.094 -0.020 0.000 1.031 359 V CA -0.657 61.593 62.300 -0.084 0.000 0.881 359 V CB 1.199 32.983 31.823 -0.066 0.000 0.982 359 V HN 0.114 nan 8.190 nan 0.000 0.451 360 A N 4.815 127.626 122.820 -0.015 0.000 2.344 360 A HA 1.005 5.354 4.320 0.049 0.000 0.307 360 A C -1.155 176.439 177.584 0.017 0.000 1.151 360 A CA -0.667 51.371 52.037 0.003 0.000 0.842 360 A CB 1.703 20.703 19.000 0.001 0.000 1.350 360 A HN 0.832 nan 8.150 nan 0.000 0.459 361 L N 0.195 121.433 121.223 0.025 0.000 2.401 361 L HA 0.821 5.191 4.340 0.049 0.000 0.266 361 L C -1.279 175.615 176.870 0.040 0.000 0.991 361 L CA -0.673 54.191 54.840 0.040 0.000 0.818 361 L CB 1.929 44.014 42.059 0.043 0.000 1.321 361 L HN 0.799 nan 8.230 nan 0.000 0.413 362 V N 3.981 123.926 119.914 0.051 0.000 2.686 362 V HA 0.572 4.721 4.120 0.049 0.000 0.306 362 V C -1.735 174.393 176.094 0.056 0.000 1.065 362 V CA -0.390 61.939 62.300 0.047 0.000 0.894 362 V CB 1.915 33.764 31.823 0.044 0.000 1.004 362 V HN 0.906 nan 8.190 nan 0.000 0.424 363 D N 3.612 124.041 120.400 0.048 0.000 2.256 363 D HA 0.406 5.076 4.640 0.049 0.000 0.240 363 D C 0.781 177.109 176.300 0.046 0.000 1.062 363 D CA 0.174 54.205 54.000 0.051 0.000 0.832 363 D CB 2.227 43.053 40.800 0.044 0.000 1.135 363 D HN 0.758 nan 8.370 nan 0.000 0.484 364 T N 0.290 114.874 114.554 0.051 0.000 3.134 364 T HA 0.377 4.756 4.350 0.049 0.000 0.260 364 T C 0.977 175.703 174.700 0.043 0.000 1.027 364 T CA -0.495 61.631 62.100 0.043 0.000 0.913 364 T CB 0.134 69.027 68.868 0.042 0.000 1.046 364 T HN 0.268 nan 8.240 nan 0.000 0.553 365 G N 1.340 110.168 108.800 0.046 0.000 2.634 365 G HA2 0.359 4.348 3.960 0.049 0.000 0.255 365 G HA3 0.359 4.348 3.960 0.049 0.000 0.255 365 G C 1.140 176.062 174.900 0.036 0.000 1.205 365 G CA 0.110 45.238 45.100 0.045 0.000 0.884 365 G HN 0.340 nan 8.290 nan 0.000 0.549 366 T N -2.835 111.741 114.554 0.036 0.000 2.904 366 T HA 0.235 4.614 4.350 0.049 0.000 0.267 366 T C 1.964 176.679 174.700 0.026 0.000 1.059 366 T CA 1.331 63.449 62.100 0.029 0.000 1.137 366 T CB -0.130 68.755 68.868 0.029 0.000 0.879 366 T HN 2.115 nan 8.240 nan 0.000 0.467 367 G N 1.437 110.254 108.800 0.028 0.000 2.232 367 G HA2 -0.205 3.784 3.960 0.049 0.000 0.226 367 G HA3 -0.205 3.784 3.960 0.049 0.000 0.226 367 G C -0.047 174.867 174.900 0.022 0.000 0.996 367 G CA -0.149 44.965 45.100 0.024 0.000 0.626 367 G HN 0.605 nan 8.290 nan 0.000 0.509 368 N N 1.256 119.970 118.700 0.023 0.000 2.439 368 N HA 0.521 5.290 4.740 0.049 0.000 0.249 368 N C 1.261 176.785 175.510 0.024 0.000 1.003 368 N CA 0.495 53.558 53.050 0.021 0.000 0.942 368 N CB 1.441 39.939 38.487 0.020 0.000 1.115 368 N HN 0.442 nan 8.380 nan 0.000 0.505 369 A N 