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 3h2g_1_A DATA FIRST_RESID 2 DATA SEQUENCE PARGTLLTSN FLTSYTRDAI SAMLASXXXX XXXXXPEQAK cNVRVAEFTY DATA SEQUENCE ATIGVEGEPA TASGVLLIPG GERcSGPYPL LGWGHPTEAL RAQEQAKEIR DATA SEQUENCE DAKGDDPLVT RLASQGYVVV GSDYLGLGKS NYAYHPYLHS ASEASATIDA DATA SEQUENCE MRAARSVLQH LKTPLSGKVM LSGYSQGGHT AMATQREIEA HLSKEFHLVA DATA SEQUENCE SAPISGPYAL EQTFLDSWSG SNAVGENTFG ILLGSYAIVA MQHTYKNIYL DATA SEQUENCE EPGQVFQDPW AAKVEPLFPG KQSLTDMFLN DTLPSIDKVK SYFQPGFYSD DATA SEQUENCE FPSNPANPFR QDLARNNLLE WAPQTPTLLc GSSNDATVPL KNAQTAIASF DATA SEQUENCE QQRGSNQVAL VDTGTGNASD NSAFAHMLTK EScIVVVRDQ LLDKQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.326 177.300 0.043 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.727 31.700 0.044 0.000 0.726 3 A N 1.818 124.664 122.820 0.043 0.000 2.445 3 A HA 0.433 4.753 4.320 -0.001 0.000 0.242 3 A C 0.329 177.954 177.584 0.068 0.000 1.075 3 A CA -0.249 51.815 52.037 0.046 0.000 0.777 3 A CB 0.184 19.206 19.000 0.036 0.000 1.013 3 A HN 0.513 nan 8.150 nan 0.000 0.493 4 R N 0.523 121.065 120.500 0.071 0.000 2.537 4 R HA 0.263 4.603 4.340 -0.001 0.000 0.281 4 R C 1.334 177.706 176.300 0.121 0.000 0.988 4 R CA 1.363 57.525 56.100 0.103 0.000 1.077 4 R CB -0.012 30.341 30.300 0.088 0.000 0.932 4 R HN 1.538 nan 8.270 nan 0.000 0.409 5 G N 2.039 110.950 108.800 0.184 0.000 2.195 5 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.246 5 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.246 5 G C 0.291 175.273 174.900 0.137 0.000 0.984 5 G CA 0.144 45.335 45.100 0.152 0.000 0.633 5 G HN 0.598 nan 8.290 nan 0.000 0.525 6 T N 1.559 116.197 114.554 0.141 0.000 2.908 6 T HA 0.340 4.690 4.350 -0.001 0.000 0.301 6 T C 0.400 175.193 174.700 0.154 0.000 1.019 6 T CA 0.322 62.488 62.100 0.110 0.000 1.152 6 T CB 1.329 70.250 68.868 0.087 0.000 0.966 6 T HN 0.647 nan 8.240 nan 0.000 0.540 7 L N 5.613 126.898 121.223 0.103 0.000 2.315 7 L HA 0.283 4.622 4.340 -0.001 0.000 0.283 7 L C 0.683 177.619 176.870 0.110 0.000 1.089 7 L CA 0.254 55.166 54.840 0.121 0.000 0.833 7 L CB -0.018 42.060 42.059 0.033 0.000 1.170 7 L HN 0.692 nan 8.230 nan 0.000 0.442 8 L N 3.056 124.368 121.223 0.148 0.000 2.145 8 L HA 0.194 4.534 4.340 -0.001 0.000 0.201 8 L C 0.730 177.648 176.870 0.080 0.000 1.075 8 L CA 0.886 55.783 54.840 0.096 0.000 0.773 8 L CB -0.323 41.788 42.059 0.087 0.000 0.936 8 L HN 0.810 nan 8.230 nan 0.000 0.451 9 T N -2.780 111.839 114.554 0.108 0.000 2.868 9 T HA 0.611 4.961 4.350 -0.001 0.000 0.306 9 T C -0.696 174.071 174.700 0.111 0.000 1.224 9 T CA -0.520 61.629 62.100 0.081 0.000 1.012 9 T CB 2.256 71.158 68.868 0.057 0.000 1.221 9 T HN 0.109 nan 8.240 nan 0.000 0.499 10 S N 1.069 116.802 115.700 0.055 0.000 2.537 10 S HA 0.795 5.265 4.470 -0.001 0.000 0.270 10 S C -1.388 173.156 174.600 -0.094 0.000 1.142 10 S CA -0.906 57.295 58.200 0.002 0.000 0.870 10 S CB 1.722 64.894 63.200 -0.046 0.000 1.112 10 S HN 1.148 nan 8.310 nan 0.000 0.466 11 N N -0.015 118.545 118.700 -0.233 0.000 2.431 11 N HA 0.596 5.336 4.740 -0.001 0.000 0.275 11 N C -2.196 173.090 175.510 -0.373 0.000 1.091 11 N CA -0.572 52.359 53.050 -0.198 0.000 0.922 11 N CB 1.076 39.536 38.487 -0.044 0.000 1.666 11 N HN 0.564 nan 8.380 nan 0.000 0.484 12 F N 2.939 122.920 119.950 0.051 0.000 2.410 12 F HA 0.438 4.965 4.527 -0.000 0.000 0.349 12 F C 1.274 177.079 175.800 0.008 0.000 1.117 12 F CA -0.675 57.343 58.000 0.030 0.000 1.104 12 F CB 1.128 40.138 39.000 0.016 0.000 1.122 12 F HN 0.383 nan 8.300 nan 0.000 0.483 13 L N 0.666 121.958 121.223 0.116 0.000 2.189 13 L HA 0.202 4.542 4.340 -0.001 0.000 0.199 13 L C 0.955 177.835 176.870 0.016 0.000 1.074 13 L CA 0.782 55.654 54.840 0.054 0.000 0.783 13 L CB 0.096 42.173 42.059 0.030 0.000 0.955 13 L HN 0.708 nan 8.230 nan 0.000 0.460 14 T N -2.326 112.202 114.554 -0.043 0.000 2.677 14 T HA 0.443 4.793 4.350 -0.001 0.000 0.305 14 T C -1.663 172.843 174.700 -0.322 0.000 1.569 14 T CA -0.460 61.537 62.100 -0.171 0.000 0.984 14 T CB 1.692 70.426 68.868 -0.223 0.000 1.629 14 T HN 0.001 nan 8.240 nan 0.000 0.494 15 S N 0.081 115.500 115.700 -0.467 0.000 2.564 15 S HA 0.749 5.219 4.470 -0.001 0.000 0.274 15 S C -1.981 172.244 174.600 -0.625 0.000 1.124 15 S CA -0.581 57.333 58.200 -0.478 0.000 0.869 15 S CB 1.197 64.279 63.200 -0.197 0.000 1.105 15 S HN 0.588 nan 8.310 nan 0.000 0.472 16 Y N 1.025 121.327 120.300 0.005 0.000 2.409 16 Y HA 0.482 5.032 4.550 -0.001 0.000 0.343 16 Y C 1.080 176.977 175.900 -0.005 0.000 0.973 16 Y CA -1.064 57.035 58.100 -0.002 0.000 1.064 16 Y CB 1.489 39.945 38.460 -0.006 0.000 1.207 16 Y HN 0.678 nan 8.280 nan 0.000 0.452 17 T N -1.261 113.376 114.554 0.139 0.000 2.868 17 T HA 0.179 4.529 4.350 -0.001 0.000 0.292 17 T C 1.205 175.947 174.700 0.071 0.000 1.028 17 T CA -0.671 61.474 62.100 0.074 0.000 1.059 17 T CB 1.385 70.284 68.868 0.051 0.000 0.991 17 T HN 0.869 nan 8.240 nan 0.000 0.531 18 R N 0.553 121.080 120.500 0.045 0.000 2.091 18 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 18 R C 1.422 177.739 176.300 0.029 0.000 1.136 18 R CA 2.018 58.139 56.100 0.035 0.000 0.959 18 R CB -0.448 29.868 30.300 0.027 0.000 0.856 18 R HN 0.743 nan 8.270 nan 0.000 0.437 19 D N 0.178 120.594 120.400 0.027 0.000 2.144 19 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 19 D C 1.733 178.044 176.300 0.018 0.000 0.978 19 D CA 1.427 55.439 54.000 0.020 0.000 0.833 19 D CB -0.249 40.562 40.800 0.018 0.000 0.961 19 D HN 0.388 nan 8.370 nan 0.000 0.470 20 A N 0.811 123.649 122.820 0.030 0.000 1.902 20 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 20 A C 2.367 179.951 177.584 0.000 0.000 1.181 20 A CA 0.887 52.939 52.037 0.025 0.000 0.623 20 A CB -0.667 18.369 19.000 0.060 0.000 0.818 20 A HN 0.191 nan 8.150 nan 0.000 0.443 21 I N -0.526 120.048 120.570 0.007 0.000 2.252 21 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 21 I C 2.628 178.733 176.117 -0.020 0.000 1.102 21 I CA 1.344 62.632 61.300 -0.020 0.000 1.385 21 I CB -0.314 37.685 38.000 -0.001 0.000 1.064 21 I HN 0.211 nan 8.210 nan 0.000 0.414 22 S N 0.774 116.471 115.700 -0.005 0.000 2.382 22 S HA -0.164 4.306 4.470 -0.001 0.000 0.228 22 S C 2.248 176.842 174.600 -0.010 0.000 1.027 22 S CA 1.329 59.526 58.200 -0.005 0.000 0.991 22 S CB -0.307 62.895 63.200 0.003 0.000 0.823 22 S HN 0.543 nan 8.310 nan 0.000 0.469 23 A N 1.430 124.244 122.820 -0.010 0.000 1.902 23 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 23 A C 2.121 179.691 177.584 -0.022 0.000 1.181 23 A CA 1.382 53.412 52.037 -0.012 0.000 0.623 23 A CB -0.558 18.437 19.000 -0.009 0.000 0.818 23 A HN 0.480 nan 8.150 nan 0.000 0.443 24 M N -0.751 118.829 119.600 -0.034 0.000 2.229 24 M HA -0.045 4.435 4.480 -0.001 0.000 0.264 24 M C 1.957 178.233 176.300 -0.040 0.000 1.063 24 M CA 1.126 56.398 55.300 -0.046 0.000 1.114 24 M CB -0.402 32.154 32.600 -0.074 0.000 1.387 24 M HN 0.363 nan 8.290 nan 0.000 0.420 25 L N -0.462 120.740 121.223 -0.034 0.000 2.156 25 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 25 L C 2.666 179.524 176.870 -0.020 0.000 1.095 25 L CA 0.690 55.513 54.840 -0.028 0.000 0.770 25 L CB -0.701 41.345 42.059 -0.022 0.000 0.914 25 L HN 0.251 nan 8.230 nan 0.000 0.439 26 A N -0.336 122.474 122.820 -0.016 0.000 2.119 26 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 26 A C 1.513 179.090 177.584 -0.012 0.000 1.153 26 A CA 0.935 52.965 52.037 -0.011 0.000 0.692 26 A CB -0.385 18.610 19.000 -0.008 0.000 0.799 26 A HN 0.478 nan 8.150 nan 0.000 0.458 38 E N 1.748 121.949 120.200 0.001 0.000 2.414 38 E HA 0.114 4.463 4.350 -0.001 0.000 0.263 38 E C -0.470 176.132 176.600 0.004 0.000 1.000 38 E CA 0.273 56.676 56.400 0.004 0.000 0.914 38 E CB 0.632 30.332 29.700 0.001 0.000 0.948 38 E HN 0.254 nan 8.360 nan 0.000 0.444 39 Q N 1.308 121.114 119.800 0.009 0.000 2.337 39 Q HA 0.500 4.839 4.340 -0.001 0.000 0.266 39 Q C -0.851 175.158 176.000 0.015 0.000 1.023 39 Q CA -0.866 54.944 55.803 0.010 0.000 0.829 39 Q CB 2.093 30.838 28.738 0.012 0.000 1.306 39 Q HN 0.593 nan 8.270 nan 0.000 0.449 40 A N 1.696 124.524 122.820 0.013 0.000 2.386 40 A HA 0.161 4.481 4.320 -0.001 0.000 0.248 40 A C 0.537 178.136 177.584 0.025 0.000 1.082 40 A CA -0.034 52.014 52.037 0.019 0.000 0.789 40 A CB 0.266 19.276 19.000 0.016 0.000 1.025 40 A HN 0.902 nan 8.150 nan 0.000 0.490 41 K N -0.652 119.767 120.400 0.032 0.000 2.412 41 K HA 0.317 4.637 4.320 -0.001 0.000 0.202 41 K C -0.310 176.311 176.600 0.035 0.000 1.102 41 K CA 0.087 56.395 56.287 0.035 0.000 1.027 41 K CB 0.145 32.670 32.500 0.042 0.000 0.931 41 K HN 0.484 nan 8.250 nan 0.000 0.557 42 c N 1.389 120.006 118.600 0.029 0.000 2.707 42 c HA 0.503 5.073 4.570 -0.001 0.000 0.313 42 c C -0.752 173.349 174.090 0.019 0.000 1.209 42 c CA -1.293 55.047 56.329 0.018 0.000 1.635 42 c CB 1.253 43.755 42.510 -0.013 0.000 2.206 42 c HN 0.363 nan 8.230 nan 0.000 0.485 43 N N 0.366 119.075 118.700 0.014 0.000 2.483 43 N HA 0.587 5.327 4.740 -0.001 0.000 0.269 43 N C -0.962 174.557 175.510 0.016 0.000 1.209 43 N CA -0.116 52.949 53.050 0.025 0.000 0.969 43 N CB 1.150 39.644 38.487 0.011 0.000 1.173 43 N HN 0.445 nan 8.380 nan 0.000 0.475 44 V N 1.090 121.033 119.914 0.049 0.000 2.577 44 V HA 0.369 4.488 4.120 -0.001 0.000 0.303 44 V C 0.146 176.246 176.094 0.010 0.000 1.042 44 V CA -0.820 61.509 62.300 0.049 0.000 0.872 44 V CB 1.989 33.887 31.823 0.124 0.000 0.998 44 V HN 0.543 nan 8.190 nan 0.000 0.423 45 R N 3.148 123.648 120.500 0.000 0.000 2.407 45 R HA 0.741 5.081 4.340 -0.001 0.000 0.303 45 R C -1.376 174.960 176.300 0.060 0.000 0.981 45 R CA -0.405 55.695 56.100 -0.001 0.000 0.905 45 R CB 1.756 32.076 30.300 0.033 0.000 1.099 45 R HN 0.547 nan 8.270 nan 0.000 0.459 46 V N 3.818 123.755 119.914 0.038 0.000 2.370 46 V HA 0.638 4.758 4.120 -0.001 0.000 0.283 46 V C -0.117 176.044 176.094 0.112 0.000 1.023 46 V CA -0.528 61.820 62.300 0.079 0.000 0.857 46 V CB 1.157 33.016 31.823 0.061 0.000 0.985 46 V HN 0.944 nan 8.190 nan 0.000 0.443 47 A N 4.694 127.567 122.820 0.090 0.000 2.423 47 A HA 0.957 5.277 4.320 -0.001 0.000 0.304 47 A C -0.529 177.062 177.584 0.011 0.000 1.104 47 A CA -0.720 51.290 52.037 -0.046 0.000 0.757 47 A CB 1.714 20.586 19.000 -0.212 0.000 1.313 47 A HN 0.897 nan 8.150 nan 0.000 0.423 48 E N -0.279 119.897 120.200 -0.041 0.000 2.359 48 E HA 0.849 5.199 4.350 -0.001 0.000 0.266 48 E C -1.155 175.511 176.600 0.110 0.000 0.920 48 E CA -0.682 55.717 56.400 -0.001 0.000 0.788 48 E CB 2.061 31.727 29.700 -0.056 0.000 1.279 48 E HN 1.071 nan 8.360 nan 0.000 0.438 49 F N -1.765 118.174 119.950 -0.018 0.000 2.770 49 F HA 0.610 5.137 4.527 -0.001 0.000 0.313 49 F C -1.398 174.471 175.800 0.115 0.000 1.154 49 F CA -0.757 57.254 58.000 0.017 0.000 0.923 49 F CB 1.512 40.517 39.000 0.008 0.000 1.301 49 F HN 0.568 nan 8.300 nan 0.000 0.449 50 T N -0.208 114.517 114.554 0.285 0.000 2.908 50 T HA 0.847 5.197 4.350 -0.001 0.000 0.290 50 T C -1.410 173.527 174.700 0.395 0.000 1.034 50 T CA -0.640 61.571 62.100 0.185 0.000 1.010 50 T CB 2.120 71.014 68.868 0.043 0.000 1.068 50 T HN 1.429 nan 8.240 nan 0.000 0.481 51 Y N -0.771 119.620 120.300 0.151 0.000 2.670 51 Y HA 0.830 5.380 4.550 -0.001 0.000 0.334 51 Y C -0.745 175.213 175.900 0.097 0.000 1.185 51 Y CA -2.041 56.152 58.100 0.156 0.000 1.053 51 Y CB 0.727 39.331 38.460 0.241 0.000 1.298 51 Y HN 0.956 nan 8.280 nan 0.000 0.459 52 A N 1.277 124.214 122.820 0.195 0.000 2.331 52 A HA 0.727 5.047 4.320 -0.001 0.000 0.283 52 A C 0.065 177.746 177.584 0.162 0.000 1.142 52 A CA 0.487 52.579 52.037 0.091 0.000 0.812 52 A CB 0.825 19.883 19.000 0.097 0.000 1.074 52 A HN 1.036 nan 8.150 nan 0.000 0.497 53 T N 0.467 115.052 114.554 0.052 0.000 2.612 53 T HA 0.645 4.995 4.350 -0.001 0.000 0.296 53 T C -1.073 173.638 174.700 0.019 0.000 1.148 53 T CA 0.120 62.273 62.100 0.088 0.000 1.077 53 T CB 0.456 69.387 68.868 0.106 0.000 1.591 53 T HN 1.096 nan 8.240 nan 0.000 0.479 54 I N -0.486 120.080 120.570 -0.007 0.000 2.846 54 I HA 0.909 5.079 4.170 -0.001 0.000 0.307 54 I C 0.575 176.618 176.117 -0.123 0.000 1.053 54 I CA -1.213 60.069 61.300 -0.030 0.000 1.050 54 I CB 1.723 39.720 38.000 -0.004 0.000 1.239 54 I HN 0.703 nan 8.210 nan 0.000 0.439 55 G N 1.501 110.249 108.800 -0.087 0.000 2.525 55 G HA2 0.383 4.342 3.960 -0.001 0.000 0.287 55 G HA3 0.383 4.342 3.960 -0.001 0.000 0.287 55 G C 0.900 175.758 174.900 -0.070 0.000 1.350 55 G CA -0.095 44.883 45.100 -0.203 0.000 1.039 55 G HN 0.964 nan 8.290 nan 0.000 0.513 56 V N -2.649 117.272 119.914 0.013 0.000 2.913 56 V HA 0.081 4.201 4.120 -0.001 0.000 0.260 56 V C 1.248 177.382 176.094 0.068 0.000 1.098 56 V CA 1.768 64.099 62.300 0.051 0.000 1.121 56 V CB -0.257 31.538 31.823 -0.048 0.000 0.714 56 V HN 0.437 nan 8.190 nan 0.000 0.487 57 E N 0.728 120.979 120.200 0.085 0.000 2.501 57 E HA 0.308 4.658 4.350 -0.001 0.000 0.200 57 E C 1.679 178.310 176.600 0.052 0.000 1.016 57 E CA 0.531 56.969 56.400 0.064 0.000 0.921 57 E CB 0.358 30.099 29.700 0.069 0.000 1.034 57 E HN 0.839 nan 8.360 nan 0.000 0.468 58 G N 2.403 111.229 108.800 0.044 0.000 2.162 58 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 58 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 58 G C 0.294 175.215 174.900 0.036 0.000 0.976 58 G CA 0.653 45.770 45.100 0.028 0.000 0.655 58 G HN 0.361 nan 8.290 nan 0.000 0.533 59 E N 1.288 121.523 120.200 0.058 0.000 2.349 59 E HA 0.454 4.804 4.350 -0.001 0.000 0.262 59 E C -2.389 174.249 176.600 0.064 0.000 1.088 59 E CA -1.899 54.539 56.400 0.063 0.000 0.899 59 E CB 1.100 30.850 29.700 