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 2bi5_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKQVFNFNAG PSALPKPALE RAQKELLNFN DTQMSVMELS HRSQSYEEVH DATA SEQUENCE EQAQNLLREL LQIPNDYQIL FLQGGASLQF TMLPMNLLTK GTIGNYVLTG DATA SEQUENCE SWSEKALKEA KLLGETHIAA STKANSYQSI PDFSEFQLNE NDAYLHITSN DATA SEQUENCE NTIYGTQYQN FPEINHAPLI ADMSSDILSR PLKVNQFGMI YAGAQKNLGP DATA SEQUENCE SGVTVVIVKK DLLNTKVEQV PTMLQYATHI KSDSLYNTPP TFSIYMLRNV DATA SEQUENCE LDWIKDLGGA EAIAKQNEEK AKIIYDTIDE SNGFYVGHAE KGSRSLMNVT DATA SEQUENCE FNLRNEELNQ QFLAKAKEQG FVGLNGHRSV GGCRASIYNA VPIDACIALR DATA SEQUENCE ELMIQFKENA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.053 176.094 -0.068 0.000 1.182 1 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 2 K N 1.812 122.168 120.400 -0.073 0.000 2.156 2 K HA 0.288 4.607 4.320 -0.001 0.000 0.242 2 K C 0.085 176.585 176.600 -0.167 0.000 1.033 2 K CA 0.510 56.744 56.287 -0.088 0.000 0.878 2 K CB 0.542 33.002 32.500 -0.066 0.000 1.057 2 K HN 1.142 nan 8.250 nan 0.000 0.505 3 Q N 0.080 119.747 119.800 -0.221 0.000 2.327 3 Q HA 0.372 4.711 4.340 -0.001 0.000 0.254 3 Q C -0.825 174.772 176.000 -0.671 0.000 0.952 3 Q CA -0.831 54.681 55.803 -0.484 0.000 0.884 3 Q CB 1.154 29.584 28.738 -0.512 0.000 1.224 3 Q HN 0.300 nan 8.270 nan 0.000 0.422 4 V N 3.391 122.814 119.914 -0.818 0.000 2.531 4 V HA 0.455 4.574 4.120 -0.001 0.000 0.301 4 V C -1.191 174.373 176.094 -0.883 0.000 1.034 4 V CA -0.669 61.222 62.300 -0.681 0.000 0.865 4 V CB 1.130 32.752 31.823 -0.335 0.000 0.995 4 V HN 0.687 nan 8.190 nan 0.000 0.424 5 F N 3.129 122.905 119.950 -0.291 0.000 2.460 5 F HA 0.478 5.004 4.527 -0.001 0.000 0.341 5 F C 0.362 176.068 175.800 -0.156 0.000 1.130 5 F CA -0.642 57.184 58.000 -0.291 0.000 0.962 5 F CB 1.410 40.154 39.000 -0.427 0.000 1.171 5 F HN 0.387 nan 8.300 nan 0.000 0.436 6 N N 3.745 122.366 118.700 -0.132 0.000 2.645 6 N HA 0.210 4.949 4.740 -0.001 0.000 0.233 6 N C -0.664 174.739 175.510 -0.178 0.000 1.058 6 N CA -0.312 52.685 53.050 -0.087 0.000 0.942 6 N CB 0.010 38.440 38.487 -0.096 0.000 1.210 6 N HN 0.488 nan 8.380 nan 0.000 0.512 7 F N 0.909 120.939 119.950 0.133 0.000 2.730 7 F HA 0.300 4.827 4.527 -0.001 0.000 0.295 7 F C 0.771 176.634 175.800 0.106 0.000 1.143 7 F CA -0.718 57.352 58.000 0.117 0.000 1.367 7 F CB -0.068 39.017 39.000 0.141 0.000 0.970 7 F HN 0.229 nan 8.300 nan 0.000 0.514 8 N N 0.780 119.609 118.700 0.214 0.000 2.395 8 N HA 0.050 4.789 4.740 -0.001 0.000 0.246 8 N C 1.046 176.718 175.510 0.269 0.000 1.246 8 N CA 0.423 53.593 53.050 0.199 0.000 0.879 8 N CB 1.225 39.794 38.487 0.137 0.000 1.098 8 N HN 0.263 nan 8.380 nan 0.000 0.444 9 A N 0.812 123.789 122.820 0.261 0.000 2.238 9 A HA 0.388 4.707 4.320 -0.001 0.000 0.210 9 A C 0.753 178.548 177.584 0.351 0.000 1.179 9 A CA 0.734 52.986 52.037 0.359 0.000 0.827 9 A CB -0.181 18.982 19.000 0.272 0.000 0.856 9 A HN 0.727 nan 8.150 nan 0.000 0.488 10 G N 0.243 109.164 108.800 0.202 0.000 1.980 10 G HA2 0.377 4.336 3.960 -0.001 0.000 0.198 10 G HA3 0.377 4.336 3.960 -0.001 0.000 0.198 10 G C -3.059 171.876 174.900 0.060 0.000 1.587 10 G CA -0.787 44.359 45.100 0.077 0.000 0.975 10 G HN 0.089 nan 8.290 nan 0.000 0.682 11 P HA 0.529 nan 4.420 nan 0.000 0.271 11 P C 0.411 177.725 177.300 0.024 0.000 1.238 11 P CA 0.047 63.140 63.100 -0.012 0.000 0.794 11 P CB 0.855 32.547 31.700 -0.013 0.000 0.959 12 S N -1.490 114.208 115.700 -0.004 0.000 2.776 12 S HA 0.752 5.221 4.470 -0.001 0.000 0.292 12 S C -0.798 173.803 174.600 0.002 0.000 1.187 12 S CA -0.825 57.408 58.200 0.055 0.000 0.834 12 S CB 0.711 63.996 63.200 0.142 0.000 1.199 12 S HN 0.534 nan 8.310 nan 0.000 0.514 13 A N 0.260 123.088 122.820 0.014 0.000 2.531 13 A HA 0.514 4.833 4.320 -0.001 0.000 0.236 13 A C -0.542 176.977 177.584 -0.109 0.000 1.062 13 A CA 0.152 52.154 52.037 -0.058 0.000 0.760 13 A CB -0.744 18.210 19.000 -0.077 0.000 0.995 13 A HN 0.652 nan 8.150 nan 0.000 0.501 14 L N 3.067 124.194 121.223 -0.160 0.000 2.313 14 L HA 0.558 4.897 4.340 -0.001 0.000 0.268 14 L C -1.993 174.653 176.870 -0.373 0.000 1.010 14 L CA -1.703 52.991 54.840 -0.244 0.000 0.814 14 L CB 1.354 43.293 42.059 -0.200 0.000 1.304 14 L HN 0.473 nan 8.230 nan 0.000 0.441 15 P HA 0.139 nan 4.420 nan 0.000 0.276 15 P C 0.052 177.050 177.300 -0.504 0.000 1.243 15 P CA -0.432 62.144 63.100 -0.874 0.000 0.768 15 P CB 0.750 31.259 31.700 -1.986 0.000 0.856 16 K N 4.263 124.465 120.400 -0.329 0.000 2.077 16 K HA -0.163 4.156 4.320 -0.001 0.000 0.213 16 K C -0.820 175.691 176.600 -0.148 0.000 1.051 16 K CA 2.181 58.356 56.287 -0.185 0.000 0.929 16 K CB -2.076 30.355 32.500 -0.116 0.000 0.715 16 K HN 0.433 nan 8.250 nan 0.000 0.451 17 P HA -0.092 nan 4.420 nan 0.000 0.218 17 P C 1.035 178.294 177.300 -0.068 0.000 1.149 17 P CA 1.563 64.633 63.100 -0.051 0.000 0.817 17 P CB -0.058 31.668 31.700 0.042 0.000 0.785 18 A N -0.712 122.017 122.820 -0.152 0.000 1.930 18 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 18 A C 2.189 179.711 177.584 -0.104 0.000 1.175 18 A CA 1.255 53.207 52.037 -0.141 0.000 0.627 18 A CB -1.550 17.326 19.000 -0.207 0.000 0.815 18 A HN 0.130 nan 8.150 nan 0.000 0.443 19 L N -0.915 120.248 121.223 -0.100 0.000 2.109 19 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 19 L C 2.542 179.418 176.870 0.009 0.000 1.086 19 L CA 1.294 56.112 54.840 -0.036 0.000 0.760 19 L CB -0.394 41.633 42.059 -0.053 0.000 0.910 19 L HN 0.454 nan 8.230 nan 0.000 0.437 20 E N -0.329 119.866 120.200 -0.007 0.000 2.106 20 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 20 E C 2.216 178.846 176.600 0.050 0.000 0.984 20 E CA 0.739 57.149 56.400 0.018 0.000 0.806 20 E CB -0.027 29.676 29.700 0.006 0.000 0.750 20 E HN 0.300 nan 8.360 nan 0.000 0.458 21 R N 0.899 121.429 120.500 0.049 0.000 2.073 21 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 21 R C 2.284 178.684 176.300 0.167 0.000 1.134 21 R CA 1.403 57.558 56.100 0.091 0.000 0.952 21 R CB -0.253 30.084 30.300 0.062 0.000 0.850 21 R HN 0.140 nan 8.270 nan 0.000 0.433 22 A N 0.875 123.801 122.820 0.176 0.000 1.908 22 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 22 A C 2.124 179.855 177.584 0.245 0.000 1.181 22 A CA 1.705 53.941 52.037 0.331 0.000 0.627 22 A CB -0.690 18.525 19.000 0.358 0.000 0.818 22 A HN 0.629 nan 8.150 nan 0.000 0.445 23 Q N -0.297 119.596 119.800 0.154 0.000 2.084 23 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 23 Q C 2.162 178.218 176.000 0.094 0.000 0.978 23 Q CA 2.002 57.868 55.803 0.104 0.000 0.844 23 Q CB -0.182 28.594 28.738 0.063 0.000 0.898 23 Q HN 0.692 nan 8.270 nan 0.000 0.426 24 K N 0.474 120.932 120.400 0.097 0.000 2.097 24 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 24 K C 1.212 177.873 176.600 0.101 0.000 1.049 24 K CA 1.700 58.037 56.287 0.084 0.000 0.933 24 K CB 0.028 32.574 32.500 0.077 0.000 0.717 24 K HN 0.400 nan 8.250 nan 0.000 0.442 25 E N 0.501 120.792 120.200 0.152 0.000 2.496 25 E HA -0.012 4.337 4.350 -0.001 0.000 0.200 25 E C 1.352 178.046 176.600 0.157 0.000 1.016 25 E CA -0.169 56.335 56.400 0.173 0.000 0.962 25 E CB 0.180 30.041 29.700 0.267 0.000 1.071 25 E HN 0.155 nan 8.360 nan 0.000 0.457 26 L N 0.527 121.816 121.223 0.110 0.000 2.141 26 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 26 L C 1.869 178.752 176.870 0.023 0.000 1.094 26 L CA 1.532 56.409 54.840 0.061 0.000 0.763 26 L CB 0.012 42.092 42.059 0.035 0.000 0.908 26 L HN 0.318 nan 8.230 nan 0.000 0.437 27 L N -1.556 119.689 121.223 0.036 0.000 2.463 27 L HA 0.166 4.506 4.340 -0.001 0.000 0.219 27 L C 0.238 177.136 176.870 0.046 0.000 1.088 27 L CA 0.095 54.948 54.840 0.022 0.000 0.849 27 L CB -0.128 41.939 42.059 0.013 0.000 1.012 27 L HN 0.296 nan 8.230 nan 0.000 0.468 28 N N 0.170 118.916 118.700 0.076 0.000 2.640 28 N HA 0.140 4.879 4.740 -0.001 0.000 0.262 28 N C -1.528 174.056 175.510 0.124 0.000 1.174 28 N CA -0.426 52.672 53.050 0.080 0.000 0.791 28 N CB 0.717 39.230 38.487 0.042 0.000 1.279 28 N HN -0.051 nan 8.380 nan 0.000 0.535 29 F N 3.839 123.788 119.950 -0.002 0.000 2.411 29 F HA 0.426 4.952 4.527 -0.001 0.000 0.350 29 F C 1.230 177.044 175.800 0.023 0.000 1.114 29 F CA -0.291 57.712 58.000 0.005 0.000 1.135 29 F CB 0.440 39.417 39.000 -0.037 0.000 1.120 29 F HN 0.731 nan 8.300 nan 0.000 0.495 30 N N 4.819 123.069 118.700 -0.750 0.000 2.721 30 N HA -0.262 4.477 4.740 -0.001 0.000 0.249 30 N C -0.396 174.962 175.510 -0.253 0.000 1.072 30 N CA 0.910 53.591 53.050 -0.616 0.000 0.710 30 N CB -0.779 37.169 38.487 -0.898 0.000 0.993 30 N HN 0.949 nan 8.380 nan 0.000 0.547 31 D N -2.205 118.107 120.400 -0.147 0.000 3.039 31 D HA -0.208 4.431 4.640 -0.001 0.000 0.222 31 D C 1.192 177.470 176.300 -0.038 0.000 1.179 31 D CA 1.628 55.588 54.000 -0.068 0.000 0.880 31 D CB -1.568 39.194 40.800 -0.063 0.000 1.115 31 D HN 0.785 nan 8.370 nan 0.000 0.416 32 T N -3.109 111.431 114.554 -0.024 0.000 3.113 32 T HA -0.074 4.275 4.350 -0.001 0.000 0.256 32 T C 1.083 175.798 174.700 0.024 0.000 1.131 32 T CA 0.772 62.879 62.100 0.013 0.000 1.074 32 T CB 0.371 69.271 68.868 0.055 0.000 0.944 32 T HN 0.082 nan 8.240 nan 0.000 0.516 33 Q N -0.621 119.194 119.800 0.024 0.000 2.460 33 Q HA -0.143 4.196 4.340 -0.001 0.000 0.248 33 Q C -0.286 175.733 176.000 0.033 0.000 0.847 33 Q CA 1.075 56.892 55.803 0.024 0.000 1.214 33 Q CB -2.776 25.970 28.738 0.013 0.000 1.523 33 Q HN 0.677 nan 8.270 nan 0.000 0.602 34 M N -0.609 119.024 119.600 0.056 0.000 2.591 34 M HA 0.455 4.934 4.480 -0.001 0.000 0.306 34 M C 0.308 176.657 176.300 0.080 0.000 1.190 34 M CA -0.609 54.723 55.300 0.053 0.000 0.889 34 M CB 2.340 34.971 32.600 0.052 0.000 1.728 34 M HN 0.044 nan 8.290 nan 0.000 0.458 35 S N 0.349 116.067 115.700 0.030 0.000 2.573 35 S HA 0.083 4.552 4.470 -0.001 0.000 0.277 35 S C 0.947 175.528 174.600 -0.032 0.000 1.346 35 S CA -0.385 57.812 58.200 -0.004 0.000 1.034 35 S CB 0.999 64.158 63.200 -0.068 0.000 0.879 35 S HN 0.631 nan 8.310 nan 0.000 0.528 36 V N 5.723 125.524 119.914 -0.189 0.000 2.594 36 V HA -0.115 4.004 4.120 -0.001 0.000 0.253 36 V C 1.978 177.981 176.094 -0.152 0.000 1.069 36 V CA 2.090 64.185 62.300 -0.341 0.000 1.082 36 V CB -0.527 30.688 31.823 -1.013 0.000 0.680 36 V HN 0.972 nan 8.190 nan 0.000 0.469 37 M N -0.752 118.780 119.600 -0.114 0.000 2.549 37 M HA -0.094 4.385 4.480 -0.001 0.000 0.260 37 M C 1.537 177.785 176.300 -0.085 0.000 1.076 37 M CA 1.502 56.744 55.300 -0.097 0.000 1.090 37 M CB -0.066 32.426 32.600 -0.180 0.000 1.418 37 M HN 0.415 nan 8.290 nan 0.000 0.486 38 E N -0.365 119.798 120.200 -0.061 0.000 2.498 38 E HA 0.224 4.573 4.350 -0.001 0.000 0.203 38 E C -0.189 176.402 176.600 -0.014 0.000 1.013 38 E CA -0.185 56.193 56.400 -0.038 0.000 0.927 38 E CB 0.605 30.290 29.700 -0.026 0.000 1.012 38 E HN 0.410 nan 8.360 nan 0.000 0.482 39 L N 0.790 122.008 121.223 -0.007 0.000 2.399 39 L HA 0.242 4.581 4.340 -0.001 0.000 0.265 39 L C 0.638 177.510 176.870 0.004 0.000 1.089 39 L CA -0.612 54.243 54.840 0.027 0.000 0.802 39 L CB 1.323 43.437 42.059 0.091 0.000 1.180 39 L HN -0.067 nan 8.230 nan 0.000 0.454 40 S N 0.118 115.828 115.700 0.016 0.000 2.562 40 S HA 0.013 4.483 4.470 -0.001 0.000 0.281 40 S C 1.195 175.788 174.600 -0.013 0.000 1.333 40 S CA -0.610 57.584 58.200 -0.010 0.000 1.052 40 S CB 0.341 63.502 63.200 -0.066 0.000 0.884 40 S HN 0.723 nan 8.310 nan 0.000 0.506 41 H N 4.453 123.443 119.070 -0.134 0.000 2.563 41 H HA 0.209 4.765 4.556 -0.002 0.000 0.272 41 H C 0.907 176.306 175.328 0.118 0.000 1.005 41 H CA 0.102 56.065 56.048 -0.142 0.000 1.171 41 H CB -0.109 29.485 29.762 -0.279 0.000 1.351 41 H HN 0.446 nan 8.280 nan 0.000 0.602 42 R N 1.359 121.688 120.500 -0.285 0.000 2.312 42 R HA 0.074 4.413 4.340 -0.001 0.000 0.205 42 R C 0.807 177.090 176.300 -0.028 0.000 0.904 42 R CA 0.390 56.388 56.100 -0.169 0.000 1.052 42 R CB -0.020 30.121 30.300 -0.265 0.000 1.014 42 R HN 0.419 nan 8.270 nan 0.000 0.503 43 S N 0.307 116.026 115.700 0.032 0.000 2.579 43 S HA -0.035 4.434 4.470 -0.001 0.000 0.275 43 S C 1.237 175.904 174.600 0.112 0.000 1.345 43 S CA -0.368 57.877 58.200 0.074 0.000 1.031 43 S CB 1.653 64.916 63.200 0.104 0.000 0.892 43 S HN 0.352 nan 8.310 nan 0.000 0.529 44 Q N 2.065 121.914 119.800 0.083 0.000 2.167 44 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 44 Q C 1.800 177.868 176.000 0.114 0.000 0.970 44 Q CA 1.699 57.549 55.803 0.079 0.000 0.855 44 Q CB -0.445 28.323 28.738 0.050 0.000 0.911 44 Q HN 0.770 nan 8.270 nan 0.000 0.438 45 S N -0.158 115.633 115.700 0.153 0.000 2.368 45 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 45 S C 1.461 176.256 174.600 0.325 0.000 1.030 45 S CA 1.179 59.520 58.200 0.235 0.000 0.999 45 S CB -0.476 62.893 63.200 0.283 0.000 0.844 45 S HN 0.597 nan 8.310 nan 0.000 0.459 