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 2wre_1_B DATA FIRST_RESID 5 DATA SEQUENCE DQIcIGYHAN NSTEKVDTIL ERNVTVTHAK DILEKTHNGK LcKLNGIPPL DATA SEQUENCE ELGDcSIAGW LLGNPEcDRL LSVPEWSYIM EKENPRDGLc YPGSFNDYEE DATA SEQUENCE LKHLLSSVKH FEKVKILPKD RWTQHTTTGG SQAcAVSGNP SFFRNMVWLT DATA SEQUENCE KKGSNYPVAK GSYNNTSGEQ MLIIWGVHHP IDEKEQRTLY QNVGTYVSVG DATA SEQUENCE TSTLNKRSTP EIATRPKVNG LGSRMEFSWT LLDMWDTINF ESTGNLIAPE DATA SEQUENCE YGFKISKRGS SGIMKTEGTL ENcETKcQTP LGAINTTLPF HNVHPLTIGE DATA SEQUENCE cPKYVKSEKL VLATGLRNVP QXXXXGLFGA IAGFIEGGWQ GMVDGWYGYH DATA SEQUENCE HSNDQGSGYA ADKESTQKAF DGITNKVNSV IEKMNTQFEA VGKEFSNLER DATA SEQUENCE RLENLNKKME DGFLDVWTYN AELLVLMENE RTLDFHDSNV KNLYDKVRMQ DATA SEQUENCE LRDNVKELGN GcFEFYHKcD DEcMNSVKNG TYDYPKYEEE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.328 176.300 0.046 0.000 2.045 5 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 5 D CB 0.000 40.698 40.800 -0.169 0.000 0.688 6 Q N 0.216 120.064 119.800 0.080 0.000 2.687 6 Q HA 0.774 5.112 4.340 -0.004 0.000 0.295 6 Q C -1.665 174.526 176.000 0.318 0.000 0.920 6 Q CA -0.972 54.996 55.803 0.276 0.000 0.766 6 Q CB 2.383 31.227 28.738 0.176 0.000 1.467 6 Q HN 0.428 nan 8.270 nan 0.000 0.415 7 I N 0.622 121.464 120.570 0.453 0.000 2.569 7 I HA 0.624 4.791 4.170 -0.004 0.000 0.290 7 I C -1.587 174.839 176.117 0.515 0.000 1.088 7 I CA -0.725 60.850 61.300 0.457 0.000 1.047 7 I CB 1.682 39.966 38.000 0.473 0.000 1.237 7 I HN 0.930 nan 8.210 nan 0.000 0.421 8 c N 7.261 126.171 118.600 0.517 0.000 2.379 8 c HA 0.609 5.176 4.570 -0.004 0.000 0.323 8 c C -0.209 174.327 174.090 0.744 0.000 1.262 8 c CA -0.518 56.153 56.329 0.571 0.000 1.581 8 c CB 1.017 43.827 42.510 0.500 0.000 2.221 8 c HN 0.472 nan 8.230 nan 0.000 0.497 9 I N 2.919 123.857 120.570 0.613 0.000 2.428 9 I HA 0.747 4.915 4.170 -0.004 0.000 0.296 9 I C 0.779 176.882 176.117 -0.022 0.000 0.985 9 I CA 0.857 62.405 61.300 0.414 0.000 1.260 9 I CB 1.185 39.450 38.000 0.442 0.000 1.389 9 I HN 0.860 nan 8.210 nan 0.000 0.484 10 G N 4.269 112.742 108.800 -0.545 0.000 2.608 10 G HA2 0.593 4.551 3.960 -0.004 0.000 0.291 10 G HA3 0.593 4.551 3.960 -0.004 0.000 0.291 10 G C -1.876 172.528 174.900 -0.827 0.000 1.425 10 G CA -0.595 43.659 45.100 -1.411 0.000 0.787 10 G HN 0.459 nan 8.290 nan 0.000 0.484 11 Y N -1.614 118.254 120.300 -0.721 0.000 2.662 11 Y HA 0.826 5.374 4.550 -0.004 0.000 0.335 11 Y C -0.062 175.762 175.900 -0.127 0.000 1.066 11 Y CA -1.578 56.380 58.100 -0.237 0.000 1.116 11 Y CB 0.902 39.285 38.460 -0.127 0.000 1.308 11 Y HN 0.789 nan 8.280 nan 0.000 0.502 12 H N 0.833 120.010 119.070 0.179 0.000 2.562 12 H HA 0.750 5.303 4.556 -0.004 0.000 0.352 12 H C -1.171 174.235 175.328 0.130 0.000 1.125 12 H CA 0.040 56.176 56.048 0.147 0.000 1.379 12 H CB 1.001 30.901 29.762 0.230 0.000 1.464 12 H HN 1.019 nan 8.280 nan 0.000 0.563 13 A N 4.230 126.613 122.820 -0.729 0.000 2.515 13 A HA 0.534 4.852 4.320 -0.004 0.000 0.298 13 A C -1.215 175.965 177.584 -0.673 0.000 1.059 13 A CA -0.631 51.088 52.037 -0.529 0.000 0.698 13 A CB 1.370 20.235 19.000 -0.225 0.000 1.289 13 A HN 1.007 nan 8.150 nan 0.000 0.404 14 N N -0.156 118.343 118.700 -0.334 0.000 2.972 14 N HA 0.226 4.963 4.740 -0.004 0.000 0.262 14 N C -0.484 174.973 175.510 -0.088 0.000 1.478 14 N CA -0.479 52.477 53.050 -0.156 0.000 0.841 14 N CB 0.307 38.800 38.487 0.009 0.000 1.512 14 N HN 0.416 nan 8.380 nan 0.000 0.548 15 N N -1.033 117.640 118.700 -0.045 0.000 2.523 15 N HA -0.016 4.721 4.740 -0.004 0.000 0.208 15 N C -0.600 174.889 175.510 -0.035 0.000 1.313 15 N CA -0.098 52.931 53.050 -0.035 0.000 0.853 15 N CB -0.499 37.978 38.487 -0.017 0.000 1.090 15 N HN 0.459 nan 8.380 nan 0.000 0.463 16 S N -0.198 115.470 115.700 -0.054 0.000 2.565 16 S HA 0.319 4.787 4.470 -0.004 0.000 0.274 16 S C 0.728 175.303 174.600 -0.042 0.000 1.309 16 S CA -0.358 57.810 58.200 -0.054 0.000 1.043 16 S CB 0.511 63.655 63.200 -0.094 0.000 0.939 16 S HN 0.487 nan 8.310 nan 0.000 0.504 17 T N 0.796 115.333 114.554 -0.028 0.000 3.288 17 T HA 0.369 4.717 4.350 -0.004 0.000 0.293 17 T C 0.020 174.711 174.700 -0.016 0.000 1.008 17 T CA -0.479 61.608 62.100 -0.021 0.000 0.929 17 T CB -0.144 68.715 68.868 -0.015 0.000 1.152 17 T HN 0.609 nan 8.240 nan 0.000 0.517 18 E N 2.011 122.201 120.200 -0.016 0.000 2.338 18 E HA 0.290 4.638 4.350 -0.004 0.000 0.272 18 E C -0.387 176.208 176.600 -0.007 0.000 1.029 18 E CA -0.488 55.909 56.400 -0.005 0.000 0.872 18 E CB 0.506 30.209 29.700 0.005 0.000 1.015 18 E HN 0.127 nan 8.360 nan 0.000 0.417 19 K N 2.551 122.949 120.400 -0.003 0.000 2.221 19 K HA 0.391 4.709 4.320 -0.004 0.000 0.258 19 K C -0.591 176.008 176.600 -0.002 0.000 0.944 19 K CA -0.734 55.549 56.287 -0.006 0.000 0.823 19 K CB 1.718 34.213 32.500 -0.008 0.000 1.113 19 K HN 0.402 nan 8.250 nan 0.000 0.431 20 V N -1.534 118.378 119.914 -0.004 0.000 3.074 20 V HA 0.593 4.710 4.120 -0.004 0.000 0.314 20 V C -0.559 175.529 176.094 -0.009 0.000 1.117 20 V CA -0.965 61.334 62.300 -0.002 0.000 1.014 20 V CB 2.213 34.038 31.823 0.004 0.000 1.057 20 V HN 0.544 nan 8.190 nan 0.000 0.438 21 D N 1.183 121.576 120.400 -0.011 0.000 2.326 21 D HA 0.773 5.411 4.640 -0.004 0.000 0.248 21 D C 0.060 176.350 176.300 -0.016 0.000 1.001 21 D CA 0.124 54.115 54.000 -0.016 0.000 0.961 21 D CB 2.137 42.924 40.800 -0.022 0.000 1.183 21 D HN 1.110 nan 8.370 nan 0.000 0.502 22 T N -2.832 111.711 114.554 -0.019 0.000 2.778 22 T HA 0.298 4.645 4.350 -0.004 0.000 0.293 22 T C 1.151 175.836 174.700 -0.025 0.000 1.144 22 T CA -0.675 61.414 62.100 -0.019 0.000 1.010 22 T CB 0.729 69.589 68.868 -0.013 0.000 1.325 22 T HN 0.060 nan 8.240 nan 0.000 0.515 23 I N 0.583 121.137 120.570 -0.027 0.000 2.264 23 I HA -0.075 4.092 4.170 -0.004 0.000 0.248 23 I C 2.148 178.250 176.117 -0.024 0.000 1.111 23 I CA 1.598 62.880 61.300 -0.030 0.000 1.382 23 I CB -1.105 36.877 38.000 -0.029 0.000 1.060 23 I HN 0.614 nan 8.210 nan 0.000 0.418 24 L N -0.965 120.245 121.223 -0.021 0.000 2.298 24 L HA 0.092 4.430 4.340 -0.004 0.000 0.209 24 L C 0.691 177.550 176.870 -0.019 0.000 1.084 24 L CA 0.342 55.171 54.840 -0.019 0.000 0.816 24 L CB -0.199 41.848 42.059 -0.019 0.000 0.967 24 L HN 0.155 nan 8.230 nan 0.000 0.460 25 E N 0.376 120.565 120.200 -0.019 0.000 2.355 25 E HA 0.610 4.958 4.350 -0.004 0.000 0.261 25 E C -0.817 175.772 176.600 -0.018 0.000 0.943 25 E CA -0.894 55.495 56.400 -0.018 0.000 0.806 25 E CB 1.717 31.406 29.700 -0.019 0.000 1.286 25 E HN 0.065 nan 8.360 nan 0.000 0.424 26 R N 0.188 120.678 120.500 -0.017 0.000 2.799 26 R HA 0.437 4.775 4.340 -0.004 0.000 0.270 26 R C -0.861 175.430 176.300 -0.015 0.000 1.010 26 R CA -1.221 54.870 56.100 -0.016 0.000 0.916 26 R CB 0.475 30.765 30.300 -0.016 0.000 1.228 26 R HN 0.433 nan 8.270 nan 0.000 0.469 27 N N -0.375 118.317 118.700 -0.014 0.000 2.667 27 N HA -0.128 4.610 4.740 -0.004 0.000 0.263 27 N C -1.119 174.382 175.510 -0.016 0.000 1.038 27 N CA 0.567 53.609 53.050 -0.013 0.000 0.749 27 N CB -0.924 37.555 38.487 -0.012 0.000 0.892 27 N HN 0.418 nan 8.380 nan 0.000 0.546 28 V N 1.032 120.936 119.914 -0.016 0.000 2.277 28 V HA 0.190 4.307 4.120 -0.004 0.000 0.269 28 V C 0.620 176.700 176.094 -0.023 0.000 1.036 28 V CA -0.697 61.590 62.300 -0.021 0.000 0.821 28 V CB 1.295 33.105 31.823 -0.022 0.000 1.052 28 V HN 0.319 nan 8.190 nan 0.000 0.462 29 T N 5.067 119.606 114.554 -0.025 0.000 2.871 29 T HA 0.314 4.662 4.350 -0.004 0.000 0.296 29 T C 0.160 174.837 174.700 -0.039 0.000 0.998 29 T CA 0.049 62.132 62.100 -0.029 0.000 1.162 29 T CB 0.635 69.484 68.868 -0.031 0.000 0.947 29 T HN 0.684 nan 8.240 nan 0.000 0.536 30 V N 0.508 120.399 119.914 -0.039 0.000 3.074 30 V HA 0.659 4.776 4.120 -0.004 0.000 0.314 30 V C 1.174 177.227 176.094 -0.069 0.000 1.117 30 V CA -0.611 61.660 62.300 -0.049 0.000 1.014 30 V CB 1.411 33.220 31.823 -0.023 0.000 1.057 30 V HN 0.829 nan 8.190 nan 0.000 0.438 31 T N -1.502 113.001 114.554 -0.086 0.000 2.985 31 T HA 0.170 4.518 4.350 -0.004 0.000 0.266 31 T C 0.484 174.878 174.700 -0.510 0.000 1.076 31 T CA 1.380 63.342 62.100 -0.231 0.000 1.135 31 T CB -0.524 68.289 68.868 -0.093 0.000 0.890 31 T HN 0.912 nan 8.240 nan 0.000 0.480 32 H N -0.159 118.978 119.070 0.112 0.000 3.016 32 H HA 0.772 5.326 4.556 -0.004 0.000 0.362 32 H C -0.880 174.507 175.328 0.098 0.000 1.233 32 H CA -0.574 55.555 56.048 0.135 0.000 1.124 32 H CB 1.979 31.880 29.762 0.231 0.000 1.850 32 H HN 0.436 nan 8.280 nan 0.000 0.549 33 A N 1.347 124.297 122.820 0.217 0.000 2.594 33 A HA 0.586 4.904 4.320 -0.004 0.000 0.296 33 A C -1.708 175.944 177.584 0.113 0.000 1.056 33 A CA -0.800 51.318 52.037 0.135 0.000 0.693 33 A CB 1.818 20.868 19.000 0.083 0.000 1.278 33 A HN 0.318 nan 8.150 nan 0.000 0.408 34 K N 1.541 121.993 120.400 0.087 0.000 2.323 34 K HA 0.368 4.686 4.320 -0.004 0.000 0.259 34 K C -1.571 175.062 176.600 0.055 0.000 0.947 34 K CA -0.379 55.948 56.287 0.067 0.000 0.819 34 K CB 1.721 34.255 32.500 0.055 0.000 1.109 34 K HN 0.860 nan 8.250 nan 0.000 0.429 35 D N 3.831 124.261 120.400 0.050 0.000 2.264 35 D HA 0.121 4.759 4.640 -0.004 0.000 0.250 35 D C 0.832 177.163 176.300 0.052 0.000 1.113 35 D CA -0.368 53.661 54.000 0.048 0.000 0.871 35 D CB 0.761 41.586 40.800 0.042 0.000 1.167 35 D HN 0.585 nan 8.370 nan 0.000 0.447 36 I N 1.446 122.057 120.570 0.068 0.000 3.889 36 I HA 0.314 4.481 4.170 -0.004 0.000 0.332 36 I C -0.647 175.540 176.117 0.118 0.000 1.493 36 I CA -0.546 60.803 61.300 0.081 0.000 1.158 36 I CB 0.206 38.263 38.000 0.096 0.000 1.117 36 I HN 0.041 nan 8.210 nan 0.000 0.411 37 L N 1.855 123.138 121.223 0.100 0.000 2.296 37 L HA 0.531 4.869 4.340 -0.004 0.000 0.286 37 L C -0.053 176.876 176.870 0.097 0.000 1.023 37 L CA -0.168 54.741 54.840 0.114 0.000 0.812 37 L CB 1.311 43.413 42.059 0.072 0.000 1.223 37 L HN 0.104 nan 8.230 nan 0.000 0.421 38 E N 4.121 124.396 120.200 0.125 0.000 2.289 38 E HA 0.270 4.618 4.350 -0.004 0.000 0.278 38 E C -0.455 176.238 176.600 0.154 0.000 1.032 38 E CA 0.234 56.707 56.400 0.121 0.000 0.854 38 E CB 0.558 30.327 29.700 0.116 0.000 1.046 38 E HN 0.587 nan 8.360 nan 0.000 0.409 39 K N 1.294 121.768 120.400 0.122 0.000 2.625 39 K HA 0.229 4.547 4.320 -0.004 0.000 0.190 39 K C -0.777 175.907 176.600 0.139 0.000 1.174 39 K CA -0.460 55.910 56.287 0.138 0.000 1.103 39 K CB 0.512 33.069 32.500 0.095 0.000 0.900 39 K HN 0.305 nan 8.250 nan 0.000 0.540 40 T N 1.271 115.894 114.554 0.115 0.000 2.840 40 T HA 0.347 4.694 4.350 -0.004 0.000 0.287 40 T C -0.530 174.222 174.700 0.086 0.000 0.991 40 T CA -0.791 61.343 62.100 0.058 0.000 0.964 40 T CB 0.874 69.740 68.868 -0.003 0.000 0.954 40 T HN 0.397 nan 8.240 nan 0.000 0.438 41 H N 1.550 120.634 119.070 0.022 0.000 2.889 41 H HA 0.699 5.253 4.556 -0.004 0.000 0.279 41 H C 0.570 175.897 175.328 -0.001 0.000 1.553 41 H CA -0.949 55.100 56.048 0.003 0.000 1.593 41 H CB 0.497 30.261 29.762 0.003 0.000 1.718 41 H HN 0.479 nan 8.280 nan 0.000 0.901 42 N N -2.025 116.713 118.700 0.063 0.000 2.241 42 N HA 0.165 4.902 4.740 -0.004 0.000 0.238 42 N C 0.915 176.468 175.510 0.071 0.000 1.244 42 N CA -0.031 53.009 53.050 -0.017 0.000 0.880 42 N CB 0.843 39.329 38.487 -0.001 0.000 1.179 42 N HN 1.089 nan 8.380 nan 0.000 0.513 43 G N 0.103 109.107 108.800 0.341 0.000 2.180 43 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.263 43 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.263 43 G C -0.369 174.603 174.900 0.121 0.000 0.989 43 G CA 0.836 46.117 45.100 0.303 0.000 0.692 43 G HN 0.521 nan 8.290 nan 0.000 0.526 44 K N -0.465 119.988 120.400 0.088 0.000 2.259 44 K HA 0.700 5.018 4.320 -0.004 0.000 0.252 44 K C 0.115 176.733 176.600 0.029 0.000 0.936 44 K CA -0.910 55.402 56.287 0.041 0.000 0.810 44 K CB 1.881 34.398 32.500 0.029 0.000 1.143 44 K HN 0.112 nan 8.250 nan 0.000 0.427 45 L N 2.559 123.796 121.223 0.024 0.000 2.307 45 L HA 0.535 4.873 4.340 -0.004 0.000 0.282 45 L C -0.462 176.445 176.870 0.061 0.000 1.051 45 L CA -0.815 54.053 54.840 0.046 0.000 0.804 45 L CB 0.998 43.084 42.059 0.045 0.000 1.197 45 L HN 0.735 nan 8.230 nan 0.000 0.431 46 c N 0.477 119.141 118.600 0.108 0.000 3.236 46 c HA 0.423 4.991 4.570 -0.004 0.000 0.312 46 c C -0.240 173.944 174.090 0.157 0.000 1.374 46 c CA -1.638 54.745 56.329 0.091 0.000 1.455 46 c CB 1.843 44.384 42.510 0.051 0.000 1.834 46 c HN 0.730 nan 8.230 nan 0.000 0.460 47 K N 0.415 120.878 120.400 0.105 0.000 2.440 47 K HA 0.309 4.626 4.320 -0.004 0.000 0.270 47 K C -0.981 175.709 176.600 0.151 0.000 0.980 47 K CA -0.152 56.211 56.287 0.126 0.000 0.953 47 K CB 0.221 32.765 32.500 0.073 0.000 0.925 47 K HN 0.430 nan 8.250 nan 0.000 0.497 48 L N 2.934 124.273 121.223 0.194 0.000 2.318 48 L HA 0.185 4.522 4.340 -0.004 0.000 0.277 48 L C -0.732 176.213 176.870 0.125 0.000 1.008 48 L CA 0.274 55.203 54.840 0.148 0.000 0.846 48 L CB -0.002 42.172 42.059 0.192 0.000 1.220 48 L HN 0.797 nan 8.230 nan 0.000 0.423 49 N N 3.424 122.172 118.700 0.080 0.000 2.782 49 N HA -0.185 4.553 4.740 -0.004 0.000 0.251 49 N C 0.797 176.340 175.510 0.054 0.000 1.101 49 N CA 0.758 53.847 53.050 0.064 0.000 0.764 49 N CB -1.162 37.373 38.487 0.080 0.000 1.122 49 N HN 1.112 nan 8.380 nan 0.000 0.561 50 G N -0.981 107.853 108.800 0.056 0.000 2.159 50 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.227 50 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.227 50 G C -0.096 174.837 174.900 0.054 0.000 0.986 50 G CA 0.190 45.317 45.100 0.046 0.000 0.651 50 G HN 0.413 nan 8.290 nan 0.000 0.523 51 I N 2.205 122.821 120.570 0.076 0.000 2.466 51 I HA 0.337 4.505 4.170 -0.004 0.000 0.289 51 I C -2.135 174.044 176.117 0.102 0.000 1.026 51 I CA -2.462 58.887 61.300 0.083 0.000 1.078 51 I CB 2.499 40.547 38.000 0.081 0.000 1.249 51 I HN -0.129 nan 8.210 nan 0.000 0.429 52 P HA 0.228 nan 4.420 nan 0.000 0.272 52 P C -2.708 174.555 177.300 -0.061 0.000 1.230 52 P CA -1.257 61.847 63.100 0.007 0.000 0.788 52 P CB 0.010 31.705 31.700 -0.009 0.000 0.949 53 P HA 0.233 nan 4.420 nan 0.000 0.289 53 P C -0.635 176.389 177.300 -0.459 0.000 1.299 53 P CA -0.368 62.322 63.100 -0.683 0.000 0.766 53 P CB 0.287 31.218 31.700 -1.283 0.000 1.226 54 L N 0.182 121.006 121.223 -0.664 0.000 2.262 54 L HA 0.304 4.641 4.340 -0.004 0.000 0.288 54 L C -0.161 176.291 176.870 -0.696 0.000 1.035 54 L CA -0.003 54.319 54.840 -0.864 0.000 0.820 54 L CB -0.096 40.987 42.059 -1.627 0.000 1.204 54 L HN 0.203 nan 8.230 nan 0.000 0.424 55 E N 5.057 124.931 120.200 -0.542 0.000 2.152 55 E HA 0.179 4.526 4.350 -0.004 0.000 0.285 55 E C 0.317 176.638 176.600 -0.464 0.000 1.043 55 E CA -0.069 56.076 56.400 -0.425 0.000 0.839 55 E CB 1.059 30.581 29.700 -0.296 0.000 1.069 55 E HN 0.750 nan 8.360 nan 0.000 0.399 56 L N 2.661 123.623 121.223 -0.435 0.000 2.556 56 L HA 0.198 4.536 4.340 -0.004 0.000 0.226 56 L C 1.393 178.103 176.870 -0.267 0.000 1.089 56 L CA 0.306 54.890 54.840 -0.426 0.000 0.864 56 L CB -0.190 41.599 42.059 -0.451 0.000 1.067 56 L HN 0.856 nan 8.230 nan 0.000 0.477 57 G N 2.301 110.971 108.800 -0.216 0.000 2.591 57 G HA2 -0.417 3.540 3.960 -0.004 0.000 0.298 57 G HA3 -0.417 3.540 3.960 -0.004 0.000 0.298 57 G C 0.141 174.966 174.900 -0.125 0.000 1.195 57 G CA 0.597 45.608 45.100 -0.147 0.000 0.989 57 G HN 0.528 nan 8.290 nan 0.000 0.551 58 D N 0.168 120.511 120.400 -0.096 0.000 2.561 58 D HA 0.411 5.049 4.640 -0.004 0.000 0.232 58 D C 0.337 176.598 176.300 -0.064 0.000 1.198 58 D CA -0.145 53.813 54.000 -0.071 0.000 0.826 58 D CB -0.331 40.440 40.800 -0.048 0.000 0.992 58 D HN 0.500 nan 8.370 nan 0.000 0.490 59 c N 1.121 119.665 118.600 -0.093 0.000 2.358 59 c HA 0.682 5.250 4.570 -0.004 0.000 0.342 59 c C 0.718 174.759 174.090 -0.082 0.000 1.234 59 c CA -0.564 55.721 56.329 -0.073 0.000 1.969 59 c CB 0.638 43.095 42.510 -0.088 0.000 2.346 59 c HN 0.539 nan 8.230 nan 0.000 0.525 60 S N 3.896 119.580 115.700 -0.027 0.000 2.652 60 S HA 0.429 4.897 4.470 -0.004 0.000 0.270 60 S C 1.125 175.736 174.600 0.019 0.000 1.243 60 S CA -0.612 57.586 58.200 -0.005 0.000 0.999 60 S CB 0.496 63.715 63.200 0.032 0.000 0.973 60 S HN 0.635 nan 8.310 nan 0.000 0.544 61 I N 0.982 121.571 120.570 0.031 0.000 2.286 61 I HA -0.180 3.988 4.170 -0.004 0.000 0.248 61 I C 2.806 178.962 176.117 0.065 0.000 1.115 61 I CA 1.572 62.894 61.300 0.037 0.000 1.392 61 I CB -1.241 36.700 38.000 -0.099 0.000 1.065 61 I HN 0.849 nan 8.210 nan 0.000 0.418 62 A N 1.334 124.169 122.820 0.024 0.000 1.873 62 A HA -0.092 4.225 4.320 -0.004 0.000 0.215 62 A C 2.483 180.030 177.584 -0.061 0.000 1.186 62 A CA 1.822 53.759 52.037 -0.166 0.000 0.616 62 A CB -1.359 17.393 19.000 -0.412 0.000 0.823 62 A HN 0.435 nan 8.150 nan 0.000 0.442 63 G N -1.833 106.973 108.800 0.011 0.000 2.432 63 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.219 63 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.219 63 G C 1.340 176.320 174.900 0.133 0.000 1.135 63 G CA 1.116 46.262 45.100 0.076 0.000 0.767 63 G HN 0.651 nan 8.290 nan 0.000 0.550 64 W N 1.092 122.340 121.300 -0.087 0.000 2.408 64 W HA 0.117 4.774 4.660 -0.004 