0.082 0.000 1.044 59 E HN 0.225 nan 8.360 nan 0.000 0.420 60 P HA 0.206 nan 4.420 nan 0.000 0.268 60 P C -1.035 176.304 177.300 0.065 0.000 1.205 60 P CA 0.058 63.186 63.100 0.047 0.000 0.771 60 P CB 0.928 32.650 31.700 0.038 0.000 0.858 61 A N 2.217 125.058 122.820 0.036 0.000 2.599 61 A HA 0.788 5.108 4.320 -0.001 0.000 0.290 61 A C -0.469 177.090 177.584 -0.041 0.000 1.101 61 A CA -0.408 51.652 52.037 0.037 0.000 0.674 61 A CB 1.311 20.323 19.000 0.019 0.000 1.277 61 A HN 0.599 nan 8.150 nan 0.000 0.419 62 T N -1.914 112.597 114.554 -0.071 0.000 2.916 62 T HA 0.972 5.322 4.350 -0.001 0.000 0.292 62 T C -0.260 174.274 174.700 -0.276 0.000 1.064 62 T CA -0.066 61.929 62.100 -0.176 0.000 1.011 62 T CB 1.716 70.518 68.868 -0.109 0.000 1.152 62 T HN 2.452 nan 8.240 nan 0.000 0.510 63 A N 0.917 123.425 122.820 -0.520 0.000 2.599 63 A HA 0.874 5.193 4.320 -0.001 0.000 0.290 63 A C -0.286 176.993 177.584 -0.507 0.000 1.101 63 A CA -0.599 51.135 52.037 -0.505 0.000 0.674 63 A CB 1.133 19.797 19.000 -0.560 0.000 1.277 63 A HN 1.677 nan 8.150 nan 0.000 0.419 64 S N -0.720 114.846 115.700 -0.224 0.000 2.689 64 S HA 0.975 5.445 4.470 -0.001 0.000 0.306 64 S C 0.071 174.562 174.600 -0.181 0.000 1.104 64 S CA -0.185 57.906 58.200 -0.182 0.000 0.973 64 S CB 1.765 64.872 63.200 -0.155 0.000 1.121 64 S HN 2.370 nan 8.310 nan 0.000 0.523 65 G N -1.004 107.437 108.800 -0.599 0.000 2.608 65 G HA2 0.587 4.547 3.960 -0.001 0.000 0.291 65 G HA3 0.587 4.547 3.960 -0.001 0.000 0.291 65 G C -1.868 172.656 174.900 -0.627 0.000 1.425 65 G CA -0.365 44.331 45.100 -0.673 0.000 0.787 65 G HN 1.213 nan 8.290 nan 0.000 0.484 66 V N -0.094 119.717 119.914 -0.171 0.000 2.628 66 V HA 0.875 4.995 4.120 -0.001 0.000 0.306 66 V C -1.340 174.915 176.094 0.268 0.000 1.045 66 V CA -0.903 61.418 62.300 0.036 0.000 0.905 66 V CB 1.625 33.471 31.823 0.038 0.000 0.997 66 V HN 1.006 nan 8.190 nan 0.000 0.436 67 L N 6.913 128.298 121.223 0.270 0.000 2.439 67 L HA 0.642 4.982 4.340 -0.001 0.000 0.270 67 L C -1.501 175.457 176.870 0.147 0.000 0.972 67 L CA -0.125 54.862 54.840 0.245 0.000 0.836 67 L CB 1.728 43.931 42.059 0.241 0.000 1.255 67 L HN 0.641 nan 8.230 nan 0.000 0.404 68 L N 6.495 127.784 121.223 0.110 0.000 2.287 68 L HA 0.573 4.913 4.340 -0.001 0.000 0.287 68 L C -0.645 176.254 176.870 0.047 0.000 1.022 68 L CA -0.477 54.408 54.840 0.076 0.000 0.814 68 L CB 1.565 43.652 42.059 0.047 0.000 1.217 68 L HN 0.551 nan 8.230 nan 0.000 0.420 69 I N 5.391 125.983 120.570 0.036 0.000 2.389 69 I HA 0.398 4.568 4.170 -0.001 0.000 0.288 69 I C -2.167 173.884 176.117 -0.110 0.000 0.999 69 I CA -1.905 59.378 61.300 -0.027 0.000 1.129 69 I CB 2.208 40.233 38.000 0.042 0.000 1.288 69 I HN 0.352 nan 8.210 nan 0.000 0.444 70 P HA 0.492 nan 4.420 nan 0.000 0.279 70 P C -0.436 176.687 177.300 -0.295 0.000 1.252 70 P CA -0.151 62.750 63.100 -0.331 0.000 0.811 70 P CB 2.056 33.437 31.700 -0.531 0.000 1.035 71 G N -1.494 107.238 108.800 -0.113 0.000 2.547 71 G HA2 0.614 4.574 3.960 -0.001 0.000 0.291 71 G HA3 0.614 4.574 3.960 -0.001 0.000 0.291 71 G C -1.077 173.844 174.900 0.034 0.000 1.471 71 G CA -0.150 44.959 45.100 0.015 0.000 0.798 71 G HN 0.783 nan 8.290 nan 0.000 0.504 72 G N -0.787 108.048 108.800 0.057 0.000 2.321 72 G HA2 0.480 4.440 3.960 -0.001 0.000 0.339 72 G HA3 0.480 4.440 3.960 -0.001 0.000 0.339 72 G C 0.484 175.411 174.900 0.045 0.000 1.518 72 G CA 0.612 45.736 45.100 0.040 0.000 0.994 72 G HN 1.291 nan 8.290 nan 0.000 0.668 73 E N -0.338 119.879 120.200 0.029 0.000 2.160 73 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 73 E C 1.688 178.304 176.600 0.027 0.000 0.991 73 E CA 1.119 57.533 56.400 0.024 0.000 0.810 73 E CB 0.033 29.742 29.700 0.015 0.000 0.742 73 E HN 0.483 nan 8.360 nan 0.000 0.466 74 R N -0.275 120.245 120.500 0.033 0.000 2.466 74 R HA 0.242 4.582 4.340 -0.001 0.000 0.279 74 R C 0.066 176.397 176.300 0.051 0.000 0.976 74 R CA -0.030 56.090 56.100 0.033 0.000 1.081 74 R CB 0.531 30.848 30.300 0.029 0.000 1.215 74 R HN 0.136 nan 8.270 nan 0.000 0.546 75 c N 1.959 120.603 118.600 0.073 0.000 3.074 75 c HA 0.258 4.828 4.570 -0.001 0.000 0.224 75 c C 0.585 174.797 174.090 0.204 0.000 1.988 75 c CA -0.692 55.716 56.329 0.132 0.000 1.470 75 c CB -1.067 41.512 42.510 0.114 0.000 2.762 75 c HN 0.499 nan 8.230 nan 0.000 0.502 76 S N 0.719 116.475 115.700 0.094 0.000 2.585 76 S HA 0.602 5.071 4.470 -0.001 0.000 0.273 76 S C 0.823 175.325 174.600 -0.164 0.000 1.339 76 S CA 0.423 58.632 58.200 0.014 0.000 1.028 76 S CB 1.213 64.394 63.200 -0.030 0.000 0.906 76 S HN 0.831 nan 8.310 nan 0.000 0.528 77 G N 0.991 109.498 108.800 -0.487 0.000 2.516 77 G HA2 0.518 4.478 3.960 -0.001 0.000 0.276 77 G HA3 0.518 4.478 3.960 -0.001 0.000 0.276 77 G C -2.643 171.972 174.900 -0.475 0.000 1.390 77 G CA -1.383 43.090 45.100 -1.046 0.000 1.050 77 G HN 0.636 nan 8.290 nan 0.000 0.519 78 P HA 0.368 nan 4.420 nan 0.000 0.276 78 P C -1.364 175.644 177.300 -0.487 0.000 1.244 78 P CA -0.175 62.651 63.100 -0.457 0.000 0.801 78 P CB 0.528 32.109 31.700 -0.197 0.000 1.006 79 Y N 0.209 120.488 120.300 -0.035 0.000 2.468 79 Y HA 0.457 5.007 4.550 -0.001 0.000 0.342 79 Y C -2.033 173.839 175.900 -0.046 0.000 1.021 79 Y CA -2.839 55.223 58.100 -0.063 0.000 1.079 79 Y CB 0.825 39.262 38.460 -0.039 0.000 1.226 79 Y HN 0.279 nan 8.280 nan 0.000 0.460 80 P HA 0.189 nan 4.420 nan 0.000 0.276 80 P C -1.145 176.241 177.300 0.143 0.000 1.244 80 P CA -0.372 62.769 63.100 0.068 0.000 0.801 80 P CB 1.832 33.529 31.700 -0.006 0.000 1.006 81 L N 3.119 124.434 121.223 0.154 0.000 2.280 81 L HA 0.431 4.770 4.340 -0.001 0.000 0.287 81 L C -0.962 176.018 176.870 0.183 0.000 1.023 81 L CA -0.740 54.201 54.840 0.169 0.000 0.819 81 L CB 0.508 42.663 42.059 0.160 0.000 1.212 81 L HN 0.170 nan 8.230 nan 0.000 0.420 82 L N 5.433 126.781 121.223 0.208 0.000 2.280 82 L HA 0.774 5.114 4.340 -0.001 0.000 0.287 82 L C 0.284 177.271 176.870 0.195 0.000 1.023 82 L CA 0.002 54.966 54.840 0.207 0.000 0.819 82 L CB 1.200 43.399 42.059 0.233 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 G N 4.944 113.839 108.800 0.158 0.000 2.353 83 G HA2 0.267 4.226 3.960 -0.001 0.000 0.284 83 G HA3 0.267 4.226 3.960 -0.001 0.000 0.284 83 G C -1.531 173.517 174.900 0.246 0.000 1.172 83 G CA -0.431 44.762 45.100 0.155 0.000 0.854 83 G HN 0.703 nan 8.290 nan 0.000 0.485 84 W N 2.624 123.969 121.300 0.075 0.000 2.702 84 W HA 0.620 5.280 4.660 -0.000 0.000 0.331 84 W C -0.566 176.025 176.519 0.120 0.000 1.049 84 W CA -1.196 56.203 57.345 0.091 0.000 1.230 84 W CB 2.312 31.824 29.460 0.087 0.000 1.408 84 W HN 0.728 nan 8.180 nan 0.000 0.492 85 G N 5.136 113.484 108.800 -0.752 0.000 2.370 85 G HA2 0.304 4.264 3.960 -0.001 0.000 0.317 85 G HA3 0.304 4.264 3.960 -0.001 0.000 0.317 85 G C -0.455 174.005 174.900 -0.733 0.000 1.162 85 G CA -0.530 44.284 45.100 -0.478 0.000 0.922 85 G HN 0.702 nan 8.290 nan 0.000 0.454 86 H N 2.086 121.016 119.070 -0.234 0.000 2.546 86 H HA 0.473 5.029 4.556 -0.001 0.000 0.365 86 H C -2.376 173.002 175.328 0.083 0.000 1.220 86 H CA -1.785 54.277 56.048 0.023 0.000 1.386 86 H CB 1.769 31.550 29.762 0.032 0.000 1.510 86 H HN 0.267 nan 8.280 nan 0.000 0.591 87 P HA 0.013 nan 4.420 nan 0.000 0.279 87 P C -0.273 177.263 177.300 0.393 0.000 1.282 87 P CA -0.490 62.755 63.100 0.241 0.000 0.788 87 P CB 0.279 32.084 31.700 0.175 0.000 1.139 88 T N 0.860 115.595 114.554 0.301 0.000 2.849 88 T HA 0.021 4.371 4.350 -0.001 0.000 0.289 88 T C 0.317 175.188 174.700 0.285 0.000 1.010 88 T CA 0.890 63.190 62.100 0.334 0.000 1.161 88 T CB -0.462 68.564 68.868 0.263 0.000 0.989 88 T HN 0.401 nan 8.240 nan 0.000 0.523 89 E N 1.383 121.773 120.200 0.317 0.000 2.255 89 E HA 0.575 4.924 4.350 -0.001 0.000 0.256 89 E C 0.058 176.849 176.600 0.319 0.000 0.887 89 E CA -0.628 55.904 56.400 0.219 0.000 0.782 89 E CB 0.807 30.553 29.700 0.078 0.000 1.214 89 E HN 0.499 nan 8.360 nan 0.000 0.417 90 A N 4.476 127.423 122.820 0.211 0.000 2.220 90 A HA 0.189 4.509 4.320 -0.001 0.000 0.211 90 A C 0.354 177.927 177.584 -0.018 0.000 1.176 90 A CA -0.164 51.915 52.037 0.070 0.000 0.834 90 A CB 0.057 19.040 19.000 -0.028 0.000 0.868 90 A HN 0.476 nan 8.150 nan 0.000 0.488 91 L N 0.884 122.108 121.223 0.002 0.000 2.312 91 L HA 0.311 4.650 4.340 -0.001 0.000 0.287 91 L C 1.503 178.370 176.870 -0.005 0.000 1.091 91 L CA -0.182 54.643 54.840 -0.024 0.000 0.846 91 L CB 0.163 42.205 42.059 -0.028 0.000 1.219 91 L HN 0.438 nan 8.230 nan 0.000 0.439 92 R N 4.076 124.576 120.500 0.001 0.000 2.113 92 R HA -0.237 4.102 4.340 -0.001 0.000 0.244 92 R C 1.511 177.815 176.300 0.006 0.000 1.142 92 R CA 2.010 58.126 56.100 0.025 0.000 0.953 92 R CB -0.089 30.226 30.300 0.025 0.000 0.860 92 R HN 0.807 nan 8.270 nan 0.000 0.438 93 A N 0.406 123.219 122.820 -0.012 0.000 2.167 93 A HA -0.048 4.272 4.320 -0.001 0.000 0.214 93 A C 0.848 178.411 177.584 -0.036 0.000 1.151 93 A CA 0.066 52.091 52.037 -0.021 0.000 0.735 93 A CB -0.164 18.824 19.000 -0.021 0.000 0.802 93 A HN 0.450 nan 8.150 nan 0.000 0.467 94 Q N 1.520 121.293 119.800 -0.045 0.000 2.269 94 Q HA 0.099 4.438 4.340 -0.001 0.000 0.300 94 Q C -0.824 175.118 176.000 -0.097 0.000 1.070 94 Q CA 1.057 56.818 55.803 -0.071 0.000 0.957 94 Q CB -0.027 28.659 28.738 -0.087 0.000 1.131 94 Q HN 0.577 nan 8.270 nan 0.000 0.377 95 E N 3.446 123.592 120.200 -0.090 0.000 2.191 95 E HA 0.112 4.461 4.350 -0.001 0.000 0.263 95 E C 0.083 176.624 176.600 -0.098 0.000 0.881 95 E CA -0.430 55.911 56.400 -0.097 0.000 0.757 95 E CB 1.350 31.007 29.700 -0.073 0.000 1.147 95 E HN 0.677 nan 8.360 nan 0.000 0.414 96 Q N 1.679 121.408 119.800 -0.119 0.000 2.096 96 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 96 Q C 2.025 178.001 176.000 -0.040 0.000 0.982 96 Q CA 1.847 57.599 55.803 -0.084 0.000 0.850 96 Q CB -0.158 28.548 28.738 -0.053 0.000 0.901 96 Q HN 0.664 nan 8.270 nan 0.000 0.422 97 A N 1.588 124.386 122.820 -0.038 0.000 1.883 97 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 97 A C 1.937 179.522 177.584 0.003 0.000 1.186 97 A CA 1.648 53.679 52.037 -0.010 0.000 0.624 97 A CB -0.340 18.645 19.000 -0.025 0.000 0.822 97 A HN 0.191 nan 8.150 nan 0.000 0.444 98 K N -0.941 119.451 120.400 -0.014 0.000 2.217 98 K HA -0.127 4.192 4.320 -0.001 0.000 0.202 98 K C 2.051 178.652 176.600 0.002 0.000 1.051 98 K CA 1.260 57.545 56.287 -0.003 0.000 0.952 98 K CB -0.024 32.467 32.500 -0.014 0.000 0.736 98 K HN 0.489 nan 8.250 nan 0.000 0.453 99 E N 1.624 121.816 120.200 -0.014 0.000 2.072 99 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 99 E C 1.672 178.271 176.600 -0.002 0.000 0.985 99 E CA 1.145 57.536 56.400 -0.015 0.000 0.801 99 E CB -0.124 29.556 29.700 -0.034 0.000 0.750 99 E HN 0.221 nan 8.360 nan 0.000 0.452 100 I N 0.301 120.875 120.570 0.008 0.000 2.286 100 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 100 I C 2.735 178.901 176.117 0.081 0.000 1.115 100 I CA 0.912 62.226 61.300 0.023 0.000 1.392 100 I CB -0.348 37.679 38.000 0.046 0.000 1.065 100 I HN 0.116 nan 8.210 nan 0.000 0.418 101 R N 1.171 121.734 120.500 0.105 0.000 2.081 101 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 101 R C 1.675 178.033 176.300 0.097 0.000 1.131 101 R CA 1.896 58.084 56.100 0.145 0.000 0.960 101 R CB -0.425 29.927 30.300 0.087 0.000 0.856 101 R HN 0.333 nan 8.270 nan 0.000 0.436 102 D N 0.225 120.653 120.400 0.047 0.000 2.144 102 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 102 D C 1.383 177.692 176.300 0.014 0.000 0.984 102 D CA 1.432 55.448 54.000 0.027 0.000 0.834 102 D CB -0.147 40.659 40.800 0.009 0.000 0.955 102 D HN 0.309 nan 8.370 nan 0.000 0.465 103 A N 0.312 123.131 122.820 -0.002 0.000 2.238 103 A HA -0.025 4.295 4.320 -0.001 0.000 0.208 103 A C 0.577 178.117 177.584 -0.072 0.000 1.177 103 A CA 0.049 52.064 52.037 -0.038 0.000 0.804 103 A CB -0.428 18.538 19.000 -0.057 0.000 0.823 103 A HN 0.179 nan 8.150 nan 0.000 0.482 104 K N -1.747 118.639 120.400 -0.024 0.000 3.156 104 K HA -0.243 4.077 4.320 -0.001 0.000 0.266 104 K C 0.917 177.237 176.600 -0.467 0.000 0.966 104 K CA 0.375 56.639 56.287 -0.037 0.000 0.719 104 K CB -2.172 30.329 32.500 0.002 0.000 1.333 104 K HN 1.511 nan 8.250 nan 0.000 0.468 105 G N 0.634 109.006 108.800 -0.713 0.000 2.205 105 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.261 105 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.261 105 G C -0.066 174.546 174.900 -0.480 0.000 0.980 105 G CA 0.347 44.784 45.100 -1.105 0.000 0.632 105 G HN 0.569 nan 8.290 nan 0.000 0.533 106 D N 1.194 121.416 120.400 -0.298 0.000 2.545 106 D HA 0.467 5.107 4.640 -0.001 0.000 0.227 106 D C -0.173 176.040 176.300 -0.146 0.000 1.150 106 D CA 0.221 54.109 54.000 -0.186 0.000 1.046 106 D CB -0.346 40.375 40.800 -0.131 0.000 1.098 106 D HN 0.408 nan 8.370 nan 0.000 0.502 107 D N 1.301 121.607 120.400 -0.157 0.000 2.927 107 D HA 0.225 4.864 4.640 -0.001 0.000 0.219 107 D C -1.903 174.301 176.300 -0.161 0.000 1.248 107 D CA -1.512 52.403 54.000 -0.141 0.000 0.861 107 D CB 1.875 42.596 40.800 -0.131 0.000 1.677 107 D HN -0.052 nan 8.370 nan 0.000 0.511 108 P HA -0.131 nan 4.420 nan 0.000 0.219 108 P C 1.482 178.636 177.300 -0.243 0.000 1.146 108 P CA 0.779 63.767 63.100 -0.187 0.000 0.808 108 P CB 0.381 31.970 31.700 -0.185 0.000 0.779 109 L N -1.058 119.973 121.223 -0.319 0.000 2.131 109 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 109 L C 2.659 179.409 176.870 -0.200 0.000 1.092 109 L CA 1.179 55.798 54.840 -0.367 0.000 0.759 109 L CB -0.790 40.993 42.059 -0.461 0.000 0.903 109 L HN -0.111 nan 8.230 nan 