46 Y N 2.394 122.810 120.300 0.194 0.000 2.200 46 Y HA -0.067 4.481 4.550 -0.002 0.000 0.290 46 Y C 2.187 178.192 175.900 0.175 0.000 1.137 46 Y CA 1.468 59.667 58.100 0.166 0.000 1.163 46 Y CB -0.344 38.184 38.460 0.114 0.000 0.988 46 Y HN 0.262 nan 8.280 nan 0.000 0.518 47 E N 0.024 120.244 120.200 0.034 0.000 2.153 47 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 47 E C 2.033 178.623 176.600 -0.017 0.000 0.988 47 E CA 1.306 57.687 56.400 -0.032 0.000 0.811 47 E CB -0.203 29.527 29.700 0.051 0.000 0.746 47 E HN 0.642 nan 8.360 nan 0.000 0.466 48 E N 0.661 120.875 120.200 0.023 0.000 2.085 48 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 48 E C 2.144 178.761 176.600 0.028 0.000 0.994 48 E CA 1.189 57.617 56.400 0.047 0.000 0.801 48 E CB 0.172 29.921 29.700 0.082 0.000 0.743 48 E HN 0.015 nan 8.360 nan 0.000 0.453 49 V N 0.062 119.966 119.914 -0.016 0.000 2.307 49 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 49 V C 2.225 178.258 176.094 -0.102 0.000 1.045 49 V CA 2.329 64.609 62.300 -0.033 0.000 1.024 49 V CB -0.666 31.136 31.823 -0.035 0.000 0.651 49 V HN 0.443 nan 8.190 nan 0.000 0.449 50 H N 0.447 119.295 119.070 -0.369 0.000 2.321 50 H HA -0.215 4.340 4.556 -0.002 0.000 0.300 50 H C 2.253 177.621 175.328 0.067 0.000 1.087 50 H CA 2.280 58.226 56.048 -0.170 0.000 1.319 50 H CB 0.030 29.637 29.762 -0.259 0.000 1.379 50 H HN 0.425 nan 8.280 nan 0.000 0.501 51 E N 0.356 120.621 120.200 0.109 0.000 2.072 51 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 51 E C 2.471 179.088 176.600 0.028 0.000 0.985 51 E CA 1.590 58.031 56.400 0.067 0.000 0.801 51 E CB -0.262 29.494 29.700 0.093 0.000 0.750 51 E HN 0.684 nan 8.360 nan 0.000 0.452 52 Q N -0.501 119.315 119.800 0.026 0.000 2.124 52 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 52 Q C 2.031 178.043 176.000 0.019 0.000 0.977 52 Q CA 1.748 57.563 55.803 0.020 0.000 0.850 52 Q CB -0.334 28.417 28.738 0.022 0.000 0.901 52 Q HN 0.368 nan 8.270 nan 0.000 0.429 53 A N 0.342 123.175 122.820 0.022 0.000 1.902 53 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 53 A C 1.943 179.626 177.584 0.165 0.000 1.181 53 A CA 1.671 53.737 52.037 0.049 0.000 0.623 53 A CB -0.560 18.402 19.000 -0.063 0.000 0.818 53 A HN 0.533 nan 8.150 nan 0.000 0.443 54 Q N -0.476 119.416 119.800 0.153 0.000 2.050 54 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 54 Q C 1.866 177.868 176.000 0.003 0.000 0.980 54 Q CA 1.564 57.379 55.803 0.020 0.000 0.840 54 Q CB -0.183 28.476 28.738 -0.132 0.000 0.898 54 Q HN 0.635 nan 8.270 nan 0.000 0.424 55 N N 0.372 119.076 118.700 0.006 0.000 2.188 55 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 55 N C 1.751 177.262 175.510 0.000 0.000 1.018 55 N CA 0.865 53.915 53.050 0.001 0.000 0.858 55 N CB -0.162 38.328 38.487 0.005 0.000 0.989 55 N HN 0.191 nan 8.380 nan 0.000 0.426 56 L N 0.473 121.700 121.223 0.007 0.000 2.017 56 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 56 L C 2.252 179.121 176.870 -0.002 0.000 1.073 56 L CA 0.784 55.623 54.840 -0.000 0.000 0.745 56 L CB -0.393 41.666 42.059 -0.001 0.000 0.894 56 L HN 0.123 nan 8.230 nan 0.000 0.432 57 L N -0.670 120.560 121.223 0.012 0.000 2.012 57 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 57 L C 2.864 179.720 176.870 -0.023 0.000 1.073 57 L CA 1.334 56.176 54.840 0.002 0.000 0.748 57 L CB -0.378 41.698 42.059 0.029 0.000 0.891 57 L HN 0.213 nan 8.230 nan 0.000 0.431 58 R N -0.119 120.366 120.500 -0.025 0.000 2.096 58 R HA -0.258 4.081 4.340 -0.001 0.000 0.240 58 R C 2.298 178.580 176.300 -0.030 0.000 1.139 58 R CA 2.164 58.244 56.100 -0.033 0.000 0.952 58 R CB -0.203 30.083 30.300 -0.023 0.000 0.854 58 R HN 0.412 nan 8.270 nan 0.000 0.436 59 E N 0.177 120.363 120.200 -0.022 0.000 2.072 59 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 59 E C 2.052 178.636 176.600 -0.027 0.000 0.985 59 E CA 0.989 57.376 56.400 -0.021 0.000 0.801 59 E CB -0.034 29.656 29.700 -0.017 0.000 0.750 59 E HN 0.376 nan 8.360 nan 0.000 0.452 60 L N 0.430 121.636 121.223 -0.028 0.000 2.056 60 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 60 L C 2.317 179.167 176.870 -0.033 0.000 1.078 60 L CA 0.817 55.638 54.840 -0.032 0.000 0.749 60 L CB -0.066 41.975 42.059 -0.030 0.000 0.901 60 L HN 0.243 nan 8.230 nan 0.000 0.433 61 L N -0.971 120.227 121.223 -0.041 0.000 2.607 61 L HA 0.087 4.426 4.340 -0.001 0.000 0.228 61 L C 0.225 177.061 176.870 -0.056 0.000 1.123 61 L CA -0.029 54.781 54.840 -0.050 0.000 0.890 61 L CB 0.068 42.082 42.059 -0.075 0.000 1.103 61 L HN 0.296 nan 8.230 nan 0.000 0.468 62 Q N 0.945 120.717 119.800 -0.048 0.000 2.453 62 Q HA -0.191 4.149 4.340 -0.001 0.000 0.330 62 Q C -0.340 175.615 176.000 -0.074 0.000 1.417 62 Q CA 0.433 56.209 55.803 -0.046 0.000 0.902 62 Q CB -1.624 27.095 28.738 -0.031 0.000 1.154 62 Q HN 0.462 nan 8.270 nan 0.000 0.395 63 I N 1.283 121.800 120.570 -0.089 0.000 2.496 63 I HA 0.165 4.334 4.170 -0.001 0.000 0.285 63 I C -1.621 174.450 176.117 -0.077 0.000 1.080 63 I CA -1.997 59.215 61.300 -0.146 0.000 1.404 63 I CB 0.406 38.327 38.000 -0.133 0.000 1.403 63 I HN 0.027 nan 8.210 nan 0.000 0.539 64 P HA 0.066 nan 4.420 nan 0.000 0.269 64 P C 0.021 177.413 177.300 0.154 0.000 1.215 64 P CA -0.213 62.935 63.100 0.079 0.000 0.780 64 P CB 0.431 32.240 31.700 0.182 0.000 0.898 65 N N 1.288 120.050 118.700 0.103 0.000 2.519 65 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 65 N C 0.665 176.223 175.510 0.080 0.000 1.062 65 N CA 1.003 54.099 53.050 0.075 0.000 0.910 65 N CB -0.497 38.016 38.487 0.043 0.000 0.958 65 N HN 0.559 nan 8.380 nan 0.000 0.445 66 D N -1.328 119.142 120.400 0.116 0.000 2.342 66 D HA -0.054 4.585 4.640 -0.001 0.000 0.221 66 D C -0.343 175.896 176.300 -0.102 0.000 1.101 66 D CA -0.233 53.765 54.000 -0.003 0.000 0.837 66 D CB -0.438 40.330 40.800 -0.053 0.000 0.938 66 D HN 0.104 nan 8.370 nan 0.000 0.508 67 Y N 0.666 120.949 120.300 -0.028 0.000 2.446 67 Y HA 0.430 4.979 4.550 -0.002 0.000 0.338 67 Y C 0.471 176.341 175.900 -0.051 0.000 1.055 67 Y CA -0.997 57.079 58.100 -0.041 0.000 1.101 67 Y CB 1.695 40.130 38.460 -0.042 0.000 1.221 67 Y HN -0.183 nan 8.280 nan 0.000 0.460 68 Q N 2.153 121.997 119.800 0.072 0.000 2.345 68 Q HA 0.644 4.984 4.340 -0.001 0.000 0.268 68 Q C -1.571 174.410 176.000 -0.032 0.000 1.054 68 Q CA -0.735 55.072 55.803 0.006 0.000 0.835 68 Q CB 1.456 30.183 28.738 -0.017 0.000 1.339 68 Q HN 0.712 nan 8.270 nan 0.000 0.447 69 I N 4.476 124.973 120.570 -0.123 0.000 2.312 69 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 69 I C -0.676 175.201 176.117 -0.400 0.000 1.008 69 I CA -0.487 60.667 61.300 -0.243 0.000 1.226 69 I CB 0.860 38.680 38.000 -0.300 0.000 1.371 69 I HN 0.452 nan 8.210 nan 0.000 0.468 70 L N 6.329 127.376 121.223 -0.294 0.000 2.334 70 L HA 0.548 4.887 4.340 -0.001 0.000 0.275 70 L C -0.893 175.828 176.870 -0.249 0.000 1.036 70 L CA -0.520 54.175 54.840 -0.241 0.000 0.807 70 L CB 1.324 43.372 42.059 -0.019 0.000 1.231 70 L HN 0.437 nan 8.230 nan 0.000 0.438 71 F N 3.452 123.417 119.950 0.025 0.000 2.382 71 F HA 0.535 5.062 4.527 -0.001 0.000 0.361 71 F C -0.167 175.623 175.800 -0.015 0.000 1.109 71 F CA -0.670 57.335 58.000 0.008 0.000 1.031 71 F CB 1.253 40.275 39.000 0.036 0.000 1.234 71 F HN 0.154 nan 8.300 nan 0.000 0.445 72 L N 2.920 124.210 121.223 0.111 0.000 2.319 72 L HA 0.499 4.838 4.340 -0.001 0.000 0.267 72 L C -0.353 176.495 176.870 -0.037 0.000 1.011 72 L CA -1.055 53.754 54.840 -0.052 0.000 0.818 72 L CB 2.280 44.249 42.059 -0.151 0.000 1.316 72 L HN 0.556 nan 8.230 nan 0.000 0.432 73 Q N -0.156 119.602 119.800 -0.069 0.000 2.199 73 Q HA 0.518 4.857 4.340 -0.001 0.000 0.232 73 Q C 0.623 176.578 176.000 -0.075 0.000 0.969 73 Q CA 0.232 56.003 55.803 -0.053 0.000 0.925 73 Q CB 1.403 30.118 28.738 -0.038 0.000 1.198 73 Q HN 0.909 nan 8.270 nan 0.000 0.494 74 G N -0.689 108.071 108.800 -0.067 0.000 2.231 74 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.206 74 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.206 74 G C 0.411 175.249 174.900 -0.104 0.000 0.996 74 G CA -0.157 44.896 45.100 -0.079 0.000 0.645 74 G HN 1.288 nan 8.290 nan 0.000 0.498 75 G N -0.762 107.973 108.800 -0.107 0.000 2.829 75 G HA2 0.324 4.283 3.960 -0.001 0.000 0.628 75 G HA3 0.324 4.283 3.960 -0.001 0.000 0.628 75 G C 1.108 175.885 174.900 -0.205 0.000 1.412 75 G CA 0.963 45.979 45.100 -0.140 0.000 0.864 75 G HN 1.867 nan 8.290 nan 0.000 0.544 76 A N -0.278 122.389 122.820 -0.255 0.000 1.972 76 A HA 0.156 4.475 4.320 -0.001 0.000 0.219 76 A C 2.777 179.897 177.584 -0.773 0.000 1.169 76 A CA 2.819 54.657 52.037 -0.330 0.000 0.635 76 A CB -0.654 18.187 19.000 -0.265 0.000 0.810 76 A HN 1.605 nan 8.150 nan 0.000 0.446 77 S N -0.515 114.765 115.700 -0.700 0.000 2.383 77 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 77 S C 1.800 176.168 174.600 -0.387 0.000 1.030 77 S CA 1.511 59.293 58.200 -0.696 0.000 1.002 77 S CB -0.379 62.708 63.200 -0.189 0.000 0.829 77 S HN 0.506 nan 8.310 nan 0.000 0.467 78 L N 1.786 122.850 121.223 -0.263 0.000 2.141 78 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 78 L C 2.135 178.891 176.870 -0.190 0.000 1.094 78 L CA 1.603 56.344 54.840 -0.164 0.000 0.763 78 L CB -0.654 41.323 42.059 -0.137 0.000 0.908 78 L HN 0.129 nan 8.230 nan 0.000 0.437 79 Q N -0.767 118.840 119.800 -0.322 0.000 2.224 79 Q HA -0.138 4.201 4.340 -0.001 0.000 0.203 79 Q C 2.281 178.161 176.000 -0.199 0.000 0.970 79 Q CA 1.566 57.131 55.803 -0.396 0.000 0.865 79 Q CB -0.476 27.727 28.738 -0.891 0.000 0.922 79 Q HN 0.610 nan 8.270 nan 0.000 0.445 80 F N -0.114 119.749 119.950 -0.144 0.000 2.192 80 F HA -0.240 4.287 4.527 -0.001 0.000 0.301 80 F C 2.490 178.277 175.800 -0.020 0.000 1.079 80 F CA 1.133 59.116 58.000 -0.029 0.000 1.303 80 F CB -0.020 39.011 39.000 0.053 0.000 1.024 80 F HN 0.140 nan 8.300 nan 0.000 0.494 81 T N -0.746 113.895 114.554 0.144 0.000 3.039 81 T HA 0.021 4.370 4.350 -0.001 0.000 0.250 81 T C 1.834 176.557 174.700 0.038 0.000 1.052 81 T CA 0.255 62.407 62.100 0.087 0.000 1.125 81 T CB -0.022 68.885 68.868 0.064 0.000 0.908 81 T HN 0.088 nan 8.240 nan 0.000 0.473 82 M N 0.705 120.291 119.600 -0.024 0.000 2.213 82 M HA -0.001 4.478 4.480 -0.001 0.000 0.263 82 M C 2.087 178.423 176.300 0.061 0.000 1.062 82 M CA 1.287 56.538 55.300 -0.082 0.000 1.105 82 M CB -0.307 32.144 32.600 -0.248 0.000 1.385 82 M HN 0.324 nan 8.290 nan 0.000 0.417 83 L N 1.611 122.894 121.223 0.101 0.000 1.988 83 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 83 L C -0.852 176.075 176.870 0.096 0.000 1.071 83 L CA 2.037 56.941 54.840 0.105 0.000 0.744 83 L CB -1.831 40.179 42.059 -0.081 0.000 0.893 83 L HN 0.036 nan 8.230 nan 0.000 0.433 84 P HA -0.204 nan 4.420 nan 0.000 0.219 84 P C 2.014 179.418 177.300 0.173 0.000 1.150 84 P CA 1.684 64.936 63.100 0.253 0.000 0.814 84 P CB -0.248 31.622 31.700 0.282 0.000 0.787 85 M N -0.634 119.034 119.600 0.113 0.000 2.202 85 M HA -0.127 4.352 4.480 -0.001 0.000 0.262 85 M C 1.687 178.038 176.300 0.085 0.000 1.063 85 M CA 1.677 57.021 55.300 0.074 0.000 1.097 85 M CB -0.275 32.339 32.600 0.022 0.000 1.382 85 M HN -0.077 nan 8.290 nan 0.000 0.413 86 N N -0.762 118.017 118.700 0.131 0.000 2.402 86 N HA 0.061 4.800 4.740 -0.001 0.000 0.174 86 N C 1.400 176.996 175.510 0.143 0.000 1.027 86 N CA 0.900 54.041 53.050 0.152 0.000 0.891 86 N CB 0.497 39.165 38.487 0.302 0.000 1.016 86 N HN 0.382 nan 8.380 nan 0.000 0.439 87 L N 0.339 121.666 121.223 0.173 0.000 2.672 87 L HA 0.214 4.553 4.340 -0.001 0.000 0.236 87 L C 0.111 177.113 176.870 0.220 0.000 1.092 87 L CA -0.054 54.899 54.840 0.189 0.000 0.887 87 L CB 0.525 42.717 42.059 0.223 0.000 1.168 87 L HN 0.014 nan 8.230 nan 0.000 0.502 88 L N 2.433 123.805 121.223 0.248 0.000 2.395 88 L HA 0.177 4.516 4.340 -0.001 0.000 0.268 88 L C 0.656 177.586 176.870 0.100 0.000 1.223 88 L CA 0.151 55.100 54.840 0.181 0.000 1.093 88 L CB -0.308 41.880 42.059 0.216 0.000 1.349 88 L HN 0.075 nan 8.230 nan 0.000 0.427 89 T N 0.371 114.967 114.554 0.070 0.000 2.881 89 T HA 0.657 5.006 4.350 -0.001 0.000 0.278 89 T C 0.502 175.220 174.700 0.030 0.000 0.982 89 T CA -0.398 61.730 62.100 0.047 0.000 0.989 89 T CB 0.591 69.482 68.868 0.038 0.000 1.058 89 T HN 0.659 nan 8.240 nan 0.000 0.529 90 K N -0.279 120.136 120.400 0.025 0.000 2.524 90 K HA 0.451 4.770 4.320 -0.001 0.000 0.279 90 K C 1.527 178.134 176.600 0.011 0.000 0.993 90 K CA 0.157 56.455 56.287 0.018 0.000 1.030 90 K CB -1.439 31.070 32.500 0.016 0.000 0.891 90 K HN 2.195 nan 8.250 nan 0.000 0.488 91 G N 0.603 109.408 108.800 0.008 0.000 2.176 91 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 91 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 91 G C 0.564 175.461 174.900 -0.005 0.000 0.979 