0.000 0.311 64 W C 2.310 178.799 176.519 -0.050 0.000 1.190 64 W CA 0.979 58.272 57.345 -0.087 0.000 1.321 64 W CB -0.618 28.749 29.460 -0.155 0.000 1.143 64 W HN 0.125 nan 8.180 nan 0.000 0.501 65 L N 0.103 121.202 121.223 -0.206 0.000 2.093 65 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 65 L C 2.502 179.291 176.870 -0.135 0.000 1.085 65 L CA 1.058 55.667 54.840 -0.384 0.000 0.755 65 L CB -0.901 40.925 42.059 -0.389 0.000 0.904 65 L HN -0.026 nan 8.230 nan 0.000 0.435 66 L N -0.259 120.868 121.223 -0.160 0.000 2.291 66 L HA 0.010 4.348 4.340 -0.004 0.000 0.214 66 L C 1.152 178.005 176.870 -0.027 0.000 1.120 66 L CA 0.623 55.309 54.840 -0.256 0.000 0.799 66 L CB -0.689 40.938 42.059 -0.721 0.000 0.925 66 L HN 0.509 nan 8.230 nan 0.000 0.446 67 G N 1.380 110.193 108.800 0.022 0.000 2.326 67 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.286 67 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.286 67 G C -0.030 174.959 174.900 0.149 0.000 1.096 67 G CA 0.062 45.203 45.100 0.067 0.000 1.003 67 G HN 0.393 nan 8.290 nan 0.000 0.503 68 N N 0.955 119.766 118.700 0.185 0.000 2.412 68 N HA 0.152 4.889 4.740 -0.004 0.000 0.258 68 N C -0.044 175.486 175.510 0.034 0.000 1.236 68 N CA -1.330 51.778 53.050 0.096 0.000 0.882 68 N CB 1.058 39.611 38.487 0.110 0.000 1.066 68 N HN 0.182 nan 8.380 nan 0.000 0.465 69 P HA -0.135 nan 4.420 nan 0.000 0.224 69 P C 0.312 177.619 177.300 0.012 0.000 1.142 69 P CA 1.023 64.124 63.100 0.001 0.000 0.778 69 P CB 0.428 32.119 31.700 -0.015 0.000 0.764 70 E N -1.324 118.883 120.200 0.012 0.000 2.476 70 E HA 0.033 4.380 4.350 -0.004 0.000 0.191 70 E C 0.582 177.198 176.600 0.027 0.000 1.064 70 E CA 0.232 56.640 56.400 0.014 0.000 0.866 70 E CB -0.826 28.878 29.700 0.007 0.000 0.952 70 E HN 0.166 nan 8.360 nan 0.000 0.492 71 c N 0.203 118.834 118.600 0.052 0.000 3.255 71 c HA 0.244 4.812 4.570 -0.004 0.000 0.282 71 c C 1.330 175.477 174.090 0.094 0.000 1.441 71 c CA -0.829 55.550 56.329 0.083 0.000 1.785 71 c CB -0.231 42.372 42.510 0.155 0.000 2.583 71 c HN 0.310 nan 8.230 nan 0.000 0.615 72 D N 2.580 123.016 120.400 0.059 0.000 2.103 72 D HA -0.143 4.495 4.640 -0.004 0.000 0.190 72 D C 1.652 177.983 176.300 0.051 0.000 0.997 72 D CA 1.242 55.273 54.000 0.050 0.000 0.833 72 D CB -0.177 40.642 40.800 0.031 0.000 0.961 72 D HN 0.599 nan 8.370 nan 0.000 0.447 73 R N 0.935 121.454 120.500 0.032 0.000 4.071 73 R HA 0.308 4.646 4.340 -0.004 0.000 0.220 73 R C -0.185 176.119 176.300 0.007 0.000 1.614 73 R CA -0.141 55.971 56.100 0.020 0.000 1.505 73 R CB -0.191 30.114 30.300 0.008 0.000 1.384 73 R HN 0.171 nan 8.270 nan 0.000 0.758 74 L N 1.762 123.000 121.223 0.025 0.000 2.358 74 L HA 0.265 4.603 4.340 -0.004 0.000 0.268 74 L C 1.629 178.480 176.870 -0.032 0.000 1.032 74 L CA -0.905 53.918 54.840 -0.028 0.000 0.805 74 L CB 1.660 43.694 42.059 -0.043 0.000 1.253 74 L HN 0.411 nan 8.230 nan 0.000 0.452 75 L N 0.569 121.729 121.223 -0.106 0.000 1.955 75 L HA -0.177 4.161 4.340 -0.004 0.000 0.213 75 L C 0.802 177.650 176.870 -0.037 0.000 1.072 75 L CA 1.012 55.798 54.840 -0.090 0.000 0.755 75 L CB -0.176 41.792 42.059 -0.152 0.000 0.888 75 L HN 0.786 nan 8.230 nan 0.000 0.432 76 S N -0.722 114.933 115.700 -0.075 0.000 3.432 76 S HA -0.093 4.374 4.470 -0.004 0.000 0.521 76 S C -0.274 174.387 174.600 0.102 0.000 0.696 76 S CA 0.210 58.459 58.200 0.082 0.000 1.382 76 S CB -0.810 62.546 63.200 0.259 0.000 0.981 76 S HN 0.356 nan 8.310 nan 0.000 0.813 77 V N 2.740 122.705 119.914 0.086 0.000 2.973 77 V HA 0.768 4.886 4.120 -0.004 0.000 0.314 77 V C -0.666 175.620 176.094 0.320 0.000 1.066 77 V CA -1.052 61.347 62.300 0.164 0.000 1.021 77 V CB 1.229 33.132 31.823 0.133 0.000 1.076 77 V HN 0.475 nan 8.190 nan 0.000 0.462 78 P HA 0.118 nan 4.420 nan 0.000 0.231 78 P C 0.098 177.585 177.300 0.311 0.000 1.168 78 P CA 0.802 64.088 63.100 0.310 0.000 0.779 78 P CB 0.540 32.395 31.700 0.257 0.000 0.844 79 E N -0.310 120.067 120.200 0.295 0.000 2.343 79 E HA 0.360 4.708 4.350 -0.004 0.000 0.286 79 E C -1.788 174.938 176.600 0.211 0.000 0.915 79 E CA -0.894 55.584 56.400 0.130 0.000 0.784 79 E CB 1.251 31.003 29.700 0.085 0.000 1.251 79 E HN 0.047 nan 8.360 nan 0.000 0.407 80 W N 2.838 124.119 121.300 -0.032 0.000 3.032 80 W HA 0.614 5.271 4.660 -0.004 0.000 0.341 80 W C 0.094 176.585 176.519 -0.046 0.000 1.202 80 W CA -0.208 57.091 57.345 -0.076 0.000 1.132 80 W CB 0.667 30.029 29.460 -0.164 0.000 1.465 80 W HN 0.309 nan 8.180 nan 0.000 0.576 81 S N -0.654 115.188 115.700 0.236 0.000 2.564 81 S HA 0.329 4.796 4.470 -0.004 0.000 0.231 81 S C -0.101 174.743 174.600 0.408 0.000 1.067 81 S CA 0.558 58.895 58.200 0.229 0.000 0.908 81 S CB -0.432 62.944 63.200 0.295 0.000 0.809 81 S HN 0.866 nan 8.310 nan 0.000 0.491 82 Y N -0.872 119.566 120.300 0.231 0.000 2.744 82 Y HA 0.813 5.361 4.550 -0.004 0.000 0.330 82 Y C -1.460 174.496 175.900 0.094 0.000 1.263 82 Y CA -1.871 56.327 58.100 0.164 0.000 1.065 82 Y CB 0.809 39.311 38.460 0.070 0.000 1.306 82 Y HN -0.031 nan 8.280 nan 0.000 0.459 83 I N 2.600 123.170 120.570 0.000 0.000 2.465 83 I HA 0.384 4.551 4.170 -0.004 0.000 0.291 83 I C -0.806 175.179 176.117 -0.220 0.000 1.014 83 I CA -0.890 60.245 61.300 -0.275 0.000 1.093 83 I CB 1.972 39.819 38.000 -0.254 0.000 1.267 83 I HN 0.522 nan 8.210 nan 0.000 0.431 84 M N 5.733 125.130 119.600 -0.338 0.000 2.238 84 M HA 0.457 4.935 4.480 -0.004 0.000 0.350 84 M C -0.589 175.573 176.300 -0.230 0.000 1.138 84 M CA -0.185 54.979 55.300 -0.227 0.000 1.040 84 M CB 1.513 33.965 32.600 -0.247 0.000 1.639 84 M HN 0.509 nan 8.290 nan 0.000 0.451 85 E N 2.165 122.269 120.200 -0.159 0.000 2.366 85 E HA 0.376 4.724 4.350 -0.004 0.000 0.278 85 E C -1.335 175.204 176.600 -0.103 0.000 0.923 85 E CA -0.693 55.618 56.400 -0.149 0.000 0.761 85 E CB 2.655 32.268 29.700 -0.144 0.000 1.231 85 E HN 0.548 nan 8.360 nan 0.000 0.443 86 K N 1.107 121.453 120.400 -0.090 0.000 2.120 86 K HA 0.100 4.417 4.320 -0.004 0.000 0.245 86 K C -0.148 176.424 176.600 -0.047 0.000 1.024 86 K CA -0.352 55.897 56.287 -0.063 0.000 0.906 86 K CB 0.472 32.939 32.500 -0.056 0.000 1.051 86 K HN 0.259 nan 8.250 nan 0.000 0.491 87 E N 2.426 122.606 120.200 -0.033 0.000 1.861 87 E HA 0.037 4.385 4.350 -0.004 0.000 0.263 87 E C -1.408 175.186 176.600 -0.010 0.000 1.137 87 E CA -0.138 56.251 56.400 -0.019 0.000 0.944 87 E CB -0.729 28.965 29.700 -0.011 0.000 1.092 87 E HN 0.498 nan 8.360 nan 0.000 0.420 88 N N 4.134 122.829 118.700 -0.008 0.000 3.165 88 N HA -0.090 4.648 4.740 -0.004 0.000 0.266 88 N C -2.318 173.187 175.510 -0.008 0.000 1.099 88 N CA 0.310 53.360 53.050 -0.000 0.000 0.668 88 N CB -1.201 37.289 38.487 0.005 0.000 1.087 88 N HN 0.405 nan 8.380 nan 0.000 0.577 89 P HA -0.023 nan 4.420 nan 0.000 0.220 89 P C 1.257 178.547 177.300 -0.016 0.000 1.152 89 P CA 0.775 63.861 63.100 -0.024 0.000 0.812 89 P CB 0.431 32.112 31.700 -0.031 0.000 0.792 90 R N -1.309 119.188 120.500 -0.005 0.000 1.337 90 R HA -0.125 4.213 4.340 -0.004 0.000 0.059 90 R C -0.784 175.520 176.300 0.006 0.000 0.946 90 R CA 1.825 57.925 56.100 0.000 0.000 1.968 90 R CB -2.345 27.952 30.300 -0.004 0.000 0.304 90 R HN 0.176 nan 8.270 nan 0.000 0.721 91 D N 1.373 121.774 120.400 0.002 0.000 2.455 91 D HA 0.383 5.021 4.640 -0.004 0.000 0.234 91 D C 0.606 176.921 176.300 0.025 0.000 1.224 91 D CA 1.098 55.105 54.000 0.012 0.000 0.999 91 D CB 0.639 41.442 40.800 0.006 0.000 1.072 91 D HN 0.516 nan 8.370 nan 0.000 0.514 92 G N 0.923 109.745 108.800 0.036 0.000 2.890 92 G HA2 0.186 4.144 3.960 -0.004 0.000 0.199 92 G HA3 0.186 4.144 3.960 -0.004 0.000 0.199 92 G C 0.055 175.012 174.900 0.095 0.000 1.729 92 G CA -0.428 44.696 45.100 0.039 0.000 0.767 92 G HN 0.342 nan 8.290 nan 0.000 0.804 93 L N 3.108 124.390 121.223 0.099 0.000 2.384 93 L HA 0.122 4.460 4.340 -0.004 0.000 0.258 93 L C 2.153 179.162 176.870 0.231 0.000 1.266 93 L CA -0.569 54.402 54.840 0.218 0.000 1.162 93 L CB 0.009 42.179 42.059 0.186 0.000 1.375 93 L HN 0.704 nan 8.230 nan 0.000 0.420 94 c N 0.760 119.468 118.600 0.180 0.000 2.396 94 c HA -0.244 4.324 4.570 -0.004 0.000 0.277 94 c C 1.225 175.382 174.090 0.112 0.000 1.231 94 c CA 0.110 56.479 56.329 0.066 0.000 1.775 94 c CB -1.203 41.275 42.510 -0.054 0.000 2.036 94 c HN 0.589 nan 8.230 nan 0.000 0.484 95 Y N 4.343 124.696 120.300 0.088 0.000 2.341 95 Y HA 0.486 5.034 4.550 -0.004 0.000 0.340 95 Y C -1.962 174.066 175.900 0.214 0.000 0.997 95 Y CA -2.819 55.376 58.100 0.159 0.000 1.149 95 Y CB 0.854 39.444 38.460 0.215 0.000 1.171 95 Y HN 0.176 nan 8.280 nan 0.000 0.494 96 P HA 0.296 nan 4.420 nan 0.000 0.269 96 P C -0.076 177.400 177.300 0.294 0.000 1.215 96 P CA 0.556 63.755 63.100 0.165 0.000 0.780 96 P CB 1.551 33.271 31.700 0.034 0.000 0.898 97 G N 0.410 109.342 108.800 0.220 0.000 2.564 97 G HA2 0.439 4.397 3.960 -0.004 0.000 0.139 97 G HA3 0.439 4.397 3.960 -0.004 0.000 0.139 97 G C -1.128 173.869 174.900 0.162 0.000 1.147 97 G CA 0.257 45.483 45.100 0.211 0.000 1.031 97 G HN 0.874 nan 8.290 nan 0.000 0.482 98 S N -1.705 114.097 115.700 0.169 0.000 2.655 98 S HA 0.725 5.193 4.470 -0.004 0.000 0.266 98 S C -1.927 172.776 174.600 0.171 0.000 1.149 98 S CA -0.636 57.650 58.200 0.144 0.000 0.818 98 S CB 1.914 65.180 63.200 0.111 0.000 1.130 98 S HN 1.559 nan 8.310 nan 0.000 0.476 99 F N 1.825 121.791 119.950 0.027 0.000 2.828 99 F HA 0.432 4.956 4.527 -0.004 0.000 0.355 99 F C -0.487 175.388 175.800 0.124 0.000 1.200 99 F CA -0.638 57.387 58.000 0.041 0.000 1.062 99 F CB 1.255 40.148 39.000 -0.179 0.000 1.351 99 F HN 0.606 nan 8.300 nan 0.000 0.504 100 N N 4.697 123.577 118.700 0.300 0.000 2.412 100 N HA -0.006 4.732 4.740 -0.004 0.000 0.258 100 N C -0.248 175.541 175.510 0.465 0.000 1.236 100 N CA 0.929 54.142 53.050 0.272 0.000 0.882 100 N CB 0.364 38.896 38.487 0.075 0.000 1.066 100 N HN 0.610 nan 8.380 nan 0.000 0.465 101 D N 0.638 121.259 120.400 0.370 0.000 2.699 101 D HA -0.246 4.391 4.640 -0.004 0.000 0.239 101 D C 0.622 177.283 176.300 0.602 0.000 1.136 101 D CA 0.481 54.742 54.000 0.435 0.000 0.668 101 D CB -1.141 39.869 40.800 0.350 0.000 1.060 101 D HN 0.618 nan 8.370 nan 0.000 0.429 102 Y N 0.668 121.134 120.300 0.277 0.000 2.163 102 Y HA -0.115 4.433 4.550 -0.004 0.000 0.288 102 Y C 2.093 177.977 175.900 -0.028 0.000 1.136 102 Y CA 2.117 60.239 58.100 0.036 0.000 1.147 102 Y CB 0.072 38.511 38.460 -0.036 0.000 0.987 102 Y HN 0.013 nan 8.280 nan 0.000 0.509 103 E N 0.125 120.313 120.200 -0.019 0.000 2.077 103 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 103 E C 2.138 178.686 176.600 -0.087 0.000 0.989 103 E CA 1.443 57.757 56.400 -0.143 0.000 0.800 103 E CB -0.154 29.536 29.700 -0.017 0.000 0.746 103 E HN 0.394 nan 8.360 nan 0.000 0.452 104 E N 0.138 120.383 120.200 0.075 0.000 2.110 104 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 104 E C 2.046 178.686 176.600 0.066 0.000 0.988 104 E CA 0.578 57.072 56.400 0.157 0.000 0.804 104 E CB -0.237 29.657 29.700 0.324 0.000 0.745 104 E HN 0.174 nan 8.360 nan 0.000 0.458 105 L N 1.729 122.897 121.223 -0.091 0.000 2.131 105 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 105 L C 1.851 178.465 176.870 -0.427 0.000 1.092 105 L CA 1.763 56.281 54.840 -0.538 0.000 0.759 105 L CB -0.199 41.332 42.059 -0.881 0.000 0.903 105 L HN -0.013 nan 8.230 nan 0.000 0.435 106 K N -1.963 118.204 120.400 -0.388 0.000 2.137 106 K HA -0.126 4.192 4.320 -0.004 0.000 0.202 106 K C 2.070 178.575 176.600 -0.159 0.000 1.052 106 K CA 0.905 56.993 56.287 -0.333 0.000 0.961 106 K CB -0.584 31.645 32.500 -0.451 0.000 0.741 106 K HN 0.475 nan 8.250 nan 0.000 0.452 107 H N 1.549 120.511 119.070 -0.179 0.000 2.421 107 H HA -0.085 4.469 4.556 -0.004 0.000 0.298 107 H C 2.093 177.376 175.328 -0.075 0.000 1.087 107 H CA 1.067 57.053 56.048 -0.103 0.000 1.330 107 H CB 0.223 29.943 29.762 -0.071 0.000 1.388 107 H HN 0.085 nan 8.280 nan 0.000 0.526 108 L N 0.566 121.734 121.223 -0.092 0.000 1.994 108 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 108 L C 1.994 178.769 176.870 -0.159 0.000 1.071 108 L CA 1.249 56.016 54.840 -0.121 0.000 0.745 108 L CB -0.547 41.454 42.059 -0.096 0.000 0.892 108 L HN 0.171 nan 8.230 nan 0.000 0.431 109 L N -0.174 120.961 121.223 -0.147 0.000 2.552 109 L HA 0.020 4.357 4.340 -0.004 0.000 0.227 109 L C 2.575 179.495 176.870 0.083 0.000 1.146 109 L CA 1.423 56.231 54.840 -0.054 0.000 0.858 109 L CB -1.187 40.833 42.059 -0.067 0.000 0.969 109 L HN 0.536 nan 8.230 nan 0.000 0.451 110 S N -3.103 112.578 115.700 -0.033 0.000 2.469 110 S HA -0.009 4.458 4.470 -0.004 0.000 0.238 110 S C 0.978 175.634 174.600 0.093 0.000 0.998 110 S CA 0.584 58.809 58.200 0.042 0.000 0.957 110 S CB -0.142 63.016 63.200 -0.070 0.000 0.764 110 S HN 0.328 nan 8.310 nan 0.000 0.514 111 S N -0.862 114.764 115.700 -0.124 0.000 2.543 111 S HA 0.607 5.074 4.470 -0.004 0.000 0.273 111 S C -1.706 172.562 174.600 -0.552 0.000 1.152 111 S CA -0.572 57.428 58.200 -0.333 0.000 0.910 111 S CB 1.804 64.882 63.200 -0.204 0.000 1.105 111 S HN 0.251 nan 8.310 nan 0.000 0.465 112 V N 5.760 125.153 119.914 -0.868 0.000 2.655 112 V HA 0.454 4.571 4.120 -0.004 0.000 0.301 112 V C 0.820 176.603 176.094 -0.518 0.000 1.082 112 V CA -0.711 61.124 62.300 -0.775 0.000 0.899 112 V CB 1.961 32.973 31.823 -1.351 0.000 1.014 112 V HN 0.988 nan 8.190 nan 0.000 0.429 113 K N 2.769 123.020 120.400 -0.250 0.000 2.288 113 K HA 0.030 4.348 4.320 -0.004 0.000 0.201 113 K C 0.438 177.053 176.600 0.025 0.000 1.048 113 K CA 0.976 57.198 56.287 -0.109 0.000 0.956 113 K CB 0.152 32.618 32.500 -0.057 0.000 0.746 113 K HN 0.808 nan 8.250 nan 0.000 0.461 114 H N -1.648 117.359 119.070 -0.104 0.000 3.155 114 H HA 0.123 4.677 4.556 -0.004 0.000 0.328 114 H C -2.227 173.181 175.328 0.133 0.000 1.059 114 H CA -0.618 55.436 56.048 0.010 0.000 1.378 114 H CB 0.560 30.332 29.762 0.015 0.000 1.998 114 H HN -0.025 nan 8.280 nan 0.000 0.480 115 F N 3.153 122.814 119.950 -0.482 0.000 2.561 115 F HA 0.478 5.002 4.527 -0.004 0.000 0.321 115 F C -0.868 174.737 175.800 -0.326 0.000 1.065 115 F CA -0.385 57.457 58.000 -0.262 0.000 0.934 115 F CB 2.020 41.120 39.000 0.167 0.000 1.215 115 F HN 0.651 nan 8.300 nan 0.000 0.471 116 E N 4.444 124.274 120.200 -0.616 0.000 2.481 116 E HA 0.126 4.474 4.350 -0.004 0.000 0.301 116 E C -1.842 174.514 176.600 -0.406 0.000 0.948 116 E CA -0.805 55.383 56.400 -0.353 0.000 0.804 116 E CB 1.580 31.138 29.700 -0.236 0.000 1.265 116 E HN 0.552 nan 8.360 nan 0.000 0.406 117 K N 3.067 123.277 120.400 -0.316 0.000 2.205 117 K HA 0.496 4.814 4.320 -0.004 0.000 0.279 117 K C -1.343 175.091 176.600 -0.278 0.000 1.027 117 K CA -0.463 55.538 56.287 -0.477 0.000 0.932 117 K CB 1.656 33.877 32.500 -0.465 0.000 1.032 117 K HN 0.285 nan 8.250 nan 0.000 0.466 118 V N 4.453 124.208 119.914 -0.265 0.000 2.733 118 V HA 0.283 4.401 4.120 -0.004 0.000 0.306 118 V C -1.185 174.854 176.094 -0.092 0.000 1.084 118 V CA -0.948 61.282 62.300 -0.118 0.000 0.905 118 V CB 1.784 33.522 31.823 -0.142 0.000 1.010 118 V HN 0.845 nan 8.190 nan 0.000 0.424 119 K N 5.793 126.157 120.400 -0.061 0.000 2.349 119 K HA 0.348 4.666 4.320 -0.004 0.000 0.288 119 K C 0.750 177.155 176.600 -0.325 0.000 1.058 119 K CA 0.074 56.157 56.287 -0.339 0.000 0.953 119 K CB 0.779 33.050 32.500 -0.381 0.000 0.997 119 K HN 0.808 nan 8.250 nan 0.000 0.477 120 I N 1.852 122.177 120.570 -0.408 0.000 3.445 120 I HA 0.113 4.280 4.170 -0.004 0.000 0.288 120 I C 0.287 176.267 176.117 -0.227 0.000 1.198 120 I CA -0.145 60.865 61.300 -0.483 0.000 1.417 120 I CB 0.285 37.761 38.000 -0.873 0.000 1.205 120 I HN 0.344 nan 8.210 nan 0.000 0.448 121 L N 3.550 124.655 121.223 -0.195 0.000 2.581 121 L HA 0.523 4.860 4.340 -0.004 0.000 0.241 121 L C -2.465 174.325 176.870 -0.132 0.000 1.265 121 L CA -1.642 53.130 54.840 -0.115 0.000 0.954 121 L CB 0.638 42.694 42.059 -0.006 0.000 1.269 121 L HN -0.115 nan 8.230 nan 0.000 0.475 122 P HA -0.107 nan 4.420 nan 0.000 0.259 122 P C 0.725 177.991 177.300 -0.058 0.000 1.163 122 P CA 0.379 63.396 63.100 -0.140 0.000 0.760 122 P CB 0.614 32.243 31.700 -0.118 0.000 0.762 123 K N 3.314 123.722 120.400 0.014 0.000 2.160 123 K HA -0.229 4.088 4.320 -0.004 0.000 0.206 123 K C 0.651 177.357 176.600 0.176 0.000 1.047 123 K CA 1.722 58.107 56.287 0.164 0.000 0.930 123 K CB -0.067 32.499 32.500 0.110 0.000 0.720 123 K HN 0.447 nan 8.250 nan 0.000 0.450 124 D N -0.019 120.417 120.400 0.059 0.000 2.224 124 D HA -0.108 4.530 4.640 -0.004 0.000 0.205 124 D C 1.638 177.948 176.300 0.016 0.000 0.965 124 D CA 0.741 54.767 54.000 0.042 0.000 0.852 124 D CB -0.137 40.668 40.800 0.008 0.000 0.947 124 D HN 0.250 nan 8.370 nan 0.000 0.494 125 R N -0.211 120.242 120.500 -0.077 0.000 2.280 125 R HA -0.017 4.321 4.340 -0.004 0.000 0.207 125 R C 0.677 176.866 176.300 -0.186 0.000 1.043 125 R CA 0.149 56.145 56.100 -0.173 0.000 1.006 125 R CB -0.177 29.954 30.300 -0.280 0.000 0.885 125 R HN 0.238 nan 8.270 nan 0.000 0.467 126 W N 2.761 124.059 121.300 -0.003 0.000 2.979 126 W HA 0.002 4.660 4.660 -0.004 0.000 0.425 126 W C 