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 2bi2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKQVFNFNAG PSALPKPALE RAQKELLNFN DTQMSVMELS HRSQSYEEVH DATA SEQUENCE EQAQNLLREL LQIPNDYQIL FLQGGASLQF TMLPMNLLTK GTIGNYVLTG DATA SEQUENCE SWSEKALKEA KLLGETHIAA STKANSYQSI PDFSEFQLNE NDAYLHITSN DATA SEQUENCE NTIYGTQYQN FPEINHAPLI ADMSSDILSR PLKVNQFGMI YAGAQKNLGP DATA SEQUENCE SGVTVVIVKK DLLNTKVEQV PTMLQYATHI KSDSLYNTPP TFSIYMLRNV DATA SEQUENCE LDWIKDLGGA EAIAKQNEEK AKIIYDTIDE SNGFYVGHAE KGSRSLMNVT DATA SEQUENCE FNLRNEELNQ QFLAKAKEQG FVGLNGHRSV GGCRASIYNA VPIDACIALR DATA SEQUENCE ELMIQFKENA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.053 176.094 -0.068 0.000 1.182 1 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 2 K N 1.804 122.160 120.400 -0.073 0.000 2.234 2 K HA 0.276 4.595 4.320 -0.001 0.000 0.251 2 K C 0.050 176.549 176.600 -0.170 0.000 1.011 2 K CA 0.553 56.786 56.287 -0.090 0.000 0.889 2 K CB 0.692 33.151 32.500 -0.069 0.000 1.011 2 K HN 1.113 nan 8.250 nan 0.000 0.505 3 Q N 0.274 119.940 119.800 -0.224 0.000 2.340 3 Q HA 0.379 4.718 4.340 -0.001 0.000 0.249 3 Q C -0.841 174.750 176.000 -0.681 0.000 0.957 3 Q CA -0.878 54.633 55.803 -0.487 0.000 0.882 3 Q CB 1.252 29.684 28.738 -0.510 0.000 1.235 3 Q HN 0.314 nan 8.270 nan 0.000 0.439 4 V N 3.193 122.609 119.914 -0.829 0.000 2.588 4 V HA 0.455 4.574 4.120 -0.001 0.000 0.304 4 V C -1.209 174.342 176.094 -0.905 0.000 1.042 4 V CA -0.675 61.209 62.300 -0.692 0.000 0.877 4 V CB 1.172 32.791 31.823 -0.339 0.000 0.996 4 V HN 0.685 nan 8.190 nan 0.000 0.425 5 F N 3.095 122.876 119.950 -0.282 0.000 2.427 5 F HA 0.476 5.002 4.527 -0.001 0.000 0.348 5 F C 0.372 176.092 175.800 -0.134 0.000 1.125 5 F CA -0.649 57.189 58.000 -0.270 0.000 0.989 5 F CB 1.373 40.146 39.000 -0.378 0.000 1.165 5 F HN 0.382 nan 8.300 nan 0.000 0.442 6 N N 3.728 122.357 118.700 -0.119 0.000 2.558 6 N HA 0.205 4.944 4.740 -0.001 0.000 0.233 6 N C -0.633 174.775 175.510 -0.169 0.000 1.038 6 N CA -0.277 52.726 53.050 -0.078 0.000 0.934 6 N CB 0.010 38.443 38.487 -0.091 0.000 1.175 6 N HN 0.496 nan 8.380 nan 0.000 0.512 7 F N 0.921 120.953 119.950 0.136 0.000 2.730 7 F HA 0.297 4.824 4.527 -0.001 0.000 0.295 7 F C 0.765 176.628 175.800 0.105 0.000 1.143 7 F CA -0.727 57.343 58.000 0.117 0.000 1.367 7 F CB -0.041 39.044 39.000 0.143 0.000 0.970 7 F HN 0.231 nan 8.300 nan 0.000 0.514 8 N N 0.816 119.645 118.700 0.216 0.000 2.407 8 N HA 0.029 4.769 4.740 -0.001 0.000 0.250 8 N C 1.059 176.729 175.510 0.266 0.000 1.236 8 N CA 0.448 53.616 53.050 0.197 0.000 0.879 8 N CB 1.204 39.772 38.487 0.136 0.000 1.088 8 N HN 0.267 nan 8.380 nan 0.000 0.450 9 A N 0.911 123.885 122.820 0.257 0.000 2.218 9 A HA 0.375 4.694 4.320 -0.001 0.000 0.209 9 A C 0.772 178.568 177.584 0.353 0.000 1.168 9 A CA 0.778 53.028 52.037 0.354 0.000 0.804 9 A CB -0.151 19.010 19.000 0.268 0.000 0.834 9 A HN 0.725 nan 8.150 nan 0.000 0.482 10 G N 0.239 109.161 108.800 0.204 0.000 1.956 10 G HA2 0.384 4.343 3.960 -0.001 0.000 0.189 10 G HA3 0.384 4.343 3.960 -0.001 0.000 0.189 10 G C -3.051 171.884 174.900 0.060 0.000 1.568 10 G CA -0.775 44.373 45.100 0.082 0.000 1.002 10 G HN 0.090 nan 8.290 nan 0.000 0.653 11 P HA 0.538 nan 4.420 nan 0.000 0.271 11 P C 0.413 177.727 177.300 0.024 0.000 1.238 11 P CA 0.019 63.112 63.100 -0.012 0.000 0.794 11 P CB 0.856 32.548 31.700 -0.014 0.000 0.959 12 S N -1.530 114.168 115.700 -0.005 0.000 2.776 12 S HA 0.753 5.222 4.470 -0.001 0.000 0.292 12 S C -0.807 173.795 174.600 0.003 0.000 1.187 12 S CA -0.823 57.411 58.200 0.056 0.000 0.834 12 S CB 0.708 63.994 63.200 0.143 0.000 1.199 12 S HN 0.532 nan 8.310 nan 0.000 0.514 13 A N 0.287 123.116 122.820 0.016 0.000 2.531 13 A HA 0.520 4.840 4.320 -0.001 0.000 0.236 13 A C -0.565 176.953 177.584 -0.109 0.000 1.062 13 A CA 0.131 52.134 52.037 -0.057 0.000 0.760 13 A CB -0.725 18.230 19.000 -0.075 0.000 0.995 13 A HN 0.646 nan 8.150 nan 0.000 0.501 14 L N 3.045 124.172 121.223 -0.160 0.000 2.322 14 L HA 0.558 4.897 4.340 -0.001 0.000 0.269 14 L C -1.981 174.664 176.870 -0.375 0.000 1.012 14 L CA -1.787 52.906 54.840 -0.245 0.000 0.815 14 L CB 1.295 43.233 42.059 -0.201 0.000 1.295 14 L HN 0.482 nan 8.230 nan 0.000 0.438 15 P HA 0.132 nan 4.420 nan 0.000 0.276 15 P C 0.073 177.066 177.300 -0.512 0.000 1.243 15 P CA -0.423 62.142 63.100 -0.891 0.000 0.768 15 P CB 0.783 31.265 31.700 -2.031 0.000 0.856 16 K N 4.210 124.411 120.400 -0.332 0.000 2.077 16 K HA -0.155 4.164 4.320 -0.001 0.000 0.213 16 K C -0.813 175.699 176.600 -0.148 0.000 1.051 16 K CA 2.118 58.293 56.287 -0.185 0.000 0.929 16 K CB -2.058 30.373 32.500 -0.114 0.000 0.715 16 K HN 0.429 nan 8.250 nan 0.000 0.451 17 P HA -0.098 nan 4.420 nan 0.000 0.218 17 P C 1.030 178.290 177.300 -0.066 0.000 1.148 17 P CA 1.570 64.641 63.100 -0.049 0.000 0.822 17 P CB -0.057 31.671 31.700 0.046 0.000 0.784 18 A N -0.736 121.995 122.820 -0.149 0.000 1.930 18 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 18 A C 2.195 179.719 177.584 -0.100 0.000 1.175 18 A CA 1.252 53.205 52.037 -0.140 0.000 0.627 18 A CB -1.541 17.334 19.000 -0.208 0.000 0.815 18 A HN 0.132 nan 8.150 nan 0.000 0.443 19 L N -0.969 120.196 121.223 -0.097 0.000 2.109 19 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 19 L C 2.547 179.424 176.870 0.012 0.000 1.086 19 L CA 1.265 56.086 54.840 -0.033 0.000 0.760 19 L CB -0.388 41.640 42.059 -0.052 0.000 0.910 19 L HN 0.459 nan 8.230 nan 0.000 0.437 20 E N -0.319 119.878 120.200 -0.005 0.000 2.072 20 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 20 E C 2.216 178.847 176.600 0.052 0.000 0.985 20 E CA 0.731 57.142 56.400 0.019 0.000 0.801 20 E CB -0.016 29.688 29.700 0.007 0.000 0.750 20 E HN 0.294 nan 8.360 nan 0.000 0.452 21 R N 0.884 121.415 120.500 0.051 0.000 2.073 21 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 21 R C 2.277 178.679 176.300 0.170 0.000 1.134 21 R CA 1.417 57.574 56.100 0.094 0.000 0.952 21 R CB -0.253 30.087 30.300 0.066 0.000 0.850 21 R HN 0.140 nan 8.270 nan 0.000 0.433 22 A N 0.863 123.791 122.820 0.180 0.000 1.908 22 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 22 A C 2.127 179.858 177.584 0.247 0.000 1.181 22 A CA 1.682 53.920 52.037 0.335 0.000 0.627 22 A CB -0.698 18.519 19.000 0.361 0.000 0.818 22 A HN 0.623 nan 8.150 nan 0.000 0.445 23 Q N -0.267 119.626 119.800 0.156 0.000 2.084 23 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 23 Q C 2.161 178.217 176.000 0.093 0.000 0.978 23 Q CA 2.096 57.961 55.803 0.104 0.000 0.844 23 Q CB -0.179 28.597 28.738 0.063 0.000 0.898 23 Q HN 0.702 nan 8.270 nan 0.000 0.426 24 K N 0.444 120.903 120.400 0.098 0.000 2.097 24 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 24 K C 1.195 177.855 176.600 0.100 0.000 1.049 24 K CA 1.662 57.999 56.287 0.083 0.000 0.933 24 K CB 0.031 32.578 32.500 0.077 0.000 0.717 24 K HN 0.386 nan 8.250 nan 0.000 0.442 25 E N 0.539 120.829 120.200 0.150 0.000 2.496 25 E HA -0.010 4.339 4.350 -0.001 0.000 0.200 25 E C 1.338 178.030 176.600 0.154 0.000 1.016 25 E CA -0.172 56.331 56.400 0.171 0.000 0.962 25 E CB 0.183 30.041 29.700 0.265 0.000 1.071 25 E HN 0.161 nan 8.360 nan 0.000 0.457 26 L N 0.511 121.798 121.223 0.106 0.000 2.141 26 L HA -0.051 4.288 4.340 -0.001 0.000 0.209 26 L C 1.862 178.743 176.870 0.018 0.000 1.094 26 L CA 1.482 56.355 54.840 0.055 0.000 0.763 26 L CB 0.017 42.093 42.059 0.028 0.000 0.908 26 L HN 0.320 nan 8.230 nan 0.000 0.437 27 L N -1.534 119.709 121.223 0.034 0.000 2.463 27 L HA 0.156 4.495 4.340 -0.001 0.000 0.219 27 L C 0.246 177.143 176.870 0.044 0.000 1.088 27 L CA 0.123 54.975 54.840 0.020 0.000 0.849 27 L CB -0.127 41.940 42.059 0.012 0.000 1.012 27 L HN 0.299 nan 8.230 nan 0.000 0.468 28 N N 0.158 118.902 118.700 0.074 0.000 2.640 28 N HA 0.140 4.879 4.740 -0.001 0.000 0.262 28 N C -1.515 174.069 175.510 0.124 0.000 1.174 28 N CA -0.425 52.672 53.050 0.079 0.000 0.791 28 N CB 0.703 39.215 38.487 0.041 0.000 1.279 28 N HN -0.057 nan 8.380 nan 0.000 0.535 29 F N 3.776 123.724 119.950 -0.003 0.000 2.411 29 F HA 0.424 4.950 4.527 -0.001 0.000 0.350 29 F C 1.221 177.035 175.800 0.023 0.000 1.114 29 F CA -0.312 57.691 58.000 0.005 0.000 1.135 29 F CB 0.452 39.431 39.000 -0.036 0.000 1.120 29 F HN 0.721 nan 8.300 nan 0.000 0.495 30 N N 4.849 123.088 118.700 -0.767 0.000 2.727 30 N HA -0.263 4.476 4.740 -0.001 0.000 0.249 30 N C -0.386 174.968 175.510 -0.260 0.000 1.048 30 N CA 0.905 53.575 53.050 -0.634 0.000 0.714 30 N CB -0.781 37.149 38.487 -0.928 0.000 0.959 30 N HN 0.948 nan 8.380 nan 0.000 0.544 31 D N -2.147 118.164 120.400 -0.149 0.000 3.039 31 D HA -0.210 4.429 4.640 -0.001 0.000 0.222 31 D C 1.208 177.485 176.300 -0.039 0.000 1.179 31 D CA 1.634 55.593 54.000 -0.069 0.000 0.880 31 D CB -1.538 39.224 40.800 -0.064 0.000 1.115 31 D HN 0.789 nan 8.370 nan 0.000 0.416 32 T N -3.178 111.361 114.554 -0.025 0.000 3.088 32 T HA -0.078 4.271 4.350 -0.001 0.000 0.259 32 T C 1.091 175.805 174.700 0.023 0.000 1.122 32 T CA 0.773 62.881 62.100 0.013 0.000 1.095 32 T CB 0.371 69.272 68.868 0.056 0.000 0.930 32 T HN 0.079 nan 8.240 nan 0.000 0.508 33 Q N -0.616 119.198 119.800 0.024 0.000 2.452 33 Q HA -0.143 4.196 4.340 -0.001 0.000 0.248 33 Q C -0.280 175.739 176.000 0.033 0.000 0.874 33 Q CA 1.069 56.887 55.803 0.024 0.000 1.208 33 Q CB -2.767 25.978 28.738 0.013 0.000 1.569 33 Q HN 0.673 nan 8.270 nan 0.000 0.579 34 M N -0.602 119.032 119.600 0.056 0.000 2.591 34 M HA 0.455 4.934 4.480 -0.001 0.000 0.306 34 M C 0.330 176.677 176.300 0.080 0.000 1.190 34 M CA -0.597 54.735 55.300 0.053 0.000 0.889 34 M CB 2.323 34.954 32.600 0.052 0.000 1.728 34 M HN 0.053 nan 8.290 nan 0.000 0.458 35 S N 0.330 116.047 115.700 0.028 0.000 2.579 35 S HA 0.091 4.560 4.470 -0.001 0.000 0.275 35 S C 0.942 175.523 174.600 -0.032 0.000 1.345 35 S CA -0.417 57.779 58.200 -0.006 0.000 1.031 35 S CB 1.014 64.171 63.200 -0.071 0.000 0.892 35 S HN 0.630 nan 8.310 nan 0.000 0.529 36 V N 5.550 125.352 119.914 -0.188 0.000 2.594 36 V HA -0.117 4.002 4.120 -0.001 0.000 0.253 36 V C 1.979 177.983 176.094 -0.149 0.000 1.069 36 V CA 2.105 64.202 62.300 -0.339 0.000 1.082 36 V CB -0.529 30.696 31.823 -0.996 0.000 0.680 36 V HN 0.966 nan 8.190 nan 0.000 0.469 37 M N -0.775 118.757 119.600 -0.113 0.000 2.549 37 M HA -0.079 4.401 4.480 -0.001 0.000 0.260 37 M C 1.514 177.763 176.300 -0.085 0.000 1.076 37 M CA 1.423 56.664 55.300 -0.097 0.000 1.090 37 M CB -0.065 32.426 32.600 -0.181 0.000 1.418 37 M HN 0.405 nan 8.290 nan 0.000 0.486 38 E N -0.264 119.900 120.200 -0.061 0.000 2.498 38 E HA 0.221 4.570 4.350 -0.001 0.000 0.203 38 E C -0.181 176.411 176.600 -0.013 0.000 1.013 38 E CA -0.174 56.204 56.400 -0.037 0.000 0.927 38 E CB 0.583 30.267 29.700 -0.026 0.000 1.012 38 E HN 0.415 nan 8.360 nan 0.000 0.482 39 L N 0.853 122.073 121.223 -0.006 0.000 2.379 39 L HA 0.231 4.570 4.340 -0.001 0.000 0.269 39 L C 0.644 177.517 176.870 0.005 0.000 1.084 39 L CA -0.603 54.254 54.840 0.028 0.000 0.802 39 L CB 1.327 43.442 42.059 0.093 0.000 1.175 39 L HN -0.063 nan 8.230 nan 0.000 0.448 40 S N 0.291 116.001 115.700 0.017 0.000 2.549 40 S HA 0.003 4.472 4.470 -0.001 0.000 0.283 40 S C 1.223 175.817 174.600 -0.011 0.000 1.320 40 S CA -0.601 57.594 58.200 -0.009 0.000 1.058 40 S CB 0.326 63.486 63.200 -0.067 0.000 0.882 40 S HN 0.723 nan 8.310 nan 0.000 0.498 41 H N 4.530 123.521 119.070 -0.132 0.000 2.563 41 H HA 0.203 4.758 4.556 -0.002 0.000 0.272 41 H C 0.876 176.276 175.328 0.120 0.000 1.005 41 H CA 0.115 56.081 56.048 -0.136 0.000 1.171 41 H CB -0.104 29.491 29.762 -0.278 0.000 1.351 41 H HN 0.453 nan 8.280 nan 0.000 0.602 42 R N 1.392 121.721 120.500 -0.285 0.000 2.334 42 R HA 0.081 4.420 4.340 -0.001 0.000 0.216 42 R C 0.788 177.071 176.300 -0.028 0.000 0.905 42 R CA 0.362 56.363 56.100 -0.165 0.000 1.064 42 R CB -0.001 30.145 30.300 -0.256 0.000 1.046 42 R HN 0.418 nan 8.270 nan 0.000 0.508 43 S N 0.375 116.094 115.700 0.033 0.000 2.579 43 S HA -0.026 4.443 4.470 -0.001 0.000 0.275 43 S C 1.229 175.896 174.600 0.111 0.000 1.345 43 S CA -0.406 57.839 58.200 0.075 0.000 1.031 43 S CB 1.630 64.893 63.200 0.105 0.000 0.892 43 S HN 0.363 nan 8.310 nan 0.000 0.529 44 Q N 1.758 121.607 119.800 0.083 0.000 2.230 44 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 44 Q C 1.689 177.758 176.000 0.115 0.000 0.963 44 Q CA 1.565 57.415 55.803 0.079 0.000 0.866 44 Q CB -0.425 28.343 28.738 0.050 0.000 0.931 44 Q HN 0.743 nan 8.270 nan 0.000 0.452 45 S N 0.041 115.834 115.700 0.156 0.000 2.368 45 S HA -0.147 4.322 4.470 -0.001 0.000 0.224 45 S C 1.452 176.249 174.600 0.328 0.000 1.029 45 S CA 1.156 59.499 58.200 0.239 0.000 0.988 45 S CB -0.451 62.927 63.200 0.297 0.000 0.838 45 S HN 0.595 nan 8.310 nan 0.000 