1.966 124.799 122.820 0.021 0.000 2.194 369 A HA -0.169 4.181 4.320 0.049 0.000 0.220 369 A C 2.120 179.718 177.584 0.024 0.000 1.162 369 A CA 1.400 53.450 52.037 0.022 0.000 0.674 369 A CB -0.182 18.829 19.000 0.018 0.000 0.789 369 A HN 0.581 nan 8.150 nan 0.000 0.470 370 S N -0.588 115.125 115.700 0.022 0.000 2.481 370 S HA -0.088 4.411 4.470 0.049 0.000 0.231 370 S C 1.053 175.669 174.600 0.026 0.000 0.996 370 S CA 1.112 59.325 58.200 0.021 0.000 0.942 370 S CB -0.353 62.857 63.200 0.017 0.000 0.768 370 S HN 0.608 nan 8.310 nan 0.000 0.520 371 D N 1.183 121.602 120.400 0.032 0.000 2.349 371 D HA 0.121 4.791 4.640 0.049 0.000 0.214 371 D C -0.307 176.025 176.300 0.054 0.000 1.063 371 D CA -0.020 54.004 54.000 0.041 0.000 0.847 371 D CB -0.165 40.659 40.800 0.041 0.000 0.933 371 D HN 0.330 nan 8.370 nan 0.000 0.513 372 N N 1.259 119.987 118.700 0.047 0.000 2.454 372 N HA 0.097 4.867 4.740 0.049 0.000 0.260 372 N C -0.234 175.314 175.510 0.064 0.000 1.218 372 N CA 0.491 53.571 53.050 0.051 0.000 0.904 372 N CB 0.973 39.481 38.487 0.035 0.000 1.065 372 N HN -0.091 nan 8.380 nan 0.000 0.462 373 S N -0.010 115.739 115.700 0.081 0.000 2.586 373 S HA 0.511 5.010 4.470 0.049 0.000 0.277 373 S C 0.274 174.931 174.600 0.096 0.000 1.131 373 S CA -0.183 58.084 58.200 0.111 0.000 0.848 373 S CB 0.323 63.636 63.200 0.188 0.000 1.091 373 S HN 0.466 nan 8.310 nan 0.000 0.453 374 A N 1.945 124.767 122.820 0.004 0.000 2.015 374 A HA 0.164 4.514 4.320 0.049 0.000 0.219 374 A C 1.329 178.919 177.584 0.010 0.000 1.163 374 A CA 1.321 53.255 52.037 -0.172 0.000 0.646 374 A CB -0.860 17.729 19.000 -0.685 0.000 0.806 374 A HN 0.777 nan 8.150 nan 0.000 0.448 375 F N -0.004 120.022 119.950 0.126 0.000 2.502 375 F HA 0.034 4.591 4.527 0.050 0.000 0.298 375 F C 2.506 178.423 175.800 0.194 0.000 1.111 375 F CA 0.635 58.778 58.000 0.237 0.000 1.445 375 F CB -0.173 38.926 39.000 0.165 0.000 1.081 375 F HN 0.255 nan 8.300 nan 0.000 0.558 376 A N -1.035 121.966 122.820 0.301 0.000 2.121 376 A HA -0.215 4.135 4.320 0.049 0.000 0.218 376 A C 1.867 179.587 177.584 0.227 0.000 1.154 376 A CA 1.413 53.580 52.037 0.218 0.000 0.679 376 A CB -1.029 18.068 19.000 0.161 0.000 0.795 376 A HN 0.463 nan 8.150 nan 0.000 0.458 377 H N -0.262 118.910 119.070 0.169 0.000 2.319 377 H HA -0.119 4.467 4.556 0.050 0.000 0.299 377 H C 1.674 177.159 175.328 0.262 0.000 1.092 377 H CA 2.412 58.578 56.048 0.197 0.000 1.302 377 H CB -0.181 29.685 29.762 0.174 0.000 1.373 377 H HN 0.387 nan 8.280 nan 0.000 0.497 378 M N -0.269 119.447 119.600 0.194 0.000 2.446 378 M HA -0.037 4.472 4.480 0.049 0.000 0.263 378 M C 1.962 178.240 176.300 -0.036 0.000 1.066 378 M CA 0.927 56.278 55.300 