91 G CA 1.502 46.604 45.100 0.002 0.000 0.641 91 G HN 2.011 nan 8.290 nan 0.000 0.530 92 T N -1.478 113.072 114.554 -0.007 0.000 2.949 92 T HA 0.806 5.155 4.350 -0.001 0.000 0.287 92 T C -0.152 174.524 174.700 -0.041 0.000 1.034 92 T CA -0.861 61.222 62.100 -0.028 0.000 1.018 92 T CB 2.589 71.440 68.868 -0.029 0.000 1.135 92 T HN 0.589 nan 8.240 nan 0.000 0.532 93 I N 0.557 121.075 120.570 -0.086 0.000 2.498 93 I HA 0.519 4.688 4.170 -0.001 0.000 0.290 93 I C 0.579 176.552 176.117 -0.242 0.000 1.032 93 I CA -1.209 60.036 61.300 -0.091 0.000 1.073 93 I CB 2.175 40.143 38.000 -0.053 0.000 1.251 93 I HN 0.965 nan 8.210 nan 0.000 0.426 94 G N 3.797 112.491 108.800 -0.176 0.000 2.457 94 G HA2 0.183 4.142 3.960 -0.001 0.000 0.316 94 G HA3 0.183 4.142 3.960 -0.001 0.000 0.316 94 G C -0.492 174.379 174.900 -0.047 0.000 1.030 94 G CA -0.248 44.632 45.100 -0.367 0.000 1.073 94 G HN 0.511 nan 8.290 nan 0.000 0.430 95 N N 1.513 120.051 118.700 -0.270 0.000 2.422 95 N HA 0.396 5.135 4.740 -0.001 0.000 0.266 95 N C -1.355 174.089 175.510 -0.110 0.000 1.007 95 N CA -0.432 52.619 53.050 0.002 0.000 0.941 95 N CB 0.756 39.265 38.487 0.035 0.000 1.115 95 N HN 0.373 nan 8.380 nan 0.000 0.492 96 Y N 1.137 121.484 120.300 0.079 0.000 2.393 96 Y HA 0.426 4.975 4.550 -0.002 0.000 0.341 96 Y C -0.029 175.882 175.900 0.018 0.000 0.988 96 Y CA -0.881 57.281 58.100 0.104 0.000 1.078 96 Y CB 1.645 40.151 38.460 0.076 0.000 1.203 96 Y HN 0.109 nan 8.280 nan 0.000 0.453 97 V N 5.275 125.271 119.914 0.136 0.000 2.350 97 V HA 0.287 4.407 4.120 -0.001 0.000 0.276 97 V C -0.229 175.985 176.094 0.199 0.000 1.028 97 V CA -0.810 61.520 62.300 0.050 0.000 0.860 97 V CB 0.869 32.641 31.823 -0.085 0.000 0.990 97 V HN 0.558 nan 8.190 nan 0.000 0.453 98 L N 5.545 126.880 121.223 0.187 0.000 2.261 98 L HA 0.418 4.757 4.340 -0.001 0.000 0.289 98 L C 0.948 177.957 176.870 0.232 0.000 1.059 98 L CA -0.027 54.935 54.840 0.203 0.000 0.816 98 L CB 1.108 43.314 42.059 0.244 0.000 1.191 98 L HN 0.857 nan 8.230 nan 0.000 0.431 99 T N -1.736 112.837 114.554 0.031 0.000 3.209 99 T HA 0.519 4.869 4.350 -0.001 0.000 0.295 99 T C 0.395 174.749 174.700 -0.576 0.000 0.977 99 T CA 0.075 62.154 62.100 -0.036 0.000 0.922 99 T CB 0.841 69.811 68.868 0.169 0.000 1.152 99 T HN 0.737 nan 8.240 nan 0.000 0.527 100 G N 0.405 108.546 108.800 -1.100 0.000 2.341 100 G HA2 0.398 4.357 3.960 -0.001 0.000 0.299 100 G HA3 0.398 4.357 3.960 -0.001 0.000 0.299 100 G C 0.328 174.846 174.900 -0.637 0.000 1.274 100 G CA 0.139 44.509 45.100 -1.217 0.000 0.853 100 G HN -0.069 nan 8.290 nan 0.000 0.493 101 S N -1.328 114.263 115.700 -0.183 0.000 2.368 101 S HA -0.065 4.404 4.470 -0.001 0.000 0.224 101 S C 1.853 176.315 174.600 -0.229 0.000 1.029 101 S CA 2.214 60.309 58.200 -0.174 0.000 0.988 101 S CB -0.394 62.653 63.200 -0.255 0.000 0.838 101 S HN 0.518 nan 8.310 nan 0.000 0.462 102 W N 1.692 123.000 121.300 0.013 0.000 2.363 102 W HA -0.047 4.613 4.660 -0.001 0.000 0.296 102 W C 2.806 179.289 176.519 -0.060 0.000 1.212 102 W CA 0.729 58.108 57.345 0.058 0.000 1.260 102 W CB -0.476 29.094 29.460 0.184 0.000 1.131 102 W HN 0.254 nan 8.180 nan 0.000 0.530 103 S N 0.363 116.154 115.700 0.152 0.000 2.368 103 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 103 S C 1.391 175.951 174.600 -0.067 0.000 1.030 103 S CA 1.589 59.848 58.200 0.098 0.000 0.999 103 S CB -0.510 62.759 63.200 0.115 0.000 0.844 103 S HN 0.395 nan 8.310 nan 0.000 0.459 104 E N 1.176 121.322 120.200 -0.089 0.000 2.110 104 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 104 E C 2.076 178.556 176.600 -0.200 0.000 0.988 104 E CA 0.759 57.089 56.400 -0.118 0.000 0.804 104 E CB -0.061 29.610 29.700 -0.049 0.000 0.745 104 E HN 0.346 nan 8.360 nan 0.000 0.458 105 K N 0.531 120.810 120.400 -0.202 0.000 2.097 105 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 105 K C 2.196 178.465 176.600 -0.552 0.000 1.049 105 K CA 0.996 57.149 56.287 -0.222 0.000 0.933 105 K CB -0.226 32.302 32.500 0.047 0.000 0.717 105 K HN 0.072 nan 8.250 nan 0.000 0.442 106 A N 1.815 124.042 122.820 -0.990 0.000 1.877 106 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 106 A C 2.217 179.392 177.584 -0.682 0.000 1.186 106 A CA 1.338 52.756 52.037 -1.032 0.000 0.620 106 A CB -0.624 17.889 19.000 -0.811 0.000 0.822 106 A HN 0.243 nan 8.150 nan 0.000 0.443 107 L N 0.300 121.038 121.223 -0.809 0.000 2.012 107 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 107 L C 2.345 178.913 176.870 -0.503 0.000 1.073 107 L CA 2.847 57.071 54.840 -1.028 0.000 0.748 107 L CB -0.639 41.011 42.059 -0.683 0.000 0.891 107 L HN 0.500 nan 8.230 nan 0.000 0.431 108 K N -0.769 119.443 120.400 -0.314 0.000 2.044 108 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 108 K C 1.883 178.418 176.600 -0.109 0.000 1.049 108 K CA 1.877 58.068 56.287 -0.161 0.000 0.927 108 K CB -0.177 32.261 32.500 -0.103 0.000 0.713 108 K HN 0.413 nan 8.250 nan 0.000 0.443 109 E N 0.196 120.340 120.200 -0.094 0.000 2.106 109 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 109 E C 1.940 178.545 176.600 0.009 0.000 0.984 109 E CA 1.115 57.516 56.400 0.001 0.000 0.806 109 E CB -0.215 29.540 29.700 0.091 0.000 0.750 109 E HN 0.482 nan 8.360 nan 0.000 0.458 110 A N 1.612 124.415 122.820 -0.028 0.000 1.969 110 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 110 A C 2.009 179.615 177.584 0.037 0.000 1.169 110 A CA 1.168 53.249 52.037 0.074 0.000 0.635 110 A CB -0.286 18.837 19.000 0.206 0.000 0.810 110 A HN 0.104 nan 8.150 nan 0.000 0.445 111 K N -0.545 119.837 120.400 -0.031 0.000 2.209 111 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 111 K C 1.578 178.182 176.600 0.006 0.000 1.048 111 K CA 0.997 57.274 56.287 -0.016 0.000 0.940 111 K CB -0.309 32.166 32.500 -0.043 0.000 0.729 111 K HN 0.442 nan 8.250 nan 0.000 0.451 112 L N 0.433 121.663 121.223 0.011 0.000 2.291 112 L HA -0.107 4.232 4.340 -0.001 0.000 0.214 112 L C 1.743 178.631 176.870 0.030 0.000 1.120 112 L CA 0.924 55.776 54.840 0.020 0.000 0.799 112 L CB 0.139 42.212 42.059 0.024 0.000 0.925 112 L HN 0.157 nan 8.230 nan 0.000 0.446 113 L N -2.375 118.874 121.223 0.044 0.000 2.749 113 L HA 0.406 4.746 4.340 -0.001 0.000 0.242 113 L C 0.778 177.682 176.870 0.057 0.000 1.103 113 L CA 0.096 54.968 54.840 0.054 0.000 0.906 113 L CB 0.667 42.770 42.059 0.074 0.000 1.228 113 L HN 0.196 nan 8.230 nan 0.000 0.517 114 G N -1.126 107.708 108.800 0.057 0.000 2.489 114 G HA2 0.172 4.131 3.960 -0.001 0.000 0.305 114 G HA3 0.172 4.131 3.960 -0.001 0.000 0.305 114 G C -1.553 173.375 174.900 0.047 0.000 1.311 114 G CA -0.547 44.584 45.100 0.053 0.000 0.813 114 G HN -0.250 nan 8.290 nan 0.000 0.480 115 E N 0.907 121.131 120.200 0.040 0.000 2.344 115 E HA 0.409 4.758 4.350 -0.001 0.000 0.270 115 E C 0.184 176.820 176.600 0.060 0.000 1.021 115 E CA 0.321 56.745 56.400 0.041 0.000 0.887 115 E CB 1.052 30.768 29.700 0.027 0.000 0.997 115 E HN 0.654 nan 8.360 nan 0.000 0.429 116 T N 0.825 115.427 114.554 0.080 0.000 2.930 116 T HA 0.468 4.817 4.350 -0.001 0.000 0.290 116 T C -0.361 174.447 174.700 0.180 0.000 1.052 116 T CA -0.846 61.333 62.100 0.131 0.000 1.017 116 T CB 2.292 71.217 68.868 0.095 0.000 1.137 116 T HN 0.488 nan 8.240 nan 0.000 0.511 117 H N -0.085 119.042 119.070 0.094 0.000 2.980 117 H HA 0.562 5.117 4.556 -0.001 0.000 0.367 117 H C -1.570 173.824 175.328 0.109 0.000 1.206 117 H CA -0.993 55.099 56.048 0.072 0.000 1.126 117 H CB 2.126 31.913 29.762 0.042 0.000 1.838 117 H HN 0.619 nan 8.280 nan 0.000 0.552 118 I N 2.960 123.195 120.570 -0.558 0.000 2.382 118 I HA 0.196 4.365 4.170 -0.001 0.000 0.285 118 I C 1.073 176.977 176.117 -0.354 0.000 1.007 118 I CA -0.242 60.895 61.300 -0.272 0.000 1.142 118 I CB 1.643 39.547 38.000 -0.161 0.000 1.289 118 I HN 0.703 nan 8.210 nan 0.000 0.453 119 A N 5.346 128.113 122.820 -0.088 0.000 1.930 119 A HA 0.476 4.795 4.320 -0.001 0.000 0.217 119 A C 1.006 178.593 177.584 0.005 0.000 1.175 119 A CA 1.366 53.401 52.037 -0.003 0.000 0.627 119 A CB 0.035 18.950 19.000 -0.143 0.000 0.815 119 A HN 0.787 nan 8.150 nan 0.000 0.443 120 A N -2.396 120.408 122.820 -0.026 0.000 2.597 120 A HA 0.620 4.939 4.320 -0.001 0.000 0.292 120 A C -0.571 177.071 177.584 0.096 0.000 1.057 120 A CA 0.357 52.453 52.037 0.098 0.000 0.674 120 A CB 0.360 19.539 19.000 0.299 0.000 1.278 120 A HN 1.205 nan 8.150 nan 0.000 0.416 121 S N -0.644 115.127 115.700 0.120 0.000 2.535 121 S HA 0.638 5.107 4.470 -0.001 0.000 0.272 121 S C -0.029 174.630 174.600 0.098 0.000 1.149 121 S CA 0.461 58.743 58.200 0.135 0.000 0.888 121 S CB 1.352 64.603 63.200 0.085 0.000 1.110 121 S HN 1.847 nan 8.310 nan 0.000 0.463 122 T N 1.062 115.696 114.554 0.133 0.000 3.215 122 T HA 0.296 4.645 4.350 -0.001 0.000 0.271 122 T C 1.193 175.696 174.700 -0.327 0.000 1.012 122 T CA -0.333 61.770 62.100 0.006 0.000 0.899 122 T CB 0.123 69.051 68.868 0.099 0.000 1.089 122 T HN 0.604 nan 8.240 nan 0.000 0.552 123 K N 1.560 121.646 120.400 -0.523 0.000 2.147 123 K HA 0.021 4.340 4.320 -0.001 0.000 0.205 123 K C 2.393 178.657 176.600 -0.560 0.000 1.049 123 K CA 1.178 56.814 56.287 -1.084 0.000 0.936 123 K CB -0.486 31.664 32.500 -0.584 0.000 0.722 123 K HN 0.405 nan 8.250 nan 0.000 0.446 124 A N 1.272 123.917 122.820 -0.292 0.000 1.933 124 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 124 A C 1.090 178.582 177.584 -0.155 0.000 1.175 124 A CA 1.736 53.667 52.037 -0.176 0.000 0.628 124 A CB -0.449 18.487 19.000 -0.106 0.000 0.814 124 A HN 0.546 nan 8.150 nan 0.000 0.444 125 N N -0.437 118.165 118.700 -0.163 0.000 2.320 125 N HA 0.272 5.011 4.740 -0.001 0.000 0.237 125 N C -0.084 175.363 175.510 -0.106 0.000 1.129 125 N CA 0.418 53.404 53.050 -0.107 0.000 0.854 125 N CB 0.505 38.946 38.487 -0.077 0.000 1.083 125 N HN 0.162 nan 8.380 nan 0.000 0.504 126 S N 0.078 115.660 115.700 -0.197 0.000 3.672 126 S HA -0.240 4.229 4.470 -0.001 0.000 0.319 126 S C -0.505 174.104 174.600 0.015 0.000 1.151 126 S CA 0.195 58.332 58.200 -0.104 0.000 0.911 126 S CB -1.949 61.342 63.200 0.153 0.000 0.939 126 S HN 0.665 nan 8.310 nan 0.000 0.524 127 Y N -1.426 118.815 120.300 -0.098 0.000 3.125 127 Y HA -0.306 4.243 4.550 -0.001 0.000 0.200 127 Y C 1.218 177.169 175.900 0.085 0.000 1.373 127 Y CA 0.809 58.824 58.100 -0.143 0.000 1.180 127 Y CB -1.766 36.320 38.460 -0.623 0.000 1.381 127 Y HN 0.579 nan 8.280 nan 0.000 0.501 128 Q N -0.178 119.684 119.800 0.103 0.000 2.356 128 Q HA 0.117 4.456 4.340 -0.001 0.000 0.205 128 Q C 0.683 176.688 176.000 0.008 0.000 0.901 128 Q CA 0.657 56.425 55.803 -0.058 0.000 0.938 128 Q CB 0.762 29.358 28.738 -0.237 0.000 1.081 128 Q HN 0.498 nan 8.270 nan 0.000 0.517 129 S N -0.974 114.754 115.700 0.047 0.000 2.625 129 S HA 0.499 4.968 4.470 -0.001 0.000 0.271 129 S C -0.934 173.681 174.600 0.026 0.000 1.161 129 S CA -1.009 57.200 58.200 0.015 0.000 0.820 129 S CB 1.306 64.490 63.200 -0.026 0.000 1.137 129 S HN -0.015 nan 8.310 nan 0.000 0.470 130 I N 2.719 123.261 120.570 -0.048 0.000 2.371 130 I HA 0.420 4.589 4.170 -0.001 0.000 0.290 130 I C -1.979 174.111 176.117 -0.046 0.000 1.028 130 I CA -2.220 59.013 61.300 -0.112 0.000 1.345 130 I CB 0.214 38.012 38.000 -0.338 0.000 1.407 130 I HN 0.559 nan 8.210 nan 0.000 0.501 131 P HA 0.093 nan 4.420 nan 0.000 0.272 131 P C -0.478 176.855 177.300 0.055 0.000 1.223 131 P CA -0.359 62.816 63.100 0.125 0.000 0.784 131 P CB 0.748 32.620 31.700 0.286 0.000 0.923 132 D N 0.476 120.850 120.400 -0.044 0.000 2.455 132 D HA 0.024 4.663 4.640 -0.001 0.000 0.241 132 D C 1.020 177.181 176.300 -0.232 0.000 1.138 132 D CA 0.158 54.041 54.000 -0.196 0.000 0.877 132 D CB -0.050 40.667 40.800 -0.138 0.000 1.187 132 D HN 0.298 nan 8.370 nan 0.000 0.451 133 F N 0.543 120.199 119.950 -0.491 0.000 2.365 133 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 133 F C 2.533 177.963 175.800 -0.616 0.000 1.090 133 F CA 0.317 57.710 58.000 -1.012 0.000 1.408 133 F CB -0.074 38.532 39.000 -0.656 0.000 1.060 133 F HN 0.339 nan 8.300 nan 0.000 0.534 134 S N 0.473 116.093 115.700 -0.134 0.000 2.474 134 S HA -0.179 4.291 4.470 -0.001 0.000 0.235 134 S C 1.140 175.751 174.600 0.019 0.000 0.997 134 S CA 1.002 59.175 58.200 -0.045 0.000 0.949 134 S CB -0.603 62.573 63.200 -0.041 0.000 0.766 134 S HN 0.576 nan 8.310 nan 0.000 0.517 135 E N 0.272 120.501 120.200 0.049 0.000 2.479 135 E HA 0.165 4.514 4.350 -0.001 0.000 0.193 135 E C -0.725 176.083 176.600 0.345 0.000 1.049 135 E CA -0.399 56.101 56.400 0.167 0.000 0.870 135 E CB -0.090 29.710 29.700 0.168 0.000 0.944 135 E HN 0.431 nan 8.360 nan 0.000 0.492 136 F N 2.806 122.831 119.950 0.125 0.000 2.519 136 F HA 0.064 4.590 4.527 -0.001 0.000 0.375 136 F C 1.013 176.874 175.800 0.101 0.000 1.084 136 F CA -0.568 57.509 58.000 0.128 0.000 1.147 136 