0.462 46 Y N 2.356 122.773 120.300 0.195 0.000 2.200 46 Y HA -0.054 4.494 4.550 -0.002 0.000 0.290 46 Y C 2.158 178.162 175.900 0.173 0.000 1.137 46 Y CA 1.445 59.645 58.100 0.166 0.000 1.163 46 Y CB -0.346 38.182 38.460 0.113 0.000 0.988 46 Y HN 0.261 nan 8.280 nan 0.000 0.518 47 E N 0.019 120.234 120.200 0.024 0.000 2.153 47 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 47 E C 2.036 178.621 176.600 -0.024 0.000 0.988 47 E CA 1.282 57.657 56.400 -0.043 0.000 0.811 47 E CB -0.181 29.546 29.700 0.045 0.000 0.746 47 E HN 0.640 nan 8.360 nan 0.000 0.466 48 E N 0.688 120.899 120.200 0.018 0.000 2.058 48 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 48 E C 2.134 178.751 176.600 0.028 0.000 0.997 48 E CA 1.207 57.635 56.400 0.045 0.000 0.801 48 E CB 0.173 29.923 29.700 0.083 0.000 0.746 48 E HN 0.018 nan 8.360 nan 0.000 0.450 49 V N 0.154 120.059 119.914 -0.015 0.000 2.295 49 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 49 V C 2.264 178.301 176.094 -0.095 0.000 1.049 49 V CA 2.356 64.638 62.300 -0.031 0.000 1.024 49 V CB -0.716 31.087 31.823 -0.034 0.000 0.648 49 V HN 0.458 nan 8.190 nan 0.000 0.447 50 H N 0.371 119.220 119.070 -0.368 0.000 2.321 50 H HA -0.213 4.342 4.556 -0.002 0.000 0.300 50 H C 2.248 177.617 175.328 0.068 0.000 1.087 50 H CA 2.246 58.198 56.048 -0.160 0.000 1.319 50 H CB 0.051 29.661 29.762 -0.254 0.000 1.379 50 H HN 0.431 nan 8.280 nan 0.000 0.501 51 E N 0.363 120.632 120.200 0.114 0.000 2.072 51 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 51 E C 2.470 179.089 176.600 0.032 0.000 0.985 51 E CA 1.537 57.979 56.400 0.070 0.000 0.801 51 E CB -0.255 29.500 29.700 0.092 0.000 0.750 51 E HN 0.678 nan 8.360 nan 0.000 0.452 52 Q N -0.439 119.380 119.800 0.031 0.000 2.084 52 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 52 Q C 2.039 178.053 176.000 0.023 0.000 0.978 52 Q CA 1.828 57.645 55.803 0.023 0.000 0.844 52 Q CB -0.351 28.402 28.738 0.024 0.000 0.898 52 Q HN 0.367 nan 8.270 nan 0.000 0.426 53 A N 0.320 123.156 122.820 0.027 0.000 1.908 53 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 53 A C 1.945 179.633 177.584 0.173 0.000 1.181 53 A CA 1.710 53.779 52.037 0.053 0.000 0.627 53 A CB -0.579 18.385 19.000 -0.061 0.000 0.818 53 A HN 0.538 nan 8.150 nan 0.000 0.445 54 Q N -0.493 119.403 119.800 0.160 0.000 2.050 54 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 54 Q C 1.875 177.879 176.000 0.007 0.000 0.980 54 Q CA 1.579 57.397 55.803 0.025 0.000 0.840 54 Q CB -0.175 28.485 28.738 -0.130 0.000 0.898 54 Q HN 0.645 nan 8.270 nan 0.000 0.424 55 N N 0.347 119.052 118.700 0.009 0.000 2.188 55 N HA -0.104 4.636 4.740 -0.001 0.000 0.184 55 N C 1.766 177.277 175.510 0.002 0.000 1.018 55 N CA 0.870 53.921 53.050 0.002 0.000 0.858 55 N CB -0.172 38.319 38.487 0.006 0.000 0.989 55 N HN 0.191 nan 8.380 nan 0.000 0.426 56 L N 0.514 121.742 121.223 0.008 0.000 2.017 56 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 56 L C 2.261 179.130 176.870 -0.001 0.000 1.073 56 L CA 0.815 55.656 54.840 0.001 0.000 0.745 56 L CB -0.425 41.634 42.059 -0.000 0.000 0.894 56 L HN 0.112 nan 8.230 nan 0.000 0.432 57 L N -0.661 120.570 121.223 0.014 0.000 2.012 57 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 57 L C 2.861 179.719 176.870 -0.021 0.000 1.073 57 L CA 1.349 56.191 54.840 0.004 0.000 0.748 57 L CB -0.397 41.681 42.059 0.031 0.000 0.891 57 L HN 0.212 nan 8.230 nan 0.000 0.431 58 R N -0.082 120.404 120.500 -0.023 0.000 2.096 58 R HA -0.261 4.078 4.340 -0.001 0.000 0.240 58 R C 2.299 178.581 176.300 -0.029 0.000 1.139 58 R CA 2.175 58.257 56.100 -0.032 0.000 0.952 58 R CB -0.216 30.070 30.300 -0.022 0.000 0.854 58 R HN 0.419 nan 8.270 nan 0.000 0.436 59 E N 0.162 120.350 120.200 -0.021 0.000 2.072 59 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 59 E C 2.039 178.624 176.600 -0.026 0.000 0.985 59 E CA 1.014 57.401 56.400 -0.020 0.000 0.801 59 E CB -0.032 29.658 29.700 -0.016 0.000 0.750 59 E HN 0.387 nan 8.360 nan 0.000 0.452 60 L N 0.381 121.588 121.223 -0.027 0.000 2.109 60 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 60 L C 2.276 179.127 176.870 -0.032 0.000 1.086 60 L CA 0.745 55.566 54.840 -0.031 0.000 0.760 60 L CB -0.026 42.015 42.059 -0.029 0.000 0.910 60 L HN 0.231 nan 8.230 nan 0.000 0.437 61 L N -0.931 120.268 121.223 -0.040 0.000 2.607 61 L HA 0.090 4.429 4.340 -0.001 0.000 0.228 61 L C 0.224 177.061 176.870 -0.055 0.000 1.123 61 L CA -0.025 54.785 54.840 -0.050 0.000 0.890 61 L CB 0.062 42.077 42.059 -0.074 0.000 1.103 61 L HN 0.288 nan 8.230 nan 0.000 0.468 62 Q N 0.914 120.686 119.800 -0.047 0.000 2.453 62 Q HA -0.193 4.146 4.340 -0.001 0.000 0.330 62 Q C -0.322 175.635 176.000 -0.073 0.000 1.417 62 Q CA 0.446 56.222 55.803 -0.044 0.000 0.902 62 Q CB -1.697 27.023 28.738 -0.030 0.000 1.154 62 Q HN 0.465 nan 8.270 nan 0.000 0.395 63 I N 1.360 121.878 120.570 -0.087 0.000 2.471 63 I HA 0.161 4.330 4.170 -0.001 0.000 0.286 63 I C -1.620 174.453 176.117 -0.073 0.000 1.079 63 I CA -1.995 59.220 61.300 -0.142 0.000 1.398 63 I CB 0.402 38.325 38.000 -0.128 0.000 1.403 63 I HN 0.025 nan 8.210 nan 0.000 0.530 64 P HA 0.062 nan 4.420 nan 0.000 0.269 64 P C 0.057 177.447 177.300 0.150 0.000 1.215 64 P CA -0.207 62.940 63.100 0.078 0.000 0.780 64 P CB 0.429 32.235 31.700 0.177 0.000 0.898 65 N N 1.357 120.118 118.700 0.100 0.000 2.519 65 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 65 N C 0.705 176.263 175.510 0.079 0.000 1.062 65 N CA 1.046 54.141 53.050 0.074 0.000 0.910 65 N CB -0.510 38.002 38.487 0.042 0.000 0.958 65 N HN 0.567 nan 8.380 nan 0.000 0.445 66 D N -1.357 119.112 120.400 0.115 0.000 2.342 66 D HA -0.058 4.581 4.640 -0.001 0.000 0.221 66 D C -0.360 175.883 176.300 -0.095 0.000 1.101 66 D CA -0.225 53.775 54.000 -0.000 0.000 0.837 66 D CB -0.401 40.369 40.800 -0.051 0.000 0.938 66 D HN 0.104 nan 8.370 nan 0.000 0.508 67 Y N 0.702 120.984 120.300 -0.029 0.000 2.446 67 Y HA 0.423 4.972 4.550 -0.002 0.000 0.338 67 Y C 0.465 176.334 175.900 -0.052 0.000 1.055 67 Y CA -1.015 57.060 58.100 -0.041 0.000 1.101 67 Y CB 1.710 40.144 38.460 -0.043 0.000 1.221 67 Y HN -0.178 nan 8.280 nan 0.000 0.460 68 Q N 2.103 121.946 119.800 0.072 0.000 2.348 68 Q HA 0.661 5.000 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 -0.747 55.059 55.803 0.005 0.000 0.839 68 Q CB 1.465 30.192 28.738 -0.019 0.000 1.354 68 Q HN 0.722 nan 8.270 nan 0.000 0.447 69 I N 4.258 124.752 120.570 -0.126 0.000 2.312 69 I HA 0.285 4.454 4.170 -0.001 0.000 0.290 69 I C -0.708 175.167 176.117 -0.403 0.000 1.008 69 I CA -0.479 60.675 61.300 -0.244 0.000 1.226 69 I CB 0.923 38.742 38.000 -0.301 0.000 1.371 69 I HN 0.454 nan 8.210 nan 0.000 0.468 70 L N 6.283 127.333 121.223 -0.288 0.000 2.334 70 L HA 0.548 4.887 4.340 -0.001 0.000 0.275 70 L C -0.901 175.832 176.870 -0.229 0.000 1.036 70 L CA -0.519 54.181 54.840 -0.233 0.000 0.807 70 L CB 1.307 43.357 42.059 -0.015 0.000 1.231 70 L HN 0.443 nan 8.230 nan 0.000 0.438 71 F N 3.469 123.431 119.950 0.021 0.000 2.382 71 F HA 0.520 5.047 4.527 -0.001 0.000 0.361 71 F C -0.173 175.618 175.800 -0.015 0.000 1.109 71 F CA -0.667 57.336 58.000 0.006 0.000 1.031 71 F CB 1.202 40.221 39.000 0.032 0.000 1.234 71 F HN 0.156 nan 8.300 nan 0.000 0.445 72 L N 2.895 124.183 121.223 0.109 0.000 2.319 72 L HA 0.494 4.834 4.340 -0.001 0.000 0.267 72 L C -0.304 176.544 176.870 -0.037 0.000 1.011 72 L CA -1.054 53.756 54.840 -0.050 0.000 0.818 72 L CB 2.206 44.175 42.059 -0.150 0.000 1.316 72 L HN 0.545 nan 8.230 nan 0.000 0.432 73 Q N -0.106 119.654 119.800 -0.067 0.000 2.199 73 Q HA 0.511 4.850 4.340 -0.001 0.000 0.232 73 Q C 0.631 176.586 176.000 -0.075 0.000 0.969 73 Q CA 0.247 56.019 55.803 -0.052 0.000 0.925 73 Q CB 1.358 30.073 28.738 -0.037 0.000 1.198 73 Q HN 0.911 nan 8.270 nan 0.000 0.494 74 G N -0.680 108.080 108.800 -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 0.405 175.243 174.900 -0.103 0.000 0.996 74 G CA -0.159 44.894 45.100 -0.080 0.000 0.645 74 G HN 1.282 nan 8.290 nan 0.000 0.498 75 G N -0.741 107.995 108.800 -0.107 0.000 2.829 75 G HA2 0.325 4.285 3.960 -0.001 0.000 0.628 75 G HA3 0.325 4.285 3.960 -0.001 0.000 0.628 75 G C 1.097 175.874 174.900 -0.205 0.000 1.412 75 G CA 0.949 45.965 45.100 -0.140 0.000 0.864 75 G HN 1.863 nan 8.290 nan 0.000 0.544 76 A N -0.265 122.402 122.820 -0.254 0.000 1.972 76 A HA 0.170 4.489 4.320 -0.001 0.000 0.219 76 A C 2.763 179.895 177.584 -0.753 0.000 1.169 76 A CA 2.778 54.622 52.037 -0.321 0.000 0.635 76 A CB -0.620 18.225 19.000 -0.258 0.000 0.810 76 A HN 1.590 nan 8.150 nan 0.000 0.446 77 S N -0.519 114.768 115.700 -0.688 0.000 2.383 77 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 77 S C 1.789 176.159 174.600 -0.383 0.000 1.030 77 S CA 1.488 59.269 58.200 -0.699 0.000 1.002 77 S CB -0.365 62.720 63.200 -0.192 0.000 0.829 77 S HN 0.510 nan 8.310 nan 0.000 0.467 78 L N 1.761 122.829 121.223 -0.259 0.000 2.201 78 L HA -0.009 4.330 4.340 -0.001 0.000 0.212 78 L C 2.120 178.879 176.870 -0.185 0.000 1.105 78 L CA 1.559 56.303 54.840 -0.159 0.000 0.775 78 L CB -0.604 41.376 42.059 -0.133 0.000 0.913 78 L HN 0.125 nan 8.230 nan 0.000 0.440 79 Q N -0.770 118.840 119.800 -0.316 0.000 2.224 79 Q HA -0.137 4.202 4.340 -0.001 0.000 0.203 79 Q C 2.274 178.160 176.000 -0.189 0.000 0.970 79 Q CA 1.557 57.127 55.803 -0.388 0.000 0.865 79 Q CB -0.461 27.743 28.738 -0.890 0.000 0.922 79 Q HN 0.610 nan 8.270 nan 0.000 0.445 80 F N -0.096 119.770 119.950 -0.140 0.000 2.161 80 F HA -0.240 4.286 4.527 -0.001 0.000 0.300 80 F C 2.497 178.287 175.800 -0.015 0.000 1.089 80 F CA 1.140 59.126 58.000 -0.024 0.000 1.282 80 F CB -0.012 39.021 39.000 0.055 0.000 1.010 80 F HN 0.139 nan 8.300 nan 0.000 0.485 81 T N -0.766 113.879 114.554 0.151 0.000 3.039 81 T HA 0.022 4.371 4.350 -0.001 0.000 0.250 81 T C 1.831 176.556 174.700 0.043 0.000 1.052 81 T CA 0.247 62.402 62.100 0.092 0.000 1.125 81 T CB -0.021 68.887 68.868 0.067 0.000 0.908 81 T HN 0.089 nan 8.240 nan 0.000 0.473 82 M N 0.685 120.273 119.600 -0.019 0.000 2.213 82 M HA 0.000 4.479 4.480 -0.001 0.000 0.263 82 M C 2.072 178.412 176.300 0.066 0.000 1.062 82 M CA 1.252 56.507 55.300 -0.076 0.000 1.105 82 M CB -0.291 32.164 32.600 -0.241 0.000 1.385 82 M HN 0.320 nan 8.290 nan 0.000 0.417 83 L N 1.585 122.873 121.223 0.108 0.000 1.988 83 L HA -0.039 4.301 4.340 -0.001 0.000 0.207 83 L C -0.857 176.077 176.870 0.106 0.000 1.071 83 L CA 2.064 56.970 54.840 0.111 0.000 0.744 83 L CB -1.813 40.203 42.059 -0.072 0.000 0.893 83 L HN 0.037 nan 8.230 nan 0.000 0.433 84 P HA -0.208 nan 4.420 nan 0.000 0.218 84 P C 2.024 179.430 177.300 0.177 0.000 1.149 84 P CA 1.703 64.960 63.100 0.262 0.000 0.817 84 P CB -0.256 31.614 31.700 0.284 0.000 0.785 85 M N -0.696 118.975 119.600 0.117 0.000 2.202 85 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 85 M C 1.692 178.043 176.300 0.086 0.000 1.063 85 M CA 1.668 57.013 55.300 0.076 0.000 1.097 85 M CB -0.274 32.340 32.600 0.024 0.000 1.382 85 M HN -0.072 nan 8.290 nan 0.000 0.413 86 N N -0.761 118.018 118.700 0.133 0.000 2.402 86 N HA 0.057 4.796 4.740 -0.001 0.000 0.174 86 N C 1.411 177.008 175.510 0.144 0.000 1.027 86 N CA 0.903 54.045 53.050 0.152 0.000 0.891 86 N CB 0.493 39.161 38.487 0.302 0.000 1.016 86 N HN 0.380 nan 8.380 nan 0.000 0.439 87 L N 0.371 121.700 121.223 0.176 0.000 2.672 87 L HA 0.214 4.553 4.340 -0.001 0.000 0.236 87 L C 0.088 177.091 176.870 0.222 0.000 1.092 87 L CA -0.043 54.913 54.840 0.192 0.000 0.887 87 L CB 0.533 42.728 42.059 0.228 0.000 1.168 87 L HN 0.018 nan 8.230 nan 0.000 0.502 88 L N 2.359 123.730 121.223 0.246 0.000 2.387 88 L HA 0.182 4.521 4.340 -0.001 0.000 0.267 88 L C 0.658 177.587 176.870 0.099 0.000 1.197 88 L CA 0.123 55.070 54.840 0.179 0.000 1.070 88 L CB -0.186 42.001 42.059 0.213 0.000 1.349 88 L HN 0.067 nan 8.230 nan 0.000 0.422 89 T N 0.417 115.012 114.554 0.069 0.000 2.881 89 T HA 0.645 4.994 4.350 -0.001 0.000 0.278 89 T C 0.499 175.217 174.700 0.030 0.000 0.982 89 T CA -0.388 61.740 62.100 0.047 0.000 0.989 89 T CB 0.578 69.468 68.868 0.038 0.000 1.058 89 T HN 0.668 nan 8.240 nan 0.000 0.529 90 K N -0.247 120.168 120.400 0.025 0.000 2.511 90 K HA 0.452 4.771 4.320 -0.001 0.000 0.280 90 K C 1.514 178.121 176.600 0.012 0.000 1.008 90 K CA 0.150 56.448 56.287 0.018 0.000 1.050 90 K CB -1.425 31.085 32.500 0.016 0.000 0.889 90 K HN 2.180 nan 8.250 nan 0.000 0.484 91 G N 0.703 109.508 108.800 0.009 0.000 2.176 91 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.253 91 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.253 91 G C 0.561 175.459 174.900 -0.004 0.000 0.979 91 G CA 1.416 46.518 45.100 0.003 0.000 0.641 91 G HN 1.991 nan 8.290 nan 0.000 0.530 92 T N -1.400 113.150 114.554 -0.007 0.000 2.949 92 T HA 0.807 5.157 4.350 -0.001 0.000 0.287 92 T C -0.164 174.511 174.700 -0.041 0.000 1.034 92 T CA -0.851 61.233 62.100 -0.028 0.000 1.018 92 T CB 2.595 71.445 68.868 -0.030 0.000 1.135 92 T HN 0.595 nan 8.240 nan 0.000 0.532 93 I N 0.558 121.076 120.570 -0.088 0.000 2.498 93 I HA 0.524 4.693 4.170 -0.001 0.000 0.290 93 I C 0.578 176.550 176.117 -0.243 0.000 1.032 93 I CA -1.192 60.053 61.300 -0.091 0.000 1.073 93 I CB 2.183 40.151 38.000 -0.053 0.000 1.251 93 I HN 0.963 nan 8.210 nan 0.000 0.426 94 G N 3.750 112.441 108.800 -0.182 0.000 2.393 94 G HA2 0.193 4.152 3.960 -0.001 0.000 0.311 94 G HA3 0.193 4.152 3.960 -0.001 0.000 0.311 94 G C -0.512 174.352 174.900 -0.061 0.000 1.067 94 G CA -0.249 44.615 45.100 -0.392 0.000 1.000 94 G HN 0.510 nan 8.290 nan 0.000 0.422 95 N N 1.494 120.031 118.700 -0.272 0.000 2.426 95 N HA 0.402 5.141 4.740 -0.001 0.000 0.275 95 N C -1.362 174.091 175.510 -0.096 0.000 1.019 95 N CA -0.427 52.628 53.050 0.009 0.000 0.941 95 N CB 0.775 39.285 38.487 0.037 0.000 1.123 95 N HN 0.377 nan 8.380 nan 0.000 0.486 96 Y N 1.097 121.451 120.300 0.090 0.000 2.393 96 Y HA 0.423 4.972 4.550 -0.002 0.000 0.341 96 Y C -0.031 175.886 175.900 0.028 0.000 0.988 96 Y CA -0.878 57.288 58.100 0.111 0.000 1.078 96 Y CB 1.645 40.153 38.460 0.079 0.000 1.203 96 Y HN 0.110 nan 8.280 nan 0.000 0.453 97 V N 5.252 125.251 119.914 0.143 0.000 2.350 97 V HA 0.282 4.401 4.120 -0.001 0.000 0.276 97 V C -0.211 176.001 176.094 0.197 0.000 1.028 97 V CA -0.792 61.537 62.300 0.049 0.000 0.860 97 V CB 0.841 32.607 31.823 -0.094 0.000 0.990 97 V HN 0.555 nan 8.190 nan 0.000 0.453 98 L N 5.539 126.873 121.223 0.184 0.000 2.260 98 L HA 0.421 4.761 4.340 -0.001 0.000 0.289 98 L C 0.936 177.943 176.870 0.227 0.000 1.057 98 L CA -0.036 54.925 54.840 0.201 0.000 0.811 98 L CB 1.178 43.382 42.059 0.242 0.000 1.184 98 L HN 0.858 nan 8.230 nan 0.000 0.429 99 T N -1.698 112.876 114.554 0.033 0.000 3.209 99 T HA 0.525 4.874 4.350 -0.001 0.000 0.295 99 T C 0.371 174.724 174.700 -0.578 0.000 0.977 99 T CA 0.058 62.135 62.100 -0.038 0.000 0.922 99 T CB 0.805 69.775 68.868 0.170 0.000 1.152 99 T HN 0.745 nan 8.240 nan 0.000 0.527 100 G N 0.422 108.555 108.800 -1.112 0.000 2.341 100 G HA2 0.393 4.352 3.960 -0.001 0.000 0.299 100 G HA3 0.393 4.352 3.960 -0.001 0.000 0.299 100 G C 0.347 174.882 174.900 -0.609 0.000 1.274 100 G CA 0.130 44.512 45.100 -1.197 0.000 0.853 100 G HN -0.039 nan 8.290 nan 0.000 0.493 101 S N -1.319 114.285 115.700 -0.161 0.000 2.368 101 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 101 S C 1.854 176.317 174.600 -0.229 0.000 1.030 101 S CA 2.270 60.369 58.200 -0.169 0.000 0.999 101 S CB -0.402 62.634 63.200 -0.272 0.000 0.844 101 S HN 0.526 nan 8.310 nan 0.000 0.459 102 W N 1.659 122.968 121.300 0.016 0.000 2.374 102 W HA -0.032 4.628 4.660 -0.001 0.000 0.288 102 W C 2.827 179.316 176.519 -0.049 0.000 1.218 102 W CA 0.708 58.092 57.345 0.066 0.000 1.245 102 W CB -0.462 29.112 29.460 0.190 0.000 1.126 102 W HN 0.258 nan 8.180 nan 0.000 0.545 103 S N 0.352 116.143 115.700 0.152 0.000 2.368 103 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 103 S C 1.387 175.944 174.600 -0.073 0.000 1.030 103 S CA 1.573 59.829 58.200 0.094 0.000 0.999 103 S CB -0.480 62.787 63.200 0.112 0.000 0.844 103 S HN 0.394 nan 8.310 nan 0.000 0.459 104 E N 1.146 121.291 120.200 -0.092 0.000 2.110 104 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 104 E C 2.059 178.535 176.600 -0.208 0.000 0.988 104 E CA 0.733 57.060 56.400 -0.122 0.000 0.804 104 E CB -0.044 29.626 29.700 -0.050 0.000 0.745 104 E HN 0.312 nan 8.360 nan 0.000 0.458 105 K N 0.567 120.842 120.400 -0.208 0.000 2.097 105 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 105 K C 2.183 178.441 176.600 -0.569 0.000 1.049 105 K CA 1.009 57.158 56.287 -0.230 0.000 0.933 105 K CB -0.271 32.256 32.500 0.045 0.000 0.717 105 K HN 0.080 nan 8.250 nan 0.000 0.442 106 A N 1.784 123.986 122.820 -1.030 0.000 1.883 106 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 106 A C 2.232 179.391 177.584 -0.709 0.000 1.186 106 A CA 1.398 52.795 52.037 -1.067 0.000 0.624 106 A CB -0.649 17.854 19.000 -0.829 0.000 0.822 106 A HN 0.241 nan 8.150 nan 0.000 0.444 107 L N 0.278 120.998 121.223 -0.838 0.000 2.012 107 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 107 L C 2.362 178.931 176.870 -0.502 0.000 1.073 107 L CA 2.846 57.066 54.840 -1.034 0.000 0.748 107 L CB -0.622 41.024 42.059 -0.689 0.000 0.891 107 L HN 0.508 nan 8.230 nan 0.000 0.431 108 K N -0.819 119.392 120.400 -0.315 0.000 2.074 108 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 108 K C 1.873 178.408 176.600 -0.108 0.000 1.048 108 K CA 1.835 58.025 56.287 -0.162 0.000 0.926 108 K CB -0.158 32.279 32.500 -0.105 0.000 0.713 108 K HN 0.402 nan 8.250 nan 0.000 0.444 109 E N 0.229 120.372 120.200 -0.096 0.000 2.106 109 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 109 E C 1.949 178.555 176.600 0.010 0.000 0.984 109 E CA 1.128 57.528 56.400 0.001 0.000 0.806 109 E CB -0.221 29.533 29.700 0.089 0.000 0.750 109 E HN 0.483 nan 8.360 nan 0.000 0.458 110 A N 1.578 124.383 122.820 -0.025 0.000 1.969 110 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 110 A C 2.021 179.627 177.584 0.037 0.000 1.169 110 A CA 1.156 53.239 52.037 0.077 0.000 0.635 110 A CB -0.290 18.839 19.000 0.214 0.000 0.810 110 A HN 0.097 nan 8.150 nan 0.000 0.445 111 K N -0.594 119.788 120.400 -0.030 0.000 2.211 111 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 111 K C 1.591 178.195 176.600 0.006 0.000 1.047 111 K CA 1.063 57.340 56.287 -0.017 0.000 0.935 111 K CB -0.311 32.163 32.500 -0.044 0.000 0.728 111 K HN 0.450 nan 8.250 nan 0.000 0.452 112 L N 0.403 121.633 121.223 0.011 0.000 2.376 112 L HA -0.105 4.234 4.340 -0.001 0.000 0.219 112 L C 1.675 178.563 176.870 0.031 0.000 1.133 112 L CA 0.901 55.753 54.840 0.020 0.000 0.816 112 L CB 0.165 42.239 42.059 0.024 0.000 0.933 112 L HN 0.157 nan 8.230 nan 0.000 0.449 113 L N -2.385 118.864 121.223 0.044 0.000 2.878 113 L HA 0.419 4.758 4.340 -0.001 0.000 0.253 113 L C 0.729 177.633 176.870 0.057 0.000 1.135 113 L CA 0.070 54.942 54.840 0.054 0.000 0.943 113 L CB 0.738 42.842 42.059 0.074 0.000 1.307 113 L HN 0.185 nan 8.230 nan 0.000 0.545 114 G N -1.059 107.774 108.800 0.056 0.000 2.427 114 G HA2 0.164 4.123 3.960 -0.001 0.000 0.306 114 G HA3 0.164 4.123 3.960 -0.001 0.000 0.306 114 G C -1.553 173.375 174.900 0.047 0.000 1.280 114 G CA -0.568 44.563 45.100 0.052 0.000 0.837 114 G HN -0.240 nan 8.290 nan 0.000 0.482 115 E N 0.927 121.151 120.200 0.040 0.000 2.376 115 E HA 0.401 4.750 4.350 -0.001 0.000 0.266 115 E C 0.196 176.832 176.600 0.060 0.000 1.009 115 E CA 0.366 56.791 56.400 0.041 0.000 0.902 115 E CB 1.033 30.750 29.700 0.028 0.000 0.972 115 E HN 0.652 nan 8.360 nan 0.000 0.439 116 T N 0.799 115.401 114.554 0.080 0.000 2.930 116 T HA 0.463 4.812 4.350 -0.001 0.000 0.290 116 T C -0.370 174.437 174.700 0.178 0.000 1.052 116 T CA -0.858 61.321 62.100 0.131 0.000 1.017 116 T CB 2.325 71.250 68.868 0.095 0.000 1.137 116 T HN 0.485 nan 8.240 nan 0.000 0.511 117 H N -0.073 119.055 119.070 0.096 0.000 2.980 117 H HA 0.555 5.110 4.556 -0.001 0.000 0.367 117 H C -1.611 173.782 175.328 0.109 0.000 1.206 117 H CA -0.982 55.110 56.048 0.073 0.000 1.126 117 H CB 2.106 31.894 29.762 0.043 0.000 1.838 117 H HN 0.631 nan 8.280 nan 0.000 0.552 118 I N 3.041 123.273 120.570 -0.562 0.000 2.354 118 I HA 0.201 4.371 4.170 -0.001 0.000 0.286 118 I C 1.084 177.005 176.117 -0.326 0.000 1.007 118 I CA -0.234 60.908 61.300 -0.263 0.000 1.167 118 I CB 1.608 39.511 38.000 -0.161 0.000 1.320 118 I HN 0.703 nan 8.210 nan 0.000 0.458 119 A N 5.314 128.108 122.820 -0.044 0.000 1.968 119 A HA 0.511 4.831 4.320 -0.001 0.000 0.217 119 A C 0.999 178.600 177.584 0.028 0.000 1.169 119 A CA 1.287 53.352 52.037 0.047 0.000 0.638 119 A CB 0.043 18.989 19.000 -0.089 0.000 0.812 119 A HN 0.783 nan 8.150 nan 0.000 0.446 120 A N -2.285 120.526 122.820 -0.016 0.000 2.590 120 A HA 0.612 4.931 4.320 -0.001 0.000 0.294 120 A C -0.573 177.066 177.584 0.091 0.000 1.046 120 A CA 0.358 52.451 52.037 0.094 0.000 0.684 120 A CB 0.302 19.468 19.000 0.278 0.000 1.279 120 A HN 1.195 nan 8.150 nan 0.000 0.415 121 S N -0.580 115.189 115.700 0.115 0.000 2.535 121 S HA 0.658 5.128 4.470 -0.001 0.000 0.272 121 S C 0.012 174.669 174.600 0.096 0.000 1.149 121 S CA 0.461 58.741 58.200 0.132 0.000 0.888 121 S CB 1.402 64.652 63.200 0.084 0.000 1.110 121 S HN 1.842 nan 8.310 nan 0.000 0.463 122 T N 0.991 115.623 114.554 0.129 0.000 3.215 122 T HA 0.300 4.649 4.350 -0.001 0.000 0.271 122 T C 1.191 175.688 174.700 -0.338 0.000 1.012 122 T CA -0.344 61.756 62.100 -0.000 0.000 0.899 122 T CB 0.114 69.039 68.868 0.095 0.000 1.089 122 T HN 0.606 nan 8.240 nan 0.000 0.552 123 K N 1.557 121.643 120.400 -0.525 0.000 2.147 123 K HA 0.005 4.324 4.320 -0.001 0.000 0.205 123 K C 2.401 178.667 176.600 -0.557 0.000 1.049 123 K CA 1.207 56.855 56.287 -1.065 0.000 0.936 123 K CB -0.484 31.677 32.500 -0.565 0.000 0.722 123 K HN 0.411 nan 8.250 nan 0.000 0.446 124 A N 1.345 123.989 122.820 -0.293 0.000 1.933 124 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 124 A C 1.096 178.586 177.584 -0.157 0.000 1.175 124 A CA 1.787 53.718 52.037 -0.177 0.000 0.628 124 A CB -0.468 18.468 19.000 -0.107 0.000 0.814 124 A HN 0.553 nan 8.150 nan 0.000 0.444 125 N N -0.460 118.140 118.700 -0.167 0.000 2.295 125 N HA 0.282 5.021 4.740 -0.001 0.000 0.221 125 N C 0.033 175.473 175.510 -0.116 0.000 1.129 125 N CA 0.528 53.510 53.050 -0.113 0.000 0.836 125 N CB 0.588 39.026 38.487 -0.082 0.000 1.040 125 N HN 0.150 nan 8.380 nan 0.000 0.494 126 S N -0.041 115.534 115.700 -0.209 0.000 3.672 126 S HA -0.239 4.230 4.470 -0.001 0.000 0.319 126 S C -0.547 174.048 174.600 -0.008 0.000 1.151 126 S CA 0.128 58.255 58.200 -0.121 0.000 0.911 126 S CB -2.031 61.249 63.200 0.133 0.000 0.939 126 S HN 0.656 nan 8.310 nan 0.000 0.524 127 Y N -1.392 118.839 120.300 -0.116 0.000 3.125 127 Y HA -0.309 4.240 4.550 -0.001 0.000 0.200 127 Y C 1.231 177.168 175.900 0.061 0.000 1.373 127 Y CA 0.826 58.830 58.100 -0.160 0.000 1.180 127 Y CB -1.759 36.311 38.460 -0.650 0.000 1.381 127 Y HN 0.582 nan 8.280 nan 0.000 0.501 128 Q N -0.182 119.669 119.800 0.086 0.000 2.356 128 Q HA 0.111 4.450 4.340 -0.001 0.000 0.205 128 Q C 0.693 176.698 176.000 0.007 0.000 0.901 128 Q CA 0.662 56.426 55.803 -0.065 0.000 0.938 128 Q CB 0.748 29.339 28.738 -0.246 0.000 1.081 128 Q HN 0.493 nan 8.270 nan 0.000 0.517 129 S N -0.922 114.805 115.700 0.044 0.000 2.625 129 S HA 0.502 4.971 4.470 -0.001 0.000 0.271 129 S C -0.891 173.725 174.600 0.025 0.000 1.161 129 S CA -1.007 57.202 58.200 0.014 0.000 0.820 129 S CB 1.356 64.540 63.200 -0.025 0.000 1.137 129 S HN -0.015 nan 8.310 nan 0.000 0.470 130 I N 2.722 123.263 120.570 -0.048 0.000 2.371 130 I HA 0.411 4.580 4.170 -0.001 0.000 0.290 130 I C -1.995 174.095 176.117 -0.045 0.000 1.028 130 I CA -2.237 58.995 61.300 -0.113 0.000 1.345 130 I CB 0.159 37.955 38.000 -0.339 0.000 1.407 130 I HN 0.552 nan 8.210 nan 0.000 0.501 131 P HA 0.085 nan 4.420 nan 0.000 0.272 131 P C -0.416 176.922 177.300 0.064 0.000 1.223 131 P CA -0.349 62.832 63.100 0.135 0.000 0.784 131 P CB 0.742 32.623 31.700 0.302 0.000 0.923 132 D N 0.908 121.283 120.400 -0.042 0.000 2.455 132 D HA 0.003 4.642 4.640 -0.001 0.000 0.241 132 D C 1.278 177.436 176.300 -0.236 0.000 1.138 132 D CA 0.243 54.124 54.000 -0.199 0.000 0.877 132 D CB 0.167 40.882 40.800 -0.143 0.000 1.187 132 D HN 0.349 nan 8.370 nan 0.000 0.451 133 F N 0.544 120.191 119.950 -0.505 0.000 2.269 133 F HA -0.204 4.322 4.527 -0.002 0.000 0.301 133 F C 2.602 178.022 175.800 -0.633 0.000 1.082 133 F CA 0.362 57.730 58.000 -1.053 0.000 1.360 133 F CB -0.066 38.535 39.000 -0.666 0.000 1.041 133 F HN 0.317 nan 8.300 nan 0.000 0.512 134 S N 0.548 116.165 115.700 -0.139 0.000 2.469 134 S HA -0.194 4.275 4.470 -0.001 0.000 0.238 134 S C 1.179 175.791 174.600 0.019 0.000 0.998 134 S CA 1.124 59.296 58.200 -0.047 0.000 0.957 134 S CB -0.637 62.538 63.200 -0.042 0.000 0.764 134 S HN 0.585 nan 8.310 nan 0.000 0.514 135 E N 0.291 120.523 120.200 0.053 0.000 2.489 135 E HA 0.148 4.497 4.350 -0.001 0.000 0.193 135 E C -0.696 176.118 176.600 0.357 0.000 1.057 135 E CA -0.367 56.137 56.400 0.174 0.000 0.866 135 E CB -0.131 29.676 29.700 0.179 0.000 0.916 135 E HN 0.439 nan 8.360 nan 0.000 0.500 136 F N 2.737 122.765 119.950 0.130 0.000 2.533 136 F HA 0.064 4.590 4.527 -0.002 0.000 0.378 136 F C 1.027 176.888 175.800 0.102 0.000 1.070 136 F CA -0.577 57.502 58.000 0.132 0.000 1.172 136 F CB 0.169 39.251 39.000 0.135 0.000 1.085 136 F HN -0.055 nan 8.300 nan 0.000 0.552 