0.000 0.435 110 V N -0.462 119.364 119.914 -0.147 0.000 2.331 110 V HA -0.200 3.919 4.120 -0.001 0.000 0.242 110 V C 2.707 178.758 176.094 -0.072 0.000 1.034 110 V CA 2.143 64.397 62.300 -0.076 0.000 1.027 110 V CB -0.605 31.173 31.823 -0.075 0.000 0.667 110 V HN 0.613 nan 8.190 nan 0.000 0.457 111 T N -1.465 113.029 114.554 -0.100 0.000 2.951 111 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 111 T C 1.871 176.533 174.700 -0.063 0.000 1.073 111 T CA 0.885 62.938 62.100 -0.079 0.000 1.134 111 T CB -0.097 68.716 68.868 -0.092 0.000 0.884 111 T HN 0.285 nan 8.240 nan 0.000 0.479 112 R N 0.043 120.490 120.500 -0.088 0.000 2.250 112 R HA 0.485 4.825 4.340 -0.001 0.000 0.194 112 R C 2.091 178.344 176.300 -0.078 0.000 0.927 112 R CA 0.258 56.311 56.100 -0.079 0.000 1.052 112 R CB -0.266 29.970 30.300 -0.105 0.000 1.055 112 R HN 0.407 nan 8.270 nan 0.000 0.537 113 L N -0.727 120.434 121.223 -0.104 0.000 2.488 113 L HA 0.312 4.652 4.340 -0.001 0.000 0.186 113 L C 2.340 179.263 176.870 0.088 0.000 1.124 113 L CA 0.735 55.516 54.840 -0.097 0.000 0.838 113 L CB -0.629 41.289 42.059 -0.236 0.000 1.107 113 L HN -0.020 nan 8.230 nan 0.000 0.494 114 A N 0.599 123.434 122.820 0.024 0.000 1.940 114 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 114 A C 2.393 179.992 177.584 0.025 0.000 1.176 114 A CA 2.047 54.105 52.037 0.034 0.000 0.631 114 A CB -0.758 18.244 19.000 0.004 0.000 0.814 114 A HN 0.526 nan 8.150 nan 0.000 0.446 115 S N -1.398 114.318 115.700 0.027 0.000 2.507 115 S HA -0.071 4.399 4.470 -0.001 0.000 0.235 115 S C 1.306 175.935 174.600 0.049 0.000 0.988 115 S CA 1.055 59.272 58.200 0.027 0.000 0.944 115 S CB -0.086 63.123 63.200 0.016 0.000 0.762 115 S HN 0.521 nan 8.310 nan 0.000 0.526 116 Q N 0.283 120.144 119.800 0.102 0.000 2.198 116 Q HA 0.344 4.684 4.340 -0.001 0.000 0.209 116 Q C 1.163 177.233 176.000 0.116 0.000 0.848 116 Q CA 0.561 56.449 55.803 0.141 0.000 0.974 116 Q CB 0.604 29.476 28.738 0.223 0.000 1.115 116 Q HN 0.752 nan 8.270 nan 0.000 0.494 117 G N 0.336 109.165 108.800 0.049 0.000 2.163 117 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.213 117 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.213 117 G C -0.449 174.377 174.900 -0.124 0.000 0.991 117 G CA -0.501 44.568 45.100 -0.051 0.000 0.653 117 G HN 0.253 nan 8.290 nan 0.000 0.518 118 Y N 0.382 120.663 120.300 -0.032 0.000 2.327 118 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 118 Y C 0.910 176.783 175.900 -0.045 0.000 1.035 118 Y CA -0.708 57.393 58.100 0.002 0.000 1.165 118 Y CB 1.695 40.166 38.460 0.017 0.000 1.181 118 Y HN 0.038 nan 8.280 nan 0.000 0.494 119 V N 5.504 125.488 119.914 0.117 0.000 2.488 119 V HA 0.205 4.325 4.120 -0.001 0.000 0.277 119 V C -0.177 175.997 176.094 0.133 0.000 1.046 119 V CA -0.551 61.793 62.300 0.074 0.000 0.986 119 V CB 0.772 32.652 31.823 0.095 0.000 0.989 119 V HN 0.483 nan 8.190 nan 0.000 0.475 120 V N 6.135 126.112 119.914 0.105 0.000 2.417 120 V HA 0.526 4.646 4.120 -0.001 0.000 0.291 120 V C -0.240 175.942 176.094 0.147 0.000 1.024 120 V CA -0.528 61.843 62.300 0.118 0.000 0.861 120 V CB 1.878 33.726 31.823 0.041 0.000 0.985 120 V HN 0.586 nan 8.190 nan 0.000 0.436 121 V N 3.411 123.439 119.914 0.191 0.000 2.531 121 V HA 0.906 5.025 4.120 -0.001 0.000 0.301 121 V C 0.400 176.657 176.094 0.273 0.000 1.034 121 V CA -0.285 62.155 62.300 0.234 0.000 0.865 121 V CB 1.883 33.822 31.823 0.194 0.000 0.995 121 V HN 1.000 nan 8.190 nan 0.000 0.424 122 G N 1.680 110.649 108.800 0.282 0.000 2.662 122 G HA2 0.560 4.520 3.960 -0.001 0.000 0.302 122 G HA3 0.560 4.520 3.960 -0.001 0.000 0.302 122 G C -0.904 174.114 174.900 0.196 0.000 1.389 122 G CA -0.466 44.807 45.100 0.288 0.000 0.998 122 G HN 0.685 nan 8.290 nan 0.000 0.502 123 S N 0.249 116.067 115.700 0.196 0.000 2.585 123 S HA 0.291 4.760 4.470 -0.001 0.000 0.277 123 S C 0.504 175.151 174.600 0.078 0.000 1.241 123 S CA -0.609 57.714 58.200 0.205 0.000 1.041 123 S CB 1.194 64.611 63.200 0.362 0.000 0.987 123 S HN 0.476 nan 8.310 nan 0.000 0.512 124 D N 2.232 122.671 120.400 0.065 0.000 2.363 124 D HA 0.150 4.790 4.640 -0.001 0.000 0.220 124 D C -0.366 175.999 176.300 0.110 0.000 0.994 124 D CA 0.799 54.815 54.000 0.026 0.000 0.890 124 D CB -0.248 40.532 40.800 -0.032 0.000 0.906 124 D HN 0.677 nan 8.370 nan 0.000 0.530 125 Y N -1.599 118.791 120.300 0.151 0.000 2.511 125 Y HA -0.265 4.285 4.550 -0.000 0.000 0.091 125 Y C 0.195 176.147 175.900 0.085 0.000 1.707 125 Y CA -1.118 57.050 58.100 0.113 0.000 1.417 125 Y CB -0.701 37.824 38.460 0.108 0.000 2.062 125 Y HN -0.185 nan 8.280 nan 0.000 0.255 126 L N 1.386 122.751 121.223 0.236 0.000 2.490 126 L HA 0.225 4.565 4.340 -0.001 0.000 0.274 126 L C 1.286 178.282 176.870 0.209 0.000 1.201 126 L CA 1.407 56.265 54.840 0.031 0.000 0.869 126 L CB 0.276 42.135 42.059 -0.335 0.000 1.123 126 L HN 1.033 nan 8.230 nan 0.000 0.484 127 G N 3.045 111.946 108.800 0.168 0.000 2.179 127 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 127 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 127 G C -0.130 174.870 174.900 0.166 0.000 0.977 127 G CA 0.071 45.294 45.100 0.204 0.000 0.641 127 G HN 0.423 nan 8.290 nan 0.000 0.533 128 L N -1.131 120.166 121.223 0.123 0.000 2.283 128 L HA 0.743 5.082 4.340 -0.001 0.000 0.259 128 L C 1.563 178.443 176.870 0.016 0.000 1.027 128 L CA -0.444 54.433 54.840 0.062 0.000 0.828 128 L CB 1.475 43.555 42.059 0.035 0.000 1.380 128 L HN 1.046 nan 8.230 nan 0.000 0.425 129 G N 0.768 109.557 108.800 -0.018 0.000 2.583 129 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.292 129 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.292 129 G C 0.416 175.295 174.900 -0.033 0.000 1.203 129 G CA 0.543 45.617 45.100 -0.042 0.000 0.987 129 G HN 0.689 nan 8.290 nan 0.000 0.554 130 K N 0.766 121.136 120.400 -0.050 0.000 2.417 130 K HA 0.380 4.700 4.320 -0.001 0.000 0.196 130 K C 1.322 177.894 176.600 -0.045 0.000 1.023 130 K CA 0.567 56.827 56.287 -0.045 0.000 1.122 130 K CB 0.351 32.818 32.500 -0.054 0.000 0.850 130 K HN 0.435 nan 8.250 nan 0.000 0.521 131 S N 2.361 118.037 115.700 -0.040 0.000 2.568 131 S HA -0.023 4.447 4.470 -0.001 0.000 0.282 131 S C 0.959 175.564 174.600 0.009 0.000 1.338 131 S CA -0.488 57.693 58.200 -0.033 0.000 1.045 131 S CB 0.402 63.599 63.200 -0.005 0.000 0.873 131 S HN 0.430 nan 8.310 nan 0.000 0.516 132 N N 3.217 121.930 118.700 0.021 0.000 2.336 132 N HA -0.019 4.720 4.740 -0.001 0.000 0.189 132 N C -0.429 175.122 175.510 0.068 0.000 1.113 132 N CA -0.056 53.014 53.050 0.033 0.000 0.858 132 N CB -0.432 38.067 38.487 0.020 0.000 0.970 132 N HN 0.562 nan 8.380 nan 0.000 0.471 133 Y N 1.232 121.482 120.300 -0.082 0.000 2.425 133 Y HA 0.339 4.888 4.550 -0.001 0.000 0.331 133 Y C 1.606 177.440 175.900 -0.110 0.000 1.157 133 Y CA -0.447 57.574 58.100 -0.132 0.000 1.372 133 Y CB 1.100 39.436 38.460 -0.207 0.000 1.253 133 Y HN 0.183 nan 8.280 nan 0.000 0.536 134 A N 5.172 127.805 122.820 -0.312 0.000 2.121 134 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 134 A C -0.297 177.287 177.584 -0.000 0.000 1.154 134 A CA 1.578 53.538 52.037 -0.129 0.000 0.679 134 A CB -0.803 18.125 19.000 -0.120 0.000 0.795 134 A HN 0.767 nan 8.150 nan 0.000 0.458 135 Y N -4.308 115.948 120.300 -0.074 0.000 2.705 135 Y HA 0.635 5.185 4.550 -0.000 0.000 0.332 135 Y C -0.520 175.550 175.900 0.283 0.000 1.221 135 Y CA -1.729 56.372 58.100 0.002 0.000 1.059 135 Y CB 0.540 38.788 38.460 -0.353 0.000 1.298 135 Y HN 0.132 nan 8.280 nan 0.000 0.459 136 H N 1.935 121.232 119.070 0.378 0.000 2.504 136 H HA 0.419 4.975 4.556 -0.001 0.000 0.322 136 H C -2.767 172.827 175.328 0.443 0.000 1.055 136 H CA -2.599 53.645 56.048 0.328 0.000 1.231 136 H CB 2.215 32.228 29.762 0.418 0.000 1.417 136 H HN 0.455 nan 8.280 nan 0.000 0.472 137 P HA -0.013 nan 4.420 nan 0.000 0.241 137 P C -0.850 176.196 177.300 -0.424 0.000 1.760 137 P CA -0.154 62.877 63.100 -0.115 0.000 1.081 137 P CB -1.087 30.559 31.700 -0.089 0.000 1.975 138 Y N 3.628 123.583 120.300 -0.575 0.000 2.721 138 Y HA -0.044 4.505 4.550 -0.001 0.000 0.329 138 Y C 1.330 177.103 175.900 -0.212 0.000 1.211 138 Y CA -0.124 57.688 58.100 -0.480 0.000 1.512 138 Y CB -0.191 37.955 38.460 -0.524 0.000 1.249 138 Y HN 0.231 nan 8.280 nan 0.000 0.549 139 L N 4.817 125.708 121.223 -0.553 0.000 4.040 139 L HA -0.342 3.998 4.340 -0.001 0.000 0.410 139 L C -0.087 176.665 176.870 -0.197 0.000 1.187 139 L CA 0.880 55.359 54.840 -0.602 0.000 0.956 139 L CB -1.686 39.877 42.059 -0.827 0.000 2.022 139 L HN 0.781 nan 8.230 nan 0.000 0.897 140 H N -0.049 118.924 119.070 -0.162 0.000 2.741 140 H HA 0.232 4.788 4.556 -0.001 0.000 0.282 140 H C 1.188 176.507 175.328 -0.015 0.000 1.122 140 H CA 0.224 56.247 56.048 -0.042 0.000 1.293 140 H CB 1.079 30.792 29.762 -0.082 0.000 1.415 140 H HN 0.248 nan 8.280 nan 0.000 0.472 141 S N 3.715 119.330 115.700 -0.143 0.000 2.368 141 S HA -0.292 4.177 4.470 -0.001 0.000 0.226 141 S C 2.326 176.702 174.600 -0.374 0.000 1.044 141 S CA 1.570 59.632 58.200 -0.230 0.000 1.062 141 S CB -0.185 62.888 63.200 -0.212 0.000 0.931 141 S HN 0.788 nan 8.310 nan 0.000 0.440 142 A N 1.684 124.147 122.820 -0.596 0.000 1.883 142 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 142 A C 2.409 179.829 177.584 -0.273 0.000 1.186 142 A CA 2.293 54.077 52.037 -0.422 0.000 0.624 142 A CB -0.989 17.777 19.000 -0.390 0.000 0.822 142 A HN 0.668 nan 8.150 nan 0.000 0.444 143 S N -0.686 114.874 115.700 -0.234 0.000 2.461 143 S HA -0.036 4.433 4.470 -0.001 0.000 0.228 143 S C 1.573 176.100 174.600 -0.122 0.000 1.005 143 S CA 1.020 59.183 58.200 -0.063 0.000 0.942 143 S CB -0.250 62.996 63.200 0.076 0.000 0.776 143 S HN 0.653 nan 8.310 nan 0.000 0.514 144 E N 1.622 121.705 120.200 -0.195 0.000 2.072 144 E HA 0.020 4.369 4.350 -0.001 0.000 0.191 144 E C 2.361 178.857 176.600 -0.172 0.000 0.985 144 E CA 0.986 57.218 56.400 -0.280 0.000 0.801 144 E CB -0.314 29.201 29.700 -0.307 0.000 0.750 144 E HN 0.704 nan 8.360 nan 0.000 0.452 145 A N 1.271 123.992 122.820 -0.165 0.000 1.872 145 A HA -0.175 4.145 4.320 -0.001 0.000 0.214 145 A C 2.337 179.874 177.584 -0.079 0.000 1.187 145 A CA 1.764 53.721 52.037 -0.134 0.000 0.614 145 A CB -0.643 18.258 19.000 -0.165 0.000 0.826 145 A HN 0.325 nan 8.150 nan 0.000 0.442 146 S N 0.441 116.103 115.700 -0.064 0.000 2.368 146 S HA -0.027 4.443 4.470 -0.001 0.000 0.225 146 S C 2.099 176.733 174.600 0.057 0.000 1.030 146 S CA 1.459 59.653 58.200 -0.011 0.000 0.999 146 S CB -0.737 62.451 63.200 -0.021 0.000 0.844 146 S HN 0.898 nan 8.310 nan 0.000 0.459 147 A N 1.682 124.542 122.820 0.067 0.000 1.898 147 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 147 A C 2.433 180.155 177.584 0.230 0.000 1.181 147 A CA 1.987 54.144 52.037 0.200 0.000 0.620 147 A CB -1.563 17.551 19.000 0.190 0.000 0.819 147 A HN 0.571 nan 8.150 nan 0.000 0.442 148 T N 0.259 114.885 114.554 0.119 0.000 2.737 148 T HA -0.056 4.294 4.350 -0.001 0.000 0.265 148 T C 1.816 176.507 174.700 -0.016 0.000 1.038 148 T CA 1.441 63.586 62.100 0.075 0.000 1.144 148 T CB -0.381 68.499 68.868 0.021 0.000 0.866 148 T HN 0.401 nan 8.240 nan 0.000 0.434 149 I N 1.393 121.928 120.570 -0.059 0.000 2.163 149 I HA -0.191 3.979 4.170 -0.001 0.000 0.243 149 I C 2.180 178.307 176.117 0.018 0.000 1.085 149 I CA 1.279 62.510 61.300 -0.115 0.000 1.347 149 I CB -0.314 37.648 38.000 -0.064 0.000 1.044 149 I HN 0.132 nan 8.210 nan 0.000 0.408 150 D N 0.769 121.209 120.400 0.066 0.000 2.224 150 D HA -0.075 4.565 4.640 -0.001 0.000 0.205 150 D C 2.175 178.284 176.300 -0.319 0.000 0.965 150 D CA 1.207 55.246 54.000 0.065 0.000 0.852 150 D CB -0.063 40.915 40.800 0.296 0.000 0.947 150 D HN 0.347 nan 8.370 nan 0.000 0.494 151 A N 0.451 123.020 122.820 -0.419 0.000 1.929 151 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 151 A C 2.202 179.679 177.584 -0.179 0.000 1.176 151 A CA 0.911 52.606 52.037 -0.571 0.000 0.628 151 A CB -0.408 18.545 19.000 -0.078 0.000 0.816 151 A HN 0.128 nan 8.150 nan 0.000 0.444 152 M N -1.124 118.440 119.600 -0.060 0.000 2.175 152 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 152 M C 2.351 178.691 176.300 0.066 0.000 1.063 152 M CA 1.314 56.633 55.300 0.031 0.000 1.119 152 M CB -0.307 32.317 32.600 0.041 0.000 1.377 152 M HN 0.342 nan 8.290 nan 0.000 0.415 153 R N 0.339 120.890 120.500 0.085 0.000 2.073 153 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 153 R C 2.415 178.680 176.300 -0.058 0.000 1.134 153 R CA 1.580 57.721 56.100 0.070 0.000 0.952 153 R CB -0.539 29.821 30.300 0.100 0.000 0.850 153 R HN 0.362 nan 8.270 nan 0.000 0.433 154 A N 1.138 123.861 122.820 -0.162 0.000 1.898 154 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 154 A C 2.355 179.675 177.584 -0.441 0.000 1.181 154 A CA 1.551 53.448 52.037 -0.232 0.000 0.620 154 A CB -0.627 18.263 19.000 -0.183 0.000 0.819 154 A HN 0.396 nan 8.150 nan 0.000 0.442 155 A N -0.194 122.268 122.820 -0.598 0.000 1.933 155 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 155 A C 2.215 179.655 177.584 -0.240 0.000 1.175 155 A CA 1.560 53.240 52.037 -0.595 0.000 0.628 155 A CB -0.474 18.298 19.000 -0.381 0.000 0.814 155 A HN 0.539 nan 8.150 nan 0.000 0.444 156 R N -0.310 120.117 120.500 -0.122 0.000 2.120 156 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 156 R C 2.402 178.680 176.300 -0.036 0.000 1.123 156 R CA 1.447 57.524 56.100 -0.037 0.000 0.975 156 R CB -0.253 30.047 30.300 -0.001 0.000 0.866 156 R HN 0.529 nan 8.270 nan 0.000 0.446 157 S N 0.002 115.660 115.700 -0.069 0.000 2.387 157 S HA -0.073 4.397 4.470 -0.001 0.000 0.226 157 S C 2.030 176.628 174.600 -0.004 0.000 1.026 157 S CA 0.974 59.153 58.200 -0.034 0.000 0.972 157 S CB 0.005 63.176 63.200 -0.048 0.000 0.814 157 S HN 0.071 nan 8.310 nan 0.000 0.477 158 V N 2.254 122.132 119.914 -0.060 0.000 2.343 158 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 158 V C 2.151 178.306 176.094 0.102 0.000 1.051 158 V CA 1.496 63.807 62.300 0.017 0.000 1.036 158 V CB -0.743 31.020 31.823 -0.099 0.000 0.654 158 V HN 0.406 nan 8.190 nan 0.000 0.451 159 L N -0.606 120.645 121.223 0.047 0.000 2.083 159 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 159 L C 2.670 179.586 176.870 0.077 0.000 1.083 159 L CA 1.568 56.453 54.840 0.075 0.000 0.752 159 L CB -0.625 41.469 42.059 0.058 0.000 0.899 159 L HN 0.362 nan 8.230 nan 0.000 0.433 160 Q N -1.003 118.838 119.800 0.068 0.000 2.050 160 Q HA -0.264 4.076 4.340 -0.001 0.000 0.202 160 Q C 2.204 178.266 176.000 0.104 0.000 0.980 160 Q CA 1.772 57.616 55.803 0.068 0.000 0.840 160 Q CB -0.243 28.528 28.738 0.055 0.000 0.898 160 Q HN 0.478 nan 8.270 nan 0.000 0.424 161 H N 0.518 119.605 119.070 0.029 0.000 2.387 161 H HA -0.032 4.524 4.556 -0.001 0.000 0.299 161 H C 1.602 176.953 175.328 0.038 0.000 1.090 161 H CA 1.278 57.348 56.048 0.036 0.000 1.332 161 H CB -0.035 29.759 29.762 0.053 0.000 1.386 161 H HN 0.120 nan 8.280 nan 0.000 0.516 162 L N -0.071 121.161 121.223 0.014 0.000 2.478 162 L HA -0.007 4.333 4.340 -0.001 0.000 0.223 162 L C 0.764 177.606 176.870 -0.047 0.000 1.140 162 L CA 0.677 55.483 54.840 -0.057 0.000 0.842 162 L CB -0.034 42.045 42.059 0.033 0.000 0.953 162 L HN 0.254 nan 8.230 nan 0.000 0.452 163 K N -0.307 120.087 120.400 -0.011 0.000 3.230 163 K HA -0.135 4.184 4.320 -0.001 0.000 0.285 163 K C -0.029 176.582 176.600 0.018 0.000 1.196 163 K CA 0.387 56.671 56.287 -0.004 0.000 0.838 163 K CB -2.164 30.317 32.500 -0.031 0.000 1.262 163 K HN 0.229 nan 8.250 nan 0.000 0.492 164 T N 3.141 117.726 114.554 0.052 0.000 2.853 164 T HA 0.126 4.476 4.350 -0.001 0.000 0.298 164 T C -1.821 172.928 174.700 0.083 0.000 0.978 164 T CA -0.740 61.422 62.100 0.103 0.000 1.152 164 T CB 0.585 69.541 68.868 0.147 0.000 0.914 164 T HN 0.077 nan 8.240 nan 0.000 0.539 165 P HA 0.263 nan 4.420 nan 0.000 0.275 165 P C -0.829 176.438 177.300 -0.055 0.000 1.276 165 P CA -0.210 62.856 63.100 -0.057 0.000 0.782 165 P CB 0.404 32.006 31.700 -0.165 0.000 0.851 166 L N 2.776 124.000 121.223 0.001 0.000 2.325 166 L HA 0.252 4.592 4.340 -0.001 0.000 0.278 166 L C 1.896 178.766 176.870 -0.000 0.000 1.023 166 L CA -0.459 54.402 54.840 0.036 0.000 0.811 166 L CB 1.670 43.771 42.059 0.070 0.000 1.249 166 L HN 0.325 nan 8.230 nan 0.000 0.431 167 S N 0.448 116.152 115.700 0.006 0.000 2.461 167 S HA 0.049 4.519 4.470 -0.001 0.000 0.228 167 S C 1.336 175.963 174.600 0.044 0.000 1.005 167 S CA 0.566 58.767 58.200 0.003 0.000 0.942 167 S CB 0.198 63.396 63.200 -0.003 0.000 0.776 167 S HN 1.112 nan 8.310 nan 0.000 0.514 168 G N 0.885 109.727 108.800 0.070 0.000 2.232 168 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.226 168 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.226 168 G C -0.044 174.952 174.900 0.160 0.000 0.996 168 G CA -0.084 45.078 45.100 0.103 0.000 0.626 168 G HN 0.567 nan 8.290 nan 0.000 0.509 169 K N 0.673 121.144 120.400 0.118 0.000 2.298 169 K HA 0.566 4.885 4.320 -0.001 0.000 0.280 169 K C -0.156 176.481 176.600 0.063 0.000 1.032 169 K CA -0.216 56.096 56.287 0.041 0.000 0.958 169 K CB 2.179 34.673 32.500 -0.010 0.000 0.978 169 K HN 0.085 nan 8.250 nan 0.000 0.472 170 V N 4.303 124.240 119.914 0.038 0.000 2.680 170 V HA 0.491 4.611 4.120 -0.001 0.000 0.309 170 V C -0.241 175.889 176.094 0.059 0.000 1.052 170 V CA -0.851 61.508 62.300 0.100 0.000 0.908 170 V CB 1.743 33.677 31.823 0.184 0.000 1.001 170 V HN 0.755 nan 8.190 nan 0.000 0.431 171 M N 4.181 123.837 119.600 0.093 0.000 2.631 171 M HA 0.705 5.184 4.480 -0.001 0.000 0.288 171 M C -1.603 174.748 176.300 0.085 0.000 1.260 171 M CA -0.565 54.789 55.300 0.090 0.000 0.842 171 M CB 2.799 35.485 32.600 0.144 0.000 1.743 171 M HN 0.351 nan 8.290 nan 0.000 0.461 172 L N 0.082 121.349 121.223 0.073 0.000 2.409 172 L HA 0.831 5.171 4.340 -0.001 0.000 0.262 172 L C -0.656 176.268 176.870 0.091 0.000 0.992 172 L CA -0.433 54.448 54.840 0.068 0.000 0.817 172 L CB 2.344 44.411 42.059 0.012 0.000 1.350 172 L HN 0.793 nan 8.230 nan 0.000 0.411 173 S N 0.195 115.963 115.700 0.113 0.000 2.636 173 S HA 0.941 5.410 4.470 -0.001 0.000 0.268 173 S C -1.303 173.197 174.600 -0.168 0.000 1.159 173 S CA 0.089 58.355 58.200 0.110 0.000 0.815 173 S CB 2.156 65.542 63.200 0.310 0.000 1.130 173 S HN 1.062 nan 8.310 nan 0.000 0.471 174 G N 0.659 109.193 108.800 -0.443 0.000 2.377 174 G HA2 0.450 4.410 3.960 -0.001 0.000 0.297 174 G HA3 0.450 4.410 3.960 -0.001 0.000 0.297 174 G C -2.483 172.120 174.900 -0.494 0.000 1.547 174 G CA -0.523 43.915 45.100 -1.102 0.000 0.833 174 G HN 1.033 nan 8.290 nan 0.000 0.583 175 Y N 1.522 121.495 120.300 -0.544 0.000 2.376 175 Y HA 0.674 5.223 4.550 -0.000 0.000 0.340 175 Y C 0.840 176.741 175.900 0.000 0.000 0.965 175 Y CA 0.638 58.689 58.100 -0.082 0.000 1.078 175 Y CB 1.938 40.488 38.460 0.149 0.000 1.193 175 Y HN 1.771 nan 8.280 nan 0.000 0.452 176 S N 2.425 117.776 115.700 -0.581 0.000 4.140 176 S HA -0.418 4.052 4.470 -0.001 0.000 0.618 176 S C 1.614 176.115 174.600 -0.164 0.000 1.896 176 S CA 1.873 59.807 58.200 -0.443 0.000 4.240 176 S CB -1.654 61.090 63.200 -0.760 0.000 0.208 176 S HN 1.043 nan 8.310 nan 0.000 0.487 177 Q N 1.158 120.906 119.800 -0.087 0.000 2.181 177 Q HA -0.077 4.262 4.340 -0.001 0.000 0.205 177 Q C 2.083 178.082 176.000 -0.001 0.000 0.980 177 Q CA 2.048 57.840 55.803 -0.018 0.000 0.862 177 Q CB -1.064 27.754 28.738 0.133 0.000 0.905 177 Q HN 0.804 nan 8.270 nan 0.000 0.429 178 G N -0.320 108.450 108.800 -0.050 0.000 2.470 178 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.220 178 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.220 178 G C 1.221 176.042 174.900 -0.132 0.000 1.121 178 G CA 0.629 45.653 45.100 -0.127 0.000 0.766 178 G HN 0.516 nan 8.290 nan 0.000 0.553 179 G N -0.347 108.424 108.800 -0.048 0.000 2.403 179 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 179 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 179 G C 1.470 176.502 174.900 0.220 0.000 1.154 179 G CA 1.103 46.261 45.100 0.096 0.000 0.784 179 G HN 0.578 nan 8.290 nan 0.000 0.538 180 H N 0.445 119.539 119.070 0.040 0.000 2.357 180 H HA -0.016 4.539 4.556 -0.001 0.000 0.301 180 H C 2.687 178.007 175.328 -0.013 0.000 1.082 180 H CA 2.100 58.179 56.048 0.052 0.000 1.342 180 H CB -0.082 29.637 29.762 -0.072 0.000 1.389 180 H HN 0.228 nan 8.280 nan 0.000 0.511 181 T N 0.278 114.839 114.554 0.012 0.000 2.708 181 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 181 T C 2.225 176.861 174.700 -0.108 0.000 1.037 181 T CA 1.389 63.430 62.100 -0.097 0.000 1.146 181 T CB -0.739 68.071 68.868 -0.097 0.000 0.865 181 T HN 0.556 nan 8.240 nan 0.000 0.435 182 A N 1.345 124.118 122.820 -0.078 0.000 1.883 182 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 182 A C 2.335 179.888 177.584 -0.051 0.000 1.186 182 A CA 2.015 54.013 52.037 -0.065 0.000 0.624 182 A CB -0.758 18.212 19.000 -0.051 0.000 0.822 182 A HN 0.521 nan 8.150 nan 0.000 0.444 183 M N -0.596 118.994 119.600 -0.018 0.000 2.175 183 M HA -0.075 4.405 4.480 -0.001 0.000 0.264 183 M C 2.232 178.444 176.300 -0.146 0.000 1.063 183 M CA 1.549 56.850 55.300 0.000 0.000 1.119 183 M CB -0.202 32.446 32.600 0.081 0.000 1.377 183 M HN 0.421 nan 8.290 nan 0.000 0.415 184 A N -0.456 122.215 122.820 -0.248 0.000 1.933 184 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 184 A C 2.032 179.441 177.584 -0.292 0.000 1.175 184 A CA 2.177 54.007 52.037 -0.346 0.000 0.628 184 A CB -1.159 17.619 19.000 -0.370 0.000 0.814 184 A HN 0.560 nan 8.150 nan 0.000 0.444 185 T N -0.524 113.904 114.554 -0.210 0.000 2.821 185 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 185 T C 2.071 176.666 174.700 -0.174 0.000 1.046 185 T CA 1.479 63.471 62.100 -0.179 0.000 1.139 185 T CB -0.214 68.567 68.868 -0.145 0.000 0.871 185 T HN 0.677 nan 8.240 nan 0.000 0.454 186 Q N 1.037 120.750 119.800 -0.144 0.000 2.084 186 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 186 Q C 2.484 178.382 176.000 -0.170 0.000 0.978 186 Q CA 1.336 57.090 55.803 -0.082 0.000 0.844 186 Q CB -0.099 28.663 28.738 0.039 0.000 0.898 186 Q HN 0.399 nan 8.270 nan 0.000 0.426 187 R N 0.008 120.222 120.500 -0.477 0.000 2.091 187 R HA -0.214 4.126 4.340 -0.001 0.000 0.238 187 R C 2.131 178.184 176.300 -0.412 0.000 1.136 187 R CA 1.813 57.394 56.100 -0.864 0.000 0.959 187 R CB -0.117 29.298 30.300 -1.476 0.000 0.856 187 R HN 0.225 nan 8.270 nan 0.000 0.437 188 E N 0.685 120.715 120.200 -0.283 0.000 2.072 188 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 188 E C 1.838 178.427 176.600 -0.017 0.000 0.985 188 E CA 1.509 57.844 56.400 -0.109 0.000 0.801 188 E CB -0.186 29.457 29.700 -0.095 0.000 0.750 188 E HN 0.451 nan 8.360 nan 0.000 0.452 189 I N 0.550 121.096 120.570 -0.040 0.000 2.179 189 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 189 I C 2.257 178.405 176.117 0.051 0.000 1.088 189 I CA 1.440 62.766 61.300 0.044 0.000 1.357 189 I CB -0.337 37.670 38.000 0.011 0.000 1.051 189 I HN 0.188 nan 8.210 nan 0.000 0.409 190 E N 0.905 121.110 120.200 0.008 0.000 2.110 190 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 190 E C 2.251 178.827 176.600 -0.040 0.000 0.988 190 E CA 1.300 57.711 56.400 0.019 0.000 0.804 190 E CB -0.155 29.582 29.700 0.063 0.000 0.745 190 E HN 0.512 nan 8.360 nan 0.000 0.458 191 A N 0.283 123.027 122.820 -0.126 0.000 2.067 191 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 191 A C 1.406 178.662 177.584 -0.546 0.000 1.156 191 A CA 1.114 52.952 52.037 -0.331 0.000 0.683 191 A CB -0.070 18.677 19.000 -0.422 0.000 0.808 191 A HN 0.264 nan 8.150 nan 0.000 0.455 192 H N -2.621 116.455 119.070 0.010 0.000 3.412 192 H HA 0.242 4.797 4.556 -0.001 0.000 0.233 192 H C 0.350 175.707 175.328 0.048 0.000 0.953 192 H CA 0.201 56.263 56.048 0.022 0.000 1.049 192 H CB 0.309 30.078 29.762 0.012 0.000 1.406 192 H HN 0.349 nan 8.280 nan 0.000 0.557 193 L N 2.366 123.710 121.223 0.200 0.000 3.062 193 L HA 0.192 4.532 4.340 -0.001 0.000 0.255 193 L C 1.696 178.681 176.870 0.192 0.000 1.274 193 L CA 0.044 55.007 54.840 0.206 0.000 1.047 193 L CB 0.372 42.631 42.059 0.334 0.000 1.402 193 L HN 0.064 nan 8.230 nan 0.000 0.550 194 S N -0.712 115.066 115.700 0.130 0.000 2.442 194 S HA -0.225 4.244 4.470 -0.001 0.000 0.236 194 S C 1.866 176.519 174.600 0.089 0.000 1.007 194 S CA 1.087 59.361 58.200 0.122 0.000 0.965 194 S CB -0.051 63.199 63.200 0.083 0.000 0.773 194 S HN 0.549 nan 8.310 nan 0.000 0.504 195 K N 1.283 121.708 120.400 0.043 0.000 2.116 195 K HA -0.004 4.316 4.320 -0.001 0.000 0.203 195 K C 2.334 178.901 176.600 -0.056 0.000 1.052 195 K CA 1.176 57.459 56.287 -0.007 0.000 0.952 195 K CB -0.187 32.302 32.500 -0.018 0.000 0.729 195 K HN 0.575 nan 8.250 nan 0.000 0.446 196 E N -0.680 119.452 120.200 -0.112 0.000 2.107 196 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 196 E C -0.623 175.657 176.600 -0.534 0.000 0.982 196 E CA 0.623 56.802 56.400 -0.368 0.000 0.809 196 E CB 0.224 29.608 29.700 -0.526 0.000 0.756 196 E HN 0.110 nan 8.360 nan 0.000 0.459 197 F N 0.520 120.507 119.950 0.062 0.000 2.434 197 F HA 0.201 4.727 4.527 -0.000 0.000 0.355 197 F C -0.310 175.567 175.800 0.128 0.000 1.115 197 F CA -1.020 57.028 58.000 0.080 0.000 1.010 197 F CB 1.309 40.344 39.000 0.058 0.000 1.234 197 F HN 0.008 nan 8.300 nan 0.000 0.439 198 H N 4.489 123.657 119.070 0.163 0.000 3.118 198 H HA 0.271 4.826 4.556 -0.001 0.000 0.266 198 H C -0.824 174.576 175.328 0.121 0.000 1.465 198 H CA -0.789 55.324 56.048 0.108 0.000 1.460 198 H CB 0.022 29.823 29.762 0.065 0.000 1.661 198 H HN 0.507 nan 8.280 nan 0.000 0.516 199 L N 6.178 127.470 121.223 0.116 0.000 2.369 199 L HA 0.075 4.415 4.340 -0.001 0.000 0.279 199 L C 0.785 177.591 176.870 -0.106 0.000 1.108 199 L CA 0.275 55.120 54.840 0.009 0.000 0.852 199 L CB 0.458 42.554 42.059 0.062 0.000 1.169 199 L HN 0.591 nan 8.230 nan 0.000 0.452 200 V N 2.077 121.897 119.914 -0.157 0.000 3.556 200 V HA 0.792 4.912 4.120 -0.001 0.000 0.287 200 V C 0.419 176.487 176.094 -0.042 0.000 1.422 200 V CA 0.454 62.666 62.300 -0.145 0.000 1.038 200 V CB -0.305 31.386 31.823 -0.220 0.000 0.850 200 V HN 0.873 nan 8.190 nan 0.000 0.437 201 A N -0.314 122.500 122.820 -0.010 0.000 2.582 201 A HA 0.782 5.101 4.320 -0.001 0.000 0.297 201 A C -0.781 176.820 177.584 0.028 0.000 1.059 201 A CA 0.271 52.319 52.037 0.017 0.000 0.705 201 A CB 1.578 20.605 19.000 0.044 0.000 1.279 201 A HN 0.599 nan 8.150 nan 0.000 0.404 202 S N 0.345 116.059 115.700 0.023 0.000 2.571 202 S HA 0.734 5.204 4.470 -0.001 0.000 0.284 202 S C -0.666 173.953 174.600 0.033 0.000 1.128 202 S CA 0.326 58.542 58.200 0.028 0.000 0.970 202 S CB 1.352 64.561 63.200 0.015 0.000 1.039 202 S HN 2.234 nan 8.310 nan 0.000 0.485 203 A N 6.027 128.880 122.820 0.055 0.000 3.216 203 A HA 0.624 4.943 4.320 -0.001 0.000 0.321 203 A C -3.059 174.582 177.584 0.094 0.000 1.042 203 A CA -1.379 50.700 52.037 0.071 0.000 0.838 203 A CB 0.324 19.373 19.000 0.082 0.000 1.136 203 A HN 0.561 nan 8.150 nan 0.000 0.483 204 P HA 0.308 nan 4.420 nan 0.000 0.268 204 P C -0.551 176.882 177.300 0.222 0.000 1.204 204 P CA 0.389 63.576 63.100 0.146 0.000 0.768 204 P CB 0.676 32.470 31.700 