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 2bi3_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 31.790 31.823 -0.054 0.000 1.184 2 K N 1.758 122.115 120.400 -0.073 0.000 2.187 2 K HA 0.304 4.623 4.320 -0.001 0.000 0.247 2 K C 0.054 176.554 176.600 -0.167 0.000 1.019 2 K CA 0.511 56.745 56.287 -0.088 0.000 0.893 2 K CB 0.622 33.082 32.500 -0.066 0.000 1.025 2 K HN 1.130 nan 8.250 nan 0.000 0.500 3 Q N 0.054 119.721 119.800 -0.221 0.000 2.299 3 Q HA 0.400 4.740 4.340 -0.001 0.000 0.246 3 Q C -0.828 174.771 176.000 -0.668 0.000 0.935 3 Q CA -0.897 54.617 55.803 -0.482 0.000 0.887 3 Q CB 1.235 29.663 28.738 -0.518 0.000 1.223 3 Q HN 0.304 nan 8.270 nan 0.000 0.439 4 V N 3.005 122.418 119.914 -0.835 0.000 2.531 4 V HA 0.451 4.570 4.120 -0.001 0.000 0.301 4 V C -1.253 174.302 176.094 -0.899 0.000 1.034 4 V CA -0.669 61.218 62.300 -0.688 0.000 0.865 4 V CB 1.195 32.815 31.823 -0.340 0.000 0.995 4 V HN 0.682 nan 8.190 nan 0.000 0.424 5 F N 3.115 122.892 119.950 -0.288 0.000 2.427 5 F HA 0.481 5.008 4.527 -0.001 0.000 0.348 5 F C 0.373 176.088 175.800 -0.142 0.000 1.125 5 F CA -0.654 57.181 58.000 -0.276 0.000 0.989 5 F CB 1.391 40.157 39.000 -0.391 0.000 1.165 5 F HN 0.383 nan 8.300 nan 0.000 0.442 6 N N 3.708 122.335 118.700 -0.122 0.000 2.645 6 N HA 0.207 4.946 4.740 -0.001 0.000 0.233 6 N C -0.650 174.760 175.510 -0.168 0.000 1.058 6 N CA -0.294 52.708 53.050 -0.080 0.000 0.942 6 N CB -0.005 38.428 38.487 -0.092 0.000 1.210 6 N HN 0.493 nan 8.380 nan 0.000 0.512 7 F N 0.891 120.923 119.950 0.136 0.000 2.730 7 F HA 0.298 4.824 4.527 -0.001 0.000 0.295 7 F C 0.769 176.632 175.800 0.105 0.000 1.143 7 F CA -0.716 57.354 58.000 0.118 0.000 1.367 7 F CB -0.056 39.030 39.000 0.143 0.000 0.970 7 F HN 0.228 nan 8.300 nan 0.000 0.514 8 N N 0.791 119.620 118.700 0.214 0.000 2.454 8 N HA 0.050 4.789 4.740 -0.001 0.000 0.254 8 N C 1.043 176.713 175.510 0.267 0.000 1.228 8 N CA 0.407 53.576 53.050 0.198 0.000 0.900 8 N CB 1.253 39.822 38.487 0.136 0.000 1.089 8 N HN 0.263 nan 8.380 nan 0.000 0.449 9 A N 0.908 123.883 122.820 0.259 0.000 2.218 9 A HA 0.381 4.700 4.320 -0.001 0.000 0.209 9 A C 0.759 178.554 177.584 0.352 0.000 1.168 9 A CA 0.745 52.996 52.037 0.357 0.000 0.804 9 A CB -0.184 18.979 19.000 0.272 0.000 0.834 9 A HN 0.721 nan 8.150 nan 0.000 0.482 10 G N 0.224 109.145 108.800 0.203 0.000 1.956 10 G HA2 0.378 4.338 3.960 -0.001 0.000 0.189 10 G HA3 0.378 4.338 3.960 -0.001 0.000 0.189 10 G C -3.038 171.898 174.900 0.060 0.000 1.568 10 G CA -0.789 44.358 45.100 0.079 0.000 1.002 10 G HN 0.090 nan 8.290 nan 0.000 0.653 11 P HA 0.520 nan 4.420 nan 0.000 0.271 11 P C 0.426 177.742 177.300 0.026 0.000 1.238 11 P CA 0.078 63.172 63.100 -0.011 0.000 0.794 11 P CB 0.836 32.529 31.700 -0.012 0.000 0.959 12 S N -1.459 114.240 115.700 -0.002 0.000 2.776 12 S HA 0.752 5.221 4.470 -0.001 0.000 0.292 12 S C -0.812 173.791 174.600 0.005 0.000 1.187 12 S CA -0.815 57.420 58.200 0.058 0.000 0.834 12 S CB 0.702 63.989 63.200 0.146 0.000 1.199 12 S HN 0.529 nan 8.310 nan 0.000 0.514 13 A N 0.290 123.120 122.820 0.017 0.000 2.531 13 A HA 0.517 4.836 4.320 -0.001 0.000 0.236 13 A C -0.555 176.964 177.584 -0.107 0.000 1.062 13 A CA 0.132 52.136 52.037 -0.056 0.000 0.760 13 A CB -0.719 18.236 19.000 -0.075 0.000 0.995 13 A HN 0.645 nan 8.150 nan 0.000 0.501 14 L N 3.069 124.198 121.223 -0.158 0.000 2.334 14 L HA 0.557 4.896 4.340 -0.001 0.000 0.270 14 L C -1.977 174.671 176.870 -0.370 0.000 1.018 14 L CA -1.829 52.866 54.840 -0.241 0.000 0.811 14 L CB 1.278 43.219 42.059 -0.197 0.000 1.271 14 L HN 0.480 nan 8.230 nan 0.000 0.443 15 P HA 0.127 nan 4.420 nan 0.000 0.276 15 P C 0.093 177.090 177.300 -0.506 0.000 1.243 15 P CA -0.418 62.155 63.100 -0.877 0.000 0.768 15 P CB 0.758 31.269 31.700 -1.982 0.000 0.856 16 K N 4.353 124.556 120.400 -0.328 0.000 2.077 16 K HA -0.160 4.160 4.320 -0.001 0.000 0.213 16 K C -0.804 175.707 176.600 -0.148 0.000 1.051 16 K CA 2.132 58.308 56.287 -0.184 0.000 0.929 16 K CB -2.085 30.346 32.500 -0.115 0.000 0.715 16 K HN 0.426 nan 8.250 nan 0.000 0.451 17 P HA -0.097 nan 4.420 nan 0.000 0.218 17 P C 1.021 178.282 177.300 -0.066 0.000 1.148 17 P CA 1.615 64.685 63.100 -0.050 0.000 0.822 17 P CB -0.062 31.664 31.700 0.044 0.000 0.784 18 A N -0.768 121.962 122.820 -0.150 0.000 1.930 18 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 18 A C 2.189 179.714 177.584 -0.100 0.000 