137 Q N 4.806 124.782 119.800 0.295 0.000 2.369 137 Q HA 0.287 4.626 4.340 -0.001 0.000 0.247 137 Q C -0.549 175.547 176.000 0.160 0.000 1.083 137 Q CA -0.151 55.788 55.803 0.226 0.000 0.905 137 Q CB 0.698 29.627 28.738 0.319 0.000 1.305 137 Q HN 0.565 nan 8.270 nan 0.000 0.465 138 L N 2.750 123.990 121.223 0.028 0.000 2.344 138 L HA 0.475 4.815 4.340 -0.001 0.000 0.272 138 L C 0.091 176.862 176.870 -0.165 0.000 1.035 138 L CA -0.851 53.930 54.840 -0.098 0.000 0.807 138 L CB 1.130 42.993 42.059 -0.327 0.000 1.237 138 L HN 0.467 nan 8.230 nan 0.000 0.442 139 N N 0.581 119.207 118.700 -0.123 0.000 2.284 139 N HA 0.207 4.947 4.740 -0.001 0.000 0.300 139 N C 0.631 176.158 175.510 0.027 0.000 1.047 139 N CA -0.022 52.966 53.050 -0.104 0.000 0.821 139 N CB 1.983 40.370 38.487 -0.167 0.000 1.337 139 N HN 0.700 nan 8.380 nan 0.000 0.482 140 E N 1.286 121.490 120.200 0.007 0.000 2.209 140 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 140 E C 0.904 177.540 176.600 0.059 0.000 0.993 140 E CA 1.358 57.795 56.400 0.061 0.000 0.819 140 E CB -0.712 28.999 29.700 0.018 0.000 0.745 140 E HN 0.699 nan 8.360 nan 0.000 0.477 141 N N 0.905 119.613 118.700 0.014 0.000 2.327 141 N HA 0.025 4.764 4.740 -0.001 0.000 0.231 141 N C -0.964 174.526 175.510 -0.033 0.000 1.130 141 N CA -0.112 52.934 53.050 -0.008 0.000 0.845 141 N CB 0.092 38.569 38.487 -0.017 0.000 1.073 141 N HN 0.131 nan 8.380 nan 0.000 0.496 142 D N 0.960 121.348 120.400 -0.020 0.000 2.425 142 D HA 0.125 4.764 4.640 -0.001 0.000 0.247 142 D C 0.991 177.189 176.300 -0.169 0.000 1.147 142 D CA 0.010 53.951 54.000 -0.098 0.000 0.879 142 D CB 1.607 42.393 40.800 -0.024 0.000 1.179 142 D HN 0.325 nan 8.370 nan 0.000 0.456 143 A N 3.293 125.959 122.820 -0.257 0.000 1.968 143 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 143 A C 0.200 177.736 177.584 -0.080 0.000 1.169 143 A CA 1.145 53.080 52.037 -0.171 0.000 0.638 143 A CB -0.295 18.622 19.000 -0.137 0.000 0.812 143 A HN 0.693 nan 8.150 nan 0.000 0.446 144 Y N -5.113 115.130 120.300 -0.094 0.000 2.741 144 Y HA 0.624 5.173 4.550 -0.001 0.000 0.339 144 Y C -1.325 174.500 175.900 -0.126 0.000 1.226 144 Y CA -1.855 56.173 58.100 -0.121 0.000 1.072 144 Y CB 0.594 39.010 38.460 -0.074 0.000 1.331 144 Y HN 0.034 nan 8.280 nan 0.000 0.453 145 L N 2.763 124.050 121.223 0.106 0.000 2.333 145 L HA 0.518 4.857 4.340 -0.001 0.000 0.280 145 L C -1.129 175.793 176.870 0.088 0.000 1.004 145 L CA -0.336 54.536 54.840 0.054 0.000 0.820 145 L CB 1.181 43.276 42.059 0.060 0.000 1.247 145 L HN 0.880 nan 8.230 nan 0.000 0.416 146 H N 6.333 125.329 119.070 -0.123 0.000 2.466 146 H HA 0.553 5.108 4.556 -0.002 0.000 0.338 146 H C -1.040 174.265 175.328 -0.038 0.000 1.091 146 H CA -0.515 55.453 56.048 -0.134 0.000 1.207 146 H CB 1.497 31.007 29.762 -0.420 0.000 1.466 146 H HN 0.795 nan 8.280 nan 0.000 0.493 147 I N 1.280 121.626 120.570 -0.373 0.000 3.002 147 I HA 0.486 4.655 4.170 -0.001 0.000 0.310 147 I C -0.978 174.981 176.117 -0.264 0.000 1.087 147 I CA -0.894 60.310 61.300 -0.160 0.000 1.017 147 I CB 2.590 40.466 38.000 -0.207 0.000 1.226 147 I HN 0.334 nan 8.210 nan 0.000 0.443 148 T N 1.903 116.473 114.554 0.027 0.000 2.821 148 T HA 0.200 4.549 4.350 -0.001 0.000 0.307 148 T C 1.087 175.870 174.700 0.139 0.000 1.034 148 T CA -0.194 61.957 62.100 0.084 0.000 0.953 148 T CB 1.223 70.237 68.868 0.242 0.000 0.968 148 T HN 0.827 nan 8.240 nan 0.000 0.462 149 S N 2.699 118.408 115.700 0.015 0.000 2.368 149 S HA -0.071 4.398 4.470 -0.001 0.000 0.225 149 S C 0.822 175.652 174.600 0.383 0.000 1.030 149 S CA 0.518 58.834 58.200 0.194 0.000 0.999 149 S CB -0.104 63.191 63.200 0.158 0.000 0.844 149 S HN 0.682 nan 8.310 nan 0.000 0.459 150 N N 1.480 120.336 118.700 0.260 0.000 2.399 150 N HA 0.188 4.928 4.740 -0.001 0.000 0.284 150 N C -1.914 173.758 175.510 0.270 0.000 1.025 150 N CA -0.425 52.786 53.050 0.269 0.000 0.885 150 N CB 1.025 39.649 38.487 0.229 0.000 1.339 150 N HN 0.221 nan 8.380 nan 0.000 0.487 151 N N 2.976 121.853 118.700 0.296 0.000 2.602 151 N HA 0.065 4.804 4.740 -0.001 0.000 0.238 151 N C 0.830 176.540 175.510 0.333 0.000 1.084 151 N CA -0.088 53.154 53.050 0.320 0.000 0.952 151 N CB 1.037 39.687 38.487 0.272 0.000 1.244 151 N HN 0.539 nan 8.380 nan 0.000 0.512 152 T N 0.813 115.598 114.554 0.384 0.000 2.737 152 T HA -0.106 4.243 4.350 -0.001 0.000 0.269 152 T C 1.879 176.722 174.700 0.240 0.000 1.040 152 T CA 1.046 63.350 62.100 0.341 0.000 1.142 152 T CB 0.185 69.303 68.868 0.416 0.000 0.861 152 T HN 0.447 nan 8.240 nan 0.000 0.456 153 I N -1.195 119.473 120.570 0.163 0.000 2.852 153 I HA 0.046 4.215 4.170 -0.001 0.000 0.264 153 I C 1.555 177.483 176.117 -0.315 0.000 1.179 153 I CA 0.870 62.078 61.300 -0.153 0.000 1.480 153 I CB 0.062 37.771 38.000 -0.484 0.000 1.111 153 I HN 0.202 nan 8.210 nan 0.000 0.441 154 Y N 0.242 120.564 120.300 0.037 0.000 2.478 154 Y HA 0.279 4.828 4.550 -0.001 0.000 0.261 154 Y C 1.786 177.787 175.900 0.169 0.000 1.127 154 Y CA 0.446 58.567 58.100 0.036 0.000 1.288 154 Y CB 0.549 39.075 38.460 0.110 0.000 1.084 154 Y HN 0.183 nan 8.280 nan 0.000 0.530 155 G N 1.321 110.293 108.800 0.287 0.000 2.137 155 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.237 155 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.237 155 G C 0.106 175.183 174.900 0.296 0.000 1.002 155 G CA 0.360 45.627 45.100 0.277 0.000 0.702 155 G HN 0.408 nan 8.290 nan 0.000 0.515 156 T N -3.083 111.645 114.554 0.289 0.000 2.932 156 T HA 0.783 5.132 4.350 -0.001 0.000 0.289 156 T C -0.609 174.222 174.700 0.218 0.000 1.039 156 T CA -0.245 61.991 62.100 0.226 0.000 1.024 156 T CB 2.858 71.849 68.868 0.204 0.000 1.090 156 T HN 0.674 nan 8.240 nan 0.000 0.496 157 Q N 0.632 120.535 119.800 0.170 0.000 2.320 157 Q HA 0.339 4.678 4.340 -0.001 0.000 0.272 157 Q C -1.704 174.395 176.000 0.166 0.000 1.023 157 Q CA -0.832 55.103 55.803 0.220 0.000 0.855 157 Q CB 1.813 30.670 28.738 0.198 0.000 1.367 157 Q HN 0.761 nan 8.270 nan 0.000 0.406 158 Y N 2.538 122.902 120.300 0.107 0.000 2.805 158 Y HA -0.116 4.433 4.550 -0.001 0.000 0.331 158 Y C 1.374 177.191 175.900 -0.139 0.000 1.241 158 Y CA 0.648 58.752 58.100 0.007 0.000 1.546 158 Y CB 0.618 39.061 38.460 -0.029 0.000 1.248 158 Y HN 0.590 nan 8.280 nan 0.000 0.559 159 Q N 2.156 121.933 119.800 -0.039 0.000 2.269 159 Q HA 0.012 4.351 4.340 -0.001 0.000 0.201 159 Q C 0.105 176.014 176.000 -0.152 0.000 0.946 159 Q CA 0.731 56.485 55.803 -0.082 0.000 0.877 159 Q CB -0.006 28.681 28.738 -0.085 0.000 0.963 159 Q HN 0.829 nan 8.270 nan 0.000 0.472 160 N N -1.481 117.098 118.700 -0.201 0.000 3.020 160 N HA 0.288 5.028 4.740 -0.001 0.000 0.248 160 N C -1.476 173.915 175.510 -0.198 0.000 1.480 160 N CA -0.558 52.359 53.050 -0.221 0.000 0.874 160 N CB 0.652 39.157 38.487 0.030 0.000 1.433 160 N HN -0.147 nan 8.380 nan 0.000 0.530 161 F N -0.080 120.064 119.950 0.322 0.000 2.532 161 F HA 0.555 5.081 4.527 -0.001 0.000 0.321 161 F C -1.925 173.778 175.800 -0.162 0.000 1.089 161 F CA -1.771 56.292 58.000 0.105 0.000 0.926 161 F CB 2.328 41.330 39.000 0.002 0.000 1.168 161 F HN 0.188 nan 8.300 nan 0.000 0.459 162 P HA 0.036 nan 4.420 nan 0.000 0.271 162 P C -0.999 176.182 177.300 -0.198 0.000 1.218 162 P CA -0.204 62.553 63.100 -0.572 0.000 0.780 162 P CB 0.846 32.139 31.700 -0.677 0.000 0.901 163 E N 2.189 122.330 120.200 -0.098 0.000 2.152 163 E HA 0.296 4.645 4.350 -0.001 0.000 0.285 163 E C -0.291 176.296 176.600 -0.022 0.000 1.043 163 E CA -0.346 56.022 56.400 -0.054 0.000 0.839 163 E CB 0.543 30.239 29.700 -0.007 0.000 1.069 163 E HN 0.299 nan 8.360 nan 0.000 0.399 164 I N 3.257 123.815 120.570 -0.021 0.000 2.466 164 I HA 0.176 4.345 4.170 -0.001 0.000 0.289 164 I C 0.613 176.765 176.117 0.058 0.000 1.026 164 I CA -0.608 60.730 61.300 0.063 0.000 1.078 164 I CB 1.468 39.500 38.000 0.054 0.000 1.249 164 I HN 0.397 nan 8.210 nan 0.000 0.429 165 N N 3.183 121.958 118.700 0.125 0.000 2.211 165 N HA -0.022 4.717 4.740 -0.001 0.000 0.216 165 N C 1.369 176.930 175.510 0.085 0.000 1.240 165 N CA 0.128 53.220 53.050 0.070 0.000 0.895 165 N CB 0.482 39.002 38.487 0.055 0.000 1.102 165 N HN 0.663 nan 8.380 nan 0.000 0.498 166 H N 0.107 119.175 119.070 -0.003 0.000 2.535 166 H HA 0.450 5.005 4.556 -0.001 0.000 0.273 166 H C 0.120 175.446 175.328 -0.005 0.000 0.983 166 H CA 0.329 56.375 56.048 -0.004 0.000 1.238 166 H CB 0.504 30.264 29.762 -0.003 0.000 1.412 166 H HN 0.026 nan 8.280 nan 0.000 0.562 167 A N 1.219 123.683 122.820 -0.593 0.000 2.612 167 A HA 0.524 4.843 4.320 -0.001 0.000 0.293 167 A C -2.939 174.510 177.584 -0.225 0.000 1.075 167 A CA -1.530 50.215 52.037 -0.487 0.000 0.680 167 A CB 1.460 20.016 19.000 -0.740 0.000 1.279 167 A HN 0.090 nan 8.150 nan 0.000 0.411 168 P HA 0.386 nan 4.420 nan 0.000 0.275 168 P C -0.740 176.559 177.300 -0.002 0.000 1.227 168 P CA -0.191 62.889 63.100 -0.034 0.000 0.781 168 P CB 0.700 32.398 31.700 -0.002 0.000 0.906 169 L N 4.735 125.949 121.223 -0.016 0.000 2.281 169 L HA 0.308 4.647 4.340 -0.001 0.000 0.285 169 L C -0.524 176.394 176.870 0.080 0.000 1.074 169 L CA -0.048 54.790 54.840 -0.004 0.000 0.817 169 L CB -0.276 41.701 42.059 -0.137 0.000 1.168 169 L HN 0.175 nan 8.230 nan 0.000 0.434 170 I N 5.200 125.789 120.570 0.032 0.000 2.404 170 I HA 0.657 4.827 4.170 -0.001 0.000 0.293 170 I C 0.008 175.995 176.117 -0.216 0.000 0.992 170 I CA -0.694 60.586 61.300 -0.034 0.000 1.149 170 I CB 1.097 39.066 38.000 -0.052 0.000 1.315 170 I HN 0.738 nan 8.210 nan 0.000 0.446 171 A N 4.139 126.763 122.820 -0.327 0.000 2.374 171 A HA 0.472 4.792 4.320 -0.001 0.000 0.305 171 A C -0.744 176.371 177.584 -0.781 0.000 1.053 171 A CA -0.598 51.097 52.037 -0.569 0.000 0.726 171 A CB 1.216 19.833 19.000 -0.639 0.000 1.229 171 A HN 0.656 nan 8.150 nan 0.000 0.431 172 D N 3.063 122.977 120.400 -0.811 0.000 2.359 172 D HA 0.268 4.907 4.640 -0.001 0.000 0.250 172 D C 0.327 176.337 176.300 -0.484 0.000 1.264 172 D CA 0.220 53.691 54.000 -0.882 0.000 0.911 172 D CB 0.202 40.848 40.800 -0.256 0.000 1.056 172 D HN 0.443 nan 8.370 nan 0.000 0.499 173 M N 2.313 121.613 119.600 -0.499 0.000 2.655 173 M HA 0.055 4.534 4.480 -0.001 0.000 0.311 173 M C 1.611 177.793 176.300 -0.197 0.000 1.229 173 M CA -0.361 54.767 55.300 -0.286 0.000 0.972 173 M CB 0.415 32.821 32.600 -0.322 0.000 1.366 173 M HN 0.161 nan 8.290 nan 0.000 0.500 174 S N 1.192 116.763 115.700 -0.216 0.000 2.372 174 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 174 S C 1.812 176.330 174.600 -0.137 0.000 1.044 174 S CA 2.268 60.355 58.200 -0.188 0.000 1.050 174 S CB -0.184 62.865 63.200 -0.251 0.000 0.901 174 S HN 0.693 nan 8.310 nan 0.000 0.447 175 S N 0.631 116.303 115.700 -0.046 0.000 2.557 175 S HA 0.145 4.614 4.470 -0.001 0.000 0.223 175 S C 0.415 175.126 174.600 0.185 0.000 0.969 175 S CA 0.255 58.507 58.200 0.087 0.000 0.927 175 S CB 0.120 63.468 63.200 0.247 0.000 0.806 175 S HN 0.639 nan 8.310 nan 0.000 0.489 176 D N -0.052 120.406 120.400 0.097 0.000 2.530 176 D HA 0.175 4.814 4.640 -0.001 0.000 0.253 176 D C 0.033 176.370 176.300 0.063 0.000 1.338 176 D CA -0.621 53.457 54.000 0.131 0.000 0.806 176 D CB -0.777 40.125 40.800 0.170 0.000 1.160 176 D HN 0.352 nan 8.370 nan 0.000 0.514 177 I N 1.648 122.210 120.570 -0.012 0.000 2.775 177 I HA 0.097 4.266 4.170 -0.001 0.000 0.290 177 I C 0.826 176.938 176.117 -0.009 0.000 1.203 177 I CA -0.085 61.186 61.300 -0.049 0.000 1.433 177 I CB 0.304 38.244 38.000 -0.100 0.000 1.354 177 I HN 0.136 nan 8.210 nan 0.000 0.579 178 L N 5.465 126.683 121.223 -0.008 0.000 3.843 178 L HA -0.248 4.091 4.340 -0.001 0.000 0.411 178 L C 1.275 178.172 176.870 0.045 0.000 1.205 178 L CA 1.676 56.522 54.840 0.010 0.000 0.945 178 L CB -2.175 39.884 42.059 0.000 0.000 1.929 178 L HN 0.928 nan 8.230 nan 0.000 0.934 179 S N -1.393 114.348 115.700 0.069 0.000 2.556 179 S HA 0.388 4.857 4.470 -0.001 0.000 0.216 179 S C 0.659 175.307 174.600 0.080 0.000 0.970 179 S CA 0.187 58.444 58.200 0.096 0.000 0.912 179 S CB 0.193 63.474 63.200 0.135 0.000 0.790 179 S HN 0.792 nan 8.310 nan 0.000 0.504 180 R N -1.266 119.275 120.500 0.067 0.000 2.741 180 R HA 0.512 4.851 4.340 -0.001 0.000 0.276 180 R C -3.707 172.627 176.300 0.057 0.000 1.028 180 R CA -1.758 54.380 56.100 0.064 0.000 0.865 180 R CB -0.673 29.680 30.300 0.087 0.000 1.268 180 R HN -0.087 nan 8.270 nan 0.000 0.475 181 P HA 0.183 nan 4.420 nan 0.000 0.269 181 P C -1.224 176.130 177.300 0.090 0.000 1.215 181 P CA -0.430 62.701 63.100 0.051 0.000 0.780 181 P CB 0.471 32.197 31.700 0.043 0.000 0.898 182 L N 1.677 122.945 121.223 0.076 0.000 2.464 182 L HA 0.420 4.759 4.340 -0.001 0.000 0.266 182 L C -0.468 176.461 176.870 0.098 0.000 0.965 182 L CA -0.655 54.255 54.840 0.117 0.000 