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 2bhx_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 31.789 31.823 -0.057 0.000 1.184 2 K N 1.589 121.946 120.400 -0.072 0.000 2.156 2 K HA 0.316 4.635 4.320 -0.001 0.000 0.242 2 K C 0.106 176.605 176.600 -0.167 0.000 1.033 2 K CA 0.457 56.692 56.287 -0.087 0.000 0.878 2 K CB 0.598 33.060 32.500 -0.063 0.000 1.057 2 K HN 1.174 nan 8.250 nan 0.000 0.505 3 Q N 0.037 119.703 119.800 -0.223 0.000 2.340 3 Q HA 0.370 4.709 4.340 -0.001 0.000 0.249 3 Q C -0.792 174.804 176.000 -0.674 0.000 0.957 3 Q CA -0.819 54.688 55.803 -0.494 0.000 0.882 3 Q CB 1.090 29.505 28.738 -0.538 0.000 1.235 3 Q HN 0.298 nan 8.270 nan 0.000 0.439 4 V N 3.169 122.585 119.914 -0.829 0.000 2.531 4 V HA 0.455 4.574 4.120 -0.001 0.000 0.301 4 V C -1.212 174.352 176.094 -0.884 0.000 1.034 4 V CA -0.672 61.216 62.300 -0.686 0.000 0.865 4 V CB 1.156 32.778 31.823 -0.336 0.000 0.995 4 V HN 0.683 nan 8.190 nan 0.000 0.424 5 F N 3.082 122.865 119.950 -0.278 0.000 2.460 5 F HA 0.479 5.006 4.527 -0.001 0.000 0.341 5 F C 0.362 176.082 175.800 -0.134 0.000 1.130 5 F CA -0.655 57.184 58.000 -0.268 0.000 0.962 5 F CB 1.413 40.185 39.000 -0.380 0.000 1.171 5 F HN 0.382 nan 8.300 nan 0.000 0.436 6 N N 3.691 122.325 118.700 -0.111 0.000 2.645 6 N HA 0.207 4.946 4.740 -0.001 0.000 0.233 6 N C -0.654 174.758 175.510 -0.163 0.000 1.058 6 N CA -0.282 52.724 53.050 -0.073 0.000 0.942 6 N CB 0.007 38.440 38.487 -0.089 0.000 1.210 6 N HN 0.491 nan 8.380 nan 0.000 0.512 7 F N 0.915 120.949 119.950 0.139 0.000 2.730 7 F HA 0.301 4.827 4.527 -0.001 0.000 0.295 7 F C 0.765 176.632 175.800 0.112 0.000 1.143 7 F CA -0.719 57.355 58.000 0.123 0.000 1.367 7 F CB -0.057 39.031 39.000 0.147 0.000 0.970 7 F HN 0.228 nan 8.300 nan 0.000 0.514 8 N N 0.778 119.608 118.700 0.218 0.000 2.395 8 N HA 0.048 4.787 4.740 -0.001 0.000 0.246 8 N C 1.063 176.736 175.510 0.273 0.000 1.246 8 N CA 0.439 53.610 53.050 0.201 0.000 0.879 8 N CB 1.233 39.802 38.487 0.137 0.000 1.098 8 N HN 0.264 nan 8.380 nan 0.000 0.444 9 A N 0.844 123.823 122.820 0.264 0.000 2.218 9 A HA 0.379 4.698 4.320 -0.001 0.000 0.209 9 A C 0.764 178.560 177.584 0.353 0.000 1.168 9 A CA 0.775 53.029 52.037 0.362 0.000 0.804 9 A CB -0.146 19.019 19.000 0.275 0.000 0.834 9 A HN 0.725 nan 8.150 nan 0.000 0.482 10 G N 0.169 109.090 108.800 0.201 0.000 1.980 10 G HA2 0.384 4.343 3.960 -0.001 0.000 0.198 10 G HA3 0.384 4.343 3.960 -0.001 0.000 0.198 10 G C -3.079 171.856 174.900 0.059 0.000 1.587 10 G CA -0.786 44.359 45.100 0.076 0.000 0.975 10 G HN 0.083 nan 8.290 nan 0.000 0.682 11 P HA 0.518 nan 4.420 nan 0.000 0.271 11 P C 0.394 177.705 177.300 0.019 0.000 1.238 11 P CA 0.057 63.148 63.100 -0.015 0.000 0.794 11 P CB 0.825 32.516 31.700 -0.015 0.000 0.959 12 S N -1.468 114.226 115.700 -0.012 0.000 2.776 12 S HA 0.753 5.222 4.470 -0.001 0.000 0.292 12 S C -0.815 173.784 174.600 -0.003 0.000 1.187 12 S CA -0.848 57.381 58.200 0.047 0.000 0.834 12 S CB 0.735 64.008 63.200 0.123 0.000 1.199 12 S HN 0.532 nan 8.310 nan 0.000 0.514 13 A N 0.240 123.067 122.820 0.012 0.000 2.531 13 A HA 0.521 4.840 4.320 -0.001 0.000 0.236 13 A C -0.546 176.971 177.584 -0.112 0.000 1.062 13 A CA 0.133 52.134 52.037 -0.060 0.000 0.760 13 A CB -0.707 18.246 19.000 -0.078 0.000 0.995 13 A HN 0.654 nan 8.150 nan 0.000 0.501 14 L N 3.014 124.140 121.223 -0.162 0.000 2.322 14 L HA 0.550 4.889 4.340 -0.001 0.000 0.269 14 L C -1.966 174.678 176.870 -0.375 0.000 1.012 14 L CA -1.681 53.011 54.840 -0.247 0.000 0.815 14 L CB 1.397 43.333 42.059 -0.204 0.000 1.295 14 L HN 0.486 nan 8.230 nan 0.000 0.438 15 P HA 0.127 nan 4.420 nan 0.000 0.276 15 P C 0.031 177.023 177.300 -0.512 0.000 1.243 15 P CA -0.419 62.147 63.100 -0.889 0.000 0.768 15 P CB 0.794 31.276 31.700 -2.029 0.000 0.856 16 K N 4.250 124.452 120.400 -0.330 0.000 2.077 16 K HA -0.161 4.158 4.320 -0.001 0.000 0.213 16 K C -0.808 175.703 176.600 -0.148 0.000 1.051 16 K CA 2.151 58.327 56.287 -0.185 0.000 0.929 16 K CB -2.075 30.356 32.500 -0.115 0.000 0.715 16 K HN 0.430 nan 8.250 nan 0.000 0.451 17 P HA -0.106 nan 4.420 nan 0.000 0.218 17 P C 1.031 178.291 177.300 -0.067 0.000 1.148 17 P CA 1.599 64.670 63.100 -0.049 0.000 0.822 17 P CB -0.062 31.665 31.700 0.045 0.000 0.784 18 A N -0.817 121.912 122.820 -0.151 0.000 1.930 18 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 18 A C 2.190 179.714 177.584 -0.100 0.000 1.175 18 A CA 1.218 53.172 52.037 -0.139 0.000 0.627 18 A CB -1.514 17.361 19.000 -0.207 0.000 0.815 18 A HN 0.133 nan 8.150 nan 0.000 0.443 19 L N -0.940 120.226 121.223 -0.096 0.000 2.109 19 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 19 L C 2.537 179.414 176.870 0.011 0.000 1.086 19 L CA 1.236 56.056 54.840 -0.033 0.000 0.760 19 L CB -0.389 41.638 42.059 -0.053 0.000 0.910 19 L HN 0.452 nan 8.230 nan 0.000 0.437 20 E N -0.274 119.923 120.200 -0.005 0.000 2.072 20 E HA -0.238 4.111 4.350 -0.001 0.000 0.191 20 E C 2.207 178.839 176.600 0.053 0.000 0.985 20 E CA 0.778 57.190 56.400 0.019 0.000 0.801 20 E CB -0.035 29.669 29.700 0.007 0.000 0.750 20 E HN 0.299 nan 8.360 nan 0.000 0.452 21 R N 0.923 121.455 120.500 0.053 0.000 2.073 21 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 21 R C 2.287 178.690 176.300 0.173 0.000 1.134 21 R CA 1.445 57.603 56.100 0.096 0.000 0.952 21 R CB -0.263 30.077 30.300 0.067 0.000 0.850 21 R HN 0.143 nan 8.270 nan 0.000 0.433 22 A N 0.855 123.786 122.820 0.184 0.000 1.908 22 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 22 A C 2.135 179.867 177.584 0.247 0.000 1.181 22 A CA 1.703 53.943 52.037 0.338 0.000 0.627 22 A CB -0.717 18.501 19.000 0.363 0.000 0.818 22 A HN 0.631 nan 8.150 nan 0.000 0.445 23 Q N -0.270 119.623 119.800 0.156 0.000 2.050 23 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 23 Q C 2.169 178.225 176.000 0.093 0.000 0.980 23 Q CA 2.065 57.930 55.803 0.104 0.000 0.840 23 Q CB -0.186 28.589 28.738 0.063 0.000 0.898 23 Q HN 0.699 nan 8.270 nan 0.000 0.424 24 K N 0.463 120.921 120.400 0.097 0.000 2.097 24 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 24 K C 1.156 177.816 176.600 0.101 0.000 1.049 24 K CA 1.686 58.023 56.287 0.083 0.000 0.933 24 K CB 0.026 32.573 32.500 0.078 0.000 0.717 24 K HN 0.397 nan 8.250 nan 0.000 0.442 25 E N 0.494 120.785 120.200 0.151 0.000 2.496 25 E HA -0.007 4.342 4.350 -0.001 0.000 0.200 25 E C 1.335 178.026 176.600 0.153 0.000 1.016 25 E CA -0.180 56.324 56.400 0.172 0.000 0.962 25 E CB 0.182 30.044 29.700 0.270 0.000 1.071 25 E HN 0.154 nan 8.360 nan 0.000 0.457 26 L N 0.523 121.808 121.223 0.103 0.000 2.141 26 L HA -0.048 4.291 4.340 -0.001 0.000 0.209 26 L C 1.848 178.727 176.870 0.015 0.000 1.094 26 L CA 1.493 56.364 54.840 0.051 0.000 0.763 26 L CB 0.013 42.087 42.059 0.025 0.000 0.908 26 L HN 0.316 nan 8.230 nan 0.000 0.437 27 L N -1.526 119.716 121.223 0.031 0.000 2.463 27 L HA 0.157 4.496 4.340 -0.001 0.000 0.219 27 L C 0.244 177.140 176.870 0.043 0.000 1.088 27 L CA 0.119 54.970 54.840 0.018 0.000 0.849 27 L CB -0.150 41.915 42.059 0.010 0.000 1.012 27 L HN 0.298 nan 8.230 nan 0.000 0.468 28 N N 0.157 118.901 118.700 0.074 0.000 2.607 28 N HA 0.152 4.891 4.740 -0.001 0.000 0.271 28 N C -1.560 174.025 175.510 0.125 0.000 1.142 28 N CA -0.420 52.677 53.050 0.079 0.000 0.810 28 N CB 0.779 39.290 38.487 0.041 0.000 1.306 28 N HN -0.052 nan 8.380 nan 0.000 0.536 29 F N 3.912 123.860 119.950 -0.003 0.000 2.410 29 F HA 0.436 4.962 4.527 -0.001 0.000 0.349 29 F C 1.188 177.002 175.800 0.024 0.000 1.117 29 F CA -0.370 57.633 58.000 0.005 0.000 1.104 29 F CB 0.491 39.469 39.000 -0.036 0.000 1.122 29 F HN 0.732 nan 8.300 nan 0.000 0.483 30 N N 4.862 123.104 118.700 -0.762 0.000 2.727 30 N HA -0.262 4.478 4.740 -0.001 0.000 0.249 30 N C -0.386 174.967 175.510 -0.261 0.000 1.048 30 N CA 0.928 53.600 53.050 -0.629 0.000 0.714 30 N CB -0.762 37.166 38.487 -0.933 0.000 0.959 30 N HN 0.951 nan 8.380 nan 0.000 0.544 31 D N -2.265 118.045 120.400 -0.151 0.000 3.039 31 D HA -0.206 4.433 4.640 -0.001 0.000 0.222 31 D C 1.208 177.484 176.300 -0.040 0.000 1.179 31 D CA 1.649 55.607 54.000 -0.070 0.000 0.880 31 D CB -1.557 39.204 40.800 -0.065 0.000 1.115 31 D HN 0.788 nan 8.370 nan 0.000 0.416 32 T N -3.119 111.419 114.554 -0.027 0.000 3.088 32 T HA -0.084 4.266 4.350 -0.001 0.000 0.259 32 T C 1.098 175.812 174.700 0.023 0.000 1.122 32 T CA 0.855 62.962 62.100 0.012 0.000 1.095 32 T CB 0.361 69.262 68.868 0.054 0.000 0.930 32 T HN 0.088 nan 8.240 nan 0.000 0.508 33 Q N -0.572 119.242 119.800 0.023 0.000 2.460 33 Q HA -0.141 4.198 4.340 -0.001 0.000 0.248 33 Q C -0.286 175.733 176.000 0.032 0.000 0.847 33 Q CA 1.072 56.889 55.803 0.024 0.000 1.214 33 Q CB -2.705 26.040 28.738 0.012 0.000 1.523 33 Q HN 0.675 nan 8.270 nan 0.000 0.602 34 M N -0.596 119.037 119.600 0.056 0.000 2.591 34 M HA 0.449 4.928 4.480 -0.001 0.000 0.306 34 M C 0.338 176.686 176.300 0.080 0.000 1.190 34 M CA -0.599 54.733 55.300 0.052 0.000 0.889 34 M CB 2.313 34.944 32.600 0.052 0.000 1.728 34 M HN 0.042 nan 8.290 nan 0.000 0.458 35 S N 0.352 116.069 115.700 0.028 0.000 2.573 35 S HA 0.082 4.551 4.470 -0.001 0.000 0.277 35 S C 0.956 175.537 174.600 -0.033 0.000 1.346 35 S CA -0.398 57.798 58.200 -0.008 0.000 1.034 35 S CB 0.990 64.145 63.200 -0.074 0.000 0.879 35 S HN 0.630 nan 8.310 nan 0.000 0.528 36 V N 5.601 125.401 119.914 -0.190 0.000 2.594 36 V HA -0.121 3.998 4.120 -0.001 0.000 0.253 36 V C 1.971 177.977 176.094 -0.147 0.000 1.069 36 V CA 2.107 64.207 62.300 -0.333 0.000 1.082 36 V CB -0.519 30.717 31.823 -0.978 0.000 0.680 36 V HN 0.963 nan 8.190 nan 0.000 0.469 37 M N -0.796 118.734 119.600 -0.117 0.000 2.549 37 M HA -0.075 4.404 4.480 -0.001 0.000 0.260 37 M C 1.525 177.772 176.300 -0.087 0.000 1.076 37 M CA 1.415 56.654 55.300 -0.101 0.000 1.090 37 M CB -0.063 32.425 32.600 -0.188 0.000 1.418 37 M HN 0.406 nan 8.290 nan 0.000 0.486 38 E N -0.256 119.907 120.200 -0.062 0.000 2.498 38 E HA 0.219 4.569 4.350 -0.001 0.000 0.203 38 E C -0.144 176.448 176.600 -0.014 0.000 1.013 38 E CA -0.170 56.207 56.400 -0.038 0.000 0.927 38 E CB 0.584 30.268 29.700 -0.027 0.000 1.012 38 E HN 0.415 nan 8.360 nan 0.000 0.482 39 L N 0.844 122.063 121.223 -0.006 0.000 2.421 39 L HA 0.227 4.566 4.340 -0.001 0.000 0.263 39 L C 0.654 177.528 176.870 0.005 0.000 1.122 39 L CA -0.592 54.265 54.840 0.028 0.000 0.804 39 L CB 1.274 43.390 42.059 0.095 0.000 1.150 39 L HN -0.064 nan 8.230 nan 0.000 0.457 40 S N 0.119 115.829 115.700 0.016 0.000 2.564 40 S HA 0.017 4.487 4.470 -0.001 0.000 0.278 40 S C 1.173 175.765 174.600 -0.014 0.000 1.333 40 S CA -0.606 57.587 58.200 -0.012 0.000 1.048 40 S CB 0.363 63.522 63.200 -0.068 0.000 0.900 40 S HN 0.730 nan 8.310 nan 0.000 0.505 41 H N 4.321 123.313 119.070 -0.129 0.000 2.556 41 H HA 0.224 4.779 4.556 -0.002 0.000 0.268 41 H C 0.839 176.240 175.328 0.123 0.000 0.996 41 H CA 0.050 56.018 56.048 -0.134 0.000 1.157 41 H CB -0.102 29.490 29.762 -0.284 0.000 1.355 41 H HN 0.444 nan 8.280 nan 0.000 0.597 42 R N 1.354 121.679 120.500 -0.291 0.000 2.334 42 R HA 0.078 4.417 4.340 -0.001 0.000 0.216 42 R C 0.801 177.084 176.300 -0.028 0.000 0.905 42 R CA 0.358 56.357 56.100 -0.168 0.000 1.064 42 R CB -0.014 30.131 30.300 -0.259 0.000 1.046 42 R HN 0.415 nan 8.270 nan 0.000 0.508 43 S N 0.357 116.077 115.700 0.033 0.000 2.579 43 S HA -0.032 4.437 4.470 -0.001 0.000 0.275 43 S C 1.219 175.886 174.600 0.111 0.000 1.345 43 S CA -0.378 57.867 58.200 0.075 0.000 1.031 43 S CB 1.633 64.897 63.200 0.107 0.000 0.892 43 S HN 0.363 nan 8.310 nan 0.000 0.529 44 Q N 1.909 121.758 119.800 0.082 0.000 2.230 44 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 44 Q C 1.697 177.764 176.000 0.113 0.000 0.963 44 Q CA 1.582 57.432 55.803 0.078 0.000 0.866 44 Q CB -0.408 28.360 28.738 0.049 0.000 0.931 44 Q HN 0.769 nan 8.270 nan 0.000 0.452 45 S N 0.008 115.800 115.700 0.154 0.000 2.368 45 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 45 S C 1.449 176.245 174.600 0.327 0.000 1.029 45 S CA 1.136 59.477 58.200 0.235 0.000 0.988 45 S CB -0.452 62.922 63.200 0.290 0.000 0.838 45 S HN 0.587 nan 8.310 nan 0.000 0.462 46 Y N 2.431 122.849 120.300 0.197 0.000 2.200 46 Y HA -0.065 4.484 4.550 -0.002 0.000 0.290 46 Y C 2.170 178.176 175.900 0.176 0.000 1.137 46 Y CA 1.460 59.662 58.100 0.169 0.000 1.163 46 Y CB -0.373 38.156 38.460 0.115 0.000 0.988 46 Y HN 0.255 nan 8.280 nan 0.000 0.518 47 E N 0.032 120.240 120.200 0.015 0.000 2.153 47 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 47 E C 2.036 178.621 176.600 -0.025 0.000 0.988 47 E CA 1.319 57.690 56.400 -0.049 0.000 0.811 47 E CB -0.204 29.523 29.700 0.044 0.000 0.746 47 E