0.086 0.000 1.087 378 M CB -0.137 32.534 32.600 0.119 0.000 1.406 378 M HN 0.263 nan 8.290 nan 0.000 0.459 379 L N -0.897 120.339 121.223 0.022 0.000 2.313 379 L HA -0.068 4.302 4.340 0.049 0.000 0.214 379 L C 2.374 179.215 176.870 -0.049 0.000 1.119 379 L CA 1.303 56.140 54.840 -0.005 0.000 0.809 379 L CB -1.079 41.007 42.059 0.046 0.000 0.933 379 L HN 0.448 nan 8.230 nan 0.000 0.449 380 T N -2.843 111.682 114.554 -0.048 0.000 2.995 380 T HA -0.166 4.214 4.350 0.049 0.000 0.269 380 T C 1.767 176.392 174.700 -0.124 0.000 1.091 380 T CA 0.709 62.791 62.100 -0.031 0.000 1.128 380 T CB -0.010 68.894 68.868 0.059 0.000 0.891 380 T HN 0.226 nan 8.240 nan 0.000 0.492 381 K N 1.373 121.530 120.400 -0.406 0.000 1.971 381 K HA -0.247 4.103 4.320 0.049 0.000 0.221 381 K C 2.438 178.904 176.600 -0.222 0.000 1.050 381 K CA 2.115 58.044 56.287 -0.597 0.000 0.967 381 K CB -0.347 31.534 32.500 -1.033 0.000 0.733 381 K HN 0.528 nan 8.250 nan 0.000 0.445 382 E N -0.225 119.859 120.200 -0.194 0.000 2.106 382 E HA -0.120 4.260 4.350 0.049 0.000 0.192 382 E C 1.948 178.506 176.600 -0.069 0.000 0.984 382 E CA 1.250 57.578 56.400 -0.119 0.000 0.806 382 E CB 0.069 29.704 29.700 -0.108 0.000 0.750 382 E HN 0.290 nan 8.360 nan 0.000 0.458 383 S N -0.158 115.509 115.700 -0.055 0.000 2.359 383 S HA -0.199 4.300 4.470 0.049 0.000 0.224 383 S C 2.046 176.644 174.600 -0.002 0.000 1.035 383 S CA 1.208 59.396 58.200 -0.021 0.000 1.018 383 S CB -0.372 62.824 63.200 -0.007 0.000 0.876 383 S HN 0.470 nan 8.310 nan 0.000 0.448 384 c N 0.912 119.518 118.600 0.010 0.000 2.450 384 c HA 0.160 4.759 4.570 0.049 0.000 0.279 384 c C 2.401 176.520 174.090 0.048 0.000 1.335 384 c CA -0.051 56.306 56.329 0.046 0.000 1.749 384 c CB -1.295 41.267 42.510 0.087 0.000 1.963 384 c HN 0.551 nan 8.230 nan 0.000 0.501 385 I N 0.120 120.707 120.570 0.028 0.000 2.226 385 I HA -0.179 4.020 4.170 0.049 0.000 0.245 385 I C 2.422 178.524 176.117 -0.026 0.000 1.100 385 I CA 1.443 62.748 61.300 0.007 0.000 1.374 385 I CB -0.373 37.589 38.000 -0.063 0.000 1.057 385 I HN 0.131 nan 8.210 nan 0.000 0.413 386 V N 0.230 120.128 119.914 -0.028 0.000 2.295 386 V HA -0.240 3.910 4.120 0.049 0.000 0.246 386 V C 2.396 178.488 176.094 -0.003 0.000 1.049 386 V CA 1.542 63.829 62.300 -0.022 0.000 1.024 386 V CB -0.337 31.474 31.823 -0.019 0.000 0.648 386 V HN 0.213 nan 8.190 nan 0.000 0.447 387 V N -0.565 119.354 119.914 0.009 0.000 2.295 387 V HA -0.231 3.918 4.120 0.049 0.000 0.246 387 V C 2.436 178.544 176.094 0.024 0.000 1.049 387 V CA 2.007 64.319 62.300 0.020 0.000 1.024 387 V CB -0.365 31.474 31.823 0.027 0.000 0.648 387 V HN 0.387 nan 8.190 nan 0.000 0.447 388 V N -0.115 119.816 119.914 