0.833 182 L CB 1.984 44.063 42.059 0.033 0.000 1.296 182 L HN 0.153 nan 8.230 nan 0.000 0.405 183 K N 3.817 124.318 120.400 0.169 0.000 2.206 183 K HA 0.284 4.604 4.320 -0.001 0.000 0.268 183 K C 0.453 177.131 176.600 0.128 0.000 1.111 183 K CA -0.250 56.100 56.287 0.105 0.000 0.955 183 K CB 0.808 33.362 32.500 0.090 0.000 1.406 183 K HN 0.665 nan 8.250 nan 0.000 0.427 184 V N 2.872 122.793 119.914 0.012 0.000 2.594 184 V HA -0.266 3.853 4.120 -0.001 0.000 0.253 184 V C 1.657 177.718 176.094 -0.056 0.000 1.069 184 V CA 1.976 64.236 62.300 -0.066 0.000 1.082 184 V CB -0.780 30.823 31.823 -0.366 0.000 0.680 184 V HN 0.800 nan 8.190 nan 0.000 0.469 185 N N 0.052 118.720 118.700 -0.054 0.000 2.521 185 N HA -0.133 4.607 4.740 -0.001 0.000 0.188 185 N C 1.454 176.982 175.510 0.029 0.000 1.146 185 N CA 0.632 53.718 53.050 0.060 0.000 0.893 185 N CB -0.477 38.063 38.487 0.089 0.000 0.975 185 N HN 0.532 nan 8.380 nan 0.000 0.451 186 Q N -0.969 118.769 119.800 -0.103 0.000 2.369 186 Q HA 0.084 4.423 4.340 -0.001 0.000 0.206 186 Q C -0.540 175.115 176.000 -0.574 0.000 0.963 186 Q CA 0.638 56.195 55.803 -0.411 0.000 0.894 186 Q CB 0.017 28.335 28.738 -0.700 0.000 0.965 186 Q HN 0.416 nan 8.270 nan 0.000 0.475 187 F N -2.220 117.709 119.950 -0.035 0.000 2.538 187 F HA 0.422 4.948 4.527 -0.001 0.000 0.325 187 F C 1.221 177.077 175.800 0.093 0.000 1.066 187 F CA -0.934 57.043 58.000 -0.038 0.000 0.946 187 F CB 1.117 40.035 39.000 -0.137 0.000 1.199 187 F HN -0.223 nan 8.300 nan 0.000 0.473 188 G N 0.781 109.703 108.800 0.204 0.000 2.492 188 G HA2 0.134 4.093 3.960 -0.001 0.000 0.214 188 G HA3 0.134 4.093 3.960 -0.001 0.000 0.214 188 G C 0.098 175.051 174.900 0.089 0.000 1.147 188 G CA 0.365 45.525 45.100 0.100 0.000 0.809 188 G HN 0.443 nan 8.290 nan 0.000 0.533 189 M N 0.232 119.884 119.600 0.087 0.000 2.365 189 M HA 0.490 4.969 4.480 -0.001 0.000 0.288 189 M C -2.307 173.956 176.300 -0.062 0.000 1.152 189 M CA -0.526 54.776 55.300 0.003 0.000 0.948 189 M CB 2.267 34.807 32.600 -0.099 0.000 1.729 189 M HN -0.087 nan 8.290 nan 0.000 0.487 190 I N 5.165 125.659 120.570 -0.126 0.000 2.509 190 I HA 0.520 4.689 4.170 -0.001 0.000 0.293 190 I C -1.409 174.656 176.117 -0.087 0.000 1.020 190 I CA -0.711 60.418 61.300 -0.284 0.000 1.088 190 I CB 2.169 39.886 38.000 -0.471 0.000 1.267 190 I HN 0.685 nan 8.210 nan 0.000 0.430 191 Y N 4.271 124.465 120.300 -0.177 0.000 2.581 191 Y HA 0.939 5.488 4.550 -0.002 0.000 0.345 191 Y C -0.995 174.835 175.900 -0.117 0.000 1.036 191 Y CA -1.388 56.646 58.100 -0.110 0.000 1.042 191 Y CB 1.790 40.218 38.460 -0.052 0.000 1.289 191 Y HN 0.546 nan 8.280 nan 0.000 0.471 192 A N 1.479 124.322 122.820 0.039 0.000 2.480 192 A HA 0.634 4.953 4.320 -0.001 0.000 0.289 192 A C -0.243 177.316 177.584 -0.040 0.000 1.044 192 A CA -0.353 51.643 52.037 -0.067 0.000 0.761 192 A CB 0.512 19.443 19.000 -0.114 0.000 1.289 192 A HN 1.580 nan 8.150 nan 0.000 0.401 193 G N 0.807 109.555 108.800 -0.087 0.000 2.353 193 G HA2 0.509 4.469 3.960 -0.001 0.000 0.239 193 G HA3 0.509 4.469 3.960 -0.001 0.000 0.239 193 G C 1.057 175.886 174.900 -0.119 0.000 1.295 193 G CA 0.332 45.367 45.100 -0.109 0.000 0.884 193 G HN 1.800 nan 8.290 nan 0.000 0.537 194 A N 1.927 124.684 122.820 -0.105 0.000 2.066 194 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 194 A C 2.252 179.744 177.584 -0.154 0.000 1.157 194 A CA 1.513 53.477 52.037 -0.121 0.000 0.670 194 A CB -0.147 18.782 19.000 -0.119 0.000 0.804 194 A HN 0.743 nan 8.150 nan 0.000 0.453 195 Q N 0.083 119.792 119.800 -0.152 0.000 2.515 195 Q HA -0.072 4.267 4.340 -0.001 0.000 0.212 195 Q C 0.899 176.756 176.000 -0.237 0.000 0.970 195 Q CA 1.066 56.776 55.803 -0.155 0.000 0.941 195 Q CB -0.161 28.511 28.738 -0.109 0.000 0.998 195 Q HN 0.627 nan 8.270 nan 0.000 0.518 196 K N 0.288 120.488 120.400 -0.333 0.000 2.190 196 K HA 0.080 4.399 4.320 -0.001 0.000 0.202 196 K C 0.842 176.964 176.600 -0.797 0.000 1.045 196 K CA 0.795 56.673 56.287 -0.681 0.000 0.976 196 K CB 0.290 32.383 32.500 -0.679 0.000 0.849 196 K HN 0.140 nan 8.250 nan 0.000 0.468 197 N N -0.153 118.293 118.700 -0.424 0.000 2.160 197 N HA 0.215 4.955 4.740 -0.001 0.000 0.226 197 N C 0.379 175.832 175.510 -0.094 0.000 1.256 197 N CA 0.070 52.989 53.050 -0.219 0.000 0.890 197 N CB 0.831 39.258 38.487 -0.100 0.000 1.116 197 N HN -0.021 nan 8.380 nan 0.000 0.517 198 L N -1.558 119.592 121.223 -0.122 0.000 3.086 198 L HA 0.543 4.882 4.340 -0.001 0.000 0.274 198 L C 0.873 177.674 176.870 -0.115 0.000 1.184 198 L CA 0.130 54.920 54.840 -0.083 0.000 1.002 198 L CB 0.806 42.815 42.059 -0.083 0.000 1.383 198 L HN 0.192 nan 8.230 nan 0.000 0.582 199 G N 0.675 109.392 108.800 -0.139 0.000 2.217 199 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.126 199 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.126 199 G C -3.034 171.785 174.900 -0.134 0.000 1.293 199 G CA -0.419 44.590 45.100 -0.150 0.000 1.219 199 G HN -0.143 nan 8.290 nan 0.000 0.477 200 P HA 0.475 nan 4.420 nan 0.000 0.280 200 P C 0.162 177.415 177.300 -0.078 0.000 1.272 200 P CA 0.287 63.337 63.100 -0.084 0.000 0.819 200 P CB 1.628 33.288 31.700 -0.067 0.000 1.122 201 S N -1.457 114.213 115.700 -0.050 0.000 2.614 201 S HA 0.508 4.977 4.470 -0.001 0.000 0.265 201 S C 1.166 175.744 174.600 -0.036 0.000 1.303 201 S CA 0.426 58.598 58.200 -0.047 0.000 1.000 201 S CB -0.073 63.109 63.200 -0.029 0.000 0.935 201 S HN 0.970 nan 8.310 nan 0.000 0.551 202 G N -0.866 107.910 108.800 -0.040 0.000 2.218 202 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.216 202 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.216 202 G C -0.108 174.770 174.900 -0.036 0.000 0.994 202 G CA -0.015 45.068 45.100 -0.029 0.000 0.637 202 G HN 1.539 nan 8.290 nan 0.000 0.505 203 V N 0.822 120.704 119.914 -0.053 0.000 2.876 203 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 203 V C -0.680 175.391 176.094 -0.038 0.000 1.085 203 V CA 0.289 62.563 62.300 -0.044 0.000 0.945 203 V CB 2.383 34.156 31.823 -0.082 0.000 1.017 203 V HN 0.374 nan 8.190 nan 0.000 0.428 204 T N 4.862 119.417 114.554 0.001 0.000 2.812 204 T HA 0.518 4.867 4.350 -0.001 0.000 0.282 204 T C -0.676 174.079 174.700 0.092 0.000 0.990 204 T CA -0.264 61.844 62.100 0.014 0.000 0.960 204 T CB 1.448 70.305 68.868 -0.018 0.000 0.948 204 T HN 0.515 nan 8.240 nan 0.000 0.438 205 V N 4.367 124.340 119.914 0.098 0.000 2.432 205 V HA 0.421 4.540 4.120 -0.001 0.000 0.275 205 V C -0.124 176.026 176.094 0.093 0.000 1.043 205 V CA -0.459 61.934 62.300 0.155 0.000 0.925 205 V CB 1.368 33.268 31.823 0.129 0.000 0.985 205 V HN 0.689 nan 8.190 nan 0.000 0.466 206 V N 6.874 126.827 119.914 0.066 0.000 2.409 206 V HA 0.478 4.597 4.120 -0.001 0.000 0.290 206 V C -0.286 175.801 176.094 -0.011 0.000 1.017 206 V CA -0.385 61.946 62.300 0.051 0.000 0.841 206 V CB 1.596 33.468 31.823 0.081 0.000 1.003 206 V HN 0.675 nan 8.190 nan 0.000 0.426 207 I N 6.108 126.664 120.570 -0.024 0.000 2.312 207 I HA 0.587 4.756 4.170 -0.001 0.000 0.290 207 I C -0.198 175.949 176.117 0.049 0.000 1.008 207 I CA -0.697 60.595 61.300 -0.014 0.000 1.226 207 I CB 1.629 39.589 38.000 -0.067 0.000 1.371 207 I HN 0.527 nan 8.210 nan 0.000 0.468 208 V N 2.640 122.601 119.914 0.078 0.000 2.789 208 V HA 0.500 4.619 4.120 -0.001 0.000 0.311 208 V C -0.352 175.708 176.094 -0.056 0.000 1.073 208 V CA -1.164 61.137 62.300 0.002 0.000 0.921 208 V CB 1.748 33.487 31.823 -0.140 0.000 1.009 208 V HN 0.702 nan 8.190 nan 0.000 0.426 209 K N 2.954 123.197 120.400 -0.260 0.000 2.378 209 K HA 0.272 4.591 4.320 -0.001 0.000 0.288 209 K C 1.011 177.407 176.600 -0.341 0.000 1.057 209 K CA -0.105 55.781 56.287 -0.667 0.000 0.971 209 K CB 0.669 32.792 32.500 -0.629 0.000 0.975 209 K HN 0.811 nan 8.250 nan 0.000 0.475 210 K N 2.083 122.311 120.400 -0.286 0.000 2.063 210 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 210 K C 1.082 177.608 176.600 -0.123 0.000 1.048 210 K CA 2.024 58.221 56.287 -0.150 0.000 0.928 210 K CB 0.015 32.452 32.500 -0.105 0.000 0.713 210 K HN 0.717 nan 8.250 nan 0.000 0.442 211 D N 0.720 121.034 120.400 -0.143 0.000 2.347 211 D HA -0.123 4.516 4.640 -0.001 0.000 0.213 211 D C 1.708 177.956 176.300 -0.087 0.000 0.985 211 D CA 0.316 54.259 54.000 -0.095 0.000 0.879 211 D CB -0.175 40.574 40.800 -0.086 0.000 0.919 211 D HN 0.089 nan 8.370 nan 0.000 0.526 212 L N -0.769 120.385 121.223 -0.115 0.000 2.217 212 L HA 0.213 4.552 4.340 -0.001 0.000 0.211 212 L C 1.178 178.010 176.870 -0.063 0.000 1.107 212 L CA 1.446 56.233 54.840 -0.088 0.000 0.783 212 L CB -0.014 41.979 42.059 -0.109 0.000 0.919 212 L HN 0.144 nan 8.230 nan 0.000 0.442 213 L N -0.247 120.934 121.223 -0.069 0.000 3.510 213 L HA 0.203 4.542 4.340 -0.001 0.000 0.324 213 L C 0.455 177.332 176.870 0.013 0.000 1.307 213 L CA -0.061 54.763 54.840 -0.026 0.000 1.011 213 L CB 0.071 42.072 42.059 -0.098 0.000 1.422 213 L HN 0.293 nan 8.230 nan 0.000 0.617 214 N N -0.858 117.836 118.700 -0.009 0.000 2.313 214 N HA 0.095 4.834 4.740 -0.001 0.000 0.207 214 N C 0.339 175.850 175.510 0.001 0.000 1.141 214 N CA 0.320 53.370 53.050 0.001 0.000 0.830 214 N CB -0.128 38.350 38.487 -0.015 0.000 1.008 214 N HN 0.191 nan 8.380 nan 0.000 0.481 215 T N -1.191 113.366 114.554 0.005 0.000 2.855 215 T HA 0.632 4.981 4.350 -0.001 0.000 0.281 215 T C 0.180 174.883 174.700 0.004 0.000 1.007 215 T CA -0.673 61.427 62.100 0.001 0.000 1.009 215 T CB 0.684 69.551 68.868 -0.001 0.000 0.983 215 T HN 0.458 nan 8.240 nan 0.000 0.455 216 K N 1.734 122.129 120.400 -0.008 0.000 2.491 216 K HA 0.517 4.836 4.320 -0.001 0.000 0.279 216 K C -0.001 176.596 176.600 -0.005 0.000 1.026 216 K CA -0.090 56.187 56.287 -0.016 0.000 1.070 216 K CB -0.436 32.051 32.500 -0.022 0.000 0.887 216 K HN 0.740 nan 8.250 nan 0.000 0.481 217 V N 2.308 122.218 119.914 -0.006 0.000 2.347 217 V HA 0.508 4.627 4.120 -0.001 0.000 0.280 217 V C 0.810 176.900 176.094 -0.007 0.000 1.021 217 V CA -0.641 61.661 62.300 0.003 0.000 0.847 217 V CB 0.630 32.464 31.823 0.018 0.000 0.990 217 V HN 1.048 nan 8.190 nan 0.000 0.444 218 E N 3.586 123.784 120.200 -0.003 0.000 2.465 218 E HA 0.171 4.520 4.350 -0.001 0.000 0.260 218 E C 0.786 177.384 176.600 -0.003 0.000 0.980 218 E CA 0.542 56.940 56.400 -0.004 0.000 0.927 218 E CB 0.160 29.860 29.700 -0.000 0.000 0.934 218 E HN 0.883 nan 8.360 nan 0.000 0.459 219 Q N -0.681 119.114 119.800 -0.008 0.000 2.393 219 Q HA -0.155 4.184 4.340 -0.001 0.000 0.211 219 Q C -0.740 175.253 176.000 -0.011 0.000 0.653 219 Q CA 0.906 56.705 55.803 -0.006 0.000 1.331 219 Q CB -1.671 27.068 28.738 0.001 0.000 1.349 219 Q HN 0.633 nan 8.270 nan 0.000 0.824 220 V N 2.305 122.207 119.914 -0.020 0.000 2.435 220 V HA 0.412 4.531 4.120 -0.001 0.000 0.290 220 V C -2.002 174.064 176.094 -0.047 0.000 1.030 220 V CA -1.226 61.057 62.300 -0.030 0.000 0.881 220 V CB 1.504 33.307 31.823 -0.032 0.000 0.983 220 V HN 0.091 nan 8.190 nan 0.000 0.445 221 P HA 0.049 nan 4.420 nan 0.000 0.265 221 P C 1.125 178.371 177.300 -0.090 0.000 1.187 221 P CA 0.347 63.417 63.100 -0.050 0.000 0.766 221 P CB 0.411 32.091 31.700 -0.033 0.000 0.820 222 T N 1.959 116.448 114.554 -0.109 0.000 2.653 222 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 222 T C 1.699 176.216 174.700 -0.305 0.000 1.035 222 T CA 1.435 63.404 62.100 -0.218 0.000 1.154 222 T CB -0.435 68.307 68.868 -0.210 0.000 0.862 222 T HN 0.387 nan 8.240 nan 0.000 0.441 223 M N 0.352 119.856 119.600 -0.161 0.000 2.374 223 M HA 0.138 4.617 4.480 -0.001 0.000 0.264 223 M C 1.695 178.011 176.300 0.026 0.000 1.067 223 M CA 1.084 56.357 55.300 -0.044 0.000 1.103 223 M CB -0.851 31.792 32.600 0.072 0.000 1.402 223 M HN 0.278 nan 8.290 nan 0.000 0.444 224 L N -0.857 120.319 121.223 -0.078 0.000 2.628 224 L HA 0.101 4.440 4.340 -0.001 0.000 0.229 224 L C 0.403 177.150 176.870 -0.206 0.000 1.137 224 L CA -0.105 54.660 54.840 -0.126 0.000 0.909 224 L CB 0.033 42.032 42.059 -0.100 0.000 1.137 224 L HN 0.204 nan 8.230 nan 0.000 0.470 225 Q N -0.989 118.698 119.800 -0.189 0.000 2.274 225 Q HA 0.126 4.465 4.340 -0.001 0.000 0.256 225 Q C 0.106 176.015 176.000 -0.152 0.000 0.927 225 Q CA -0.322 55.376 55.803 -0.175 0.000 0.939 225 Q CB 1.087 29.736 28.738 -0.147 0.000 1.201 225 Q HN 0.159 nan 8.270 nan 0.000 0.426 226 Y N 1.254 121.568 120.300 0.024 0.000 2.274 226 Y HA -0.295 4.254 4.550 -0.002 0.000 0.290 226 Y C 2.236 178.143 175.900 0.013 0.000 1.145 226 Y CA 1.254 59.389 58.100 0.058 0.000 1.203 226 Y CB -0.070 38.399 38.460 0.015 0.000 0.984 226 Y HN 0.828 nan 8.280 nan 0.000 0.533 227 A N -0.269 122.604 122.820 0.089 0.000 1.948 227 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 227 A C 2.270 179.809 177.584 -0.074 0.000 1.177 227 A CA 2.359 54.403 52.037 0.011 