HN 0.646 nan 8.360 nan 0.000 0.466 48 E N 0.707 120.918 120.200 0.018 0.000 2.085 48 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 48 E C 2.148 178.766 176.600 0.030 0.000 0.994 48 E CA 1.167 57.594 56.400 0.046 0.000 0.801 48 E CB 0.173 29.922 29.700 0.082 0.000 0.743 48 E HN 0.015 nan 8.360 nan 0.000 0.453 49 V N 0.157 120.066 119.914 -0.009 0.000 2.295 49 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 49 V C 2.259 178.299 176.094 -0.089 0.000 1.049 49 V CA 2.367 64.652 62.300 -0.025 0.000 1.024 49 V CB -0.700 31.110 31.823 -0.022 0.000 0.648 49 V HN 0.458 nan 8.190 nan 0.000 0.447 50 H N 0.444 119.296 119.070 -0.364 0.000 2.321 50 H HA -0.216 4.339 4.556 -0.002 0.000 0.300 50 H C 2.253 177.622 175.328 0.069 0.000 1.087 50 H CA 2.273 58.228 56.048 -0.155 0.000 1.319 50 H CB 0.017 29.622 29.762 -0.262 0.000 1.379 50 H HN 0.456 nan 8.280 nan 0.000 0.501 51 E N 0.304 120.566 120.200 0.103 0.000 2.077 51 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 51 E C 2.479 179.094 176.600 0.026 0.000 0.989 51 E CA 1.575 58.009 56.400 0.057 0.000 0.800 51 E CB -0.244 29.509 29.700 0.088 0.000 0.746 51 E HN 0.687 nan 8.360 nan 0.000 0.452 52 Q N -0.448 119.369 119.800 0.028 0.000 2.124 52 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 52 Q C 2.042 178.056 176.000 0.023 0.000 0.977 52 Q CA 1.718 57.535 55.803 0.022 0.000 0.850 52 Q CB -0.333 28.420 28.738 0.025 0.000 0.901 52 Q HN 0.382 nan 8.270 nan 0.000 0.429 53 A N 0.376 123.214 122.820 0.030 0.000 1.902 53 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 53 A C 1.945 179.633 177.584 0.174 0.000 1.181 53 A CA 1.685 53.758 52.037 0.059 0.000 0.623 53 A CB -0.578 18.396 19.000 -0.044 0.000 0.818 53 A HN 0.536 nan 8.150 nan 0.000 0.443 54 Q N -0.439 119.456 119.800 0.157 0.000 2.050 54 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 54 Q C 1.870 177.872 176.000 0.003 0.000 0.980 54 Q CA 1.612 57.425 55.803 0.017 0.000 0.840 54 Q CB -0.188 28.466 28.738 -0.140 0.000 0.898 54 Q HN 0.644 nan 8.270 nan 0.000 0.424 55 N N 0.332 119.035 118.700 0.005 0.000 2.188 55 N HA -0.096 4.643 4.740 -0.001 0.000 0.184 55 N C 1.771 177.281 175.510 0.000 0.000 1.018 55 N CA 0.851 53.901 53.050 -0.001 0.000 0.858 55 N CB -0.166 38.323 38.487 0.004 0.000 0.989 55 N HN 0.193 nan 8.380 nan 0.000 0.426 56 L N 0.535 121.762 121.223 0.007 0.000 2.017 56 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 56 L C 2.264 179.133 176.870 -0.002 0.000 1.073 56 L CA 0.817 55.657 54.840 0.000 0.000 0.745 56 L CB -0.410 41.649 42.059 -0.001 0.000 0.894 56 L HN 0.117 nan 8.230 nan 0.000 0.432 57 L N -0.680 120.551 121.223 0.013 0.000 2.012 57 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 57 L C 2.862 179.719 176.870 -0.022 0.000 1.073 57 L CA 1.317 56.159 54.840 0.004 0.000 0.748 57 L CB -0.372 41.705 42.059 0.031 0.000 0.891 57 L HN 0.209 nan 8.230 nan 0.000 0.431 58 R N -0.078 120.408 120.500 -0.024 0.000 2.094 58 R HA -0.262 4.077 4.340 -0.001 0.000 0.239 58 R C 2.302 178.584 176.300 -0.031 0.000 1.137 58 R CA 2.195 58.275 56.100 -0.033 0.000 0.943 58 R CB -0.225 30.060 30.300 -0.024 0.000 0.850 58 R HN 0.407 nan 8.270 nan 0.000 0.433 59 E N 0.182 120.369 120.200 -0.022 0.000 2.072 59 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 59 E C 2.058 178.642 176.600 -0.027 0.000 0.985 59 E CA 1.114 57.501 56.400 -0.022 0.000 0.801 59 E CB -0.055 29.634 29.700 -0.017 0.000 0.750 59 E HN 0.387 nan 8.360 nan 0.000 0.452 60 L N 0.399 121.605 121.223 -0.029 0.000 2.093 60 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 60 L C 2.298 179.148 176.870 -0.034 0.000 1.085 60 L CA 0.803 55.623 54.840 -0.032 0.000 0.755 60 L CB -0.063 41.978 42.059 -0.030 0.000 0.904 60 L HN 0.242 nan 8.230 nan 0.000 0.435 61 L N -0.930 120.267 121.223 -0.042 0.000 2.607 61 L HA 0.088 4.427 4.340 -0.001 0.000 0.228 61 L C 0.205 177.040 176.870 -0.058 0.000 1.123 61 L CA -0.055 54.753 54.840 -0.053 0.000 0.890 61 L CB 0.039 42.051 42.059 -0.078 0.000 1.103 61 L HN 0.288 nan 8.230 nan 0.000 0.468 62 Q N 0.962 120.733 119.800 -0.049 0.000 2.447 62 Q HA -0.193 4.146 4.340 -0.001 0.000 0.348 62 Q C -0.346 175.609 176.000 -0.075 0.000 1.421 62 Q CA 0.463 56.238 55.803 -0.046 0.000 0.978 62 Q CB -1.669 27.050 28.738 -0.031 0.000 1.191 62 Q HN 0.463 nan 8.270 nan 0.000 0.371 63 I N 1.388 121.904 120.570 -0.089 0.000 2.471 63 I HA 0.167 4.336 4.170 -0.001 0.000 0.286 63 I C -1.615 174.457 176.117 -0.075 0.000 1.079 63 I CA -2.029 59.185 61.300 -0.144 0.000 1.398 63 I CB 0.418 38.340 38.000 -0.130 0.000 1.403 63 I HN 0.049 nan 8.210 nan 0.000 0.530 64 P HA 0.057 nan 4.420 nan 0.000 0.269 64 P C 0.028 177.418 177.300 0.149 0.000 1.215 64 P CA -0.192 62.954 63.100 0.077 0.000 0.780 64 P CB 0.431 32.239 31.700 0.179 0.000 0.898 65 N N 1.282 120.042 118.700 0.101 0.000 2.519 65 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 65 N C 0.662 176.219 175.510 0.079 0.000 1.062 65 N CA 0.989 54.083 53.050 0.074 0.000 0.910 65 N CB -0.502 38.010 38.487 0.042 0.000 0.958 65 N HN 0.557 nan 8.380 nan 0.000 0.445 66 D N -1.312 119.157 120.400 0.115 0.000 2.342 66 D HA -0.053 4.586 4.640 -0.001 0.000 0.221 66 D C -0.375 175.866 176.300 -0.098 0.000 1.101 66 D CA -0.254 53.746 54.000 0.000 0.000 0.837 66 D CB -0.444 40.326 40.800 -0.049 0.000 0.938 66 D HN 0.102 nan 8.370 nan 0.000 0.508 67 Y N 0.734 121.017 120.300 -0.029 0.000 2.446 67 Y HA 0.415 4.964 4.550 -0.002 0.000 0.338 67 Y C 0.485 176.354 175.900 -0.052 0.000 1.055 67 Y CA -0.994 57.081 58.100 -0.042 0.000 1.101 67 Y CB 1.716 40.151 38.460 -0.043 0.000 1.221 67 Y HN -0.171 nan 8.280 nan 0.000 0.460 68 Q N 2.215 122.056 119.800 0.068 0.000 2.348 68 Q HA 0.653 4.992 4.340 -0.001 0.000 0.271 68 Q C -1.597 174.383 176.000 -0.033 0.000 1.067 68 Q CA -0.759 55.046 55.803 0.004 0.000 0.839 68 Q CB 1.446 30.172 28.738 -0.019 0.000 1.354 68 Q HN 0.727 nan 8.270 nan 0.000 0.447 69 I N 4.282 124.777 120.570 -0.125 0.000 2.312 69 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 69 I C -0.669 175.210 176.117 -0.395 0.000 1.008 69 I CA -0.457 60.699 61.300 -0.240 0.000 1.226 69 I CB 0.863 38.683 38.000 -0.300 0.000 1.371 69 I HN 0.456 nan 8.210 nan 0.000 0.468 70 L N 6.323 127.380 121.223 -0.276 0.000 2.334 70 L HA 0.545 4.884 4.340 -0.001 0.000 0.275 70 L C -0.875 175.867 176.870 -0.213 0.000 1.036 70 L CA -0.510 54.196 54.840 -0.223 0.000 0.807 70 L CB 1.253 43.306 42.059 -0.009 0.000 1.231 70 L HN 0.443 nan 8.230 nan 0.000 0.438 71 F N 3.473 123.439 119.950 0.027 0.000 2.382 71 F HA 0.524 5.050 4.527 -0.001 0.000 0.361 71 F C -0.182 175.612 175.800 -0.010 0.000 1.109 71 F CA -0.677 57.330 58.000 0.011 0.000 1.031 71 F CB 1.232 40.256 39.000 0.040 0.000 1.234 71 F HN 0.154 nan 8.300 nan 0.000 0.445 72 L N 2.966 124.258 121.223 0.115 0.000 2.319 72 L HA 0.494 4.833 4.340 -0.001 0.000 0.267 72 L C -0.336 176.514 176.870 -0.035 0.000 1.011 72 L CA -1.049 53.763 54.840 -0.047 0.000 0.818 72 L CB 2.268 44.239 42.059 -0.147 0.000 1.316 72 L HN 0.552 nan 8.230 nan 0.000 0.432 73 Q N -0.057 119.703 119.800 -0.066 0.000 2.199 73 Q HA 0.515 4.854 4.340 -0.001 0.000 0.232 73 Q C 0.638 176.593 176.000 -0.075 0.000 0.969 73 Q CA 0.239 56.011 55.803 -0.052 0.000 0.925 73 Q CB 1.368 30.084 28.738 -0.037 0.000 1.198 73 Q HN 0.913 nan 8.270 nan 0.000 0.494 74 G N -0.670 108.090 108.800 -0.068 0.000 2.231 74 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.206 74 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.206 74 G C 0.408 175.246 174.900 -0.103 0.000 0.996 74 G CA -0.155 44.897 45.100 -0.080 0.000 0.645 74 G HN 1.277 nan 8.290 nan 0.000 0.498 75 G N -0.732 108.005 108.800 -0.106 0.000 2.829 75 G HA2 0.319 4.279 3.960 -0.001 0.000 0.628 75 G HA3 0.319 4.279 3.960 -0.001 0.000 0.628 75 G C 1.116 175.896 174.900 -0.201 0.000 1.412 75 G CA 0.964 45.981 45.100 -0.138 0.000 0.864 75 G HN 1.863 nan 8.290 nan 0.000 0.544 76 A N -0.301 122.371 122.820 -0.248 0.000 1.972 76 A HA 0.160 4.479 4.320 -0.001 0.000 0.219 76 A C 2.771 179.912 177.584 -0.739 0.000 1.169 76 A CA 2.811 54.662 52.037 -0.309 0.000 0.635 76 A CB -0.631 18.218 19.000 -0.251 0.000 0.810 76 A HN 1.585 nan 8.150 nan 0.000 0.446 77 S N -0.544 114.745 115.700 -0.685 0.000 2.383 77 S HA -0.154 4.315 4.470 -0.001 0.000 0.229 77 S C 1.794 176.149 174.600 -0.407 0.000 1.030 77 S CA 1.471 59.234 58.200 -0.728 0.000 1.002 77 S CB -0.368 62.708 63.200 -0.207 0.000 0.829 77 S HN 0.501 nan 8.310 nan 0.000 0.467 78 L N 1.804 122.867 121.223 -0.267 0.000 2.141 78 L HA -0.023 4.316 4.340 -0.001 0.000 0.209 78 L C 2.137 178.892 176.870 -0.191 0.000 1.094 78 L CA 1.572 56.313 54.840 -0.166 0.000 0.763 78 L CB -0.605 41.373 42.059 -0.137 0.000 0.908 78 L HN 0.131 nan 8.230 nan 0.000 0.437 79 Q N -0.796 118.811 119.800 -0.322 0.000 2.224 79 Q HA -0.142 4.198 4.340 -0.001 0.000 0.203 79 Q C 2.271 178.151 176.000 -0.200 0.000 0.970 79 Q CA 1.553 57.118 55.803 -0.395 0.000 0.865 79 Q CB -0.466 27.735 28.738 -0.895 0.000 0.922 79 Q HN 0.609 nan 8.270 nan 0.000 0.445 80 F N -0.153 119.709 119.950 -0.147 0.000 2.202 80 F HA -0.232 4.294 4.527 -0.001 0.000 0.301 80 F C 2.489 178.277 175.800 -0.020 0.000 1.082 80 F CA 1.117 59.098 58.000 -0.032 0.000 1.313 80 F CB -0.008 39.023 39.000 0.052 0.000 1.024 80 F HN 0.135 nan 8.300 nan 0.000 0.495 81 T N -0.698 113.944 114.554 0.148 0.000 3.033 81 T HA 0.019 4.368 4.350 -0.001 0.000 0.248 81 T C 1.853 176.577 174.700 0.041 0.000 1.040 81 T CA 0.270 62.424 62.100 0.090 0.000 1.133 81 T CB -0.022 68.884 68.868 0.064 0.000 0.895 81 T HN 0.084 nan 8.240 nan 0.000 0.465 82 M N 0.700 120.288 119.600 -0.020 0.000 2.202 82 M HA -0.013 4.466 4.480 -0.001 0.000 0.262 82 M C 2.101 178.443 176.300 0.069 0.000 1.063 82 M CA 1.305 56.561 55.300 -0.074 0.000 1.097 82 M CB -0.323 32.137 32.600 -0.234 0.000 1.382 82 M HN 0.320 nan 8.290 nan 0.000 0.413 83 L N 1.572 122.858 121.223 0.104 0.000 1.988 83 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 83 L C -0.856 176.073 176.870 0.100 0.000 1.071 83 L CA 2.059 56.960 54.840 0.102 0.000 0.744 83 L CB -1.874 40.134 42.059 -0.086 0.000 0.893 83 L HN 0.031 nan 8.230 nan 0.000 0.433 84 P HA -0.214 nan 4.420 nan 0.000 0.218 84 P C 2.038 179.442 177.300 0.173 0.000 1.149 84 P CA 1.747 65.001 63.100 0.256 0.000 0.817 84 P CB -0.259 31.606 31.700 0.274 0.000 0.785 85 M N -0.726 118.943 119.600 0.115 0.000 2.202 85 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 85 M C 1.705 178.057 176.300 0.087 0.000 1.063 85 M CA 1.681 57.027 55.300 0.076 0.000 1.097 85 M CB -0.280 32.334 32.600 0.024 0.000 1.382 85 M HN -0.071 nan 8.290 nan 0.000 0.413 86 N N -0.786 117.995 118.700 0.134 0.000 2.402 86 N HA 0.058 4.797 4.740 -0.001 0.000 0.174 86 N C 1.396 176.992 175.510 0.143 0.000 1.027 86 N CA 0.916 54.059 53.050 0.155 0.000 0.891 86 N CB 0.481 39.153 38.487 0.308 0.000 1.016 86 N HN 0.381 nan 8.380 nan 0.000 0.439 87 L N 0.348 121.675 121.223 0.174 0.000 2.672 87 L HA 0.216 4.555 4.340 -0.001 0.000 0.236 87 L C 0.074 177.075 176.870 0.219 0.000 1.092 87 L CA -0.054 54.900 54.840 0.189 0.000 0.887 87 L CB 0.540 42.733 42.059 0.224 0.000 1.168 87 L HN 0.015 nan 8.230 nan 0.000 0.502 88 L N 2.405 123.775 121.223 0.244 0.000 2.387 88 L HA 0.183 4.522 4.340 -0.001 0.000 0.267 88 L C 0.642 177.571 176.870 0.098 0.000 1.197 88 L CA 0.162 55.109 54.840 0.178 0.000 1.070 88 L CB -0.241 41.944 42.059 0.210 0.000 1.349 88 L HN 0.072 nan 8.230 nan 0.000 0.422 89 T N 0.342 114.937 114.554 0.068 0.000 2.881 89 T HA 0.670 5.019 4.350 -0.001 0.000 0.278 89 T C 0.474 175.192 174.700 0.029 0.000 0.982 89 T CA -0.421 61.706 62.100 0.046 0.000 0.989 89 T CB 0.619 69.509 68.868 0.038 0.000 1.058 89 T HN 0.643 nan 8.240 nan 0.000 0.529 90 K N -0.295 120.120 120.400 0.024 0.000 2.511 90 K HA 0.454 4.773 4.320 -0.001 0.000 0.280 90 K C 1.520 178.127 176.600 0.011 0.000 1.008 90 K CA 0.161 56.458 56.287 0.017 0.000 1.050 90 K CB -1.438 31.071 32.500 0.015 0.000 0.889 90 K HN 2.181 nan 8.250 nan 0.000 0.484 91 G N 0.727 109.531 108.800 0.007 0.000 2.176 91 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.253 91 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.253 91 G C 0.593 175.490 174.900 -0.006 0.000 0.979 91 G CA 1.466 46.567 45.100 0.002 0.000 0.641 91 G HN 1.987 nan 8.290 nan 0.000 0.530 92 T N -1.369 113.180 114.554 -0.008 0.000 2.948 92 T HA 0.802 5.151 4.350 -0.001 0.000 0.285 92 T C -0.087 174.588 174.700 -0.042 0.000 1.019 92 T CA -0.826 61.257 62.100 -0.028 0.000 1.013 92 T CB 2.507 71.358 68.868 -0.028 0.000 1.117 92 T HN 0.587 nan 8.240 nan 0.000 0.533 93 I N 0.549 121.067 120.570 -0.087 0.000 2.498 93 I HA 0.514 4.683 4.170 -0.001 0.000 0.290 93 I C 0.577 176.553 176.117 -0.234 0.000 1.032 93 I CA -1.213 60.033 61.300 -0.090 0.000 1.073 93 I CB 2.174 40.142 38.000 -0.054 0.000 1.251 93 I HN 0.961 nan 8.210 nan 0.000 0.426 94 G N 3.811 112.509 108.800 -0.171 0.000 2.393 94 G HA2 0.196 4.155 3.960 -0.001 0.000 0.311 94 G HA3 0.196 4.155 3.960 -0.001 0.000 0.311 94 G C -0.525 174.354 174.900 -0.034 0.000 1.067 94 G CA -0.247 44.634 45.100 -0.364 0.000 1.000 94 G HN 0.510 nan 8.290 nan 0.000 0.422 95 N N 1.443 119.993 118.700 -0.252 0.000 2.426 95 N HA 0.421 5.161 4.740 -0.001 0.000 0.275 95 N C -1.397 174.061 175.510 -0.086 0.000 1.019 95 N CA -0.447 52.616 53.050 0.022 0.000 0.941 95 N CB 0.832 39.350 38.487 0.052 0.000 1.123 95 N HN 0.372 nan 8.380 nan 0.000 0.486 96 Y N 1.091 121.435 120.300 0.072 0.000 2.409 96 Y HA 0.414 4.963 4.550 -0.002 0.000 0.343 96 Y C -0.084 175.820 175.900 0.007 0.000 0.973 96 Y CA -0.885 57.273 58.100 0.096 0.000 1.064 96 Y CB 1.648 40.152 38.460 0.073 0.000 1.207 96 Y HN 0.111 nan 8.280 nan 0.000 0.452 97 V N 5.279 125.263 119.914 0.118 0.000 2.364 97 V HA 0.280 4.399 4.120 -0.001 0.000 0.272 97 V C -0.181 176.025 176.094 0.187 0.000 1.036 97 V CA -0.783 61.537 62.300 0.033 0.000 0.880 97 V CB 0.804 32.563 31.823 -0.107 0.000 0.991 97 V HN 0.559 nan 8.190 nan 0.000 0.460 98 L N 5.564 126.892 121.223 0.176 0.000 2.261 98 L HA 0.410 4.749 4.340 -0.001 0.000 0.289 98 L C 0.955 177.953 176.870 0.212 0.000 1.059 98 L CA -0.031 54.924 54.840 0.191 0.000 0.816 98 L CB 1.143 43.344 42.059 0.236 0.000 1.191 98 L HN 0.861 nan 8.230 nan 0.000 0.431 99 T N -1.719 112.844 114.554 0.014 0.000 3.170 99 T HA 0.517 4.866 4.350 -0.001 0.000 0.288 99 T C 0.389 174.722 174.700 -0.611 0.000 0.992 99 T CA 0.059 62.122 62.100 -0.062 0.000 0.909 99 T CB 0.824 69.785 68.868 0.155 0.000 1.133 99 T HN 0.730 nan 8.240 nan 0.000 0.530 100 G N 0.422 108.547 108.800 -1.124 0.000 2.341 100 G HA2 0.398 4.358 3.960 -0.001 0.000 0.299 100 G HA3 0.398 4.358 3.960 -0.001 0.000 0.299 100 G C 0.353 174.881 174.900 -0.621 0.000 1.274 100 G CA 0.134 44.525 45.100 -1.183 0.000 0.853 100 G HN -0.039 nan 8.290 nan 0.000 0.493 101 S N -1.323 114.273 115.700 -0.174 0.000 2.368 101 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 101 S C 1.850 176.314 174.600 -0.227 0.000 1.029 101 S CA 2.246 60.344 58.200 -0.169 0.000 0.988 101 S CB -0.404 62.643 63.200 -0.256 0.000 0.838 101 S HN 0.531 nan 8.310 nan 0.000 0.462 102 W N 1.668 122.978 121.300 0.016 0.000 2.363 102 W HA -0.037 4.622 4.660 -0.001 0.000 0.296 102 W C 2.845 179.334 176.519 -0.050 0.000 1.212 102 W CA 0.732 58.115 57.345 0.064 0.000 1.260 102 W CB -0.477 29.095 29.460 0.186 0.000 1.131 102 W HN 0.259 nan 8.180 nan 0.000 0.530 103 S N 0.353 116.147 115.700 0.156 0.000 2.368 103 S HA -0.212 4.257 4.470 -0.001 0.000 0.225 103 S C 1.389 175.951 174.600 -0.063 0.000 1.030 103 S CA 1.600 59.861 58.200 0.101 0.000 0.999 103 S CB -0.497 62.768 63.200 0.109 0.000 0.844 103 S HN 0.396 nan 8.310 nan 0.000 0.459 104 E N 1.127 121.273 120.200 -0.089 0.000 2.110 104 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 104 E C 2.076 178.556 176.600 -0.201 0.000 0.988 104 E CA 0.731 57.059 56.400 -0.119 0.000 0.804 104 E CB -0.052 29.617 29.700 -0.051 0.000 0.745 104 E HN 0.334 nan 8.360 nan 0.000 0.458 105 K N 0.507 120.787 120.400 -0.200 0.000 2.097 105 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 105 K C 2.178 178.446 176.600 -0.553 0.000 1.049 105 K CA 0.971 57.128 56.287 -0.216 0.000 0.933 105 K CB -0.190 32.346 32.500 0.061 0.000 0.717 105 K HN 0.069 nan 8.250 nan 0.000 0.442 106 A N 1.745 123.968 122.820 -0.995 0.000 1.877 106 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 106 A C 2.205 179.380 177.584 -0.682 0.000 1.186 106 A CA 1.291 52.697 52.037 -1.051 0.000 0.620 106 A CB -0.618 17.898 19.000 -0.806 0.000 0.822 106 A HN 0.242 nan 8.150 nan 0.000 0.443 107 L N 0.328 121.063 121.223 -0.813 0.000 2.012 107 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 107 L C 2.347 178.914 176.870 -0.506 0.000 1.073 107 L CA 2.833 57.051 54.840 -1.036 0.000 0.748 107 L CB -0.597 41.044 42.059 -0.697 0.000 0.891 107 L HN 0.501 nan 8.230 nan 0.000 0.431 108 K N -0.808 119.403 120.400 -0.315 0.000 2.074 108 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 108 K C 1.859 178.395 176.600 -0.107 0.000 1.048 108 K CA 1.769 57.959 56.287 -0.162 0.000 0.926 108 K CB -0.152 32.287 32.500 -0.103 0.000 0.713 108 K HN 0.409 nan 8.250 nan 0.000 0.444 109 E N 0.302 120.446 120.200 -0.093 0.000 2.106 109 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 109 E C 1.955 178.561 176.600 0.010 0.000 0.984 109 E CA 1.106 57.508 56.400 0.003 0.000 0.806 109 E CB -0.220 29.536 29.700 0.093 0.000 0.750 109 E HN 0.474 nan 8.360 nan 0.000 0.458 110 A N 1.584 124.388 122.820 -0.027 0.000 1.969 110 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 110 A C 2.038 179.641 177.584 0.032 0.000 1.169 110 A CA 1.255 53.334 52.037 0.071 0.000 0.635 110 A CB -0.309 18.805 19.000 0.190 0.000 0.810 110 A HN 0.100 nan 8.150 nan 0.000 0.445 111 K N -0.650 119.729 120.400 -0.035 0.000 2.209 111 K HA -0.034 4.285 4.320 -0.001 0.000 0.204 111 K C 1.602 178.205 176.600 0.004 0.000 1.048 111 K CA 1.026 57.301 56.287 -0.020 0.000 0.940 111 K CB -0.299 32.173 32.500 -0.046 0.000 0.729 111 K HN 0.451 nan 8.250 nan 0.000 0.451 112 L N 0.414 121.642 121.223 0.009 0.000 2.376 112 L HA -0.106 4.233 4.340 -0.001 0.000 0.219 112 L C 1.645 178.533 176.870 0.029 0.000 1.133 112 L CA 0.900 55.751 54.840 0.019 0.000 0.816 112 L CB 0.170 42.243 42.059 0.023 0.000 0.933 112 L HN 0.165 nan 8.230 nan 0.000 0.449 113 L N -2.402 118.847 121.223 0.042 0.000 2.878 113 L HA 0.416 4.755 4.340 -0.001 0.000 0.253 113 L C 0.752 177.655 176.870 0.055 0.000 1.135 113 L CA 0.095 54.966 54.840 0.052 0.000 0.943 113 L CB 0.692 42.795 42.059 0.073 0.000 1.307 113 L HN 0.188 nan 8.230 nan 0.000 0.545 114 G N -1.027 107.806 108.800 0.054 0.000 2.489 114 G HA2 0.180 4.139 3.960 -0.001 0.000 0.305 114 G HA3 0.180 4.139 3.960 -0.001 0.000 0.305 114 G C -1.527 173.399 174.900 0.044 0.000 1.311 114 G CA -0.563 44.566 45.100 0.049 0.000 0.813 114 G HN -0.241 nan 8.290 nan 0.000 0.480 115 E N 0.970 121.192 120.200 0.037 0.000 2.376 115 E HA 0.392 4.741 4.350 -0.001 0.000 0.266 115 E C 0.249 176.883 176.600 0.055 0.000 1.009 115 E CA 0.353 56.776 56.400 0.038 0.000 0.902 115 E CB 1.065 30.780 29.700 0.025 0.000 0.972 115 E HN 0.653 nan 8.360 nan 0.000 0.439 116 T N 0.719 115.319 114.554 0.076 0.000 2.930 116 T HA 0.476 4.825 4.350 -0.001 0.000 0.290 116 T C -0.351 174.455 174.700 0.177 0.000 1.052 116 T CA -0.844 61.331 62.100 0.125 0.000 1.017 116 T CB 2.331 71.248 68.868 0.081 0.000 1.137 116 T HN 0.494 nan 8.240 nan 0.000 0.511 117 H N -0.122 119.002 119.070 0.091 0.000 2.980 117 H HA 0.531 5.086 4.556 -0.002 0.000 0.367 117 H C -1.604 173.788 175.328 0.107 0.000 1.206 117 H CA -0.962 55.129 56.048 0.070 0.000 1.126 117 H CB 2.112 31.900 29.762 0.043 0.000 1.838 117 H HN 0.623 nan 8.280 nan 0.000 0.552 118 I N 3.233 123.466 120.570 -0.561 0.000 2.359 118 I HA 0.191 4.360 4.170 -0.001 0.000 0.284 118 I C 1.141 177.028 176.117 -0.384 0.000 1.018 118 I CA -0.201 60.924 61.300 -0.291 0.000 1.173 118 I CB 1.545 39.445 38.000 -0.168 0.000 1.326 118 I HN 0.705 nan 8.210 nan 0.000 0.462 119 A N 5.362 128.114 122.820 -0.113 0.000 1.930 119 A HA 0.436 4.755 4.320 -0.001 0.000 0.217 119 A C 1.031 178.614 177.584 -0.002 0.000 1.175 119 A CA 1.409 53.437 52.037 -0.014 0.000 0.627 119 A CB 0.022 18.943 19.000 -0.131 0.000 0.815 119 A HN 0.769 nan 8.150 nan 0.000 0.443 120 A N -2.379 120.420 122.820 -0.035 0.000 2.597 120 A HA 0.625 4.944 4.320 -0.001 0.000 0.292 120 A C -0.564 177.072 177.584 0.086 0.000 1.057 120 A CA 0.355 52.446 52.037 0.090 0.000 0.674 120 A CB 0.456 19.629 19.000 0.289 0.000 1.278 120 A HN 1.176 nan 8.150 nan 0.000 0.416 121 S N -0.596 115.172 115.700 0.113 0.000 2.535 121 S HA 0.632 5.101 4.470 -0.001 0.000 0.272 121 S C -0.019 174.640 174.600 0.098 0.000 1.149 121 S CA 0.442 58.721 58.200 0.131 0.000 0.888 121 S CB 1.345 64.594 63.200 0.082 0.000 1.110 121 S HN 1.803 nan 8.310 nan 0.000 0.463 122 T N 1.117 115.753 114.554 0.137 0.000 3.215 122 T HA 0.293 4.643 4.350 -0.001 0.000 0.271 122 T C 1.191 175.693 174.700 -0.329 0.000 1.012 122 T CA -0.342 61.763 62.100 0.008 0.000 0.899 122 T CB 0.113 69.042 68.868 0.102 0.000 1.089 122 T HN 0.604 nan 8.240 nan 0.000 0.552 123 K N 1.515 121.603 120.400 -0.519 0.000 2.209 123 K HA 0.031 4.350 4.320 -0.001 0.000 0.204 123 K C 2.368 178.635 176.600 -0.555 0.000 1.048 123 K CA 1.141 56.782 56.287 -1.076 0.000 0.940 123 K CB -0.458 31.693 32.500 -0.582 0.000 0.729 123 K HN 0.411 nan 8.250 nan 0.000 0.451 124 A N 1.284 123.930 122.820 -0.290 0.000 1.933 124 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 124 A C 1.031 178.522 177.584 -0.154 0.000 1.175 124 A CA 1.653 53.584 52.037 -0.175 0.000 0.628 124 A CB -0.417 18.520 19.000 -0.105 0.000 0.814 124 A HN 0.541 nan 8.150 nan 0.000 0.444 125 N N -0.351 118.251 118.700 -0.163 0.000 2.320 125 N HA 0.281 5.020 4.740 -0.001 0.000 0.237 125 N C -0.022 175.424 175.510 -0.106 0.000 1.129 125 N CA 0.479 53.464 53.050 -0.108 0.000 0.854 125 N CB 0.569 39.009 38.487 -0.078 0.000 1.083 125 N HN 0.142 nan 8.380 nan 0.000 0.504 126 S N 0.063 115.648 115.700 -0.193 0.000 3.635 126 S HA -0.244 4.226 4.470 -0.001 0.000 0.328 126 S C -0.524 174.089 174.600 0.022 0.000 1.135 126 S CA 0.171 58.311 58.200 -0.100 0.000 0.942 126 S CB -2.019 61.277 63.200 0.160 0.000 0.930 126 S HN 0.661 nan 8.310 nan 0.000 0.512 127 Y N -1.412 118.831 120.300 -0.095 0.000 3.125 127 Y HA -0.308 4.241 4.550 -0.001 0.000 0.200 127 Y C 1.260 177.210 175.900 0.083 0.000 1.373 127 Y CA 0.817 58.833 58.100 -0.141 0.000 1.180 127 Y CB -1.768 36.327 38.460 -0.609 0.000 1.381 127 Y HN 0.578 nan 8.280 nan 0.000 0.501 128 Q N -0.141 119.719 119.800 0.101 0.000 2.392 128 Q HA 0.099 4.438 4.340 -0.001 0.000 0.203 128 Q C 0.715 176.722 176.000 0.012 0.000 0.917 128 Q CA 0.692 56.461 55.803 -0.057 0.000 0.939 128 Q CB 0.697 29.298 28.738 -0.228 0.000 1.063 128 Q HN 0.503 nan 8.270 nan 0.000 0.516 129 S N -0.954 114.775 115.700 0.048 0.000 2.596 129 S HA 0.485 4.954 4.470 -0.001 0.000 0.270 129 S C -0.874 173.741 174.600 0.026 0.000 1.155 129 S CA -1.007 57.203 58.200 0.016 0.000 0.827 129 S CB 1.334 64.520 63.200 -0.023 0.000 1.130 129 S HN -0.018 nan 8.310 nan 0.000 0.467 130 I N 2.804 123.346 120.570 -0.047 0.000 2.371 130 I HA 0.403 4.572 4.170 -0.001 0.000 0.290 130 I C -1.933 174.160 176.117 -0.041 0.000 1.028 130 I CA -2.188 59.044 61.300 -0.113 0.000 1.345 130 I CB 0.111 37.909 38.000 -0.336 0.000 1.407 130 I HN 0.561 nan 8.210 nan 0.000 0.501 131 P HA 0.103 nan 4.420 nan 0.000 0.272 131 P C -0.505 176.839 177.300 0.074 0.000 1.230 131 P CA -0.385 62.795 63.100 0.134 0.000 0.788 131 P CB 0.733 32.607 31.700 0.289 0.000 0.949 132 D N 0.459 120.841 120.400 -0.030 0.000 2.455 132 D HA 0.029 4.668 4.640 -0.001 0.000 0.241 132 D C 1.085 177.256 176.300 -0.216 0.000 1.138 132 D CA 0.160 54.052 54.000 -0.181 0.000 0.877 132 D CB -0.042 40.679 40.800 -0.132 0.000 1.187 132 D HN 0.308 nan 8.370 nan 0.000 0.451 133 F N 0.537 120.191 119.950 -0.494 0.000 2.269 133 F HA -0.195 4.331 4.527 -0.002 0.000 0.301 133 F C 2.559 177.981 175.800 -0.630 0.000 1.082 133 F CA 0.374 57.762 58.000 -1.020 0.000 1.360 133 F CB -0.083 38.530 39.000 -0.644 0.000 1.041 133 F HN 0.342 nan 8.300 nan 0.000 0.512 134 S N 0.550 116.169 115.700 -0.135 0.000 2.469 134 S HA -0.194 4.275 4.470 -0.001 0.000 0.238 134 S C 1.165 175.773 174.600 0.014 0.000 0.998 134 S CA 1.134 59.306 58.200 -0.048 0.000 0.957 134 S CB -0.637 62.538 63.200 -0.043 0.000 0.764 134 S HN 0.579 nan 8.310 nan 0.000 0.514 135 E N 0.236 120.462 120.200 0.045 0.000 2.489 135 E HA 0.150 4.499 4.350 -0.001 0.000 0.193 135 E C -0.682 176.122 176.600 0.341 0.000 1.057 135 E CA -0.352 56.147 56.400 0.165 0.000 0.866 135 E CB -0.101 29.704 29.700 0.175 0.000 0.916 135 E HN 0.444 nan 8.360 nan 0.000 0.500 136 F N 2.767 122.791 119.950 0.123 0.000 2.533 136 F HA 0.074 4.600 4.527 -0.002 0.000 0.378 136 F C 1.001 176.861 175.800 0.100 0.000 1.070 136 F CA -0.603 57.472 58.000 0.125 0.000 1.172 136 F CB 0.195 39.272 39.000 0.127 0.000 1.085 136 F HN -0.077 nan 8.300 nan 0.000 0.552 137 Q N 4.997 124.972 119.800 0.292 0.000 2.369 137 Q HA 0.301 4.640 4.340 -0.001 0.000 0.247 137 Q C -0.500 175.619 176.000 0.199 0.000 1.083 137 Q CA -0.163 55.782 55.803 0.237 0.000 0.905 137 Q CB 0.971 29.900 28.738 0.318 0.000 1.305 137 Q HN 0.550 nan 8.270 nan 0.000 0.465 