F CB 0.134 39.212 39.000 0.131 0.000 1.088 136 F HN -0.057 nan 8.300 nan 0.000 0.555 137 Q N 4.862 124.836 119.800 0.289 0.000 2.348 137 Q HA 0.270 4.609 4.340 -0.001 0.000 0.251 137 Q C -0.497 175.616 176.000 0.187 0.000 1.113 137 Q CA -0.091 55.852 55.803 0.234 0.000 0.902 137 Q CB 0.715 29.647 28.738 0.323 0.000 1.333 137 Q HN 0.563 nan 8.270 nan 0.000 0.457 138 L N 2.750 124.003 121.223 0.049 0.000 2.344 138 L HA 0.478 4.817 4.340 -0.001 0.000 0.272 138 L C 0.083 176.867 176.870 -0.144 0.000 1.035 138 L CA -0.865 53.931 54.840 -0.075 0.000 0.807 138 L CB 1.196 43.072 42.059 -0.303 0.000 1.237 138 L HN 0.476 nan 8.230 nan 0.000 0.442 139 N N 0.517 119.156 118.700 -0.101 0.000 2.284 139 N HA 0.218 4.958 4.740 -0.001 0.000 0.300 139 N C 0.611 176.145 175.510 0.041 0.000 1.047 139 N CA -0.033 52.963 53.050 -0.090 0.000 0.821 139 N CB 1.946 40.339 38.487 -0.158 0.000 1.337 139 N HN 0.692 nan 8.380 nan 0.000 0.482 140 E N 1.186 121.395 120.200 0.015 0.000 2.153 140 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 140 E C 0.895 177.534 176.600 0.065 0.000 0.988 140 E CA 1.345 57.785 56.400 0.067 0.000 0.811 140 E CB -0.715 28.998 29.700 0.021 0.000 0.746 140 E HN 0.702 nan 8.360 nan 0.000 0.466 141 N N 0.929 119.639 118.700 0.017 0.000 2.327 141 N HA 0.030 4.769 4.740 -0.001 0.000 0.231 141 N C -0.983 174.507 175.510 -0.033 0.000 1.130 141 N CA -0.135 52.911 53.050 -0.007 0.000 0.845 141 N CB 0.090 38.566 38.487 -0.017 0.000 1.073 141 N HN 0.116 nan 8.380 nan 0.000 0.496 142 D N 0.972 121.362 120.400 -0.017 0.000 2.458 142 D HA 0.119 4.759 4.640 -0.001 0.000 0.243 142 D C 0.993 177.190 176.300 -0.172 0.000 1.146 142 D CA 0.020 53.963 54.000 -0.095 0.000 0.877 142 D CB 1.583 42.371 40.800 -0.020 0.000 1.176 142 D HN 0.343 nan 8.370 nan 0.000 0.461 143 A N 3.336 126.000 122.820 -0.259 0.000 1.968 143 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 143 A C 0.188 177.718 177.584 -0.089 0.000 1.169 143 A CA 1.121 53.055 52.037 -0.172 0.000 0.638 143 A CB -0.284 18.642 19.000 -0.124 0.000 0.812 143 A HN 0.690 nan 8.150 nan 0.000 0.446 144 Y N -5.071 115.173 120.300 -0.093 0.000 2.741 144 Y HA 0.627 5.177 4.550 -0.001 0.000 0.339 144 Y C -1.318 174.507 175.900 -0.125 0.000 1.226 144 Y CA -1.853 56.175 58.100 -0.120 0.000 1.072 144 Y CB 0.619 39.036 38.460 -0.072 0.000 1.331 144 Y HN 0.031 nan 8.280 nan 0.000 0.453 145 L N 2.734 124.021 121.223 0.106 0.000 2.333 145 L HA 0.514 4.853 4.340 -0.001 0.000 0.280 145 L C -1.135 175.786 176.870 0.084 0.000 1.004 145 L CA -0.340 54.530 54.840 0.050 0.000 0.820 145 L CB 1.191 43.282 42.059 0.053 0.000 1.247 145 L HN 0.881 nan 8.230 nan 0.000 0.416 146 H N 6.362 125.358 119.070 -0.123 0.000 2.459 146 H HA 0.548 5.103 4.556 -0.001 0.000 0.332 146 H C -1.028 174.272 175.328 -0.046 0.000 1.094 146 H CA -0.501 55.465 56.048 -0.137 0.000 1.224 146 H CB 1.472 30.982 29.762 -0.420 0.000 1.449 146 H HN 0.797 nan 8.280 nan 0.000 0.484 147 I N 1.330 121.661 120.570 -0.399 0.000 3.002 147 I HA 0.484 4.653 4.170 -0.001 0.000 0.310 147 I C -0.997 174.941 176.117 -0.298 0.000 1.087 147 I CA -0.881 60.306 61.300 -0.188 0.000 1.017 147 I CB 2.611 40.475 38.000 -0.227 0.000 1.226 147 I HN 0.333 nan 8.210 nan 0.000 0.443 148 T N 1.945 116.501 114.554 0.003 0.000 2.893 148 T HA 0.198 4.547 4.350 -0.001 0.000 0.324 148 T C 1.084 175.863 174.700 0.133 0.000 1.082 148 T CA -0.184 61.957 62.100 0.068 0.000 0.983 148 T CB 1.205 70.212 68.868 0.232 0.000 1.005 148 T HN 0.829 nan 8.240 nan 0.000 0.475 149 S N 2.665 118.372 115.700 0.012 0.000 2.368 149 S HA -0.078 4.391 4.470 -0.001 0.000 0.225 149 S C 0.825 175.654 174.600 0.381 0.000 1.030 149 S CA 0.557 58.875 58.200 0.197 0.000 0.999 149 S CB -0.106 63.194 63.200 0.168 0.000 0.844 149 S HN 0.680 nan 8.310 nan 0.000 0.459 150 N N 1.464 120.319 118.700 0.258 0.000 2.399 150 N HA 0.189 4.928 4.740 -0.001 0.000 0.284 150 N C -1.922 173.748 175.510 0.267 0.000 1.025 150 N CA -0.425 52.785 53.050 0.267 0.000 0.885 150 N CB 1.038 39.661 38.487 0.227 0.000 1.339 150 N HN 0.225 nan 8.380 nan 0.000 0.487 151 N N 2.975 121.850 118.700 0.293 0.000 2.719 151 N HA 0.065 4.804 4.740 -0.001 0.000 0.243 151 N C 0.834 176.543 175.510 0.332 0.000 1.104 151 N CA -0.087 53.154 53.050 0.318 0.000 0.981 151 N CB 1.019 39.667 38.487 0.268 0.000 1.290 151 N HN 0.538 nan 8.380 nan 0.000 0.513 152 T N 0.745 115.528 114.554 0.381 0.000 2.737 152 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 152 T C 1.882 176.725 174.700 0.237 0.000 1.040 152 T CA 1.034 63.336 62.100 0.337 0.000 1.142 152 T CB 0.186 69.300 68.868 0.409 0.000 0.861 152 T HN 0.442 nan 8.240 nan 0.000 0.456 153 I N -1.170 119.498 120.570 0.163 0.000 2.852 153 I HA 0.041 4.211 4.170 -0.001 0.000 0.264 153 I C 1.580 177.511 176.117 -0.311 0.000 1.179 153 I CA 0.888 62.099 61.300 -0.149 0.000 1.480 153 I CB 0.055 37.773 38.000 -0.469 0.000 1.111 153 I HN 0.199 nan 8.210 nan 0.000 0.441 154 Y N 0.217 120.540 120.300 0.037 0.000 2.497 154 Y HA 0.280 4.829 4.550 -0.001 0.000 0.265 154 Y C 1.779 177.781 175.900 0.170 0.000 1.111 154 Y CA 0.457 58.578 58.100 0.035 0.000 1.288 154 Y CB 0.542 39.065 38.460 0.105 0.000 1.082 154 Y HN 0.179 nan 8.280 nan 0.000 0.536 155 G N 1.304 110.278 108.800 0.290 0.000 2.149 155 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.235 155 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.235 155 G C 0.092 175.169 174.900 0.296 0.000 1.018 155 G CA 0.338 45.605 45.100 0.278 0.000 0.728 155 G HN 0.408 nan 8.290 nan 0.000 0.508 156 T N -3.105 111.622 114.554 0.289 0.000 2.932 156 T HA 0.789 5.138 4.350 -0.001 0.000 0.289 156 T C -0.628 174.202 174.700 0.217 0.000 1.039 156 T CA -0.221 62.015 62.100 0.226 0.000 1.024 156 T CB 2.864 71.853 68.868 0.202 0.000 1.090 156 T HN 0.720 nan 8.240 nan 0.000 0.496 157 Q N 0.571 120.472 119.800 0.169 0.000 2.320 157 Q HA 0.337 4.676 4.340 -0.001 0.000 0.272 157 Q C -1.743 174.352 176.000 0.158 0.000 1.023 157 Q CA -0.821 55.111 55.803 0.216 0.000 0.855 157 Q CB 1.802 30.658 28.738 0.196 0.000 1.367 157 Q HN 0.760 nan 8.270 nan 0.000 0.406 158 Y N 2.601 122.961 120.300 0.100 0.000 2.721 158 Y HA -0.112 4.437 4.550 -0.001 0.000 0.329 158 Y C 1.361 177.173 175.900 -0.146 0.000 1.211 158 Y CA 0.674 58.774 58.100 0.000 0.000 1.512 158 Y CB 0.644 39.077 38.460 -0.044 0.000 1.249 158 Y HN 0.596 nan 8.280 nan 0.000 0.549 159 Q N 2.177 121.949 119.800 -0.046 0.000 2.269 159 Q HA 0.012 4.351 4.340 -0.001 0.000 0.201 159 Q C 0.085 175.993 176.000 -0.153 0.000 0.946 159 Q CA 0.716 56.468 55.803 -0.085 0.000 0.877 159 Q CB -0.009 28.676 28.738 -0.088 0.000 0.963 159 Q HN 0.826 nan 8.270 nan 0.000 0.472 160 N N -1.499 117.078 118.700 -0.204 0.000 3.020 160 N HA 0.276 5.015 4.740 -0.001 0.000 0.248 160 N C -1.492 173.911 175.510 -0.179 0.000 1.480 160 N CA -0.549 52.373 53.050 -0.213 0.000 0.874 160 N CB 0.621 39.128 38.487 0.033 0.000 1.433 160 N HN -0.149 nan 8.380 nan 0.000 0.530 161 F N -0.112 120.031 119.950 0.321 0.000 2.546 161 F HA 0.568 5.094 4.527 -0.001 0.000 0.320 161 F C -1.919 173.783 175.800 -0.162 0.000 1.076 161 F CA -1.756 56.305 58.000 0.102 0.000 0.928 161 F CB 2.327 41.326 39.000 -0.002 0.000 1.189 161 F HN 0.187 nan 8.300 nan 0.000 0.465 162 P HA 0.051 nan 4.420 nan 0.000 0.275 162 P C -1.035 176.153 177.300 -0.187 0.000 1.228 162 P CA -0.226 62.550 63.100 -0.540 0.000 0.786 162 P CB 0.845 32.159 31.700 -0.644 0.000 0.927 163 E N 2.252 122.399 120.200 -0.088 0.000 2.129 163 E HA 0.275 4.624 4.350 -0.001 0.000 0.283 163 E C -0.300 176.291 176.600 -0.016 0.000 1.080 163 E CA -0.345 56.027 56.400 -0.048 0.000 0.867 163 E CB 0.472 30.170 29.700 -0.003 0.000 1.056 163 E HN 0.303 nan 8.360 nan 0.000 0.404 164 I N 3.266 123.827 120.570 -0.015 0.000 2.436 164 I HA 0.174 4.343 4.170 -0.001 0.000 0.289 164 I C 0.590 176.745 176.117 0.063 0.000 1.010 164 I CA -0.562 60.778 61.300 0.067 0.000 1.098 164 I CB 1.401 39.433 38.000 0.054 0.000 1.266 164 I HN 0.446 nan 8.210 nan 0.000 0.434 165 N N 3.299 122.077 118.700 0.129 0.000 2.145 165 N HA -0.016 4.723 4.740 -0.001 0.000 0.219 165 N C 1.298 176.865 175.510 0.094 0.000 1.266 165 N CA 0.090 53.184 53.050 0.074 0.000 0.902 165 N CB 0.640 39.159 38.487 0.055 0.000 1.078 165 N HN 0.661 nan 8.380 nan 0.000 0.513 166 H N 0.011 119.081 119.070 -0.001 0.000 2.544 166 H HA 0.456 5.011 4.556 -0.001 0.000 0.269 166 H C 0.143 175.470 175.328 -0.003 0.000 0.970 166 H CA 0.206 56.253 56.048 -0.002 0.000 1.219 166 H CB 0.574 30.336 29.762 -0.000 0.000 1.421 166 H HN 0.015 nan 8.280 nan 0.000 0.555 167 A N 1.311 123.781 122.820 -0.582 0.000 2.612 167 A HA 0.528 4.847 4.320 -0.001 0.000 0.293 167 A C -2.930 174.524 177.584 -0.216 0.000 1.075 167 A CA -1.556 50.194 52.037 -0.478 0.000 0.680 167 A CB 1.485 20.047 19.000 -0.730 0.000 1.279 167 A HN 0.087 nan 8.150 nan 0.000 0.411 168 P HA 0.370 nan 4.420 nan 0.000 0.276 168 P C -0.708 176.593 177.300 0.002 0.000 1.230 168 P CA -0.172 62.910 63.100 -0.029 0.000 0.776 168 P CB 0.683 32.383 31.700 0.001 0.000 0.888 169 L N 4.846 126.062 121.223 -0.012 0.000 2.319 169 L HA 0.293 4.632 4.340 -0.001 0.000 0.280 169 L C -0.488 176.432 176.870 0.084 0.000 1.099 169 L CA 0.002 54.843 54.840 0.000 0.000 0.828 169 L CB -0.294 41.686 42.059 -0.130 0.000 1.150 169 L HN 0.178 nan 8.230 nan 0.000 0.442 170 I N 5.194 125.787 120.570 0.039 0.000 2.404 170 I HA 0.665 4.835 4.170 -0.001 0.000 0.293 170 I C 0.000 175.994 176.117 -0.205 0.000 0.992 170 I CA -0.707 60.580 61.300 -0.023 0.000 1.149 170 I CB 1.079 39.058 38.000 -0.034 0.000 1.315 170 I HN 0.738 nan 8.210 nan 0.000 0.446 171 A N 4.078 126.707 122.820 -0.318 0.000 2.374 171 A HA 0.488 4.807 4.320 -0.001 0.000 0.305 171 A C -0.803 176.323 177.584 -0.762 0.000 1.053 171 A CA -0.595 51.106 52.037 -0.561 0.000 0.726 171 A CB 1.269 19.889 19.000 -0.634 0.000 1.229 171 A HN 0.657 nan 8.150 nan 0.000 0.431 172 D N 2.991 122.914 120.400 -0.795 0.000 2.374 172 D HA 0.296 4.935 4.640 -0.001 0.000 0.240 172 D C 0.286 176.295 176.300 -0.484 0.000 1.229 172 D CA 0.186 53.655 54.000 -0.885 0.000 0.895 172 D CB 0.236 40.864 40.800 -0.287 0.000 1.046 172 D HN 0.436 nan 8.370 nan 0.000 0.498 173 M N 2.371 121.673 119.600 -0.497 0.000 2.655 173 M HA 0.062 4.541 4.480 -0.001 0.000 0.311 173 M C 1.597 177.780 176.300 -0.196 0.000 1.229 173 M CA -0.369 54.761 55.300 -0.284 0.000 0.972 173 M CB 0.433 32.842 32.600 -0.317 0.000 1.366 173 M HN 0.168 nan 8.290 nan 0.000 0.500 174 S N 1.169 116.740 115.700 -0.216 0.000 2.372 174 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 174 S C 1.806 176.325 174.600 -0.135 0.000 1.044 174 S CA 2.265 60.354 58.200 -0.186 0.000 1.050 174 S CB -0.164 62.887 63.200 -0.248 0.000 0.901 174 S HN 0.691 nan 8.310 nan 0.000 0.447 175 S N 0.610 116.283 115.700 -0.045 0.000 2.557 175 S HA 0.146 4.615 4.470 -0.001 0.000 0.223 175 S C 0.397 175.107 174.600 0.183 0.000 0.969 175 S CA 0.247 58.498 58.200 0.086 0.000 0.927 175 S CB 0.125 63.474 63.200 0.247 0.000 0.806 175 S HN 0.639 nan 8.310 nan 0.000 0.489 176 D N -0.054 120.403 120.400 0.096 0.000 2.530 176 D HA 0.175 4.814 4.640 -0.001 0.000 0.253 176 D C 0.027 176.365 176.300 0.064 0.000 1.338 176 D CA -0.625 53.453 54.000 0.132 0.000 0.806 176 D CB -0.777 40.125 40.800 0.170 0.000 1.160 176 D HN 0.347 nan 8.370 nan 0.000 0.514 177 I N 1.647 122.210 120.570 -0.011 0.000 2.775 177 I HA 0.092 4.261 4.170 -0.001 0.000 0.290 177 I C 0.834 176.946 176.117 -0.007 0.000 1.203 177 I CA -0.063 61.209 61.300 -0.047 0.000 1.433 177 I CB 0.299 38.241 38.000 -0.097 0.000 1.354 177 I HN 0.138 nan 8.210 nan 0.000 0.579 178 L N 5.440 126.659 121.223 -0.007 0.000 3.843 178 L HA -0.247 4.092 4.340 -0.001 0.000 0.411 178 L C 1.316 178.213 176.870 0.046 0.000 1.205 178 L CA 1.684 56.530 54.840 0.011 0.000 0.945 178 L CB -2.227 39.833 42.059 0.002 0.000 1.929 178 L HN 0.930 nan 8.230 nan 0.000 0.934 179 S N -1.419 114.323 115.700 0.070 0.000 2.556 179 S HA 0.383 4.852 4.470 -0.001 0.000 0.216 179 S C 0.668 175.316 174.600 0.080 0.000 0.970 179 S CA 0.197 58.455 58.200 0.096 0.000 0.912 179 S CB 0.202 63.483 63.200 0.136 0.000 0.790 179 S HN 0.783 nan 8.310 nan 0.000 0.504 180 R N -1.263 119.278 120.500 0.068 0.000 2.741 180 R HA 0.526 4.865 4.340 -0.001 0.000 0.276 180 R C -3.696 172.639 176.300 0.057 0.000 1.028 180 R CA -1.792 54.347 56.100 0.064 0.000 0.865 180 R CB -0.669 29.684 30.300 0.088 0.000 1.268 180 R HN -0.087 nan 8.270 nan 0.000 0.475 181 P HA 0.182 nan 4.420 nan 0.000 0.269 181 P C -1.232 176.121 177.300 0.090 0.000 1.215 181 P CA -0.426 62.704 63.100 0.050 0.000 0.780 181 P CB 0.467 32.193 31.700 0.043 0.000 0.898 182 L N 1.685 122.953 121.223 0.075 0.000 2.455 182 L HA 0.433 4.772 4.340 -0.001 0.000 0.264 182 L C -0.458 176.471 176.870 