0.000 0.636 227 A CB -1.265 17.724 19.000 -0.018 0.000 0.815 227 A HN 0.424 nan 8.150 nan 0.000 0.449 228 T N -0.631 113.791 114.554 -0.220 0.000 2.684 228 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 228 T C 1.791 176.265 174.700 -0.376 0.000 1.036 228 T CA 1.686 63.518 62.100 -0.447 0.000 1.148 228 T CB -0.486 67.874 68.868 -0.846 0.000 0.863 228 T HN 0.671 nan 8.240 nan 0.000 0.436 229 H N 0.146 119.191 119.070 -0.041 0.000 2.436 229 H HA 0.192 4.747 4.556 -0.002 0.000 0.294 229 H C 2.382 177.744 175.328 0.057 0.000 1.048 229 H CA 0.699 56.770 56.048 0.038 0.000 1.353 229 H CB -0.266 29.523 29.762 0.045 0.000 1.414 229 H HN 0.344 nan 8.280 nan 0.000 0.536 230 I N 1.046 121.698 120.570 0.136 0.000 2.142 230 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 230 I C 2.551 178.704 176.117 0.060 0.000 1.078 230 I CA 1.126 62.478 61.300 0.086 0.000 1.343 230 I CB -0.132 37.905 38.000 0.062 0.000 1.046 230 I HN 0.072 nan 8.210 nan 0.000 0.405 231 K N 0.565 120.985 120.400 0.033 0.000 2.103 231 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 231 K C 1.966 178.602 176.600 0.059 0.000 1.048 231 K CA 1.919 58.224 56.287 0.029 0.000 0.930 231 K CB -0.204 32.297 32.500 0.002 0.000 0.716 231 K HN 0.415 nan 8.250 nan 0.000 0.444 232 S N 0.138 115.890 115.700 0.085 0.000 2.577 232 S HA -0.008 4.461 4.470 -0.001 0.000 0.219 232 S C 0.096 174.787 174.600 0.151 0.000 0.962 232 S CA 0.159 58.436 58.200 0.129 0.000 0.921 232 S CB 0.166 63.484 63.200 0.196 0.000 0.789 232 S HN 0.256 nan 8.310 nan 0.000 0.497 233 D N 1.372 121.859 120.400 0.145 0.000 2.708 233 D HA -0.199 4.440 4.640 -0.001 0.000 0.236 233 D C 0.110 176.580 176.300 0.284 0.000 1.146 233 D CA 0.889 55.001 54.000 0.186 0.000 0.662 233 D CB -2.092 38.827 40.800 0.199 0.000 1.059 233 D HN 0.452 nan 8.370 nan 0.000 0.428 234 S N -2.001 113.867 115.700 0.279 0.000 3.561 234 S HA -0.252 4.217 4.470 -0.001 0.000 0.318 234 S C 0.904 175.709 174.600 0.340 0.000 1.181 234 S CA 0.898 59.304 58.200 0.343 0.000 0.916 234 S CB -1.373 62.032 63.200 0.341 0.000 0.966 234 S HN 0.607 nan 8.310 nan 0.000 0.550 235 L N -0.512 120.872 121.223 0.268 0.000 3.202 235 L HA 0.302 4.641 4.340 -0.001 0.000 0.278 235 L C 1.387 178.380 176.870 0.204 0.000 1.268 235 L CA -0.260 54.705 54.840 0.207 0.000 1.034 235 L CB -0.065 42.074 42.059 0.133 0.000 1.407 235 L HN 0.385 nan 8.230 nan 0.000 0.581 236 Y N 2.120 122.499 120.300 0.133 0.000 2.114 236 Y HA -0.164 4.385 4.550 -0.001 0.000 0.284 236 Y C 1.467 177.406 175.900 0.064 0.000 1.143 236 Y CA 1.516 59.656 58.100 0.066 0.000 1.135 236 Y CB 0.264 38.717 38.460 -0.011 0.000 0.980 236 Y HN 0.497 nan 8.280 nan 0.000 0.499 237 N N -1.477 117.238 118.700 0.025 0.000 3.100 237 N HA 0.151 4.890 4.740 -0.001 0.000 0.344 237 N C -1.027 174.401 175.510 -0.137 0.000 1.413 237 N CA -0.254 52.718 53.050 -0.130 0.000 0.752 237 N CB 0.375 38.829 38.487 -0.055 0.000 1.519 237 N HN -0.075 nan 8.380 nan 0.000 0.620 238 T N 2.413 116.826 114.554 -0.235 0.000 2.799 238 T HA 0.294 4.643 4.350 -0.001 0.000 0.296 238 T C -2.114 172.413 174.700 -0.289 0.000 0.947 238 T CA -0.471 61.333 62.100 -0.495 0.000 1.141 238 T CB 0.555 69.173 68.868 -0.417 0.000 0.891 238 T HN 0.454 nan 8.240 nan 0.000 0.533 239 P HA 0.281 nan 4.420 nan 0.000 0.276 239 P C -2.711 174.531 177.300 -0.097 0.000 1.252 239 P CA -2.085 60.973 63.100 -0.069 0.000 0.802 239 P CB -0.096 31.661 31.700 0.095 0.000 1.035 240 P HA 0.029 nan 4.420 nan 0.000 0.252 240 P C 1.061 178.366 177.300 0.008 0.000 1.727 240 P CA 0.072 63.162 63.100 -0.017 0.000 1.134 240 P CB -0.534 31.164 31.700 -0.002 0.000 1.876 241 T N -0.594 113.922 114.554 -0.062 0.000 2.746 241 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 241 T C 1.448 176.225 174.700 0.128 0.000 1.039 241 T CA 0.771 62.841 62.100 -0.049 0.000 1.142 241 T CB -1.062 67.566 68.868 -0.401 0.000 0.866 241 T HN 0.104 nan 8.240 nan 0.000 0.444 242 F N 2.118 122.045 119.950 -0.038 0.000 2.234 242 F HA 0.068 4.594 4.527 -0.002 0.000 0.299 242 F C 2.561 178.401 175.800 0.067 0.000 1.087 242 F CA 0.830 58.834 58.000 0.007 0.000 1.340 242 F CB -0.446 38.526 39.000 -0.047 0.000 1.031 242 F HN 0.120 nan 8.300 nan 0.000 0.500 243 S N 0.597 116.315 115.700 0.030 0.000 2.368 243 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 243 S C 2.141 176.626 174.600 -0.192 0.000 1.029 243 S CA 1.520 59.664 58.200 -0.093 0.000 0.988 243 S CB -0.412 62.761 63.200 -0.044 0.000 0.838 243 S HN 0.377 nan 8.310 nan 0.000 0.462 244 I N 0.256 120.746 120.570 -0.133 0.000 2.315 244 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 244 I C 2.247 178.231 176.117 -0.222 0.000 1.117 244 I CA 1.240 62.382 61.300 -0.262 0.000 1.404 244 I CB -0.372 37.550 38.000 -0.131 0.000 1.071 244 I HN 0.327 nan 8.210 nan 0.000 0.419 245 Y N 1.420 121.574 120.300 -0.242 0.000 2.097 245 Y HA -0.301 4.248 4.550 -0.001 0.000 0.282 245 Y C 2.579 178.255 175.900 -0.374 0.000 1.152 245 Y CA 1.762 59.681 58.100 -0.303 0.000 1.136 245 Y CB -0.140 38.100 38.460 -0.367 0.000 0.975 245 Y HN -0.012 nan 8.280 nan 0.000 0.498 246 M N -0.304 118.931 119.600 -0.609 0.000 2.159 246 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 246 M C 2.266 178.308 176.300 -0.429 0.000 1.063 246 M CA 1.277 56.204 55.300 -0.622 0.000 1.110 246 M CB -1.388 30.913 32.600 -0.498 0.000 1.374 246 M HN 0.536 nan 8.290 nan 0.000 0.411 247 L N 0.569 121.578 121.223 -0.357 0.000 2.012 247 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 247 L C 2.657 179.372 176.870 -0.259 0.000 1.073 247 L CA 1.907 56.574 54.840 -0.288 0.000 0.748 247 L CB -0.721 41.132 42.059 -0.343 0.000 0.891 247 L HN 0.185 nan 8.230 nan 0.000 0.431 248 R N 0.067 120.386 120.500 -0.302 0.000 2.094 248 R HA -0.208 4.131 4.340 -0.001 0.000 0.239 248 R C 2.037 178.211 176.300 -0.210 0.000 1.137 248 R CA 2.083 58.047 56.100 -0.227 0.000 0.943 248 R CB -0.882 29.289 30.300 -0.216 0.000 0.850 248 R HN 0.499 nan 8.270 nan 0.000 0.433 249 N N 0.051 118.545 118.700 -0.343 0.000 2.166 249 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 249 N C 1.789 177.231 175.510 -0.113 0.000 1.019 249 N CA 1.197 54.086 53.050 -0.268 0.000 0.856 249 N CB -0.315 37.919 38.487 -0.421 0.000 0.993 249 N HN 0.042 nan 8.380 nan 0.000 0.426 250 V N 1.063 120.901 119.914 -0.127 0.000 2.379 250 V HA -0.103 4.016 4.120 -0.001 0.000 0.245 250 V C 2.268 178.443 176.094 0.135 0.000 1.044 250 V CA 0.981 63.282 62.300 0.001 0.000 1.036 250 V CB -0.470 31.314 31.823 -0.065 0.000 0.664 250 V HN 0.238 nan 8.190 nan 0.000 0.453 251 L N -0.250 120.991 121.223 0.030 0.000 2.042 251 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 251 L C 2.399 179.294 176.870 0.042 0.000 1.076 251 L CA 1.657 56.517 54.840 0.035 0.000 0.749 251 L CB -0.737 41.315 42.059 -0.012 0.000 0.893 251 L HN 0.345 nan 8.230 nan 0.000 0.432 252 D N -0.840 119.581 120.400 0.035 0.000 2.149 252 D HA -0.241 4.398 4.640 -0.001 0.000 0.198 252 D C 1.764 178.109 176.300 0.074 0.000 0.990 252 D CA 1.141 55.162 54.000 0.035 0.000 0.839 252 D CB -0.120 40.694 40.800 0.023 0.000 0.948 252 D HN 0.463 nan 8.370 nan 0.000 0.460 253 W N 1.478 122.744 121.300 -0.057 0.000 2.381 253 W HA -0.070 4.589 4.660 -0.002 0.000 0.301 253 W C 2.031 178.531 176.519 -0.031 0.000 1.205 253 W CA 0.950 58.270 57.345 -0.042 0.000 1.285 253 W CB -0.409 29.021 29.460 -0.049 0.000 1.133 253 W HN -0.136 nan 8.180 nan 0.000 0.521 254 I N 1.025 121.516 120.570 -0.131 0.000 2.226 254 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 254 I C 2.551 178.488 176.117 -0.301 0.000 1.100 254 I CA 1.898 62.969 61.300 -0.381 0.000 1.374 254 I CB -0.757 37.181 38.000 -0.102 0.000 1.057 254 I HN -0.018 nan 8.210 nan 0.000 0.413 255 K N 1.056 121.362 120.400 -0.157 0.000 2.057 255 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 255 K C 1.648 178.159 176.600 -0.148 0.000 1.049 255 K CA 1.901 58.115 56.287 -0.121 0.000 0.931 255 K CB -0.036 32.426 32.500 -0.063 0.000 0.714 255 K HN 0.183 nan 8.250 nan 0.000 0.440 256 D N 0.557 120.859 120.400 -0.164 0.000 2.178 256 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 256 D C 1.425 177.602 176.300 -0.205 0.000 0.980 256 D CA 0.914 54.826 54.000 -0.146 0.000 0.842 256 D CB 0.052 40.793 40.800 -0.097 0.000 0.948 256 D HN 0.171 nan 8.370 nan 0.000 0.472 257 L N -0.995 120.015 121.223 -0.355 0.000 2.591 257 L HA 0.275 4.614 4.340 -0.001 0.000 0.228 257 L C 1.573 178.309 176.870 -0.224 0.000 1.133 257 L CA 0.506 55.147 54.840 -0.330 0.000 0.880 257 L CB 0.171 41.896 42.059 -0.558 0.000 1.033 257 L HN 0.164 nan 8.230 nan 0.000 0.450 258 G N -2.321 106.369 108.800 -0.184 0.000 2.159 258 G HA2 0.144 4.103 3.960 -0.001 0.000 0.170 258 G HA3 0.144 4.103 3.960 -0.001 0.000 0.170 258 G C 0.700 175.532 174.900 -0.113 0.000 1.007 258 G CA -0.294 44.733 45.100 -0.121 0.000 0.672 258 G HN 0.774 nan 8.290 nan 0.000 0.507 259 G N -0.706 108.007 108.800 -0.145 0.000 2.681 259 G HA2 0.289 4.248 3.960 -0.001 0.000 0.220 259 G HA3 0.289 4.248 3.960 -0.001 0.000 0.220 259 G C 1.223 176.070 174.900 -0.089 0.000 1.353 259 G CA 1.284 46.320 45.100 -0.106 0.000 0.872 259 G HN 1.847 nan 8.290 nan 0.000 0.557 260 A N -1.162 121.626 122.820 -0.053 0.000 1.972 260 A HA 0.133 4.452 4.320 -0.001 0.000 0.219 260 A C 2.114 179.686 177.584 -0.019 0.000 1.169 260 A CA 2.503 54.523 52.037 -0.028 0.000 0.635 260 A CB -0.461 18.533 19.000 -0.011 0.000 0.810 260 A HN 0.836 nan 8.150 nan 0.000 0.446 261 E N 0.094 120.280 120.200 -0.024 0.000 2.072 261 E HA 0.066 4.415 4.350 -0.001 0.000 0.190 261 E C 2.186 178.774 176.600 -0.020 0.000 0.982 261 E CA 1.234 57.627 56.400 -0.013 0.000 0.803 261 E CB -0.442 29.250 29.700 -0.013 0.000 0.755 261 E HN 0.554 nan 8.360 nan 0.000 0.453 262 A N 0.605 123.399 122.820 -0.043 0.000 1.929 262 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 262 A C 2.117 179.671 177.584 -0.051 0.000 1.176 262 A CA 0.847 52.853 52.037 -0.052 0.000 0.628 262 A CB -0.334 18.616 19.000 -0.083 0.000 0.816 262 A HN 0.225 nan 8.150 nan 0.000 0.444 263 I N -0.042 120.491 120.570 -0.063 0.000 2.439 263 I HA -0.032 4.138 4.170 -0.001 0.000 0.251 263 I C 2.520 178.645 176.117 0.014 0.000 1.139 263 I CA 0.693 61.967 61.300 -0.043 0.000 1.438 263 I CB -0.808 37.156 38.000 -0.060 0.000 1.085 263 I HN 0.283 nan 8.210 nan 0.000 0.427 264 A N 0.226 123.056 122.820 0.018 0.000 1.940 264 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 264 A C 2.463 180.069 177.584 0.038 0.000 1.176 264 A CA 2.022 54.082 52.037 0.039 0.000 0.631 264 A CB -0.672 18.351 19.000 0.037 0.000 0.814 264 A HN 0.459 nan 8.150 nan 0.000 0.446 265 K N -0.809 119.604 120.400 0.022 0.000 2.026 265 K HA -0.261 4.058 4.320 -0.001 0.000 0.208 265 K C 2.325 178.945 176.600 0.032 0.000 1.048 265 K CA 1.864 58.165 56.287 0.023 0.000 0.929 265 K CB -0.179 32.327 32.500 0.009 0.000 0.713 265 K HN 0.476 nan 8.250 nan 0.000 0.439 266 Q N 0.915 120.733 119.800 0.030 0.000 2.050 266 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 266 Q C 1.668 177.709 176.000 0.068 0.000 0.980 266 Q CA 2.033 57.864 55.803 0.046 0.000 0.840 266 Q CB -0.091 28.675 28.738 0.046 0.000 0.898 266 Q HN 0.341 nan 8.270 nan 0.000 0.424 267 N N 0.210 118.955 118.700 0.075 0.000 2.142 267 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 267 N C 1.477 177.043 175.510 0.094 0.000 1.023 267 N CA 1.476 54.582 53.050 0.094 0.000 0.852 267 N CB -0.155 38.395 38.487 0.105 0.000 0.998 267 N HN 0.447 nan 8.380 nan 0.000 0.424 268 E N 0.853 121.101 120.200 0.081 0.000 2.077 268 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 268 E C 1.701 178.350 176.600 0.081 0.000 0.989 268 E CA 0.923 57.373 56.400 0.082 0.000 0.800 268 E CB -0.044 29.692 29.700 0.060 0.000 0.746 268 E HN 0.478 nan 8.360 nan 0.000 0.452 269 E N 0.920 121.160 120.200 0.066 0.000 2.051 269 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 269 E C 1.994 178.635 176.600 0.068 0.000 0.991 269 E CA 1.180 57.617 56.400 0.061 0.000 0.799 269 E CB 0.045 29.775 29.700 0.049 0.000 0.748 269 E HN 0.189 nan 8.360 nan 0.000 0.449 270 K N 0.693 121.137 120.400 0.074 0.000 2.057 270 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 270 K C 2.305 178.944 176.600 0.066 0.000 1.049 270 K CA 1.177 57.509 56.287 0.074 0.000 0.931 270 K CB -0.235 32.318 32.500 0.087 0.000 0.714 270 K HN 0.036 nan 8.250 nan 0.000 0.440 271 A N 2.430 125.303 122.820 0.088 0.000 1.908 271 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 271 A C 2.180 179.853 177.584 0.148 0.000 1.181 271 A CA 1.775 53.875 52.037 0.105 0.000 0.627 271 A CB -0.468 18.665 19.000 0.221 0.000 0.818 271 A HN 0.294 nan 8.150 nan 0.000 0.445 272 K N -0.411 120.079 120.400 0.150 0.000 2.097 272 