138 L N 2.639 123.899 121.223 0.062 0.000 2.334 138 L HA 0.461 4.800 4.340 -0.001 0.000 0.275 138 L C 0.125 176.920 176.870 -0.126 0.000 1.036 138 L CA -0.833 53.973 54.840 -0.057 0.000 0.807 138 L CB 1.070 42.954 42.059 -0.291 0.000 1.231 138 L HN 0.466 nan 8.230 nan 0.000 0.438 139 N N 0.680 119.329 118.700 -0.084 0.000 2.314 139 N HA 0.219 4.959 4.740 -0.001 0.000 0.304 139 N C 0.645 176.181 175.510 0.043 0.000 1.073 139 N CA -0.031 52.969 53.050 -0.082 0.000 0.822 139 N CB 1.937 40.333 38.487 -0.153 0.000 1.280 139 N HN 0.692 nan 8.380 nan 0.000 0.489 140 E N 1.181 121.391 120.200 0.017 0.000 2.153 140 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 140 E C 0.915 177.553 176.600 0.064 0.000 0.988 140 E CA 1.315 57.755 56.400 0.067 0.000 0.811 140 E CB -0.715 28.998 29.700 0.022 0.000 0.746 140 E HN 0.702 nan 8.360 nan 0.000 0.466 141 N N 0.905 119.615 118.700 0.017 0.000 2.295 141 N HA 0.022 4.761 4.740 -0.001 0.000 0.221 141 N C -0.940 174.551 175.510 -0.033 0.000 1.129 141 N CA -0.108 52.938 53.050 -0.007 0.000 0.836 141 N CB 0.075 38.552 38.487 -0.018 0.000 1.040 141 N HN 0.128 nan 8.380 nan 0.000 0.494 142 D N 0.993 121.383 120.400 -0.018 0.000 2.458 142 D HA 0.107 4.746 4.640 -0.001 0.000 0.243 142 D C 0.988 177.187 176.300 -0.169 0.000 1.146 142 D CA 0.045 53.989 54.000 -0.094 0.000 0.877 142 D CB 1.549 42.336 40.800 -0.021 0.000 1.176 142 D HN 0.335 nan 8.370 nan 0.000 0.461 143 A N 3.283 125.948 122.820 -0.257 0.000 2.016 143 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 143 A C 0.182 177.719 177.584 -0.079 0.000 1.162 143 A CA 1.107 53.042 52.037 -0.171 0.000 0.662 143 A CB -0.288 18.632 19.000 -0.134 0.000 0.812 143 A HN 0.690 nan 8.150 nan 0.000 0.450 144 Y N -5.100 115.145 120.300 -0.092 0.000 2.741 144 Y HA 0.617 5.166 4.550 -0.001 0.000 0.339 144 Y C -1.341 174.485 175.900 -0.124 0.000 1.226 144 Y CA -1.849 56.179 58.100 -0.120 0.000 1.072 144 Y CB 0.586 39.002 38.460 -0.073 0.000 1.331 144 Y HN 0.040 nan 8.280 nan 0.000 0.453 145 L N 2.754 124.041 121.223 0.105 0.000 2.333 145 L HA 0.524 4.863 4.340 -0.001 0.000 0.280 145 L C -1.163 175.753 176.870 0.077 0.000 1.004 145 L CA -0.342 54.527 54.840 0.047 0.000 0.820 145 L CB 1.239 43.328 42.059 0.050 0.000 1.247 145 L HN 0.884 nan 8.230 nan 0.000 0.416 146 H N 6.358 125.346 119.070 -0.136 0.000 2.476 146 H HA 0.547 5.102 4.556 -0.002 0.000 0.328 146 H C -1.024 174.263 175.328 -0.069 0.000 1.073 146 H CA -0.497 55.455 56.048 -0.161 0.000 1.229 146 H CB 1.452 30.925 29.762 -0.481 0.000 1.432 146 H HN 0.802 nan 8.280 nan 0.000 0.477 147 I N 1.319 121.638 120.570 -0.418 0.000 3.108 147 I HA 0.494 4.663 4.170 -0.001 0.000 0.312 147 I C -0.981 174.966 176.117 -0.283 0.000 1.095 147 I CA -0.900 60.286 61.300 -0.190 0.000 1.000 147 I CB 2.591 40.458 38.000 -0.222 0.000 1.229 147 I HN 0.333 nan 8.210 nan 0.000 0.454 148 T N 1.783 116.343 114.554 0.011 0.000 2.842 148 T HA 0.200 4.549 4.350 -0.001 0.000 0.308 148 T C 1.056 175.837 174.700 0.135 0.000 1.041 148 T CA -0.184 61.960 62.100 0.073 0.000 0.964 148 T CB 1.232 70.240 68.868 0.232 0.000 0.972 148 T HN 0.831 nan 8.240 nan 0.000 0.460 149 S N 2.715 118.421 115.700 0.011 0.000 2.368 149 S HA -0.078 4.391 4.470 -0.001 0.000 0.225 149 S C 0.823 175.651 174.600 0.380 0.000 1.030 149 S CA 0.569 58.883 58.200 0.190 0.000 0.999 149 S CB -0.110 63.180 63.200 0.150 0.000 0.844 149 S HN 0.679 nan 8.310 nan 0.000 0.459 150 N N 1.456 120.311 118.700 0.258 0.000 2.399 150 N HA 0.191 4.930 4.740 -0.001 0.000 0.284 150 N C -1.913 173.757 175.510 0.268 0.000 1.025 150 N CA -0.430 52.781 53.050 0.267 0.000 0.885 150 N CB 1.026 39.649 38.487 0.227 0.000 1.339 150 N HN 0.224 nan 8.380 nan 0.000 0.487 151 N N 2.951 121.827 118.700 0.293 0.000 2.719 151 N HA 0.064 4.803 4.740 -0.001 0.000 0.243 151 N C 0.820 176.531 175.510 0.334 0.000 1.104 151 N CA -0.076 53.165 53.050 0.317 0.000 0.981 151 N CB 1.013 39.660 38.487 0.267 0.000 1.290 151 N HN 0.540 nan 8.380 nan 0.000 0.513 152 T N 0.758 115.544 114.554 0.387 0.000 2.778 152 T HA -0.094 4.255 4.350 -0.001 0.000 0.269 152 T C 1.891 176.738 174.700 0.245 0.000 1.050 152 T CA 1.001 63.306 62.100 0.342 0.000 1.137 152 T CB 0.195 69.314 68.868 0.419 0.000 0.860 152 T HN 0.444 nan 8.240 nan 0.000 0.468 153 I N -1.140 119.534 120.570 0.174 0.000 2.852 153 I HA 0.036 4.205 4.170 -0.001 0.000 0.264 153 I C 1.575 177.512 176.117 -0.300 0.000 1.179 153 I CA 0.911 62.132 61.300 -0.132 0.000 1.480 153 I CB 0.041 37.777 38.000 -0.439 0.000 1.111 153 I HN 0.203 nan 8.210 nan 0.000 0.441 154 Y N 0.256 120.579 120.300 0.038 0.000 2.497 154 Y HA 0.276 4.826 4.550 -0.001 0.000 0.265 154 Y C 1.782 177.786 175.900 0.173 0.000 1.111 154 Y CA 0.453 58.577 58.100 0.039 0.000 1.288 154 Y CB 0.533 39.060 38.460 0.112 0.000 1.082 154 Y HN 0.184 nan 8.280 nan 0.000 0.536 155 G N 1.330 110.302 108.800 0.288 0.000 2.149 155 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 155 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 155 G C 0.099 175.175 174.900 0.294 0.000 1.018 155 G CA 0.361 45.626 45.100 0.275 0.000 0.728 155 G HN 0.410 nan 8.290 nan 0.000 0.508 156 T N -3.124 111.602 114.554 0.287 0.000 2.932 156 T HA 0.788 5.137 4.350 -0.001 0.000 0.289 156 T C -0.623 174.206 174.700 0.216 0.000 1.039 156 T CA -0.256 61.978 62.100 0.224 0.000 1.024 156 T CB 2.877 71.866 68.868 0.203 0.000 1.090 156 T HN 0.687 nan 8.240 nan 0.000 0.496 157 Q N 0.601 120.502 119.800 0.169 0.000 2.320 157 Q HA 0.332 4.671 4.340 -0.001 0.000 0.272 157 Q C -1.737 174.360 176.000 0.162 0.000 1.023 157 Q CA -0.810 55.124 55.803 0.218 0.000 0.855 157 Q CB 1.809 30.663 28.738 0.194 0.000 1.367 157 Q HN 0.763 nan 8.270 nan 0.000 0.406 158 Y N 2.527 122.889 120.300 0.103 0.000 2.721 158 Y HA -0.113 4.436 4.550 -0.001 0.000 0.329 158 Y C 1.379 177.194 175.900 -0.141 0.000 1.211 158 Y CA 0.657 58.760 58.100 0.004 0.000 1.512 158 Y CB 0.634 39.072 38.460 -0.035 0.000 1.249 158 Y HN 0.590 nan 8.280 nan 0.000 0.549 159 Q N 2.136 121.912 119.800 -0.040 0.000 2.269 159 Q HA 0.013 4.352 4.340 -0.001 0.000 0.201 159 Q C 0.083 175.991 176.000 -0.153 0.000 0.946 159 Q CA 0.718 56.471 55.803 -0.083 0.000 0.877 159 Q CB -0.017 28.669 28.738 -0.087 0.000 0.963 159 Q HN 0.829 nan 8.270 nan 0.000 0.472 160 N N -1.487 117.092 118.700 -0.202 0.000 3.020 160 N HA 0.275 5.014 4.740 -0.001 0.000 0.248 160 N C -1.503 173.909 175.510 -0.164 0.000 1.480 160 N CA -0.551 52.370 53.050 -0.215 0.000 0.874 160 N CB 0.622 39.126 38.487 0.030 0.000 1.433 160 N HN -0.147 nan 8.380 nan 0.000 0.530 161 F N -0.062 120.087 119.950 0.333 0.000 2.546 161 F HA 0.567 5.093 4.527 -0.002 0.000 0.320 161 F C -1.911 173.807 175.800 -0.137 0.000 1.076 161 F CA -1.752 56.316 58.000 0.113 0.000 0.928 161 F CB 2.361 41.367 39.000 0.010 0.000 1.189 161 F HN 0.186 nan 8.300 nan 0.000 0.465 162 P HA 0.063 nan 4.420 nan 0.000 0.275 162 P C -1.093 176.099 177.300 -0.181 0.000 1.228 162 P CA -0.247 62.538 63.100 -0.525 0.000 0.786 162 P CB 0.858 32.157 31.700 -0.669 0.000 0.927 163 E N 2.145 122.298 120.200 -0.079 0.000 2.223 163 E HA 0.314 4.663 4.350 -0.001 0.000 0.282 163 E C -0.293 176.297 176.600 -0.017 0.000 1.046 163 E CA -0.375 55.997 56.400 -0.046 0.000 0.857 163 E CB 0.508 30.207 29.700 -0.002 0.000 1.055 163 E HN 0.304 nan 8.360 nan 0.000 0.409 164 I N 3.232 123.792 120.570 -0.016 0.000 2.499 164 I HA 0.162 4.331 4.170 -0.001 0.000 0.288 164 I C 0.457 176.615 176.117 0.069 0.000 1.048 164 I CA -0.651 60.690 61.300 0.069 0.000 1.062 164 I CB 1.487 39.520 38.000 0.057 0.000 1.238 164 I HN 0.462 nan 8.210 nan 0.000 0.426 165 N N 3.132 121.915 118.700 0.138 0.000 2.168 165 N HA -0.015 4.724 4.740 -0.001 0.000 0.216 165 N C 1.329 176.897 175.510 0.098 0.000 1.259 165 N CA 0.130 53.228 53.050 0.080 0.000 0.902 165 N CB 0.541 39.063 38.487 0.058 0.000 1.079 165 N HN 0.664 nan 8.380 nan 0.000 0.507 166 H N 0.046 119.115 119.070 -0.001 0.000 2.544 166 H HA 0.445 5.000 4.556 -0.001 0.000 0.269 166 H C 0.141 175.468 175.328 -0.002 0.000 0.970 166 H CA 0.283 56.331 56.048 -0.001 0.000 1.219 166 H CB 0.508 30.270 29.762 0.000 0.000 1.421 166 H HN 0.018 nan 8.280 nan 0.000 0.555 167 A N 1.218 123.701 122.820 -0.562 0.000 2.612 167 A HA 0.520 4.839 4.320 -0.001 0.000 0.293 167 A C -2.945 174.508 177.584 -0.218 0.000 1.075 167 A CA -1.505 50.250 52.037 -0.470 0.000 0.680 167 A CB 1.451 20.023 19.000 -0.713 0.000 1.279 167 A HN 0.091 nan 8.150 nan 0.000 0.411 168 P HA 0.385 nan 4.420 nan 0.000 0.275 168 P C -0.735 176.561 177.300 -0.005 0.000 1.227 168 P CA -0.191 62.888 63.100 -0.035 0.000 0.781 168 P CB 0.733 32.431 31.700 -0.003 0.000 0.906 169 L N 4.802 126.011 121.223 -0.023 0.000 2.281 169 L HA 0.304 4.644 4.340 -0.001 0.000 0.285 169 L C -0.522 176.388 176.870 0.066 0.000 1.074 169 L CA -0.032 54.797 54.840 -0.019 0.000 0.817 169 L CB -0.313 41.648 42.059 -0.163 0.000 1.168 169 L HN 0.175 nan 8.230 nan 0.000 0.434 170 I N 5.170 125.754 120.570 0.024 0.000 2.474 170 I HA 0.674 4.843 4.170 -0.001 0.000 0.294 170 I C -0.006 175.984 176.117 -0.211 0.000 1.005 170 I CA -0.718 60.563 61.300 -0.032 0.000 1.113 170 I CB 1.105 39.077 38.000 -0.047 0.000 1.289 170 I HN 0.739 nan 8.210 nan 0.000 0.436 171 A N 4.043 126.680 122.820 -0.305 0.000 2.374 171 A HA 0.477 4.796 4.320 -0.001 0.000 0.305 171 A C -0.788 176.339 177.584 -0.761 0.000 1.053 171 A CA -0.596 51.112 52.037 -0.548 0.000 0.726 171 A CB 1.255 19.899 19.000 -0.593 0.000 1.229 171 A HN 0.659 nan 8.150 nan 0.000 0.431 172 D N 3.049 122.974 120.400 -0.792 0.000 2.374 172 D HA 0.267 4.906 4.640 -0.001 0.000 0.240 172 D C 0.321 176.328 176.300 -0.487 0.000 1.229 172 D CA 0.213 53.682 54.000 -0.885 0.000 0.895 172 D CB 0.225 40.872 40.800 -0.254 0.000 1.046 172 D HN 0.444 nan 8.370 nan 0.000 0.498 173 M N 2.353 121.650 119.600 -0.506 0.000 2.655 173 M HA 0.051 4.530 4.480 -0.001 0.000 0.311 173 M C 1.611 177.792 176.300 -0.199 0.000 1.229 173 M CA -0.355 54.771 55.300 -0.290 0.000 0.972 173 M CB 0.412 32.815 32.600 -0.328 0.000 1.366 173 M HN 0.172 nan 8.290 nan 0.000 0.500 174 S N 1.206 116.775 115.700 -0.218 0.000 2.381 174 S HA -0.161 4.308 4.470 -0.001 0.000 0.230 174 S C 1.812 176.335 174.600 -0.129 0.000 1.052 174 S CA 2.281 60.370 58.200 -0.185 0.000 1.068 174 S CB -0.172 62.878 63.200 -0.249 0.000 0.918 174 S HN 0.692 nan 8.310 nan 0.000 0.448 175 S N 0.613 116.291 115.700 -0.037 0.000 2.557 175 S HA 0.140 4.609 4.470 -0.001 0.000 0.223 175 S C 0.408 175.127 174.600 0.198 0.000 0.969 175 S CA 0.268 58.531 58.200 0.104 0.000 0.927 175 S CB 0.120 63.477 63.200 0.262 0.000 0.806 175 S HN 0.639 nan 8.310 nan 0.000 0.489 176 D N -0.048 120.414 120.400 0.104 0.000 2.530 176 D HA 0.188 4.827 4.640 -0.001 0.000 0.253 176 D C 0.032 176.371 176.300 0.065 0.000 1.338 176 D CA -0.633 53.448 54.000 0.134 0.000 0.806 176 D CB -0.773 40.128 40.800 0.168 0.000 1.160 176 D HN 0.353 nan 8.370 nan 0.000 0.514 177 I N 1.592 122.157 120.570 -0.010 0.000 2.775 177 I HA 0.092 4.262 4.170 -0.001 0.000 0.290 177 I C 0.813 176.926 176.117 -0.007 0.000 1.203 177 I CA -0.097 61.175 61.300 -0.047 0.000 1.433 177 I CB 0.320 38.261 38.000 -0.098 0.000 1.354 177 I HN 0.131 nan 8.210 nan 0.000 0.579 178 L N 5.466 126.684 121.223 -0.009 0.000 3.843 178 L HA -0.250 4.089 4.340 -0.001 0.000 0.411 178 L C 1.294 178.191 176.870 0.045 0.000 1.205 178 L CA 1.672 56.518 54.840 0.009 0.000 0.945 178 L CB -2.161 39.898 42.059 0.000 0.000 1.929 178 L HN 0.928 nan 8.230 nan 0.000 0.934 179 S N -1.399 114.342 115.700 0.069 0.000 2.556 179 S HA 0.379 4.848 4.470 -0.001 0.000 0.216 179 S C 0.663 175.310 174.600 0.078 0.000 0.970 179 S CA 0.195 58.453 58.200 0.095 0.000 0.912 179 S CB 0.197 63.477 63.200 0.134 0.000 0.790 179 S HN 0.789 nan 8.310 nan 0.000 0.504 180 R N -1.244 119.295 120.500 0.065 0.000 2.741 180 R HA 0.516 4.855 4.340 -0.001 0.000 0.276 180 R C -3.707 172.626 176.300 0.055 0.000 1.028 180 R CA -1.767 54.370 56.100 0.062 0.000 0.865 180 R CB -0.655 29.696 30.300 0.085 0.000 1.268 180 R HN -0.087 nan 8.270 nan 0.000 0.475 181 P HA 0.176 nan 4.420 nan 0.000 0.269 181 P C -1.220 176.132 177.300 0.087 0.000 1.215 181 P CA -0.437 62.691 63.100 0.048 0.000 0.780 181 P CB 0.466 32.191 31.700 0.041 0.000 0.898 182 L N 1.723 122.989 121.223 0.071 0.000 2.431 182 L HA 0.434 4.773 4.340 -0.001 0.000 0.266 182 L C -0.446 176.481 176.870 0.096 0.000 0.978 182 L CA -0.744 54.162 54.840 0.110 0.000 0.822 182 L CB 1.981 44.051 42.059 0.017 0.000 1.310 182 L HN 0.164 nan 8.230 nan 0.000 0.409 183 K N 3.704 124.207 120.400 0.173 0.000 2.231 183 K HA 0.308 4.628 4.320 -0.001 0.000 0.275 183 K C 0.434 177.119 176.600 0.142 0.000 