0.685 177.227 176.519 0.038 0.000 0.884 126 W CA -0.284 57.074 57.345 0.021 0.000 2.044 126 W CB -0.507 28.954 29.460 0.002 0.000 0.872 126 W HN -0.009 nan 8.180 nan 0.000 0.759 127 T N -2.550 112.101 114.554 0.160 0.000 2.649 127 T HA -0.105 4.243 4.350 -0.004 0.000 0.337 127 T C 0.944 175.687 174.700 0.072 0.000 1.070 127 T CA 0.534 62.687 62.100 0.089 0.000 1.052 127 T CB 0.703 69.584 68.868 0.022 0.000 0.994 127 T HN 0.498 nan 8.240 nan 0.000 0.544 128 Q N -1.270 118.502 119.800 -0.046 0.000 2.261 128 Q HA -0.203 4.134 4.340 -0.004 0.000 0.155 128 Q C -0.162 175.581 176.000 -0.428 0.000 0.598 128 Q CA 1.899 57.569 55.803 -0.221 0.000 1.376 128 Q CB -1.093 27.476 28.738 -0.282 0.000 1.356 128 Q HN 0.864 nan 8.270 nan 0.000 0.947 129 H N -0.557 118.476 119.070 -0.061 0.000 2.622 129 H HA 0.357 4.910 4.556 -0.004 0.000 0.363 129 H C -0.251 175.031 175.328 -0.076 0.000 1.151 129 H CA -0.334 55.634 56.048 -0.133 0.000 1.184 129 H CB 1.800 31.435 29.762 -0.212 0.000 1.643 129 H HN -0.084 nan 8.280 nan 0.000 0.531 130 T N 1.156 115.722 114.554 0.020 0.000 2.907 130 T HA 0.136 4.484 4.350 -0.004 0.000 0.298 130 T C 0.945 175.610 174.700 -0.059 0.000 1.017 130 T CA 0.216 62.292 62.100 -0.040 0.000 1.118 130 T CB 0.731 69.537 68.868 -0.103 0.000 0.948 130 T HN 0.613 nan 8.240 nan 0.000 0.531 131 T N 0.511 115.032 114.554 -0.055 0.000 2.993 131 T HA 0.050 4.398 4.350 -0.004 0.000 0.260 131 T C 1.937 176.605 174.700 -0.053 0.000 0.939 131 T CA 0.106 62.180 62.100 -0.042 0.000 0.886 131 T CB 0.205 69.098 68.868 0.042 0.000 1.209 131 T HN 0.764 nan 8.240 nan 0.000 0.518 132 T N 0.159 114.668 114.554 -0.074 0.000 3.194 132 T HA 0.279 4.627 4.350 -0.004 0.000 0.251 132 T C 1.259 175.876 174.700 -0.137 0.000 1.132 132 T CA -0.125 61.936 62.100 -0.065 0.000 1.028 132 T CB -0.378 68.461 68.868 -0.049 0.000 0.976 132 T HN 0.294 nan 8.240 nan 0.000 0.535 133 G N 0.155 108.800 108.800 -0.260 0.000 2.224 133 G HA2 0.450 4.408 3.960 -0.004 0.000 0.239 133 G HA3 0.450 4.408 3.960 -0.004 0.000 0.239 133 G C 0.232 174.956 174.900 -0.293 0.000 1.240 133 G CA -0.073 44.746 45.100 -0.468 0.000 0.896 133 G HN 0.696 nan 8.290 nan 0.000 0.496 134 G N -0.626 108.051 108.800 -0.205 0.000 2.870 134 G HA2 0.749 4.707 3.960 -0.004 0.000 0.299 134 G HA3 0.749 4.707 3.960 -0.004 0.000 0.299 134 G C -1.054 173.965 174.900 0.198 0.000 1.324 134 G CA 0.266 45.403 45.100 0.062 0.000 0.808 134 G HN 1.319 nan 8.290 nan 0.000 0.535 135 S N -2.009 113.862 115.700 0.285 0.000 2.567 135 S HA 0.347 4.815 4.470 -0.004 0.000 0.270 135 S C 0.434 175.147 174.600 0.188 0.000 1.152 135 S CA -0.195 58.186 58.200 0.301 0.000 0.835 135 S CB 1.869 65.415 63.200 0.576 0.000 1.115 135 S HN 0.625 nan 8.310 nan 0.000 0.459 136 Q N 2.471 122.349 119.800 0.130 0.000 2.119 136 Q HA 0.153 4.491 4.340 -0.004 0.000 0.201 136 Q C 2.060 178.094 176.000 0.057 0.000 0.972 136 Q CA 2.653 58.499 55.803 0.072 0.000 0.847 136 Q CB -0.699 28.066 28.738 0.046 0.000 0.903 136 Q HN 0.852 nan 8.270 nan 0.000 0.433 137 A N -0.707 122.148 122.820 0.059 0.000 1.917 137 A HA -0.197 4.121 4.320 -0.004 0.000 0.219 137 A C 1.670 179.267 177.584 0.022 0.000 1.182 137 A CA 1.590 53.638 52.037 0.019 0.000 0.633 137 A CB -0.820 18.157 19.000 -0.039 0.000 0.819 137 A HN 0.496 nan 8.150 nan 0.000 0.448 138 c N 0.749 119.378 118.600 0.050 0.000 2.365 138 c HA 0.636 5.204 4.570 -0.004 0.000 0.386 138 c C 1.167 175.261 174.090 0.007 0.000 1.357 138 c CA -0.920 55.388 56.329 -0.034 0.000 1.747 138 c CB -2.225 40.208 42.510 -0.128 0.000 2.487 138 c HN 0.598 nan 8.230 nan 0.000 0.585 139 A N 0.696 123.526 122.820 0.016 0.000 2.440 139 A HA 0.501 4.819 4.320 -0.004 0.000 0.251 139 A C -0.105 177.488 177.584 0.014 0.000 1.089 139 A CA 0.263 52.314 52.037 0.023 0.000 0.779 139 A CB 0.332 19.344 19.000 0.020 0.000 1.022 139 A HN 0.408 nan 8.150 nan 0.000 0.492 140 V N 3.507 123.434 119.914 0.021 0.000 2.304 140 V HA 0.342 4.460 4.120 -0.004 0.000 0.278 140 V C 0.456 176.560 176.094 0.018 0.000 1.018 140 V CA 0.481 62.792 62.300 0.018 0.000 0.814 140 V CB 0.392 32.230 31.823 0.025 0.000 1.021 140 V HN 1.744 nan 8.190 nan 0.000 0.440 141 S N 2.816 118.523 115.700 0.013 0.000 3.608 141 S HA -0.155 4.313 4.470 -0.004 0.000 0.382 141 S C 1.305 175.913 174.600 0.012 0.000 0.945 141 S CA 0.964 59.170 58.200 0.011 0.000 1.256 141 S CB -1.789 61.418 63.200 0.012 0.000 0.913 141 S HN 2.511 nan 8.310 nan 0.000 0.518 142 G N 0.534 109.341 108.800 0.012 0.000 2.347 142 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.247 142 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.247 142 G C -0.119 174.791 174.900 0.016 0.000 1.037 142 G CA 0.166 45.273 45.100 0.012 0.000 0.622 142 G HN 0.952 nan 8.290 nan 0.000 0.521 143 N N 2.520 121.231 118.700 0.019 0.000 2.419 143 N HA 0.479 5.217 4.740 -0.004 0.000 0.264 143 N C -2.828 172.702 175.510 0.033 0.000 1.031 143 N CA -1.311 51.753 53.050 0.022 0.000 0.951 143 N CB 1.291 39.791 38.487 0.021 0.000 1.101 143 N HN 0.103 nan 8.380 nan 0.000 0.488 144 P HA -0.028 nan 4.420 nan 0.000 0.261 144 P C 0.052 177.397 177.300 0.076 0.000 1.173 144 P CA 0.652 63.788 63.100 0.059 0.000 0.760 144 P CB 0.721 32.449 31.700 0.046 0.000 0.783 145 S N 2.541 118.309 115.700 0.113 0.000 3.952 145 S HA 0.821 5.289 4.470 -0.004 0.000 0.293 145 S C -1.585 173.186 174.600 0.284 0.000 1.090 145 S CA -0.276 58.013 58.200 0.148 0.000 1.264 145 S CB 0.290 63.549 63.200 0.098 0.000 1.393 145 S HN 0.284 nan 8.310 nan 0.000 0.757 146 F N -0.294 119.646 119.950 -0.017 0.000 3.031 146 F HA 0.440 4.965 4.527 -0.004 0.000 0.326 146 F C -2.022 173.716 175.800 -0.105 0.000 1.143 146 F CA -1.448 56.505 58.000 -0.079 0.000 0.871 146 F CB 0.235 39.295 39.000 0.101 0.000 1.377 146 F HN 0.538 nan 8.300 nan 0.000 0.462 147 F N 4.397 123.952 119.950 -0.659 0.000 2.571 147 F HA 0.227 4.752 4.527 -0.004 0.000 0.384 147 F C 1.622 177.381 175.800 -0.069 0.000 1.058 147 F CA -0.201 57.567 58.000 -0.386 0.000 1.200 147 F CB 0.251 38.916 39.000 -0.559 0.000 1.077 147 F HN 0.245 nan 8.300 nan 0.000 0.558 148 R N 2.004 122.587 120.500 0.138 0.000 2.133 148 R HA -0.205 4.132 4.340 -0.004 0.000 0.247 148 R C 1.109 177.528 176.300 0.199 0.000 1.151 148 R CA 1.312 57.496 56.100 0.140 0.000 0.971 148 R CB -0.434 29.900 30.300 0.056 0.000 0.866 148 R HN 0.602 nan 8.270 nan 0.000 0.447 149 N N -0.534 118.274 118.700 0.179 0.000 2.336 149 N HA 0.064 4.802 4.740 -0.004 0.000 0.189 149 N C 0.205 175.878 175.510 0.273 0.000 1.113 149 N CA 0.361 53.564 53.050 0.255 0.000 0.858 149 N CB 0.420 38.986 38.487 0.132 0.000 0.970 149 N HN 0.085 nan 8.380 nan 0.000 0.471 150 M N 0.167 119.926 119.600 0.266 0.000 2.777 150 M HA 0.461 4.939 4.480 -0.004 0.000 0.307 150 M C -0.420 176.124 176.300 0.407 0.000 1.228 150 M CA -0.947 54.529 55.300 0.294 0.000 0.871 150 M CB 1.940 34.702 32.600 0.270 0.000 1.721 150 M HN -0.426 nan 8.290 nan 0.000 0.487 151 V N 0.807 120.911 119.914 0.318 0.000 2.525 151 V HA 0.316 4.434 4.120 -0.004 0.000 0.299 151 V C -1.494 174.665 176.094 0.109 0.000 1.034 151 V CA -0.692 61.725 62.300 0.195 0.000 0.863 151 V CB 2.365 34.208 31.823 0.034 0.000 0.999 151 V HN 0.853 nan 8.190 nan 0.000 0.423 152 W N 6.810 127.976 121.300 -0.224 0.000 2.360 152 W HA 0.531 5.189 4.660 -0.004 0.000 0.344 152 W C -0.629 175.703 176.519 -0.311 0.000 1.025 152 W CA -1.563 55.552 57.345 -0.383 0.000 1.480 152 W CB 0.746 29.740 29.460 -0.777 0.000 1.350 152 W HN 0.453 nan 8.180 nan 0.000 0.382 153 L N 7.274 128.549 121.223 0.087 0.000 2.369 153 L HA 0.216 4.553 4.340 -0.004 0.000 0.279 153 L C 1.002 177.964 176.870 0.152 0.000 1.108 153 L CA 0.287 55.074 54.840 -0.088 0.000 0.852 153 L CB 0.193 42.001 42.059 -0.417 0.000 1.169 153 L HN 0.310 nan 8.230 nan 0.000 0.452 154 T N -0.261 114.289 114.554 -0.006 0.000 2.907 154 T HA 0.405 4.753 4.350 -0.004 0.000 0.290 154 T C -0.389 174.388 174.700 0.128 0.000 1.066 154 T CA -1.251 60.806 62.100 -0.072 0.000 1.012 154 T CB 1.782 70.350 68.868 -0.499 0.000 1.184 154 T HN 0.539 nan 8.240 nan 0.000 0.522 155 K N 0.695 121.176 120.400 0.134 0.000 2.518 155 K HA 0.116 4.433 4.320 -0.004 0.000 0.276 155 K C -0.298 176.310 176.600 0.012 0.000 0.974 155 K CA -0.383 56.016 56.287 0.187 0.000 0.986 155 K CB 0.447 33.003 32.500 0.093 0.000 0.901 155 K HN 0.752 nan 8.250 nan 0.000 0.497 156 K N 2.253 122.637 120.400 -0.026 0.000 2.358 156 K HA 0.311 4.629 4.320 -0.004 0.000 0.260 156 K C 0.310 176.878 176.600 -0.053 0.000 0.956 156 K CA 0.103 56.352 56.287 -0.063 0.000 0.834 156 K CB 1.099 33.541 32.500 -0.098 0.000 1.102 156 K HN 0.922 nan 8.250 nan 0.000 0.431 157 G N 2.549 111.321 108.800 -0.047 0.000 2.557 157 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.292 157 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.292 157 G C 0.224 175.109 174.900 -0.025 0.000 1.162 157 G CA 0.340 45.418 45.100 -0.036 0.000 0.964 157 G HN 0.566 nan 8.290 nan 0.000 0.541 158 S N 1.463 117.155 115.700 -0.013 0.000 2.754 158 S HA 0.394 4.862 4.470 -0.004 0.000 0.247 158 S C 0.053 174.668 174.600 0.024 0.000 1.031 158 S CA -0.089 58.112 58.200 0.002 0.000 1.014 158 S CB 0.246 63.447 63.200 0.001 0.000 0.918 158 S HN 0.632 nan 8.310 nan 0.000 0.519 159 N N 0.913 119.626 118.700 0.022 0.000 2.238 159 N HA 0.396 5.133 4.740 -0.004 0.000 0.302 159 N C -1.823 173.732 175.510 0.075 0.000 1.072 159 N CA -0.411 52.661 53.050 0.036 0.000 0.792 159 N CB 1.530 40.009 38.487 -0.015 0.000 1.425 159 N HN 0.242 nan 8.380 nan 0.000 0.478 160 Y N 3.126 123.424 120.300 -0.003 0.000 2.681 160 Y HA 0.433 4.981 4.550 -0.004 0.000 0.347 160 Y C -2.345 173.594 175.900 0.066 0.000 1.029 160 Y CA -1.721 56.407 58.100 0.047 0.000 1.279 160 Y CB 1.112 39.665 38.460 0.154 0.000 1.096 160 Y HN 0.433 nan 8.280 nan 0.000 0.580 161 P HA 0.051 nan 4.420 nan 0.000 0.272 161 P C -0.612 176.780 177.300 0.154 0.000 1.223 161 P CA -0.132 62.962 63.100 -0.009 0.000 0.784 161 P CB 0.861 32.476 31.700 -0.142 0.000 0.923 162 V N 1.235 121.261 119.914 0.186 0.000 2.617 162 V HA 0.172 4.289 4.120 -0.004 0.000 0.304 162 V C 0.826 177.059 176.094 0.232 0.000 1.040 162 V CA 0.185 62.612 62.300 0.212 0.000 1.149 162 V CB -0.449 31.477 31.823 0.173 0.000 0.914 162 V HN 0.668 nan 8.190 nan 0.000 0.487 163 A N 6.286 129.229 122.820 0.206 0.000 2.260 163 A HA 0.632 4.950 4.320 -0.004 0.000 0.308 163 A C 0.034 177.788 177.584 0.285 0.000 1.254 163 A CA -0.661 51.520 52.037 0.240 0.000 0.874 163 A CB 0.325 19.256 19.000 -0.115 0.000 1.153 163 A HN 0.860 nan 8.150 nan 0.000 0.527 164 K N 1.132 121.727 120.400 0.325 0.000 2.318 164 K HA 0.745 5.063 4.320 -0.004 0.000 0.249 164 K C -0.332 176.375 176.600 0.179 0.000 0.942 164 K CA -0.678 55.746 56.287 0.228 0.000 0.808 164 K CB 2.661 35.238 32.500 0.129 0.000 1.189 164 K HN 0.876 nan 8.250 nan 0.000 0.428 165 G N 0.664 109.579 108.800 0.190 0.000 2.635 165 G HA2 0.325 4.283 3.960 -0.004 0.000 0.295 165 G HA3 0.325 4.283 3.960 -0.004 0.000 0.295 165 G C -1.287 173.739 174.900 0.209 0.000 1.359 165 G CA -0.408 44.763 45.100 0.118 0.000 1.232 165 G HN 0.371 nan 8.290 nan 0.000 0.597 166 S N 0.084 115.848 115.700 0.108 0.000 2.607 166 S HA 0.798 5.266 4.470 -0.004 0.000 0.303 166 S C -1.572 173.145 174.600 0.195 0.000 1.086 166 S CA -0.592 57.678 58.200 0.116 0.000 0.995 166 S CB 1.867 65.088 63.200 0.035 0.000 1.084 166 S HN 0.730 nan 8.310 nan 0.000 0.507 167 Y N 2.420 122.748 120.300 0.046 0.000 2.307 167 Y HA 0.376 4.924 4.550 -0.004 0.000 0.323 167 Y C -0.860 175.054 175.900 0.023 0.000 1.100 167 Y CA -0.797 57.325 58.100 0.037 0.000 1.140 167 Y CB 0.859 39.359 38.460 0.066 0.000 1.159 167 Y HN 0.633 nan 8.280 nan 0.000 0.436 168 N N 4.708 123.078 118.700 -0.550 0.000 2.411 168 N HA 0.036 4.773 4.740 -0.004 0.000 0.259 168 N C -0.793 174.245 175.510 -0.788 0.000 1.103 168 N CA 0.062 52.848 53.050 -0.440 0.000 0.954 168 N CB 0.520 38.873 38.487 -0.224 0.000 1.085 168 N HN 0.757 nan 8.380 nan 0.000 0.485 169 N N 2.569 121.014 118.700 -0.425 0.000 2.421 169 N HA 0.010 4.747 4.740 -0.004 0.000 0.260 169 N C 0.693 176.023 175.510 -0.300 0.000 1.173 169 N CA -0.028 52.863 53.050 -0.265 0.000 0.960 169 N CB 0.182 38.651 38.487 -0.030 0.000 1.273 169 N HN 0.552 nan 8.380 nan 0.000 0.497 170 T N -1.206 113.217 114.554 -0.218 0.000 3.044 170 T HA -0.047 4.301 4.350 -0.004 0.000 0.250 170 T C 1.698 176.287 174.700 -0.185 0.000 1.081 170 T CA 0.443 62.483 62.100 -0.101 0.000 1.040 170 T CB -0.424 68.497 68.868 0.088 0.000 0.962 170 T HN 0.368 nan 8.240 nan 0.000 0.506 171 S N 1.492 117.125 115.700 -0.112 0.000 2.520 171 S HA 0.108 4.576 4.470 -0.004 0.000 0.249 171 S C 2.218 176.752 174.600 -0.111 0.000 0.983 171 S CA 0.979 59.150 58.200 -0.047 0.000 0.958 171 S CB -1.378 61.828 63.200 0.010 0.000 0.750 171 S HN 1.343 nan 8.310 nan 0.000 0.527 172 G N -0.008 108.598 108.800 -0.324 0.000 2.184 172 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.264 172 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.264 172 G C -0.127 174.685 174.900 -0.146 0.000 0.975 172 G CA 0.569 45.534 45.100 -0.226 0.000 0.642 172 G HN 0.654 nan 8.290 nan 0.000 0.536 173 E N -0.430 119.688 120.200 -0.136 0.000 2.359 173 E HA 0.453 4.801 4.350 -0.004 0.000 0.266 173 E C -0.095 176.456 176.600 -0.083 0.000 0.920 173 E CA -0.888 55.474 56.400 -0.063 0.000 0.788 173 E CB 1.150 30.864 29.700 0.023 0.000 1.279 173 E HN 0.335 nan 8.360 nan 0.000 0.438 174 Q N 1.072 120.855 119.800 -0.028 0.000 2.361 174 Q HA 0.180 4.518 4.340 -0.004 0.000 0.276 174 Q C -0.539 175.489 176.000 0.046 0.000 1.022 174 Q CA 0.642 56.451 55.803 0.009 0.000 0.898 174 Q CB 0.825 29.592 28.738 0.048 0.000 1.246 174 Q HN 0.323 nan 8.270 nan 0.000 0.410 175 M N 3.251 122.901 119.600 0.082 0.000 2.253 175 M HA 0.275 4.753 4.480 -0.004 0.000 0.314 175 M C -1.523 174.899 176.300 0.203 0.000 1.019 175 M CA -1.105 54.264 55.300 0.115 0.000 0.932 175 M CB 1.046 33.708 32.600 0.103 0.000 1.606 175 M HN 0.505 nan 8.290 nan 0.000 0.430 176 L N 6.893 128.265 121.223 0.248 0.000 2.418 176 L HA 0.485 4.823 4.340 -0.004 0.000 0.274 176 L C -1.384 175.741 176.870 0.425 0.000 1.135 176 L CA 0.616 55.656 54.840 0.334 0.000 0.870 176 L CB 0.105 42.321 42.059 0.261 0.000 1.154 176 L HN 0.647 nan 8.230 nan 0.000 0.462 177 I N 6.213 127.060 120.570 0.462 0.000 2.608 177 I HA 0.472 4.640 4.170 -0.004 0.000 0.295 177 I C -0.532 175.952 176.117 0.613 0.000 1.049 177 I CA -0.562 61.043 61.300 0.507 0.000 1.063 177 I CB 1.924 40.211 38.000 0.477 0.000 1.248 177 I HN 0.486 nan 8.210 nan 0.000 0.424 178 I N 3.939 124.846 120.570 0.562 0.000 2.785 178 I HA 0.570 4.737 4.170 -0.004 0.000 0.302 178 I C -1.107 175.336 176.117 0.544 0.000 1.069 178 I CA -0.545 61.026 61.300 0.450 0.000 1.045 178 I CB 2.187 40.356 38.000 0.282 0.000 1.236 178 I HN 0.756 nan 8.210 nan 0.000 0.429 179 W N 2.742 124.177 121.300 0.225 0.000 2.940 179 W HA 0.894 5.552 4.660 -0.004 0.000 0.394 179 W C -1.066 175.440 176.519 -0.022 0.000 1.155 179 W CA -0.954 56.458 57.345 0.111 0.000 1.165 179 W CB 0.826 30.365 29.460 0.131 0.000 1.492 179 W HN 0.631 nan 8.180 nan 0.000 0.593 180 G N -0.098 108.629 108.800 -0.121 0.000 2.690 180 G HA2 0.609 4.567 3.960 -0.004 0.000 0.291 180 G HA3 0.609 4.567 3.960 -0.004 0.000 0.291 180 G C -2.491 172.193 174.900 -0.360 0.000 1.403 180 G CA -1.020 43.670 45.100 -0.683 0.000 0.864 180 G HN 0.724 nan 8.290 nan 0.000 0.480 181 V N 1.457 121.087 119.914 -0.473 0.000 2.444 181 V HA 0.349 4.466 4.120 -0.004 0.000 0.294 181 V C -0.082 175.641 176.094 -0.619 0.000 1.022 181 V CA -0.855 61.198 62.300 -0.412 0.000 0.850 181 V CB 1.283 32.902 31.823 -0.340 0.000 0.992 181 V HN 0.856 nan 8.190 nan 0.000 0.426 182 H N 5.263 124.001 119.070 -0.553 0.000 2.683 182 H HA 0.303 4.857 4.556 -0.004 0.000 0.339 182 H C -1.031 174.049 175.328 -0.414 0.000 1.081 182 H CA -0.369 55.412 56.048 -0.446 0.000 1.432 182 H CB 0.710 30.353 29.762 -0.199 0.000 1.462 182 H HN 0.634 nan 8.280 nan 0.000 0.557 183 H N 6.033 124.791 119.070 -0.520 0.000 2.762 183 H HA 0.242 4.796 4.556 -0.004 0.000 0.310 183 H C -2.302 172.728 175.328 -0.496 0.000 1.004 183 H CA -2.180 53.638 56.048 -0.383 0.000 1.267 183 H CB 1.465 31.120 29.762 -0.179 0.000 1.437 183 H HN 0.574 nan 8.280 nan 0.000 0.498 184 P HA 0.110 nan 4.420 nan 0.000 0.275 184 P C 1.341 178.657 177.300 0.025 0.000 1.266 184 P CA -0.358 62.707 63.100 -0.057 0.000 0.793 184 P CB 1.243 33.004 31.700 0.101 0.000 1.074 185 I N -4.114 116.500 120.570 0.072 0.000 3.968 185 I HA 0.399 4.567 4.170 -0.004 0.000 0.328 185 I C -0.053 176.094 176.117 0.050 0.000 1.290 185 I CA 0.686 62.019 61.300 0.055 0.000 1.163 185 I CB 0.066 38.103 38.000 0.062 0.000 1.024 185 I HN 0.046 nan 8.210 nan 0.000 0.413 186 D N 1.356 121.794 120.400 0.064 0.000 2.931 186 D HA 0.124 4.762 4.640 -0.004 0.000 0.215 186 D C 0.259 176.598 176.300 0.066 0.000 1.297 186 D CA -0.297 53.739 54.000 0.059 0.000 0.892 186 D CB 2.207 43.045 40.800 0.062 0.000 1.642 186 D HN 0.042 nan 8.370 nan 0.000 0.560 187 E N 1.563 121.792 120.200 0.050 0.000 2.267 187 E