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 272 K C 1.771 178.419 176.600 0.080 0.000 1.049 272 K CA 1.469 57.839 56.287 0.140 0.000 0.933 272 K CB -0.317 32.238 32.500 0.090 0.000 0.717 272 K HN 0.537 nan 8.250 nan 0.000 0.442 273 I N 0.851 121.446 120.570 0.041 0.000 2.226 273 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 273 I C 2.083 178.171 176.117 -0.047 0.000 1.100 273 I CA 1.256 62.559 61.300 0.006 0.000 1.374 273 I CB -0.153 37.854 38.000 0.012 0.000 1.057 273 I HN 0.182 nan 8.210 nan 0.000 0.413 274 I N -0.848 119.661 120.570 -0.102 0.000 2.277 274 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 274 I C 2.344 178.310 176.117 -0.252 0.000 1.094 274 I CA 1.459 62.611 61.300 -0.246 0.000 1.393 274 I CB -0.525 37.265 38.000 -0.351 0.000 1.078 274 I HN 0.120 nan 8.210 nan 0.000 0.417 275 Y N 1.277 121.529 120.300 -0.079 0.000 2.224 275 Y HA -0.260 4.289 4.550 -0.001 0.000 0.289 275 Y C 2.364 178.226 175.900 -0.064 0.000 1.146 275 Y CA 1.042 59.100 58.100 -0.070 0.000 1.182 275 Y CB -0.270 38.175 38.460 -0.027 0.000 0.983 275 Y HN 0.186 nan 8.280 nan 0.000 0.524 276 D N -0.746 119.712 120.400 0.096 0.000 2.144 276 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 276 D C 2.083 178.387 176.300 0.006 0.000 0.984 276 D CA 1.766 55.794 54.000 0.045 0.000 0.834 276 D CB -0.537 40.282 40.800 0.032 0.000 0.955 276 D HN 0.276 nan 8.370 nan 0.000 0.465 277 T N 0.930 115.457 114.554 -0.046 0.000 2.746 277 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 277 T C 2.226 176.890 174.700 -0.060 0.000 1.039 277 T CA 0.613 62.664 62.100 -0.080 0.000 1.142 277 T CB -0.198 68.562 68.868 -0.180 0.000 0.866 277 T HN 0.172 nan 8.240 nan 0.000 0.444 278 I N 1.269 121.773 120.570 -0.110 0.000 2.179 278 I HA -0.173 3.996 4.170 -0.001 0.000 0.242 278 I C 2.168 178.323 176.117 0.064 0.000 1.088 278 I CA 1.266 62.546 61.300 -0.034 0.000 1.357 278 I CB -0.305 37.652 38.000 -0.072 0.000 1.051 278 I HN 0.124 nan 8.210 nan 0.000 0.409 279 D N 0.326 120.759 120.400 0.054 0.000 2.269 279 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 279 D C 1.784 178.110 176.300 0.043 0.000 0.963 279 D CA 0.826 54.859 54.000 0.054 0.000 0.864 279 D CB -0.106 40.723 40.800 0.048 0.000 0.936 279 D HN 0.303 nan 8.370 nan 0.000 0.505 280 E N 0.051 120.275 120.200 0.039 0.000 2.479 280 E HA 0.014 4.363 4.350 -0.001 0.000 0.193 280 E C 1.360 177.985 176.600 0.042 0.000 1.049 280 E CA 0.053 56.471 56.400 0.031 0.000 0.870 280 E CB 0.240 29.951 29.700 0.018 0.000 0.944 280 E HN 0.189 nan 8.360 nan 0.000 0.492 281 S N 0.693 116.440 115.700 0.079 0.000 2.650 281 S HA -0.054 4.416 4.470 -0.001 0.000 0.219 281 S C 0.850 175.496 174.600 0.077 0.000 0.960 281 S CA 0.023 58.283 58.200 0.101 0.000 0.925 281 S CB -0.309 63.041 63.200 0.251 0.000 0.775 281 S HN 0.122 nan 8.310 nan 0.000 0.525 282 N N 1.156 119.889 118.700 0.055 0.000 2.716 282 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 282 N C 0.827 176.369 175.510 0.054 0.000 1.033 282 N CA 1.214 54.290 53.050 0.043 0.000 0.727 282 N CB -1.662 36.842 38.487 0.028 0.000 0.950 282 N HN 1.160 nan 8.380 nan 0.000 0.541 283 G N -1.506 107.331 108.800 0.060 0.000 2.179 283 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.260 283 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.260 283 G C 0.699 175.604 174.900 0.008 0.000 0.977 283 G CA 0.482 45.605 45.100 0.038 0.000 0.641 283 G HN 0.524 nan 8.290 nan 0.000 0.533 284 F N 0.585 120.445 119.950 -0.150 0.000 2.171 284 F HA 0.280 4.806 4.527 -0.002 0.000 0.300 284 F C 1.153 176.660 175.800 -0.488 0.000 1.090 284 F CA 1.187 58.988 58.000 -0.332 0.000 1.293 284 F CB 0.070 38.805 39.000 -0.441 0.000 1.013 284 F HN 0.258 nan 8.300 nan 0.000 0.486 285 Y N -0.548 119.814 120.300 0.104 0.000 2.377 285 Y HA 0.541 5.090 4.550 -0.001 0.000 0.339 285 Y C -0.605 175.308 175.900 0.021 0.000 1.011 285 Y CA -1.340 56.763 58.100 0.006 0.000 1.093 285 Y CB 1.587 39.966 38.460 -0.134 0.000 1.201 285 Y HN -0.475 nan 8.280 nan 0.000 0.455 286 V N 2.757 122.799 119.914 0.214 0.000 2.443 286 V HA 0.522 4.641 4.120 -0.001 0.000 0.293 286 V C 0.311 176.543 176.094 0.230 0.000 1.021 286 V CA -0.985 61.412 62.300 0.162 0.000 0.848 286 V CB 1.448 33.330 31.823 0.100 0.000 0.998 286 V HN 0.984 nan 8.190 nan 0.000 0.424 287 G N 1.045 109.973 108.800 0.213 0.000 2.442 287 G HA2 0.248 4.207 3.960 -0.001 0.000 0.249 287 G HA3 0.248 4.207 3.960 -0.001 0.000 0.249 287 G C 0.534 175.578 174.900 0.240 0.000 1.263 287 G CA 0.063 45.328 45.100 0.274 0.000 0.846 287 G HN 0.956 nan 8.290 nan 0.000 0.555 288 H N 2.072 121.258 119.070 0.194 0.000 2.357 288 H HA 0.192 4.748 4.556 -0.001 0.000 0.301 288 H C 1.889 177.311 175.328 0.156 0.000 1.082 288 H CA 1.387 57.535 56.048 0.167 0.000 1.342 288 H CB 0.004 29.879 29.762 0.188 0.000 1.389 288 H HN 0.619 nan 8.280 nan 0.000 0.511 289 A N 0.933 123.856 122.820 0.172 0.000 2.407 289 A HA 0.131 4.450 4.320 -0.001 0.000 0.248 289 A C 0.023 177.599 177.584 -0.012 0.000 1.082 289 A CA -0.407 51.674 52.037 0.073 0.000 0.785 289 A CB 0.147 19.244 19.000 0.161 0.000 1.020 289 A HN 0.655 nan 8.150 nan 0.000 0.489 290 E N 0.870 121.040 120.200 -0.051 0.000 2.398 290 E HA 0.031 4.381 4.350 -0.001 0.000 0.263 290 E C 0.498 177.056 176.600 -0.071 0.000 1.046 290 E CA -0.159 56.206 56.400 -0.060 0.000 0.908 290 E CB 0.715 30.377 29.700 -0.064 0.000 0.963 290 E HN 0.641 nan 8.360 nan 0.000 0.431 291 K N 1.452 121.800 120.400 -0.087 0.000 2.063 291 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 291 K C 1.868 178.388 176.600 -0.134 0.000 1.048 291 K CA 1.324 57.533 56.287 -0.131 0.000 0.928 291 K CB -0.198 32.236 32.500 -0.111 0.000 0.713 291 K HN 0.664 nan 8.250 nan 0.000 0.442 292 G N -0.340 108.398 108.800 -0.103 0.000 2.679 292 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.212 292 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.212 292 G C 1.001 175.844 174.900 -0.096 0.000 1.137 292 G CA 0.439 45.478 45.100 -0.102 0.000 0.787 292 G HN 0.143 nan 8.290 nan 0.000 0.534 293 S N -0.605 115.047 115.700 -0.080 0.000 2.701 293 S HA 0.251 4.720 4.470 -0.001 0.000 0.242 293 S C 0.804 175.401 174.600 -0.005 0.000 1.025 293 S CA -0.676 57.497 58.200 -0.045 0.000 1.016 293 S CB 0.610 63.795 63.200 -0.025 0.000 0.977 293 S HN 0.316 nan 8.310 nan 0.000 0.546 294 R N 2.493 122.952 120.500 -0.068 0.000 2.502 294 R HA 0.116 4.456 4.340 -0.001 0.000 0.292 294 R C 0.456 176.801 176.300 0.076 0.000 0.998 294 R CA 0.165 56.229 56.100 -0.060 0.000 1.056 294 R CB 0.313 30.311 30.300 -0.503 0.000 0.939 294 R HN 0.169 nan 8.270 nan 0.000 0.411 295 S N 2.613 118.448 115.700 0.224 0.000 2.576 295 S HA 0.101 4.570 4.470 -0.001 0.000 0.276 295 S C 1.208 175.978 174.600 0.284 0.000 1.339 295 S CA -0.619 57.721 58.200 0.233 0.000 1.039 295 S CB 0.607 63.949 63.200 0.237 0.000 0.902 295 S HN 0.575 nan 8.310 nan 0.000 0.516 296 L N 3.786 125.137 121.223 0.214 0.000 2.567 296 L HA 0.128 4.467 4.340 -0.001 0.000 0.225 296 L C 1.781 178.738 176.870 0.146 0.000 1.119 296 L CA 0.156 55.118 54.840 0.204 0.000 0.871 296 L CB -0.175 41.980 42.059 0.159 0.000 1.036 296 L HN 0.661 nan 8.230 nan 0.000 0.459 297 M N -0.993 118.685 119.600 0.131 0.000 2.615 297 M HA 0.163 4.642 4.480 -0.001 0.000 0.262 297 M C -0.232 176.003 176.300 -0.108 0.000 1.198 297 M CA 0.689 56.010 55.300 0.034 0.000 1.165 297 M CB -0.136 32.562 32.600 0.163 0.000 1.310 297 M HN 0.119 nan 8.290 nan 0.000 0.494 298 N N 0.126 118.837 118.700 0.019 0.000 2.519 298 N HA 0.362 5.101 4.740 -0.001 0.000 0.286 298 N C -1.258 174.304 175.510 0.087 0.000 1.079 298 N CA -0.200 52.857 53.050 0.012 0.000 0.878 298 N CB 2.759 41.289 38.487 0.071 0.000 1.375 298 N HN -0.220 nan 8.380 nan 0.000 0.514 299 V N 1.817 121.752 119.914 0.036 0.000 2.348 299 V HA 0.426 4.545 4.120 -0.001 0.000 0.270 299 V C 0.197 176.388 176.094 0.162 0.000 1.037 299 V CA -0.518 61.803 62.300 0.034 0.000 0.872 299 V CB 0.571 32.254 31.823 -0.233 0.000 1.002 299 V HN 0.766 nan 8.190 nan 0.000 0.464 300 T N 3.248 117.937 114.554 0.225 0.000 2.829 300 T HA 0.856 5.205 4.350 -0.001 0.000 0.282 300 T C -0.714 174.178 174.700 0.320 0.000 0.990 300 T CA -0.517 61.688 62.100 0.175 0.000 1.028 300 T CB 1.318 70.260 68.868 0.123 0.000 0.951 300 T HN 0.586 nan 8.240 nan 0.000 0.460 301 F N -0.532 119.437 119.950 0.031 0.000 2.713 301 F HA 0.703 5.229 4.527 -0.002 0.000 0.311 301 F C -1.391 174.420 175.800 0.018 0.000 1.141 301 F CA -1.292 56.733 58.000 0.040 0.000 0.939 301 F CB 1.365 40.361 39.000 -0.007 0.000 1.325 301 F HN 0.478 nan 8.300 nan 0.000 0.453 302 N N 1.036 119.848 118.700 0.187 0.000 2.265 302 N HA 0.619 5.358 4.740 -0.001 0.000 0.300 302 N C -1.364 174.219 175.510 0.121 0.000 1.148 302 N CA -0.450 52.637 53.050 0.062 0.000 0.772 302 N CB 2.698 41.206 38.487 0.035 0.000 1.434 302 N HN 0.451 nan 8.380 nan 0.000 0.481 303 L N 1.167 122.385 121.223 -0.008 0.000 2.567 303 L HA 0.397 4.736 4.340 -0.001 0.000 0.238 303 L C 2.136 178.882 176.870 -0.205 0.000 1.168 303 L CA -0.084 54.637 54.840 -0.199 0.000 0.817 303 L CB 0.291 42.187 42.059 -0.272 0.000 1.409 303 L HN 0.412 nan 8.230 nan 0.000 0.502 304 R N -0.339 119.969 120.500 -0.320 0.000 2.235 304 R HA -0.013 4.327 4.340 -0.001 0.000 0.213 304 R C -0.525 175.708 176.300 -0.113 0.000 1.059 304 R CA 0.732 56.716 56.100 -0.194 0.000 0.997 304 R CB -0.302 29.867 30.300 -0.219 0.000 0.884 304 R HN 0.831 nan 8.270 nan 0.000 0.462 305 N N -2.404 116.236 118.700 -0.100 0.000 2.934 305 N HA -0.022 4.717 4.740 -0.001 0.000 0.253 305 N C -0.099 175.393 175.510 -0.031 0.000 1.466 305 N CA -0.725 52.295 53.050 -0.050 0.000 0.858 305 N CB 0.663 39.128 38.487 -0.036 0.000 1.459 305 N HN -0.312 nan 8.380 nan 0.000 0.532 306 E N 0.043 120.234 120.200 -0.014 0.000 2.150 306 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 306 E C 1.334 177.942 176.600 0.013 0.000 0.985 306 E CA 1.655 58.052 56.400 -0.005 0.000 0.814 306 E CB -0.035 29.662 29.700 -0.004 0.000 0.752 306 E HN 0.734 nan 8.360 nan 0.000 0.466 307 E N 0.184 120.395 120.200 0.019 0.000 2.058 307 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 307 E C 1.984 178.632 176.600 0.080 0.000 0.997 307 E CA 1.669 58.095 56.400 0.043 0.000 0.801 307 E CB -0.431 29.292 29.700 0.038 0.000 0.746 307 E HN 0.408 nan 8.360 nan 0.000 0.450 308 L N 0.583 121.850 121.223 0.074 0.000 2.093 308 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 308 L C 2.353 179.312 176.870 0.149 0.000 1.085 308 L CA 0.907 55.840 54.840 0.155 0.000 0.755 308 L CB -0.531 41.556 42.059 0.045 0.000 0.904 308 L HN 0.236 nan 8.230 nan 0.000 0.435 309 N N 0.069 118.804 118.700 0.059 0.000 2.061 309 N HA -0.237 4.502 4.740 -0.001 0.000 0.193 309 N C 1.875 177.429 175.510 0.075 0.000 1.030 309 N CA 1.489 54.570 53.050 0.051 0.000 0.856 309 N CB -0.202 38.284 38.487 -0.001 0.000 1.023 309 N HN 0.422 nan 8.380 nan 0.000 0.424 310 Q N 0.211 120.045 119.800 0.057 0.000 2.079 310 Q HA -0.088 4.251 4.340 -0.001 0.000 0.200 310 Q C 2.046 178.077 176.000 0.053 0.000 0.974 310 Q CA 1.015 56.843 55.803 0.040 0.000 0.840 310 Q CB -0.095 28.663 28.738 0.034 0.000 0.898 310 Q HN 0.558 nan 8.270 nan 0.000 0.430 311 Q N -0.166 119.707 119.800 0.121 0.000 2.119 311 Q HA -0.166 4.174 4.340 -0.001 0.000 0.201 311 Q C 1.854 177.877 176.000 0.037 0.000 0.972 311 Q CA 1.185 57.095 55.803 0.178 0.000 0.847 311 Q CB -0.284 28.681 28.738 0.379 0.000 0.903 311 Q HN 0.289 nan 8.270 nan 0.000 0.433 312 F N 1.758 121.510 119.950 -0.329 0.000 2.075 312 F HA -0.176 4.350 4.527 -0.001 0.000 0.297 312 F C 1.813 177.387 175.800 -0.376 0.000 1.113 312 F CA 1.340 58.849 58.000 -0.818 0.000 1.218 312 F CB -0.236 38.357 39.000 -0.678 0.000 0.984 312 F HN -0.066 nan 8.300 nan 0.000 0.472 313 L N -0.091 120.974 121.223 -0.263 0.000 2.131 313 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 313 L C 2.731 179.465 176.870 -0.228 0.000 1.092 313 L CA 1.098 55.763 54.840 -0.293 0.000 0.759 313 L CB -1.107 40.892 42.059 -0.099 0.000 0.903 313 L HN 0.303 nan 8.230 nan 0.000 0.435 314 A N 0.225 122.964 122.820 -0.135 0.000 1.929 314 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 314 A C 2.305 179.845 177.584 -0.074 0.000 1.176 314 A CA 1.783 53.781 52.037 -0.065 0.000 0.628 314 A CB -0.312 18.685 19.000 -0.006 0.000 0.816 314 A HN 0.274 nan 8.150 nan 0.000 0.444 315 K N 0.350 120.678 120.400 -0.121 0.000 2.057 315 K HA 0.028 4.347 4.320 -0.001 0.000 0.206 315 K C 1.961 178.481 176.600 -0.134 0.000 1.050 315 K CA 1.621 57.861 56.287 -0.077 0.000 0.935 315 K CB -0.500 31.989 32.500 -0.019 0.000 0.715 315 K HN 0.281 nan 8.250 nan 0.000 0.439 316 A N 1.576 124.175 122.820 -0.367 0.000 1.883 316 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 316 A C 2.166 