1.105 183 K CA -0.271 56.084 56.287 0.113 0.000 0.931 183 K CB 0.799 33.358 32.500 0.099 0.000 1.296 183 K HN 0.639 nan 8.250 nan 0.000 0.446 184 V N 2.901 122.824 119.914 0.014 0.000 2.594 184 V HA -0.259 3.860 4.120 -0.001 0.000 0.253 184 V C 1.658 177.720 176.094 -0.054 0.000 1.069 184 V CA 1.958 64.214 62.300 -0.073 0.000 1.082 184 V CB -0.812 30.786 31.823 -0.376 0.000 0.680 184 V HN 0.819 nan 8.190 nan 0.000 0.469 185 N N 0.018 118.690 118.700 -0.046 0.000 2.521 185 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 185 N C 1.464 177.000 175.510 0.042 0.000 1.146 185 N CA 0.635 53.725 53.050 0.068 0.000 0.893 185 N CB -0.462 38.080 38.487 0.091 0.000 0.975 185 N HN 0.527 nan 8.380 nan 0.000 0.451 186 Q N -0.965 118.787 119.800 -0.080 0.000 2.369 186 Q HA 0.082 4.421 4.340 -0.001 0.000 0.206 186 Q C -0.550 175.111 176.000 -0.565 0.000 0.963 186 Q CA 0.650 56.217 55.803 -0.393 0.000 0.894 186 Q CB 0.014 28.343 28.738 -0.680 0.000 0.965 186 Q HN 0.411 nan 8.270 nan 0.000 0.475 187 F N -2.221 117.708 119.950 -0.034 0.000 2.538 187 F HA 0.420 4.947 4.527 -0.001 0.000 0.325 187 F C 1.195 177.051 175.800 0.094 0.000 1.066 187 F CA -0.943 57.034 58.000 -0.038 0.000 0.946 187 F CB 1.152 40.070 39.000 -0.138 0.000 1.199 187 F HN -0.225 nan 8.300 nan 0.000 0.473 188 G N 0.915 109.835 108.800 0.200 0.000 2.492 188 G HA2 0.138 4.097 3.960 -0.001 0.000 0.214 188 G HA3 0.138 4.097 3.960 -0.001 0.000 0.214 188 G C 0.111 175.064 174.900 0.088 0.000 1.147 188 G CA 0.369 45.528 45.100 0.097 0.000 0.809 188 G HN 0.445 nan 8.290 nan 0.000 0.533 189 M N 0.176 119.829 119.600 0.088 0.000 2.414 189 M HA 0.502 4.981 4.480 -0.001 0.000 0.287 189 M C -2.324 173.948 176.300 -0.048 0.000 1.181 189 M CA -0.552 54.753 55.300 0.009 0.000 0.933 189 M CB 2.260 34.800 32.600 -0.099 0.000 1.732 189 M HN -0.085 nan 8.290 nan 0.000 0.486 190 I N 5.104 125.608 120.570 -0.111 0.000 2.465 190 I HA 0.510 4.679 4.170 -0.001 0.000 0.291 190 I C -1.420 174.652 176.117 -0.075 0.000 1.014 190 I CA -0.692 60.450 61.300 -0.263 0.000 1.093 190 I CB 2.168 39.897 38.000 -0.452 0.000 1.267 190 I HN 0.687 nan 8.210 nan 0.000 0.431 191 Y N 4.348 124.549 120.300 -0.166 0.000 2.576 191 Y HA 0.942 5.491 4.550 -0.002 0.000 0.346 191 Y C -0.964 174.869 175.900 -0.112 0.000 1.018 191 Y CA -1.380 56.658 58.100 -0.103 0.000 1.050 191 Y CB 1.794 40.226 38.460 -0.047 0.000 1.280 191 Y HN 0.538 nan 8.280 nan 0.000 0.474 192 A N 1.508 124.348 122.820 0.034 0.000 2.480 192 A HA 0.637 4.956 4.320 -0.001 0.000 0.289 192 A C -0.246 177.314 177.584 -0.040 0.000 1.044 192 A CA -0.358 51.638 52.037 -0.069 0.000 0.761 192 A CB 0.519 19.451 19.000 -0.112 0.000 1.289 192 A HN 1.555 nan 8.150 nan 0.000 0.401 193 G N 0.845 109.594 108.800 -0.086 0.000 2.380 193 G HA2 0.510 4.469 3.960 -0.001 0.000 0.242 193 G HA3 0.510 4.469 3.960 -0.001 0.000 0.242 193 G C 1.061 175.890 174.900 -0.118 0.000 1.298 193 G CA 0.326 45.362 45.100 -0.106 0.000 0.878 193 G HN 1.781 nan 8.290 nan 0.000 0.542 194 A N 1.995 124.753 122.820 -0.104 0.000 2.067 194 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 194 A C 2.245 179.737 177.584 -0.154 0.000 1.158 194 A CA 1.552 53.516 52.037 -0.121 0.000 0.661 194 A CB -0.139 18.788 19.000 -0.120 0.000 0.801 194 A HN 0.737 nan 8.150 nan 0.000 0.452 195 Q N -0.147 119.561 119.800 -0.152 0.000 2.515 195 Q HA -0.052 4.287 4.340 -0.001 0.000 0.212 195 Q C 0.852 176.708 176.000 -0.240 0.000 0.970 195 Q CA 0.911 56.620 55.803 -0.157 0.000 0.941 195 Q CB -0.126 28.547 28.738 -0.109 0.000 0.998 195 Q HN 0.576 nan 8.270 nan 0.000 0.518 196 K N 0.451 120.652 120.400 -0.331 0.000 2.172 196 K HA 0.076 4.395 4.320 -0.001 0.000 0.203 196 K C 0.833 176.940 176.600 -0.822 0.000 1.040 196 K CA 0.805 56.689 56.287 -0.672 0.000 0.974 196 K CB 0.280 32.405 32.500 -0.624 0.000 0.857 196 K HN 0.162 nan 8.250 nan 0.000 0.464 197 N N -0.225 118.216 118.700 -0.431 0.000 2.143 197 N HA 0.215 4.954 4.740 -0.001 0.000 0.229 197 N C 0.372 175.824 175.510 -0.097 0.000 1.294 197 N CA 0.077 52.992 53.050 -0.225 0.000 0.883 197 N CB 0.837 39.266 38.487 -0.096 0.000 1.148 197 N HN -0.026 nan 8.380 nan 0.000 0.511 198 L N -1.539 119.609 121.223 -0.125 0.000 3.086 198 L HA 0.540 4.879 4.340 -0.001 0.000 0.274 198 L C 0.887 177.688 176.870 -0.116 0.000 1.184 198 L CA 0.155 54.944 54.840 -0.085 0.000 1.002 198 L CB 0.790 42.799 42.059 -0.084 0.000 1.383 198 L HN 0.200 nan 8.230 nan 0.000 0.582 199 G N 0.710 109.425 108.800 -0.140 0.000 2.181 199 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.098 199 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.098 199 G C -3.015 171.804 174.900 -0.136 0.000 1.237 199 G CA -0.405 44.604 45.100 -0.151 0.000 1.238 199 G HN -0.130 nan 8.290 nan 0.000 0.468 200 P HA 0.482 nan 4.420 nan 0.000 0.283 200 P C 0.164 177.417 177.300 -0.080 0.000 1.278 200 P CA 0.304 63.353 63.100 -0.086 0.000 0.834 200 P CB 1.656 33.313 31.700 -0.071 0.000 1.150 201 S N -1.420 114.249 115.700 -0.051 0.000 2.614 201 S HA 0.504 4.973 4.470 -0.001 0.000 0.265 201 S C 1.189 175.767 174.600 -0.036 0.000 1.303 201 S CA 0.419 58.591 58.200 -0.047 0.000 1.000 201 S CB -0.117 63.065 63.200 -0.029 0.000 0.935 201 S HN 0.971 nan 8.310 nan 0.000 0.551 202 G N -1.004 107.773 108.800 -0.040 0.000 2.213 202 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.226 202 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.226 202 G C -0.087 174.790 174.900 -0.037 0.000 0.992 202 G CA 0.007 45.090 45.100 -0.030 0.000 0.632 202 G HN 1.541 nan 8.290 nan 0.000 0.511 203 V N 0.775 120.657 119.914 -0.054 0.000 2.876 203 V HA 0.854 4.974 4.120 -0.001 0.000 0.312 203 V C -0.654 175.418 176.094 -0.038 0.000 1.085 203 V CA 0.303 62.576 62.300 -0.045 0.000 0.945 203 V CB 2.388 34.160 31.823 -0.085 0.000 1.017 203 V HN 0.384 nan 8.190 nan 0.000 0.428 204 T N 4.798 119.354 114.554 0.002 0.000 2.812 204 T HA 0.510 4.859 4.350 -0.001 0.000 0.282 204 T C -0.672 174.085 174.700 0.094 0.000 0.990 204 T CA -0.265 61.845 62.100 0.015 0.000 0.960 204 T CB 1.434 70.294 68.868 -0.015 0.000 0.948 204 T HN 0.521 nan 8.240 nan 0.000 0.438 205 V N 4.364 124.338 119.914 0.100 0.000 2.461 205 V HA 0.395 4.514 4.120 -0.001 0.000 0.275 205 V C -0.086 176.067 176.094 0.098 0.000 1.047 205 V CA -0.450 61.945 62.300 0.159 0.000 0.955 205 V CB 1.312 33.213 31.823 0.130 0.000 0.988 205 V HN 0.686 nan 8.190 nan 0.000 0.471 206 V N 6.936 126.895 119.914 0.074 0.000 2.409 206 V HA 0.474 4.593 4.120 -0.001 0.000 0.290 206 V C -0.258 175.833 176.094 -0.005 0.000 1.017 206 V CA -0.382 61.953 62.300 0.057 0.000 0.841 206 V CB 1.570 33.446 31.823 0.088 0.000 1.003 206 V HN 0.675 nan 8.190 nan 0.000 0.426 207 I N 6.118 126.677 120.570 -0.019 0.000 2.312 207 I HA 0.574 4.743 4.170 -0.001 0.000 0.290 207 I C -0.190 175.957 176.117 0.050 0.000 1.008 207 I CA -0.661 60.632 61.300 -0.011 0.000 1.226 207 I CB 1.632 39.593 38.000 -0.065 0.000 1.371 207 I HN 0.530 nan 8.210 nan 0.000 0.468 208 V N 2.721 122.682 119.914 0.078 0.000 2.735 208 V HA 0.498 4.617 4.120 -0.001 0.000 0.310 208 V C -0.343 175.714 176.094 -0.061 0.000 1.061 208 V CA -1.158 61.143 62.300 0.002 0.000 0.913 208 V CB 1.732 33.471 31.823 -0.139 0.000 1.005 208 V HN 0.704 nan 8.190 nan 0.000 0.428 209 K N 2.959 123.201 120.400 -0.265 0.000 2.378 209 K HA 0.265 4.584 4.320 -0.001 0.000 0.288 209 K C 0.983 177.375 176.600 -0.347 0.000 1.057 209 K CA -0.098 55.784 56.287 -0.676 0.000 0.971 209 K CB 0.681 32.804 32.500 -0.629 0.000 0.975 209 K HN 0.815 nan 8.250 nan 0.000 0.475 210 K N 2.083 122.308 120.400 -0.292 0.000 2.103 210 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 210 K C 1.099 177.624 176.600 -0.125 0.000 1.048 210 K CA 1.985 58.181 56.287 -0.152 0.000 0.930 210 K CB 0.035 32.472 32.500 -0.104 0.000 0.716 210 K HN 0.715 nan 8.250 nan 0.000 0.444 211 D N 0.670 120.983 120.400 -0.145 0.000 2.347 211 D HA -0.125 4.514 4.640 -0.001 0.000 0.213 211 D C 1.716 177.963 176.300 -0.088 0.000 0.985 211 D CA 0.320 54.262 54.000 -0.096 0.000 0.879 211 D CB -0.191 40.557 40.800 -0.087 0.000 0.919 211 D HN 0.059 nan 8.370 nan 0.000 0.526 212 L N -0.660 120.493 121.223 -0.117 0.000 2.201 212 L HA 0.194 4.533 4.340 -0.001 0.000 0.212 212 L C 1.204 178.035 176.870 -0.066 0.000 1.105 212 L CA 1.458 56.244 54.840 -0.090 0.000 0.775 212 L CB -0.030 41.961 42.059 -0.113 0.000 0.913 212 L HN 0.153 nan 8.230 nan 0.000 0.440 213 L N -0.394 120.787 121.223 -0.071 0.000 3.573 213 L HA 0.191 4.530 4.340 -0.001 0.000 0.335 213 L C 0.363 177.240 176.870 0.012 0.000 1.321 213 L CA -0.083 54.740 54.840 -0.028 0.000 1.009 213 L CB 0.066 42.064 42.059 -0.102 0.000 1.417 213 L HN 0.278 nan 8.230 nan 0.000 0.619 214 N N -0.816 117.878 118.700 -0.009 0.000 2.313 214 N HA 0.111 4.850 4.740 -0.001 0.000 0.207 214 N C 0.289 175.800 175.510 0.001 0.000 1.141 214 N CA 0.274 53.325 53.050 0.001 0.000 0.830 214 N CB -0.071 38.407 38.487 -0.015 0.000 1.008 214 N HN 0.194 nan 8.380 nan 0.000 0.481 215 T N -1.243 113.315 114.554 0.006 0.000 2.829 215 T HA 0.633 4.982 4.350 -0.001 0.000 0.280 215 T C 0.186 174.889 174.700 0.005 0.000 0.999 215 T CA -0.706 61.394 62.100 0.001 0.000 0.983 215 T CB 0.704 69.572 68.868 -0.001 0.000 0.968 215 T HN 0.465 nan 8.240 nan 0.000 0.446 216 K N 1.693 122.088 120.400 -0.008 0.000 2.511 216 K HA 0.518 4.837 4.320 -0.001 0.000 0.280 216 K C 0.012 176.609 176.600 -0.004 0.000 1.008 216 K CA -0.061 56.217 56.287 -0.015 0.000 1.050 216 K CB -0.332 32.155 32.500 -0.023 0.000 0.889 216 K HN 0.758 nan 8.250 nan 0.000 0.484 217 V N 2.276 122.188 119.914 -0.004 0.000 2.347 217 V HA 0.509 4.628 4.120 -0.001 0.000 0.280 217 V C 0.779 176.869 176.094 -0.005 0.000 1.021 217 V CA -0.624 61.679 62.300 0.005 0.000 0.847 217 V CB 0.644 32.479 31.823 0.020 0.000 0.990 217 V HN 1.059 nan 8.190 nan 0.000 0.444 218 E N 3.461 123.660 120.200 -0.002 0.000 2.465 218 E HA 0.195 4.544 4.350 -0.001 0.000 0.260 218 E C 0.740 177.339 176.600 -0.003 0.000 0.980 218 E CA 0.460 56.858 56.400 -0.004 0.000 0.927 218 E CB 0.192 29.891 29.700 -0.001 0.000 0.934 218 E HN 0.841 nan 8.360 nan 0.000 0.459 219 Q N -0.829 118.967 119.800 -0.007 0.000 2.393 219 Q HA -0.146 4.193 4.340 -0.001 0.000 0.211 219 Q C -0.696 175.298 176.000 -0.010 0.000 0.653 219 Q CA 0.851 56.651 55.803 -0.006 0.000 1.331 219 Q CB -1.600 27.139 28.738 0.001 0.000 1.349 219 Q HN 0.621 nan 8.270 nan 0.000 0.824 220 V N 2.118 122.021 119.914 -0.019 0.000 2.435 220 V HA 0.397 4.516 4.120 -0.001 0.000 0.290 220 V C -2.011 174.055 176.094 -0.046 0.000 1.030 220 V CA -1.257 61.026 62.300 -0.028 0.000 0.881 220 V CB 1.545 33.350 31.823 -0.031 0.000 0.983 220 V HN 0.064 nan 8.190 nan 0.000 0.445 221 P HA 0.051 nan 4.420 nan 0.000 0.265 221 P C 1.117 178.366 177.300 -0.085 0.000 1.187 221 P CA 0.342 63.414 63.100 -0.047 0.000 0.766 221 P CB 0.415 32.096 31.700 -0.032 0.000 0.820 222 T N 1.868 116.360 114.554 -0.103 0.000 2.653 222 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 222 T C 1.692 176.218 174.700 -0.289 0.000 1.035 222 T CA 1.409 63.384 62.100 -0.209 0.000 1.154 222 T CB -0.424 68.323 68.868 -0.201 0.000 0.862 222 T HN 0.382 nan 8.240 nan 0.000 0.441 223 M N 0.355 119.868 119.600 -0.146 0.000 2.374 223 M HA 0.146 4.625 4.480 -0.001 0.000 0.264 223 M C 1.675 177.996 176.300 0.035 0.000 1.067 223 M CA 1.059 56.342 55.300 -0.028 0.000 1.103 223 M CB -0.849 31.799 32.600 0.079 0.000 1.402 223 M HN 0.277 nan 8.290 nan 0.000 0.444 224 L N -0.894 120.286 121.223 -0.072 0.000 2.640 224 L HA 0.103 4.442 4.340 -0.001 0.000 0.230 224 L C 0.397 177.145 176.870 -0.203 0.000 1.123 224 L CA -0.099 54.667 54.840 -0.123 0.000 0.900 224 L CB 0.078 42.078 42.059 -0.097 0.000 1.146 224 L HN 0.204 nan 8.230 nan 0.000 0.484 225 Q N -0.992 118.699 119.800 -0.182 0.000 2.274 225 Q HA 0.125 4.464 4.340 -0.001 0.000 0.256 225 Q C 0.102 176.012 176.000 -0.149 0.000 0.927 225 Q CA -0.324 55.376 55.803 -0.171 0.000 0.939 225 Q CB 1.087 29.741 28.738 -0.140 0.000 1.201 225 Q HN 0.156 nan 8.270 nan 0.000 0.426 226 Y N 1.240 121.556 120.300 0.028 0.000 2.256 226 Y HA -0.295 4.254 4.550 -0.002 0.000 0.288 226 Y C 2.239 178.149 175.900 0.015 0.000 1.155 226 Y CA 1.269 59.405 58.100 0.060 0.000 1.203 226 Y CB -0.074 38.395 38.460 0.015 0.000 0.980 226 Y HN 0.824 nan 8.280 nan 0.000 0.530 227 A N -0.310 122.564 122.820 0.091 0.000 1.940 227 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 227 A C 2.266 179.804 177.584 -0.076 0.000 1.176 227 A CA 2.303 54.347 52.037 0.012 0.000 0.631 227 A CB -1.241 17.749 19.000 -0.016 0.000 0.814 227 A HN 0.423 nan 8.150 nan 0.000 0.446 228 T N -0.626 113.796 114.554 -0.220 0.000 2.684 228 