HA -0.188 4.160 4.350 -0.004 0.000 0.197 187 E C 0.992 177.626 176.600 0.057 0.000 0.998 187 E CA 1.432 57.862 56.400 0.051 0.000 0.830 187 E CB 0.395 30.116 29.700 0.036 0.000 0.751 187 E HN 0.327 nan 8.360 nan 0.000 0.491 188 K N 0.071 120.503 120.400 0.052 0.000 2.044 188 K HA -0.110 4.208 4.320 -0.004 0.000 0.204 188 K C 2.121 178.755 176.600 0.056 0.000 1.049 188 K CA 1.200 57.514 56.287 0.046 0.000 0.945 188 K CB -0.096 32.425 32.500 0.035 0.000 0.724 188 K HN 0.072 nan 8.250 nan 0.000 0.440 189 E N 1.199 121.444 120.200 0.075 0.000 2.209 189 E HA -0.302 4.046 4.350 -0.004 0.000 0.196 189 E C 2.092 178.776 176.600 0.140 0.000 0.993 189 E CA 1.256 57.716 56.400 0.100 0.000 0.819 189 E CB 0.156 29.941 29.700 0.142 0.000 0.745 189 E HN 0.188 nan 8.360 nan 0.000 0.477 190 Q N 0.572 120.467 119.800 0.157 0.000 2.245 190 Q HA -0.053 4.285 4.340 -0.004 0.000 0.201 190 Q C 1.785 177.900 176.000 0.191 0.000 0.955 190 Q CA 1.256 57.198 55.803 0.231 0.000 0.870 190 Q CB 0.138 28.968 28.738 0.153 0.000 0.945 190 Q HN 0.202 nan 8.270 nan 0.000 0.461 191 R N -1.187 119.373 120.500 0.099 0.000 2.140 191 R HA 0.095 4.433 4.340 -0.004 0.000 0.213 191 R C 2.092 178.406 176.300 0.025 0.000 1.059 191 R CA 1.379 57.518 56.100 0.064 0.000 1.000 191 R CB -0.095 30.232 30.300 0.044 0.000 0.910 191 R HN 0.195 nan 8.270 nan 0.000 0.455 192 T N 1.593 116.149 114.554 0.004 0.000 2.788 192 T HA -0.035 4.313 4.350 -0.004 0.000 0.268 192 T C 1.778 176.395 174.700 -0.138 0.000 1.044 192 T CA 0.956 63.026 62.100 -0.050 0.000 1.139 192 T CB 0.035 68.876 68.868 -0.043 0.000 0.867 192 T HN 0.112 nan 8.240 nan 0.000 0.454 193 L N -1.154 119.943 121.223 -0.210 0.000 2.249 193 L HA 0.110 4.448 4.340 -0.004 0.000 0.207 193 L C 1.326 177.736 176.870 -0.767 0.000 1.090 193 L CA 1.143 55.632 54.840 -0.585 0.000 0.802 193 L CB 0.062 41.640 42.059 -0.801 0.000 0.947 193 L HN 0.362 nan 8.230 nan 0.000 0.453 194 Y N -2.989 117.264 120.300 -0.078 0.000 2.499 194 Y HA 0.167 4.715 4.550 -0.004 0.000 0.253 194 Y C 1.509 177.344 175.900 -0.109 0.000 1.105 194 Y CA -0.502 57.477 58.100 -0.203 0.000 1.240 194 Y CB 0.453 38.676 38.460 -0.396 0.000 1.289 194 Y HN -0.051 nan 8.280 nan 0.000 0.534 195 Q N -0.002 119.840 119.800 0.070 0.000 2.179 195 Q HA -0.292 4.046 4.340 -0.004 0.000 0.170 195 Q C -0.629 175.410 176.000 0.065 0.000 2.751 195 Q CA 2.095 57.937 55.803 0.065 0.000 0.600 195 Q CB -1.625 27.161 28.738 0.080 0.000 0.583 195 Q HN 0.641 nan 8.270 nan 0.000 0.584 196 N N -0.726 118.008 118.700 0.057 0.000 2.493 196 N HA 0.367 5.105 4.740 -0.004 0.000 0.275 196 N C 0.908 176.432 175.510 0.025 0.000 1.186 196 N CA 0.148 53.222 53.050 0.041 0.000 0.978 196 N CB 1.260 39.770 38.487 0.038 0.000 1.184 196 N HN -0.073 nan 8.380 nan 0.000 0.487 197 V N -0.174 119.757 119.914 0.028 0.000 2.806 197 V HA 0.212 4.329 4.120 -0.004 0.000 0.239 197 V C 1.265 177.369 176.094 0.016 0.000 1.113 197 V CA 0.632 62.947 62.300 0.024 0.000 1.137 197 V CB 0.076 31.918 31.823 0.031 0.000 0.865 197 V HN 0.855 nan 8.190 nan 0.000 0.482 198 G N 2.661 111.481 108.800 0.032 0.000 3.209 198 G HA2 0.368 4.326 3.960 -0.004 0.000 0.274 198 G HA3 0.368 4.326 3.960 -0.004 0.000 0.274 198 G C 0.403 175.350 174.900 0.078 0.000 0.850 198 G CA 0.503 45.631 45.100 0.047 0.000 1.907 198 G HN 0.474 nan 8.290 nan 0.000 0.591 199 T N -0.996 113.578 114.554 0.032 0.000 2.862 199 T HA 0.748 5.096 4.350 -0.004 0.000 0.276 199 T C -0.313 174.461 174.700 0.124 0.000 0.974 199 T CA -0.732 61.372 62.100 0.007 0.000 0.966 199 T CB 1.520 70.270 68.868 -0.197 0.000 1.072 199 T HN 0.814 nan 8.240 nan 0.000 0.538 200 Y N -2.626 117.638 120.300 -0.061 0.000 2.656 200 Y HA 0.673 5.220 4.550 -0.004 0.000 0.334 200 Y C -2.027 173.857 175.900 -0.027 0.000 1.179 200 Y CA -1.640 56.440 58.100 -0.033 0.000 1.050 200 Y CB 0.933 39.390 38.460 -0.005 0.000 1.308 200 Y HN 0.485 nan 8.280 nan 0.000 0.456 201 V N 2.438 122.391 119.914 0.065 0.000 2.398 201 V HA 0.421 4.539 4.120 -0.004 0.000 0.282 201 V C -0.535 175.641 176.094 0.136 0.000 1.014 201 V CA -0.447 61.855 62.300 0.003 0.000 0.838 201 V CB 1.073 32.895 31.823 -0.000 0.000 1.018 201 V HN 0.832 nan 8.190 nan 0.000 0.432 202 S N 3.715 119.520 115.700 0.174 0.000 2.508 202 S HA 0.825 5.293 4.470 -0.004 0.000 0.284 202 S C -0.592 173.974 174.600 -0.056 0.000 1.192 202 S CA -0.358 57.923 58.200 0.135 0.000 1.070 202 S CB 1.380 64.725 63.200 0.242 0.000 1.004 202 S HN 0.484 nan 8.310 nan 0.000 0.493 203 V N 2.984 122.788 119.914 -0.184 0.000 2.686 203 V HA 0.826 4.944 4.120 -0.004 0.000 0.306 203 V C 0.280 176.177 176.094 -0.329 0.000 1.065 203 V CA -0.602 61.417 62.300 -0.469 0.000 0.894 203 V CB 1.790 33.077 31.823 -0.894 0.000 1.004 203 V HN 0.981 nan 8.190 nan 0.000 0.424 204 G N 1.631 110.222 108.800 -0.349 0.000 2.731 204 G HA2 0.716 4.674 3.960 -0.004 0.000 0.298 204 G HA3 0.716 4.674 3.960 -0.004 0.000 0.298 204 G C -0.494 174.288 174.900 -0.196 0.000 1.424 204 G CA 0.198 45.174 45.100 -0.207 0.000 1.029 204 G HN 0.876 nan 8.290 nan 0.000 0.518 205 T N -1.808 112.674 114.554 -0.121 0.000 2.619 205 T HA 0.529 4.876 4.350 -0.004 0.000 0.244 205 T C 1.443 176.121 174.700 -0.037 0.000 0.893 205 T CA 0.387 62.443 62.100 -0.073 0.000 1.093 205 T CB 1.066 69.910 68.868 -0.040 0.000 1.567 205 T HN 0.214 nan 8.240 nan 0.000 0.549 206 S N 0.606 116.299 115.700 -0.011 0.000 2.470 206 S HA 0.108 4.575 4.470 -0.004 0.000 0.225 206 S C 1.656 176.258 174.600 0.004 0.000 1.006 206 S CA 1.061 59.262 58.200 0.001 0.000 0.934 206 S CB -0.330 62.880 63.200 0.017 0.000 0.778 206 S HN 0.966 nan 8.310 nan 0.000 0.517 207 T N -1.515 113.042 114.554 0.005 0.000 3.111 207 T HA 0.444 4.791 4.350 -0.004 0.000 0.284 207 T C -0.203 174.499 174.700 0.003 0.000 0.983 207 T CA -0.360 61.745 62.100 0.009 0.000 0.900 207 T CB 0.057 68.937 68.868 0.019 0.000 1.132 207 T HN 0.052 nan 8.240 nan 0.000 0.531 208 L N 1.864 123.082 121.223 -0.007 0.000 2.330 208 L HA 0.884 5.222 4.340 -0.004 0.000 0.271 208 L C -1.320 175.535 176.870 -0.025 0.000 1.013 208 L CA -0.649 54.185 54.840 -0.009 0.000 0.816 208 L CB 2.096 44.149 42.059 -0.010 0.000 1.287 208 L HN 0.302 nan 8.230 nan 0.000 0.435 209 N N 2.218 120.911 118.700 -0.011 0.000 2.521 209 N HA 0.446 5.183 4.740 -0.004 0.000 0.269 209 N C -1.854 173.664 175.510 0.013 0.000 1.079 209 N CA -0.542 52.498 53.050 -0.016 0.000 0.980 209 N CB 1.110 39.590 38.487 -0.011 0.000 1.667 209 N HN 0.547 nan 8.380 nan 0.000 0.498 210 K N 2.431 122.840 120.400 0.015 0.000 2.633 210 K HA 0.202 4.519 4.320 -0.004 0.000 0.320 210 K C -1.625 175.019 176.600 0.074 0.000 1.312 210 K CA -0.387 55.940 56.287 0.068 0.000 1.081 210 K CB 0.539 33.130 32.500 0.152 0.000 1.406 210 K HN 0.540 nan 8.250 nan 0.000 0.519 211 R N 2.301 122.840 120.500 0.064 0.000 2.196 211 R HA 0.336 4.673 4.340 -0.004 0.000 0.340 211 R C -0.971 175.395 176.300 0.110 0.000 1.043 211 R CA -0.062 56.092 56.100 0.089 0.000 0.883 211 R CB 0.995 31.315 30.300 0.033 0.000 1.078 211 R HN 0.378 nan 8.270 nan 0.000 0.462 212 S N 2.355 118.144 115.700 0.149 0.000 2.489 212 S HA 0.310 4.777 4.470 -0.004 0.000 0.291 212 S C -0.355 174.323 174.600 0.130 0.000 1.151 212 S CA -0.723 57.558 58.200 0.136 0.000 1.082 212 S CB 1.764 65.056 63.200 0.154 0.000 1.019 212 S HN 0.709 nan 8.310 nan 0.000 0.492 213 T N 0.387 115.006 114.554 0.108 0.000 2.895 213 T HA 0.637 4.985 4.350 -0.004 0.000 0.283 213 T C -3.149 171.621 174.700 0.116 0.000 1.014 213 T CA -2.510 59.647 62.100 0.094 0.000 1.037 213 T CB 0.972 69.881 68.868 0.069 0.000 1.006 213 T HN 0.179 nan 8.240 nan 0.000 0.468 214 P HA 0.313 nan 4.420 nan 0.000 0.282 214 P C -0.645 176.748 177.300 0.155 0.000 1.274 214 P CA -0.436 62.778 63.100 0.190 0.000 0.770 214 P CB 0.284 31.992 31.700 0.013 0.000 0.867 215 E N 3.488 123.720 120.200 0.053 0.000 1.861 215 E HA 0.168 4.516 4.350 -0.004 0.000 0.263 215 E C 0.156 176.682 176.600 -0.122 0.000 1.137 215 E CA -0.280 56.012 56.400 -0.179 0.000 0.944 215 E CB -0.058 29.401 29.700 -0.402 0.000 1.092 215 E HN 0.434 nan 8.360 nan 0.000 0.420 216 I N 2.390 122.945 120.570 -0.025 0.000 2.692 216 I HA 0.224 4.392 4.170 -0.004 0.000 0.284 216 I C 0.451 176.551 176.117 -0.027 0.000 1.159 216 I CA 0.251 61.545 61.300 -0.010 0.000 1.423 216 I CB 0.656 38.663 38.000 0.012 0.000 1.380 216 I HN 0.478 nan 8.210 nan 0.000 0.580 217 A N 3.789 126.599 122.820 -0.017 0.000 2.590 217 A HA 0.479 4.796 4.320 -0.004 0.000 0.294 217 A C -0.568 177.016 177.584 -0.001 0.000 1.046 217 A CA -0.670 51.357 52.037 -0.017 0.000 0.684 217 A CB 0.872 19.848 19.000 -0.039 0.000 1.279 217 A HN 0.537 nan 8.150 nan 0.000 0.415 218 T N 2.156 116.711 114.554 0.002 0.000 2.834 218 T HA 0.536 4.884 4.350 -0.004 0.000 0.298 218 T C 0.121 174.824 174.700 0.005 0.000 0.966 218 T CA 0.345 62.450 62.100 0.008 0.000 1.141 218 T CB -0.130 68.743 68.868 0.008 0.000 0.905 218 T HN 0.594 nan 8.240 nan 0.000 0.535 219 R N 2.672 123.179 120.500 0.011 0.000 2.774 219 R HA 0.489 4.826 4.340 -0.004 0.000 0.272 219 R C -2.899 173.409 176.300 0.014 0.000 1.000 219 R CA -2.108 53.999 56.100 0.011 0.000 0.906 219 R CB 0.660 30.968 30.300 0.013 0.000 1.227 219 R HN 0.360 nan 8.270 nan 0.000 0.468 220 P HA 0.030 nan 4.420 nan 0.000 0.268 220 P C -0.944 176.363 177.300 0.012 0.000 1.208 220 P CA -0.172 62.935 63.100 0.011 0.000 0.777 220 P CB 0.517 32.224 31.700 0.011 0.000 0.875 221 K N 0.714 121.119 120.400 0.008 0.000 2.249 221 K HA 0.433 4.751 4.320 -0.004 0.000 0.280 221 K C -0.794 175.804 176.600 -0.003 0.000 1.033 221 K CA -0.464 55.824 56.287 0.002 0.000 0.946 221 K CB 0.674 33.175 32.500 0.002 0.000 1.005 221 K HN 0.126 nan 8.250 nan 0.000 0.469 222 V N 3.909 123.814 119.914 -0.016 0.000 2.569 222 V HA 0.104 4.222 4.120 -0.004 0.000 0.301 222 V C -0.238 175.829 176.094 -0.044 0.000 1.044 222 V CA -0.882 61.407 62.300 -0.018 0.000 0.874 222 V CB 1.421 33.242 31.823 -0.004 0.000 1.002 222 V HN 0.887 nan 8.190 nan 0.000 0.424 223 N N 3.644 122.325 118.700 -0.032 0.000 2.778 223 N HA -0.218 4.519 4.740 -0.004 0.000 0.249 223 N C 1.070 176.549 175.510 -0.052 0.000 1.069 223 N CA 2.247 55.273 53.050 -0.040 0.000 0.831 223 N CB -1.087 37.369 38.487 -0.052 0.000 1.142 223 N HN 1.556 nan 8.380 nan 0.000 0.573 224 G N -2.085 106.688 108.800 -0.044 0.000 2.229 224 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.189 224 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.189 224 G C -0.281 174.596 174.900 -0.038 0.000 1.000 224 G CA 0.130 45.210 45.100 -0.034 0.000 0.663 224 G HN 0.315 nan 8.290 nan 0.000 0.493 225 L N 0.067 121.248 121.223 -0.069 0.000 2.370 225 L HA 0.730 5.067 4.340 -0.004 0.000 0.266 225 L C 1.468 178.327 176.870 -0.018 0.000 1.002 225 L CA -0.264 54.541 54.840 -0.058 0.000 0.818 225 L CB 2.061 44.010 42.059 -0.183 0.000 1.325 225 L HN 0.086 nan 8.230 nan 0.000 0.418 226 G N -0.107 108.708 108.800 0.026 0.000 2.595 226 G HA2 -0.007 3.951 3.960 -0.004 0.000 0.213 226 G HA3 -0.007 3.951 3.960 -0.004 0.000 0.213 226 G C 0.573 175.511 174.900 0.064 0.000 1.141 226 G CA 0.294 45.417 45.100 0.038 0.000 0.806 226 G HN 0.588 nan 8.290 nan 0.000 0.530 227 S N 0.435 116.202 115.700 0.110 0.000 2.589 227 S HA 0.628 5.096 4.470 -0.004 0.000 0.265 227 S C 0.041 174.772 174.600 0.219 0.000 1.342 227 S CA -0.310 57.986 58.200 0.161 0.000 1.005 227 S CB 1.417 64.803 63.200 0.310 0.000 0.909 227 S HN 0.287 nan 8.310 nan 0.000 0.555 228 R N -0.086 120.556 120.500 0.238 0.000 2.855 228 R HA 0.529 4.867 4.340 -0.004 0.000 0.266 228 R C -1.116 175.333 176.300 0.249 0.000 1.034 228 R CA -0.823 55.453 56.100 0.292 0.000 0.944 228 R CB 1.498 31.917 30.300 0.199 0.000 1.219 228 R HN 0.648 nan 8.270 nan 0.000 0.474 229 M N 1.488 121.201 119.600 0.189 0.000 2.067 229 M HA 0.259 4.737 4.480 -0.004 0.000 0.286 229 M C -0.684 175.449 176.300 -0.279 0.000 0.922 229 M CA -0.366 54.844 55.300 -0.150 0.000 0.937 229 M CB 2.285 34.744 32.600 -0.235 0.000 1.550 229 M HN 0.482 nan 8.290 nan 0.000 0.433 230 E N 3.596 123.568 120.200 -0.380 0.000 2.089 230 E HA 0.379 4.727 4.350 -0.004 0.000 0.284 230 E C -1.540 174.723 176.600 -0.561 0.000 1.023 230 E CA -0.325 55.911 56.400 -0.273 0.000 0.819 230 E CB 0.819 30.497 29.700 -0.037 0.000 1.076 230 E HN 0.394 nan 8.360 nan 0.000 0.396 231 F N 2.283 121.954 119.950 -0.465 0.000 2.404 231 F HA 0.320 4.845 4.527 -0.004 0.000 0.339 231 F C 0.558 175.886 175.800 -0.787 0.000 1.105 231 F CA -0.288 57.252 58.000 -0.766 0.000 1.087 231 F CB 1.820 40.088 39.000 -1.220 0.000 1.143 231 F HN 0.276 nan 8.300 nan 0.000 0.491 232 S N 2.552 117.767 115.700 -0.809 0.000 2.671 232 S HA 0.602 5.070 4.470 -0.004 0.000 0.299 232 S C -1.415 172.677 174.600 -0.848 0.000 1.116 232 S CA -0.776 56.960 58.200 -0.772 0.000 0.912 232 S CB 2.145 64.835 63.200 -0.849 0.000 1.130 232 S HN 0.705 nan 8.310 nan 0.000 0.501 233 W N -0.102 120.883 121.300 -0.525 0.000 3.047 233 W HA 0.788 5.446 4.660 -0.004 0.000 0.341 233 W C -1.262 175.335 176.519 0.130 0.000 1.225 233 W CA -0.715 56.548 57.345 -0.137 0.000 1.150 233 W CB 0.888 30.422 29.460 0.122 0.000 1.470 233 W HN 0.708 nan 8.180 nan 0.000 0.578 234 T N 0.627 115.526 114.554 0.575 0.000 2.840 234 T HA 0.456 4.804 4.350 -0.004 0.000 0.317 234 T C -1.847 173.158 174.700 0.509 0.000 1.401 234 T CA -0.680 61.641 62.100 0.369 0.000 1.028 234 T CB 1.609 70.666 68.868 0.316 0.000 1.317 234 T HN 0.489 nan 8.240 nan 0.000 0.495 235 L N 3.773 125.222 121.223 0.377 0.000 2.259 235 L HA 0.472 4.810 4.340 -0.004 0.000 0.288 235 L C -0.352 176.639 176.870 0.203 0.000 1.051 235 L CA -0.877 54.149 54.840 0.309 0.000 0.824 235 L CB 1.003 43.230 42.059 0.280 0.000 1.206 235 L HN 0.546 nan 8.230 nan 0.000 0.429 236 L N 4.128 125.466 121.223 0.192 0.000 2.360 236 L HA 0.244 4.581 4.340 -0.004 0.000 0.276 236 L C 0.299 177.217 176.870 0.080 0.000 1.121 236 L CA 0.282 55.200 54.840 0.130 0.000 0.845 236 L CB 0.530 42.681 42.059 0.153 0.000 1.143 236 L HN 0.428 nan 8.230 nan 0.000 0.452 237 D N 3.457 123.885 120.400 0.046 0.000 2.384 237 D HA 0.147 4.785 4.640 -0.004 0.000 0.244 237 D C 0.120 176.365 176.300 -0.091 0.000 1.251 237 D CA -0.037 53.965 54.000 0.003 0.000 0.961 237 D CB 0.600 41.415 40.800 0.025 0.000 1.116 237 D HN 0.551 nan 8.370 nan 0.000 0.484 238 M N 0.163 119.646 119.600 -0.194 0.000 2.248 238 M HA -0.001 4.477 4.480 -0.004 0.000 0.345 238 M C -0.086 175.941 176.300 -0.455 0.000 1.243 238 M CA 0.646 55.592 55.300 -0.589 0.000 1.090 238 M CB 0.110 32.263 32.600 -0.745 0.000 1.683 238 M HN 0.512 nan 8.290 nan 0.000 0.450 239 W N 0.212 121.511 121.300 -0.001 0.000 3.520 239 W HA -0.276 4.382 4.660 -0.004 0.000 0.305 239 W C -0.118 176.382 176.519 -0.032 0.000 1.150 239 W CA 0.144 57.472 57.345 -0.028 0.000 0.656 239 W CB -1.908 27.541 29.460 -0.019 0.000 2.198 239 W HN 0.525 nan 8.180 nan 0.000 1.417 240 D N 0.371 120.804 120.400 0.054 0.000 2.168 240 D HA 0.455 5.093 4.640 -0.004 0.000 0.246 240 D C 0.348 176.647 176.300 -0.002 0.000 1.050 240 D CA -0.161 53.862 54.000 0.037 0.000 0.857 240 D CB 1.249 42.068 40.800 0.032 0.000 1.169 240 D HN -0.116 nan 8.370 nan 0.000 0.453 241 T N 2.950 117.498 114.554 -0.010 0.000 2.922 241 T HA 0.427 4.775 4.350 -0.004 0.000 0.285 241 T C 0.124 174.804 174.700 -0.033 0.000 1.005 241 T CA -0.560 61.523 62.100 -0.030 0.000 1.061 241 T CB 0.807 69.653 68.868 -0.037 0.000 1.007 241 T HN 0.343 nan 8.240 nan 0.000 0.502 242 I N 2.322 122.874 120.570 -0.031 0.000 2.474 242 I HA 0.414 4.581 4.170 -0.004 0.000 0.294 242 I C -1.122 174.844 176.117 -0.252 0.000 1.005 242 I CA -0.928 60.274 61.300 -0.163 0.000 1.113 242 I CB 1.366 39.266 38.000 -0.166 0.000 1.289 242 I HN 0.478 nan 8.210 nan 0.000 0.436 243 N N 7.269 125.730 118.700 -0.398 0.000 2.399 243 N HA 0.413 5.151 4.740 -0.004 0.000 0.280 243 N C -1.523 173.708 175.510 -0.466 0.000 1.008 243 N CA -0.193 52.680 53.050 -0.295 0.000 0.894 243 N CB 1.604 40.005 38.487 -0.142 0.000 1.273 243 N HN 0.323 nan 8.380 nan 0.000 0.486 244 F N 0.626 120.561 119.950 -0.025 0.000 2.415 244 F HA 0.352 4.876 4.527 -0.004 0.000 0.348 244 F C 0.806 176.624 175.800 0.030 0.000 1.119 244 F CA -0.644 57.334 58.000 -0.036 0.000 1.069 244 F CB 1.656 40.668 39.000 0.019 0.000 1.124 244 F HN 0.290 nan 8.300 nan 0.000 0.472 245 E N 1.968 122.271 120.200 0.171 0.000 2.263 245 E HA 0.554 4.902 4.350 -0.004 0.000 0.268 245 E C -1.543 175.045 176.600 -0.020 0.000 0.884 245 E CA -0.489 55.993 56.400 0.137 0.000 0.766 245 E CB 1.790 31.608 29.700 0.197 0.000 1.196 245 E HN 0.499 nan 8.360 nan 0.000 0.416 246 S N 1.898 117.529 115.700 -0.115 0.000 2.546 246 S HA 0.295 4.763 4.470 -0.004 0.000 0.272 246 S C -0.115 174.354 174.600 -0.220 0.000 1.140 246 S CA -0.288 57.719 58.200 -0.321 0.000 0.920 246 S CB 1.384 64.493 63.200 -0.151 0.000 1.083 246 S HN 0.592 nan 8.310 nan 0.000 0.476 247 T N 0.416 114.678 114.554 -0.487 0.000 3.134 247 T HA 0.602 4.950 4.350 -0.004 0.000 0.260 247 T C 0.676 175.211 174.700 -0.276 0.000 1.027 247 T CA 0.159 62.187 62.100 -0.120 0.000 0.913 247 T CB -0.073 68.740 68.868 -0.091 