179.812 177.584 0.102 0.000 1.186 316 A CA 2.040 53.907 52.037 -0.284 0.000 0.624 316 A CB -0.752 17.876 19.000 -0.621 0.000 0.822 316 A HN 0.464 nan 8.150 nan 0.000 0.444 317 K N 0.178 120.583 120.400 0.009 0.000 2.063 317 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 317 K C 2.039 178.691 176.600 0.088 0.000 1.048 317 K CA 1.844 58.176 56.287 0.074 0.000 0.928 317 K CB -0.275 32.238 32.500 0.022 0.000 0.713 317 K HN 0.670 nan 8.250 nan 0.000 0.442 318 E N 0.092 120.331 120.200 0.065 0.000 2.204 318 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 318 E C 1.269 177.936 176.600 0.112 0.000 0.990 318 E CA 0.950 57.393 56.400 0.072 0.000 0.821 318 E CB 0.121 29.856 29.700 0.058 0.000 0.750 318 E HN 0.346 nan 8.360 nan 0.000 0.477 319 Q N -0.500 119.416 119.800 0.192 0.000 2.320 319 Q HA 0.103 4.442 4.340 -0.001 0.000 0.201 319 Q C 0.836 176.992 176.000 0.261 0.000 0.910 319 Q CA 0.737 56.703 55.803 0.271 0.000 0.946 319 Q CB 1.173 30.158 28.738 0.411 0.000 1.062 319 Q HN 0.556 nan 8.270 nan 0.000 0.503 320 G N 0.433 109.336 108.800 0.172 0.000 2.179 320 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 320 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 320 G C -0.199 174.704 174.900 0.006 0.000 0.990 320 G CA -0.518 44.577 45.100 -0.008 0.000 0.646 320 G HN 0.248 nan 8.290 nan 0.000 0.517 321 F N 0.817 120.918 119.950 0.251 0.000 2.427 321 F HA 0.578 5.105 4.527 -0.001 0.000 0.352 321 F C 0.744 176.645 175.800 0.168 0.000 1.100 321 F CA -0.528 57.650 58.000 0.295 0.000 1.191 321 F CB 1.693 40.799 39.000 0.177 0.000 1.128 321 F HN -0.029 nan 8.300 nan 0.000 0.533 322 V N 2.184 122.305 119.914 0.345 0.000 2.495 322 V HA 0.654 4.773 4.120 -0.001 0.000 0.298 322 V C 0.484 176.731 176.094 0.255 0.000 1.031 322 V CA -0.405 62.024 62.300 0.214 0.000 0.871 322 V CB 1.068 32.961 31.823 0.118 0.000 0.988 322 V HN 0.980 nan 8.190 nan 0.000 0.432 323 G N 3.542 112.444 108.800 0.171 0.000 2.141 323 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.242 323 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.242 323 G C 0.494 175.471 174.900 0.127 0.000 0.982 323 G CA 0.354 45.546 45.100 0.153 0.000 0.662 323 G HN 0.637 nan 8.290 nan 0.000 0.527 324 L N -0.238 121.036 121.223 0.086 0.000 2.395 324 L HA 0.129 4.468 4.340 -0.001 0.000 0.218 324 L C 1.320 178.154 176.870 -0.060 0.000 1.130 324 L CA 0.114 54.948 54.840 -0.009 0.000 0.826 324 L CB -0.293 41.720 42.059 -0.077 0.000 0.941 324 L HN 0.207 nan 8.230 nan 0.000 0.451 325 N N 0.835 119.512 118.700 -0.038 0.000 2.412 325 N HA 0.122 4.861 4.740 -0.001 0.000 0.258 325 N C 0.608 176.078 175.510 -0.067 0.000 1.236 325 N CA 0.388 53.401 53.050 -0.062 0.000 0.882 325 N CB 0.605 39.065 38.487 -0.045 0.000 1.066 325 N HN 0.105 nan 8.380 nan 0.000 0.465 326 G N 0.766 109.503 108.800 -0.105 0.000 2.690 326 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.239 326 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.239 326 G C -0.138 174.739 174.900 -0.040 0.000 1.233 326 G CA -0.307 44.740 45.100 -0.088 0.000 0.847 326 G HN 0.663 nan 8.290 nan 0.000 0.588 327 H N 0.817 119.827 119.070 -0.101 0.000 3.016 327 H HA -0.045 4.510 4.556 -0.002 0.000 0.345 327 H C 1.974 177.244 175.328 -0.097 0.000 1.066 327 H CA 0.258 56.256 56.048 -0.084 0.000 1.390 327 H CB 0.759 30.449 29.762 -0.119 0.000 1.344 327 H HN 0.639 nan 8.280 nan 0.000 0.605 328 R N 2.632 122.776 120.500 -0.593 0.000 2.127 328 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 328 R C 1.590 177.825 176.300 -0.108 0.000 1.134 328 R CA 1.735 57.655 56.100 -0.301 0.000 0.975 328 R CB -0.821 29.284 30.300 -0.325 0.000 0.865 328 R HN 0.592 nan 8.270 nan 0.000 0.447 329 S N 0.295 116.038 115.700 0.071 0.000 2.481 329 S HA -0.050 4.419 4.470 -0.001 0.000 0.231 329 S C 1.875 176.495 174.600 0.033 0.000 0.996 329 S CA 0.791 59.059 58.200 0.112 0.000 0.942 329 S CB -0.061 63.251 63.200 0.187 0.000 0.768 329 S HN 0.373 nan 8.310 nan 0.000 0.520 330 V N -3.741 116.165 119.914 -0.013 0.000 3.426 330 V HA 0.657 4.777 4.120 -0.001 0.000 0.279 330 V C 1.147 177.195 176.094 -0.076 0.000 1.544 330 V CA -0.018 62.233 62.300 -0.081 0.000 1.017 330 V CB -0.689 30.988 31.823 -0.243 0.000 0.821 330 V HN 0.834 nan 8.190 nan 0.000 0.432 331 G N 0.482 109.239 108.800 -0.072 0.000 2.645 331 G HA2 0.288 4.247 3.960 -0.001 0.000 0.239 331 G HA3 0.288 4.247 3.960 -0.001 0.000 0.239 331 G C 0.916 175.754 174.900 -0.103 0.000 1.331 331 G CA 0.143 45.198 45.100 -0.074 0.000 0.890 331 G HN 2.368 nan 8.290 nan 0.000 0.572 332 G N -2.017 106.722 108.800 -0.102 0.000 2.575 332 G HA2 0.103 4.062 3.960 -0.001 0.000 0.267 332 G HA3 0.103 4.062 3.960 -0.001 0.000 0.267 332 G C 0.511 175.268 174.900 -0.238 0.000 1.264 332 G CA 0.993 45.998 45.100 -0.157 0.000 0.935 332 G HN 2.306 nan 8.290 nan 0.000 0.568 333 C N -0.701 118.334 119.300 -0.441 0.000 2.667 333 C HA 0.947 5.406 4.460 -0.001 0.000 0.323 333 C C 0.426 175.097 174.990 -0.531 0.000 1.214 333 C CA -0.482 58.171 59.018 -0.609 0.000 1.721 333 C CB 1.811 28.792 27.740 -1.264 0.000 2.275 333 C HN 1.021 nan 8.230 nan 0.000 0.491 334 R N 0.993 121.301 120.500 -0.320 0.000 2.549 334 R HA 0.566 4.905 4.340 -0.001 0.000 0.291 334 R C -1.175 175.091 176.300 -0.057 0.000 1.164 334 R CA -0.070 55.951 56.100 -0.132 0.000 0.973 334 R CB 0.873 31.144 30.300 -0.049 0.000 1.210 334 R HN 0.949 nan 8.270 nan 0.000 0.422 335 A N 3.245 126.059 122.820 -0.011 0.000 2.316 335 A HA 0.401 4.720 4.320 -0.001 0.000 0.311 335 A C -0.472 177.155 177.584 0.072 0.000 1.339 335 A CA -0.346 51.662 52.037 -0.049 0.000 0.960 335 A CB 0.806 19.696 19.000 -0.184 0.000 1.152 335 A HN 0.644 nan 8.150 nan 0.000 0.547 336 S N 1.933 117.721 115.700 0.147 0.000 2.489 336 S HA 0.453 4.922 4.470 -0.001 0.000 0.277 336 S C 0.467 175.040 174.600 -0.046 0.000 1.230 336 S CA -0.300 57.835 58.200 -0.109 0.000 1.053 336 S CB 0.242 63.326 63.200 -0.194 0.000 0.955 336 S HN 0.751 nan 8.310 nan 0.000 0.488 337 I N -0.066 120.374 120.570 -0.217 0.000 2.979 337 I HA 0.398 4.567 4.170 -0.001 0.000 0.337 337 I C -0.644 175.446 176.117 -0.046 0.000 1.453 337 I CA -0.860 60.421 61.300 -0.032 0.000 0.891 337 I CB -0.305 37.745 38.000 0.083 0.000 1.887 337 I HN 0.425 nan 8.210 nan 0.000 0.546 338 Y N 0.859 121.220 120.300 0.102 0.000 2.379 338 Y HA 0.000 4.549 4.550 -0.001 0.000 0.354 338 Y C 1.838 177.796 175.900 0.097 0.000 1.269 338 Y CA 0.036 58.189 58.100 0.088 0.000 1.532 338 Y CB 0.074 38.570 38.460 0.061 0.000 1.371 338 Y HN 0.258 nan 8.280 nan 0.000 0.666 339 N N 0.690 119.576 118.700 0.309 0.000 2.089 339 N HA -0.267 4.472 4.740 -0.001 0.000 0.198 339 N C 1.534 177.243 175.510 0.333 0.000 1.017 339 N CA 1.913 55.144 53.050 0.302 0.000 0.880 339 N CB -0.655 38.047 38.487 0.358 0.000 1.042 339 N HN 0.716 nan 8.380 nan 0.000 0.446 340 A N 0.251 123.184 122.820 0.189 0.000 2.218 340 A HA 0.173 4.492 4.320 -0.001 0.000 0.209 340 A C 0.572 178.149 177.584 -0.012 0.000 1.168 340 A CA -0.151 51.874 52.037 -0.019 0.000 0.804 340 A CB 0.131 18.948 19.000 -0.306 0.000 0.834 340 A HN 0.036 nan 8.150 nan 0.000 0.482 341 V N 3.457 123.393 119.914 0.036 0.000 2.529 341 V HA 0.134 4.253 4.120 -0.001 0.000 0.292 341 V C -1.928 174.160 176.094 -0.010 0.000 1.028 341 V CA -1.199 61.072 62.300 -0.050 0.000 1.074 341 V CB 0.613 32.377 31.823 -0.097 0.000 0.958 341 V HN 0.356 nan 8.190 nan 0.000 0.481 342 P HA 0.204 nan 4.420 nan 0.000 0.277 342 P C 0.964 178.290 177.300 0.043 0.000 1.240 342 P CA -0.320 62.798 63.100 0.031 0.000 0.798 342 P CB 1.449 33.163 31.700 0.022 0.000 0.979 343 I N 1.500 122.112 120.570 0.068 0.000 2.454 343 I HA -0.237 3.932 4.170 -0.001 0.000 0.254 343 I C 1.469 177.630 176.117 0.074 0.000 1.156 343 I CA 1.742 63.085 61.300 0.072 0.000 1.433 343 I CB -0.208 37.833 38.000 0.068 0.000 1.082 343 I HN 0.301 nan 8.210 nan 0.000 0.432 344 D N 1.011 121.456 120.400 0.075 0.000 2.269 344 D HA -0.130 4.509 4.640 -0.001 0.000 0.208 344 D C 1.959 178.316 176.300 0.094 0.000 0.963 344 D CA 1.110 55.160 54.000 0.083 0.000 0.864 344 D CB -0.428 40.427 40.800 0.093 0.000 0.936 344 D HN 0.377 nan 8.370 nan 0.000 0.505 345 A N 0.308 123.193 122.820 0.107 0.000 1.930 345 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 345 A C 2.413 180.141 177.584 0.241 0.000 1.175 345 A CA 1.228 53.338 52.037 0.121 0.000 0.627 345 A CB -0.969 18.003 19.000 -0.048 0.000 0.815 345 A HN 0.437 nan 8.150 nan 0.000 0.443 346 C N -0.675 118.757 119.300 0.220 0.000 2.446 346 C HA -0.023 4.437 4.460 -0.001 0.000 0.277 346 C C 2.544 177.601 174.990 0.112 0.000 1.275 346 C CA 0.809 59.972 59.018 0.243 0.000 1.727 346 C CB -1.298 26.536 27.740 0.157 0.000 2.010 346 C HN 0.627 nan 8.230 nan 0.000 0.486 347 I N 1.610 122.222 120.570 0.070 0.000 2.226 347 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 347 I C 2.785 178.908 176.117 0.010 0.000 1.100 347 I CA 1.620 62.939 61.300 0.032 0.000 1.374 347 I CB -0.602 37.419 38.000 0.036 0.000 1.057 347 I HN 0.275 nan 8.210 nan 0.000 0.413 348 A N 0.778 123.580 122.820 -0.029 0.000 1.908 348 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 348 A C 2.265 179.874 177.584 0.042 0.000 1.181 348 A CA 1.699 53.667 52.037 -0.115 0.000 0.627 348 A CB -0.812 17.764 19.000 -0.707 0.000 0.818 348 A HN 0.404 nan 8.150 nan 0.000 0.445 349 L N 0.027 121.309 121.223 0.098 0.000 2.046 349 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 349 L C 2.435 179.208 176.870 -0.161 0.000 1.077 349 L CA 2.460 57.233 54.840 -0.112 0.000 0.747 349 L CB -0.654 41.317 42.059 -0.146 0.000 0.896 349 L HN 0.502 nan 8.230 nan 0.000 0.432 350 R N -0.565 119.879 120.500 -0.094 0.000 2.083 350 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 350 R C 2.209 178.476 176.300 -0.055 0.000 1.137 350 R CA 1.770 57.809 56.100 -0.102 0.000 0.951 350 R CB -0.366 29.896 30.300 -0.062 0.000 0.851 350 R HN 0.480 nan 8.270 nan 0.000 0.434 351 E N 0.473 120.663 120.200 -0.018 0.000 2.085 351 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 351 E C 2.029 178.649 176.600 0.033 0.000 0.994 351 E CA 1.359 57.768 56.400 0.016 0.000 0.801 351 E CB -0.146 29.576 29.700 0.036 0.000 0.743 351 E HN 0.277 nan 8.360 nan 0.000 0.453 352 L N 0.548 121.771 121.223 0.001 0.000 2.012 352 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 352 L C 2.324 179.281 176.870 0.145 0.000 1.073 352 L CA 1.677 56.521 54.840 0.006 0.000 0.748 352 L CB -0.302 41.583 42.059 -0.291 0.000 0.891 352 L HN 0.114 nan 8.230 nan 0.000 0.431 353 M N -1.245 118.400 119.600 0.075 0.000 2.175 353 M HA -0.187 4.292 4.480 -0.001 0.000 0.264 353 M C 2.169 178.613 176.300 0.240 0.000 1.063 353 M CA 1.760 57.145 55.300 0.141 0.000 1.119 353 M CB -0.274 32.121 32.600 -0.341 0.000 1.377 353 M HN 0.275 nan 8.290 nan 0.000 0.415 354 I N -0.272 120.359 120.570 0.102 0.000 2.286 354 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 354 I C 2.432 178.576 176.117 0.045 0.000 1.104 354 I CA 0.821 62.157 61.300 0.059 0.000 1.397 354 I CB -0.400 37.610 38.000 0.018 0.000 1.072 354 I HN 0.318 nan 8.210 nan 0.000 0.417 355 Q N 0.150 120.001 119.800 0.085 0.000 2.123 355 Q HA -0.171 4.169 4.340 -0.001 0.000 0.199 355 Q C 2.112 178.165 176.000 0.088 0.000 0.966 355 Q CA 1.506 57.349 55.803 0.067 0.000 0.845 355 Q CB -0.822 27.967 28.738 0.085 0.000 0.907 355 Q HN 0.439 nan 8.270 nan 0.000 0.439 356 F N 2.370 122.365 119.950 0.074 0.000 2.126 356 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 356 F C 2.389 178.142 175.800 -0.079 0.000 1.096 356 F CA 1.739 59.812 58.000 0.122 0.000 1.255 356 F CB -0.013 39.216 39.000 0.382 0.000 0.997 356 F HN 0.011 nan 8.300 nan 0.000 0.479 357 K N 0.351 120.639 120.400 -0.188 0.000 2.026 357 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 357 K C 1.984 178.198 176.600 -0.643 0.000 1.048 357 K CA 2.031 57.716 56.287 -1.003 0.000 0.929 357 K CB -0.333 31.644 32.500 -0.871 0.000 0.713 357 K HN 0.357 nan 8.250 nan 0.000 0.439 358 E N -0.089 119.918 120.200 -0.321 0.000 2.204 358 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 358 E C 1.140 177.619 176.600 -0.203 0.000 0.989 358 E CA 0.672 56.939 56.400 -0.222 0.000 0.824 358 E CB 0.122 29.749 29.700 -0.122 0.000 0.756 358 E HN 0.338 nan 8.360 nan 0.000 0.477 359 N N -0.088 118.475 118.700 -0.228 0.000 2.280 359 N HA 0.102 4.841 4.740 -0.001 0.000 0.192 359 N C -0.057 175.294 175.510 -0.265 0.000 1.109 359 N CA 0.113 53.046 53.050 -0.195 0.000 0.855 359 N CB 0.635 39.036 38.487 -0.143 0.000 0.974 359 N HN 0.023 nan 8.380 nan 0.000 0.482 360 A N 0.000 122.608 122.820 -0.353 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.872 52.037 -0.275 0.000 0.836 360 A CB 0.000 18.898 19.000 -0.171 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486