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 228 T C 1.793 176.262 174.700 -0.385 0.000 1.036 228 T CA 1.693 63.521 62.100 -0.453 0.000 1.148 228 T CB -0.480 67.880 68.868 -0.848 0.000 0.863 228 T HN 0.670 nan 8.240 nan 0.000 0.436 229 H N 0.136 119.181 119.070 -0.042 0.000 2.436 229 H HA 0.191 4.746 4.556 -0.002 0.000 0.294 229 H C 2.391 177.753 175.328 0.056 0.000 1.048 229 H CA 0.726 56.796 56.048 0.036 0.000 1.353 229 H CB -0.270 29.518 29.762 0.044 0.000 1.414 229 H HN 0.342 nan 8.280 nan 0.000 0.536 230 I N 1.078 121.730 120.570 0.136 0.000 2.179 230 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 230 I C 2.507 178.659 176.117 0.058 0.000 1.088 230 I CA 1.160 62.511 61.300 0.085 0.000 1.357 230 I CB -0.127 37.910 38.000 0.062 0.000 1.051 230 I HN 0.083 nan 8.210 nan 0.000 0.409 231 K N 0.525 120.943 120.400 0.030 0.000 2.147 231 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 231 K C 1.935 178.568 176.600 0.056 0.000 1.049 231 K CA 1.865 58.168 56.287 0.027 0.000 0.936 231 K CB -0.181 32.319 32.500 -0.001 0.000 0.722 231 K HN 0.412 nan 8.250 nan 0.000 0.446 232 S N 0.159 115.908 115.700 0.081 0.000 2.577 232 S HA -0.004 4.465 4.470 -0.001 0.000 0.219 232 S C 0.094 174.784 174.600 0.151 0.000 0.962 232 S CA 0.090 58.366 58.200 0.127 0.000 0.921 232 S CB 0.154 63.469 63.200 0.192 0.000 0.789 232 S HN 0.252 nan 8.310 nan 0.000 0.497 233 D N 1.481 121.968 120.400 0.145 0.000 2.686 233 D HA -0.200 4.439 4.640 -0.001 0.000 0.235 233 D C 0.097 176.567 176.300 0.284 0.000 1.160 233 D CA 0.882 54.993 54.000 0.186 0.000 0.645 233 D CB -2.102 38.818 40.800 0.200 0.000 1.039 233 D HN 0.451 nan 8.370 nan 0.000 0.423 234 S N -1.952 113.916 115.700 0.279 0.000 3.561 234 S HA -0.252 4.217 4.470 -0.001 0.000 0.318 234 S C 0.912 175.715 174.600 0.338 0.000 1.181 234 S CA 0.892 59.299 58.200 0.345 0.000 0.916 234 S CB -1.381 62.022 63.200 0.340 0.000 0.966 234 S HN 0.611 nan 8.310 nan 0.000 0.550 235 L N -0.540 120.843 121.223 0.266 0.000 3.202 235 L HA 0.299 4.638 4.340 -0.001 0.000 0.278 235 L C 1.399 178.389 176.870 0.200 0.000 1.268 235 L CA -0.259 54.703 54.840 0.203 0.000 1.034 235 L CB -0.056 42.082 42.059 0.133 0.000 1.407 235 L HN 0.387 nan 8.230 nan 0.000 0.581 236 Y N 2.113 122.489 120.300 0.126 0.000 2.114 236 Y HA -0.162 4.387 4.550 -0.001 0.000 0.284 236 Y C 1.484 177.419 175.900 0.058 0.000 1.143 236 Y CA 1.527 59.662 58.100 0.058 0.000 1.135 236 Y CB 0.255 38.700 38.460 -0.025 0.000 0.980 236 Y HN 0.492 nan 8.280 nan 0.000 0.499 237 N N -1.393 117.310 118.700 0.004 0.000 3.100 237 N HA 0.147 4.886 4.740 -0.001 0.000 0.344 237 N C -1.013 174.407 175.510 -0.149 0.000 1.413 237 N CA -0.233 52.729 53.050 -0.146 0.000 0.752 237 N CB 0.363 38.806 38.487 -0.073 0.000 1.519 237 N HN -0.064 nan 8.380 nan 0.000 0.620 238 T N 2.439 116.846 114.554 -0.244 0.000 2.799 238 T HA 0.291 4.640 4.350 -0.001 0.000 0.296 238 T C -2.101 172.423 174.700 -0.293 0.000 0.947 238 T CA -0.498 61.301 62.100 -0.501 0.000 1.141 238 T CB 0.562 69.182 68.868 -0.413 0.000 0.891 238 T HN 0.455 nan 8.240 nan 0.000 0.533 239 P HA 0.274 nan 4.420 nan 0.000 0.276 239 P C -2.718 174.524 177.300 -0.097 0.000 1.261 239 P CA -2.033 61.025 63.100 -0.070 0.000 0.800 239 P CB -0.136 31.618 31.700 0.091 0.000 1.066 240 P HA 0.034 nan 4.420 nan 0.000 0.252 240 P C 1.065 178.369 177.300 0.006 0.000 1.727 240 P CA 0.078 63.167 63.100 -0.017 0.000 1.134 240 P CB -0.575 31.123 31.700 -0.003 0.000 1.876 241 T N -0.665 113.851 114.554 -0.063 0.000 2.777 241 T HA -0.198 4.151 4.350 -0.001 0.000 0.266 241 T C 1.447 176.222 174.700 0.124 0.000 1.040 241 T CA 0.758 62.826 62.100 -0.054 0.000 1.141 241 T CB -1.050 67.573 68.868 -0.409 0.000 0.868 241 T HN 0.103 nan 8.240 nan 0.000 0.444 242 F N 2.150 122.075 119.950 -0.041 0.000 2.186 242 F HA 0.066 4.591 4.527 -0.002 0.000 0.299 242 F C 2.568 178.405 175.800 0.063 0.000 1.090 242 F CA 0.842 58.844 58.000 0.004 0.000 1.307 242 F CB -0.474 38.496 39.000 -0.050 0.000 1.019 242 F HN 0.115 nan 8.300 nan 0.000 0.489 243 S N 0.642 116.357 115.700 0.024 0.000 2.368 243 S HA -0.158 4.311 4.470 -0.001 0.000 0.225 243 S C 2.145 176.628 174.600 -0.195 0.000 1.030 243 S CA 1.585 59.725 58.200 -0.099 0.000 0.999 243 S CB -0.440 62.732 63.200 -0.047 0.000 0.844 243 S HN 0.381 nan 8.310 nan 0.000 0.459 244 I N 0.199 120.689 120.570 -0.134 0.000 2.315 244 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 244 I C 2.241 178.229 176.117 -0.216 0.000 1.117 244 I CA 1.243 62.389 61.300 -0.257 0.000 1.404 244 I CB -0.371 37.554 38.000 -0.124 0.000 1.071 244 I HN 0.326 nan 8.210 nan 0.000 0.419 245 Y N 1.410 121.568 120.300 -0.235 0.000 2.097 245 Y HA -0.310 4.240 4.550 -0.001 0.000 0.282 245 Y C 2.578 178.256 175.900 -0.370 0.000 1.152 245 Y CA 1.781 59.703 58.100 -0.296 0.000 1.136 245 Y CB -0.147 38.098 38.460 -0.359 0.000 0.975 245 Y HN -0.007 nan 8.280 nan 0.000 0.498 246 M N -0.306 118.933 119.600 -0.602 0.000 2.159 246 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 246 M C 2.263 178.307 176.300 -0.427 0.000 1.063 246 M CA 1.280 56.210 55.300 -0.617 0.000 1.110 246 M CB -1.396 30.907 32.600 -0.495 0.000 1.374 246 M HN 0.539 nan 8.290 nan 0.000 0.411 247 L N 0.553 121.562 121.223 -0.356 0.000 2.042 247 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 247 L C 2.652 179.369 176.870 -0.255 0.000 1.076 247 L CA 1.901 56.569 54.840 -0.287 0.000 0.749 247 L CB -0.716 41.136 42.059 -0.345 0.000 0.893 247 L HN 0.180 nan 8.230 nan 0.000 0.432 248 R N 0.077 120.398 120.500 -0.298 0.000 2.096 248 R HA -0.200 4.139 4.340 -0.001 0.000 0.240 248 R C 2.024 178.199 176.300 -0.209 0.000 1.139 248 R CA 2.038 58.004 56.100 -0.223 0.000 0.952 248 R CB -0.864 29.308 30.300 -0.213 0.000 0.854 248 R HN 0.501 nan 8.270 nan 0.000 0.436 249 N N 0.066 118.560 118.700 -0.343 0.000 2.166 249 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 249 N C 1.801 177.246 175.510 -0.109 0.000 1.019 249 N CA 1.177 54.068 53.050 -0.265 0.000 0.856 249 N CB -0.322 37.919 38.487 -0.410 0.000 0.993 249 N HN 0.038 nan 8.380 nan 0.000 0.426 250 V N 1.161 121.001 119.914 -0.122 0.000 2.379 250 V HA -0.115 4.004 4.120 -0.001 0.000 0.245 250 V C 2.282 178.458 176.094 0.136 0.000 1.044 250 V CA 1.018 63.321 62.300 0.005 0.000 1.036 250 V CB -0.499 31.286 31.823 -0.063 0.000 0.664 250 V HN 0.236 nan 8.190 nan 0.000 0.453 251 L N -0.242 120.999 121.223 0.030 0.000 2.079 251 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 251 L C 2.400 179.294 176.870 0.041 0.000 1.081 251 L CA 1.656 56.516 54.840 0.034 0.000 0.752 251 L CB -0.746 41.306 42.059 -0.011 0.000 0.896 251 L HN 0.347 nan 8.230 nan 0.000 0.433 252 D N -0.840 119.582 120.400 0.035 0.000 2.144 252 D HA -0.239 4.400 4.640 -0.001 0.000 0.199 252 D C 1.765 178.108 176.300 0.073 0.000 0.984 252 D CA 1.130 55.151 54.000 0.034 0.000 0.834 252 D CB -0.121 40.693 40.800 0.023 0.000 0.955 252 D HN 0.461 nan 8.370 nan 0.000 0.465 253 W N 1.500 122.766 121.300 -0.057 0.000 2.381 253 W HA -0.071 4.587 4.660 -0.002 0.000 0.301 253 W C 2.034 178.535 176.519 -0.031 0.000 1.205 253 W CA 0.959 58.279 57.345 -0.042 0.000 1.285 253 W CB -0.412 29.019 29.460 -0.049 0.000 1.133 253 W HN -0.135 nan 8.180 nan 0.000 0.521 254 I N 0.989 121.472 120.570 -0.145 0.000 2.226 254 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 254 I C 2.547 178.482 176.117 -0.303 0.000 1.100 254 I CA 1.905 62.974 61.300 -0.384 0.000 1.374 254 I CB -0.747 37.191 38.000 -0.102 0.000 1.057 254 I HN -0.016 nan 8.210 nan 0.000 0.413 255 K N 1.051 121.355 120.400 -0.159 0.000 2.057 255 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 255 K C 1.633 178.142 176.600 -0.150 0.000 1.049 255 K CA 1.862 58.075 56.287 -0.123 0.000 0.931 255 K CB -0.029 32.432 32.500 -0.064 0.000 0.714 255 K HN 0.179 nan 8.250 nan 0.000 0.440 256 D N 0.604 120.904 120.400 -0.166 0.000 2.178 256 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 256 D C 1.448 177.623 176.300 -0.208 0.000 0.980 256 D CA 0.883 54.795 54.000 -0.147 0.000 0.842 256 D CB 0.047 40.789 40.800 -0.097 0.000 0.948 256 D HN 0.171 nan 8.370 nan 0.000 0.472 257 L N -0.945 120.061 121.223 -0.360 0.000 2.591 257 L HA 0.260 4.599 4.340 -0.001 0.000 0.228 257 L C 1.605 178.340 176.870 -0.225 0.000 1.133 257 L CA 0.562 55.201 54.840 -0.334 0.000 0.880 257 L CB 0.088 41.809 42.059 -0.562 0.000 1.033 257 L HN 0.173 nan 8.230 nan 0.000 0.450 258 G N -2.414 106.275 108.800 -0.185 0.000 2.183 258 G HA2 0.139 4.098 3.960 -0.001 0.000 0.168 258 G HA3 0.139 4.098 3.960 -0.001 0.000 0.168 258 G C 0.718 175.550 174.900 -0.113 0.000 1.008 258 G CA -0.289 44.739 45.100 -0.121 0.000 0.677 258 G HN 0.767 nan 8.290 nan 0.000 0.498 259 G N -0.594 108.119 108.800 -0.144 0.000 2.693 259 G HA2 0.272 4.231 3.960 -0.001 0.000 0.226 259 G HA3 0.272 4.231 3.960 -0.001 0.000 0.226 259 G C 1.261 176.107 174.900 -0.090 0.000 1.354 259 G CA 1.368 46.403 45.100 -0.107 0.000 0.873 259 G HN 1.848 nan 8.290 nan 0.000 0.562 260 A N -1.186 121.601 122.820 -0.054 0.000 1.972 260 A HA 0.117 4.436 4.320 -0.001 0.000 0.219 260 A C 2.125 179.697 177.584 -0.020 0.000 1.169 260 A CA 2.531 54.551 52.037 -0.029 0.000 0.635 260 A CB -0.467 18.525 19.000 -0.012 0.000 0.810 260 A HN 0.838 nan 8.150 nan 0.000 0.446 261 E N 0.047 120.233 120.200 -0.025 0.000 2.072 261 E HA 0.086 4.436 4.350 -0.001 0.000 0.190 261 E C 2.180 178.768 176.600 -0.021 0.000 0.982 261 E CA 1.205 57.597 56.400 -0.013 0.000 0.803 261 E CB -0.446 29.246 29.700 -0.013 0.000 0.755 261 E HN 0.551 nan 8.360 nan 0.000 0.453 262 A N 0.505 123.299 122.820 -0.044 0.000 1.968 262 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 262 A C 2.136 179.690 177.584 -0.051 0.000 1.169 262 A CA 0.841 52.847 52.037 -0.052 0.000 0.638 262 A CB -0.356 18.595 19.000 -0.081 0.000 0.812 262 A HN 0.229 nan 8.150 nan 0.000 0.446 263 I N -0.150 120.383 120.570 -0.063 0.000 2.439 263 I HA -0.047 4.122 4.170 -0.001 0.000 0.251 263 I C 2.540 178.665 176.117 0.013 0.000 1.139 263 I CA 0.790 62.064 61.300 -0.042 0.000 1.438 263 I CB -0.546 37.420 38.000 -0.058 0.000 1.085 263 I HN 0.277 nan 8.210 nan 0.000 0.427 264 A N 0.251 123.082 122.820 0.017 0.000 1.908 264 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 264 A C 2.456 180.062 177.584 0.037 0.000 1.181 264 A CA 2.144 54.204 52.037 0.038 0.000 0.627 264 A CB -0.720 18.302 19.000 0.036 0.000 0.818 264 A HN 0.485 nan 8.150 nan 0.000 0.445 265 K N -0.768 119.644 120.400 0.021 0.000 2.057 265 K HA -0.257 4.063 4.320 -0.001 0.000 0.207 265 K C 2.278 178.897 176.600 0.032 0.000 1.049 265 K CA 1.822 58.122 56.287 0.022 0.000 0.931 265 K CB -0.196 32.309 32.500 0.009 0.000 0.714 265 K HN 0.446 nan 8.250 nan 0.000 0.440 266 Q N 0.950 120.768 119.800 0.030 0.000 2.061 266 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 266 Q C 1.674 177.714 176.000 0.067 0.000 0.984 266 Q CA 2.073 57.904 55.803 0.046 0.000 0.846 266 Q CB -0.099 28.666 28.738 0.045 0.000 0.902 266 Q HN 0.368 nan 8.270 nan 0.000 0.421 267 N N 0.156 118.901 118.700 0.074 0.000 2.142 267 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 267 N C 1.477 177.042 175.510 0.092 0.000 1.023 267 N CA 1.414 54.519 53.050 0.092 0.000 0.852 267 N CB -0.144 38.404 38.487 0.103 0.000 0.998 267 N HN 0.435 nan 8.380 nan 0.000 0.424 268 E N 0.866 121.113 120.200 0.079 0.000 2.077 268 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 268 E C 1.697 178.345 176.600 0.080 0.000 0.989 268 E CA 0.958 57.407 56.400 0.081 0.000 0.800 268 E CB -0.029 29.706 29.700 0.059 0.000 0.746 268 E HN 0.472 nan 8.360 nan 0.000 0.452 269 E N 0.839 121.078 120.200 0.065 0.000 2.051 269 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 269 E C 1.990 178.630 176.600 0.066 0.000 0.991 269 E CA 1.154 57.590 56.400 0.059 0.000 0.799 269 E CB 0.056 29.785 29.700 0.048 0.000 0.748 269 E HN 0.178 nan 8.360 nan 0.000 0.449 270 K N 0.704 121.147 120.400 0.073 0.000 2.026 270 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 270 K C 2.321 178.960 176.600 0.065 0.000 1.048 270 K CA 1.196 57.527 56.287 0.073 0.000 0.929 270 K CB -0.262 32.289 32.500 0.086 0.000 0.713 270 K HN 0.041 nan 8.250 nan 0.000 0.439 271 A N 2.374 125.246 122.820 0.086 0.000 1.908 271 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 271 A C 2.176 179.845 177.584 0.141 0.000 1.181 271 A CA 1.840 53.938 52.037 0.101 0.000 0.627 271 A CB -0.486 18.645 19.000 0.219 0.000 0.818 271 A HN 0.293 nan 8.150 nan 0.000 0.445 272 K N -0.462 120.025 120.400 0.146 0.000 2.103 272 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 272 K C 1.774 178.420 176.600 0.078 0.000 1.048 272 K CA 1.488 57.857 56.287 0.137 0.000 