0.156 0.000 0.842 205 I N 1.559 122.259 120.570 0.216 0.000 2.389 205 I HA 0.139 4.309 4.170 -0.001 0.000 0.288 205 I C 0.261 176.520 176.117 0.236 0.000 0.999 205 I CA -0.593 60.854 61.300 0.245 0.000 1.129 205 I CB 1.185 39.349 38.000 0.274 0.000 1.288 205 I HN 0.303 nan 8.210 nan 0.000 0.444 206 S N 3.317 119.153 115.700 0.227 0.000 3.486 206 S HA -0.167 4.303 4.470 -0.001 0.000 0.371 206 S C 0.420 175.036 174.600 0.027 0.000 1.001 206 S CA 0.601 58.903 58.200 0.169 0.000 1.164 206 S CB -1.261 62.083 63.200 0.240 0.000 0.911 206 S HN 0.996 nan 8.310 nan 0.000 0.472 207 G N 1.375 110.070 108.800 -0.174 0.000 2.389 207 G HA2 0.585 4.544 3.960 -0.001 0.000 0.317 207 G HA3 0.585 4.544 3.960 -0.001 0.000 0.317 207 G C -2.266 172.087 174.900 -0.912 0.000 1.137 207 G CA -1.783 43.045 45.100 -0.454 0.000 0.870 207 G HN 0.183 nan 8.290 nan 0.000 0.496 208 P HA 0.110 nan 4.420 nan 0.000 0.219 208 P C -0.121 177.095 177.300 -0.139 0.000 1.832 208 P CA -0.461 62.460 63.100 -0.298 0.000 1.014 208 P CB -0.026 31.591 31.700 -0.139 0.000 1.939 209 Y N 1.120 121.509 120.300 0.149 0.000 2.207 209 Y HA -0.067 4.483 4.550 -0.001 0.000 0.287 209 Y C 2.009 177.979 175.900 0.117 0.000 1.156 209 Y CA 0.651 58.843 58.100 0.153 0.000 1.182 209 Y CB -1.528 37.003 38.460 0.118 0.000 0.979 209 Y HN 0.229 nan 8.280 nan 0.000 0.521 210 A N 0.615 123.527 122.820 0.154 0.000 3.157 210 A HA 0.340 4.660 4.320 -0.001 0.000 0.276 210 A C 1.386 179.016 177.584 0.076 0.000 1.524 210 A CA -0.317 51.775 52.037 0.091 0.000 1.236 210 A CB -0.848 18.180 19.000 0.047 0.000 1.173 210 A HN 0.379 nan 8.150 nan 0.000 0.595 211 L N 1.082 122.365 121.223 0.100 0.000 1.971 211 L HA -0.217 4.122 4.340 -0.001 0.000 0.215 211 L C 2.291 179.240 176.870 0.133 0.000 1.072 211 L CA 2.792 57.693 54.840 0.103 0.000 0.758 211 L CB -0.438 41.647 42.059 0.043 0.000 0.889 211 L HN 0.771 nan 8.230 nan 0.000 0.433 212 E N -1.261 118.950 120.200 0.018 0.000 2.058 212 E HA -0.333 4.017 4.350 -0.001 0.000 0.194 212 E C 2.192 178.821 176.600 0.049 0.000 0.997 212 E CA 1.509 57.890 56.400 -0.031 0.000 0.801 212 E CB -0.178 29.442 29.700 -0.133 0.000 0.746 212 E HN 0.570 nan 8.360 nan 0.000 0.450 213 Q N 0.165 119.979 119.800 0.023 0.000 2.167 213 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 213 Q C 1.944 177.989 176.000 0.075 0.000 0.970 213 Q CA 2.071 57.886 55.803 0.019 0.000 0.855 213 Q CB -0.414 28.320 28.738 -0.007 0.000 0.911 213 Q HN 0.247 nan 8.270 nan 0.000 0.438 214 T N -0.137 114.480 114.554 0.105 0.000 2.746 214 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 214 T C 1.127 175.888 174.700 0.102 0.000 1.039 214 T CA 1.332 63.473 62.100 0.069 0.000 1.142 214 T CB -0.355 68.530 68.868 0.028 0.000 0.866 214 T HN 0.246 nan 8.240 nan 0.000 0.444 215 F N 0.919 120.939 119.950 0.117 0.000 2.186 215 F HA 0.110 4.636 4.527 -0.001 0.000 0.299 215 F C 2.088 178.114 175.800 0.378 0.000 1.090 215 F CA 0.663 58.822 58.000 0.264 0.000 1.307 215 F CB -0.536 38.636 39.000 0.286 0.000 1.019 215 F HN 0.082 nan 8.300 nan 0.000 0.489 216 L N -0.414 121.053 121.223 0.407 0.000 2.017 216 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 216 L C 2.071 179.059 176.870 0.197 0.000 1.073 216 L CA 1.338 56.312 54.840 0.224 0.000 0.745 216 L CB -0.710 41.331 42.059 -0.029 0.000 0.894 216 L HN 0.035 nan 8.230 nan 0.000 0.432 217 D N -0.543 119.933 120.400 0.127 0.000 2.182 217 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 217 D C 1.990 178.347 176.300 0.095 0.000 0.986 217 D CA 1.269 55.317 54.000 0.081 0.000 0.847 217 D CB 0.003 40.825 40.800 0.036 0.000 0.942 217 D HN 0.168 nan 8.370 nan 0.000 0.467 218 S N -0.668 115.102 115.700 0.116 0.000 2.554 218 S HA 0.025 4.495 4.470 -0.001 0.000 0.226 218 S C 1.271 175.967 174.600 0.161 0.000 0.980 218 S CA -0.698 57.547 58.200 0.075 0.000 0.939 218 S CB 0.140 63.316 63.200 -0.039 0.000 0.832 218 S HN 0.393 nan 8.310 nan 0.000 0.486 219 W N 2.933 124.268 121.300 0.057 0.000 2.325 219 W HA -0.233 4.427 4.660 -0.001 0.000 0.299 219 W C 2.093 178.694 176.519 0.136 0.000 1.215 219 W CA 1.640 59.037 57.345 0.086 0.000 1.244 219 W CB -0.200 29.310 29.460 0.082 0.000 1.140 219 W HN 0.492 nan 8.180 nan 0.000 0.523 220 S N -0.605 115.197 115.700 0.169 0.000 2.515 220 S HA 0.132 4.602 4.470 -0.001 0.000 0.231 220 S C 1.556 176.205 174.600 0.082 0.000 0.987 220 S CA 1.326 59.610 58.200 0.141 0.000 0.936 220 S CB -0.061 63.213 63.200 0.123 0.000 0.766 220 S HN 0.485 nan 8.310 nan 0.000 0.528 221 G N 0.259 109.074 108.800 0.025 0.000 2.231 221 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.206 221 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.206 221 G C 0.080 174.957 174.900 -0.038 0.000 0.996 221 G CA 0.087 45.172 45.100 -0.026 0.000 0.645 221 G HN 1.619 nan 8.290 nan 0.000 0.498 222 S N -0.332 115.363 115.700 -0.009 0.000 2.579 222 S HA 0.802 5.272 4.470 -0.001 0.000 0.272 222 S C -0.713 173.885 174.600 -0.003 0.000 1.141 222 S CA 0.188 58.375 58.200 -0.021 0.000 0.843 222 S CB 2.292 65.485 63.200 -0.011 0.000 1.122 222 S HN 1.327 nan 8.310 nan 0.000 0.468 223 N N 0.079 118.770 118.700 -0.015 0.000 3.167 223 N HA 0.717 5.456 4.740 -0.001 0.000 0.323 223 N C 0.915 176.423 175.510 -0.003 0.000 1.478 223 N CA -0.604 52.443 53.050 -0.004 0.000 0.753 223 N CB 0.201 38.678 38.487 -0.016 0.000 1.721 223 N HN 0.747 nan 8.380 nan 0.000 0.618 224 A N -0.477 122.343 122.820 0.000 0.000 2.024 224 A HA -0.059 4.261 4.320 -0.001 0.000 0.220 224 A C 1.610 179.194 177.584 0.001 0.000 1.164 224 A CA 1.767 53.806 52.037 0.002 0.000 0.643 224 A CB -1.031 17.971 19.000 0.003 0.000 0.806 224 A HN 0.411 nan 8.150 nan 0.000 0.451 225 V N -1.747 118.165 119.914 -0.003 0.000 2.379 225 V HA 0.382 4.502 4.120 -0.001 0.000 0.243 225 V C 1.435 177.527 176.094 -0.004 0.000 1.035 225 V CA 1.306 63.606 62.300 -0.000 0.000 1.035 225 V CB -0.688 31.134 31.823 -0.001 0.000 0.673 225 V HN 0.851 nan 8.190 nan 0.000 0.457 226 G N -0.892 107.897 108.800 -0.018 0.000 2.335 226 G HA2 0.261 4.221 3.960 -0.001 0.000 0.291 226 G HA3 0.261 4.221 3.960 -0.001 0.000 0.291 226 G C -1.433 173.438 174.900 -0.049 0.000 1.261 226 G CA -0.417 44.669 45.100 -0.023 0.000 0.871 226 G HN 0.104 nan 8.290 nan 0.000 0.491 227 E N 0.046 120.208 120.200 -0.063 0.000 2.316 227 E HA 0.220 4.570 4.350 -0.001 0.000 0.275 227 E C -0.302 176.189 176.600 -0.182 0.000 1.029 227 E CA -0.399 55.942 56.400 -0.097 0.000 0.871 227 E CB 0.541 30.193 29.700 -0.081 0.000 1.022 227 E HN 0.368 nan 8.360 nan 0.000 0.418 228 N N 3.513 122.102 118.700 -0.184 0.000 3.245 228 N HA 0.035 4.775 4.740 -0.001 0.000 0.296 228 N C 0.191 175.500 175.510 -0.335 0.000 1.254 228 N CA 0.088 52.985 53.050 -0.255 0.000 1.190 228 N CB 0.190 38.571 38.487 -0.178 0.000 1.460 228 N HN 0.421 nan 8.380 nan 0.000 0.538 229 T N 0.505 114.742 114.554 -0.529 0.000 2.721 229 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 229 T C 0.595 174.962 174.700 -0.554 0.000 1.038 229 T CA 1.508 63.242 62.100 -0.610 0.000 1.145 229 T CB -0.323 67.977 68.868 -0.946 0.000 0.858 229 T HN 0.436 nan 8.240 nan 0.000 0.459 230 F N 0.916 120.674 119.950 -0.320 0.000 2.660 230 F HA 0.456 4.983 4.527 -0.000 0.000 0.302 230 F C 2.077 177.776 175.800 -0.169 0.000 1.103 230 F CA -1.317 56.503 58.000 -0.300 0.000 1.340 230 F CB -1.121 37.654 39.000 -0.375 0.000 1.048 230 F HN 0.118 nan 8.300 nan 0.000 0.551 231 G N 1.004 109.762 108.800 -0.070 0.000 2.442 231 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 231 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 231 G C 1.794 176.693 174.900 -0.000 0.000 1.141 231 G CA 0.862 45.928 45.100 -0.057 0.000 0.763 231 G HN 0.400 nan 8.290 nan 0.000 0.554 232 I N 0.172 120.697 120.570 -0.075 0.000 2.252 232 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 232 I C 2.700 178.764 176.117 -0.089 0.000 1.102 232 I CA 0.632 61.812 61.300 -0.199 0.000 1.385 232 I CB -0.189 37.495 38.000 -0.525 0.000 1.064 232 I HN 0.159 nan 8.210 nan 0.000 0.414 233 L N 0.107 121.332 121.223 0.004 0.000 2.005 233 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 233 L C 2.516 179.397 176.870 0.019 0.000 1.072 233 L CA 1.308 56.206 54.840 0.098 0.000 0.744 233 L CB -0.536 41.629 42.059 0.177 0.000 0.895 233 L HN 0.214 nan 8.230 nan 0.000 0.433 234 L N -0.484 120.802 121.223 0.105 0.000 2.093 234 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 234 L C 2.673 179.741 176.870 0.329 0.000 1.085 234 L CA 1.288 56.246 54.840 0.198 0.000 0.755 234 L CB -1.160 41.006 42.059 0.177 0.000 0.904 234 L HN 0.326 nan 8.230 nan 0.000 0.435 235 G N -0.822 108.169 108.800 0.318 0.000 2.402 235 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 235 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 235 G C 1.742 176.900 174.900 0.430 0.000 1.162 235 G CA 0.878 46.315 45.100 0.561 0.000 0.777 235 G HN 0.328 nan 8.290 nan 0.000 0.539 236 S N -0.686 115.166 115.700 0.254 0.000 2.368 236 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 236 S C 1.877 176.338 174.600 -0.231 0.000 1.030 236 S CA 0.786 59.072 58.200 0.144 0.000 0.999 236 S CB -0.488 62.751 63.200 0.064 0.000 0.844 236 S HN 0.538 nan 8.310 nan 0.000 0.459 237 Y N 1.811 121.614 120.300 -0.829 0.000 2.128 237 Y HA -0.264 4.285 4.550 -0.001 0.000 0.284 237 Y C 2.602 178.542 175.900 0.067 0.000 1.154 237 Y CA 0.790 58.462 58.100 -0.713 0.000 1.149 237 Y CB -0.316 37.682 38.460 -0.770 0.000 0.976 237 Y HN 0.325 nan 8.280 nan 0.000 0.505 238 A N 0.488 123.624 122.820 0.528 0.000 1.877 238 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 238 A C 2.114 179.942 177.584 0.406 0.000 1.186 238 A CA 1.943 54.326 52.037 0.577 0.000 0.620 238 A CB -1.054 18.328 19.000 0.636 0.000 0.822 238 A HN 0.574 nan 8.150 nan 0.000 0.443 239 I N -0.593 120.035 120.570 0.097 0.000 2.142 239 I HA -0.212 3.958 4.170 -0.001 0.000 0.240 239 I C 2.378 178.581 176.117 0.143 0.000 1.078 239 I CA 1.219 62.404 61.300 -0.191 0.000 1.343 239 I CB -0.402 37.416 38.000 -0.304 0.000 1.046 239 I HN 0.154 nan 8.210 nan 0.000 0.405 240 V N 1.067 121.126 119.914 0.242 0.000 2.343 240 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 240 V C 2.691 178.856 176.094 0.118 0.000 1.051 240 V CA 2.083 64.500 62.300 0.195 0.000 1.036 240 V CB -1.008 30.984 31.823 0.283 0.000 0.654 240 V HN 0.504 nan 8.190 nan 0.000 0.451 241 A N -0.696 122.333 122.820 0.347 0.000 1.898 241 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 241 A C 2.203 179.916 177.584 0.214 0.000 1.181 241 A CA 1.841 54.113 52.037 0.392 0.000 0.620 241 A CB -0.448 18.827 19.000 0.458 0.000 0.819 241 A HN 0.397 nan 8.150 nan 0.000 0.442 242 M N -0.737 119.009 119.600 0.243 0.000 2.213 242 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 242 M C 2.212 178.603 176.300 0.152 0.000 1.062 242 M CA 1.793 57.263 55.300 0.283 0.000 1.105 242 M CB -1.097 31.752 32.600 0.415 0.000 1.385 242 M HN 0.637 nan 8.290 nan 0.000 0.417 243 Q N 0.014 119.794 119.800 -0.034 0.000 2.079 243 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 243 Q C 1.935 177.751 176.000 -0.307 0.000 0.974 243 Q CA 1.773 57.411 55.803 -0.276 0.000 0.840 243 Q CB -0.357 27.996 28.738 -0.642 0.000 0.898 243 Q HN 0.496 nan 8.270 nan 0.000 0.430 244 H N -0.686 118.196 119.070 -0.313 0.000 2.321 244 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 244 H C 1.941 176.918 175.328 -0.585 0.000 1.087 244 H CA 2.034 57.687 56.048 -0.659 0.000 1.319 244 H CB -0.458 28.509 29.762 -1.324 0.000 1.379 244 H HN 0.333 nan 8.280 nan 0.000 0.501 245 T N 0.261 114.668 114.554 -0.246 0.000 2.701 245 T HA -0.129 4.220 4.350 -0.001 0.000 0.263 245 T C 1.720 176.168 174.700 -0.420 0.000 1.040 245 T CA 1.358 63.280 62.100 -0.297 0.000 1.147 245 T CB -0.354 68.202 68.868 -0.521 0.000 0.865 245 T HN 0.391 nan 8.240 nan 0.000 0.426 246 Y N 0.538 120.799 120.300 -0.066 0.000 2.497 246 Y HA 0.327 4.877 4.550 -0.000 0.000 0.265 246 Y C 0.940 176.803 175.900 -0.063 0.000 1.111 246 Y CA -0.464 57.609 58.100 -0.044 0.000 1.288 246 Y CB 0.041 38.488 38.460 -0.021 0.000 1.082 246 Y HN 0.009 nan 8.280 nan 0.000 0.536 247 K N 1.827 122.229 120.400 0.002 0.000 3.156 247 K HA -0.239 4.081 4.320 -0.001 0.000 0.266 247 K C -0.481 176.097 176.600 -0.037 0.000 0.966 247 K CA 0.814 57.059 56.287 -0.070 0.000 0.719 247 K CB -1.518 30.950 32.500 -0.054 0.000 1.333 247 K HN 0.559 nan 8.250 nan 0.000 0.468 248 N N -0.816 117.874 118.700 -0.017 0.000 2.232 248 N HA 0.154 4.893 4.740 -0.001 0.000 0.240 248 N C 0.516 176.024 175.510 -0.002 0.000 1.307 248 N CA -0.301 52.750 53.050 0.001 0.000 0.859 248 N CB 0.212 38.720 38.487 0.035 0.000 1.260 248 N HN 0.272 nan 8.380 nan 0.000 0.501 249 I N -0.835 119.697 120.570 -0.064 0.000 3.194 249 I HA 0.240 4.410 4.170 -0.001 0.000 0.271 249 I C -0.354 175.805 176.117 0.071 0.000 1.150 249 I CA 0.183 61.492 61.300 0.015 0.000 1.440 249 I CB 0.153 38.173 38.000 0.033 0.000 1.276 249 I HN 0.055 nan 8.210 nan 0.000 0.457 250 Y N -1.670 118.626 120.300 -0.007 0.000 2.609 250 Y HA 0.510 5.060 4.550 -0.001 0.000 0.336 250 Y C -0.158 175.735 175.900 -0.011 0.000 1.129 250 Y CA -1.273 56.817 58.100 -0.016 0.000 1.040 250 Y CB 1.031 39.465 38.460 -0.044 0.000 1.310 250 Y HN -0.172 nan 8.280 nan 0.000 0.460 251 L N 0.835 122.197 121.223 0.231 0.000 2.221 251 L HA 0.433 4.772 4.340 -0.001 0.000 0.202 251 L C -0.117 176.900 176.870 0.244 0.000 1.074 251 L CA 1.338 56.267 54.840 0.148 0.000 0.795 251 L CB -0.020 42.093 42.059 0.089 0.000 0.960 251 L HN 0.782 nan 8.230 nan 0.000 0.458 252 E N -0.558 119.802 120.200 0.266 0.000 