0.098 0.000 0.968 182 L CA -0.747 54.163 54.840 0.116 0.000 0.827 182 L CB 2.012 44.090 42.059 0.032 0.000 1.317 182 L HN 0.157 nan 8.230 nan 0.000 0.407 183 K N 3.692 124.192 120.400 0.167 0.000 2.206 183 K HA 0.310 4.630 4.320 -0.001 0.000 0.268 183 K C 0.446 177.121 176.600 0.125 0.000 1.111 183 K CA -0.262 56.087 56.287 0.103 0.000 0.955 183 K CB 0.758 33.310 32.500 0.087 0.000 1.406 183 K HN 0.634 nan 8.250 nan 0.000 0.427 184 V N 2.930 122.851 119.914 0.011 0.000 2.594 184 V HA -0.267 3.852 4.120 -0.001 0.000 0.253 184 V C 1.571 177.630 176.094 -0.058 0.000 1.069 184 V CA 1.988 64.248 62.300 -0.068 0.000 1.082 184 V CB -0.845 30.756 31.823 -0.370 0.000 0.680 184 V HN 0.831 nan 8.190 nan 0.000 0.469 185 N N -0.049 118.620 118.700 -0.053 0.000 2.521 185 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 185 N C 1.460 176.986 175.510 0.028 0.000 1.146 185 N CA 0.570 53.657 53.050 0.061 0.000 0.893 185 N CB -0.467 38.074 38.487 0.089 0.000 0.975 185 N HN 0.520 nan 8.380 nan 0.000 0.451 186 Q N -0.937 118.799 119.800 -0.107 0.000 2.369 186 Q HA 0.080 4.419 4.340 -0.001 0.000 0.206 186 Q C -0.548 175.115 176.000 -0.561 0.000 0.963 186 Q CA 0.664 56.220 55.803 -0.411 0.000 0.894 186 Q CB 0.018 28.329 28.738 -0.712 0.000 0.965 186 Q HN 0.416 nan 8.270 nan 0.000 0.475 187 F N -2.304 117.626 119.950 -0.034 0.000 2.538 187 F HA 0.417 4.943 4.527 -0.001 0.000 0.325 187 F C 1.207 177.062 175.800 0.091 0.000 1.066 187 F CA -0.915 57.062 58.000 -0.038 0.000 0.946 187 F CB 1.146 40.064 39.000 -0.137 0.000 1.199 187 F HN -0.224 nan 8.300 nan 0.000 0.473 188 G N 0.852 109.774 108.800 0.205 0.000 2.459 188 G HA2 0.135 4.095 3.960 -0.001 0.000 0.213 188 G HA3 0.135 4.095 3.960 -0.001 0.000 0.213 188 G C 0.092 175.046 174.900 0.090 0.000 1.155 188 G CA 0.359 45.518 45.100 0.098 0.000 0.811 188 G HN 0.450 nan 8.290 nan 0.000 0.534 189 M N 0.137 119.790 119.600 0.088 0.000 2.414 189 M HA 0.503 4.982 4.480 -0.001 0.000 0.287 189 M C -2.348 173.917 176.300 -0.059 0.000 1.181 189 M CA -0.550 54.753 55.300 0.006 0.000 0.933 189 M CB 2.233 34.774 32.600 -0.098 0.000 1.732 189 M HN -0.077 nan 8.290 nan 0.000 0.486 190 I N 5.077 125.573 120.570 -0.123 0.000 2.509 190 I HA 0.523 4.692 4.170 -0.001 0.000 0.293 190 I C -1.431 174.635 176.117 -0.085 0.000 1.020 190 I CA -0.695 60.437 61.300 -0.281 0.000 1.088 190 I CB 2.197 39.915 38.000 -0.471 0.000 1.267 190 I HN 0.698 nan 8.210 nan 0.000 0.430 191 Y N 4.301 124.497 120.300 -0.174 0.000 2.581 191 Y HA 0.942 5.491 4.550 -0.002 0.000 0.345 191 Y C -0.987 174.844 175.900 -0.115 0.000 1.036 191 Y CA -1.385 56.650 58.100 -0.108 0.000 1.042 191 Y CB 1.798 40.228 38.460 -0.050 0.000 1.289 191 Y HN 0.546 nan 8.280 nan 0.000 0.471 192 A N 1.461 124.303 122.820 0.038 0.000 2.480 192 A HA 0.633 4.952 4.320 -0.001 0.000 0.289 192 A C -0.252 177.310 177.584 -0.037 0.000 1.044 192 A CA -0.352 51.645 52.037 -0.067 0.000 0.761 192 A CB 0.512 19.444 19.000 -0.113 0.000 1.289 192 A HN 1.576 nan 8.150 nan 0.000 0.401 193 G N 0.800 109.550 108.800 -0.082 0.000 2.380 193 G HA2 0.511 4.471 3.960 -0.001 0.000 0.242 193 G HA3 0.511 4.471 3.960 -0.001 0.000 0.242 193 G C 1.060 175.891 174.900 -0.116 0.000 1.298 193 G CA 0.331 45.368 45.100 -0.105 0.000 0.878 193 G HN 1.803 nan 8.290 nan 0.000 0.542 194 A N 1.920 124.679 122.820 -0.101 0.000 2.066 194 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 194 A C 2.248 179.741 177.584 -0.150 0.000 1.157 194 A CA 1.521 53.487 52.037 -0.117 0.000 0.670 194 A CB -0.144 18.787 19.000 -0.115 0.000 0.804 194 A HN 0.739 nan 8.150 nan 0.000 0.453 195 Q N 0.227 119.937 119.800 -0.149 0.000 2.515 195 Q HA -0.067 4.272 4.340 -0.001 0.000 0.212 195 Q C 0.899 176.758 176.000 -0.236 0.000 0.970 195 Q CA 1.145 56.856 55.803 -0.153 0.000 0.941 195 Q CB -0.181 28.493 28.738 -0.107 0.000 0.998 195 Q HN 0.684 nan 8.270 nan 0.000 0.518 196 K N 0.101 120.299 120.400 -0.335 0.000 2.240 196 K HA 0.095 4.414 4.320 -0.001 0.000 0.202 196 K C 0.854 176.980 176.600 -0.790 0.000 1.053 196 K CA 0.746 56.617 56.287 -0.693 0.000 0.973 196 K CB 0.329 32.391 32.500 -0.730 0.000 0.924 196 K HN 0.104 nan 8.250 nan 0.000 0.477 197 N N -0.065 118.386 118.700 -0.416 0.000 2.160 197 N HA 0.220 4.960 4.740 -0.001 0.000 0.226 197 N C 0.365 175.821 175.510 -0.090 0.000 1.256 197 N CA 0.065 52.989 53.050 -0.210 0.000 0.890 197 N CB 0.843 39.273 38.487 -0.096 0.000 1.116 197 N HN -0.015 nan 8.380 nan 0.000 0.517 198 L N -1.550 119.601 121.223 -0.120 0.000 3.086 198 L HA 0.540 4.879 4.340 -0.001 0.000 0.274 198 L C 0.846 177.650 176.870 -0.110 0.000 1.184 198 L CA 0.134 54.926 54.840 -0.080 0.000 1.002 198 L CB 0.801 42.813 42.059 -0.079 0.000 1.383 198 L HN 0.192 nan 8.230 nan 0.000 0.582 199 G N 0.626 109.346 108.800 -0.135 0.000 2.286 199 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.118 199 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.118 199 G C -3.075 171.745 174.900 -0.132 0.000 1.267 199 G CA -0.441 44.571 45.100 -0.147 0.000 1.171 199 G HN -0.158 nan 8.290 nan 0.000 0.465 200 P HA 0.480 nan 4.420 nan 0.000 0.283 200 P C 0.179 177.434 177.300 -0.075 0.000 1.278 200 P CA 0.188 63.240 63.100 -0.080 0.000 0.834 200 P CB 1.577 33.243 31.700 -0.056 0.000 1.150 201 S N -1.617 114.054 115.700 -0.048 0.000 2.614 201 S HA 0.499 4.968 4.470 -0.001 0.000 0.265 201 S C 1.186 175.766 174.600 -0.034 0.000 1.303 201 S CA 0.426 58.599 58.200 -0.046 0.000 1.000 201 S CB -0.152 63.031 63.200 -0.028 0.000 0.935 201 S HN 0.977 nan 8.310 nan 0.000 0.551 202 G N -0.973 107.804 108.800 -0.039 0.000 2.213 202 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.226 202 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.226 202 G C -0.101 174.778 174.900 -0.035 0.000 0.992 202 G CA -0.002 45.081 45.100 -0.028 0.000 0.632 202 G HN 1.508 nan 8.290 nan 0.000 0.511 203 V N 0.783 120.666 119.914 -0.051 0.000 2.876 203 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 203 V C -0.672 175.401 176.094 -0.036 0.000 1.085 203 V CA 0.287 62.562 62.300 -0.042 0.000 0.945 203 V CB 2.390 34.165 31.823 -0.080 0.000 1.017 203 V HN 0.374 nan 8.190 nan 0.000 0.428 204 T N 4.716 119.273 114.554 0.004 0.000 2.812 204 T HA 0.518 4.868 4.350 -0.001 0.000 0.282 204 T C -0.696 174.061 174.700 0.096 0.000 0.990 204 T CA -0.263 61.847 62.100 0.017 0.000 0.960 204 T CB 1.443 70.302 68.868 -0.016 0.000 0.948 204 T HN 0.510 nan 8.240 nan 0.000 0.438 205 V N 4.374 124.349 119.914 0.101 0.000 2.432 205 V HA 0.427 4.546 4.120 -0.001 0.000 0.275 205 V C -0.117 176.032 176.094 0.092 0.000 1.043 205 V CA -0.479 61.913 62.300 0.155 0.000 0.925 205 V CB 1.357 33.259 31.823 0.131 0.000 0.985 205 V HN 0.688 nan 8.190 nan 0.000 0.466 206 V N 6.835 126.787 119.914 0.064 0.000 2.409 206 V HA 0.482 4.601 4.120 -0.001 0.000 0.290 206 V C -0.290 175.796 176.094 -0.013 0.000 1.017 206 V CA -0.396 61.934 62.300 0.050 0.000 0.841 206 V CB 1.618 33.491 31.823 0.082 0.000 1.003 206 V HN 0.678 nan 8.190 nan 0.000 0.426 207 I N 6.086 126.641 120.570 -0.024 0.000 2.312 207 I HA 0.579 4.748 4.170 -0.001 0.000 0.290 207 I C -0.188 175.958 176.117 0.049 0.000 1.008 207 I CA -0.665 60.627 61.300 -0.014 0.000 1.226 207 I CB 1.638 39.597 38.000 -0.067 0.000 1.371 207 I HN 0.537 nan 8.210 nan 0.000 0.468 208 V N 2.641 122.600 119.914 0.076 0.000 2.735 208 V HA 0.505 4.625 4.120 -0.001 0.000 0.310 208 V C -0.331 175.727 176.094 -0.061 0.000 1.061 208 V CA -1.181 61.120 62.300 0.000 0.000 0.913 208 V CB 1.740 33.479 31.823 -0.141 0.000 1.005 208 V HN 0.689 nan 8.190 nan 0.000 0.428 209 K N 2.827 123.074 120.400 -0.255 0.000 2.378 209 K HA 0.261 4.580 4.320 -0.001 0.000 0.288 209 K C 1.007 177.403 176.600 -0.339 0.000 1.057 209 K CA -0.067 55.830 56.287 -0.650 0.000 0.971 209 K CB 0.651 32.802 32.500 -0.582 0.000 0.975 209 K HN 0.807 nan 8.250 nan 0.000 0.475 210 K N 2.083 122.309 120.400 -0.289 0.000 2.103 210 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 210 K C 1.057 177.583 176.600 -0.124 0.000 1.048 210 K CA 1.991 58.187 56.287 -0.151 0.000 0.930 210 K CB 0.030 32.467 32.500 -0.105 0.000 0.716 210 K HN 0.711 nan 8.250 nan 0.000 0.444 211 D N 0.644 120.958 120.400 -0.143 0.000 2.347 211 D HA -0.123 4.516 4.640 -0.001 0.000 0.213 211 D C 1.716 177.964 176.300 -0.087 0.000 0.985 211 D CA 0.298 54.240 54.000 -0.096 0.000 0.879 211 D CB -0.196 40.551 40.800 -0.087 0.000 0.919 211 D HN 0.065 nan 8.370 nan 0.000 0.526 212 L N -0.696 120.458 121.223 -0.114 0.000 2.201 212 L HA 0.190 4.529 4.340 -0.001 0.000 0.212 212 L C 1.245 178.077 176.870 -0.064 0.000 1.105 212 L CA 1.484 56.271 54.840 -0.088 0.000 0.775 212 L CB -0.004 41.989 42.059 -0.109 0.000 0.913 212 L HN 0.145 nan 8.230 nan 0.000 0.440 213 L N -0.422 120.759 121.223 -0.070 0.000 3.519 213 L HA 0.195 4.534 4.340 -0.001 0.000 0.323 213 L C 0.484 177.360 176.870 0.011 0.000 1.289 213 L CA -0.069 54.754 54.840 -0.028 0.000 1.039 213 L CB 0.069 42.066 42.059 -0.103 0.000 1.438 213 L HN 0.283 nan 8.230 nan 0.000 0.619 214 N N -0.702 117.991 118.700 -0.011 0.000 2.313 214 N HA 0.087 4.826 4.740 -0.001 0.000 0.207 214 N C 0.330 175.840 175.510 -0.000 0.000 1.141 214 N CA 0.336 53.386 53.050 -0.000 0.000 0.830 214 N CB -0.184 38.294 38.487 -0.015 0.000 1.008 214 N HN 0.194 nan 8.380 nan 0.000 0.481 215 T N -1.293 113.264 114.554 0.005 0.000 2.856 215 T HA 0.635 4.984 4.350 -0.001 0.000 0.283 215 T C 0.161 174.863 174.700 0.004 0.000 1.008 215 T CA -0.690 61.410 62.100 0.000 0.000 0.997 215 T CB 0.713 69.580 68.868 -0.002 0.000 0.992 215 T HN 0.452 nan 8.240 nan 0.000 0.454 216 K N 1.727 122.122 120.400 -0.009 0.000 2.472 216 K HA 0.525 4.844 4.320 -0.001 0.000 0.280 216 K C 0.029 176.626 176.600 -0.005 0.000 1.028 216 K CA -0.124 56.154 56.287 -0.016 0.000 1.045 216 K CB -0.444 32.042 32.500 -0.023 0.000 0.902 216 K HN 0.766 nan 8.250 nan 0.000 0.478 217 V N 2.232 122.143 119.914 -0.005 0.000 2.328 217 V HA 0.503 4.623 4.120 -0.001 0.000 0.278 217 V C 0.836 176.926 176.094 -0.007 0.000 1.021 217 V CA -0.665 61.637 62.300 0.004 0.000 0.838 217 V CB 0.482 32.316 31.823 0.018 0.000 0.999 217 V HN 1.038 nan 8.190 nan 0.000 0.447 218 E N 3.481 123.679 120.200 -0.003 0.000 2.465 218 E HA 0.176 4.526 4.350 -0.001 0.000 0.260 218 E C 0.753 177.351 176.600 -0.004 0.000 0.980 218 E CA 0.462 56.859 56.400 -0.005 0.000 0.927 218 E CB 0.142 29.841 29.700 -0.001 0.000 0.934 218 E HN 0.838 nan 8.360 nan 0.000 0.459 219 Q N -0.832 118.963 119.800 -0.009 0.000 2.393 219 Q HA -0.147 4.192 4.340 -0.001 0.000 0.211 219 Q C -0.614 175.379 176.000 -0.012 0.000 0.653 219 Q CA 0.868 56.666 55.803 -0.007 0.000 1.331 219 Q CB -1.593 27.145 28.738 0.000 0.000 1.349 219 Q HN 0.621 nan 8.270 nan 0.000 0.824 220 V N 2.070 121.972 119.914 -0.021 0.000 2.435 220 V HA 0.376 4.495 4.120 -0.001 0.000 0.290 220 V C -2.012 174.053 176.094 -0.048 0.000 1.030 220 V CA -1.236 61.046 62.300 -0.030 0.000 0.881 220 V CB 1.519 33.322 31.823 -0.034 0.000 0.983 220 V HN 0.056 nan 8.190 nan 0.000 0.445 221 P HA 0.046 nan 4.420 nan 0.000 0.264 221 P C 1.122 178.368 177.300 -0.090 0.000 1.183 221 P CA 0.367 63.437 63.100 -0.050 0.000 0.763 221 P CB 0.414 32.094 31.700 -0.034 0.000 0.807 222 T N 2.123 116.612 114.554 -0.109 0.000 2.649 222 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 222 T C 1.696 176.215 174.700 -0.300 0.000 1.036 222 T CA 1.441 63.412 62.100 -0.216 0.000 1.157 222 T CB -0.439 68.305 68.868 -0.207 0.000 0.861 222 T HN 0.392 nan 8.240 nan 0.000 0.445 223 M N 0.344 119.849 119.600 -0.158 0.000 2.374 223 M HA 0.135 4.614 4.480 -0.001 0.000 0.264 223 M C 1.698 178.011 176.300 0.021 0.000 1.067 223 M CA 1.083 56.356 55.300 -0.045 0.000 1.103 223 M CB -0.858 31.785 32.600 0.071 0.000 1.402 223 M HN 0.280 nan 8.290 nan 0.000 0.444 224 L N -0.821 120.354 121.223 -0.080 0.000 2.628 224 L HA 0.100 4.440 4.340 -0.001 0.000 0.229 224 L C 0.384 177.131 176.870 -0.205 0.000 1.137 224 L CA -0.111 54.654 54.840 -0.126 0.000 0.909 224 L CB 0.030 42.029 42.059 -0.101 0.000 1.137 224 L HN 0.207 nan 8.230 nan 0.000 0.470 225 Q N -0.962 118.724 119.800 -0.191 0.000 2.274 225 Q HA 0.127 4.466 4.340 -0.001 0.000 0.256 225 Q C 0.105 176.013 176.000 -0.154 0.000 0.927 225 Q CA -0.333 55.364 55.803 -0.176 0.000 0.939 225 Q CB 1.069 29.718 28.738 -0.149 0.000 1.201 225 Q HN 0.160 nan 8.270 nan 0.000 0.426 226 Y N 1.272 121.586 120.300 0.022 0.000 2.256 226 Y HA -0.301 4.248 4.550 -0.002 0.000 0.288 226 Y C 2.249 178.155 175.900 0.009 0.000 1.155 226 Y CA 1.268 59.402 58.100 0.058 0.000 1.203 226 Y CB -0.081 38.388 38.460 0.015 0.000 0.980 226 Y HN 0.829 nan 8.280 nan 0.000 0.530 227 A N -0.250 122.621 122.820 0.085 0.000 1.948 227 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 227 A C 2.268 179.804 177.584 -0.081 