0.930 272 K CB -0.321 32.232 32.500 0.088 0.000 0.716 272 K HN 0.540 nan 8.250 nan 0.000 0.444 273 I N 0.816 121.410 120.570 0.039 0.000 2.208 273 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 273 I C 2.070 178.158 176.117 -0.048 0.000 1.097 273 I CA 1.276 62.580 61.300 0.005 0.000 1.363 273 I CB -0.147 37.860 38.000 0.012 0.000 1.051 273 I HN 0.183 nan 8.210 nan 0.000 0.413 274 I N -0.928 119.581 120.570 -0.101 0.000 2.277 274 I HA -0.256 3.913 4.170 -0.001 0.000 0.243 274 I C 2.322 178.286 176.117 -0.255 0.000 1.094 274 I CA 1.409 62.562 61.300 -0.245 0.000 1.393 274 I CB -0.499 37.292 38.000 -0.348 0.000 1.078 274 I HN 0.120 nan 8.210 nan 0.000 0.417 275 Y N 1.281 121.534 120.300 -0.079 0.000 2.224 275 Y HA -0.253 4.297 4.550 -0.001 0.000 0.289 275 Y C 2.348 178.208 175.900 -0.066 0.000 1.146 275 Y CA 1.018 59.075 58.100 -0.072 0.000 1.182 275 Y CB -0.261 38.182 38.460 -0.028 0.000 0.983 275 Y HN 0.183 nan 8.280 nan 0.000 0.524 276 D N -0.752 119.704 120.400 0.094 0.000 2.144 276 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 276 D C 2.075 178.377 176.300 0.004 0.000 0.984 276 D CA 1.752 55.779 54.000 0.044 0.000 0.834 276 D CB -0.542 40.276 40.800 0.030 0.000 0.955 276 D HN 0.276 nan 8.370 nan 0.000 0.465 277 T N 0.912 115.437 114.554 -0.049 0.000 2.746 277 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 277 T C 2.220 176.880 174.700 -0.066 0.000 1.039 277 T CA 0.585 62.635 62.100 -0.084 0.000 1.142 277 T CB -0.180 68.577 68.868 -0.185 0.000 0.866 277 T HN 0.176 nan 8.240 nan 0.000 0.444 278 I N 1.255 121.755 120.570 -0.117 0.000 2.226 278 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 278 I C 2.126 178.278 176.117 0.060 0.000 1.100 278 I CA 1.249 62.522 61.300 -0.045 0.000 1.374 278 I CB -0.293 37.656 38.000 -0.085 0.000 1.057 278 I HN 0.125 nan 8.210 nan 0.000 0.413 279 D N 0.318 120.748 120.400 0.051 0.000 2.277 279 D HA -0.094 4.545 4.640 -0.001 0.000 0.208 279 D C 1.745 178.070 176.300 0.043 0.000 0.962 279 D CA 0.800 54.832 54.000 0.053 0.000 0.865 279 D CB -0.087 40.741 40.800 0.047 0.000 0.939 279 D HN 0.300 nan 8.370 nan 0.000 0.510 280 E N 0.054 120.277 120.200 0.039 0.000 2.465 280 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 280 E C 1.324 177.950 176.600 0.043 0.000 1.053 280 E CA 0.051 56.469 56.400 0.031 0.000 0.869 280 E CB 0.267 29.978 29.700 0.018 0.000 0.977 280 E HN 0.181 nan 8.360 nan 0.000 0.483 281 S N 0.680 116.428 115.700 0.081 0.000 2.650 281 S HA -0.055 4.414 4.470 -0.001 0.000 0.219 281 S C 0.857 175.506 174.600 0.082 0.000 0.960 281 S CA 0.016 58.280 58.200 0.107 0.000 0.925 281 S CB -0.321 63.036 63.200 0.263 0.000 0.775 281 S HN 0.131 nan 8.310 nan 0.000 0.525 282 N N 1.153 119.887 118.700 0.057 0.000 2.716 282 N HA -0.190 4.549 4.740 -0.001 0.000 0.250 282 N C 0.834 176.378 175.510 0.055 0.000 1.033 282 N CA 1.228 54.305 53.050 0.045 0.000 0.727 282 N CB -1.638 36.866 38.487 0.029 0.000 0.950 282 N HN 1.158 nan 8.380 nan 0.000 0.541 283 G N -1.571 107.266 108.800 0.062 0.000 2.179 283 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.260 283 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.260 283 G C 0.682 175.589 174.900 0.011 0.000 0.977 283 G CA 0.455 45.579 45.100 0.039 0.000 0.641 283 G HN 0.520 nan 8.290 nan 0.000 0.533 284 F N 0.648 120.510 119.950 -0.147 0.000 2.186 284 F HA 0.300 4.826 4.527 -0.002 0.000 0.299 284 F C 1.123 176.632 175.800 -0.486 0.000 1.090 284 F CA 1.119 58.923 58.000 -0.328 0.000 1.307 284 F CB 0.079 38.820 39.000 -0.431 0.000 1.019 284 F HN 0.252 nan 8.300 nan 0.000 0.489 285 Y N -0.531 119.829 120.300 0.100 0.000 2.377 285 Y HA 0.543 5.092 4.550 -0.001 0.000 0.339 285 Y C -0.606 175.303 175.900 0.016 0.000 1.011 285 Y CA -1.340 56.760 58.100 0.000 0.000 1.093 285 Y CB 1.602 39.978 38.460 -0.141 0.000 1.201 285 Y HN -0.474 nan 8.280 nan 0.000 0.455 286 V N 2.678 122.718 119.914 0.210 0.000 2.443 286 V HA 0.527 4.647 4.120 -0.001 0.000 0.293 286 V C 0.293 176.523 176.094 0.226 0.000 1.021 286 V CA -0.993 61.403 62.300 0.159 0.000 0.848 286 V CB 1.479 33.360 31.823 0.097 0.000 0.998 286 V HN 0.983 nan 8.190 nan 0.000 0.424 287 G N 1.017 109.942 108.800 0.209 0.000 2.432 287 G HA2 0.253 4.212 3.960 -0.001 0.000 0.257 287 G HA3 0.253 4.212 3.960 -0.001 0.000 0.257 287 G C 0.538 175.580 174.900 0.237 0.000 1.238 287 G CA 0.057 45.319 45.100 0.270 0.000 0.838 287 G HN 0.959 nan 8.290 nan 0.000 0.547 288 H N 2.128 121.313 119.070 0.192 0.000 2.357 288 H HA 0.169 4.724 4.556 -0.001 0.000 0.301 288 H C 1.876 177.298 175.328 0.156 0.000 1.082 288 H CA 1.453 57.600 56.048 0.165 0.000 1.342 288 H CB 0.021 29.894 29.762 0.184 0.000 1.389 288 H HN 0.618 nan 8.280 nan 0.000 0.511 289 A N 0.874 123.793 122.820 0.165 0.000 2.371 289 A HA 0.145 4.464 4.320 -0.001 0.000 0.257 289 A C 0.004 177.578 177.584 -0.015 0.000 1.089 289 A CA -0.432 51.645 52.037 0.066 0.000 0.794 289 A CB 0.180 19.272 19.000 0.154 0.000 1.029 289 A HN 0.649 nan 8.150 nan 0.000 0.488 290 E N 0.845 121.014 120.200 -0.052 0.000 2.398 290 E HA 0.033 4.382 4.350 -0.001 0.000 0.263 290 E C 0.471 177.027 176.600 -0.073 0.000 1.046 290 E CA -0.164 56.199 56.400 -0.061 0.000 0.908 290 E CB 0.735 30.396 29.700 -0.064 0.000 0.963 290 E HN 0.638 nan 8.360 nan 0.000 0.431 291 K N 1.533 121.879 120.400 -0.089 0.000 2.063 291 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 291 K C 1.896 178.415 176.600 -0.136 0.000 1.048 291 K CA 1.329 57.535 56.287 -0.133 0.000 0.928 291 K CB -0.214 32.218 32.500 -0.113 0.000 0.713 291 K HN 0.672 nan 8.250 nan 0.000 0.442 292 G N -0.282 108.456 108.800 -0.104 0.000 2.625 292 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.214 292 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.214 292 G C 1.043 175.884 174.900 -0.098 0.000 1.132 292 G CA 0.526 45.564 45.100 -0.103 0.000 0.782 292 G HN 0.152 nan 8.290 nan 0.000 0.538 293 S N -0.624 115.027 115.700 -0.081 0.000 2.701 293 S HA 0.254 4.723 4.470 -0.001 0.000 0.242 293 S C 0.793 175.389 174.600 -0.007 0.000 1.025 293 S CA -0.673 57.499 58.200 -0.046 0.000 1.016 293 S CB 0.599 63.784 63.200 -0.025 0.000 0.977 293 S HN 0.315 nan 8.310 nan 0.000 0.546 294 R N 2.484 122.942 120.500 -0.071 0.000 2.502 294 R HA 0.124 4.463 4.340 -0.001 0.000 0.292 294 R C 0.460 176.804 176.300 0.073 0.000 0.998 294 R CA 0.146 56.208 56.100 -0.063 0.000 1.056 294 R CB 0.329 30.324 30.300 -0.509 0.000 0.939 294 R HN 0.163 nan 8.270 nan 0.000 0.411 295 S N 2.652 118.482 115.700 0.217 0.000 2.576 295 S HA 0.078 4.548 4.470 -0.001 0.000 0.276 295 S C 1.224 175.991 174.600 0.279 0.000 1.339 295 S CA -0.582 57.755 58.200 0.229 0.000 1.039 295 S CB 0.568 63.908 63.200 0.234 0.000 0.902 295 S HN 0.574 nan 8.310 nan 0.000 0.516 296 L N 3.907 125.255 121.223 0.209 0.000 2.567 296 L HA 0.118 4.457 4.340 -0.001 0.000 0.225 296 L C 1.753 178.707 176.870 0.140 0.000 1.119 296 L CA 0.158 55.117 54.840 0.199 0.000 0.871 296 L CB -0.184 41.968 42.059 0.155 0.000 1.036 296 L HN 0.663 nan 8.230 nan 0.000 0.459 297 M N -1.021 118.652 119.600 0.121 0.000 2.653 297 M HA 0.166 4.645 4.480 -0.001 0.000 0.259 297 M C -0.232 175.993 176.300 -0.126 0.000 1.244 297 M CA 0.684 55.994 55.300 0.017 0.000 1.163 297 M CB -0.116 32.568 32.600 0.140 0.000 1.309 297 M HN 0.114 nan 8.290 nan 0.000 0.509 298 N N 0.159 118.865 118.700 0.011 0.000 2.519 298 N HA 0.352 5.091 4.740 -0.001 0.000 0.286 298 N C -1.232 174.330 175.510 0.088 0.000 1.079 298 N CA -0.190 52.865 53.050 0.009 0.000 0.878 298 N CB 2.698 41.227 38.487 0.069 0.000 1.375 298 N HN -0.220 nan 8.380 nan 0.000 0.514 299 V N 1.872 121.809 119.914 0.038 0.000 2.334 299 V HA 0.391 4.510 4.120 -0.001 0.000 0.267 299 V C 0.236 176.427 176.094 0.162 0.000 1.040 299 V CA -0.482 61.839 62.300 0.035 0.000 0.866 299 V CB 0.424 32.111 31.823 -0.227 0.000 1.019 299 V HN 0.754 nan 8.190 nan 0.000 0.468 300 T N 3.337 118.025 114.554 0.224 0.000 2.829 300 T HA 0.848 5.197 4.350 -0.001 0.000 0.282 300 T C -0.700 174.187 174.700 0.312 0.000 0.990 300 T CA -0.509 61.693 62.100 0.171 0.000 1.028 300 T CB 1.270 70.211 68.868 0.122 0.000 0.951 300 T HN 0.557 nan 8.240 nan 0.000 0.460 301 F N -0.521 119.445 119.950 0.026 0.000 2.713 301 F HA 0.707 5.233 4.527 -0.002 0.000 0.311 301 F C -1.320 174.489 175.800 0.015 0.000 1.141 301 F CA -1.310 56.712 58.000 0.037 0.000 0.939 301 F CB 1.391 40.385 39.000 -0.010 0.000 1.325 301 F HN 0.470 nan 8.300 nan 0.000 0.453 302 N N 0.948 119.765 118.700 0.195 0.000 2.265 302 N HA 0.612 5.351 4.740 -0.001 0.000 0.300 302 N C -1.377 174.204 175.510 0.118 0.000 1.148 302 N CA -0.455 52.633 53.050 0.063 0.000 0.772 302 N CB 2.720 41.227 38.487 0.033 0.000 1.434 302 N HN 0.443 nan 8.380 nan 0.000 0.481 303 L N 1.179 122.394 121.223 -0.013 0.000 2.567 303 L HA 0.389 4.728 4.340 -0.001 0.000 0.238 303 L C 2.151 178.896 176.870 -0.209 0.000 1.168 303 L CA -0.055 54.663 54.840 -0.203 0.000 0.817 303 L CB 0.289 42.186 42.059 -0.270 0.000 1.409 303 L HN 0.419 nan 8.230 nan 0.000 0.502 304 R N -0.383 119.923 120.500 -0.323 0.000 2.189 304 R HA -0.025 4.314 4.340 -0.001 0.000 0.218 304 R C -0.499 175.733 176.300 -0.114 0.000 1.074 304 R CA 0.811 56.794 56.100 -0.196 0.000 0.991 304 R CB -0.279 29.889 30.300 -0.220 0.000 0.883 304 R HN 0.834 nan 8.270 nan 0.000 0.457 305 N N -2.430 116.209 118.700 -0.102 0.000 2.934 305 N HA -0.020 4.720 4.740 -0.001 0.000 0.253 305 N C -0.096 175.395 175.510 -0.033 0.000 1.466 305 N CA -0.729 52.290 53.050 -0.051 0.000 0.858 305 N CB 0.619 39.084 38.487 -0.037 0.000 1.459 305 N HN -0.310 nan 8.380 nan 0.000 0.532 306 E N -0.056 120.135 120.200 -0.016 0.000 2.150 306 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 306 E C 1.328 177.935 176.600 0.011 0.000 0.985 306 E CA 1.574 57.970 56.400 -0.007 0.000 0.814 306 E CB -0.017 29.680 29.700 -0.006 0.000 0.752 306 E HN 0.722 nan 8.360 nan 0.000 0.466 307 E N 0.196 120.407 120.200 0.017 0.000 2.051 307 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 307 E C 1.988 178.635 176.600 0.080 0.000 0.991 307 E CA 1.603 58.029 56.400 0.042 0.000 0.799 307 E CB -0.428 29.295 29.700 0.038 0.000 0.748 307 E HN 0.400 nan 8.360 nan 0.000 0.449 308 L N 0.635 121.903 121.223 0.074 0.000 2.083 308 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 308 L C 2.356 179.312 176.870 0.144 0.000 1.083 308 L CA 1.029 55.960 54.840 0.153 0.000 0.752 308 L CB -0.568 41.512 42.059 0.036 0.000 0.899 308 L HN 0.246 nan 8.230 nan 0.000 0.433 309 N N 0.008 118.740 118.700 0.054 0.000 2.061 309 N HA -0.237 4.502 4.740 -0.001 0.000 0.193 309 N C 1.878 177.430 175.510 0.070 0.000 1.030 309 N CA 1.475 54.553 53.050 0.046 0.000 0.856 309 N CB -0.206 38.278 38.487 -0.005 0.000 1.023 309 N HN 0.429 nan 8.380 nan 0.000 0.424 310 Q N 0.208 120.041 119.800 0.054 0.000 2.123 310 Q HA -0.076 4.263 4.340 -0.001 0.000 0.199 310 Q C 2.034 178.064 176.000 0.049 0.000 0.966 310 Q CA 0.970 56.795 55.803 0.037 0.000 0.845 310 Q CB -0.068 28.689 28.738 0.032 0.000 0.907 310 Q HN 0.556 nan 8.270 nan 0.000 0.439 311 Q N -0.187 119.682 119.800 0.115 0.000 2.119 311 Q HA -0.167 4.172 4.340 -0.001 0.000 0.201 311 Q C 1.835 177.849 176.000 0.023 0.000 0.972 311 Q CA 1.191 57.096 55.803 0.170 0.000 0.847 311 Q CB -0.286 28.673 28.738 0.369 0.000 0.903 311 Q HN 0.290 nan 8.270 nan 0.000 0.433 312 F N 1.745 121.492 119.950 -0.339 0.000 2.075 312 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 312 F C 1.794 177.367 175.800 -0.378 0.000 1.113 312 F CA 1.331 58.840 58.000 -0.818 0.000 1.218 312 F CB -0.215 38.379 39.000 -0.677 0.000 0.984 312 F HN -0.067 nan 8.300 nan 0.000 0.472 313 L N -0.085 120.984 121.223 -0.256 0.000 2.131 313 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 313 L C 2.729 179.462 176.870 -0.228 0.000 1.092 313 L CA 1.067 55.733 54.840 -0.290 0.000 0.759 313 L CB -1.092 40.908 42.059 -0.097 0.000 0.903 313 L HN 0.297 nan 8.230 nan 0.000 0.435 314 A N 0.189 122.927 122.820 -0.138 0.000 1.929 314 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 314 A C 2.307 179.845 177.584 -0.077 0.000 1.176 314 A CA 1.774 53.771 52.037 -0.068 0.000 0.628 314 A CB -0.301 18.694 19.000 -0.009 0.000 0.816 314 A HN 0.266 nan 8.150 nan 0.000 0.444 315 K N 0.334 120.657 120.400 -0.129 0.000 2.057 315 K HA 0.052 4.371 4.320 -0.001 0.000 0.206 315 K C 1.961 178.480 176.600 -0.136 0.000 1.050 315 K CA 1.582 57.820 56.287 -0.082 0.000 0.935 315 K CB -0.501 31.985 32.500 -0.023 0.000 0.715 315 K HN 0.277 nan 8.250 nan 0.000 0.439 316 A N 1.558 124.156 122.820 -0.371 0.000 1.883 316 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 316 A C 2.162 179.807 177.584 0.101 0.000 1.186 316 A CA 2.009 