2.248 252 E HA 0.265 4.615 4.350 -0.001 0.000 0.267 252 E C -2.084 174.482 176.600 -0.057 0.000 0.877 252 E CA -1.999 54.488 56.400 0.146 0.000 0.759 252 E CB 1.740 31.471 29.700 0.050 0.000 1.182 252 E HN -0.107 nan 8.360 nan 0.000 0.418 253 P HA -0.159 nan 4.420 nan 0.000 0.218 253 P C 1.279 178.410 177.300 -0.282 0.000 1.146 253 P CA 1.056 63.793 63.100 -0.605 0.000 0.813 253 P CB 0.171 31.710 31.700 -0.267 0.000 0.778 254 G N -0.354 108.359 108.800 -0.145 0.000 2.498 254 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 254 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 254 G C 1.416 176.262 174.900 -0.091 0.000 1.119 254 G CA 0.330 45.383 45.100 -0.077 0.000 0.766 254 G HN 0.336 nan 8.290 nan 0.000 0.552 255 Q N -0.731 118.986 119.800 -0.138 0.000 2.230 255 Q HA 0.034 4.374 4.340 -0.001 0.000 0.202 255 Q C 2.349 178.244 176.000 -0.175 0.000 0.963 255 Q CA 0.906 56.654 55.803 -0.093 0.000 0.866 255 Q CB 0.170 28.895 28.738 -0.021 0.000 0.931 255 Q HN 0.472 nan 8.270 nan 0.000 0.452 256 V N -1.119 118.559 119.914 -0.394 0.000 3.307 256 V HA 0.109 4.229 4.120 -0.001 0.000 0.244 256 V C 0.055 175.752 176.094 -0.662 0.000 1.196 256 V CA 0.477 62.335 62.300 -0.736 0.000 1.132 256 V CB 0.332 31.364 31.823 -1.317 0.000 0.875 256 V HN 0.056 nan 8.190 nan 0.000 0.468 257 F N 0.231 120.020 119.950 -0.269 0.000 2.492 257 F HA 0.582 5.109 4.527 -0.000 0.000 0.327 257 F C 0.517 176.218 175.800 -0.165 0.000 1.079 257 F CA -0.863 56.974 58.000 -0.270 0.000 0.967 257 F CB 0.994 39.758 39.000 -0.392 0.000 1.169 257 F HN -0.073 nan 8.300 nan 0.000 0.472 258 Q N 0.998 120.841 119.800 0.071 0.000 2.318 258 Q HA 0.208 4.547 4.340 -0.001 0.000 0.222 258 Q C -0.826 175.189 176.000 0.025 0.000 1.003 258 Q CA -0.917 54.929 55.803 0.071 0.000 0.936 258 Q CB 0.753 29.561 28.738 0.117 0.000 1.204 258 Q HN 0.587 nan 8.270 nan 0.000 0.524 259 D N 0.460 120.814 120.400 -0.077 0.000 2.344 259 D HA 0.075 4.715 4.640 -0.001 0.000 0.244 259 D C -1.964 174.047 176.300 -0.482 0.000 1.134 259 D CA -1.795 52.071 54.000 -0.224 0.000 0.930 259 D CB 0.292 40.990 40.800 -0.171 0.000 1.175 259 D HN 0.243 nan 8.370 nan 0.000 0.437 260 P HA 0.075 nan 4.420 nan 0.000 0.257 260 P C 0.583 177.560 177.300 -0.538 0.000 1.281 260 P CA -0.016 62.710 63.100 -0.623 0.000 0.826 260 P CB -0.080 31.235 31.700 -0.641 0.000 1.237 261 W N 1.421 122.664 121.300 -0.095 0.000 2.363 261 W HA -0.044 4.615 4.660 -0.001 0.000 0.296 261 W C 2.577 178.934 176.519 -0.270 0.000 1.212 261 W CA 0.592 57.845 57.345 -0.153 0.000 1.260 261 W CB -1.324 28.004 29.460 -0.220 0.000 1.131 261 W HN -0.049 nan 8.180 nan 0.000 0.530 262 A N 1.086 123.874 122.820 -0.054 0.000 1.917 262 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 262 A C 2.096 179.594 177.584 -0.143 0.000 1.182 262 A CA 2.509 54.475 52.037 -0.119 0.000 0.633 262 A CB -1.196 17.777 19.000 -0.046 0.000 0.819 262 A HN 0.258 nan 8.150 nan 0.000 0.448 263 A N -0.202 122.550 122.820 -0.113 0.000 2.119 263 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 263 A C 1.875 179.410 177.584 -0.081 0.000 1.152 263 A CA 1.438 53.420 52.037 -0.092 0.000 0.708 263 A CB -0.280 18.665 19.000 -0.092 0.000 0.805 263 A HN 0.730 nan 8.150 nan 0.000 0.460 264 K N -1.450 118.904 120.400 -0.076 0.000 2.373 264 K HA 0.311 4.630 4.320 -0.001 0.000 0.200 264 K C 1.192 177.758 176.600 -0.057 0.000 1.054 264 K CA 0.622 56.881 56.287 -0.048 0.000 1.065 264 K CB 0.080 32.576 32.500 -0.006 0.000 0.886 264 K HN 0.019 nan 8.250 nan 0.000 0.546 265 V N 2.024 121.872 119.914 -0.110 0.000 2.379 265 V HA -0.161 3.959 4.120 -0.001 0.000 0.245 265 V C 1.790 177.876 176.094 -0.014 0.000 1.044 265 V CA 1.731 63.964 62.300 -0.112 0.000 1.036 265 V CB -0.019 31.524 31.823 -0.466 0.000 0.664 265 V HN 0.369 nan 8.190 nan 0.000 0.453 266 E N 0.304 120.492 120.200 -0.021 0.000 2.058 266 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 266 E C -0.208 176.441 176.600 0.082 0.000 0.997 266 E CA 1.788 58.248 56.400 0.099 0.000 0.801 266 E CB -1.190 28.577 29.700 0.111 0.000 0.746 266 E HN 0.577 nan 8.360 nan 0.000 0.450 267 P HA -0.105 nan 4.420 nan 0.000 0.228 267 P C 0.972 178.185 177.300 -0.145 0.000 1.151 267 P CA 0.966 64.041 63.100 -0.041 0.000 0.770 267 P CB 0.022 31.692 31.700 -0.049 0.000 0.786 268 L N -3.261 117.785 121.223 -0.295 0.000 2.446 268 L HA 0.099 4.438 4.340 -0.001 0.000 0.219 268 L C 0.276 176.579 176.870 -0.945 0.000 1.116 268 L CA 0.380 54.822 54.840 -0.662 0.000 0.844 268 L CB -0.157 41.307 42.059 -0.991 0.000 0.970 268 L HN -0.119 nan 8.230 nan 0.000 0.457 269 F N 1.256 121.086 119.950 -0.199 0.000 2.564 269 F HA 0.402 4.929 4.527 -0.000 0.000 0.368 269 F C -2.224 173.534 175.800 -0.070 0.000 1.127 269 F CA -2.640 55.091 58.000 -0.448 0.000 1.170 269 F CB 0.485 39.150 39.000 -0.558 0.000 1.397 269 F HN -0.192 nan 8.300 nan 0.000 0.493 270 P HA 0.681 nan 4.420 nan 0.000 0.280 270 P C -0.155 177.102 177.300 -0.071 0.000 1.272 270 P CA -0.179 62.911 63.100 -0.017 0.000 0.819 270 P CB 2.817 34.616 31.700 0.165 0.000 1.122 271 G N 0.537 109.262 108.800 -0.126 0.000 2.793 271 G HA2 0.207 4.167 3.960 -0.001 0.000 0.248 271 G HA3 0.207 4.167 3.960 -0.001 0.000 0.248 271 G C -0.013 174.830 174.900 -0.095 0.000 1.198 271 G CA -0.407 44.623 45.100 -0.117 0.000 0.865 271 G HN 0.248 nan 8.290 nan 0.000 0.534 272 K N 0.359 120.700 120.400 -0.098 0.000 2.444 272 K HA 0.212 4.531 4.320 -0.001 0.000 0.193 272 K C 0.557 177.110 176.600 -0.078 0.000 1.024 272 K CA 0.444 56.687 56.287 -0.073 0.000 1.077 272 K CB 0.430 32.892 32.500 -0.062 0.000 0.833 272 K HN 0.419 nan 8.250 nan 0.000 0.517 273 Q N 0.214 119.949 119.800 -0.109 0.000 2.377 273 Q HA 0.233 4.573 4.340 -0.001 0.000 0.271 273 Q C -0.537 175.410 176.000 -0.088 0.000 1.077 273 Q CA -0.580 55.165 55.803 -0.096 0.000 0.820 273 Q CB 2.281 30.950 28.738 -0.115 0.000 1.347 273 Q HN 0.058 nan 8.270 nan 0.000 0.444 274 S N 0.777 116.448 115.700 -0.048 0.000 2.652 274 S HA 0.319 4.789 4.470 -0.001 0.000 0.270 274 S C 0.991 175.586 174.600 -0.008 0.000 1.243 274 S CA -0.660 57.527 58.200 -0.022 0.000 0.999 274 S CB 0.586 63.782 63.200 -0.006 0.000 0.973 274 S HN 0.691 nan 8.310 nan 0.000 0.544 275 L N 0.762 121.997 121.223 0.020 0.000 2.131 275 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 275 L C 2.818 179.718 176.870 0.050 0.000 1.092 275 L CA 1.364 56.229 54.840 0.041 0.000 0.759 275 L CB -1.144 40.936 42.059 0.035 0.000 0.903 275 L HN 0.817 nan 8.230 nan 0.000 0.435 276 T N -0.971 113.605 114.554 0.036 0.000 2.684 276 T HA -0.239 4.111 4.350 -0.001 0.000 0.267 276 T C 1.537 176.299 174.700 0.104 0.000 1.036 276 T CA 1.828 63.973 62.100 0.076 0.000 1.148 276 T CB -0.254 68.647 68.868 0.054 0.000 0.863 276 T HN 0.374 nan 8.240 nan 0.000 0.436 277 D N 0.784 121.215 120.400 0.052 0.000 2.097 277 D HA -0.067 4.573 4.640 -0.001 0.000 0.195 277 D C 2.152 178.472 176.300 0.033 0.000 0.989 277 D CA 1.273 55.291 54.000 0.030 0.000 0.827 277 D CB -0.286 40.514 40.800 -0.000 0.000 0.966 277 D HN 0.331 nan 8.370 nan 0.000 0.456 278 M N -0.945 118.677 119.600 0.037 0.000 2.117 278 M HA -0.104 4.375 4.480 -0.001 0.000 0.262 278 M C 2.012 178.368 176.300 0.093 0.000 1.065 278 M CA 1.104 56.426 55.300 0.036 0.000 1.114 278 M CB -0.360 32.254 32.600 0.024 0.000 1.361 278 M HN 0.071 nan 8.290 nan 0.000 0.408 279 F N 0.805 120.758 119.950 0.006 0.000 2.163 279 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 279 F C 1.944 177.776 175.800 0.055 0.000 1.094 279 F CA 1.110 59.136 58.000 0.042 0.000 1.290 279 F CB -0.281 38.761 39.000 0.071 0.000 1.017 279 F HN -0.021 nan 8.300 nan 0.000 0.483 280 L N 0.656 121.872 121.223 -0.011 0.000 2.156 280 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 280 L C 1.295 178.093 176.870 -0.119 0.000 1.095 280 L CA 1.737 56.520 54.840 -0.095 0.000 0.770 280 L CB -0.809 41.265 42.059 0.024 0.000 0.914 280 L HN 0.071 nan 8.230 nan 0.000 0.439 281 N N 0.164 118.820 118.700 -0.074 0.000 2.251 281 N HA 0.026 4.766 4.740 -0.001 0.000 0.217 281 N C -0.587 174.884 175.510 -0.066 0.000 1.124 281 N CA 0.392 53.405 53.050 -0.062 0.000 0.843 281 N CB -0.007 38.461 38.487 -0.032 0.000 1.024 281 N HN 0.257 nan 8.380 nan 0.000 0.501 282 D N 0.396 120.731 120.400 -0.110 0.000 2.686 282 D HA -0.162 4.478 4.640 -0.001 0.000 0.235 282 D C 1.342 177.619 176.300 -0.038 0.000 1.160 282 D CA 1.154 55.095 54.000 -0.097 0.000 0.645 282 D CB -1.525 39.225 40.800 -0.084 0.000 1.039 282 D HN 0.437 nan 8.370 nan 0.000 0.423 283 T N -2.679 111.859 114.554 -0.026 0.000 2.788 283 T HA -0.051 4.298 4.350 -0.001 0.000 0.268 283 T C 1.266 175.981 174.700 0.026 0.000 1.044 283 T CA 0.718 62.824 62.100 0.010 0.000 1.139 283 T CB 0.418 69.275 68.868 -0.018 0.000 0.867 283 T HN 0.396 nan 8.240 nan 0.000 0.454 284 L N 1.583 122.741 121.223 -0.109 0.000 2.301 284 L HA 0.533 4.872 4.340 -0.001 0.000 0.264 284 L C -2.287 174.294 176.870 -0.482 0.000 1.016 284 L CA -3.058 51.552 54.840 -0.384 0.000 0.821 284 L CB 1.942 43.764 42.059 -0.395 0.000 1.346 284 L HN -0.053 nan 8.230 nan 0.000 0.429 285 P HA 0.052 nan 4.420 nan 0.000 0.270 285 P C -0.652 176.417 177.300 -0.384 0.000 1.223 285 P CA -0.295 62.498 63.100 -0.511 0.000 0.785 285 P CB 0.690 32.044 31.700 -0.576 0.000 0.923 286 S N 0.765 116.333 115.700 -0.220 0.000 2.614 286 S HA 0.087 4.557 4.470 -0.001 0.000 0.265 286 S C 1.387 175.892 174.600 -0.159 0.000 1.303 286 S CA -0.619 57.505 58.200 -0.128 0.000 1.000 286 S CB 0.097 63.257 63.200 -0.068 0.000 0.935 286 S HN 0.384 nan 8.310 nan 0.000 0.551 287 I N 1.711 122.218 120.570 -0.104 0.000 2.315 287 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 287 I C 2.002 178.055 176.117 -0.106 0.000 1.125 287 I CA 1.719 62.945 61.300 -0.123 0.000 1.392 287 I CB -0.683 37.258 38.000 -0.097 0.000 1.065 287 I HN 0.869 nan 8.210 nan 0.000 0.424 288 D N 0.008 120.362 120.400 -0.076 0.000 2.310 288 D HA -0.217 4.423 4.640 -0.001 0.000 0.212 288 D C 1.177 177.438 176.300 -0.067 0.000 0.965 288 D CA 0.842 54.809 54.000 -0.055 0.000 0.879 288 D CB -0.324 40.456 40.800 -0.032 0.000 0.921 288 D HN 0.411 nan 8.370 nan 0.000 0.510 289 K N 0.704 121.043 120.400 -0.102 0.000 2.576 289 K HA 0.146 4.466 4.320 -0.001 0.000 0.209 289 K C 1.459 177.969 176.600 -0.150 0.000 1.049 289 K CA -0.206 56.021 56.287 -0.099 0.000 1.140 289 K CB 1.381 33.830 32.500 -0.086 0.000 0.871 289 K HN -0.096 nan 8.250 nan 0.000 0.479 290 V N 1.496 121.298 119.914 -0.187 0.000 2.469 290 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 290 V C 1.639 177.542 176.094 -0.320 0.000 1.064 290 V CA 1.914 64.061 62.300 -0.255 0.000 1.066 290 V CB -0.164 31.515 31.823 -0.239 0.000 0.667 290 V HN 0.324 nan 8.190 nan 0.000 0.461 291 K N 0.354 120.587 120.400 -0.278 0.000 2.439 291 K HA -0.033 4.287 4.320 -0.001 0.000 0.197 291 K C 1.934 178.489 176.600 -0.074 0.000 1.041 291 K CA 1.305 57.448 56.287 -0.240 0.000 0.970 291 K CB -0.104 32.337 32.500 -0.099 0.000 0.773 291 K HN 0.722 nan 8.250 nan 0.000 0.479 292 S N -0.991 114.693 115.700 -0.027 0.000 2.524 292 S HA 0.005 4.474 4.470 -0.001 0.000 0.215 292 S C 1.493 176.182 174.600 0.147 0.000 0.986 292 S CA -0.365 57.879 58.200 0.074 0.000 0.911 292 S CB -0.091 63.171 63.200 0.103 0.000 0.805 292 S HN 0.306 nan 8.310 nan 0.000 0.501 293 Y N 1.633 121.833 120.300 -0.167 0.000 2.239 293 Y HA 0.458 5.008 4.550 -0.001 0.000 0.293 293 Y C 0.065 175.847 175.900 -0.197 0.000 1.126 293 Y CA -0.575 57.328 58.100 -0.328 0.000 1.128 293 Y CB -0.122 37.894 38.460 -0.739 0.000 1.066 293 Y HN 0.191 nan 8.280 nan 0.000 0.516 294 F N 1.982 121.902 119.950 -0.051 0.000 2.382 294 F HA 0.255 4.781 4.527 -0.000 0.000 0.331 294 F C 0.516 176.323 175.800 0.012 0.000 1.121 294 F CA -0.959 56.992 58.000 -0.082 0.000 1.183 294 F CB 0.256 39.321 39.000 0.109 0.000 1.207 294 F HN -0.034 nan 8.300 nan 0.000 0.555 295 Q N 3.171 123.116 119.800 0.241 0.000 2.330 295 Q HA 0.035 4.375 4.340 -0.001 0.000 0.279 295 Q C -1.552 174.628 176.000 0.300 0.000 1.024 295 Q CA -1.134 54.787 55.803 0.198 0.000 0.900 295 Q CB 0.600 29.422 28.738 0.139 0.000 1.221 295 Q HN 0.319 nan 8.270 nan 0.000 0.396 296 P HA -0.169 nan 4.420 nan 0.000 0.216 296 P C 1.104 178.566 177.300 0.270 0.000 1.150 296 P CA 1.665 64.921 63.100 0.260 0.000 0.843 296 P CB 0.219 32.023 31.700 0.174 0.000 0.787 297 G N -0.866 108.066 108.800 0.219 0.000 2.433 297 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.216 297 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.216 297 G C 1.401 176.436 174.900 0.225 0.000 1.186 297 G CA 0.442 45.654 45.100 0.186 0.000 0.779 297 G HN 0.208 nan 8.290 nan 0.000 0.543 298 F N 0.114 120.148 119.950 0.139 0.000 2.134 298 F HA -0.056 4.470 4.527 -0.000 0.000 0.299 298 F C 2.310 178.261 175.800 0.251 0.000 1.097 298 F CA 1.244 59.328 58.000 0.139 0.000 1.264 298 F CB -0.311 38.732 39.000 0.072 0.000 1.001 298 F HN 0.181 nan 8.300 nan 0.000 0.479 299 Y N 0.935 121.364 120.300 0.215 0.000 2.224 299 Y HA -0.191 4.358 4.550 -0.001 0.000 0.289 299 Y C 2.809 178.879 175.900 0.283 0.000 1.146 299 Y CA 1.657 59.926 58.100 0.282 0.000 1.182 299 Y CB -0.764 37.875 38.460 0.299 0.000 0.983 299 Y HN 0.227 nan 8.280 nan 0.000 0.524 300 S N -1.752 114.017 115.700 0.114 0.000 2.458 300 S HA -0.084 4.386 4.470 -0.001 0.000 0.223 300 S C 1.751 176.294 174.600 -0.095 0.000 1.019 300 S CA 0.909 59.108 58.200 -0.002 0.000 0.937 300 S CB -0.377 62.861 63.200 0.063 0.000 0.788 300 S HN 0.499 nan 8.310 nan 0.000 0.511 301 D N 0.810 121.149 120.400 -0.101 0.000 2.117 301 D HA -0.066 4.574 4.640 -0.001 