0.028 0.000 2.407 388 V HA -0.272 3.877 4.120 0.049 0.000 0.248 388 V C 2.622 178.724 176.094 0.013 0.000 1.055 388 V CA 2.456 64.775 62.300 0.032 0.000 1.049 388 V CB -0.683 31.172 31.823 0.054 0.000 0.662 388 V HN 0.515 nan 8.190 nan 0.000 0.455 389 R N -0.100 120.390 120.500 -0.016 0.000 2.070 389 R HA -0.178 4.192 4.340 0.049 0.000 0.233 389 R C 2.036 178.355 176.300 0.031 0.000 1.137 389 R CA 2.207 58.282 56.100 -0.041 0.000 0.945 389 R CB -0.374 29.875 30.300 -0.086 0.000 0.845 389 R HN 0.505 nan 8.270 nan 0.000 0.430 390 D N 0.316 120.734 120.400 0.030 0.000 2.097 390 D HA -0.151 4.519 4.640 0.049 0.000 0.197 390 D C 1.981 178.307 176.300 0.043 0.000 0.984 390 D CA 1.302 55.328 54.000 0.043 0.000 0.826 390 D CB -0.205 40.614 40.800 0.031 0.000 0.973 390 D HN 0.409 nan 8.370 nan 0.000 0.460 391 Q N -0.827 118.995 119.800 0.035 0.000 2.269 391 Q HA 0.046 4.416 4.340 0.049 0.000 0.201 391 Q C 1.558 177.579 176.000 0.036 0.000 0.946 391 Q CA 0.503 56.326 55.803 0.033 0.000 0.877 391 Q CB 0.497 29.252 28.738 0.029 0.000 0.963 391 Q HN 0.166 nan 8.270 nan 0.000 0.472 392 L N -1.642 119.606 121.223 0.041 0.000 2.691 392 L HA 0.118 4.488 4.340 0.049 0.000 0.185 392 L C 1.514 178.425 176.870 0.067 0.000 1.081 392 L CA 0.667 55.533 54.840 0.044 0.000 0.865 392 L CB -0.330 41.749 42.059 0.033 0.000 1.370 392 L HN 0.035 nan 8.230 nan 0.000 0.488 393 L N 0.462 121.732 121.223 0.077 0.000 1.990 393 L HA -0.252 4.117 4.340 0.049 0.000 0.213 393 L C 2.228 179.237 176.870 0.230 0.000 1.072 393 L CA 2.163 57.090 54.840 0.145 0.000 0.755 393 L CB -0.968 41.127 42.059 0.059 0.000 0.889 393 L HN 0.441 nan 8.230 nan 0.000 0.432 394 D N 0.117 120.647 120.400 0.218 0.000 2.149 394 D HA -0.196 4.473 4.640 0.049 0.000 0.198 394 D C 2.129 178.497 176.300 0.113 0.000 0.990 394 D CA 1.270 55.388 54.000 0.196 0.000 0.839 394 D CB 0.142 41.030 40.800 0.146 0.000 0.948 394 D HN 0.052 nan 8.370 nan 0.000 0.460 395 K N -0.227 120.225 120.400 0.088 0.000 2.148 395 K HA -0.058 4.291 4.320 0.049 0.000 0.204 395 K C 1.934 178.566 176.600 0.054 0.000 1.050 395 K CA 0.817 57.139 56.287 0.058 0.000 0.942 395 K CB -0.130 32.397 32.500 0.045 0.000 0.724 395 K HN 0.367 nan 8.250 nan 0.000 0.446 396 Q N 0.710 120.550 119.800 0.067 0.000 2.392 396 Q HA 0.020 4.389 4.340 0.049 0.000 0.203 396 Q C 0.890 176.923 176.000 0.055 0.000 0.917 396 Q CA 0.208 56.042 55.803 0.052 0.000 0.939 396 Q CB 0.262 29.026 28.738 0.043 0.000 1.063 396 Q HN 0.425 nan 8.270 nan 0.000 0.516 397 R N 0.000 120.541 120.500 0.068 0.000 2.786 397 R HA 0.000 4.370 4.340 0.049 0.000 0.208 397 R CA 0.000 56.122 56.100 0.037 0.000 0.921 397 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535