1.175 18 A CA 1.247 53.201 52.037 -0.138 0.000 0.627 18 A CB -1.542 17.335 19.000 -0.205 0.000 0.815 18 A HN 0.133 nan 8.150 nan 0.000 0.443 19 L N -1.009 120.156 121.223 -0.097 0.000 2.109 19 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 19 L C 2.537 179.414 176.870 0.012 0.000 1.086 19 L CA 1.241 56.061 54.840 -0.033 0.000 0.760 19 L CB -0.373 41.654 42.059 -0.052 0.000 0.910 19 L HN 0.453 nan 8.230 nan 0.000 0.437 20 E N -0.301 119.896 120.200 -0.005 0.000 2.072 20 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 20 E C 2.219 178.850 176.600 0.052 0.000 0.985 20 E CA 0.750 57.161 56.400 0.019 0.000 0.801 20 E CB -0.009 29.695 29.700 0.007 0.000 0.750 20 E HN 0.286 nan 8.360 nan 0.000 0.452 21 R N 0.842 121.373 120.500 0.052 0.000 2.073 21 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 21 R C 2.270 178.673 176.300 0.173 0.000 1.134 21 R CA 1.421 57.578 56.100 0.095 0.000 0.952 21 R CB -0.252 30.087 30.300 0.065 0.000 0.850 21 R HN 0.142 nan 8.270 nan 0.000 0.433 22 A N 0.852 123.783 122.820 0.184 0.000 1.908 22 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 22 A C 2.128 179.859 177.584 0.246 0.000 1.181 22 A CA 1.702 53.942 52.037 0.338 0.000 0.627 22 A CB -0.711 18.510 19.000 0.368 0.000 0.818 22 A HN 0.626 nan 8.150 nan 0.000 0.445 23 Q N -0.271 119.623 119.800 0.156 0.000 2.084 23 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 23 Q C 2.163 178.219 176.000 0.092 0.000 0.978 23 Q CA 2.075 57.940 55.803 0.104 0.000 0.844 23 Q CB -0.182 28.593 28.738 0.063 0.000 0.898 23 Q HN 0.700 nan 8.270 nan 0.000 0.426 24 K N 0.469 120.927 120.400 0.097 0.000 2.097 24 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 24 K C 1.234 177.893 176.600 0.100 0.000 1.049 24 K CA 1.685 58.022 56.287 0.083 0.000 0.933 24 K CB 0.016 32.562 32.500 0.077 0.000 0.717 24 K HN 0.391 nan 8.250 nan 0.000 0.442 25 E N 0.577 120.867 120.200 0.150 0.000 2.496 25 E HA -0.012 4.337 4.350 -0.001 0.000 0.200 25 E C 1.358 178.050 176.600 0.153 0.000 1.016 25 E CA -0.170 56.333 56.400 0.171 0.000 0.962 25 E CB 0.176 30.035 29.700 0.265 0.000 1.071 25 E HN 0.169 nan 8.360 nan 0.000 0.457 26 L N 0.514 121.799 121.223 0.105 0.000 2.141 26 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 26 L C 1.881 178.761 176.870 0.018 0.000 1.094 26 L CA 1.493 56.365 54.840 0.054 0.000 0.763 26 L CB 0.016 42.091 42.059 0.027 0.000 0.908 26 L HN 0.317 nan 8.230 nan 0.000 0.437 27 L N -1.546 119.696 121.223 0.033 0.000 2.463 27 L HA 0.157 4.496 4.340 -0.001 0.000 0.219 27 L C 0.245 177.142 176.870 0.044 0.000 1.088 27 L CA 0.107 54.959 54.840 0.020 0.000 0.849 27 L CB -0.137 41.929 42.059 0.011 0.000 1.012 27 L HN 0.291 nan 8.230 nan 0.000 0.468 28 N N 0.170 118.914 118.700 0.074 0.000 2.640 28 N HA 0.149 4.888 4.740 -0.001 0.000 0.262 28 N C -1.542 174.044 175.510 0.126 0.000 1.174 28 N CA -0.423 52.675 53.050 0.080 0.000 0.791 28 N CB 0.752 39.264 38.487 0.042 0.000 1.279 28 N HN -0.055 nan 8.380 nan 0.000 0.535 29 F N 3.771 123.719 119.950 -0.002 0.000 2.410 29 F HA 0.431 4.957 4.527 -0.001 0.000 0.349 29 F C 1.228 177.042 175.800 0.024 0.000 1.117 29 F CA -0.338 57.666 58.000 0.006 0.000 1.104 29 F CB 0.502 39.481 39.000 -0.034 0.000 1.122 29 F HN 0.721 nan 8.300 nan 0.000 0.483 30 N N 4.780 123.014 118.700 -0.776 0.000 2.721 30 N HA -0.264 4.475 4.740 -0.001 0.000 0.249 30 N C -0.395 174.961 175.510 -0.257 0.000 1.072 30 N CA 0.939 53.612 53.050 -0.628 0.000 0.710 30 N CB -0.761 37.181 38.487 -0.909 0.000 0.993 30 N HN 0.944 nan 8.380 nan 0.000 0.547 31 D N -2.315 117.996 120.400 -0.148 0.000 3.039 31 D HA -0.203 4.436 4.640 -0.001 0.000 0.222 31 D C 1.193 177.471 176.300 -0.038 0.000 1.179 31 D CA 1.646 55.605 54.000 -0.069 0.000 0.880 31 D CB -1.568 39.194 40.800 -0.064 0.000 1.115 31 D HN 0.783 nan 8.370 nan 0.000 0.416 32 T N -3.098 111.442 114.554 -0.024 0.000 3.088 32 T HA -0.073 4.276 4.350 -0.001 0.000 0.259 32 T C 1.091 175.806 174.700 0.024 0.000 1.122 32 T CA 0.805 62.913 62.100 0.014 0.000 1.095 32 T CB 0.373 69.275 68.868 0.057 0.000 0.930 32 T HN 0.093 nan 8.240 nan 0.000 0.508 33 Q N -0.550 119.264 119.800 0.025 0.000 2.460 33 Q HA -0.144 4.195 4.340 -0.001 0.000 0.248 33 Q C -0.280 175.740 176.000 0.033 0.000 0.847 33 Q CA 1.064 56.882 55.803 0.024 0.000 1.214 33 Q CB -2.708 26.038 28.738 0.013 0.000 1.523 33 Q HN 0.671 nan 8.270 nan 0.000 0.602 34 M N -0.572 119.062 119.600 0.057 