53.869 52.037 -0.294 0.000 0.624 316 A CB -0.720 17.901 19.000 -0.631 0.000 0.822 316 A HN 0.448 nan 8.150 nan 0.000 0.444 317 K N 0.518 120.920 120.400 0.004 0.000 2.057 317 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 317 K C 1.998 178.651 176.600 0.088 0.000 1.049 317 K CA 1.899 58.230 56.287 0.073 0.000 0.931 317 K CB -0.288 32.224 32.500 0.021 0.000 0.714 317 K HN 0.741 nan 8.250 nan 0.000 0.440 318 E N -0.020 120.218 120.200 0.064 0.000 2.204 318 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 318 E C 1.464 178.131 176.600 0.112 0.000 0.990 318 E CA 0.962 57.405 56.400 0.072 0.000 0.821 318 E CB 0.010 29.746 29.700 0.059 0.000 0.750 318 E HN 0.266 nan 8.360 nan 0.000 0.477 319 Q N -0.137 119.779 119.800 0.192 0.000 2.320 319 Q HA 0.119 4.458 4.340 -0.001 0.000 0.201 319 Q C 0.848 177.009 176.000 0.269 0.000 0.910 319 Q CA 0.762 56.730 55.803 0.276 0.000 0.946 319 Q CB 1.290 30.278 28.738 0.416 0.000 1.062 319 Q HN 0.597 nan 8.270 nan 0.000 0.503 320 G N 0.477 109.384 108.800 0.178 0.000 2.179 320 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 320 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 320 G C -0.198 174.713 174.900 0.018 0.000 0.990 320 G CA -0.509 44.590 45.100 -0.000 0.000 0.646 320 G HN 0.251 nan 8.290 nan 0.000 0.517 321 F N 0.826 120.927 119.950 0.251 0.000 2.427 321 F HA 0.571 5.097 4.527 -0.001 0.000 0.352 321 F C 0.754 176.656 175.800 0.171 0.000 1.100 321 F CA -0.502 57.674 58.000 0.295 0.000 1.191 321 F CB 1.672 40.775 39.000 0.171 0.000 1.128 321 F HN -0.027 nan 8.300 nan 0.000 0.533 322 V N 2.214 122.336 119.914 0.347 0.000 2.495 322 V HA 0.653 4.772 4.120 -0.001 0.000 0.298 322 V C 0.489 176.737 176.094 0.257 0.000 1.031 322 V CA -0.424 62.006 62.300 0.217 0.000 0.871 322 V CB 1.051 32.947 31.823 0.121 0.000 0.988 322 V HN 0.981 nan 8.190 nan 0.000 0.432 323 G N 3.531 112.435 108.800 0.173 0.000 2.141 323 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.242 323 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.242 323 G C 0.495 175.473 174.900 0.131 0.000 0.982 323 G CA 0.355 45.548 45.100 0.155 0.000 0.662 323 G HN 0.638 nan 8.290 nan 0.000 0.527 324 L N -0.280 120.998 121.223 0.092 0.000 2.395 324 L HA 0.123 4.463 4.340 -0.001 0.000 0.218 324 L C 1.332 178.168 176.870 -0.056 0.000 1.130 324 L CA 0.129 54.967 54.840 -0.003 0.000 0.826 324 L CB -0.290 41.728 42.059 -0.069 0.000 0.941 324 L HN 0.211 nan 8.230 nan 0.000 0.451 325 N N 0.794 119.473 118.700 -0.035 0.000 2.454 325 N HA 0.122 4.861 4.740 -0.001 0.000 0.260 325 N C 0.608 176.079 175.510 -0.066 0.000 1.218 325 N CA 0.379 53.393 53.050 -0.060 0.000 0.904 325 N CB 0.627 39.088 38.487 -0.044 0.000 1.065 325 N HN 0.103 nan 8.380 nan 0.000 0.462 326 G N 0.772 109.510 108.800 -0.105 0.000 2.690 326 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.239 326 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.239 326 G C -0.143 174.735 174.900 -0.038 0.000 1.233 326 G CA -0.304 44.743 45.100 -0.089 0.000 0.847 326 G HN 0.664 nan 8.290 nan 0.000 0.588 327 H N 0.834 119.844 119.070 -0.100 0.000 3.038 327 H HA -0.046 4.509 4.556 -0.002 0.000 0.338 327 H C 1.993 177.263 175.328 -0.095 0.000 1.041 327 H CA 0.279 56.278 56.048 -0.082 0.000 1.394 327 H CB 0.742 30.436 29.762 -0.113 0.000 1.357 327 H HN 0.647 nan 8.280 nan 0.000 0.600 328 R N 2.630 122.796 120.500 -0.556 0.000 2.127 328 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 328 R C 1.579 177.815 176.300 -0.106 0.000 1.134 328 R CA 1.760 57.688 56.100 -0.287 0.000 0.975 328 R CB -0.798 29.314 30.300 -0.313 0.000 0.865 328 R HN 0.591 nan 8.270 nan 0.000 0.447 329 S N 0.290 116.030 115.700 0.066 0.000 2.515 329 S HA -0.049 4.420 4.470 -0.001 0.000 0.231 329 S C 1.862 176.478 174.600 0.026 0.000 0.987 329 S CA 0.799 59.062 58.200 0.105 0.000 0.936 329 S CB -0.048 63.262 63.200 0.184 0.000 0.766 329 S HN 0.387 nan 8.310 nan 0.000 0.528 330 V N -3.883 116.018 119.914 -0.023 0.000 3.426 330 V HA 0.657 4.776 4.120 -0.001 0.000 0.279 330 V C 1.140 177.183 176.094 -0.084 0.000 1.544 330 V CA -0.013 62.232 62.300 -0.091 0.000 1.017 330 V CB -0.667 30.999 31.823 -0.263 0.000 0.821 330 V HN 0.835 nan 8.190 nan 0.000 0.432 331 G N 0.523 109.276 108.800 -0.078 0.000 2.593 331 G HA2 0.285 4.244 3.960 -0.001 0.000 0.237 331 G HA3 0.285 4.244 3.960 -0.001 0.000 0.237 331 G C 0.946 175.782 174.900 -0.108 0.000 1.312 331 G CA 0.179 45.232 45.100 -0.078 0.000 0.896 331 G HN 2.372 nan 8.290 nan 0.000 0.574 332 G N -1.990 106.746 108.800 -0.106 0.000 2.575 332 G HA2 0.101 4.060 3.960 -0.001 0.000 0.267 332 G HA3 0.101 4.060 3.960 -0.001 0.000 0.267 332 G C 0.516 175.273 174.900 -0.239 0.000 1.264 332 G CA 1.032 46.036 45.100 -0.160 0.000 0.935 332 G HN 2.317 nan 8.290 nan 0.000 0.568 333 C N -0.734 118.303 119.300 -0.439 0.000 2.667 333 C HA 0.949 5.408 4.460 -0.001 0.000 0.323 333 C C 0.405 175.079 174.990 -0.527 0.000 1.214 333 C CA -0.491 58.166 59.018 -0.601 0.000 1.721 333 C CB 1.824 28.826 27.740 -1.229 0.000 2.275 333 C HN 1.029 nan 8.230 nan 0.000 0.491 334 R N 0.954 121.263 120.500 -0.318 0.000 2.549 334 R HA 0.571 4.910 4.340 -0.001 0.000 0.291 334 R C -1.183 175.084 176.300 -0.054 0.000 1.164 334 R CA -0.071 55.951 56.100 -0.131 0.000 0.973 334 R CB 0.898 31.169 30.300 -0.047 0.000 1.210 334 R HN 0.956 nan 8.270 nan 0.000 0.422 335 A N 3.248 126.065 122.820 -0.005 0.000 2.316 335 A HA 0.403 4.722 4.320 -0.001 0.000 0.311 335 A C -0.482 177.154 177.584 0.087 0.000 1.339 335 A CA -0.354 51.664 52.037 -0.032 0.000 0.960 335 A CB 0.824 19.725 19.000 -0.165 0.000 1.152 335 A HN 0.646 nan 8.150 nan 0.000 0.547 336 S N 1.930 117.728 115.700 0.162 0.000 2.489 336 S HA 0.448 4.917 4.470 -0.001 0.000 0.277 336 S C 0.470 175.048 174.600 -0.036 0.000 1.230 336 S CA -0.293 57.849 58.200 -0.097 0.000 1.053 336 S CB 0.224 63.326 63.200 -0.163 0.000 0.955 336 S HN 0.758 nan 8.310 nan 0.000 0.488 337 I N -0.095 120.349 120.570 -0.211 0.000 2.979 337 I HA 0.401 4.571 4.170 -0.001 0.000 0.337 337 I C -0.640 175.446 176.117 -0.052 0.000 1.453 337 I CA -0.865 60.416 61.300 -0.031 0.000 0.891 337 I CB -0.295 37.755 38.000 0.085 0.000 1.887 337 I HN 0.418 nan 8.210 nan 0.000 0.546 338 Y N 0.862 121.222 120.300 0.100 0.000 2.452 338 Y HA -0.009 4.540 4.550 -0.001 0.000 0.355 338 Y C 1.843 177.799 175.900 0.094 0.000 1.266 338 Y CA 0.083 58.235 58.100 0.086 0.000 1.514 338 Y CB 0.062 38.557 38.460 0.059 0.000 1.363 338 Y HN 0.259 nan 8.280 nan 0.000 0.677 339 N N 0.710 119.595 118.700 0.309 0.000 2.089 339 N HA -0.274 4.465 4.740 -0.001 0.000 0.198 339 N C 1.560 177.265 175.510 0.326 0.000 1.017 339 N CA 1.948 55.177 53.050 0.299 0.000 0.880 339 N CB -0.679 38.021 38.487 0.355 0.000 1.042 339 N HN 0.720 nan 8.380 nan 0.000 0.446 340 A N 0.290 123.220 122.820 0.184 0.000 2.208 340 A HA 0.164 4.483 4.320 -0.001 0.000 0.209 340 A C 0.580 178.155 177.584 -0.016 0.000 1.161 340 A CA -0.127 51.895 52.037 -0.026 0.000 0.782 340 A CB 0.102 18.925 19.000 -0.296 0.000 0.816 340 A HN 0.042 nan 8.150 nan 0.000 0.477 341 V N 3.448 123.382 119.914 0.034 0.000 2.485 341 V HA 0.132 4.251 4.120 -0.001 0.000 0.287 341 V C -1.935 174.152 176.094 -0.012 0.000 1.022 341 V CA -1.186 61.083 62.300 -0.052 0.000 1.067 341 V CB 0.575 32.339 31.823 -0.099 0.000 0.967 341 V HN 0.354 nan 8.190 nan 0.000 0.479 342 P HA 0.208 nan 4.420 nan 0.000 0.277 342 P C 0.974 178.300 177.300 0.043 0.000 1.240 342 P CA -0.329 62.789 63.100 0.030 0.000 0.798 342 P CB 1.461 33.174 31.700 0.022 0.000 0.979 343 I N 1.490 122.101 120.570 0.068 0.000 2.454 343 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 343 I C 1.434 177.595 176.117 0.073 0.000 1.156 343 I CA 1.739 63.082 61.300 0.071 0.000 1.433 343 I CB -0.199 37.842 38.000 0.068 0.000 1.082 343 I HN 0.295 nan 8.210 nan 0.000 0.432 344 D N 1.070 121.515 120.400 0.074 0.000 2.312 344 D HA -0.132 4.508 4.640 -0.001 0.000 0.211 344 D C 1.957 178.313 176.300 0.093 0.000 0.964 344 D CA 1.103 55.153 54.000 0.083 0.000 0.877 344 D CB -0.421 40.435 40.800 0.092 0.000 0.924 344 D HN 0.379 nan 8.370 nan 0.000 0.515 345 A N 0.324 123.207 122.820 0.105 0.000 1.930 345 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 345 A C 2.416 180.141 177.584 0.234 0.000 1.175 345 A CA 1.272 53.377 52.037 0.115 0.000 0.627 345 A CB -0.980 17.991 19.000 -0.049 0.000 0.815 345 A HN 0.441 nan 8.150 nan 0.000 0.443 346 C N -0.710 118.722 119.300 0.219 0.000 2.446 346 C HA -0.024 4.435 4.460 -0.001 0.000 0.277 346 C C 2.545 177.601 174.990 0.111 0.000 1.275 346 C CA 0.815 59.979 59.018 0.243 0.000 1.727 346 C CB -1.327 26.508 27.740 0.159 0.000 2.010 346 C HN 0.629 nan 8.230 nan 0.000 0.486 347 I N 1.696 122.308 120.570 0.069 0.000 2.208 347 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 347 I C 2.784 178.908 176.117 0.011 0.000 1.097 347 I CA 1.660 62.979 61.300 0.032 0.000 1.363 347 I CB -0.594 37.428 38.000 0.036 0.000 1.051 347 I HN 0.281 nan 8.210 nan 0.000 0.413 348 A N 0.715 123.516 122.820 -0.030 0.000 1.908 348 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 348 A C 2.266 179.879 177.584 0.048 0.000 1.181 348 A CA 1.777 53.744 52.037 -0.116 0.000 0.627 348 A CB -0.842 17.723 19.000 -0.725 0.000 0.818 348 A HN 0.404 nan 8.150 nan 0.000 0.445 349 L N 0.042 121.328 121.223 0.105 0.000 2.046 349 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 349 L C 2.454 179.231 176.870 -0.156 0.000 1.077 349 L CA 2.499 57.281 54.840 -0.096 0.000 0.747 349 L CB -0.684 41.294 42.059 -0.135 0.000 0.896 349 L HN 0.509 nan 8.230 nan 0.000 0.432 350 R N -0.528 119.916 120.500 -0.093 0.000 2.083 350 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 350 R C 2.174 178.442 176.300 -0.053 0.000 1.137 350 R CA 1.825 57.864 56.100 -0.102 0.000 0.951 350 R CB -0.368 29.894 30.300 -0.063 0.000 0.851 350 R HN 0.493 nan 8.270 nan 0.000 0.434 351 E N 0.475 120.666 120.200 -0.016 0.000 2.085 351 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 351 E C 2.043 178.664 176.600 0.036 0.000 0.994 351 E CA 1.403 57.813 56.400 0.018 0.000 0.801 351 E CB -0.170 29.553 29.700 0.039 0.000 0.743 351 E HN 0.284 nan 8.360 nan 0.000 0.453 352 L N 0.546 121.772 121.223 0.004 0.000 2.012 352 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 352 L C 2.326 179.282 176.870 0.144 0.000 1.073 352 L CA 1.673 56.517 54.840 0.005 0.000 0.748 352 L CB -0.274 41.604 42.059 -0.302 0.000 0.891 352 L HN 0.108 nan 8.230 nan 0.000 0.431 353 M N -1.250 118.395 119.600 0.075 0.000 2.175 353 M HA -0.181 4.299 4.480 -0.001 0.000 0.264 353 M C 2.169 178.612 176.300 0.239 0.000 1.063 353 M CA 1.737 57.124 55.300 0.145 0.000 1.119 353 M CB -0.264 32.132 32.600 -0.340 0.000 1.377 353 M HN 0.272 nan 8.290 nan 0.000 0.415 354 I N -0.203 120.427 120.570 0.100 0.000 2.353 354 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 354 I C 2.424 178.567 176.117 0.044 0.000 1.119 354 I CA 0.843 62.179 61.300 0.060 0.000 1.417 354 I CB -0.387 37.624 38.000 0.018 0.000 1.078 354 I HN 0.334 nan 8.210 nan 0.000 0.421 355 Q N 0.098 119.949 119.800 0.085 0.000 2.123 355 Q HA -0.159 4.180 4.340 -0.001 0.000 0.199 355 Q C 2.121 178.171 176.000 0.082 0.000 0.966 355 Q CA 1.412 57.252 55.803 0.063 0.000 0.845 355 Q CB -0.766 28.020 28.738 0.080 0.000 0.907 355 Q HN 0.435 nan 8.270 nan 0.000 0.439 356 F N 2.565 122.559 119.950 0.073 0.000 2.095 356 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 356 F C 2.419 178.171 175.800 -0.079 0.000 1.104 356 F CA 1.803 59.877 58.000 0.123 0.000 1.232 356 F CB -0.018 39.215 39.000 0.388 0.000 0.987 356 F HN 0.004 nan 8.300 nan 0.000 0.475 357 K N 0.330 120.612 120.400 -0.197 0.000 2.026 357 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 357 K C 2.003 178.208 176.600 -0.659 0.000 1.048 357 K CA 1.994 57.664 56.287 -1.028 0.000 0.929 357 K CB -0.350 31.598 32.500 -0.920 0.000 0.713 357 K HN 0.356 nan 8.250 nan 0.000 0.439 358 E N 0.018 120.019 120.200 -0.331 0.000 2.150 358 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 358 E C 1.178 177.654 176.600 -0.207 0.000 0.985 358 E CA 0.787 57.051 56.400 -0.226 0.000 0.814 358 E CB 0.085 29.711 29.700 -0.125 0.000 0.752 358 E HN 0.336 nan 8.360 nan 0.000 0.466 359 N N -0.068 118.495 118.700 -0.228 0.000 2.336 359 N HA 0.094 4.833 4.740 -0.001 0.000 0.189 359 N C -0.165 175.186 175.510 -0.265 0.000 1.113 359 N CA 0.143 53.075 53.050 -0.196 0.000 0.858 359 N CB 0.563 38.961 38.487 -0.148 0.000 0.970 359 N HN 0.042 nan 8.380 nan 0.000 0.471 360 A N 0.000 122.613 122.820 -0.345 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.875 52.037 -0.271 0.000 0.836 360 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486