0.000 1.046 247 T HN 1.376 nan 8.240 nan 0.000 0.553 248 G N 0.771 109.312 108.800 -0.433 0.000 2.282 248 G HA2 0.341 4.298 3.960 -0.004 0.000 0.274 248 G HA3 0.341 4.298 3.960 -0.004 0.000 0.274 248 G C -0.304 174.167 174.900 -0.716 0.000 1.718 248 G CA -0.449 44.174 45.100 -0.795 0.000 0.927 248 G HN 0.044 nan 8.290 nan 0.000 0.733 249 N N -1.937 116.234 118.700 -0.881 0.000 2.993 249 N HA -0.154 4.584 4.740 -0.004 0.000 0.207 249 N C 0.336 175.706 175.510 -0.233 0.000 0.916 249 N CA 0.729 53.388 53.050 -0.652 0.000 1.033 249 N CB -0.754 37.373 38.487 -0.599 0.000 1.028 249 N HN 1.132 nan 8.380 nan 0.000 0.565 250 L N 2.794 123.926 121.223 -0.152 0.000 2.360 250 L HA 0.396 4.734 4.340 -0.004 0.000 0.276 250 L C -0.031 176.756 176.870 -0.137 0.000 1.121 250 L CA 0.035 54.796 54.840 -0.131 0.000 0.845 250 L CB 0.355 42.320 42.059 -0.156 0.000 1.143 250 L HN -0.006 nan 8.230 nan 0.000 0.452 251 I N 6.215 126.689 120.570 -0.160 0.000 2.337 251 I HA 0.425 4.593 4.170 -0.004 0.000 0.285 251 I C 0.534 176.608 176.117 -0.072 0.000 1.041 251 I CA -0.367 60.848 61.300 -0.141 0.000 1.199 251 I CB 0.223 38.090 38.000 -0.221 0.000 1.370 251 I HN 0.803 nan 8.210 nan 0.000 0.470 252 A N 9.564 132.303 122.820 -0.136 0.000 2.293 252 A HA 0.829 5.147 4.320 -0.004 0.000 0.302 252 A C -2.483 175.071 177.584 -0.049 0.000 1.119 252 A CA -1.329 50.577 52.037 -0.219 0.000 0.823 252 A CB 0.339 19.136 19.000 -0.338 0.000 1.097 252 A HN 0.413 nan 8.150 nan 0.000 0.491 253 P HA 0.262 nan 4.420 nan 0.000 0.285 253 P C -0.031 177.276 177.300 0.012 0.000 1.259 253 P CA -0.116 63.014 63.100 0.050 0.000 0.794 253 P CB 1.250 33.009 31.700 0.099 0.000 0.940 254 E N 1.863 122.073 120.200 0.015 0.000 2.340 254 E HA 0.004 4.352 4.350 -0.004 0.000 0.194 254 E C -0.439 175.866 176.600 -0.492 0.000 0.996 254 E CA 0.377 56.660 56.400 -0.196 0.000 0.869 254 E CB 0.165 29.735 29.700 -0.216 0.000 0.835 254 E HN 0.443 nan 8.360 nan 0.000 0.493 255 Y N -1.389 118.832 120.300 -0.131 0.000 2.598 255 Y HA 0.648 5.196 4.550 -0.004 0.000 0.340 255 Y C 0.602 176.275 175.900 -0.378 0.000 1.038 255 Y CA -0.654 57.267 58.100 -0.298 0.000 1.100 255 Y CB 2.125 40.351 38.460 -0.390 0.000 1.281 255 Y HN -0.079 nan 8.280 nan 0.000 0.488 256 G N -0.077 108.489 108.800 -0.391 0.000 3.015 256 G HA2 0.700 4.658 3.960 -0.004 0.000 0.281 256 G HA3 0.700 4.658 3.960 -0.004 0.000 0.281 256 G C -2.226 172.201 174.900 -0.788 0.000 1.386 256 G CA -0.792 44.083 45.100 -0.376 0.000 0.959 256 G HN 0.313 nan 8.290 nan 0.000 0.522 257 F N 0.327 120.174 119.950 -0.172 0.000 2.745 257 F HA 0.414 4.939 4.527 -0.004 0.000 0.343 257 F C 0.312 175.902 175.800 -0.349 0.000 1.196 257 F CA -0.796 56.958 58.000 -0.411 0.000 1.021 257 F CB 2.305 40.982 39.000 -0.538 0.000 1.297 257 F HN 0.061 nan 8.300 nan 0.000 0.486 258 K N 4.318 124.583 120.400 -0.225 0.000 2.412 258 K HA 0.440 4.757 4.320 -0.004 0.000 0.284 258 K C -0.613 175.887 176.600 -0.167 0.000 1.046 258 K CA 0.096 56.305 56.287 -0.130 0.000 0.999 258 K CB 1.052 33.504 32.500 -0.081 0.000 0.941 258 K HN 0.666 nan 8.250 nan 0.000 0.474 259 I N 1.206 121.771 120.570 -0.008 0.000 2.534 259 I HA 0.206 4.373 4.170 -0.004 0.000 0.288 259 I C -1.361 174.807 176.117 0.086 0.000 1.077 259 I CA -0.271 61.082 61.300 0.088 0.000 1.051 259 I CB 1.895 40.033 38.000 0.232 0.000 1.234 259 I HN 0.416 nan 8.210 nan 0.000 0.425 260 S N 7.217 122.970 115.700 0.089 0.000 2.561 260 S HA 0.674 5.142 4.470 -0.004 0.000 0.303 260 S C -1.285 173.315 174.600 -0.000 0.000 1.110 260 S CA -0.644 57.594 58.200 0.063 0.000 1.034 260 S CB 1.008 64.272 63.200 0.106 0.000 1.010 260 S HN 0.704 nan 8.310 nan 0.000 0.482 261 K N 2.780 123.163 120.400 -0.029 0.000 2.546 261 K HA 0.750 5.068 4.320 -0.004 0.000 0.264 261 K C -0.197 176.364 176.600 -0.064 0.000 0.937 261 K CA -0.913 55.324 56.287 -0.084 0.000 0.833 261 K CB 1.879 34.301 32.500 -0.131 0.000 1.378 261 K HN 0.632 nan 8.250 nan 0.000 0.432 262 R N 0.296 120.747 120.500 -0.082 0.000 2.259 262 R HA -0.025 4.312 4.340 -0.004 0.000 0.026 262 R C 0.012 176.231 176.300 -0.135 0.000 0.846 262 R CA 1.020 57.049 56.100 -0.118 0.000 3.237 262 R CB -1.335 28.863 30.300 -0.170 0.000 0.689 262 R HN 1.098 nan 8.270 nan 0.000 0.595 263 G N 0.381 109.085 108.800 -0.161 0.000 4.248 263 G HA2 0.148 4.106 3.960 -0.004 0.000 0.218 263 G HA3 0.148 4.106 3.960 -0.004 0.000 0.218 263 G C -0.412 174.365 174.900 -0.205 0.000 0.790 263 G CA 0.606 45.598 45.100 -0.180 0.000 0.844 263 G HN 0.879 nan 8.290 nan 0.000 0.588 264 S N -0.959 114.606 115.700 -0.225 0.000 3.215 264 S HA 0.047 4.515 4.470 -0.004 0.000 0.857 264 S C 0.611 175.086 174.600 -0.209 0.000 1.076 264 S CA 1.597 59.637 58.200 -0.266 0.000 1.173 264 S CB -0.644 62.377 63.200 -0.297 0.000 0.827 264 S HN 1.959 nan 8.310 nan 0.000 0.258 265 S N 3.418 119.031 115.700 -0.146 0.000 3.894 265 S HA 0.947 5.415 4.470 -0.004 0.000 0.189 265 S C 0.515 175.181 174.600 0.109 0.000 1.096 265 S CA 1.047 59.300 58.200 0.087 0.000 1.481 265 S CB 0.984 64.291 63.200 0.178 0.000 1.321 265 S HN 2.228 nan 8.310 nan 0.000 0.828 266 G N 0.178 109.050 108.800 0.120 0.000 2.430 266 G HA2 0.497 4.455 3.960 -0.004 0.000 0.300 266 G HA3 0.497 4.455 3.960 -0.004 0.000 0.300 266 G C -2.055 172.895 174.900 0.083 0.000 1.330 266 G CA -0.724 44.428 45.100 0.085 0.000 0.813 266 G HN 0.632 nan 8.290 nan 0.000 0.487 267 I N 0.955 121.541 120.570 0.026 0.000 2.389 267 I HA 0.379 4.546 4.170 -0.004 0.000 0.288 267 I C -0.157 175.960 176.117 0.001 0.000 0.999 267 I CA -0.569 60.733 61.300 0.004 0.000 1.129 267 I CB 1.916 39.874 38.000 -0.070 0.000 1.288 267 I HN 0.503 nan 8.210 nan 0.000 0.444 268 M N 7.313 126.945 119.600 0.055 0.000 2.094 268 M HA 0.262 4.739 4.480 -0.004 0.000 0.348 268 M C -0.562 175.720 176.300 -0.031 0.000 1.267 268 M CA -0.317 54.992 55.300 0.015 0.000 1.125 268 M CB 0.160 32.817 32.600 0.096 0.000 1.527 268 M HN 0.243 nan 8.290 nan 0.000 0.447 269 K N 4.014 124.379 120.400 -0.057 0.000 2.294 269 K HA 0.215 4.533 4.320 -0.004 0.000 0.288 269 K C -0.215 176.342 176.600 -0.070 0.000 1.072 269 K CA 0.064 56.314 56.287 -0.062 0.000 0.960 269 K CB 0.122 32.593 32.500 -0.049 0.000 1.043 269 K HN 0.777 nan 8.250 nan 0.000 0.455 270 T N 0.467 114.980 114.554 -0.068 0.000 2.812 270 T HA 0.314 4.661 4.350 -0.004 0.000 0.294 270 T C 0.063 174.726 174.700 -0.062 0.000 1.159 270 T CA -0.488 61.571 62.100 -0.069 0.000 1.008 270 T CB 1.191 70.018 68.868 -0.069 0.000 1.289 270 T HN 0.384 nan 8.240 nan 0.000 0.514 271 E N 0.376 120.544 120.200 -0.054 0.000 2.447 271 E HA 0.247 4.595 4.350 -0.004 0.000 0.204 271 E C 1.176 177.747 176.600 -0.049 0.000 0.977 271 E CA 0.170 56.541 56.400 -0.048 0.000 0.950 271 E CB 0.143 29.822 29.700 -0.035 0.000 0.975 271 E HN 0.744 nan 8.360 nan 0.000 0.496 272 G N 1.206 109.977 108.800 -0.048 0.000 2.525 272 G HA2 0.304 4.261 3.960 -0.004 0.000 0.276 272 G HA3 0.304 4.261 3.960 -0.004 0.000 0.276 272 G C -0.087 174.781 174.900 -0.054 0.000 1.388 272 G CA 0.298 45.373 45.100 -0.042 0.000 1.050 272 G HN 0.134 nan 8.290 nan 0.000 0.520 273 T N -2.585 111.941 114.554 -0.047 0.000 2.956 273 T HA 0.448 4.796 4.350 -0.004 0.000 0.312 273 T C -0.527 174.144 174.700 -0.049 0.000 1.151 273 T CA -0.799 61.265 62.100 -0.060 0.000 1.024 273 T CB 1.707 70.541 68.868 -0.056 0.000 1.140 273 T HN 0.592 nan 8.240 nan 0.000 0.473 274 L N 1.907 123.090 121.223 -0.067 0.000 2.573 274 L HA 0.192 4.530 4.340 -0.004 0.000 0.290 274 L C 0.831 177.682 176.870 -0.032 0.000 1.247 274 L CA 1.092 55.901 54.840 -0.051 0.000 0.876 274 L CB -0.147 41.862 42.059 -0.083 0.000 1.123 274 L HN 0.915 nan 8.230 nan 0.000 0.505 275 E N 2.677 122.869 120.200 -0.013 0.000 2.715 275 E HA 0.031 4.379 4.350 -0.004 0.000 0.224 275 E C -0.032 176.567 176.600 -0.003 0.000 0.962 275 E CA 0.235 56.630 56.400 -0.008 0.000 1.145 275 E CB 0.162 29.861 29.700 -0.001 0.000 1.083 275 E HN 0.807 nan 8.360 nan 0.000 0.506 276 N N 1.200 119.900 118.700 -0.000 0.000 2.783 276 N HA -0.159 4.579 4.740 -0.004 0.000 0.247 276 N C -0.534 174.981 175.510 0.009 0.000 1.089 276 N CA 0.785 53.837 53.050 0.004 0.000 0.690 276 N CB -2.033 36.455 38.487 0.000 0.000 0.991 276 N HN 0.391 nan 8.380 nan 0.000 0.552 277 c N -1.815 116.793 118.600 0.014 0.000 2.604 277 c HA 0.912 5.480 4.570 -0.004 0.000 0.416 277 c C 0.618 174.720 174.090 0.021 0.000 1.566 277 c CA -0.941 55.397 56.329 0.014 0.000 1.812 277 c CB 1.185 43.702 42.510 0.012 0.000 2.028 277 c HN 0.611 nan 8.230 nan 0.000 0.489 278 E N -0.776 119.434 120.200 0.016 0.000 2.288 278 E HA 0.697 5.045 4.350 -0.004 0.000 0.268 278 E C -0.857 175.748 176.600 0.009 0.000 0.885 278 E CA 0.060 56.471 56.400 0.019 0.000 0.767 278 E CB 2.075 31.784 29.700 0.014 0.000 1.220 278 E HN 1.013 nan 8.360 nan 0.000 0.427 279 T N 2.121 116.679 114.554 0.008 0.000 2.893 279 T HA 0.308 4.656 4.350 -0.004 0.000 0.337 279 T C -0.485 174.200 174.700 -0.025 0.000 1.587 279 T CA -0.541 61.548 62.100 -0.018 0.000 1.066 279 T CB 1.097 69.944 68.868 -0.035 0.000 1.414 279 T HN 0.496 nan 8.240 nan 0.000 0.488 280 K N 0.381 120.750 120.400 -0.050 0.000 2.353 280 K HA 0.379 4.697 4.320 -0.004 0.000 0.195 280 K C -0.184 176.337 176.600 -0.132 0.000 1.031 280 K CA 0.014 56.266 56.287 -0.059 0.000 1.079 280 K CB 0.460 32.931 32.500 -0.049 0.000 0.857 280 K HN 0.471 nan 8.250 nan 0.000 0.535 281 c N 1.198 119.704 118.600 -0.157 0.000 2.705 281 c HA 0.344 4.912 4.570 -0.004 0.000 0.369 281 c C -1.672 172.284 174.090 -0.224 0.000 1.069 281 c CA -0.726 55.465 56.329 -0.231 0.000 1.260 281 c CB 0.913 43.282 42.510 -0.234 0.000 1.764 281 c HN 0.312 nan 8.230 nan 0.000 0.469 282 Q N 3.127 122.752 119.800 -0.292 0.000 2.312 282 Q HA 0.781 5.119 4.340 -0.004 0.000 0.263 282 Q C -0.031 175.805 176.000 -0.273 0.000 0.995 282 Q CA 0.072 55.711 55.803 -0.273 0.000 0.853 282 Q CB 1.837 30.341 28.738 -0.390 0.000 1.300 282 Q HN 0.891 nan 8.270 nan 0.000 0.448 283 T N 0.335 114.760 114.554 -0.215 0.000 2.930 283 T HA 0.604 4.952 4.350 -0.004 0.000 0.290 283 T C -2.127 172.415 174.700 -0.264 0.000 1.052 283 T CA -2.207 59.750 62.100 -0.239 0.000 1.017 283 T CB 1.448 70.203 68.868 -0.187 0.000 1.137 283 T HN 0.453 nan 8.240 nan 0.000 0.511 284 P HA 0.152 nan 4.420 nan 0.000 0.225 284 P C 1.187 178.320 177.300 -0.278 0.000 1.148 284 P CA 0.618 63.515 63.100 -0.338 0.000 0.779 284 P CB 0.005 31.402 31.700 -0.506 0.000 0.780 285 L N -3.009 118.018 121.223 -0.327 0.000 2.463 285 L HA 0.375 4.712 4.340 -0.004 0.000 0.219 285 L C 1.111 177.797 176.870 -0.307 0.000 1.088 285 L CA 0.232 54.866 54.840 -0.344 0.000 0.849 285 L CB -0.200 41.545 42.059 -0.523 0.000 1.012 285 L HN 0.033 nan 8.230 nan 0.000 0.468 286 G N -0.623 108.052 108.800 -0.207 0.000 2.340 286 G HA2 0.438 4.395 3.960 -0.004 0.000 0.300 286 G HA3 0.438 4.395 3.960 -0.004 0.000 0.300 286 G C -1.685 173.216 174.900 0.002 0.000 1.488 286 G CA -0.270 44.839 45.100 0.016 0.000 0.878 286 G HN 0.029 nan 8.290 nan 0.000 0.618 287 A N -0.292 122.544 122.820 0.028 0.000 2.322 287 A HA 0.793 5.110 4.320 -0.004 0.000 0.269 287 A C 0.108 177.693 177.584 0.002 0.000 1.094 287 A CA -0.352 51.674 52.037 -0.018 0.000 0.807 287 A CB 0.347 19.335 19.000 -0.019 0.000 1.047 287 A HN 0.874 nan 8.150 nan 0.000 0.487 288 I N 2.311 122.851 120.570 -0.051 0.000 2.390 288 I HA 0.160 4.328 4.170 -0.004 0.000 0.283 288 I C -0.248 175.832 176.117 -0.062 0.000 1.016 288 I CA -0.510 60.760 61.300 -0.050 0.000 1.151 288 I CB 1.284 39.219 38.000 -0.108 0.000 1.293 288 I HN 0.596 nan 8.210 nan 0.000 0.458 289 N N 5.040 123.719 118.700 -0.036 0.000 2.602 289 N HA 0.258 4.996 4.740 -0.004 0.000 0.238 289 N C -0.773 174.716 175.510 -0.035 0.000 1.084 289 N CA 0.291 53.319 53.050 -0.036 0.000 0.952 289 N CB 0.736 39.209 38.487 -0.023 0.000 1.244 289 N HN 0.599 nan 8.380 nan 0.000 0.512 290 T N 0.080 114.603 114.554 -0.051 0.000 2.841 290 T HA 0.465 4.813 4.350 -0.004 0.000 0.296 290 T C 0.289 174.955 174.700 -0.058 0.000 1.166 290 T CA -0.355 61.717 62.100 -0.046 0.000 1.007 290 T CB 1.349 70.188 68.868 -0.048 0.000 1.253 290 T HN 0.329 nan 8.240 nan 0.000 0.511 291 T N 1.395 115.917 114.554 -0.053 0.000 3.130 291 T HA 0.401 4.749 4.350 -0.004 0.000 0.288 291 T C -0.025 174.628 174.700 -0.078 0.000 0.936 291 T CA -0.208 61.855 62.100 -0.062 0.000 0.897 291 T CB -0.267 68.574 68.868 -0.045 0.000 1.178 291 T HN 0.407 nan 8.240 nan 0.000 0.543 292 L N 1.913 123.093 121.223 -0.073 0.000 2.421 292 L HA 0.435 4.772 4.340 -0.004 0.000 0.263 292 L C -1.404 175.359 176.870 -0.178 0.000 1.122 292 L CA -2.293 52.493 54.840 -0.090 0.000 0.804 292 L CB 0.919 42.961 42.059 -0.029 0.000 1.150 292 L HN -0.083 nan 8.230 nan 0.000 0.457 293 P HA -0.037 nan 4.420 nan 0.000 0.217 293 P C -0.435 176.387 177.300 -0.797 0.000 1.151 293 P CA 1.218 63.920 63.100 -0.664 0.000 0.828 293 P CB 0.221 31.329 31.700 -0.987 0.000 0.788 294 F N -1.618 118.282 119.950 -0.083 0.000 2.561 294 F HA 0.522 5.048 4.527 -0.003 0.000 0.321 294 F C 0.833 176.659 175.800 0.044 0.000 1.065 294 F CA -1.019 56.938 58.000 -0.072 0.000 0.934 294 F CB 1.509 40.453 39.000 -0.094 0.000 1.215 294 F HN -0.082 nan 8.300 nan 0.000 0.471 295 H N -0.689 118.461 119.070 0.134 0.000 2.977 295 H HA 0.517 5.071 4.556 -0.003 0.000 0.350 295 H C -1.033 174.361 175.328 0.110 0.000 1.238 295 H CA -1.056 55.056 56.048 0.107 0.000 1.124 295 H CB 1.681 31.500 29.762 0.095 0.000 1.866 295 H HN 0.436 nan 8.280 nan 0.000 0.550 296 N N 1.396 120.056 118.700 -0.066 0.000 2.301 296 N HA 0.031 4.769 4.740 -0.004 0.000 0.247 296 N C -0.106 175.544 175.510 0.235 0.000 1.347 296 N CA 0.055 53.052 53.050 -0.089 0.000 0.844 296 N CB -0.064 38.347 38.487 -0.126 0.000 1.332 296 N HN 0.383 nan 8.380 nan 0.000 0.494 297 V N 0.295 120.432 119.914 0.371 0.000 2.216 297 V HA -0.088 4.029 4.120 -0.004 0.000 0.243 297 V C 0.646 176.902 176.094 0.269 0.000 1.044 297 V CA 1.715 64.212 62.300 0.329 0.000 0.995 297 V CB -0.641 31.388 31.823 0.342 0.000 0.633 297 V HN 0.635 nan 8.190 nan 0.000 0.446 298 H N -0.767 118.362 119.070 0.099 0.000 3.123 298 H HA 0.213 4.767 4.556 -0.003 0.000 0.346 298 H C -2.378 172.696 175.328 -0.423 0.000 1.138 298 H CA -1.197 54.769 56.048 -0.136 0.000 1.273 298 H CB 2.363 32.059 29.762 -0.110 0.000 1.926 298 H HN -0.039 nan 8.280 nan 0.000 0.524 299 P HA -0.039 nan 4.420 nan 0.000 0.222 299 P C 0.608 177.811 177.300 -0.162 0.000 1.147 299 P CA 0.597 63.229 63.100 -0.779 0.000 0.790 299 P CB 0.784 32.108 31.700 -0.626 0.000 0.780 300 L N 1.484 122.812 121.223 0.176 0.000 2.466 300 L HA 0.160 4.497 4.340 -0.004 0.000 0.248 300 L C 1.076 177.892 176.870 -0.090 0.000 1.240 300 L CA -0.362 54.497 54.840 0.032 0.000 1.180 300 L CB -0.488 41.596 42.059 0.041 0.000 1.413 300 L HN 0.041 nan 8.230 nan 0.000 0.406 301 T N -1.327 113.168 114.554 -0.098 0.000 2.847 301 T HA 0.716 5.064 4.350 -0.004 0.000 0.279 301 T C -0.153 174.403 174.700 -0.240 0.000 0.984 301 T CA -0.533 61.460 62.100 -0.178 0.000 0.988 301 T CB 2.222 70.988 68.868 -0.170 0.000 1.040 301 T HN 0.190 nan 8.240 nan 0.000 0.528 302 I N 0.624 120.982 120.570 -0.353 0.000 2.610 302 I HA 0.615 4.782 4.170 -0.004 0.000 0.289 302 I C 0.542 176.270 176.117 -0.647 0.000 1.163 302 I CA -0.369 60.643 61.300 -0.481 0.000 1.044 302 I CB 1.716 39.437 38.000 -0.466 0.000 1.251 302 I HN 1.214 nan 8.210 nan 0.000 0.424 303 G N 5.016 113.202 108.800 -1.023 0.000 2.240 303 G HA2 -0.008 3.949 3.960 -0.004 0.000 0.199 303 G HA3 -0.008 3.949 3.960 -0.004 0.000 0.199 303 G C -1.327 173.136 174.900 -0.729 0.000 1.342 303 G CA -0.745 43.775 45.100 -0.967 0.000 1.145 303 G HN 0.523 nan 8.290 nan 0.000 0.477 304 E N 0.241 120.232 120.200 -0.349 0.000 2.256 304 E HA 0.531 4.878 4.350 -0.004 0.000 0.243 304 E C -0.601 175.880 176.600 -0.199 0.000 0.925 304 E CA -0.425 55.856 56.400 -0.198 0.000 0.748 304 E CB 0.970 30.622 29.700 -0.080 0.000 1.206 304 E HN 0.633 nan 8.360 nan 0.000 0.428 305 c N 2.921 121.391 118.600 -0.215 0.000 2.399 305 c HA 0.560 5.128 4.570 -0.004 0.000 0.348 305 c C -1.978 172.000 174.090 -0.186 0.000 1.183 305 c CA -1.897 54.292 56.329 -0.234 0.000 2.023 305 c CB 0.693 43.040 42.510 -0.272 0.000 2.361 305 c HN 0.523 nan 8.230 nan 0.000 0.521 306 P HA 0.174 nan 4.420 nan 0.000 0.271 306 P C -0.803 176.499 177.300 0.005 0.000 1.233 306 P CA -0.244 62.781 63.100 -0.125 0.000 0.789 306 P CB 0.390 32.067 31.700 -0.039 0.000 0.951 307 K N 0.888 121.171 120.400 -0.195 0.000 2.412 307 K HA 0.088 4.406 4.320 -0.004 0.000 0.281 307 K C -0.456 176.207 176.600 0.104 0.000 1.027 307 K CA 0.174 56.322 56.287 -0.231 0.000 0.989 307 K CB -0.688 31.232 32.500 -0.966 0.000 0.935 307 K HN 0.363 nan 8.250 nan 0.000 0.475 308 Y N 2.891 123.178 120.300 -0.022 0.000 2.359 308 Y HA 0.359 4.906 4.550 -0.003 0.000 0.334 308 Y C -0.484 175.378 175.900 -0.062 0.000 1.058 308 Y CA -0.289 57.681 58.100 -0.216 0.000 1.244 308 Y CB 0.611 38.986 38.460 -0.142 0.000 1.187 308 Y HN 0.272 nan 8.280 nan 0.000 0.510 309 V N 7.552 127.002 119.914 -0.774 0.000 2.789 309 V HA 0.266 4.384 4.120 -0.004 