0.000 2.591 34 M HA 0.446 4.926 4.480 -0.001 0.000 0.306 34 M C 0.304 176.652 176.300 0.081 0.000 1.190 34 M CA -0.598 54.733 55.300 0.053 0.000 0.889 34 M CB 2.337 34.969 32.600 0.053 0.000 1.728 34 M HN 0.043 nan 8.290 nan 0.000 0.458 35 S N 0.343 116.060 115.700 0.028 0.000 2.579 35 S HA 0.094 4.563 4.470 -0.001 0.000 0.275 35 S C 0.947 175.527 174.600 -0.033 0.000 1.345 35 S CA -0.415 57.781 58.200 -0.008 0.000 1.031 35 S CB 1.030 64.187 63.200 -0.072 0.000 0.892 35 S HN 0.628 nan 8.310 nan 0.000 0.529 36 V N 5.628 125.428 119.914 -0.191 0.000 2.594 36 V HA -0.126 3.993 4.120 -0.001 0.000 0.253 36 V C 1.975 177.975 176.094 -0.157 0.000 1.069 36 V CA 2.127 64.219 62.300 -0.348 0.000 1.082 36 V CB -0.520 30.692 31.823 -1.018 0.000 0.680 36 V HN 0.967 nan 8.190 nan 0.000 0.469 37 M N -0.782 118.746 119.600 -0.120 0.000 2.549 37 M HA -0.077 4.402 4.480 -0.001 0.000 0.260 37 M C 1.517 177.765 176.300 -0.086 0.000 1.076 37 M CA 1.406 56.647 55.300 -0.099 0.000 1.090 37 M CB -0.071 32.422 32.600 -0.179 0.000 1.418 37 M HN 0.405 nan 8.290 nan 0.000 0.486 38 E N -0.221 119.942 120.200 -0.062 0.000 2.498 38 E HA 0.217 4.566 4.350 -0.001 0.000 0.203 38 E C -0.169 176.423 176.600 -0.013 0.000 1.013 38 E CA -0.165 56.212 56.400 -0.038 0.000 0.927 38 E CB 0.557 30.241 29.700 -0.026 0.000 1.012 38 E HN 0.419 nan 8.360 nan 0.000 0.482 39 L N 0.797 122.016 121.223 -0.006 0.000 2.379 39 L HA 0.236 4.575 4.340 -0.001 0.000 0.269 39 L C 0.655 177.528 176.870 0.006 0.000 1.084 39 L CA -0.622 54.235 54.840 0.028 0.000 0.802 39 L CB 1.293 43.408 42.059 0.093 0.000 1.175 39 L HN -0.070 nan 8.230 nan 0.000 0.448 40 S N 0.178 115.888 115.700 0.018 0.000 2.562 40 S HA 0.006 4.475 4.470 -0.001 0.000 0.281 40 S C 1.199 175.793 174.600 -0.009 0.000 1.333 40 S CA -0.597 57.599 58.200 -0.007 0.000 1.052 40 S CB 0.327 63.488 63.200 -0.065 0.000 0.884 40 S HN 0.726 nan 8.310 nan 0.000 0.506 41 H N 4.477 123.471 119.070 -0.126 0.000 2.556 41 H HA 0.215 4.770 4.556 -0.002 0.000 0.268 41 H C 0.881 176.285 175.328 0.126 0.000 0.996 41 H CA 0.081 56.050 56.048 -0.131 0.000 1.157 41 H CB -0.102 29.500 29.762 -0.266 0.000 1.355 41 H HN 0.454 nan 8.280 nan 0.000 0.597 42 R N 1.362 121.694 120.500 -0.280 0.000 2.334 42 R HA 0.078 4.417 4.340 -0.001 0.000 0.216 42 R C 0.806 177.089 176.300 -0.028 0.000 0.905 42 R CA 0.369 56.370 56.100 -0.165 0.000 1.064 42 R CB 0.015 30.160 30.300 -0.260 0.000 1.046 42 R HN 0.409 nan 8.270 nan 0.000 0.508 43 S N 0.486 116.205 115.700 0.033 0.000 2.579 43 S HA -0.034 4.436 4.470 -0.001 0.000 0.275 43 S C 1.232 175.899 174.600 0.111 0.000 1.345 43 S CA -0.374 57.870 58.200 0.075 0.000 1.031 43 S CB 1.611 64.874 63.200 0.106 0.000 0.892 43 S HN 0.370 nan 8.310 nan 0.000 0.529 44 Q N 1.880 121.730 119.800 0.083 0.000 2.230 44 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 44 Q C 1.697 177.766 176.000 0.114 0.000 0.963 44 Q CA 1.546 57.396 55.803 0.078 0.000 0.866 44 Q CB -0.434 28.334 28.738 0.049 0.000 0.931 44 Q HN 0.743 nan 8.270 nan 0.000 0.452 45 S N 0.066 115.859 115.700 0.155 0.000 2.368 45 S HA -0.154 4.315 4.470 -0.001 0.000 0.225 45 S C 1.453 176.250 174.600 0.328 0.000 1.030 45 S CA 1.209 59.553 58.200 0.239 0.000 0.999 45 S CB -0.454 62.925 63.200 0.298 0.000 0.844 45 S HN 0.600 nan 8.310 nan 0.000 0.459 46 Y N 2.332 122.750 120.300 0.196 0.000 2.220 46 Y HA -0.042 4.507 4.550 -0.002 0.000 0.291 46 Y C 2.163 178.168 175.900 0.175 0.000 1.129 46 Y CA 1.415 59.616 58.100 0.169 0.000 1.161 46 Y CB -0.348 38.184 38.460 0.119 0.000 0.997 46 Y HN 0.252 nan 8.280 nan 0.000 0.522 47 E N 0.062 120.277 120.200 0.025 0.000 2.153 47 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 47 E C 2.017 178.600 176.600 -0.029 0.000 0.988 47 E CA 1.291 57.661 56.400 -0.050 0.000 0.811 47 E CB -0.184 29.537 29.700 0.036 0.000 0.746 47 E HN 0.646 nan 8.360 nan 0.000 0.466 48 E N 0.704 120.914 120.200 0.016 0.000 2.058 48 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 48 E C 2.142 178.758 176.600 0.028 0.000 0.997 48 E CA 1.207 57.634 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 0.139 120.044 119.914 -0.016 0.000 2.295 49 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 49 V C 2.254 178.289 176.094 -0.099 0.000 1.049 49 V CA 2.359 64.639 62.300 -0.033 0.000 1.024 49 V CB -0.709 31.094 31.823 -0.033 0.000 0.648 49 V HN 0.456 nan 8.190 nan 0.000 0.447 50 H N 0.336 119.183 119.070 -0.371 0.000 2.321 50 H HA -0.214 4.341 4.556 -0.002 0.000 0.300 50 H C 2.263 177.631 175.328 0.067 0.000 1.087 50 H CA 2.229 58.178 56.048 -0.165 0.000 1.319 50 H CB 0.067 29.674 29.762 -0.259 0.000 1.379 50 H HN 0.424 nan 8.280 nan 0.000 0.501 51 E N 0.379 120.667 120.200 0.146 0.000 2.072 51 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 51 E C 2.464 179.092 176.600 0.046 0.000 0.985 51 E CA 1.540 58.000 56.400 0.100 0.000 0.801 51 E CB -0.249 29.515 29.700 0.107 0.000 0.750 51 E HN 0.676 nan 8.360 nan 0.000 0.452 52 Q N -0.479 119.343 119.800 0.037 0.000 2.084 52 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 52 Q C 2.031 178.046 176.000 0.025 0.000 0.978 52 Q CA 1.759 57.578 55.803 0.026 0.000 0.844 52 Q CB -0.332 28.421 28.738 0.025 0.000 0.898 52 Q HN 0.366 nan 8.270 nan 0.000 0.426 53 A N 0.355 123.192 122.820 0.028 0.000 1.902 53 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 53 A C 1.945 179.632 177.584 0.173 0.000 1.181 53 A CA 1.695 53.764 52.037 0.054 0.000 0.623 53 A CB -0.580 18.384 19.000 -0.061 0.000 0.818 53 A HN 0.533 nan 8.150 nan 0.000 0.443 54 Q N -0.485 119.412 119.800 0.161 0.000 2.050 54 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 54 Q C 1.888 177.893 176.000 0.008 0.000 0.980 54 Q CA 1.589 57.407 55.803 0.025 0.000 0.840 54 Q CB -0.189 28.478 28.738 -0.120 0.000 0.898 54 Q HN 0.644 nan 8.270 nan 0.000 0.424 55 N N 0.385 119.093 118.700 0.013 0.000 2.188 55 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 55 N C 1.769 177.281 175.510 0.003 0.000 1.018 55 N CA 0.887 53.940 53.050 0.005 0.000 0.858 55 N CB -0.197 38.296 38.487 0.010 0.000 0.989 55 N HN 0.192 nan 8.380 nan 0.000 0.426 56 L N 0.497 121.726 121.223 0.010 0.000 2.017 56 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 56 L C 2.262 179.131 176.870 -0.001 0.000 1.073 56 L CA 0.816 55.657 54.840 0.002 0.000 0.745 56 L CB -0.416 41.644 42.059 0.001 0.000 0.894 56 L HN 0.123 nan 8.230 nan 0.000 0.432 57 L N -0.664 120.568 121.223 0.014 0.000 2.012 57 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 57 L C 2.861 179.718 176.870 -0.022 0.000 1.073 57 L CA 1.316 56.158 54.840 0.003 0.000 0.748 57 L CB -0.389 41.687 42.059 0.028 0.000 0.891 57 L HN 0.215 nan 8.230 nan 0.000 0.431 58 R N -0.068 120.418 120.500 -0.023 0.000 2.096 58 R HA -0.264 4.075 4.340 -0.001 0.000 0.240 58 R C 2.291 178.574 176.300 -0.029 0.000 1.139 58 R CA 2.201 58.282 56.100 -0.032 0.000 0.952 58 R CB -0.209 30.079 30.300 -0.021 0.000 0.854 58 R HN 0.413 nan 8.270 nan 0.000 0.436 59 E N 0.128 120.315 120.200 -0.021 0.000 2.072 59 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 59 E C 2.056 178.641 176.600 -0.026 0.000 0.985 59 E CA 1.007 57.395 56.400 -0.020 0.000 0.801 59 E CB -0.032 29.659 29.700 -0.016 0.000 0.750 59 E HN 0.383 nan 8.360 nan 0.000 0.452 60 L N 0.412 121.619 121.223 -0.028 0.000 2.093 60 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 60 L C 2.272 179.123 176.870 -0.033 0.000 1.085 60 L CA 0.786 55.607 54.840 -0.031 0.000 0.755 60 L CB -0.042 41.999 42.059 -0.030 0.000 0.904 60 L HN 0.234 nan 8.230 nan 0.000 0.435 61 L N -0.958 120.240 121.223 -0.041 0.000 2.607 61 L HA 0.095 4.434 4.340 -0.001 0.000 0.228 61 L C 0.222 177.058 176.870 -0.056 0.000 1.123 61 L CA -0.038 54.772 54.840 -0.050 0.000 0.890 61 L CB 0.069 42.083 42.059 -0.075 0.000 1.103 61 L HN 0.286 nan 8.230 nan 0.000 0.468 62 Q N 0.955 120.726 119.800 -0.047 0.000 2.453 62 Q HA -0.193 4.146 4.340 -0.001 0.000 0.330 62 Q C -0.329 175.628 176.000 -0.073 0.000 1.417 62 Q CA 0.443 56.219 55.803 -0.045 0.000 0.902 62 Q CB -1.648 27.072 28.738 -0.030 0.000 1.154 62 Q HN 0.465 nan 8.270 nan 0.000 0.395 63 I N 1.396 121.913 120.570 -0.088 0.000 2.471 63 I HA 0.159 4.328 4.170 -0.001 0.000 0.286 63 I C -1.627 174.446 176.117 -0.074 0.000 1.079 63 I CA -1.980 59.234 61.300 -0.143 0.000 1.398 63 I CB 0.406 38.327 38.000 -0.131 0.000 1.403 63 I HN 0.029 nan 8.210 nan 0.000 0.530 64 P HA 0.061 nan 4.420 nan 0.000 0.269 64 P C 0.037 177.428 177.300 0.152 0.000 1.215 64 P CA -0.206 62.941 63.100 0.078 0.000 0.780 64 P CB 0.429 32.234 31.700 0.175 0.000 0.898 65 N N 1.328 120.090 118.700 0.102 0.000 2.519 65 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 65 N C 0.679 176.237 175.510 0.080 0.000 1.062 65 N CA 0.987 54.082 53.050 0.075 0.000 0.910 65 N CB -0.486 38.027 38.487 0.043 0.000 0.958 65 N HN 0.565 nan 