0.000 1.177 227 A CA 2.353 54.394 52.037 0.007 0.000 0.636 227 A CB -1.263 17.725 19.000 -0.021 0.000 0.815 227 A HN 0.426 nan 8.150 nan 0.000 0.449 228 T N -0.600 113.816 114.554 -0.230 0.000 2.684 228 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 228 T C 1.791 176.265 174.700 -0.377 0.000 1.036 228 T CA 1.691 63.520 62.100 -0.453 0.000 1.148 228 T CB -0.489 67.862 68.868 -0.862 0.000 0.863 228 T HN 0.671 nan 8.240 nan 0.000 0.436 229 H N 0.187 119.233 119.070 -0.039 0.000 2.436 229 H HA 0.194 4.749 4.556 -0.002 0.000 0.294 229 H C 2.396 177.759 175.328 0.058 0.000 1.048 229 H CA 0.704 56.776 56.048 0.040 0.000 1.353 229 H CB -0.290 29.500 29.762 0.047 0.000 1.414 229 H HN 0.341 nan 8.280 nan 0.000 0.536 230 I N 1.116 121.770 120.570 0.139 0.000 2.142 230 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 230 I C 2.504 178.657 176.117 0.060 0.000 1.078 230 I CA 1.188 62.539 61.300 0.086 0.000 1.343 230 I CB -0.148 37.890 38.000 0.062 0.000 1.046 230 I HN 0.089 nan 8.210 nan 0.000 0.405 231 K N 0.531 120.951 120.400 0.032 0.000 2.152 231 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 231 K C 1.936 178.571 176.600 0.059 0.000 1.048 231 K CA 1.876 58.181 56.287 0.029 0.000 0.933 231 K CB -0.196 32.305 32.500 0.003 0.000 0.721 231 K HN 0.415 nan 8.250 nan 0.000 0.447 232 S N 0.152 115.904 115.700 0.086 0.000 2.577 232 S HA -0.006 4.463 4.470 -0.001 0.000 0.219 232 S C 0.099 174.789 174.600 0.150 0.000 0.962 232 S CA 0.113 58.391 58.200 0.130 0.000 0.921 232 S CB 0.156 63.475 63.200 0.199 0.000 0.789 232 S HN 0.253 nan 8.310 nan 0.000 0.497 233 D N 1.412 121.898 120.400 0.145 0.000 2.708 233 D HA -0.199 4.440 4.640 -0.001 0.000 0.236 233 D C 0.108 176.575 176.300 0.278 0.000 1.146 233 D CA 0.894 55.005 54.000 0.185 0.000 0.662 233 D CB -2.095 38.822 40.800 0.194 0.000 1.059 233 D HN 0.457 nan 8.370 nan 0.000 0.428 234 S N -1.984 113.881 115.700 0.276 0.000 3.561 234 S HA -0.253 4.217 4.470 -0.001 0.000 0.318 234 S C 0.903 175.700 174.600 0.329 0.000 1.181 234 S CA 0.894 59.298 58.200 0.339 0.000 0.916 234 S CB -1.377 62.032 63.200 0.348 0.000 0.966 234 S HN 0.609 nan 8.310 nan 0.000 0.550 235 L N -0.490 120.889 121.223 0.260 0.000 3.202 235 L HA 0.302 4.641 4.340 -0.001 0.000 0.278 235 L C 1.388 178.378 176.870 0.199 0.000 1.268 235 L CA -0.262 54.698 54.840 0.201 0.000 1.034 235 L CB -0.054 42.082 42.059 0.129 0.000 1.407 235 L HN 0.386 nan 8.230 nan 0.000 0.581 236 Y N 2.097 122.476 120.300 0.132 0.000 2.114 236 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 236 Y C 1.476 177.414 175.900 0.064 0.000 1.143 236 Y CA 1.526 59.667 58.100 0.068 0.000 1.135 236 Y CB 0.259 38.717 38.460 -0.004 0.000 0.980 236 Y HN 0.498 nan 8.280 nan 0.000 0.499 237 N N -1.446 117.258 118.700 0.007 0.000 3.100 237 N HA 0.149 4.888 4.740 -0.001 0.000 0.344 237 N C -1.006 174.416 175.510 -0.147 0.000 1.413 237 N CA -0.248 52.716 53.050 -0.142 0.000 0.752 237 N CB 0.334 38.783 38.487 -0.063 0.000 1.519 237 N HN -0.071 nan 8.380 nan 0.000 0.620 238 T N 2.423 116.831 114.554 -0.244 0.000 2.799 238 T HA 0.284 4.633 4.350 -0.001 0.000 0.296 238 T C -2.106 172.422 174.700 -0.287 0.000 0.947 238 T CA -0.459 61.346 62.100 -0.492 0.000 1.141 238 T CB 0.510 69.132 68.868 -0.410 0.000 0.891 238 T HN 0.456 nan 8.240 nan 0.000 0.533 239 P HA 0.279 nan 4.420 nan 0.000 0.276 239 P C -2.717 174.525 177.300 -0.097 0.000 1.252 239 P CA -2.073 60.986 63.100 -0.069 0.000 0.802 239 P CB -0.116 31.639 31.700 0.093 0.000 1.035 240 P HA 0.031 nan 4.420 nan 0.000 0.260 240 P C 1.065 178.370 177.300 0.008 0.000 1.651 240 P CA 0.067 63.156 63.100 -0.017 0.000 1.139 240 P CB -0.538 31.160 31.700 -0.003 0.000 1.756 241 T N -0.583 113.934 114.554 -0.061 0.000 2.746 241 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 241 T C 1.441 176.219 174.700 0.130 0.000 1.039 241 T CA 0.794 62.866 62.100 -0.047 0.000 1.142 241 T CB -1.055 67.575 68.868 -0.397 0.000 0.866 241 T HN 0.110 nan 8.240 nan 0.000 0.444 242 F N 2.073 122.000 119.950 -0.037 0.000 2.234 242 F HA 0.086 4.612 4.527 -0.002 0.000 0.299 242 F C 2.563 178.403 175.800 0.066 0.000 1.087 242 F CA 0.807 58.812 58.000 0.007 0.000 1.340 242 F CB -0.430 38.541 39.000 -0.047 0.000 1.031 242 F HN 0.115 nan 8.300 nan 0.000 0.500 243 S N 0.618 116.337 115.700 0.032 0.000 2.368 243 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 243 S C 2.142 176.627 174.600 -0.192 0.000 1.030 243 S CA 1.537 59.682 58.200 -0.090 0.000 0.999 243 S CB -0.413 62.761 63.200 -0.042 0.000 0.844 243 S HN 0.377 nan 8.310 nan 0.000 0.459 244 I N 0.195 120.682 120.570 -0.138 0.000 2.315 244 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 244 I C 2.243 178.226 176.117 -0.225 0.000 1.117 244 I CA 1.223 62.362 61.300 -0.267 0.000 1.404 244 I CB -0.367 37.546 38.000 -0.146 0.000 1.071 244 I HN 0.325 nan 8.210 nan 0.000 0.419 245 Y N 1.438 121.590 120.300 -0.245 0.000 2.097 245 Y HA -0.302 4.247 4.550 -0.001 0.000 0.282 245 Y C 2.584 178.259 175.900 -0.376 0.000 1.152 245 Y CA 1.766 59.682 58.100 -0.306 0.000 1.136 245 Y CB -0.140 38.097 38.460 -0.372 0.000 0.975 245 Y HN -0.012 nan 8.280 nan 0.000 0.498 246 M N -0.275 118.962 119.600 -0.604 0.000 2.159 246 M HA -0.151 4.328 4.480 -0.001 0.000 0.263 246 M C 2.278 178.324 176.300 -0.423 0.000 1.063 246 M CA 1.322 56.254 55.300 -0.614 0.000 1.110 246 M CB -1.395 30.914 32.600 -0.486 0.000 1.374 246 M HN 0.543 nan 8.290 nan 0.000 0.411 247 L N 0.505 121.516 121.223 -0.352 0.000 2.042 247 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 247 L C 2.654 179.372 176.870 -0.253 0.000 1.076 247 L CA 1.873 56.544 54.840 -0.282 0.000 0.749 247 L CB -0.688 41.173 42.059 -0.330 0.000 0.893 247 L HN 0.176 nan 8.230 nan 0.000 0.432 248 R N 0.070 120.392 120.500 -0.298 0.000 2.083 248 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 248 R C 2.014 178.191 176.300 -0.206 0.000 1.137 248 R CA 2.005 57.971 56.100 -0.222 0.000 0.951 248 R CB -0.814 29.358 30.300 -0.213 0.000 0.851 248 R HN 0.501 nan 8.270 nan 0.000 0.434 249 N N 0.065 118.563 118.700 -0.337 0.000 2.166 249 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 249 N C 1.797 177.243 175.510 -0.107 0.000 1.019 249 N CA 1.151 54.043 53.050 -0.263 0.000 0.856 249 N CB -0.319 37.919 38.487 -0.415 0.000 0.993 249 N HN 0.034 nan 8.380 nan 0.000 0.426 250 V N 1.152 120.993 119.914 -0.121 0.000 2.323 250 V HA -0.111 4.008 4.120 -0.001 0.000 0.244 250 V C 2.282 178.460 176.094 0.140 0.000 1.041 250 V CA 1.008 63.312 62.300 0.007 0.000 1.025 250 V CB -0.487 31.301 31.823 -0.059 0.000 0.656 250 V HN 0.233 nan 8.190 nan 0.000 0.451 251 L N -0.248 120.996 121.223 0.034 0.000 2.042 251 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 251 L C 2.406 179.300 176.870 0.040 0.000 1.076 251 L CA 1.677 56.539 54.840 0.035 0.000 0.749 251 L CB -0.760 41.293 42.059 -0.010 0.000 0.893 251 L HN 0.346 nan 8.230 nan 0.000 0.432 252 D N -0.814 119.606 120.400 0.033 0.000 2.149 252 D HA -0.244 4.395 4.640 -0.001 0.000 0.198 252 D C 1.759 178.101 176.300 0.071 0.000 0.990 252 D CA 1.175 55.194 54.000 0.033 0.000 0.839 252 D CB -0.136 40.677 40.800 0.022 0.000 0.948 252 D HN 0.465 nan 8.370 nan 0.000 0.460 253 W N 1.497 122.762 121.300 -0.057 0.000 2.381 253 W HA -0.080 4.579 4.660 -0.002 0.000 0.301 253 W C 2.049 178.549 176.519 -0.031 0.000 1.205 253 W CA 0.988 58.308 57.345 -0.043 0.000 1.285 253 W CB -0.434 28.997 29.460 -0.049 0.000 1.133 253 W HN -0.129 nan 8.180 nan 0.000 0.521 254 I N 0.993 121.469 120.570 -0.157 0.000 2.226 254 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 254 I C 2.561 178.494 176.117 -0.307 0.000 1.100 254 I CA 1.918 62.980 61.300 -0.397 0.000 1.374 254 I CB -0.764 37.171 38.000 -0.108 0.000 1.057 254 I HN -0.017 nan 8.210 nan 0.000 0.413 255 K N 1.050 121.354 120.400 -0.160 0.000 2.057 255 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 255 K C 1.655 178.165 176.600 -0.151 0.000 1.049 255 K CA 1.921 58.134 56.287 -0.124 0.000 0.931 255 K CB -0.042 32.419 32.500 -0.065 0.000 0.714 255 K HN 0.186 nan 8.250 nan 0.000 0.440 256 D N 0.565 120.865 120.400 -0.167 0.000 2.178 256 D HA -0.133 4.506 4.640 -0.001 0.000 0.201 256 D C 1.442 177.617 176.300 -0.208 0.000 0.980 256 D CA 0.908 54.819 54.000 -0.148 0.000 0.842 256 D CB 0.044 40.785 40.800 -0.098 0.000 0.948 256 D HN 0.170 nan 8.370 nan 0.000 0.472 257 L N -0.975 120.032 121.223 -0.360 0.000 2.591 257 L HA 0.266 4.606 4.340 -0.001 0.000 0.228 257 L C 1.587 178.323 176.870 -0.223 0.000 1.133 257 L CA 0.533 55.174 54.840 -0.333 0.000 0.880 257 L CB 0.111 41.836 42.059 -0.556 0.000 1.033 257 L HN 0.169 nan 8.230 nan 0.000 0.450 258 G N -2.342 106.347 108.800 -0.184 0.000 2.159 258 G HA2 0.143 4.102 3.960 -0.001 0.000 0.170 258 G HA3 0.143 4.102 3.960 -0.001 0.000 0.170 258 G C 0.710 175.542 174.900 -0.113 0.000 1.007 258 G CA -0.279 44.748 45.100 -0.121 0.000 0.672 258 G HN 0.770 nan 8.290 nan 0.000 0.507 259 G N -0.661 108.052 108.800 -0.145 0.000 2.693 259 G HA2 0.279 4.238 3.960 -0.001 0.000 0.226 259 G HA3 0.279 4.238 3.960 -0.001 0.000 0.226 259 G C 1.245 176.091 174.900 -0.090 0.000 1.354 259 G CA 1.314 46.349 45.100 -0.107 0.000 0.873 259 G HN 1.850 nan 8.290 nan 0.000 0.562 260 A N -1.183 121.604 122.820 -0.054 0.000 1.972 260 A HA 0.129 4.448 4.320 -0.001 0.000 0.219 260 A C 2.115 179.688 177.584 -0.019 0.000 1.169 260 A CA 2.517 54.536 52.037 -0.029 0.000 0.635 260 A CB -0.446 18.547 19.000 -0.011 0.000 0.810 260 A HN 0.827 nan 8.150 nan 0.000 0.446 261 E N 0.031 120.216 120.200 -0.024 0.000 2.076 261 E HA 0.102 4.451 4.350 -0.001 0.000 0.190 261 E C 2.188 178.776 176.600 -0.020 0.000 0.979 261 E CA 1.165 57.557 56.400 -0.012 0.000 0.807 261 E CB -0.449 29.244 29.700 -0.012 0.000 0.761 261 E HN 0.545 nan 8.360 nan 0.000 0.454 262 A N 0.643 123.438 122.820 -0.043 0.000 1.930 262 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 262 A C 2.138 179.692 177.584 -0.050 0.000 1.175 262 A CA 0.927 52.933 52.037 -0.051 0.000 0.627 262 A CB -0.381 18.570 19.000 -0.082 0.000 0.815 262 A HN 0.236 nan 8.150 nan 0.000 0.443 263 I N -0.099 120.433 120.570 -0.063 0.000 2.439 263 I HA -0.043 4.126 4.170 -0.001 0.000 0.251 263 I C 2.508 178.633 176.117 0.014 0.000 1.139 263 I CA 0.742 62.016 61.300 -0.042 0.000 1.438 263 I CB -0.652 37.314 38.000 -0.057 0.000 1.085 263 I HN 0.277 nan 8.210 nan 0.000 0.427 264 A N 0.174 123.005 122.820 0.018 0.000 1.940 264 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 264 A C 2.459 180.066 177.584 0.038 0.000 1.176 264 A CA 1.997 54.058 52.037 0.040 0.000 0.631 264 A CB -0.682 18.341 19.000 0.038 0.000 0.814 264 A HN 0.463 nan 8.150 nan 0.000 0.446 265 K N -0.770 119.643 120.400 0.022 0.000 2.026 265 K HA -0.268 4.051 4.320 -0.001 0.000 0.208 265 K C 2.317 178.936 176.600 0.033 0.000 1.048 265 K CA 1.899 58.200 56.287 0.023 0.000 0.929 265 K CB -0.180 32.325 32.500 0.009 0.000 0.713 265 K HN 0.475 nan 8.250 nan 0.000 0.439 266 Q N 0.888 120.707 119.800 0.031 0.000 2.084 266 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 266 Q C 1.675 177.716 176.000 0.068 0.000 0.978 266 Q CA 2.006 57.837 55.803 0.047 0.000 0.844 266 Q CB -0.084 28.683 28.738 0.048 0.000 0.898 266 Q HN 0.342 nan 8.270 nan 0.000 0.426 267 N N 0.203 118.948 118.700 0.076 0.000 2.142 267 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 267 N C 1.470 177.036 175.510 0.094 0.000 1.023 267 N CA 1.456 54.562 53.050 0.094 0.000 0.852 267 N CB -0.148 38.402 38.487 0.105 0.000 0.998 267 N HN 0.437 nan 8.380 nan 0.000 0.424 268 E N 0.821 121.070 120.200 0.081 0.000 2.077 268 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 268 E C 1.703 178.352 176.600 0.081 0.000 0.989 268 E CA 0.947 57.396 56.400 0.082 0.000 0.800 268 E CB -0.035 29.701 29.700 0.060 0.000 0.746 268 E HN 0.469 nan 8.360 nan 0.000 0.452 269 E N 0.845 121.085 120.200 0.066 0.000 2.051 269 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 269 E C 1.976 178.616 176.600 0.066 0.000 0.991 269 E CA 1.122 57.558 56.400 0.060 0.000 0.799 269 E CB 0.070 29.800 29.700 0.049 0.000 0.748 269 E HN 0.168 nan 8.360 nan 0.000 0.449 270 K N 0.635 121.079 120.400 0.073 0.000 2.026 270 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 270 K C 2.299 178.937 176.600 0.063 0.000 1.048 270 K CA 1.208 57.539 56.287 0.073 0.000 0.929 270 K CB -0.246 32.306 32.500 0.087 0.000 0.713 270 K HN 0.046 nan 8.250 nan 0.000 0.439 271 A N 2.286 125.158 122.820 0.085 0.000 1.908 271 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 271 A C 2.157 179.826 177.584 0.142 0.000 1.181 271 A CA 1.750 53.846 52.037 0.099 0.000 0.627 271 A CB -0.460 18.674 19.000 0.223 0.000 0.818 271 A HN 0.267 nan 8.150 nan 0.000 0.445 272 K N -0.467 120.022 120.400 0.148 0.000 2.103 272 