0.000 0.198 301 D C 1.609 177.727 176.300 -0.303 0.000 0.982 301 D CA 0.950 54.856 54.000 -0.157 0.000 0.828 301 D CB -0.378 40.372 40.800 -0.083 0.000 0.967 301 D HN 0.337 nan 8.370 nan 0.000 0.464 302 F N 1.739 121.301 119.950 -0.646 0.000 2.043 302 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 302 F C -0.978 174.368 175.800 -0.757 0.000 1.121 302 F CA 1.678 59.154 58.000 -0.874 0.000 1.199 302 F CB -1.209 36.866 39.000 -1.542 0.000 0.968 302 F HN 0.109 nan 8.300 nan 0.000 0.478 303 P HA -0.064 nan 4.420 nan 0.000 0.229 303 P C 1.034 178.091 177.300 -0.406 0.000 1.160 303 P CA 1.863 64.609 63.100 -0.590 0.000 0.777 303 P CB -0.115 31.386 31.700 -0.332 0.000 0.814 304 S N -2.831 112.665 115.700 -0.339 0.000 2.512 304 S HA 0.150 4.620 4.470 -0.001 0.000 0.216 304 S C 0.755 175.217 174.600 -0.230 0.000 1.006 304 S CA -0.322 57.738 58.200 -0.233 0.000 0.915 304 S CB -0.502 62.605 63.200 -0.155 0.000 0.824 304 S HN -0.061 nan 8.310 nan 0.000 0.497 305 N N 2.475 121.000 118.700 -0.292 0.000 2.573 305 N HA 0.417 5.157 4.740 -0.001 0.000 0.262 305 N C -2.288 173.044 175.510 -0.297 0.000 1.029 305 N CA -2.236 50.669 53.050 -0.241 0.000 0.882 305 N CB 2.026 40.404 38.487 -0.181 0.000 1.204 305 N HN -0.044 nan 8.380 nan 0.000 0.519 306 P HA -0.077 nan 4.420 nan 0.000 0.225 306 P C 0.627 177.794 177.300 -0.221 0.000 1.148 306 P CA 0.636 63.573 63.100 -0.270 0.000 0.779 306 P CB 0.354 31.930 31.700 -0.208 0.000 0.780 307 A N -0.490 122.227 122.820 -0.170 0.000 2.208 307 A HA -0.039 4.280 4.320 -0.001 0.000 0.209 307 A C 1.140 178.662 177.584 -0.104 0.000 1.161 307 A CA -0.098 51.866 52.037 -0.122 0.000 0.782 307 A CB -1.475 17.473 19.000 -0.086 0.000 0.816 307 A HN 0.229 nan 8.150 nan 0.000 0.477 308 N N 1.222 119.839 118.700 -0.139 0.000 2.359 308 N HA 0.009 4.749 4.740 -0.001 0.000 0.261 308 N C -1.073 174.430 175.510 -0.011 0.000 1.267 308 N CA -0.611 52.401 53.050 -0.063 0.000 0.864 308 N CB 0.894 39.298 38.487 -0.138 0.000 1.063 308 N HN 0.081 nan 8.380 nan 0.000 0.474 309 P HA -0.196 nan 4.420 nan 0.000 0.216 309 P C 1.136 178.508 177.300 0.120 0.000 1.150 309 P CA 1.178 64.320 63.100 0.071 0.000 0.837 309 P CB -0.114 31.648 31.700 0.102 0.000 0.786 310 F N 1.736 121.755 119.950 0.115 0.000 2.146 310 F HA -0.031 4.495 4.527 -0.001 0.000 0.298 310 F C 2.680 178.520 175.800 0.066 0.000 1.096 310 F CA 1.024 59.097 58.000 0.121 0.000 1.275 310 F CB -0.870 38.302 39.000 0.287 0.000 1.008 310 F HN -0.294 nan 8.300 nan 0.000 0.480 311 R N 0.012 120.466 120.500 -0.077 0.000 2.081 311 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 311 R C 2.306 178.399 176.300 -0.345 0.000 1.131 311 R CA 1.675 57.579 56.100 -0.328 0.000 0.960 311 R CB -0.302 29.657 30.300 -0.568 0.000 0.856 311 R HN 0.314 nan 8.270 nan 0.000 0.436 312 Q N 0.482 120.132 119.800 -0.250 0.000 2.084 312 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 312 Q C 1.567 177.384 176.000 -0.305 0.000 0.978 312 Q CA 1.558 57.217 55.803 -0.240 0.000 0.844 312 Q CB -0.187 28.441 28.738 -0.184 0.000 0.898 312 Q HN 0.453 nan 8.270 nan 0.000 0.426 313 D N 0.395 120.588 120.400 -0.344 0.000 2.144 313 D HA -0.079 4.561 4.640 -0.001 0.000 0.200 313 D C 2.105 178.198 176.300 -0.344 0.000 0.978 313 D CA 0.595 54.316 54.000 -0.464 0.000 0.833 313 D CB -0.135 40.479 40.800 -0.310 0.000 0.961 313 D HN 0.201 nan 8.370 nan 0.000 0.470 314 L N 0.580 121.550 121.223 -0.423 0.000 2.056 314 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 314 L C 2.506 179.238 176.870 -0.230 0.000 1.078 314 L CA 1.013 55.613 54.840 -0.400 0.000 0.749 314 L CB -0.411 41.283 42.059 -0.609 0.000 0.901 314 L HN -0.023 nan 8.230 nan 0.000 0.433 315 A N 0.218 122.900 122.820 -0.231 0.000 1.933 315 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 315 A C 2.325 179.847 177.584 -0.104 0.000 1.175 315 A CA 1.335 53.280 52.037 -0.152 0.000 0.628 315 A CB -0.474 18.426 19.000 -0.167 0.000 0.814 315 A HN 0.338 nan 8.150 nan 0.000 0.444 316 R N -0.160 120.258 120.500 -0.136 0.000 2.241 316 R HA -0.022 4.317 4.340 -0.001 0.000 0.224 316 R C 0.333 176.631 176.300 -0.004 0.000 1.101 316 R CA 1.067 57.119 56.100 -0.080 0.000 0.995 316 R CB -0.179 30.038 30.300 -0.139 0.000 0.870 316 R HN 0.478 nan 8.270 nan 0.000 0.463 317 N N 0.768 119.472 118.700 0.007 0.000 2.273 317 N HA 0.060 4.800 4.740 -0.001 0.000 0.231 317 N C -0.556 175.038 175.510 0.139 0.000 1.134 317 N CA -0.048 53.053 53.050 0.084 0.000 0.856 317 N CB 0.358 38.916 38.487 0.117 0.000 1.068 317 N HN 0.126 nan 8.380 nan 0.000 0.510 318 N N 0.691 119.435 118.700 0.073 0.000 2.482 318 N HA 0.188 4.927 4.740 -0.001 0.000 0.260 318 N C 0.366 175.948 175.510 0.120 0.000 1.236 318 N CA 0.107 53.222 53.050 0.109 0.000 0.938 318 N CB 1.279 39.804 38.487 0.063 0.000 1.128 318 N HN 0.102 nan 8.380 nan 0.000 0.448 319 L N 2.365 123.706 121.223 0.197 0.000 3.083 319 L HA 0.288 4.628 4.340 -0.001 0.000 0.286 319 L C 0.826 178.030 176.870 0.557 0.000 1.307 319 L CA 0.074 55.079 54.840 0.276 0.000 0.897 319 L CB 0.197 42.388 42.059 0.219 0.000 1.306 319 L HN 0.357 nan 8.230 nan 0.000 0.569 320 L N -1.249 120.211 121.223 0.395 0.000 2.467 320 L HA 0.195 4.534 4.340 -0.001 0.000 0.213 320 L C 0.808 177.897 176.870 0.365 0.000 1.053 320 L CA 0.119 55.125 54.840 0.276 0.000 0.847 320 L CB 0.325 42.422 42.059 0.064 0.000 1.075 320 L HN 0.267 nan 8.230 nan 0.000 0.479 321 E N 2.248 122.670 120.200 0.370 0.000 2.148 321 E HA 0.050 4.400 4.350 -0.001 0.000 0.308 321 E C -1.124 175.741 176.600 0.441 0.000 1.278 321 E CA -0.133 56.447 56.400 0.299 0.000 1.368 321 E CB 0.020 29.817 29.700 0.162 0.000 1.229 321 E HN 0.258 nan 8.360 nan 0.000 0.494 322 W N -0.508 120.872 121.300 0.134 0.000 2.937 322 W HA 0.592 5.251 4.660 -0.001 0.000 0.360 322 W C -1.980 174.553 176.519 0.024 0.000 1.215 322 W CA -1.511 55.861 57.345 0.045 0.000 1.183 322 W CB 0.522 29.972 29.460 -0.017 0.000 1.458 322 W HN -0.029 nan 8.180 nan 0.000 0.574 323 A N 2.812 125.602 122.820 -0.050 0.000 2.328 323 A HA 0.696 5.016 4.320 -0.001 0.000 0.318 323 A C -2.603 174.722 177.584 -0.431 0.000 1.347 323 A CA -1.493 50.365 52.037 -0.298 0.000 0.842 323 A CB 0.293 19.234 19.000 -0.099 0.000 1.148 323 A HN 0.178 nan 8.150 nan 0.000 0.499 324 P HA 0.156 nan 4.420 nan 0.000 0.267 324 P C 0.369 177.469 177.300 -0.333 0.000 1.205 324 P CA 0.275 62.897 63.100 -0.796 0.000 0.765 324 P CB 0.961 31.903 31.700 -1.263 0.000 0.828 325 Q N 1.594 121.315 119.800 -0.131 0.000 2.392 325 Q HA 0.081 4.421 4.340 -0.001 0.000 0.219 325 Q C 0.056 176.024 176.000 -0.053 0.000 0.895 325 Q CA 0.885 56.646 55.803 -0.071 0.000 0.929 325 Q CB 0.158 28.889 28.738 -0.011 0.000 1.077 325 Q HN 0.354 nan 8.270 nan 0.000 0.532 326 T N 2.985 117.511 114.554 -0.047 0.000 2.897 326 T HA 0.335 4.684 4.350 -0.001 0.000 0.294 326 T C -2.618 172.048 174.700 -0.055 0.000 1.004 326 T CA -1.349 60.734 62.100 -0.029 0.000 1.106 326 T CB 1.188 70.054 68.868 -0.004 0.000 0.949 326 T HN 0.032 nan 8.240 nan 0.000 0.520 327 P HA 0.161 nan 4.420 nan 0.000 0.262 327 P C -0.666 176.614 177.300 -0.033 0.000 1.199 327 P CA 0.198 63.278 63.100 -0.033 0.000 0.763 327 P CB 0.274 31.967 31.700 -0.011 0.000 0.790 328 T N 4.065 118.590 114.554 -0.049 0.000 2.876 328 T HA 0.573 4.922 4.350 -0.001 0.000 0.289 328 T C -1.004 173.686 174.700 -0.017 0.000 1.014 328 T CA -0.421 61.654 62.100 -0.043 0.000 0.986 328 T CB 1.066 69.874 68.868 -0.099 0.000 1.021 328 T HN 0.086 nan 8.240 nan 0.000 0.458 329 L N 3.583 124.810 121.223 0.006 0.000 2.415 329 L HA 0.553 4.893 4.340 -0.001 0.000 0.268 329 L C -1.392 175.504 176.870 0.044 0.000 0.984 329 L CA -0.589 54.267 54.840 0.026 0.000 0.853 329 L CB 0.813 42.893 42.059 0.036 0.000 1.215 329 L HN 0.601 nan 8.230 nan 0.000 0.419 330 L N 4.818 126.070 121.223 0.049 0.000 2.290 330 L HA 0.445 4.784 4.340 -0.001 0.000 0.284 330 L C -0.100 176.843 176.870 0.121 0.000 1.078 330 L CA -0.285 54.608 54.840 0.089 0.000 0.815 330 L CB 1.269 43.374 42.059 0.075 0.000 1.162 330 L HN 0.666 nan 8.230 nan 0.000 0.435 331 c N 3.065 121.757 118.600 0.154 0.000 2.493 331 c HA 0.998 5.567 4.570 -0.001 0.000 0.326 331 c C 0.414 174.602 174.090 0.164 0.000 1.200 331 c CA 0.144 56.556 56.329 0.137 0.000 1.739 331 c CB 0.843 43.425 42.510 0.120 0.000 2.300 331 c HN 1.006 nan 8.230 nan 0.000 0.500 332 G N 1.760 110.641 108.800 0.135 0.000 2.428 332 G HA2 0.583 4.543 3.960 -0.001 0.000 0.304 332 G HA3 0.583 4.543 3.960 -0.001 0.000 0.304 332 G C -1.639 173.328 174.900 0.111 0.000 1.303 332 G CA 0.203 45.388 45.100 0.141 0.000 0.825 332 G HN 1.165 nan 8.290 nan 0.000 0.484 333 S N -1.302 114.466 115.700 0.113 0.000 2.538 333 S HA 0.545 5.015 4.470 -0.001 0.000 0.288 333 S C 1.126 175.776 174.600 0.083 0.000 1.108 333 S CA 0.527 58.782 58.200 0.092 0.000 0.971 333 S CB 1.573 64.830 63.200 0.096 0.000 1.041 333 S HN 1.639 nan 8.310 nan 0.000 0.483 334 S N 3.502 119.241 115.700 0.065 0.000 2.603 334 S HA 0.021 4.490 4.470 -0.001 0.000 0.229 334 S C 0.805 175.435 174.600 0.051 0.000 0.972 334 S CA 0.531 58.763 58.200 0.053 0.000 0.935 334 S CB -0.707 62.518 63.200 0.042 0.000 0.769 334 S HN 0.788 nan 8.310 nan 0.000 0.536 335 N N 1.177 119.915 118.700 0.063 0.000 2.392 335 N HA 0.065 4.804 4.740 -0.001 0.000 0.177 335 N C -0.174 175.381 175.510 0.074 0.000 1.066 335 N CA 0.100 53.189 53.050 0.064 0.000 0.895 335 N CB 0.099 38.629 38.487 0.072 0.000 0.988 335 N HN 0.246 nan 8.380 nan 0.000 0.457 336 D N 0.778 121.232 120.400 0.090 0.000 2.349 336 D HA 0.080 4.719 4.640 -0.001 0.000 0.266 336 D C 0.347 176.671 176.300 0.040 0.000 1.293 336 D CA -0.004 54.061 54.000 0.108 0.000 0.926 336 D CB 0.858 41.759 40.800 0.168 0.000 1.090 336 D HN 0.246 nan 8.370 nan 0.000 0.502 337 A N 3.083 125.903 122.820 0.000 0.000 2.267 337 A HA 0.026 4.346 4.320 -0.001 0.000 0.213 337 A C 1.928 179.432 177.584 -0.134 0.000 1.192 337 A CA 0.288 52.288 52.037 -0.062 0.000 0.851 337 A CB 0.288 19.243 19.000 -0.074 0.000 0.881 337 A HN 0.539 nan 8.150 nan 0.000 0.494 338 T N -0.788 113.665 114.554 -0.168 0.000 2.852 338 T HA 0.109 4.459 4.350 -0.001 0.000 0.256 338 T C 0.377 174.890 174.700 -0.312 0.000 1.038 338 T CA 1.269 63.196 62.100 -0.288 0.000 1.141 338 T CB 0.066 68.695 68.868 -0.399 0.000 0.869 338 T HN 0.024 nan 8.240 nan 0.000 0.439 339 V N 3.548 123.301 119.914 -0.268 0.000 2.380 339 V HA 0.320 4.440 4.120 -0.001 0.000 0.268 339 V C -2.711 173.351 176.094 -0.053 0.000 1.008 339 V CA -2.162 60.034 62.300 -0.173 0.000 0.823 339 V CB 1.196 32.928 31.823 -0.151 0.000 1.053 339 V HN 0.127 nan 8.190 nan 0.000 0.446 340 P HA 0.001 nan 4.420 nan 0.000 0.265 340 P C 0.820 178.126 177.300 0.009 0.000 1.187 340 P CA -0.045 63.047 63.100 -0.012 0.000 0.766 340 P CB 0.753 32.441 31.700 -0.021 0.000 0.820 341 L N 4.407 125.652 121.223 0.037 0.000 2.450 341 L HA -0.139 4.200 4.340 -0.001 0.000 0.224 341 L C 1.987 178.887 176.870 0.050 0.000 1.149 341 L CA 1.659 56.534 54.840 0.058 0.000 0.816 341 L CB -1.007 41.090 42.059 0.064 0.000 0.932 341 L HN 0.321 nan 8.230 nan 0.000 0.449 342 K N -0.654 119.762 120.400 0.027 0.000 2.218 342 K HA -0.228 4.092 4.320 -0.001 0.000 0.205 342 K C 1.769 178.386 176.600 0.028 0.000 1.046 342 K CA 1.438 57.735 56.287 0.018 0.000 0.933 342 K CB -0.097 32.406 32.500 0.005 0.000 0.728 342 K HN 0.506 nan 8.250 nan 0.000 0.454 343 N N 0.569 119.290 118.700 0.035 0.000 2.069 343 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 343 N C 1.760 177.401 175.510 0.218 0.000 1.031 343 N CA 1.540 54.631 53.050 0.069 0.000 0.852 343 N CB -0.210 38.236 38.487 -0.067 0.000 1.018 343 N HN 0.323 nan 8.380 nan 0.000 0.423 344 A N 1.245 124.210 122.820 0.241 0.000 1.898 344 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 344 A C 2.185 179.802 177.584 0.055 0.000 1.181 344 A CA 1.123 53.305 52.037 0.241 0.000 0.620 344 A CB -0.508 18.629 19.000 0.229 0.000 0.819 344 A HN 0.328 nan 8.150 nan 0.000 0.442 345 Q N -0.863 118.958 119.800 0.035 0.000 2.084 345 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 345 Q C 2.178 178.139 176.000 -0.066 0.000 0.978 345 Q CA 1.992 57.786 55.803 -0.014 0.000 0.844 345 Q CB -0.392 28.345 28.738 -0.002 0.000 0.898 345 Q HN 0.645 nan 8.270 nan 0.000 0.426 346 T N 0.789 115.309 114.554 -0.057 0.000 2.746 346 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 346 T C 1.901 176.466 174.700 -0.225 0.000 1.039 346 T CA 1.180 63.221 62.100 -0.098 0.000 1.142 346 T CB -0.342 68.495 68.868 -0.051 0.000 0.866 346 T HN 0.406 nan 8.240 nan 0.000 0.444 347 A N 1.322 123.978 122.820 -0.273 0.000 1.865 347 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 347 A C 2.296 179.193 177.584 -1.145 0.000 1.191 347 A CA 1.396 52.995 52.037 -0.730 0.000 0.623 347 A CB -0.882 17.796 19.000 -0.536 0.000 0.826 347 A HN 0.516 nan 8.150 nan 0.000 0.444 348 I N -0.290 119.953 120.570 -0.545 0.000 2.208 348 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 348 I C 2.966 178.950 176.117 -0.222 0.000 1.097 348 I CA 1.047 62.181 61.300 -0.276 0.000 1.363 348 I CB -0.347 37.606 38.000 -0.079 0.000 1.051 348 I HN 0.386 nan 8.210 nan 0.000 0.413 349 A N 0.082 122.777 122.820 -0.208 0.000 1.902 349 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 349 A C 2.482 179.975 177.584 -0.152 0.000 1.181 349 A CA 2.213 54.168 52.037 -0.136 0.000 0.623 349 A CB -0.696 18.240 19.000 -0.107 0.000 0.818 349 A HN 0.394 nan 8.150 nan 0.000 0.443 350 S N -0.504 115.040 115.700 -0.259 0.000 2.383 350 S HA -0.073 4.397 4.470 -0.001 0.000 0.227 350 S C 1.592 176.133 174.600 -0.098 0.000 1.026 350 S CA 