0.000 0.311 309 V C -0.379 175.300 176.094 -0.691 0.000 1.073 309 V CA -1.293 60.694 62.300 -0.522 0.000 0.921 309 V CB 2.084 33.714 31.823 -0.322 0.000 1.009 309 V HN 0.726 nan 8.190 nan 0.000 0.426 310 K N 3.044 123.187 120.400 -0.428 0.000 3.165 310 K HA 0.371 4.688 4.320 -0.004 0.000 0.259 310 K C -0.191 176.295 176.600 -0.191 0.000 1.282 310 K CA 0.020 56.123 56.287 -0.306 0.000 1.259 310 K CB -0.023 32.379 32.500 -0.164 0.000 1.546 310 K HN 0.679 nan 8.250 nan 0.000 0.384 311 S N 0.135 115.715 115.700 -0.201 0.000 2.648 311 S HA 0.241 4.709 4.470 -0.004 0.000 0.305 311 S C 0.295 174.842 174.600 -0.089 0.000 1.094 311 S CA -0.870 57.253 58.200 -0.128 0.000 0.983 311 S CB 1.860 64.978 63.200 -0.137 0.000 1.101 311 S HN 0.393 nan 8.310 nan 0.000 0.514 312 E N 0.470 120.637 120.200 -0.055 0.000 2.251 312 E HA 0.082 4.429 4.350 -0.004 0.000 0.194 312 E C -0.024 176.566 176.600 -0.016 0.000 0.964 312 E CA 0.440 56.824 56.400 -0.028 0.000 0.868 312 E CB 0.364 30.053 29.700 -0.018 0.000 0.828 312 E HN 0.582 nan 8.360 nan 0.000 0.481 313 K N -0.226 120.160 120.400 -0.022 0.000 2.568 313 K HA 0.410 4.728 4.320 -0.004 0.000 0.273 313 K C -1.332 175.258 176.600 -0.016 0.000 0.951 313 K CA -0.625 55.658 56.287 -0.008 0.000 0.854 313 K CB 1.161 33.661 32.500 0.000 0.000 1.424 313 K HN -0.128 nan 8.250 nan 0.000 0.427 314 L N 2.546 123.771 121.223 0.004 0.000 2.488 314 L HA 0.290 4.628 4.340 -0.004 0.000 0.250 314 L C -1.054 175.832 176.870 0.027 0.000 1.280 314 L CA -0.988 53.855 54.840 0.006 0.000 0.929 314 L CB 1.829 43.899 42.059 0.019 0.000 1.200 314 L HN 0.425 nan 8.230 nan 0.000 0.495 315 V N 2.679 122.604 119.914 0.018 0.000 2.372 315 V HA 0.154 4.272 4.120 -0.004 0.000 0.261 315 V C 0.342 176.453 176.094 0.029 0.000 1.055 315 V CA -0.252 62.064 62.300 0.027 0.000 0.930 315 V CB 1.290 33.127 31.823 0.022 0.000 1.031 315 V HN 0.334 nan 8.190 nan 0.000 0.479 316 L N 5.136 126.383 121.223 0.040 0.000 2.349 316 L HA 0.598 4.936 4.340 -0.004 0.000 0.275 316 L C 0.707 177.607 176.870 0.051 0.000 1.115 316 L CA 0.432 55.297 54.840 0.041 0.000 0.820 316 L CB 1.203 43.289 42.059 0.044 0.000 1.135 316 L HN 0.731 nan 8.230 nan 0.000 0.445 317 A N 2.342 125.192 122.820 0.050 0.000 2.363 317 A HA 0.516 4.833 4.320 -0.004 0.000 0.270 317 A C 0.832 178.475 177.584 0.098 0.000 1.121 317 A CA 0.304 52.381 52.037 0.068 0.000 0.800 317 A CB 0.250 19.280 19.000 0.049 0.000 1.052 317 A HN 0.911 nan 8.150 nan 0.000 0.493 318 T N 0.300 114.942 114.554 0.145 0.000 3.056 318 T HA 0.371 4.719 4.350 -0.004 0.000 0.243 318 T C 1.078 175.927 174.700 0.248 0.000 0.995 318 T CA 0.690 62.911 62.100 0.203 0.000 1.091 318 T CB -0.408 68.593 68.868 0.221 0.000 0.990 318 T HN 0.943 nan 8.240 nan 0.000 0.464 319 G N 1.920 110.852 108.800 0.221 0.000 2.531 319 G HA2 0.660 4.617 3.960 -0.004 0.000 0.281 319 G HA3 0.660 4.617 3.960 -0.004 0.000 0.281 319 G C -0.199 174.429 174.900 -0.455 0.000 1.382 319 G CA -0.997 44.075 45.100 -0.046 0.000 1.045 319 G HN 0.647 nan 8.290 nan 0.000 0.533 320 L N -2.168 118.645 121.223 -0.683 0.000 2.569 320 L HA 0.655 4.993 4.340 -0.004 0.000 0.247 320 L C 0.887 177.609 176.870 -0.247 0.000 1.135 320 L CA -1.226 53.275 54.840 -0.565 0.000 0.812 320 L CB 0.567 42.234 42.059 -0.653 0.000 1.431 320 L HN 0.367 nan 8.230 nan 0.000 0.499 321 R N 1.427 121.798 120.500 -0.215 0.000 2.458 321 R HA 0.016 4.354 4.340 -0.004 0.000 0.303 321 R C -0.437 175.806 176.300 -0.094 0.000 1.013 321 R CA -0.133 55.886 56.100 -0.135 0.000 1.026 321 R CB 0.062 30.280 30.300 -0.137 0.000 0.948 321 R HN 0.640 nan 8.270 nan 0.000 0.417 322 N N 3.589 122.250 118.700 -0.065 0.000 2.411 322 N HA 0.082 4.820 4.740 -0.004 0.000 0.259 322 N C -1.051 174.443 175.510 -0.025 0.000 1.103 322 N CA -0.099 52.922 53.050 -0.049 0.000 0.954 322 N CB 1.150 39.599 38.487 -0.065 0.000 1.085 322 N HN 0.352 nan 8.380 nan 0.000 0.485 323 V N 5.470 125.387 119.914 0.006 0.000 2.656 323 V HA 0.267 4.385 4.120 -0.004 0.000 0.312 323 V C -2.170 173.919 176.094 -0.007 0.000 1.181 323 V CA -1.131 61.180 62.300 0.019 0.000 1.250 323 V CB 0.615 32.492 31.823 0.090 0.000 1.468 323 V HN 0.554 nan 8.190 nan 0.000 0.651 324 P HA 0.416 nan 4.420 nan 0.000 0.270 324 P C 0.494 177.775 177.300 -0.032 0.000 1.223 324 P CA 1.406 64.476 63.100 -0.050 0.000 0.785 324 P CB 0.318 31.984 31.700 -0.056 0.000 0.923 331 L N -0.323 120.898 121.223 -0.004 0.000 2.341 331 L HA 0.507 4.844 4.340 -0.004 0.000 0.214 331 L C 1.519 178.196 176.870 -0.322 0.000 1.115 331 L CA 1.486 56.237 54.840 -0.149 0.000 0.820 331 L CB -0.188 41.769 42.059 -0.170 0.000 0.944 331 L HN 0.356 nan 8.230 nan 0.000 0.452 332 F N -0.657 119.279 119.950 -0.024 0.000 2.661 332 F HA 0.409 4.935 4.527 -0.003 0.000 0.306 332 F C 1.728 177.540 175.800 0.021 0.000 1.094 332 F CA 0.150 58.148 58.000 -0.004 0.000 1.254 332 F CB -0.181 38.807 39.000 -0.021 0.000 1.040 332 F HN 0.038 nan 8.300 nan 0.000 0.562 333 G N 0.914 109.779 108.800 0.109 0.000 2.321 333 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.287 333 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.287 333 G C 0.967 175.897 174.900 0.050 0.000 1.018 333 G CA 0.586 45.736 45.100 0.083 0.000 0.855 333 G HN 0.569 nan 8.290 nan 0.000 0.507 334 A N -0.552 122.216 122.820 -0.086 0.000 2.051 334 A HA 0.637 4.955 4.320 -0.004 0.000 0.218 334 A C 1.238 178.578 177.584 -0.407 0.000 1.575 334 A CA 0.554 52.333 52.037 -0.430 0.000 0.700 334 A CB 0.116 18.933 19.000 -0.306 0.000 1.245 334 A HN 0.672 nan 8.150 nan 0.000 0.536 335 I N 0.451 120.797 120.570 -0.374 0.000 2.668 335 I HA 0.207 4.374 4.170 -0.004 0.000 0.285 335 I C 1.325 177.267 176.117 -0.291 0.000 1.168 335 I CA 0.740 61.692 61.300 -0.580 0.000 1.424 335 I CB 0.603 38.126 38.000 -0.794 0.000 1.377 335 I HN 0.688 nan 8.210 nan 0.000 0.560 336 A N 4.318 127.069 122.820 -0.115 0.000 2.979 336 A HA -0.178 4.140 4.320 -0.004 0.000 0.260 336 A C 1.007 178.560 177.584 -0.053 0.000 1.282 336 A CA 1.135 53.147 52.037 -0.041 0.000 0.971 336 A CB -2.156 16.805 19.000 -0.065 0.000 1.124 336 A HN 0.965 nan 8.150 nan 0.000 0.826 337 G N -1.118 107.624 108.800 -0.098 0.000 3.345 337 G HA2 0.487 4.445 3.960 -0.004 0.000 0.202 337 G HA3 0.487 4.445 3.960 -0.004 0.000 0.202 337 G C 0.787 175.661 174.900 -0.043 0.000 1.740 337 G CA 0.272 45.338 45.100 -0.057 0.000 0.806 337 G HN 1.085 nan 8.290 nan 0.000 0.718 338 F N 0.266 120.177 119.950 -0.064 0.000 2.325 338 F HA 0.407 4.931 4.527 -0.004 0.000 0.299 338 F C 1.017 176.757 175.800 -0.099 0.000 1.090 338 F CA -0.056 57.889 58.000 -0.092 0.000 1.392 338 F CB -0.275 38.643 39.000 -0.136 0.000 1.053 338 F HN -0.123 nan 8.300 nan 0.000 0.521 339 I N 2.382 122.528 120.570 -0.708 0.000 2.256 339 I HA 0.068 4.235 4.170 -0.004 0.000 0.294 339 I C 0.729 176.748 176.117 -0.164 0.000 1.127 339 I CA 0.060 61.129 61.300 -0.384 0.000 1.247 339 I CB 0.601 38.340 38.000 -0.436 0.000 1.460 339 I HN 0.241 nan 8.210 nan 0.000 0.511 340 E N 3.911 124.050 120.200 -0.102 0.000 2.268 340 E HA 0.006 4.354 4.350 -0.004 0.000 0.195 340 E C 1.074 177.654 176.600 -0.032 0.000 0.995 340 E CA 0.213 56.588 56.400 -0.042 0.000 0.836 340 E CB 0.214 29.900 29.700 -0.022 0.000 0.763 340 E HN 0.757 nan 8.360 nan 0.000 0.491 341 G N -0.031 108.669 108.800 -0.167 0.000 2.680 341 G HA2 0.539 4.496 3.960 -0.004 0.000 0.290 341 G HA3 0.539 4.496 3.960 -0.004 0.000 0.290 341 G C -0.748 173.650 174.900 -0.836 0.000 1.355 341 G CA -0.399 44.547 45.100 -0.256 0.000 0.903 341 G HN 0.108 nan 8.290 nan 0.000 0.474 342 G N -1.305 107.145 108.800 -0.584 0.000 2.437 342 G HA2 0.492 4.450 3.960 -0.004 0.000 0.319 342 G HA3 0.492 4.450 3.960 -0.004 0.000 0.319 342 G C -1.059 173.666 174.900 -0.293 0.000 1.158 342 G CA -0.540 44.131 45.100 -0.715 0.000 0.899 342 G HN 0.389 nan 8.290 nan 0.000 0.502 343 W N 1.475 122.603 121.300 -0.286 0.000 2.298 343 W HA 0.321 4.979 4.660 -0.003 0.000 0.327 343 W C 1.163 177.506 176.519 -0.293 0.000 0.988 343 W CA -1.028 56.172 57.345 -0.242 0.000 1.448 343 W CB 0.488 29.838 29.460 -0.184 0.000 1.243 343 W HN 0.745 nan 8.180 nan 0.000 0.388 344 Q N 1.415 121.175 119.800 -0.067 0.000 2.291 344 Q HA -0.095 4.243 4.340 -0.004 0.000 0.206 344 Q C 1.916 177.837 176.000 -0.132 0.000 0.976 344 Q CA 1.379 57.098 55.803 -0.140 0.000 0.875 344 Q CB -0.013 28.664 28.738 -0.101 0.000 0.927 344 Q HN 0.631 nan 8.270 nan 0.000 0.450 345 G N 0.314 108.943 108.800 -0.284 0.000 3.026 345 G HA2 0.072 4.030 3.960 -0.004 0.000 0.208 345 G HA3 0.072 4.030 3.960 -0.004 0.000 0.208 345 G C 0.345 174.933 174.900 -0.519 0.000 1.169 345 G CA -0.341 44.484 45.100 -0.457 0.000 0.788 345 G HN 0.153 nan 8.290 nan 0.000 0.533 346 M N 1.964 121.427 119.600 -0.229 0.000 2.036 346 M HA 0.324 4.802 4.480 -0.004 0.000 0.337 346 M C 0.761 177.175 176.300 0.191 0.000 1.012 346 M CA -0.493 54.833 55.300 0.044 0.000 0.962 346 M CB 1.559 34.340 32.600 0.302 0.000 1.423 346 M HN -0.018 nan 8.290 nan 0.000 0.405 347 V N 1.125 121.096 119.914 0.095 0.000 3.643 347 V HA 0.185 4.302 4.120 -0.004 0.000 0.280 347 V C 0.947 177.012 176.094 -0.049 0.000 1.351 347 V CA 0.729 63.056 62.300 0.045 0.000 1.073 347 V CB -0.042 31.808 31.823 0.045 0.000 0.863 347 V HN 0.819 nan 8.190 nan 0.000 0.436 348 D N 0.678 121.067 120.400 -0.019 0.000 2.349 348 D HA 0.384 5.021 4.640 -0.004 0.000 0.214 348 D C 0.878 177.112 176.300 -0.110 0.000 1.063 348 D CA 1.013 54.978 54.000 -0.059 0.000 0.847 348 D CB 1.028 41.825 40.800 -0.005 0.000 0.933 348 D HN 0.668 nan 8.370 nan 0.000 0.513 349 G N -1.110 107.619 108.800 -0.118 0.000 2.559 349 G HA2 0.230 4.188 3.960 -0.004 0.000 0.291 349 G HA3 0.230 4.188 3.960 -0.004 0.000 0.291 349 G C -0.813 174.006 174.900 -0.135 0.000 1.424 349 G CA -0.740 44.262 45.100 -0.162 0.000 0.786 349 G HN -0.091 nan 8.290 nan 0.000 0.485 350 W N -0.297 120.812 121.300 -0.320 0.000 2.494 350 W HA 0.261 4.920 4.660 -0.003 0.000 0.286 350 W C 0.098 176.345 176.519 -0.453 0.000 1.218 350 W CA 0.602 57.641 57.345 -0.510 0.000 1.313 350 W CB -0.272 28.645 29.460 -0.906 0.000 1.105 350 W HN 0.398 nan 8.180 nan 0.000 0.561 351 Y N -0.914 119.558 120.300 0.287 0.000 2.477 351 Y HA 0.698 5.245 4.550 -0.004 0.000 0.347 351 Y C 0.649 176.591 175.900 0.069 0.000 0.981 351 Y CA -0.677 57.506 58.100 0.138 0.000 1.033 351 Y CB 1.336 39.837 38.460 0.068 0.000 1.245 351 Y HN -0.136 nan 8.280 nan 0.000 0.455 352 G N 0.536 109.435 108.800 0.165 0.000 2.694 352 G HA2 0.523 4.480 3.960 -0.004 0.000 0.246 352 G HA3 0.523 4.480 3.960 -0.004 0.000 0.246 352 G C -2.202 172.666 174.900 -0.053 0.000 1.205 352 G CA -0.776 44.331 45.100 0.010 0.000 0.891 352 G HN 0.438 nan 8.290 nan 0.000 0.515 353 Y N -1.746 118.898 120.300 0.574 0.000 2.602 353 Y HA 0.661 5.209 4.550 -0.004 0.000 0.342 353 Y C 0.912 177.060 175.900 0.413 0.000 1.029 353 Y CA -0.489 57.931 58.100 0.532 0.000 1.080 353 Y CB 2.463 41.109 38.460 0.310 0.000 1.284 353 Y HN 0.755 nan 8.280 nan 0.000 0.485 354 H N -0.263 118.990 119.070 0.304 0.000 2.336 354 H HA 0.113 4.667 4.556 -0.004 0.000 0.307 354 H C -0.466 174.806 175.328 -0.093 0.000 1.056 354 H CA 1.395 57.299 56.048 -0.240 0.000 1.471 354 H CB 0.345 29.741 29.762 -0.609 0.000 1.502 354 H HN 0.688 nan 8.280 nan 0.000 0.630 355 H N 0.099 119.160 119.070 -0.015 0.000 3.897 355 H HA -0.148 4.405 4.556 -0.004 0.000 0.298 355 H C -1.525 173.678 175.328 -0.209 0.000 0.767 355 H CA 0.566 56.557 56.048 -0.095 0.000 0.870 355 H CB -1.455 28.228 29.762 -0.132 0.000 1.357 355 H HN 0.369 nan 8.280 nan 0.000 0.324 356 S N 3.722 119.353 115.700 -0.116 0.000 2.578 356 S HA 0.671 5.139 4.470 -0.004 0.000 0.301 356 S C -0.489 174.063 174.600 -0.079 0.000 1.091 356 S CA -0.325 57.782 58.200 -0.155 0.000 1.032 356 S CB 1.614 64.803 63.200 -0.018 0.000 1.064 356 S HN 0.807 nan 8.310 nan 0.000 0.508 357 N N 0.971 119.617 118.700 -0.090 0.000 3.171 357 N HA 0.131 4.868 4.740 -0.004 0.000 0.239 357 N C -1.742 173.736 175.510 -0.053 0.000 1.275 357 N CA -0.453 52.566 53.050 -0.052 0.000 0.920 357 N CB 1.393 39.900 38.487 0.033 0.000 1.554 357 N HN 0.659 nan 8.380 nan 0.000 0.504 358 D N 0.262 120.634 120.400 -0.046 0.000 2.344 358 D HA 0.080 4.718 4.640 -0.004 0.000 0.242 358 D C 0.406 176.688 176.300 -0.030 0.000 1.159 358 D CA 0.627 54.606 54.000 -0.036 0.000 0.859 358 D CB 0.136 40.919 40.800 -0.029 0.000 0.925 358 D HN 0.483 nan 8.370 nan 0.000 0.510 359 Q N -0.271 119.513 119.800 -0.027 0.000 2.140 359 Q HA 0.369 4.706 4.340 -0.004 0.000 0.227 359 Q C 0.376 176.367 176.000 -0.015 0.000 0.798 359 Q CA -0.089 55.703 55.803 -0.017 0.000 0.987 359 Q CB 1.773 30.504 28.738 -0.013 0.000 1.161 359 Q HN 0.317 nan 8.270 nan 0.000 0.480 360 G N 0.455 109.230 108.800 -0.041 0.000 2.362 360 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.656 360 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.656 360 G C -0.652 174.112 174.900 -0.226 0.000 1.376 360 G CA -0.750 44.296 45.100 -0.090 0.000 0.971 360 G HN 0.005 nan 8.290 nan 0.000 0.636 361 S N -1.134 114.391 115.700 -0.291 0.000 2.598 361 S HA 0.892 5.360 4.470 -0.004 0.000 0.267 361 S C 0.750 174.955 174.600 -0.658 0.000 1.189 361 S CA 0.759 58.627 58.200 -0.552 0.000 1.010 361 S CB 1.096 64.105 63.200 -0.318 0.000 1.084 361 S HN 2.431 nan 8.310 nan 0.000 0.541 362 G N -0.128 108.132 108.800 -0.900 0.000 2.326 362 G HA2 0.233 4.190 3.960 -0.004 0.000 0.299 362 G HA3 0.233 4.190 3.960 -0.004 0.000 0.299 362 G C -1.493 173.062 174.900 -0.576 0.000 1.643 362 G CA -1.056 43.731 45.100 -0.522 0.000 0.916 362 G HN 0.403 nan 8.290 nan 0.000 0.700 363 Y N 0.285 120.482 120.300 -0.171 0.000 2.299 363 Y HA 0.600 5.148 4.550 -0.004 0.000 0.335 363 Y C 0.979 176.934 175.900 0.091 0.000 1.287 363 Y CA 0.878 58.954 58.100 -0.040 0.000 1.424 363 Y CB 1.643 40.113 38.460 0.016 0.000 1.326 363 Y HN 1.275 nan 8.280 nan 0.000 0.567 364 A N 0.618 123.665 122.820 0.379 0.000 2.530 364 A HA 0.683 5.001 4.320 -0.004 0.000 0.297 364 A C -1.379 176.442 177.584 0.394 0.000 1.059 364 A CA -0.434 51.803 52.037 0.332 0.000 0.782 364 A CB 0.108 19.285 19.000 0.296 0.000 1.301 364 A HN 0.922 nan 8.150 nan 0.000 0.394 365 A N 1.744 124.734 122.820 0.283 0.000 2.331 365 A HA 0.584 4.902 4.320 -0.004 0.000 0.283 365 A C -0.038 177.699 177.584 0.255 0.000 1.142 365 A CA -0.044 52.135 52.037 0.237 0.000 0.812 365 A CB 0.141 19.224 19.000 0.138 0.000 1.074 365 A HN 0.923 nan 8.150 nan 0.000 0.497 366 D N 1.828 122.365 120.400 0.228 0.000 2.342 366 D HA 0.147 4.784 4.640 -0.004 0.000 0.260 366 D C 1.028 177.451 176.300 0.205 0.000 1.278 366 D CA 0.363 54.527 54.000 0.273 0.000 0.910 366 D CB 0.472 41.376 40.800 0.173 0.000 1.079 366 D HN 0.509 nan 8.370 nan 0.000 0.496 367 K N 2.669 123.169 120.400 0.168 0.000 2.155 367 K HA -0.118 4.200 4.320 -0.004 0.000 0.203 367 K C 1.564 178.232 176.600 0.113 0.000 1.052 367 K CA 0.565 56.915 56.287 0.105 0.000 0.948 367 K CB 0.196 32.736 32.500 0.066 0.000 0.728 367 K HN 0.532 nan 8.250 nan 0.000 0.448 368 E N 0.962 121.241 120.200 0.132 0.000 2.023 368 E HA -0.202 4.146 4.350 -0.004 0.000 0.196 368 E C 1.968 178.658 176.600 0.150 0.000 1.003 368 E CA 2.095 58.568 56.400 0.122 0.000 0.809 368 E CB 0.089 29.857 29.700 0.114 0.000 0.755 368 E HN 0.274 nan 8.360 nan 0.000 0.449 369 S N -0.699 115.110 115.700 0.182 0.000 2.387 369 S HA -0.107 4.361 4.470 -0.004 0.000 0.226 369 S C 2.104 176.932 174.600 0.380 0.000 1.026 369 S CA 1.367 59.701 58.200 0.224 0.000 0.972 369 S CB -0.644 62.650 63.200 0.155 0.000 0.814 369 S HN 0.213 nan 8.310 nan 0.000 0.477 370 T N 1.835 116.615 114.554 0.376 0.000 2.778 370 T HA -0.153 4.195 4.350 -0.004 0.000 0.269 370 T C 1.892 176.728 174.700 0.226 0.000 1.050 370 T CA 1.852 64.124 62.100 0.285 0.000 1.137 370 T CB -0.416 68.495 68.868 0.071 0.000 0.860 370 T HN 0.480 nan 8.240 nan 0.000 0.468 371 Q N 1.409 121.313 119.800 0.174 0.000 2.033 371 Q HA 0.033 4.371 4.340 -0.004 0.000 0.196 371 Q C 2.199 178.349 176.000 0.250 0.000 0.970 371 Q CA 1.592 57.493 55.803 0.162 0.000 0.828 371 Q CB -0.378 28.417 28.738 0.095 0.000 0.895 371 Q HN 0.297 nan 8.270 nan 0.000 0.440 372 K N -0.039 120.497 120.400 0.228 0.000 2.107 372 K HA -0.190 4.128 4.320 -0.004 0.000 0.211 372 K C 1.740 178.542 176.600 0.337 0.000 1.049 372 K CA 1.923 58.351 56.287 0.234 0.000 0.927 372 K CB -0.690 31.925 32.500 0.192 0.000 0.714 372 K HN 0.291 nan 8.250 nan 0.000 0.452 373 A N -0.642 122.448 122.820 0.451 0.000 1.898 373 A HA -0.017 4.301 4.320 -0.004 0.000 0.214 373 A C 2.115 180.096 177.584 0.662 0.000 1.183 373 A CA 1.080 53.508 52.037 0.651 0.000 0.622 373 A CB -0.780 18.663 19.000 0.740 0.000 0.824 373 A HN 0.438 nan 8.150 nan 0.000 0.444 374 F N 1.533 121.729 119.950 0.409 0.000 2.091 374 F HA -0.245 4.279 4.527 -0.004 0.000 0.299 374 F C 1.802 177.692 175.800 0.150 0.000 1.103 374 F CA 2.287 60.410 58.000 0.206 0.000 1.228 374 F CB -0.255 38.712 39.000 -0.055 0.000 0.984 374 F HN 0.253 nan 8.300 nan 0.000 0.477 375 D N 0.001 120.532 120.400 0.219 0.000 2.106 375 D HA -0.166 4.472 4.640 -0.004 0.000 0.191 375 D C 2.498 