8.380 nan 0.000 0.445 66 D N -1.367 119.103 120.400 0.116 0.000 2.342 66 D HA -0.055 4.584 4.640 -0.001 0.000 0.221 66 D C -0.385 175.855 176.300 -0.100 0.000 1.101 66 D CA -0.261 53.739 54.000 -0.000 0.000 0.837 66 D CB -0.403 40.368 40.800 -0.048 0.000 0.938 66 D HN 0.092 nan 8.370 nan 0.000 0.508 67 Y N 0.733 121.016 120.300 -0.028 0.000 2.446 67 Y HA 0.419 4.968 4.550 -0.002 0.000 0.338 67 Y C 0.476 176.345 175.900 -0.050 0.000 1.055 67 Y CA -0.988 57.087 58.100 -0.040 0.000 1.101 67 Y CB 1.739 40.174 38.460 -0.042 0.000 1.221 67 Y HN -0.171 nan 8.280 nan 0.000 0.460 68 Q N 2.181 122.024 119.800 0.072 0.000 2.301 68 Q HA 0.659 4.998 4.340 -0.001 0.000 0.267 68 Q C -1.574 174.408 176.000 -0.031 0.000 1.035 68 Q CA -0.756 55.051 55.803 0.008 0.000 0.856 68 Q CB 1.459 30.188 28.738 -0.015 0.000 1.337 68 Q HN 0.721 nan 8.270 nan 0.000 0.450 69 I N 4.258 124.754 120.570 -0.123 0.000 2.330 69 I HA 0.281 4.450 4.170 -0.001 0.000 0.289 69 I C -0.699 175.176 176.117 -0.404 0.000 1.001 69 I CA -0.488 60.664 61.300 -0.246 0.000 1.193 69 I CB 0.899 38.715 38.000 -0.306 0.000 1.345 69 I HN 0.452 nan 8.210 nan 0.000 0.461 70 L N 6.299 127.347 121.223 -0.292 0.000 2.334 70 L HA 0.541 4.881 4.340 -0.001 0.000 0.275 70 L C -0.879 175.847 176.870 -0.241 0.000 1.036 70 L CA -0.504 54.196 54.840 -0.234 0.000 0.807 70 L CB 1.288 43.338 42.059 -0.015 0.000 1.231 70 L HN 0.445 nan 8.230 nan 0.000 0.438 71 F N 3.533 123.491 119.950 0.014 0.000 2.382 71 F HA 0.517 5.043 4.527 -0.001 0.000 0.361 71 F C -0.153 175.634 175.800 -0.022 0.000 1.109 71 F CA -0.667 57.331 58.000 -0.005 0.000 1.031 71 F CB 1.213 40.220 39.000 0.012 0.000 1.234 71 F HN 0.162 nan 8.300 nan 0.000 0.445 72 L N 2.871 124.157 121.223 0.105 0.000 2.319 72 L HA 0.500 4.840 4.340 -0.001 0.000 0.267 72 L C -0.316 176.530 176.870 -0.039 0.000 1.011 72 L CA -1.057 53.751 54.840 -0.054 0.000 0.818 72 L CB 2.188 44.156 42.059 -0.151 0.000 1.316 72 L HN 0.543 nan 8.230 nan 0.000 0.432 73 Q N -0.174 119.584 119.800 -0.071 0.000 2.199 73 Q HA 0.517 4.856 4.340 -0.001 0.000 0.232 73 Q C 0.605 176.559 176.000 -0.076 0.000 0.969 73 Q CA 0.226 55.997 55.803 -0.054 0.000 0.925 73 Q CB 1.433 30.147 28.738 -0.039 0.000 1.198 73 Q HN 0.908 nan 8.270 nan 0.000 0.494 74 G N -0.625 108.134 108.800 -0.069 0.000 2.231 74 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.206 74 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.206 74 G C 0.409 175.247 174.900 -0.104 0.000 0.996 74 G CA -0.147 44.905 45.100 -0.080 0.000 0.645 74 G HN 1.276 nan 8.290 nan 0.000 0.498 75 G N -0.723 108.012 108.800 -0.107 0.000 2.829 75 G HA2 0.315 4.274 3.960 -0.001 0.000 0.628 75 G HA3 0.315 4.274 3.960 -0.001 0.000 0.628 75 G C 1.135 175.913 174.900 -0.205 0.000 1.412 75 G CA 0.962 45.978 45.100 -0.140 0.000 0.864 75 G HN 1.867 nan 8.290 nan 0.000 0.544 76 A N -0.248 122.421 122.820 -0.251 0.000 1.972 76 A HA 0.137 4.456 4.320 -0.001 0.000 0.219 76 A C 2.783 179.916 177.584 -0.752 0.000 1.169 76 A CA 2.848 54.694 52.037 -0.319 0.000 0.635 76 A CB -0.653 18.189 19.000 -0.265 0.000 0.810 76 A HN 1.600 nan 8.150 nan 0.000 0.446 77 S N -0.558 114.729 115.700 -0.688 0.000 2.383 77 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 77 S C 1.796 176.162 174.600 -0.390 0.000 1.030 77 S CA 1.481 59.259 58.200 -0.704 0.000 1.002 77 S CB -0.374 62.708 63.200 -0.196 0.000 0.829 77 S HN 0.507 nan 8.310 nan 0.000 0.467 78 L N 1.797 122.864 121.223 -0.261 0.000 2.141 78 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 78 L C 2.122 178.880 176.870 -0.186 0.000 1.094 78 L CA 1.599 56.342 54.840 -0.162 0.000 0.763 78 L CB -0.642 41.336 42.059 -0.135 0.000 0.908 78 L HN 0.132 nan 8.230 nan 0.000 0.437 79 Q N -0.789 118.822 119.800 -0.315 0.000 2.224 79 Q HA -0.133 4.206 4.340 -0.001 0.000 0.203 79 Q C 2.279 178.167 176.000 -0.187 0.000 0.970 79 Q CA 1.533 57.107 55.803 -0.383 0.000 0.865 79 Q CB -0.463 27.754 28.738 -0.869 0.000 0.922 79 Q HN 0.609 nan 8.270 nan 0.000 0.445 80 F N -0.074 119.793 119.950 -0.139 0.000 2.154 80 F HA -0.245 4.281 4.527 -0.001 0.000 0.301 80 F C 2.500 178.291 175.800 -0.015 0.000 1.087 80 F CA 1.136 59.122 58.000 -0.023 0.000 1.274 80 F CB -0.031 39.003 39.000 0.056 0.000 1.009 80 F HN 0.139 nan 8.300 nan 0.000 0.485 81 T N -0.675 113.969 114.554 0.151 0.000 3.033 81 T HA 0.014 4.364 4.350 -0.001 0.000 0.248 81 T C 1.845 176.571 174.700 0.042 0.000 1.040 81 T