1.344 59.421 58.200 -0.205 0.000 0.981 350 S CB -0.481 62.557 63.200 -0.271 0.000 0.818 350 S HN 0.524 nan 8.310 nan 0.000 0.472 351 F N 2.120 121.962 119.950 -0.179 0.000 2.146 351 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 351 F C 2.567 178.264 175.800 -0.170 0.000 1.096 351 F CA 0.519 58.368 58.000 -0.252 0.000 1.275 351 F CB -1.333 37.464 39.000 -0.338 0.000 1.008 351 F HN 0.244 nan 8.300 nan 0.000 0.480 352 Q N -0.365 119.469 119.800 0.057 0.000 2.124 352 Q HA -0.260 4.080 4.340 -0.001 0.000 0.202 352 Q C 2.136 178.134 176.000 -0.004 0.000 0.977 352 Q CA 1.560 57.369 55.803 0.010 0.000 0.850 352 Q CB -0.396 28.337 28.738 -0.008 0.000 0.901 352 Q HN 0.315 nan 8.270 nan 0.000 0.429 353 Q N 1.206 121.000 119.800 -0.011 0.000 2.226 353 Q HA -0.098 4.241 4.340 -0.001 0.000 0.204 353 Q C 1.035 177.034 176.000 -0.002 0.000 0.975 353 Q CA 1.385 57.181 55.803 -0.012 0.000 0.866 353 Q CB 0.148 28.874 28.738 -0.020 0.000 0.915 353 Q HN 0.152 nan 8.270 nan 0.000 0.440 354 R N -1.418 119.087 120.500 0.008 0.000 2.356 354 R HA 0.235 4.575 4.340 -0.001 0.000 0.234 354 R C 0.507 176.802 176.300 -0.008 0.000 0.929 354 R CA 0.538 56.644 56.100 0.009 0.000 1.084 354 R CB 0.235 30.552 30.300 0.029 0.000 1.105 354 R HN 0.407 nan 8.270 nan 0.000 0.515 355 G N 0.352 109.144 108.800 -0.013 0.000 2.157 355 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.239 355 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.239 355 G C 0.007 174.884 174.900 -0.039 0.000 0.982 355 G CA 0.330 45.417 45.100 -0.022 0.000 0.650 355 G HN 0.335 nan 8.290 nan 0.000 0.527 356 S N 0.707 116.375 115.700 -0.054 0.000 2.442 356 S HA 0.569 5.039 4.470 -0.001 0.000 0.297 356 S C 0.922 175.486 174.600 -0.059 0.000 1.131 356 S CA 0.110 58.256 58.200 -0.090 0.000 1.092 356 S CB 0.711 63.791 63.200 -0.200 0.000 0.998 356 S HN 0.703 nan 8.310 nan 0.000 0.478 357 N N 4.236 122.902 118.700 -0.057 0.000 2.282 357 N HA 0.067 4.807 4.740 -0.001 0.000 0.240 357 N C 0.173 175.654 175.510 -0.047 0.000 1.182 357 N CA -0.336 52.692 53.050 -0.037 0.000 0.874 357 N CB 0.310 38.782 38.487 -0.025 0.000 1.126 357 N HN 0.523 nan 8.380 nan 0.000 0.516 358 Q N 0.284 120.033 119.800 -0.084 0.000 2.451 358 Q HA 0.180 4.520 4.340 -0.001 0.000 0.206 358 Q C 0.023 175.970 176.000 -0.087 0.000 0.947 358 Q CA 0.284 56.033 55.803 -0.090 0.000 0.937 358 Q CB 0.842 29.502 28.738 -0.129 0.000 1.025 358 Q HN 0.252 nan 8.270 nan 0.000 0.511 359 V N 0.831 120.704 119.914 -0.068 0.000 2.417 359 V HA 0.693 4.812 4.120 -0.001 0.000 0.291 359 V C -0.041 176.059 176.094 0.010 0.000 1.024 359 V CA -0.767 61.517 62.300 -0.027 0.000 0.861 359 V CB 1.358 33.204 31.823 0.039 0.000 0.985 359 V HN 0.110 nan 8.190 nan 0.000 0.436 360 A N 4.548 127.373 122.820 0.009 0.000 2.344 360 A HA 1.020 5.339 4.320 -0.001 0.000 0.307 360 A C -1.207 176.394 177.584 0.028 0.000 1.151 360 A CA -0.681 51.366 52.037 0.017 0.000 0.842 360 A CB 1.764 20.772 19.000 0.014 0.000 1.350 360 A HN 0.869 nan 8.150 nan 0.000 0.459 361 L N 0.092 121.334 121.223 0.032 0.000 2.401 361 L HA 0.824 5.163 4.340 -0.001 0.000 0.266 361 L C -1.249 175.648 176.870 0.045 0.000 0.991 361 L CA -0.634 54.233 54.840 0.045 0.000 0.818 361 L CB 2.004 44.089 42.059 0.044 0.000 1.321 361 L HN 0.841 nan 8.230 nan 0.000 0.413 362 V N 3.470 123.418 119.914 0.057 0.000 2.760 362 V HA 0.629 4.749 4.120 -0.001 0.000 0.309 362 V C -1.858 174.272 176.094 0.061 0.000 1.077 362 V CA -0.337 61.994 62.300 0.052 0.000 0.910 362 V CB 2.049 33.902 31.823 0.050 0.000 1.008 362 V HN 0.919 nan 8.190 nan 0.000 0.424 363 D N 3.315 123.746 120.400 0.053 0.000 2.408 363 D HA 0.423 5.062 4.640 -0.001 0.000 0.243 363 D C 0.723 177.053 176.300 0.050 0.000 1.075 363 D CA 0.234 54.268 54.000 0.056 0.000 0.832 363 D CB 2.238 43.067 40.800 0.048 0.000 1.162 363 D HN 0.741 nan 8.370 nan 0.000 0.515 364 T N 0.376 114.963 114.554 0.056 0.000 3.145 364 T HA 0.370 4.719 4.350 -0.001 0.000 0.255 364 T C 1.035 175.763 174.700 0.047 0.000 1.039 364 T CA -0.368 61.760 62.100 0.048 0.000 0.928 364 T CB 0.020 68.916 68.868 0.048 0.000 1.029 364 T HN 0.290 nan 8.240 nan 0.000 0.554 365 G N 1.376 110.206 108.800 0.050 0.000 2.636 365 G HA2 0.347 4.306 3.960 -0.001 0.000 0.246 365 G HA3 0.347 4.306 3.960 -0.001 0.000 0.246 365 G C 1.107 176.031 174.900 0.040 0.000 1.216 365 G CA 0.122 45.252 45.100 0.049 0.000 0.854 365 G HN 0.364 nan 8.290 nan 0.000 0.572 366 T N -2.742 111.835 114.554 0.038 0.000 3.055 366 T HA 0.249 4.599 4.350 -0.001 0.000 0.265 366 T C 1.958 176.674 174.700 0.028 0.000 1.111 366 T CA 1.122 63.241 62.100 0.031 0.000 1.118 366 T CB -0.056 68.831 68.868 0.031 0.000 0.909 366 T HN 2.120 nan 8.240 nan 0.000 0.501 367 G N 1.295 110.113 108.800 0.029 0.000 2.176 367 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 367 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 367 G C -0.045 174.868 174.900 0.023 0.000 0.979 367 G CA 0.059 45.174 45.100 0.025 0.000 0.641 367 G HN 0.772 nan 8.290 nan 0.000 0.530 368 N N 0.441 119.156 118.700 0.025 0.000 2.417 368 N HA 0.608 5.347 4.740 -0.001 0.000 0.274 368 N C 1.317 176.842 175.510 0.025 0.000 0.987 368 N CA 0.425 53.488 53.050 0.022 0.000 0.912 368 N CB 1.373 39.873 38.487 0.021 0.000 1.177 368 N HN 0.381 nan 8.380 nan 0.000 0.490 369 A N 2.735 125.568 122.820 0.022 0.000 2.076 369 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 369 A C 2.046 179.645 177.584 0.025 0.000 1.160 369 A CA 1.757 53.807 52.037 0.023 0.000 0.653 369 A CB -0.393 18.618 19.000 0.018 0.000 0.801 369 A HN 0.685 nan 8.150 nan 0.000 0.455 370 S N -0.324 115.390 115.700 0.023 0.000 2.469 370 S HA -0.144 4.326 4.470 -0.001 0.000 0.238 370 S C 1.061 175.679 174.600 0.030 0.000 0.998 370 S CA 1.476 59.690 58.200 0.023 0.000 0.957 370 S CB -0.436 62.775 63.200 0.019 0.000 0.764 370 S HN 0.606 nan 8.310 nan 0.000 0.514 371 D N 0.997 121.418 120.400 0.035 0.000 2.349 371 D HA 0.130 4.770 4.640 -0.001 0.000 0.214 371 D C -0.260 176.075 176.300 0.058 0.000 1.063 371 D CA -0.021 54.007 54.000 0.045 0.000 0.847 371 D CB -0.255 40.572 40.800 0.044 0.000 0.933 371 D HN 0.331 nan 8.370 nan 0.000 0.513 372 N N 1.235 119.964 118.700 0.048 0.000 2.454 372 N HA 0.116 4.856 4.740 -0.001 0.000 0.260 372 N C -0.213 175.333 175.510 0.060 0.000 1.218 372 N CA 0.446 53.525 53.050 0.049 0.000 0.904 372 N CB 0.985 39.491 38.487 0.032 0.000 1.065 372 N HN -0.091 nan 8.380 nan 0.000 0.462 373 S N 0.055 115.798 115.700 0.072 0.000 2.597 373 S HA 0.532 5.002 4.470 -0.001 0.000 0.274 373 S C 0.310 174.943 174.600 0.054 0.000 1.132 373 S CA -0.177 58.079 58.200 0.093 0.000 0.835 373 S CB 0.392 63.705 63.200 0.189 0.000 1.092 373 S HN 0.451 nan 8.310 nan 0.000 0.457 374 A N 1.671 124.446 122.820 -0.074 0.000 1.969 374 A HA 0.167 4.487 4.320 -0.001 0.000 0.218 374 A C 1.289 178.801 177.584 -0.119 0.000 1.169 374 A CA 1.330 53.184 52.037 -0.305 0.000 0.635 374 A CB -0.861 17.599 19.000 -0.900 0.000 0.810 374 A HN 0.769 nan 8.150 nan 0.000 0.445 375 F N -0.126 119.888 119.950 0.106 0.000 2.604 375 F HA 0.104 4.631 4.527 -0.001 0.000 0.298 375 F C 2.448 178.363 175.800 0.191 0.000 1.131 375 F CA 0.541 58.677 58.000 0.227 0.000 1.457 375 F CB -0.138 38.967 39.000 0.175 0.000 1.095 375 F HN 0.248 nan 8.300 nan 0.000 0.574 376 A N -0.899 122.097 122.820 0.294 0.000 2.119 376 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 376 A C 1.882 179.608 177.584 0.236 0.000 1.153 376 A CA 1.331 53.499 52.037 0.218 0.000 0.692 376 A CB -0.981 18.114 19.000 0.158 0.000 0.799 376 A HN 0.452 nan 8.150 nan 0.000 0.458 377 H N -0.119 119.054 119.070 0.172 0.000 2.290 377 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 377 H C 1.729 177.226 175.328 0.282 0.000 1.087 377 H CA 2.490 58.663 56.048 0.208 0.000 1.291 377 H CB -0.216 29.660 29.762 0.190 0.000 1.369 377 H HN 0.379 nan 8.280 nan 0.000 0.492 378 M N -0.181 119.557 119.600 0.229 0.000 2.279 378 M HA -0.071 4.409 4.480 -0.001 0.000 0.264 378 M C 2.209 178.483 176.300 -0.042 0.000 1.062 378 M CA 1.030 56.388 55.300 0.096 0.000 1.099 378 M CB -0.311 32.385 32.600 0.160 0.000 1.394 378 M HN 0.251 nan 8.290 nan 0.000 0.426 379 L N -0.660 120.586 121.223 0.037 0.000 2.201 379 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 379 L C 2.457 179.302 176.870 -0.042 0.000 1.105 379 L CA 1.527 56.371 54.840 0.006 0.000 0.775 379 L CB -1.398 40.695 42.059 0.056 0.000 0.913 379 L HN 0.484 nan 8.230 nan 0.000 0.440 380 T N -2.904 111.627 114.554 -0.038 0.000 3.035 380 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 380 T C 1.787 176.414 174.700 -0.122 0.000 1.109 380 T CA 0.802 62.888 62.100 -0.024 0.000 1.119 380 T CB -0.062 68.850 68.868 0.073 0.000 0.900 380 T HN 0.256 nan 8.240 nan 0.000 0.503 381 K N 1.263 121.418 120.400 -0.409 0.000 1.978 381 K HA -0.211 4.109 4.320 -0.001 0.000 0.214 381 K C 2.464 178.945 176.600 -0.199 0.000 1.049 381 K CA 2.008 57.961 56.287 -0.557 0.000 0.939 381 K CB -0.256 31.666 32.500 -0.964 0.000 0.721 381 K HN 0.562 nan 8.250 nan 0.000 0.441 382 E N -0.338 119.759 120.200 -0.172 0.000 2.112 382 E HA -0.096 4.254 4.350 -0.001 0.000 0.190 382 E C 1.897 178.462 176.600 -0.058 0.000 0.979 382 E CA 1.011 57.349 56.400 -0.104 0.000 0.814 382 E CB 0.120 29.762 29.700 -0.097 0.000 0.762 382 E HN 0.237 nan 8.360 nan 0.000 0.460 383 S N -0.017 115.656 115.700 -0.045 0.000 2.359 383 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 383 S C 2.063 176.667 174.600 0.006 0.000 1.035 383 S CA 1.208 59.400 58.200 -0.013 0.000 1.018 383 S CB -0.391 62.808 63.200 -0.000 0.000 0.876 383 S HN 0.463 nan 8.310 nan 0.000 0.448 384 c N 1.001 119.613 118.600 0.020 0.000 2.457 384 c HA 0.129 4.699 4.570 -0.001 0.000 0.278 384 c C 2.434 176.558 174.090 0.056 0.000 1.309 384 c CA -0.001 56.361 56.329 0.055 0.000 1.735 384 c CB -1.288 41.279 42.510 0.096 0.000 1.992 384 c HN 0.552 nan 8.230 nan 0.000 0.493 385 I N 0.308 120.903 120.570 0.043 0.000 2.163 385 I HA -0.204 3.966 4.170 -0.001 0.000 0.243 385 I C 2.413 178.520 176.117 -0.017 0.000 1.085 385 I CA 1.521 62.835 61.300 0.024 0.000 1.347 385 I CB -0.415 37.560 38.000 -0.040 0.000 1.044 385 I HN 0.146 nan 8.210 nan 0.000 0.408 386 V N 0.222 120.124 119.914 -0.021 0.000 2.295 386 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 386 V C 2.393 178.487 176.094 -0.000 0.000 1.049 386 V CA 1.568 63.857 62.300 -0.019 0.000 1.024 386 V CB -0.375 31.439 31.823 -0.016 0.000 0.648 386 V HN 0.225 nan 8.190 nan 0.000 0.447 387 V N 0.693 120.616 119.914 0.014 0.000 2.295 387 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 387 V C 2.567 178.679 176.094 0.029 0.000 1.049 387 V CA 2.229 64.543 62.300 0.025 0.000 1.024 387 V CB -0.546 31.297 31.823 0.034 0.000 0.648 387 V HN 0.572 nan 8.190 nan 0.000 0.447 388 V N -0.636 119.299 119.914 0.035 0.000 2.515 388 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 388 V C 2.437 178.544 176.094 0.021 0.000 1.058 388 V CA 2.208 64.532 62.300 0.039 0.000 1.064 388 V CB -0.961 30.897 31.823 0.059 0.000 0.675 388 V HN 0.484 nan 8.190 nan 0.000 0.461 389 R N 0.542 121.037 120.500 -0.010 0.000 2.070 389 R HA -0.181 4.159 4.340 -0.001 0.000 0.233 389 R C 2.098 178.417 176.300 0.033 0.000 1.137 389 R CA 2.364 58.443 56.100 -0.035 0.000 0.945 389 R CB -0.507 29.736 30.300 -0.096 0.000 0.845 389 R HN 0.568 nan 8.270 nan 0.000 0.430 390 D N 0.314 120.732 120.400 0.030 0.000 2.117 390 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 390 D C 1.961 178.287 176.300 0.045 0.000 0.982 390 D CA 1.306 55.331 54.000 0.042 0.000 0.828 390 D CB -0.163 40.656 40.800 0.031 0.000 0.967 390 D HN 0.422 nan 8.370 nan 0.000 0.464 391 Q N -0.920 118.904 119.800 0.039 0.000 2.269 391 Q HA 0.077 4.417 4.340 -0.001 0.000 0.201 391 Q C 1.525 177.549 176.000 0.041 0.000 0.946 391 Q CA 0.447 56.273 55.803 0.038 0.000 0.877 391 Q CB 0.566 29.324 28.738 0.034 0.000 0.963 391 Q HN 0.164 nan 8.270 nan 0.000 0.472 392 L N -1.583 119.669 121.223 0.048 0.000 2.691 392 L HA 0.125 4.464 4.340 -0.001 0.000 0.185 392 L C 1.510 178.425 176.870 0.074 0.000 1.081 392 L CA 0.690 55.561 54.840 0.051 0.000 0.865 392 L CB -0.325 41.760 42.059 0.043 0.000 1.370 392 L HN 0.036 nan 8.230 nan 0.000 0.488 393 L N 0.519 121.795 121.223 0.088 0.000 1.990 393 L HA -0.244 4.095 4.340 -0.001 0.000 0.213 393 L C 2.097 179.109 176.870 0.236 0.000 1.072 393 L CA 1.869 56.804 54.840 0.159 0.000 0.755 393 L CB -1.073 41.042 42.059 0.094 0.000 0.889 393 L HN 0.342 nan 8.230 nan 0.000 0.432 394 D N 0.372 120.906 120.400 0.222 0.000 2.149 394 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 394 D C 2.175 178.540 176.300 0.109 0.000 0.990 394 D CA 1.269 55.386 54.000 0.195 0.000 0.839 394 D CB -0.118 40.771 40.800 0.148 0.000 0.948 394 D HN 0.354 nan 8.370 nan 0.000 0.460 395 K N 0.055 120.506 120.400 0.086 0.000 2.365 395 K HA -0.027 4.293 4.320 -0.001 0.000 0.199 395 K C 1.592 178.221 176.600 0.048 0.000 1.045 395 K CA 0.604 56.925 56.287 0.056 0.000 0.962 395 K CB 0.189 32.717 32.500 0.046 0.000 0.759 395 K HN 0.095 nan 8.250 nan 0.000 0.469 396 Q N 0.401 120.237 119.800 0.060 0.000 2.282 396 Q HA 0.109 4.449 4.340 -0.001 0.000 0.206 396 Q C 0.368 176.387 176.000 0.031 0.000 0.878 396 Q CA 0.147 55.974 55.803 0.040 0.000 0.944 396 Q CB 0.505 29.264 28.738 0.035 0.000 1.100 396 Q HN 0.241 nan 8.270 nan 0.000 0.509 397 R N 0.000 120.523 120.500 0.038 0.000 2.786 397 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 397 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 397 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535