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 272 K C 1.763 178.410 176.600 0.077 0.000 1.048 272 K CA 1.495 57.864 56.287 0.137 0.000 0.930 272 K CB -0.320 32.233 32.500 0.088 0.000 0.716 272 K HN 0.549 nan 8.250 nan 0.000 0.444 273 I N 0.725 121.318 120.570 0.039 0.000 2.226 273 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 273 I C 2.052 178.139 176.117 -0.050 0.000 1.100 273 I CA 1.237 62.539 61.300 0.004 0.000 1.374 273 I CB -0.139 37.868 38.000 0.011 0.000 1.057 273 I HN 0.174 nan 8.210 nan 0.000 0.413 274 I N -0.862 119.645 120.570 -0.105 0.000 2.277 274 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 274 I C 2.320 178.284 176.117 -0.255 0.000 1.094 274 I CA 1.425 62.575 61.300 -0.249 0.000 1.393 274 I CB -0.496 37.294 38.000 -0.351 0.000 1.078 274 I HN 0.112 nan 8.210 nan 0.000 0.417 275 Y N 1.213 121.465 120.300 -0.080 0.000 2.224 275 Y HA -0.261 4.288 4.550 -0.001 0.000 0.289 275 Y C 2.344 178.205 175.900 -0.066 0.000 1.146 275 Y CA 1.024 59.081 58.100 -0.071 0.000 1.182 275 Y CB -0.266 38.178 38.460 -0.028 0.000 0.983 275 Y HN 0.184 nan 8.280 nan 0.000 0.524 276 D N -0.777 119.679 120.400 0.093 0.000 2.144 276 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 276 D C 2.086 178.388 176.300 0.003 0.000 0.984 276 D CA 1.726 55.752 54.000 0.043 0.000 0.834 276 D CB -0.521 40.297 40.800 0.031 0.000 0.955 276 D HN 0.268 nan 8.370 nan 0.000 0.465 277 T N 0.888 115.412 114.554 -0.050 0.000 2.746 277 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 277 T C 2.216 176.877 174.700 -0.066 0.000 1.039 277 T CA 0.603 62.653 62.100 -0.084 0.000 1.142 277 T CB -0.183 68.575 68.868 -0.183 0.000 0.866 277 T HN 0.171 nan 8.240 nan 0.000 0.444 278 I N 1.262 121.763 120.570 -0.115 0.000 2.226 278 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 278 I C 2.158 178.310 176.117 0.059 0.000 1.100 278 I CA 1.241 62.515 61.300 -0.044 0.000 1.374 278 I CB -0.300 37.649 38.000 -0.084 0.000 1.057 278 I HN 0.123 nan 8.210 nan 0.000 0.413 279 D N 0.368 120.798 120.400 0.050 0.000 2.269 279 D HA -0.102 4.537 4.640 -0.001 0.000 0.208 279 D C 1.750 178.075 176.300 0.042 0.000 0.963 279 D CA 0.837 54.868 54.000 0.052 0.000 0.864 279 D CB -0.112 40.716 40.800 0.046 0.000 0.936 279 D HN 0.309 nan 8.370 nan 0.000 0.505 280 E N 0.079 120.302 120.200 0.038 0.000 2.465 280 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 280 E C 1.338 177.963 176.600 0.043 0.000 1.053 280 E CA 0.047 56.465 56.400 0.031 0.000 0.869 280 E CB 0.253 29.963 29.700 0.018 0.000 0.977 280 E HN 0.187 nan 8.360 nan 0.000 0.483 281 S N 0.665 116.414 115.700 0.080 0.000 2.631 281 S HA -0.054 4.415 4.470 -0.001 0.000 0.217 281 S C 0.853 175.502 174.600 0.082 0.000 0.958 281 S CA 0.017 58.280 58.200 0.107 0.000 0.920 281 S CB -0.300 63.057 63.200 0.262 0.000 0.776 281 S HN 0.133 nan 8.310 nan 0.000 0.517 282 N N 1.132 119.867 118.700 0.058 0.000 2.727 282 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 282 N C 0.829 176.372 175.510 0.056 0.000 1.048 282 N CA 1.222 54.299 53.050 0.045 0.000 0.714 282 N CB -1.654 36.850 38.487 0.029 0.000 0.959 282 N HN 1.159 nan 8.380 nan 0.000 0.544 283 G N -1.455 107.382 108.800 0.062 0.000 2.179 283 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.260 283 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.260 283 G C 0.704 175.611 174.900 0.011 0.000 0.977 283 G CA 0.485 45.608 45.100 0.039 0.000 0.641 283 G HN 0.527 nan 8.290 nan 0.000 0.533 284 F N 0.630 120.494 119.950 -0.144 0.000 2.171 284 F HA 0.277 4.803 4.527 -0.002 0.000 0.300 284 F C 1.146 176.659 175.800 -0.478 0.000 1.090 284 F CA 1.184 58.990 58.000 -0.322 0.000 1.293 284 F CB 0.065 38.809 39.000 -0.427 0.000 1.013 284 F HN 0.257 nan 8.300 nan 0.000 0.486 285 Y N -0.548 119.813 120.300 0.100 0.000 2.377 285 Y HA 0.538 5.087 4.550 -0.001 0.000 0.339 285 Y C -0.589 175.320 175.900 0.016 0.000 1.011 285 Y CA -1.331 56.770 58.100 0.001 0.000 1.093 285 Y CB 1.573 39.948 38.460 -0.141 0.000 1.201 285 Y HN -0.475 nan 8.280 nan 0.000 0.455 286 V N 2.792 122.831 119.914 0.208 0.000 2.443 286 V HA 0.517 4.636 4.120 -0.001 0.000 0.293 286 V C 0.331 176.559 176.094 0.224 0.000 1.021 286 V CA -0.998 61.396 62.300 0.157 0.000 0.848 286 V CB 1.438 33.318 31.823 0.096 0.000 0.998 286 V HN 0.986 nan 8.190 nan 0.000 0.424 287 G N 1.096 110.020 108.800 0.206 0.000 2.442 287 G HA2 0.228 4.187 3.960 -0.001 0.000 0.249 287 G HA3 0.228 4.187 3.960 -0.001 0.000 0.249 287 G C 0.552 175.591 174.900 0.232 0.000 1.263 287 G CA 0.089 45.348 45.100 0.266 0.000 0.846 287 G HN 0.963 nan 8.290 nan 0.000 0.555 288 H N 2.085 121.271 119.070 0.192 0.000 2.357 288 H HA 0.191 4.746 4.556 -0.001 0.000 0.301 288 H C 1.862 177.284 175.328 0.156 0.000 1.082 288 H CA 1.413 57.562 56.048 0.167 0.000 1.342 288 H CB 0.016 29.891 29.762 0.187 0.000 1.389 288 H HN 0.618 nan 8.280 nan 0.000 0.511 289 A N 0.870 123.784 122.820 0.156 0.000 2.371 289 A HA 0.152 4.472 4.320 -0.001 0.000 0.257 289 A C -0.003 177.568 177.584 -0.022 0.000 1.089 289 A CA -0.438 51.634 52.037 0.058 0.000 0.794 289 A CB 0.177 19.269 19.000 0.154 0.000 1.029 289 A HN 0.654 nan 8.150 nan 0.000 0.488 290 E N 0.825 120.991 120.200 -0.058 0.000 2.398 290 E HA 0.032 4.381 4.350 -0.001 0.000 0.263 290 E C 0.492 177.048 176.600 -0.075 0.000 1.046 290 E CA -0.146 56.215 56.400 -0.064 0.000 0.908 290 E CB 0.718 30.378 29.700 -0.067 0.000 0.963 290 E HN 0.640 nan 8.360 nan 0.000 0.431 291 K N 1.497 121.843 120.400 -0.090 0.000 2.063 291 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 291 K C 1.899 178.417 176.600 -0.136 0.000 1.048 291 K CA 1.307 57.514 56.287 -0.133 0.000 0.928 291 K CB -0.214 32.218 32.500 -0.112 0.000 0.713 291 K HN 0.677 nan 8.250 nan 0.000 0.442 292 G N -0.285 108.452 108.800 -0.105 0.000 2.625 292 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.214 292 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.214 292 G C 1.040 175.880 174.900 -0.099 0.000 1.132 292 G CA 0.550 45.587 45.100 -0.104 0.000 0.782 292 G HN 0.154 nan 8.290 nan 0.000 0.538 293 S N -0.640 115.010 115.700 -0.083 0.000 2.701 293 S HA 0.256 4.725 4.470 -0.001 0.000 0.242 293 S C 0.786 175.381 174.600 -0.008 0.000 1.025 293 S CA -0.678 57.493 58.200 -0.047 0.000 1.016 293 S CB 0.624 63.808 63.200 -0.027 0.000 0.977 293 S HN 0.313 nan 8.310 nan 0.000 0.546 294 R N 2.497 122.954 120.500 -0.072 0.000 2.502 294 R HA 0.121 4.460 4.340 -0.001 0.000 0.292 294 R C 0.455 176.799 176.300 0.074 0.000 0.998 294 R CA 0.164 56.224 56.100 -0.066 0.000 1.056 294 R CB 0.325 30.312 30.300 -0.521 0.000 0.939 294 R HN 0.171 nan 8.270 nan 0.000 0.411 295 S N 2.642 118.476 115.700 0.224 0.000 2.576 295 S HA 0.098 4.567 4.470 -0.001 0.000 0.276 295 S C 1.215 175.987 174.600 0.287 0.000 1.339 295 S CA -0.618 57.722 58.200 0.234 0.000 1.039 295 S CB 0.603 63.945 63.200 0.236 0.000 0.902 295 S HN 0.577 nan 8.310 nan 0.000 0.516 296 L N 3.806 125.158 121.223 0.214 0.000 2.567 296 L HA 0.123 4.462 4.340 -0.001 0.000 0.225 296 L C 1.754 178.711 176.870 0.145 0.000 1.119 296 L CA 0.160 55.122 54.840 0.204 0.000 0.871 296 L CB -0.180 41.974 42.059 0.159 0.000 1.036 296 L HN 0.662 nan 8.230 nan 0.000 0.459 297 M N -1.032 118.646 119.600 0.129 0.000 2.653 297 M HA 0.167 4.646 4.480 -0.001 0.000 0.259 297 M C -0.228 176.006 176.300 -0.109 0.000 1.244 297 M CA 0.688 56.008 55.300 0.033 0.000 1.163 297 M CB -0.104 32.592 32.600 0.161 0.000 1.309 297 M HN 0.111 nan 8.290 nan 0.000 0.509 298 N N 0.140 118.852 118.700 0.019 0.000 2.519 298 N HA 0.354 5.093 4.740 -0.001 0.000 0.286 298 N C -1.234 174.330 175.510 0.089 0.000 1.079 298 N CA -0.188 52.870 53.050 0.014 0.000 0.878 298 N CB 2.712 41.243 38.487 0.073 0.000 1.375 298 N HN -0.220 nan 8.380 nan 0.000 0.514 299 V N 1.881 121.817 119.914 0.036 0.000 2.334 299 V HA 0.396 4.515 4.120 -0.001 0.000 0.267 299 V C 0.220 176.410 176.094 0.160 0.000 1.040 299 V CA -0.494 61.825 62.300 0.032 0.000 0.866 299 V CB 0.426 32.111 31.823 -0.230 0.000 1.019 299 V HN 0.759 nan 8.190 nan 0.000 0.468 300 T N 3.280 117.969 114.554 0.224 0.000 2.829 300 T HA 0.852 5.201 4.350 -0.001 0.000 0.282 300 T C -0.707 174.183 174.700 0.317 0.000 0.990 300 T CA -0.516 61.688 62.100 0.174 0.000 1.028 300 T CB 1.315 70.259 68.868 0.127 0.000 0.951 300 T HN 0.568 nan 8.240 nan 0.000 0.460 301 F N -0.528 119.441 119.950 0.032 0.000 2.713 301 F HA 0.706 5.232 4.527 -0.002 0.000 0.311 301 F C -1.375 174.435 175.800 0.017 0.000 1.141 301 F CA -1.296 56.728 58.000 0.040 0.000 0.939 301 F CB 1.374 40.370 39.000 -0.008 0.000 1.325 301 F HN 0.478 nan 8.300 nan 0.000 0.453 302 N N 1.006 119.826 118.700 0.200 0.000 2.265 302 N HA 0.612 5.352 4.740 -0.001 0.000 0.300 302 N C -1.372 174.209 175.510 0.119 0.000 1.148 302 N CA -0.450 52.640 53.050 0.067 0.000 0.772 302 N CB 2.718 41.226 38.487 0.036 0.000 1.434 302 N HN 0.454 nan 8.380 nan 0.000 0.481 303 L N 1.197 122.412 121.223 -0.014 0.000 2.567 303 L HA 0.389 4.728 4.340 -0.001 0.000 0.238 303 L C 2.151 178.895 176.870 -0.211 0.000 1.168 303 L CA -0.054 54.662 54.840 -0.207 0.000 0.817 303 L CB 0.300 42.196 42.059 -0.272 0.000 1.409 303 L HN 0.416 nan 8.230 nan 0.000 0.502 304 R N -0.348 119.957 120.500 -0.325 0.000 2.189 304 R HA -0.022 4.317 4.340 -0.001 0.000 0.218 304 R C -0.504 175.727 176.300 -0.115 0.000 1.074 304 R CA 0.792 56.774 56.100 -0.197 0.000 0.991 304 R CB -0.294 29.873 30.300 -0.221 0.000 0.883 304 R HN 0.830 nan 8.270 nan 0.000 0.457 305 N N -2.375 116.263 118.700 -0.103 0.000 2.934 305 N HA -0.018 4.721 4.740 -0.001 0.000 0.253 305 N C -0.090 175.401 175.510 -0.032 0.000 1.466 305 N CA -0.720 52.299 53.050 -0.051 0.000 0.858 305 N CB 0.635 39.100 38.487 -0.037 0.000 1.459 305 N HN -0.320 nan 8.380 nan 0.000 0.532 306 E N 0.026 120.217 120.200 -0.015 0.000 2.150 306 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 306 E C 1.323 177.930 176.600 0.013 0.000 0.985 306 E CA 1.660 58.057 56.400 -0.005 0.000 0.814 306 E CB -0.028 29.669 29.700 -0.004 0.000 0.752 306 E HN 0.729 nan 8.360 nan 0.000 0.466 307 E N 0.102 120.313 120.200 0.019 0.000 2.051 307 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 307 E C 2.007 178.657 176.600 0.083 0.000 0.991 307 E CA 1.607 58.033 56.400 0.044 0.000 0.799 307 E CB -0.417 29.307 29.700 0.039 0.000 0.748 307 E HN 0.396 nan 8.360 nan 0.000 0.449 308 L N 0.650 121.919 121.223 0.077 0.000 2.083 308 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 308 L C 2.361 179.323 176.870 0.155 0.000 1.083 308 L CA 1.021 55.958 54.840 0.161 0.000 0.752 308 L CB -0.580 41.507 42.059 0.047 0.000 0.899 308 L HN 0.240 nan 8.230 nan 0.000 0.433 309 N N 0.071 118.807 118.700 0.061 0.000 2.061 309 N HA -0.244 4.496 4.740 -0.001 0.000 0.193 309 N C 1.886 177.443 175.510 0.078 0.000 1.030 309 N CA 1.518 54.600 53.050 0.053 0.000 0.856 309 N CB -0.231 38.256 38.487 -0.001 0.000 1.023 309 N HN 0.426 nan 8.380 nan 0.000 0.424 310 Q N 0.219 120.055 119.800 0.060 0.000 2.079 310 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 310 Q C 2.075 178.108 176.000 0.054 0.000 0.974 310 Q CA 1.041 56.869 55.803 0.042 0.000 0.840 310 Q CB -0.067 28.692 28.738 0.035 0.000 0.898 310 Q HN 0.543 nan 8.270 nan 0.000 0.430 311 Q N -0.225 119.649 119.800 0.122 0.000 2.079 311 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 311 Q C 1.844 177.862 176.000 0.029 0.000 0.974 311 Q CA 1.217 57.128 55.803 0.179 0.000 0.840 311 Q CB -0.277 28.691 28.738 0.383 0.000 0.898 311 Q HN 0.298 nan 8.270 nan 0.000 0.430 312 F N 1.710 121.459 119.950 -0.335 0.000 2.075 312 F HA -0.185 4.341 4.527 -0.001 0.000 0.297 312 F C 1.803 177.373 175.800 -0.384 0.000 1.113 312 F CA 1.366 58.871 58.000 -0.825 0.000 1.218 312 F CB -0.235 38.374 39.000 -0.651 0.000 0.984 312 F HN -0.064 nan 8.300 nan 0.000 0.472 313 L N -0.101 120.967 121.223 -0.258 0.000 2.131 313 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 313 L C 2.734 179.469 176.870 -0.226 0.000 1.092 313 L CA 1.068 55.735 54.840 -0.288 0.000 0.759 313 L CB -1.101 40.902 42.059 -0.093 0.000 0.903 313 L HN 0.299 nan 8.230 nan 0.000 0.435 314 A N 0.239 122.978 122.820 -0.135 0.000 1.930 314 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 314 A C 2.307 179.845 177.584 -0.077 0.000 1.175 314 A CA 1.823 53.820 52.037 -0.066 0.000 0.627 314 A CB -0.312 18.684 19.000 -0.007 0.000 0.815 314 A HN 0.274 nan 8.150 nan 0.000 0.443 315 K N 0.322 120.644 120.400 -0.130 0.000 2.057 315 K HA 0.048 4.367 4.320 -0.001 0.000 0.206 315 K C 1.969 178.484 176.600 -0.141 0.000 1.050 315 K CA 1.602 57.836 56.287 -0.088 0.000 0.935 315 K CB -0.512 31.965 32.500 -0.038 0.000 0.715 315 K HN 0.275 nan 8.250 nan 0.000 0.439 316 A N 1.544 124.140 122.820 -0.374 0.000 1.883 316 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 