CA 0.291 62.446 62.100 0.091 0.000 1.133 81 T CB -0.030 68.877 68.868 0.065 0.000 0.895 81 T HN 0.084 nan 8.240 nan 0.000 0.465 82 M N 0.714 120.302 119.600 -0.020 0.000 2.202 82 M HA -0.012 4.467 4.480 -0.001 0.000 0.262 82 M C 2.106 178.446 176.300 0.066 0.000 1.063 82 M CA 1.295 56.548 55.300 -0.077 0.000 1.097 82 M CB -0.340 32.113 32.600 -0.244 0.000 1.382 82 M HN 0.317 nan 8.290 nan 0.000 0.413 83 L N 1.598 122.884 121.223 0.106 0.000 1.988 83 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 83 L C -0.832 176.098 176.870 0.101 0.000 1.071 83 L CA 2.040 56.945 54.840 0.109 0.000 0.744 83 L CB -1.828 40.186 42.059 -0.075 0.000 0.893 83 L HN 0.028 nan 8.230 nan 0.000 0.433 84 P HA -0.216 nan 4.420 nan 0.000 0.218 84 P C 2.022 179.426 177.300 0.173 0.000 1.149 84 P CA 1.750 65.003 63.100 0.254 0.000 0.817 84 P CB -0.255 31.610 31.700 0.275 0.000 0.785 85 M N -0.709 118.960 119.600 0.114 0.000 2.202 85 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 85 M C 1.694 178.045 176.300 0.085 0.000 1.063 85 M CA 1.686 57.030 55.300 0.075 0.000 1.097 85 M CB -0.273 32.340 32.600 0.023 0.000 1.382 85 M HN -0.067 nan 8.290 nan 0.000 0.413 86 N N -0.825 117.953 118.700 0.131 0.000 2.402 86 N HA 0.062 4.801 4.740 -0.001 0.000 0.174 86 N C 1.413 177.009 175.510 0.142 0.000 1.027 86 N CA 0.876 54.017 53.050 0.151 0.000 0.891 86 N CB 0.500 39.166 38.487 0.299 0.000 1.016 86 N HN 0.378 nan 8.380 nan 0.000 0.439 87 L N 0.395 121.720 121.223 0.171 0.000 2.642 87 L HA 0.210 4.549 4.340 -0.001 0.000 0.233 87 L C 0.126 177.129 176.870 0.222 0.000 1.077 87 L CA -0.042 54.910 54.840 0.187 0.000 0.879 87 L CB 0.509 42.696 42.059 0.214 0.000 1.151 87 L HN 0.020 nan 8.230 nan 0.000 0.495 88 L N 2.334 123.705 121.223 0.248 0.000 2.395 88 L HA 0.171 4.510 4.340 -0.001 0.000 0.268 88 L C 0.663 177.594 176.870 0.103 0.000 1.223 88 L CA 0.150 55.102 54.840 0.187 0.000 1.093 88 L CB -0.287 41.903 42.059 0.219 0.000 1.349 88 L HN 0.071 nan 8.230 nan 0.000 0.427 89 T N 0.348 114.946 114.554 0.073 0.000 2.881 89 T HA 0.656 5.005 4.350 -0.001 0.000 0.278 89 T C 0.494 175.213 174.700 0.032 0.000 0.982 89 T CA -0.393 61.737 62.100 0.049 0.000 0.989 89 T CB 0.584 69.476 68.868 0.040 0.000 1.058 89 T HN 0.653 nan 8.240 nan 0.000 0.529 90 K N -0.305 120.111 120.400 0.027 0.000 2.524 90 K HA 0.456 4.775 4.320 -0.001 0.000 0.279 90 K C 1.510 178.118 176.600 0.013 0.000 0.993 90 K CA 0.140 56.438 56.287 0.019 0.000 1.030 90 K CB -1.417 31.093 32.500 0.017 0.000 0.891 90 K HN 2.187 nan 8.250 nan 0.000 0.488 91 G N 0.683 109.489 108.800 0.010 0.000 2.176 91 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.253 91 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.253 91 G C 0.558 175.456 174.900 -0.003 0.000 0.979 91 G CA 1.459 46.561 45.100 0.004 0.000 0.641 91 G HN 1.992 nan 8.290 nan 0.000 0.530 92 T N -1.514 113.037 114.554 -0.005 0.000 2.949 92 T HA 0.809 5.158 4.350 -0.001 0.000 0.287 92 T C -0.198 174.480 174.700 -0.037 0.000 1.034 92 T CA -0.855 61.230 62.100 -0.024 0.000 1.018 92 T CB 2.628 71.481 68.868 -0.025 0.000 1.135 92 T HN 0.593 nan 8.240 nan 0.000 0.532 93 I N 0.510 121.031 120.570 -0.082 0.000 2.498 93 I HA 0.526 4.695 4.170 -0.001 0.000 0.290 93 I C 0.560 176.536 176.117 -0.235 0.000 1.032 93 I CA -1.131 60.116 61.300 -0.087 0.000 1.073 93 I CB 2.180 40.148 38.000 -0.053 0.000 1.251 93 I HN 0.966 nan 8.210 nan 0.000 0.426 94 G N 3.776 112.470 108.800 -0.177 0.000 2.393 94 G HA2 0.199 4.159 3.960 -0.001 0.000 0.311 94 G HA3 0.199 4.159 3.960 -0.001 0.000 0.311 94 G C -0.526 174.341 174.900 -0.055 0.000 1.067 94 G CA -0.244 44.629 45.100 -0.379 0.000 1.000 94 G HN 0.506 nan 8.290 nan 0.000 0.422 95 N N 1.507 120.037 118.700 -0.283 0.000 2.426 95 N HA 0.410 5.149 4.740 -0.001 0.000 0.275 95 N C -1.378 174.063 175.510 -0.115 0.000 1.019 95 N CA -0.462 52.588 53.050 0.000 0.000 0.941 95 N CB 0.797 39.305 38.487 0.034 0.000 1.123 95 N HN 0.372 nan 8.380 nan 0.000 0.486 96 Y N 1.134 121.478 120.300 0.073 0.000 2.393 96 Y HA 0.426 4.975 4.550 -0.002 0.000 0.341 96 Y C -0.035 175.875 175.900 0.016 0.000 0.988 96 Y CA -0.874 57.285 58.100 0.099 0.000 1.078 96 Y CB 1.647 40.148 38.460 0.069 0.000 1.203 96 Y HN 0.113 nan 8.280 nan 0.000 0.453 97 V N 5.274 125.264 119.914 0.128 0.000 2.370 97 V HA 0.287 4.407 4.120 -0.001 0.000 0.279 97 V C -0.220 175.987 176.094 0.190 0.000 1.029 97 V CA -0.797 61.526 62.300 