178.788 176.300 -0.016 0.000 0.997 375 D CA 1.668 55.713 54.000 0.074 0.000 0.834 375 D CB -1.202 39.674 40.800 0.127 0.000 0.956 375 D HN 0.428 nan 8.370 nan 0.000 0.448 376 G N 0.622 109.446 108.800 0.040 0.000 2.442 376 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.219 376 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.219 376 G C 1.514 176.308 174.900 -0.176 0.000 1.141 376 G CA 0.332 45.376 45.100 -0.094 0.000 0.763 376 G HN 0.173 nan 8.290 nan 0.000 0.554 377 I N 1.359 121.877 120.570 -0.087 0.000 2.353 377 I HA -0.061 4.106 4.170 -0.004 0.000 0.248 377 I C 2.882 178.908 176.117 -0.152 0.000 1.119 377 I CA 1.143 62.392 61.300 -0.085 0.000 1.417 377 I CB -1.418 36.653 38.000 0.118 0.000 1.078 377 I HN 0.094 nan 8.210 nan 0.000 0.421 378 T N 1.636 116.028 114.554 -0.270 0.000 2.684 378 T HA -0.177 4.171 4.350 -0.004 0.000 0.267 378 T C 1.761 176.371 174.700 -0.152 0.000 1.036 378 T CA 1.607 63.541 62.100 -0.276 0.000 1.148 378 T CB -0.243 68.410 68.868 -0.359 0.000 0.863 378 T HN 0.258 nan 8.240 nan 0.000 0.436 379 N N 0.826 119.449 118.700 -0.129 0.000 2.120 379 N HA -0.064 4.674 4.740 -0.004 0.000 0.188 379 N C 1.795 177.251 175.510 -0.091 0.000 1.024 379 N CA 1.013 54.007 53.050 -0.094 0.000 0.852 379 N CB -0.310 38.126 38.487 -0.084 0.000 1.003 379 N HN 0.462 nan 8.380 nan 0.000 0.424 380 K N 1.038 121.371 120.400 -0.112 0.000 2.001 380 K HA -0.113 4.205 4.320 -0.004 0.000 0.214 380 K C 1.839 178.402 176.600 -0.062 0.000 1.050 380 K CA 1.397 57.626 56.287 -0.096 0.000 0.934 380 K CB -0.196 32.231 32.500 -0.121 0.000 0.718 380 K HN -0.106 nan 8.250 nan 0.000 0.443 381 V N 2.219 122.098 119.914 -0.059 0.000 2.282 381 V HA -0.312 3.805 4.120 -0.004 0.000 0.249 381 V C 2.044 178.113 176.094 -0.041 0.000 1.057 381 V CA 2.214 64.491 62.300 -0.039 0.000 1.032 381 V CB -0.780 31.019 31.823 -0.041 0.000 0.645 381 V HN 0.428 nan 8.190 nan 0.000 0.447 382 N N 0.042 118.710 118.700 -0.053 0.000 2.188 382 N HA -0.105 4.633 4.740 -0.004 0.000 0.184 382 N C 2.101 177.586 175.510 -0.042 0.000 1.018 382 N CA 1.589 54.610 53.050 -0.047 0.000 0.858 382 N CB -0.460 37.998 38.487 -0.049 0.000 0.989 382 N HN 0.432 nan 8.380 nan 0.000 0.426 383 S N 0.305 115.981 115.700 -0.040 0.000 2.359 383 S HA -0.080 4.387 4.470 -0.004 0.000 0.224 383 S C 2.200 176.786 174.600 -0.022 0.000 1.035 383 S CA 0.887 59.069 58.200 -0.030 0.000 1.018 383 S CB -0.410 62.771 63.200 -0.032 0.000 0.876 383 S HN 0.089 nan 8.310 nan 0.000 0.448 384 V N 1.646 121.549 119.914 -0.018 0.000 2.407 384 V HA -0.144 3.974 4.120 -0.004 0.000 0.248 384 V C 1.963 178.029 176.094 -0.048 0.000 1.055 384 V CA 1.520 63.817 62.300 -0.005 0.000 1.049 384 V CB -0.545 31.291 31.823 0.021 0.000 0.662 384 V HN 0.441 nan 8.190 nan 0.000 0.455 385 I N 0.239 120.774 120.570 -0.058 0.000 2.339 385 I HA -0.145 4.022 4.170 -0.004 0.000 0.245 385 I C 2.554 178.616 176.117 -0.092 0.000 1.096 385 I CA 1.478 62.724 61.300 -0.090 0.000 1.408 385 I CB -0.329 37.630 38.000 -0.070 0.000 1.092 385 I HN 0.462 nan 8.210 nan 0.000 0.423 386 E N 0.801 120.963 120.200 -0.063 0.000 2.371 386 E HA -0.113 4.235 4.350 -0.004 0.000 0.194 386 E C 1.357 177.929 176.600 -0.047 0.000 1.012 386 E CA 0.452 56.819 56.400 -0.054 0.000 0.860 386 E CB 0.001 29.677 29.700 -0.040 0.000 0.811 386 E HN 0.231 nan 8.360 nan 0.000 0.502 387 K N 0.684 121.060 120.400 -0.041 0.000 2.487 387 K HA 0.097 4.414 4.320 -0.004 0.000 0.192 387 K C 0.443 177.028 176.600 -0.025 0.000 1.027 387 K CA 0.000 56.275 56.287 -0.020 0.000 1.054 387 K CB -0.004 32.498 32.500 0.003 0.000 0.824 387 K HN 0.229 nan 8.250 nan 0.000 0.510 388 M N 2.349 121.903 119.600 -0.076 0.000 2.261 388 M HA 0.119 4.597 4.480 -0.004 0.000 0.349 388 M C -0.478 175.762 176.300 -0.100 0.000 1.305 388 M CA -0.895 54.332 55.300 -0.121 0.000 1.240 388 M CB -0.053 32.387 32.600 -0.267 0.000 1.394 388 M HN -0.133 nan 8.290 nan 0.000 0.438 389 N N 2.725 121.398 118.700 -0.044 0.000 2.492 389 N HA 0.208 4.946 4.740 -0.004 0.000 0.262 389 N C -1.245 174.231 175.510 -0.058 0.000 1.202 389 N CA 0.420 53.452 53.050 -0.030 0.000 0.926 389 N CB 0.680 39.175 38.487 0.013 0.000 1.078 389 N HN 0.677 nan 8.380 nan 0.000 0.454 390 T N 2.658 117.179 114.554 -0.055 0.000 3.031 390 T HA 0.272 4.620 4.350 -0.004 0.000 0.305 390 T C -1.251 173.430 174.700 -0.033 0.000 0.985 390 T CA -0.777 61.280 62.100 -0.070 0.000 1.008 390 T CB 0.237 69.039 68.868 -0.109 0.000 1.005 390 T HN 0.594 nan 8.240 nan 0.000 0.444 391 Q N 3.525 123.316 119.800 -0.016 0.000 2.306 391 Q HA 0.509 4.847 4.340 -0.004 0.000 0.269 391 Q C -0.688 175.345 176.000 0.055 0.000 1.053 391 Q CA -1.078 54.746 55.803 0.035 0.000 0.879 391 Q CB 1.823 30.592 28.738 0.052 0.000 1.344 391 Q HN 0.699 nan 8.270 nan 0.000 0.464 392 F N 0.779 120.706 119.950 -0.039 0.000 2.466 392 F HA 0.351 4.876 4.527 -0.004 0.000 0.363 392 F C -0.049 175.731 175.800 -0.034 0.000 1.109 392 F CA 0.233 58.206 58.000 -0.044 0.000 1.161 392 F CB 0.082 39.059 39.000 -0.039 0.000 1.117 392 F HN 0.752 nan 8.300 nan 0.000 0.539 393 E N 3.573 123.706 120.200 -0.111 0.000 2.336 393 E HA 0.710 5.058 4.350 -0.004 0.000 0.267 393 E C -0.395 176.124 176.600 -0.134 0.000 0.906 393 E CA -0.275 56.127 56.400 0.003 0.000 0.781 393 E CB 1.552 31.247 29.700 -0.009 0.000 1.261 393 E HN 0.789 nan 8.360 nan 0.000 0.436 394 A N -0.318 122.512 122.820 0.017 0.000 2.085 394 A HA 0.442 4.759 4.320 -0.004 0.000 0.208 394 A C 1.835 179.398 177.584 -0.035 0.000 1.191 394 A CA 1.652 53.680 52.037 -0.015 0.000 0.799 394 A CB -0.292 18.766 19.000 0.095 0.000 0.877 394 A HN 1.568 nan 8.150 nan 0.000 0.473 395 V N -1.230 118.684 119.914 0.000 0.000 0.524 395 V HA -0.317 3.800 4.120 -0.004 0.000 0.092 395 V C 1.478 177.579 176.094 0.011 0.000 2.204 395 V CA 1.667 63.972 62.300 0.009 0.000 3.556 395 V CB -2.176 29.637 31.823 -0.017 0.000 0.846 395 V HN 1.086 nan 8.190 nan 0.000 0.884 396 G N 2.403 111.192 108.800 -0.018 0.000 2.358 396 G HA2 0.485 4.443 3.960 -0.004 0.000 0.273 396 G HA3 0.485 4.443 3.960 -0.004 0.000 0.273 396 G C -0.366 174.496 174.900 -0.064 0.000 1.215 396 G CA 0.010 45.093 45.100 -0.027 0.000 0.910 396 G HN 0.381 nan 8.290 nan 0.000 0.467 397 K N 1.372 121.700 120.400 -0.119 0.000 2.306 397 K HA 0.458 4.776 4.320 -0.004 0.000 0.236 397 K C -0.396 175.895 176.600 -0.515 0.000 1.013 397 K CA -0.738 55.355 56.287 -0.324 0.000 0.857 397 K CB 2.129 34.389 32.500 -0.399 0.000 1.214 397 K HN 0.462 nan 8.250 nan 0.000 0.449 398 E N 1.322 121.074 120.200 -0.747 0.000 2.176 398 E HA 0.452 4.799 4.350 -0.004 0.000 0.267 398 E C -0.884 175.273 176.600 -0.738 0.000 0.893 398 E CA -0.500 55.565 56.400 -0.558 0.000 0.761 398 E CB 1.116 30.627 29.700 -0.315 0.000 1.133 398 E HN 0.250 nan 8.360 nan 0.000 0.409 399 F N 0.077 120.030 119.950 0.006 0.000 2.613 399 F HA 0.282 4.806 4.527 -0.004 0.000 0.310 399 F C 0.666 176.488 175.800 0.036 0.000 1.085 399 F CA -0.924 57.087 58.000 0.018 0.000 0.945 399 F CB 1.643 40.653 39.000 0.016 0.000 1.298 399 F HN 0.277 nan 8.300 nan 0.000 0.455 400 S N 0.294 116.158 115.700 0.273 0.000 2.730 400 S HA 0.362 4.830 4.470 -0.004 0.000 0.284 400 S C 0.491 175.167 174.600 0.127 0.000 1.153 400 S CA -0.618 57.686 58.200 0.173 0.000 0.995 400 S CB 1.005 64.299 63.200 0.157 0.000 1.058 400 S HN 0.538 nan 8.310 nan 0.000 0.552 401 N N 0.351 119.110 118.700 0.098 0.000 2.443 401 N HA 0.044 4.782 4.740 -0.004 0.000 0.184 401 N C 0.710 176.249 175.510 0.048 0.000 1.037 401 N CA 0.909 54.000 53.050 0.067 0.000 0.896 401 N CB -0.607 37.915 38.487 0.059 0.000 0.959 401 N HN 0.576 nan 8.380 nan 0.000 0.442 402 L N 0.104 121.359 121.223 0.053 0.000 2.872 402 L HA 0.245 4.583 4.340 -0.004 0.000 0.245 402 L C 0.125 177.006 176.870 0.018 0.000 1.211 402 L CA 0.180 55.040 54.840 0.033 0.000 1.013 402 L CB 0.182 42.264 42.059 0.039 0.000 1.326 402 L HN 0.053 nan 8.230 nan 0.000 0.525 403 E N -0.371 119.835 120.200 0.010 0.000 2.887 403 E HA 0.149 4.496 4.350 -0.004 0.000 0.206 403 E C 1.118 177.632 176.600 -0.144 0.000 0.983 403 E CA -0.213 56.155 56.400 -0.053 0.000 1.141 403 E CB 0.669 30.372 29.700 0.006 0.000 1.061 403 E HN 0.283 nan 8.360 nan 0.000 0.468 404 R N 0.510 120.960 120.500 -0.083 0.000 2.096 404 R HA -0.049 4.289 4.340 -0.004 0.000 0.235 404 R C 2.042 178.261 176.300 -0.135 0.000 1.127 404 R CA 0.990 57.034 56.100 -0.093 0.000 0.968 404 R CB -0.008 30.268 30.300 -0.040 0.000 0.861 404 R HN 0.081 nan 8.270 nan 0.000 0.440 405 R N 0.502 120.930 120.500 -0.120 0.000 2.080 405 R HA -0.154 4.184 4.340 -0.004 0.000 0.236 405 R C 2.332 178.518 176.300 -0.189 0.000 1.137 405 R CA 1.436 57.464 56.100 -0.120 0.000 0.943 405 R CB -0.485 29.765 30.300 -0.083 0.000 0.846 405 R HN 0.097 nan 8.270 nan 0.000 0.431 406 L N 1.416 122.484 121.223 -0.258 0.000 2.083 406 L HA -0.179 4.159 4.340 -0.004 0.000 0.209 406 L C 2.158 178.601 176.870 -0.711 0.000 1.083 406 L CA 1.876 56.488 54.840 -0.380 0.000 0.752 406 L CB -0.471 41.374 42.059 -0.357 0.000 0.899 406 L HN 0.215 nan 8.230 nan 0.000 0.433 407 E N -0.566 119.082 120.200 -0.920 0.000 2.051 407 E HA -0.301 4.046 4.350 -0.004 0.000 0.192 407 E C 1.981 178.403 176.600 -0.296 0.000 0.991 407 E CA 1.491 57.375 56.400 -0.861 0.000 0.799 407 E CB -0.398 29.057 29.700 -0.409 0.000 0.748 407 E HN 0.667 nan 8.360 nan 0.000 0.449 408 N N 0.224 118.803 118.700 -0.202 0.000 2.573 408 N HA -0.112 4.626 4.740 -0.004 0.000 0.187 408 N C 1.888 177.352 175.510 -0.077 0.000 1.107 408 N CA 0.081 53.073 53.050 -0.096 0.000 0.918 408 N CB 0.091 38.533 38.487 -0.075 0.000 0.966 408 N HN 0.301 nan 8.380 nan 0.000 0.448 409 L N 0.591 121.749 121.223 -0.107 0.000 2.034 409 L HA -0.123 4.215 4.340 -0.004 0.000 0.203 409 L C 2.151 179.016 176.870 -0.009 0.000 1.074 409 L CA 1.043 55.847 54.840 -0.059 0.000 0.748 409 L CB -0.586 41.432 42.059 -0.069 0.000 0.905 409 L HN 0.148 nan 8.230 nan 0.000 0.439 410 N N 0.134 118.842 118.700 0.014 0.000 2.133 410 N HA -0.334 4.403 4.740 -0.004 0.000 0.193 410 N C 1.741 177.314 175.510 0.106 0.000 1.012 410 N CA 2.079 55.198 53.050 0.114 0.000 0.871 410 N CB -0.010 38.628 38.487 0.251 0.000 1.011 410 N HN 0.154 nan 8.380 nan 0.000 0.435 411 K N 1.031 121.472 120.400 0.068 0.000 1.991 411 K HA -0.086 4.231 4.320 -0.004 0.000 0.207 411 K C 1.877 178.502 176.600 0.042 0.000 1.045 411 K CA 1.432 57.756 56.287 0.063 0.000 0.937 411 K CB -0.413 32.112 32.500 0.042 0.000 0.720 411 K HN 0.066 nan 8.250 nan 0.000 0.438 412 K N 0.434 120.840 120.400 0.010 0.000 2.293 412 K HA -0.173 4.144 4.320 -0.004 0.000 0.204 412 K C 1.994 178.580 176.600 -0.024 0.000 1.045 412 K CA 1.826 58.105 56.287 -0.013 0.000 0.933 412 K CB -0.206 32.275 32.500 -0.031 0.000 0.736 412 K HN 0.418 nan 8.250 nan 0.000 0.463 413 M N -0.416 119.188 119.600 0.008 0.000 2.155 413 M HA -0.072 4.405 4.480 -0.004 0.000 0.258 413 M C 1.737 178.086 176.300 0.081 0.000 1.092 413 M CA 1.709 57.008 55.300 -0.001 0.000 1.153 413 M CB -0.109 32.537 32.600 0.077 0.000 1.316 413 M HN 0.053 nan 8.290 nan 0.000 0.431 414 E N 1.049 121.363 120.200 0.190 0.000 2.219 414 E HA -0.224 4.124 4.350 -0.004 0.000 0.198 414 E C 1.419 178.156 176.600 0.228 0.000 0.998 414 E CA 1.631 58.201 56.400 0.282 0.000 0.818 414 E CB -0.175 29.653 29.700 0.214 0.000 0.741 414 E HN 0.507 nan 8.360 nan 0.000 0.477 415 D N -1.355 119.118 120.400 0.121 0.000 2.144 415 D HA -0.070 4.567 4.640 -0.004 0.000 0.200 415 D C 1.817 178.139 176.300 0.037 0.000 0.978 415 D CA 1.360 55.409 54.000 0.080 0.000 0.833 415 D CB -0.521 40.299 40.800 0.033 0.000 0.961 415 D HN 0.324 nan 8.370 nan 0.000 0.470 416 G N -0.886 107.882 108.800 -0.054 0.000 2.421 416 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.217 416 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.217 416 G C 1.475 176.278 174.900 -0.161 0.000 1.143 416 G CA 0.007 45.004 45.100 -0.172 0.000 0.784 416 G HN 0.259 nan 8.290 nan 0.000 0.541 417 F N -0.251 119.734 119.950 0.057 0.000 2.325 417 F HA 0.109 4.634 4.527 -0.004 0.000 0.299 417 F C 2.347 178.265 175.800 0.196 0.000 1.090 417 F CA -0.000 58.058 58.000 0.097 0.000 1.392 417 F CB 0.049 39.179 39.000 0.215 0.000 1.053 417 F HN 0.116 nan 8.300 nan 0.000 0.521 418 L N 0.297 121.721 121.223 0.335 0.000 2.046 418 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 418 L C 1.717 178.674 176.870 0.146 0.000 1.077 418 L CA 1.930 56.918 54.840 0.247 0.000 0.747 418 L CB -0.696 41.474 42.059 0.184 0.000 0.896 418 L HN -0.067 nan 8.230 nan 0.000 0.432 419 D N -1.022 119.423 120.400 0.075 0.000 2.091 419 D HA -0.131 4.507 4.640 -0.004 0.000 0.199 419 D C 2.364 178.675 176.300 0.019 0.000 0.980 419 D CA 1.527 55.535 54.000 0.014 0.000 0.831 419 D CB -0.589 40.181 40.800 -0.049 0.000 0.987 419 D HN 0.193 nan 8.370 nan 0.000 0.460 420 V N 0.528 120.423 119.914 -0.031 0.000 2.215 420 V HA -0.294 3.823 4.120 -0.004 0.000 0.249 420 V C 2.231 178.317 176.094 -0.014 0.000 1.054 420 V CA 2.012 64.259 62.300 -0.089 0.000 1.012 420 V CB -0.769 30.915 31.823 -0.232 0.000 0.639 420 V HN 0.330 nan 8.190 nan 0.000 0.448 421 W N -0.141 121.236 121.300 0.129 0.000 2.318 421 W HA -0.239 4.419 4.660 -0.004 0.000 0.313 421 W C 2.727 179.169 176.519 -0.128 0.000 1.221 421 W CA 1.649 59.033 57.345 0.066 0.000 1.266 421 W CB -0.892 28.649 29.460 0.136 0.000 1.150 421 W HN 0.180 nan 8.180 nan 0.000 0.496 422 T N -0.591 114.035 114.554 0.120 0.000 2.684 422 T HA -0.307 4.041 4.350 -0.004 0.000 0.267 422 T C 1.286 175.988 174.700 0.002 0.000 1.036 422 T CA 1.715 63.796 62.100 -0.031 0.000 1.148 422 T CB -0.787 68.069 68.868 -0.019 0.000 0.863 422 T HN 0.099 nan 8.240 nan 0.000 0.436 423 Y N 2.728 122.990 120.300 -0.063 0.000 2.036 423 Y HA -0.212 4.335 4.550 -0.005 0.000 0.273 423 Y C 2.354 178.222 175.900 -0.053 0.000 1.135 423 Y CA 1.526 59.591 58.100 -0.059 0.000 1.106 423 Y CB -0.799 37.630 38.460 -0.052 0.000 0.976 423 Y HN 0.121 nan 8.280 nan 0.000 0.483 424 N N 0.239 118.986 118.700 0.078 0.000 2.049 424 N HA -0.283 4.454 4.740 -0.004 0.000 0.198 424 N C 1.930 177.418 175.510 -0.036 0.000 1.030 424 N CA 1.952 55.018 53.050 0.026 0.000 0.870 424 N CB -1.053 37.511 38.487 0.127 0.000 1.045 424 N HN 0.525 nan 8.380 nan 0.000 0.434 425 A N 1.412 124.142 122.820 -0.149 0.000 1.851 425 A HA -0.170 4.148 4.320 -0.004 0.000 0.216 425 A C 2.108 179.564 177.584 -0.214 0.000 1.195 425 A CA 1.510 53.326 52.037 -0.369 0.000 0.622 425 A CB -0.556 17.795 19.000 -1.081 0.000 0.831 425 A HN 0.210 nan 8.150 nan 0.000 0.444 426 E N -0.507 119.565 120.200 -0.213 0.000 2.038 426 E HA -0.196 4.152 4.350 -0.004 0.000 0.195 426 E C 2.023 178.523 176.600 -0.168 0.000 1.000 426 E CA 1.211 57.511 56.400 -0.166 0.000 0.803 426 E CB -0.471 29.138 29.700 -0.150 0.000 0.750 426 E HN 0.428 nan 8.360 nan 0.000 0.448 427 L N 0.660 121.734 121.223 -0.247 0.000 2.046 427 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 427 L C 2.532 179.326 176.870 -0.126 0.000 1.077 427 L CA 0.988 55.682 54.840 -0.243 0.000 0.747 427 L CB -1.006 40.811 42.059 -0.402 0.000 0.896 427 L HN 0.151 nan 8.230 nan 0.000 0.432 428 L N -1.205 119.970 121.223 -0.079 0.000 2.081 428 L HA -0.219 4.119 4.340 -0.004 0.000 0.212 428 L C 2.360 179.228 176.870 -0.004 0.000 1.080 428 L CA 1.654 56.489 54.840 -0.008 0.000 0.754 428 L CB -0.530 41.570 42.059 0.068 0.000 0.893 428 L HN 0.056 nan 8.230 nan 0.000 0.433 429 V N -0.518 119.386 119.914 -0.016 0.000 2.244 429 V HA -0.295 3.823 4.120 -0.004 0.000 0.244 429 V C 2.541 178.623 176.094 -0.020 0.000 1.042 429 V CA 1.976 64.272 62.300 -0.007 0.000 1.006 429 V CB -0.560 31.256 31.823 -0.010 0.000 0.641 429 V HN 0.442 nan 8.190 nan 0.000 0.446 430 L N -1.072 120.125 121.223 -0.042 0.000 2.043 430 L HA -0.300 4.038 4.340 -0.004 0.000 0.212 430 L C 2.559 179.410 176.870 -0.031 0.000 1.075 430 L CA 1.965 56.781 54.840 -0.041 0.000 0.752 430 L CB -0.568 41.455 42.059 -0.061 0.000 0.891 430 L HN 0.351 nan 8.230 nan 0.000 0.432 431 M N -0.863 118.716 119.600 -0.036 0.000 2.066 431 M HA -0.181 4.296 4.480 -0.004 0.000 0.259 431 M C 2.155 178.449 176.300 -0.012 0.000 1.074 431 M CA 1.563 56.849 55.300 -0.024 0.000 1.114 431 M CB -0.478 32.106 32.600 -0.027 0.000 1.306 431 M HN 0.093 nan 8.290 nan 0.000 0.411 432 E N 0.513 120.708 120.200 -0.009 0.000 2.396 432 E HA -0.136 4.211 4.350 -0.004 0.000 0.200 432 E C 1.386 177.985 176.600 -0.000 0.000 1.023 432 E CA 0.862 57.257 56.400 -0.008 0.000 0.857 432 E CB -0.515 29.182 29.700 -0.006 0.000 0.775 432 E HN 0.455 nan 8.360 nan 0.000 0.525 433 N N 0.698 119.400 118.700 0.003 0.000 2.305 433 N HA -0.109 4.629 4.740 -0.004 0.000 0.179 433 N C 1.652 177.172 175.510 0.018 0.000 1.019 433 N CA 1.040 54.098 53.050 0.013 0.000 0.869 433 N CB -0.091 38.400 38.487 0.007 0.000 1.000 433 N HN 0.442 nan 8.380 nan 0.000 0.431 434 E N 0.832 121.037 120.200 0.009 0.000 2.268 434 E HA -0.084 4.263 4.350 -0.004 0.000 0.195 434 E C 1.453 178.073 176.600 0.033 0.000 0.995 434 E CA 0.763 57.171 56.400 0.014 0.000 0.836 434 E CB 0.074 29.775 29.700 0.002 0.000 0.763 434 E HN 0.158 nan 8.360 nan 