316 A C 2.171 179.812 177.584 0.096 0.000 1.186 316 A CA 2.067 53.925 52.037 -0.298 0.000 0.624 316 A CB -0.745 17.883 19.000 -0.619 0.000 0.822 316 A HN 0.468 nan 8.150 nan 0.000 0.444 317 K N 0.154 120.557 120.400 0.004 0.000 2.057 317 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 317 K C 2.061 178.714 176.600 0.087 0.000 1.049 317 K CA 1.813 58.143 56.287 0.072 0.000 0.931 317 K CB -0.272 32.240 32.500 0.021 0.000 0.714 317 K HN 0.673 nan 8.250 nan 0.000 0.440 318 E N 0.101 120.339 120.200 0.062 0.000 2.204 318 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 318 E C 1.232 177.899 176.600 0.112 0.000 0.990 318 E CA 0.981 57.424 56.400 0.071 0.000 0.821 318 E CB 0.105 29.839 29.700 0.057 0.000 0.750 318 E HN 0.345 nan 8.360 nan 0.000 0.477 319 Q N -0.464 119.451 119.800 0.192 0.000 2.320 319 Q HA 0.106 4.445 4.340 -0.001 0.000 0.201 319 Q C 0.872 177.040 176.000 0.279 0.000 0.910 319 Q CA 0.737 56.707 55.803 0.277 0.000 0.946 319 Q CB 1.128 30.115 28.738 0.415 0.000 1.062 319 Q HN 0.561 nan 8.270 nan 0.000 0.503 320 G N 0.450 109.358 108.800 0.180 0.000 2.176 320 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.232 320 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.232 320 G C -0.183 174.726 174.900 0.016 0.000 0.986 320 G CA -0.495 44.605 45.100 0.001 0.000 0.643 320 G HN 0.260 nan 8.290 nan 0.000 0.522 321 F N 0.843 120.943 119.950 0.250 0.000 2.427 321 F HA 0.567 5.094 4.527 -0.001 0.000 0.352 321 F C 0.760 176.663 175.800 0.171 0.000 1.100 321 F CA -0.479 57.698 58.000 0.295 0.000 1.191 321 F CB 1.646 40.752 39.000 0.177 0.000 1.128 321 F HN -0.026 nan 8.300 nan 0.000 0.533 322 V N 2.236 122.354 119.914 0.340 0.000 2.495 322 V HA 0.658 4.777 4.120 -0.001 0.000 0.298 322 V C 0.496 176.743 176.094 0.255 0.000 1.031 322 V CA -0.370 62.058 62.300 0.214 0.000 0.871 322 V CB 1.070 32.963 31.823 0.116 0.000 0.988 322 V HN 0.978 nan 8.190 nan 0.000 0.432 323 G N 3.499 112.403 108.800 0.174 0.000 2.141 323 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.242 323 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.242 323 G C 0.511 175.491 174.900 0.134 0.000 0.982 323 G CA 0.343 45.537 45.100 0.157 0.000 0.662 323 G HN 0.629 nan 8.290 nan 0.000 0.527 324 L N -0.181 121.099 121.223 0.095 0.000 2.395 324 L HA 0.125 4.464 4.340 -0.001 0.000 0.218 324 L C 1.333 178.171 176.870 -0.053 0.000 1.130 324 L CA 0.150 54.990 54.840 0.000 0.000 0.826 324 L CB -0.301 41.721 42.059 -0.063 0.000 0.941 324 L HN 0.213 nan 8.230 nan 0.000 0.451 325 N N 0.787 119.468 118.700 -0.032 0.000 2.412 325 N HA 0.115 4.855 4.740 -0.001 0.000 0.258 325 N C 0.606 176.078 175.510 -0.063 0.000 1.236 325 N CA 0.381 53.397 53.050 -0.058 0.000 0.882 325 N CB 0.606 39.068 38.487 -0.041 0.000 1.066 325 N HN 0.107 nan 8.380 nan 0.000 0.465 326 G N 0.831 109.569 108.800 -0.103 0.000 2.690 326 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.239 326 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.239 326 G C -0.130 174.747 174.900 -0.037 0.000 1.233 326 G CA -0.296 44.752 45.100 -0.087 0.000 0.847 326 G HN 0.668 nan 8.290 nan 0.000 0.588 327 H N 0.975 119.986 119.070 -0.099 0.000 3.016 327 H HA -0.048 4.507 4.556 -0.001 0.000 0.345 327 H C 1.990 177.262 175.328 -0.094 0.000 1.066 327 H CA 0.273 56.272 56.048 -0.081 0.000 1.390 327 H CB 0.747 30.442 29.762 -0.112 0.000 1.344 327 H HN 0.651 nan 8.280 nan 0.000 0.605 328 R N 2.693 122.825 120.500 -0.612 0.000 2.105 328 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 328 R C 1.649 177.868 176.300 -0.135 0.000 1.135 328 R CA 1.844 57.750 56.100 -0.324 0.000 0.967 328 R CB -0.916 29.176 30.300 -0.346 0.000 0.861 328 R HN 0.606 nan 8.270 nan 0.000 0.442 329 S N 0.306 116.018 115.700 0.020 0.000 2.474 329 S HA -0.059 4.411 4.470 -0.001 0.000 0.235 329 S C 1.883 176.501 174.600 0.030 0.000 0.997 329 S CA 0.903 59.163 58.200 0.100 0.000 0.949 329 S CB -0.118 63.201 63.200 0.199 0.000 0.766 329 S HN 0.397 nan 8.310 nan 0.000 0.517 330 V N -3.883 116.021 119.914 -0.017 0.000 3.426 330 V HA 0.659 4.778 4.120 -0.001 0.000 0.279 330 V C 1.129 177.176 176.094 -0.078 0.000 1.544 330 V CA -0.020 62.232 62.300 -0.081 0.000 1.017 330 V CB -0.667 31.012 31.823 -0.240 0.000 0.821 330 V HN 0.849 nan 8.190 nan 0.000 0.432 331 G N 0.486 109.241 108.800 -0.075 0.000 2.642 331 G HA2 0.288 4.247 3.960 -0.001 0.000 0.231 331 G HA3 0.288 4.247 3.960 -0.001 0.000 0.231 331 G C 0.930 175.767 174.900 -0.104 0.000 1.338 331 G CA 0.154 45.208 45.100 -0.076 0.000 0.883 331 G HN 2.359 nan 8.290 nan 0.000 0.570 332 G N -1.954 106.784 108.800 -0.103 0.000 2.578 332 G HA2 0.093 4.052 3.960 -0.001 0.000 0.275 332 G HA3 0.093 4.052 3.960 -0.001 0.000 0.275 332 G C 0.541 175.298 174.900 -0.237 0.000 1.271 332 G CA 1.069 46.075 45.100 -0.157 0.000 0.941 332 G HN 2.314 nan 8.290 nan 0.000 0.564 333 C N -0.719 118.316 119.300 -0.442 0.000 2.667 333 C HA 0.948 5.407 4.460 -0.001 0.000 0.323 333 C C 0.413 175.089 174.990 -0.523 0.000 1.214 333 C CA -0.478 58.176 59.018 -0.608 0.000 1.721 333 C CB 1.812 28.796 27.740 -1.260 0.000 2.275 333 C HN 1.027 nan 8.230 nan 0.000 0.491 334 R N 0.956 121.266 120.500 -0.316 0.000 2.549 334 R HA 0.571 4.910 4.340 -0.001 0.000 0.291 334 R C -1.213 175.053 176.300 -0.057 0.000 1.164 334 R CA -0.063 55.959 56.100 -0.129 0.000 0.973 334 R CB 0.880 31.153 30.300 -0.045 0.000 1.210 334 R HN 0.954 nan 8.270 nan 0.000 0.422 335 A N 3.229 126.042 122.820 -0.012 0.000 2.294 335 A HA 0.412 4.731 4.320 -0.001 0.000 0.316 335 A C -0.500 177.126 177.584 0.070 0.000 1.359 335 A CA -0.381 51.628 52.037 -0.047 0.000 0.956 335 A CB 0.900 19.792 19.000 -0.181 0.000 1.155 335 A HN 0.641 nan 8.150 nan 0.000 0.544 336 S N 1.975 117.764 115.700 0.149 0.000 2.489 336 S HA 0.442 4.911 4.470 -0.001 0.000 0.277 336 S C 0.472 175.048 174.600 -0.041 0.000 1.230 336 S CA -0.293 57.843 58.200 -0.106 0.000 1.053 336 S CB 0.171 63.266 63.200 -0.175 0.000 0.955 336 S HN 0.747 nan 8.310 nan 0.000 0.488 337 I N 0.055 120.498 120.570 -0.212 0.000 3.061 337 I HA 0.401 4.570 4.170 -0.001 0.000 0.341 337 I C -0.629 175.458 176.117 -0.050 0.000 1.457 337 I CA -0.861 60.420 61.300 -0.032 0.000 0.921 337 I CB -0.299 37.750 38.000 0.083 0.000 1.845 337 I HN 0.419 nan 8.210 nan 0.000 0.535 338 Y N 0.842 121.203 120.300 0.103 0.000 2.379 338 Y HA 0.007 4.556 4.550 -0.001 0.000 0.354 338 Y C 1.837 177.795 175.900 0.097 0.000 1.269 338 Y CA 0.029 58.182 58.100 0.089 0.000 1.532 338 Y CB 0.072 38.568 38.460 0.061 0.000 1.371 338 Y HN 0.255 nan 8.280 nan 0.000 0.666 339 N N 0.674 119.561 118.700 0.312 0.000 2.069 339 N HA -0.263 4.476 4.740 -0.001 0.000 0.196 339 N C 1.533 177.240 175.510 0.329 0.000 1.024 339 N CA 1.908 55.139 53.050 0.303 0.000 0.869 339 N CB -0.663 38.039 38.487 0.360 0.000 1.035 339 N HN 0.714 nan 8.380 nan 0.000 0.434 340 A N 0.261 123.190 122.820 0.182 0.000 2.251 340 A HA 0.174 4.493 4.320 -0.001 0.000 0.209 340 A C 0.549 178.122 177.584 -0.018 0.000 1.187 340 A CA -0.151 51.866 52.037 -0.032 0.000 0.823 340 A CB 0.121 18.931 19.000 -0.316 0.000 0.846 340 A HN 0.035 nan 8.150 nan 0.000 0.486 341 V N 3.427 123.362 119.914 0.035 0.000 2.485 341 V HA 0.137 4.256 4.120 -0.001 0.000 0.287 341 V C -1.954 174.134 176.094 -0.009 0.000 1.022 341 V CA -1.217 61.053 62.300 -0.048 0.000 1.067 341 V CB 0.574 32.339 31.823 -0.095 0.000 0.967 341 V HN 0.351 nan 8.190 nan 0.000 0.479 342 P HA 0.208 nan 4.420 nan 0.000 0.277 342 P C 0.966 178.292 177.300 0.043 0.000 1.240 342 P CA -0.316 62.802 63.100 0.030 0.000 0.798 342 P CB 1.438 33.150 31.700 0.020 0.000 0.979 343 I N 1.502 122.112 120.570 0.068 0.000 2.454 343 I HA -0.235 3.935 4.170 -0.001 0.000 0.254 343 I C 1.474 177.635 176.117 0.073 0.000 1.156 343 I CA 1.708 63.051 61.300 0.072 0.000 1.433 343 I CB -0.188 37.852 38.000 0.068 0.000 1.082 343 I HN 0.308 nan 8.210 nan 0.000 0.432 344 D N 0.969 121.413 120.400 0.073 0.000 2.312 344 D HA -0.123 4.516 4.640 -0.001 0.000 0.211 344 D C 1.949 178.304 176.300 0.090 0.000 0.964 344 D CA 1.092 55.141 54.000 0.082 0.000 0.877 344 D CB -0.388 40.466 40.800 0.091 0.000 0.924 344 D HN 0.368 nan 8.370 nan 0.000 0.515 345 A N 0.359 123.241 122.820 0.104 0.000 1.898 345 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 345 A C 2.430 180.156 177.584 0.236 0.000 1.181 345 A CA 1.282 53.386 52.037 0.111 0.000 0.620 345 A CB -0.991 17.981 19.000 -0.047 0.000 0.819 345 A HN 0.440 nan 8.150 nan 0.000 0.442 346 C N -0.663 118.773 119.300 0.226 0.000 2.446 346 C HA -0.040 4.419 4.460 -0.001 0.000 0.277 346 C C 2.546 177.601 174.990 0.109 0.000 1.275 346 C CA 0.842 60.005 59.018 0.242 0.000 1.727 346 C CB -1.339 26.495 27.740 0.157 0.000 2.010 346 C HN 0.627 nan 8.230 nan 0.000 0.486 347 I N 1.659 122.270 120.570 0.068 0.000 2.226 347 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 347 I C 2.790 178.913 176.117 0.009 0.000 1.100 347 I CA 1.648 62.967 61.300 0.031 0.000 1.374 347 I CB -0.608 37.413 38.000 0.035 0.000 1.057 347 I HN 0.282 nan 8.210 nan 0.000 0.413 348 A N 0.740 123.541 122.820 -0.032 0.000 1.908 348 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 348 A C 2.268 179.879 177.584 0.045 0.000 1.181 348 A CA 1.780 53.746 52.037 -0.118 0.000 0.627 348 A CB -0.855 17.706 19.000 -0.732 0.000 0.818 348 A HN 0.404 nan 8.150 nan 0.000 0.445 349 L N 0.009 121.294 121.223 0.103 0.000 2.046 349 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 349 L C 2.452 179.228 176.870 -0.157 0.000 1.077 349 L CA 2.478 57.256 54.840 -0.103 0.000 0.747 349 L CB -0.647 41.333 42.059 -0.132 0.000 0.896 349 L HN 0.510 nan 8.230 nan 0.000 0.432 350 R N -0.561 119.883 120.500 -0.092 0.000 2.083 350 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 350 R C 2.187 178.454 176.300 -0.055 0.000 1.137 350 R CA 1.761 57.800 56.100 -0.101 0.000 0.951 350 R CB -0.356 29.906 30.300 -0.063 0.000 0.851 350 R HN 0.483 nan 8.270 nan 0.000 0.434 351 E N 0.472 120.660 120.200 -0.019 0.000 2.085 351 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 351 E C 2.035 178.653 176.600 0.030 0.000 0.994 351 E CA 1.412 57.820 56.400 0.015 0.000 0.801 351 E CB -0.158 29.563 29.700 0.035 0.000 0.743 351 E HN 0.278 nan 8.360 nan 0.000 0.453 352 L N 0.559 121.779 121.223 -0.005 0.000 2.017 352 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 352 L C 2.323 179.274 176.870 0.134 0.000 1.073 352 L CA 1.680 56.516 54.840 -0.007 0.000 0.745 352 L CB -0.295 41.576 42.059 -0.314 0.000 0.894 352 L HN 0.112 nan 8.230 nan 0.000 0.432 353 M N -1.181 118.460 119.600 0.068 0.000 2.175 353 M HA -0.196 4.283 4.480 -0.001 0.000 0.264 353 M C 2.180 178.620 176.300 0.234 0.000 1.063 353 M CA 1.816 57.200 55.300 0.140 0.000 1.119 353 M CB -0.294 32.105 32.600 -0.334 0.000 1.377 353 M HN 0.276 nan 8.290 nan 0.000 0.415 354 I N -0.249 120.379 120.570 0.097 0.000 2.353 354 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 354 I C 2.430 178.574 176.117 0.045 0.000 1.119 354 I CA 0.824 62.160 61.300 0.059 0.000 1.417 354 I CB -0.392 37.618 38.000 0.017 0.000 1.078 354 I HN 0.334 nan 8.210 nan 0.000 0.421 355 Q N 0.102 119.954 119.800 0.086 0.000 2.123 355 Q HA -0.154 4.185 4.340 -0.001 0.000 0.199 355 Q C 2.128 178.180 176.000 0.088 0.000 0.966 355 Q CA 1.406 57.248 55.803 0.065 0.000 0.845 355 Q CB -0.785 28.003 28.738 0.082 0.000 0.907 355 Q HN 0.428 nan 8.270 nan 0.000 0.439 356 F N 2.553 122.547 119.950 0.073 0.000 2.095 356 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 356 F C 2.414 178.169 175.800 -0.076 0.000 1.104 356 F CA 1.819 59.892 58.000 0.121 0.000 1.232 356 F CB -0.028 39.201 39.000 0.381 0.000 0.987 356 F HN 0.010 nan 8.300 nan 0.000 0.475 357 K N 0.330 120.617 120.400 -0.188 0.000 2.026 357 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 357 K C 2.017 178.231 176.600 -0.643 0.000 1.048 357 K CA 2.026 57.715 56.287 -0.997 0.000 0.929 357 K CB -0.361 31.619 32.500 -0.867 0.000 0.713 357 K HN 0.353 nan 8.250 nan 0.000 0.439 358 E N -0.024 119.982 120.200 -0.323 0.000 2.204 358 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 358 E C 1.142 177.621 176.600 -0.202 0.000 0.990 358 E CA 0.806 57.074 56.400 -0.221 0.000 0.821 358 E CB 0.086 29.714 29.700 -0.121 0.000 0.750 358 E HN 0.344 nan 8.360 nan 0.000 0.477 359 N N -0.127 118.439 118.700 -0.223 0.000 2.280 359 N HA 0.105 4.844 4.740 -0.001 0.000 0.192 359 N C -0.144 175.211 175.510 -0.259 0.000 1.109 359 N CA 0.130 53.066 53.050 -0.189 0.000 0.855 359 N CB 0.624 39.029 38.487 -0.136 0.000 0.974 359 N HN 0.033 nan 8.380 nan 0.000 0.482 360 A N 0.000 122.613 122.820 -0.344 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.874 52.037 -0.271 0.000 0.836 360 A CB 0.000 18.881 19.000 -0.198 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486