0.039 0.000 0.870 97 V CB 0.849 32.611 31.823 -0.102 0.000 0.984 97 V HN 0.553 nan 8.190 nan 0.000 0.451 98 L N 5.507 126.836 121.223 0.177 0.000 2.260 98 L HA 0.438 4.777 4.340 -0.001 0.000 0.289 98 L C 0.928 177.930 176.870 0.221 0.000 1.057 98 L CA -0.043 54.914 54.840 0.195 0.000 0.811 98 L CB 1.214 43.414 42.059 0.235 0.000 1.184 98 L HN 0.860 nan 8.230 nan 0.000 0.429 99 T N -1.753 112.819 114.554 0.029 0.000 3.209 99 T HA 0.517 4.866 4.350 -0.001 0.000 0.295 99 T C 0.374 174.732 174.700 -0.569 0.000 0.977 99 T CA 0.081 62.157 62.100 -0.039 0.000 0.922 99 T CB 0.818 69.787 68.868 0.168 0.000 1.152 99 T HN 0.738 nan 8.240 nan 0.000 0.527 100 G N 0.435 108.597 108.800 -1.063 0.000 2.341 100 G HA2 0.404 4.363 3.960 -0.001 0.000 0.299 100 G HA3 0.404 4.363 3.960 -0.001 0.000 0.299 100 G C 0.353 174.881 174.900 -0.620 0.000 1.274 100 G CA 0.152 44.536 45.100 -1.192 0.000 0.853 100 G HN -0.048 nan 8.290 nan 0.000 0.493 101 S N -1.309 114.289 115.700 -0.171 0.000 2.368 101 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 101 S C 1.865 176.325 174.600 -0.233 0.000 1.029 101 S CA 2.259 60.355 58.200 -0.173 0.000 0.988 101 S CB -0.409 62.632 63.200 -0.265 0.000 0.838 101 S HN 0.524 nan 8.310 nan 0.000 0.462 102 W N 1.678 122.987 121.300 0.016 0.000 2.374 102 W HA -0.035 4.624 4.660 -0.001 0.000 0.288 102 W C 2.824 179.310 176.519 -0.055 0.000 1.218 102 W CA 0.716 58.098 57.345 0.062 0.000 1.245 102 W CB -0.474 29.099 29.460 0.187 0.000 1.126 102 W HN 0.258 nan 8.180 nan 0.000 0.545 103 S N 0.345 116.136 115.700 0.151 0.000 2.368 103 S HA -0.207 4.262 4.470 -0.001 0.000 0.225 103 S C 1.393 175.951 174.600 -0.070 0.000 1.030 103 S CA 1.575 59.832 58.200 0.094 0.000 0.999 103 S CB -0.483 62.785 63.200 0.112 0.000 0.844 103 S HN 0.394 nan 8.310 nan 0.000 0.459 104 E N 1.158 121.303 120.200 -0.091 0.000 2.110 104 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 104 E C 2.078 178.556 176.600 -0.203 0.000 0.988 104 E CA 0.752 57.080 56.400 -0.120 0.000 0.804 104 E CB -0.049 29.620 29.700 -0.051 0.000 0.745 104 E HN 0.323 nan 8.360 nan 0.000 0.458 105 K N 0.547 120.824 120.400 -0.205 0.000 2.097 105 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 105 K C 2.191 178.457 176.600 -0.556 0.000 1.049 105 K CA 1.035 57.186 56.287 -0.227 0.000 0.933 105 K CB -0.272 32.251 32.500 0.038 0.000 0.717 105 K HN 0.079 nan 8.250 nan 0.000 0.442 106 A N 1.786 124.006 122.820 -0.999 0.000 1.883 106 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 106 A C 2.229 179.396 177.584 -0.695 0.000 1.186 106 A CA 1.385 52.795 52.037 -1.044 0.000 0.624 106 A CB -0.638 17.875 19.000 -0.812 0.000 0.822 106 A HN 0.247 nan 8.150 nan 0.000 0.444 107 L N 0.274 121.006 121.223 -0.818 0.000 2.012 107 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 107 L C 2.344 178.907 176.870 -0.512 0.000 1.073 107 L CA 2.833 57.047 54.840 -1.042 0.000 0.748 107 L CB -0.604 41.040 42.059 -0.691 0.000 0.891 107 L HN 0.498 nan 8.230 nan 0.000 0.431 108 K N -0.764 119.444 120.400 -0.319 0.000 2.074 108 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 108 K C 1.876 178.410 176.600 -0.110 0.000 1.048 108 K CA 1.807 57.995 56.287 -0.165 0.000 0.926 108 K CB -0.168 32.268 32.500 -0.106 0.000 0.713 108 K HN 0.403 nan 8.250 nan 0.000 0.444 109 E N 0.270 120.414 120.200 -0.094 0.000 2.106 109 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 109 E C 1.934 178.538 176.600 0.006 0.000 0.984 109 E CA 1.139 57.540 56.400 0.001 0.000 0.806 109 E CB -0.222 29.533 29.700 0.092 0.000 0.750 109 E HN 0.482 nan 8.360 nan 0.000 0.458 110 A N 1.561 124.361 122.820 -0.034 0.000 1.969 110 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 110 A C 2.011 179.613 177.584 0.031 0.000 1.169 110 A CA 1.148 53.225 52.037 0.066 0.000 0.635 110 A CB -0.286 18.827 19.000 0.187 0.000 0.810 110 A HN 0.103 nan 8.150 nan 0.000 0.445 111 K N -0.532 119.847 120.400 -0.036 0.000 2.211 111 K HA -0.035 4.285 4.320 -0.001 0.000 0.204 111 K C 1.573 178.175 176.600 0.004 0.000 1.047 111 K CA 0.997 57.272 56.287 -0.020 0.000 0.935 111 K CB -0.305 32.167 32.500 -0.045 0.000 0.728 111 K HN 0.453 nan 8.250 nan 0.000 0.452 112 L N 0.400 121.629 121.223 0.010 0.000 2.291 112 L HA -0.095 4.244 4.340 -0.001 0.000 0.214 112 L C 1.698 178.585 176.870 0.029 0.000 1.120 112 L CA 0.852 55.703 54.840 0.019 0.000 0.799 112 L CB 0.161 42.233 42.059 0.023 0.000 0.925 112 L HN 0.162 