0.000 0.491 435 R N 0.533 121.051 120.500 0.030 0.000 2.080 435 R HA 0.031 4.369 4.340 -0.004 0.000 0.222 435 R C 2.297 178.637 176.300 0.068 0.000 1.107 435 R CA 1.547 57.674 56.100 0.045 0.000 0.980 435 R CB -0.835 29.472 30.300 0.011 0.000 0.879 435 R HN 0.222 nan 8.270 nan 0.000 0.439 436 T N 2.693 117.277 114.554 0.049 0.000 2.720 436 T HA -0.073 4.274 4.350 -0.004 0.000 0.268 436 T C 2.070 176.875 174.700 0.175 0.000 1.037 436 T CA 1.134 63.283 62.100 0.082 0.000 1.144 436 T CB -0.177 68.740 68.868 0.083 0.000 0.864 436 T HN 0.120 nan 8.240 nan 0.000 0.444 437 L N 0.784 122.085 121.223 0.129 0.000 2.044 437 L HA -0.076 4.262 4.340 -0.004 0.000 0.205 437 L C 2.519 179.455 176.870 0.110 0.000 1.075 437 L CA 1.171 56.081 54.840 0.115 0.000 0.747 437 L CB -0.686 41.395 42.059 0.037 0.000 0.903 437 L HN 0.149 nan 8.230 nan 0.000 0.435 438 D N 0.081 120.558 120.400 0.129 0.000 2.149 438 D HA -0.228 4.409 4.640 -0.004 0.000 0.198 438 D C 1.879 178.259 176.300 0.134 0.000 0.990 438 D CA 1.188 55.310 54.000 0.204 0.000 0.839 438 D CB -0.269 40.686 40.800 0.259 0.000 0.948 438 D HN 0.179 nan 8.370 nan 0.000 0.460 439 F N 1.969 121.881 119.950 -0.063 0.000 2.046 439 F HA -0.254 4.270 4.527 -0.004 0.000 0.297 439 F C 2.444 178.086 175.800 -0.263 0.000 1.123 439 F CA 1.717 59.600 58.000 -0.195 0.000 1.199 439 F CB -0.507 38.338 39.000 -0.259 0.000 0.972 439 F HN 0.074 nan 8.300 nan 0.000 0.474 440 H N -0.622 118.318 119.070 -0.217 0.000 2.352 440 H HA -0.168 4.386 4.556 -0.004 0.000 0.299 440 H C 2.026 177.126 175.328 -0.379 0.000 1.097 440 H CA 1.625 57.481 56.048 -0.320 0.000 1.311 440 H CB -0.713 28.933 29.762 -0.193 0.000 1.377 440 H HN 0.335 nan 8.280 nan 0.000 0.504 441 D N 0.433 120.741 120.400 -0.154 0.000 2.103 441 D HA -0.152 4.486 4.640 -0.004 0.000 0.190 441 D C 2.440 178.518 176.300 -0.369 0.000 0.997 441 D CA 1.569 55.459 54.000 -0.183 0.000 0.833 441 D CB -0.204 40.616 40.800 0.034 0.000 0.961 441 D HN 0.180 nan 8.370 nan 0.000 0.447 442 S N -0.127 115.173 115.700 -0.666 0.000 2.365 442 S HA -0.226 4.242 4.470 -0.004 0.000 0.225 442 S C 1.781 175.984 174.600 -0.662 0.000 1.039 442 S CA 1.761 59.328 58.200 -1.056 0.000 1.033 442 S CB -0.378 62.033 63.200 -1.315 0.000 0.887 442 S HN 0.232 nan 8.310 nan 0.000 0.447 443 N N 0.943 119.212 118.700 -0.720 0.000 2.091 443 N HA -0.101 4.636 4.740 -0.004 0.000 0.193 443 N C 1.732 176.830 175.510 -0.687 0.000 1.021 443 N CA 1.584 54.173 53.050 -0.770 0.000 0.862 443 N CB -0.968 36.867 38.487 -1.087 0.000 1.018 443 N HN 0.344 nan 8.380 nan 0.000 0.429 444 V N 1.084 120.620 119.914 -0.629 0.000 2.255 444 V HA -0.194 3.924 4.120 -0.004 0.000 0.243 444 V C 2.353 178.359 176.094 -0.147 0.000 1.038 444 V CA 1.556 63.633 62.300 -0.371 0.000 1.008 444 V CB -0.572 31.088 31.823 -0.271 0.000 0.645 444 V HN 0.249 nan 8.190 nan 0.000 0.449 445 K N 1.196 121.521 120.400 -0.126 0.000 2.089 445 K HA -0.240 4.077 4.320 -0.004 0.000 0.210 445 K C 1.758 178.422 176.600 0.105 0.000 1.048 445 K CA 2.190 58.517 56.287 0.067 0.000 0.926 445 K CB -0.456 32.073 32.500 0.049 0.000 0.714 445 K HN 0.475 nan 8.250 nan 0.000 0.448 446 N N 0.030 118.698 118.700 -0.053 0.000 2.300 446 N HA -0.091 4.646 4.740 -0.004 0.000 0.179 446 N C 1.501 177.017 175.510 0.010 0.000 1.016 446 N CA 0.887 53.919 53.050 -0.030 0.000 0.876 446 N CB -0.310 38.108 38.487 -0.115 0.000 0.979 446 N HN 0.132 nan 8.380 nan 0.000 0.432 447 L N 0.668 121.878 121.223 -0.021 0.000 2.012 447 L HA -0.169 4.169 4.340 -0.004 0.000 0.210 447 L C 2.159 179.115 176.870 0.143 0.000 1.073 447 L CA 1.594 56.455 54.840 0.036 0.000 0.748 447 L CB -1.191 40.851 42.059 -0.028 0.000 0.891 447 L HN 0.147 nan 8.230 nan 0.000 0.431 448 Y N 0.554 120.910 120.300 0.095 0.000 2.097 448 Y HA -0.304 4.244 4.550 -0.003 0.000 0.282 448 Y C 2.319 178.338 175.900 0.199 0.000 1.152 448 Y CA 2.245 60.478 58.100 0.222 0.000 1.136 448 Y CB -0.468 38.176 38.460 0.308 0.000 0.975 448 Y HN 0.330 nan 8.280 nan 0.000 0.498 449 D N 0.048 120.555 120.400 0.179 0.000 2.123 449 D HA -0.192 4.445 4.640 -0.004 0.000 0.196 449 D C 2.121 178.408 176.300 -0.022 0.000 0.992 449 D CA 1.576 55.609 54.000 0.056 0.000 0.833 449 D CB -0.328 40.538 40.800 0.110 0.000 0.954 449 D HN 0.355 nan 8.370 nan 0.000 0.455 450 K N 0.282 120.685 120.400 0.005 0.000 2.103 450 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 450 K C 1.874 178.440 176.600 -0.057 0.000 1.048 450 K CA 0.779 57.063 56.287 -0.004 0.000 0.930 450 K CB 0.045 32.565 32.500 0.033 0.000 0.716 450 K HN -0.042 nan 8.250 nan 0.000 0.444 451 V N 0.872 120.722 119.914 -0.107 0.000 2.453 451 V HA -0.152 3.966 4.120 -0.004 0.000 0.247 451 V C 2.441 178.248 176.094 -0.477 0.000 1.048 451 V CA 1.584 63.723 62.300 -0.267 0.000 1.049 451 V CB -0.475 31.186 31.823 -0.270 0.000 0.672 451 V HN 0.359 nan 8.190 nan 0.000 0.457 452 R N -0.262 119.977 120.500 -0.436 0.000 2.096 452 R HA -0.069 4.268 4.340 -0.004 0.000 0.235 452 R C 2.035 178.232 176.300 -0.172 0.000 1.127 452 R CA 1.479 57.375 56.100 -0.340 0.000 0.968 452 R CB -0.130 30.059 30.300 -0.185 0.000 0.861 452 R HN 0.388 nan 8.270 nan 0.000 0.440 453 M N -0.054 119.480 119.600 -0.111 0.000 2.561 453 M HA -0.020 4.458 4.480 -0.004 0.000 0.238 453 M C 1.547 177.828 176.300 -0.031 0.000 1.131 453 M CA 0.650 55.923 55.300 -0.046 0.000 1.046 453 M CB 0.445 33.032 32.600 -0.021 0.000 1.532 453 M HN 0.238 nan 8.290 nan 0.000 0.497 454 Q N 0.143 119.905 119.800 -0.062 0.000 2.287 454 Q HA 0.080 4.418 4.340 -0.004 0.000 0.201 454 Q C 1.896 177.970 176.000 0.124 0.000 0.946 454 Q CA 0.813 56.632 55.803 0.027 0.000 0.868 454 Q CB 0.485 29.212 28.738 -0.019 0.000 0.967 454 Q HN 0.489 nan 8.270 nan 0.000 0.516 455 L N -0.228 120.917 121.223 -0.129 0.000 2.127 455 L HA 0.014 4.352 4.340 -0.004 0.000 0.203 455 L C 1.066 177.980 176.870 0.073 0.000 1.080 455 L CA 0.453 55.192 54.840 -0.167 0.000 0.768 455 L CB -0.274 41.413 42.059 -0.619 0.000 0.924 455 L HN 0.169 nan 8.230 nan 0.000 0.444 456 R N -0.276 120.236 120.500 0.021 0.000 3.883 456 R HA -0.338 4.000 4.340 -0.004 0.000 0.407 456 R C 1.285 177.663 176.300 0.131 0.000 0.242 456 R CA 1.789 57.947 56.100 0.096 0.000 1.306 456 R CB -1.540 28.852 30.300 0.154 0.000 0.973 456 R HN 0.127 nan 8.270 nan 0.000 0.574 457 D N 0.350 120.867 120.400 0.196 0.000 2.178 457 D HA -0.031 4.606 4.640 -0.004 0.000 0.201 457 D C 1.170 177.623 176.300 0.255 0.000 0.980 457 D CA 1.054 55.179 54.000 0.210 0.000 0.842 457 D CB -0.429 40.498 40.800 0.212 0.000 0.948 457 D HN 0.264 nan 8.370 nan 0.000 0.472 458 N N 0.022 118.843 118.700 0.201 0.000 2.567 458 N HA -0.013 4.724 4.740 -0.004 0.000 0.195 458 N C 0.081 175.658 175.510 0.110 0.000 1.242 458 N CA 0.182 53.368 53.050 0.226 0.000 0.884 458 N CB 0.491 39.076 38.487 0.163 0.000 1.007 458 N HN 0.175 nan 8.380 nan 0.000 0.450 459 V N -3.596 116.294 119.914 -0.040 0.000 3.216 459 V HA 0.435 4.553 4.120 -0.004 0.000 0.302 459 V C -0.636 175.269 176.094 -0.315 0.000 1.286 459 V CA -1.397 60.653 62.300 -0.417 0.000 1.048 459 V CB 2.492 34.046 31.823 -0.447 0.000 1.081 459 V HN -0.183 nan 8.190 nan 0.000 0.442 460 K N 1.405 121.508 120.400 -0.494 0.000 2.234 460 K HA 0.394 4.712 4.320 -0.004 0.000 0.277 460 K C -0.153 176.387 176.600 -0.101 0.000 1.038 460 K CA -0.296 55.885 56.287 -0.178 0.000 0.888 460 K CB 1.247 33.651 32.500 -0.161 0.000 1.091 460 K HN 0.946 nan 8.250 nan 0.000 0.467 461 E N 5.804 125.975 120.200 -0.048 0.000 1.944 461 E HA 0.012 4.360 4.350 -0.004 0.000 0.272 461 E C 0.844 177.355 176.600 -0.150 0.000 1.195 461 E CA -0.152 56.146 56.400 -0.169 0.000 0.926 461 E CB 0.388 30.055 29.700 -0.055 0.000 1.051 461 E HN 0.700 nan 8.360 nan 0.000 0.404 462 L N 2.923 124.035 121.223 -0.185 0.000 2.083 462 L HA -0.116 4.221 4.340 -0.004 0.000 0.209 462 L C 1.652 178.480 176.870 -0.071 0.000 1.083 462 L CA 1.337 56.120 54.840 -0.095 0.000 0.752 462 L CB -0.351 41.664 42.059 -0.073 0.000 0.899 462 L HN 0.901 nan 8.230 nan 0.000 0.433 463 G N -0.070 108.676 108.800 -0.090 0.000 2.184 463 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.206 463 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.206 463 G C 0.374 175.297 174.900 0.039 0.000 0.995 463 G CA 0.323 45.387 45.100 -0.060 0.000 0.651 463 G HN 0.499 nan 8.290 nan 0.000 0.511 464 N N 0.680 119.407 118.700 0.044 0.000 2.279 464 N HA 0.442 5.180 4.740 -0.004 0.000 0.226 464 N C 1.424 176.990 175.510 0.093 0.000 1.126 464 N CA 0.398 53.498 53.050 0.083 0.000 0.846 464 N CB 0.099 38.612 38.487 0.044 0.000 1.050 464 N HN 1.603 nan 8.380 nan 0.000 0.502 465 G N -0.846 108.034 108.800 0.133 0.000 2.136 465 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.242 465 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.242 465 G C -0.227 174.807 174.900 0.223 0.000 0.989 465 G CA 0.202 45.411 45.100 0.181 0.000 0.682 465 G HN 0.500 nan 8.290 nan 0.000 0.522 466 c N -0.578 118.018 118.600 -0.006 0.000 2.454 466 c HA 0.859 5.426 4.570 -0.004 0.000 0.336 466 c C -0.225 173.608 174.090 -0.427 0.000 1.189 466 c CA -0.751 55.556 56.329 -0.037 0.000 1.877 466 c CB 0.974 43.517 42.510 0.055 0.000 2.348 466 c HN 0.325 nan 8.230 nan 0.000 0.508 467 F N 1.308 121.315 119.950 0.096 0.000 2.499 467 F HA 0.395 4.920 4.527 -0.004 0.000 0.333 467 F C 0.072 175.836 175.800 -0.060 0.000 1.138 467 F CA -0.404 57.562 58.000 -0.056 0.000 0.945 467 F CB 1.126 40.025 39.000 -0.168 0.000 1.181 467 F HN 0.516 nan 8.300 nan 0.000 0.435 468 E N 3.595 123.789 120.200 -0.010 0.000 2.081 468 E HA 0.369 4.716 4.350 -0.004 0.000 0.281 468 E C -1.088 175.393 176.600 -0.199 0.000 0.986 468 E CA -0.430 55.947 56.400 -0.038 0.000 0.796 468 E CB 0.453 30.098 29.700 -0.092 0.000 1.085 468 E HN 0.288 nan 8.360 nan 0.000 0.398 469 F N 3.570 123.377 119.950 -0.238 0.000 2.518 469 F HA 0.068 4.593 4.527 -0.004 0.000 0.359 469 F C 0.786 176.401 175.800 -0.308 0.000 1.118 469 F CA 0.348 58.142 58.000 -0.343 0.000 1.287 469 F CB 0.399 39.122 39.000 -0.461 0.000 1.132 469 F HN 0.658 nan 8.300 nan 0.000 0.587 470 Y N -0.282 120.064 120.300 0.077 0.000 2.420 470 Y HA -0.048 4.499 4.550 -0.004 0.000 0.292 470 Y C 1.053 177.030 175.900 0.128 0.000 1.119 470 Y CA 0.312 58.471 58.100 0.098 0.000 1.229 470 Y CB -0.185 38.338 38.460 0.105 0.000 1.026 470 Y HN 0.607 nan 8.280 nan 0.000 0.554 471 H N -1.676 117.557 119.070 0.272 0.000 2.523 471 H HA 0.495 5.049 4.556 -0.004 0.000 0.345 471 H C -0.672 174.731 175.328 0.125 0.000 1.261 471 H CA -1.566 54.582 56.048 0.166 0.000 1.343 471 H CB 0.695 30.516 29.762 0.099 0.000 1.650 471 H HN -0.348 nan 8.280 nan 0.000 0.591 472 K N 0.351 120.849 120.400 0.163 0.000 2.322 472 K HA 0.264 4.582 4.320 -0.004 0.000 0.283 472 K C -1.389 175.206 176.600 -0.007 0.000 1.042 472 K CA -0.300 56.002 56.287 0.025 0.000 0.958 472 K CB 0.521 33.052 32.500 0.051 0.000 0.984 472 K HN 0.680 nan 8.250 nan 0.000 0.473 473 c N 6.139 124.586 118.600 -0.255 0.000 2.335 473 c HA 0.385 4.953 4.570 -0.004 0.000 0.318 473 c C -0.541 173.396 174.090 -0.255 0.000 1.150 473 c CA -0.861 55.254 56.329 -0.358 0.000 1.466 473 c CB -1.222 40.633 42.510 -1.091 0.000 2.024 473 c HN 1.014 nan 8.230 nan 0.000 0.429 474 D N 2.849 123.171 120.400 -0.130 0.000 2.440 474 D HA 0.181 4.819 4.640 -0.004 0.000 0.269 474 D C 0.834 177.053 176.300 -0.136 0.000 1.249 474 D CA -0.141 53.795 54.000 -0.106 0.000 1.055 474 D CB 0.609 41.373 40.800 -0.059 0.000 1.104 474 D HN 0.385 nan 8.370 nan 0.000 0.561 475 D N -0.980 119.349 120.400 -0.118 0.000 2.144 475 D HA -0.122 4.516 4.640 -0.004 0.000 0.200 475 D C 1.732 177.948 176.300 -0.140 0.000 0.978 475 D CA 0.844 54.748 54.000 -0.160 0.000 0.833 475 D CB -0.039 40.688 40.800 -0.122 0.000 0.961 475 D HN 0.416 nan 8.370 nan 0.000 0.470 476 E N 0.260 120.408 120.200 -0.087 0.000 2.110 476 E HA -0.138 4.210 4.350 -0.004 0.000 0.193 476 E C 2.301 178.875 176.600 -0.045 0.000 0.988 476 E CA 0.452 56.816 56.400 -0.060 0.000 0.804 476 E CB -0.423 29.255 29.700 -0.037 0.000 0.745 476 E HN 0.333 nan 8.360 nan 0.000 0.458 477 c N 0.512 119.090 118.600 -0.037 0.000 2.457 477 c HA -0.014 4.554 4.570 -0.004 0.000 0.278 477 c C 2.557 176.649 174.090 0.003 0.000 1.309 477 c CA 0.133 56.481 56.329 0.033 0.000 1.735 477 c CB -0.683 41.870 42.510 0.070 0.000 1.992 477 c HN 0.264 nan 8.230 nan 0.000 0.493 478 M N 2.100 121.617 119.600 -0.139 0.000 2.080 478 M HA -0.105 4.372 4.480 -0.004 0.000 0.260 478 M C 1.849 178.034 176.300 -0.192 0.000 1.068 478 M CA 1.741 56.913 55.300 -0.214 0.000 1.109 478 M CB -1.663 30.706 32.600 -0.386 0.000 1.342 478 M HN 0.507 nan 8.290 nan 0.000 0.405 479 N N 0.619 119.216 118.700 -0.171 0.000 2.166 479 N HA -0.115 4.623 4.740 -0.004 0.000 0.186 479 N C 1.806 177.270 175.510 -0.078 0.000 1.019 479 N CA 1.801 54.768 53.050 -0.139 0.000 0.856 479 N CB -0.643 37.781 38.487 -0.105 0.000 0.993 479 N HN 0.482 nan 8.380 nan 0.000 0.426 480 S N 0.232 115.922 115.700 -0.016 0.000 2.383 480 S HA -0.092 4.376 4.470 -0.004 0.000 0.229 480 S C 2.102 176.740 174.600 0.063 0.000 1.030 480 S CA 1.187 59.418 58.200 0.050 0.000 1.002 480 S CB -0.725 62.545 63.200 0.116 0.000 0.829 480 S HN 0.063 nan 8.310 nan 0.000 0.467 481 V N 2.549 122.475 119.914 0.021 0.000 2.358 481 V HA -0.152 3.966 4.120 -0.004 0.000 0.246 481 V C 2.651 178.664 176.094 -0.136 0.000 1.047 481 V CA 2.099 64.366 62.300 -0.055 0.000 1.035 481 V CB -0.754 30.998 31.823 -0.120 0.000 0.658 481 V HN 0.551 nan 8.190 nan 0.000 0.452 482 K N 0.217 120.461 120.400 -0.258 0.000 2.057 482 K HA -0.126 4.192 4.320 -0.004 0.000 0.206 482 K C 2.063 178.627 176.600 -0.060 0.000 1.050 482 K CA 1.420 57.522 56.287 -0.309 0.000 0.935 482 K CB -0.399 31.835 32.500 -0.444 0.000 0.715 482 K HN 0.315 nan 8.250 nan 0.000 0.439 483 N N 0.404 119.079 118.700 -0.041 0.000 2.137 483 N HA -0.133 4.605 4.740 -0.004 0.000 0.190 483 N C 1.115 176.644 175.510 0.031 0.000 1.017 483 N CA 1.714 54.768 53.050 0.007 0.000 0.859 483 N CB -0.283 38.208 38.487 0.006 0.000 1.002 483 N HN 0.491 nan 8.380 nan 0.000 0.428 484 G N -2.048 106.774 108.800 0.036 0.000 2.132 484 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.228 484 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.228 484 G C 0.475 175.413 174.900 0.062 0.000 1.000 484 G CA 0.718 45.849 45.100 0.051 0.000 0.693 484 G HN 0.384 nan 8.290 nan 0.000 0.515 485 T N -0.688 113.910 114.554 0.074 0.000 3.085 485 T HA 0.259 4.606 4.350 -0.004 0.000 0.264 485 T C 0.597 175.359 174.700 0.105 0.000 1.019 485 T CA -0.155 61.985 62.100 0.067 0.000 0.910 485 T CB 0.392 69.283 68.868 0.040 0.000 1.059 485 T HN 0.488 nan 8.240 nan 0.000 0.542 486 Y N 3.936 124.251 120.300 0.025 0.000 2.717 486 Y HA 0.309 4.857 4.550 -0.004 0.000 0.330 486 Y C -0.055 175.901 175.900 0.094 0.000 1.217 486 Y CA -0.037 58.099 58.100 0.060 0.000 1.506 486 Y CB 0.265 38.769 38.460 0.073 0.000 1.268 486 Y HN 0.163 nan 8.280 nan 0.000 0.561 487 D N 5.560 125.693 120.400 -0.445 0.000 2.365 487 D HA 0.004 4.642 4.640 -0.004 0.000 0.131 487 D C -1.813 174.368 176.300 -0.199 0.000 1.072 487 D CA -0.423 53.452 54.000 -0.208 0.000 1.280 487 D CB -1.214 39.544 40.800 -0.069 0.000 2.399 487 D HN 0.601 nan 8.370 nan 0.000 0.669 488 Y N 3.394 123.455 120.300 -0.399 0.000 3.544 488 Y HA 0.247 4.794 4.550 -0.004 0.000 0.180 488 Y C -2.789 172.891 175.900 -0.367 0.000 0.573 488 Y CA -0.572 57.213 58.100 -0.524 0.000 1.092 488 Y CB 0.740 38.975 38.460 -0.375 0.000 1.192 488 Y HN 0.163 nan 8.280 nan 0.000 0.619 489 P HA 0.371 nan 4.420 nan 0.000 0.219 489 P C -1.153 175.163 177.300 -1.639 0.000 1.847 489 P CA 0.152 63.025 63.100 -0.378 0.000 1.059 489 P CB 0.365 32.061 31.700 -0.006 0.000 1.900 490 K N 1.262 120.463 120.400 -1.998 0.000 2.482 490 K HA 0.509 4.827 4.320 -0.004 0.000 0.257 490 K C -0.520 175.520 176.600 -0.933 0.000 0.969 490 K CA -0.665 54.539 56.287 -1.806 0.000 0.842 490 K CB 2.453 34.261 32.500 -1.155 0.000 1.359 490 K HN 0.159 nan 8.250 nan 0.000 0.441 491 Y N -0.162 120.097 120.300 -0.067 0.000 3.078 491 Y HA -0.047 4.501 4.550 -0.004 0.000 0.146 491 Y C -0.346 175.554 175.900 0.000 0.000 0.993 491 Y CA -0.915 57.168 58.100 -0.028 0.000 1.845 491 Y CB 0.136 38.577 38.460 -0.031 0.000 1.319 491 Y HN 0.463 nan 8.280 nan 0.000 0.262 492 E N 2.173 122.505 120.200 0.220 0.000 2.598 492 E HA 0.087 4.434 4.350 -0.004 0.000 0.273 492 E C 0.919 177.573 176.600 0.090 0.000 1.029 492 E CA 1.037 57.521 56.400 0.140 0.000 0.985 492 E CB 0.398 30.198 29.700 0.167 0.000 0.988 492 E HN 0.557 nan 8.360 nan 0.000 0.460 493 E N 2.358 122.563 120.200 0.008 0.000 2.057 493 E HA 0.053 4.400 4.350 -0.004 0.000 0.191 493 E C 0.483 177.085 176.600 0.002 0.000 0.959 493 E CA 1.029 57.447 56.400 0.030 0.000 0.828 493 E CB -0.195 29.527 29.700 0.037 0.000 0.800 493 E HN 0.504 nan 8.360 nan 0.000 0.460 494 E N 0.000 120.171 120.200 -0.048 0.000 2.725 494 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 494 E CA 0.000 56.310 56.400 -0.149 0.000 0.976 494 E CB 0.000 29.584 29.700 -0.192 0.000 0.812 494 E HN 0.000 nan 8.360 nan 0.000 0.440