nan 8.230 nan 0.000 0.446 113 L N -2.325 118.924 121.223 0.042 0.000 2.749 113 L HA 0.412 4.751 4.340 -0.001 0.000 0.242 113 L C 0.757 177.661 176.870 0.056 0.000 1.103 113 L CA 0.087 54.959 54.840 0.053 0.000 0.906 113 L CB 0.699 42.803 42.059 0.074 0.000 1.228 113 L HN 0.186 nan 8.230 nan 0.000 0.517 114 G N -1.073 107.760 108.800 0.055 0.000 2.428 114 G HA2 0.169 4.129 3.960 -0.001 0.000 0.304 114 G HA3 0.169 4.129 3.960 -0.001 0.000 0.304 114 G C -1.538 173.389 174.900 0.046 0.000 1.303 114 G CA -0.576 44.554 45.100 0.051 0.000 0.825 114 G HN -0.249 nan 8.290 nan 0.000 0.484 115 E N 0.955 121.179 120.200 0.039 0.000 2.376 115 E HA 0.393 4.742 4.350 -0.001 0.000 0.266 115 E C 0.283 176.917 176.600 0.058 0.000 1.009 115 E CA 0.382 56.806 56.400 0.040 0.000 0.902 115 E CB 1.028 30.745 29.700 0.027 0.000 0.972 115 E HN 0.666 nan 8.360 nan 0.000 0.439 116 T N 0.760 115.360 114.554 0.077 0.000 2.930 116 T HA 0.478 4.827 4.350 -0.001 0.000 0.290 116 T C -0.357 174.449 174.700 0.177 0.000 1.052 116 T CA -0.844 61.331 62.100 0.126 0.000 1.017 116 T CB 2.324 71.243 68.868 0.086 0.000 1.137 116 T HN 0.491 nan 8.240 nan 0.000 0.511 117 H N -0.195 118.929 119.070 0.090 0.000 2.980 117 H HA 0.547 5.102 4.556 -0.001 0.000 0.367 117 H C -1.599 173.791 175.328 0.104 0.000 1.206 117 H CA -0.961 55.129 56.048 0.069 0.000 1.126 117 H CB 2.114 31.900 29.762 0.040 0.000 1.838 117 H HN 0.620 nan 8.280 nan 0.000 0.552 118 I N 3.116 123.355 120.570 -0.552 0.000 2.354 118 I HA 0.197 4.366 4.170 -0.001 0.000 0.286 118 I C 1.108 177.018 176.117 -0.345 0.000 1.007 118 I CA -0.213 60.925 61.300 -0.269 0.000 1.167 118 I CB 1.599 39.502 38.000 -0.162 0.000 1.320 118 I HN 0.702 nan 8.210 nan 0.000 0.458 119 A N 5.329 128.099 122.820 -0.084 0.000 1.930 119 A HA 0.465 4.784 4.320 -0.001 0.000 0.217 119 A C 1.026 178.609 177.584 -0.003 0.000 1.175 119 A CA 1.397 53.434 52.037 0.001 0.000 0.627 119 A CB 0.029 18.948 19.000 -0.135 0.000 0.815 119 A HN 0.773 nan 8.150 nan 0.000 0.443 120 A N -2.379 120.416 122.820 -0.042 0.000 2.597 120 A HA 0.626 4.946 4.320 -0.001 0.000 0.292 120 A C -0.565 177.067 177.584 0.081 0.000 1.057 120 A CA 0.353 52.437 52.037 0.080 0.000 0.674 120 A CB 0.446 19.606 19.000 0.267 0.000 1.278 120 A HN 1.190 nan 8.150 nan 0.000 0.416 121 S N -0.640 115.126 115.700 0.111 0.000 2.535 121 S HA 0.634 5.103 4.470 -0.001 0.000 0.272 121 S C -0.028 174.630 174.600 0.096 0.000 1.149 121 S CA 0.445 58.723 58.200 0.130 0.000 0.888 121 S CB 1.352 64.602 63.200 0.083 0.000 1.110 121 S HN 1.804 nan 8.310 nan 0.000 0.463 122 T N 1.099 115.733 114.554 0.134 0.000 3.215 122 T HA 0.296 4.645 4.350 -0.001 0.000 0.271 122 T C 1.195 175.704 174.700 -0.318 0.000 1.012 122 T CA -0.347 61.759 62.100 0.009 0.000 0.899 122 T CB 0.119 69.047 68.868 0.099 0.000 1.089 122 T HN 0.603 nan 8.240 nan 0.000 0.552 123 K N 1.540 121.643 120.400 -0.495 0.000 2.147 123 K HA 0.018 4.337 4.320 -0.001 0.000 0.205 123 K C 2.379 178.640 176.600 -0.564 0.000 1.049 123 K CA 1.179 56.828 56.287 -1.062 0.000 0.936 123 K CB -0.461 31.707 32.500 -0.553 0.000 0.722 123 K HN 0.412 nan 8.250 nan 0.000 0.446 124 A N 1.269 123.913 122.820 -0.293 0.000 1.933 124 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 124 A C 1.073 178.564 177.584 -0.156 0.000 1.175 124 A CA 1.674 53.604 52.037 -0.178 0.000 0.628 124 A CB -0.430 18.506 19.000 -0.107 0.000 0.814 124 A HN 0.544 nan 8.150 nan 0.000 0.444 125 N N -0.356 118.246 118.700 -0.165 0.000 2.295 125 N HA 0.270 5.009 4.740 -0.001 0.000 0.221 125 N C -0.048 175.395 175.510 -0.111 0.000 1.129 125 N CA 0.467 53.451 53.050 -0.110 0.000 0.836 125 N CB 0.534 38.973 38.487 -0.079 0.000 1.040 125 N HN 0.146 nan 8.380 nan 0.000 0.494 126 S N 0.100 115.676 115.700 -0.206 0.000 3.748 126 S HA -0.239 4.230 4.470 -0.001 0.000 0.329 126 S C -0.525 174.067 174.600 -0.013 0.000 1.104 126 S CA 0.150 58.273 58.200 -0.129 0.000 0.954 126 S CB -2.014 61.270 63.200 0.140 0.000 0.910 126 S HN 0.658 nan 8.310 nan 0.000 0.494 127 Y N -1.487 118.745 120.300 -0.113 0.000 3.125 127 Y HA -0.314 4.235 4.550 -0.001 0.000 0.200 127 Y C 1.245 177.182 175.900 0.061 0.000 1.373 127 Y CA 0.821 58.828 58.100 -0.154 0.000 1.180 127 Y CB -1.803 36.281 38.460 -0.627 0.000 1.381 127 Y HN 0.595 nan 8.280 nan 0.000 0.501 128 Q N -0.185 119.667 119.800 0.086 0.000 2.392 128 Q HA 0.113 4.452 4.340 -0.001 0.000 0.203 128 Q C 0.711 176.712 176.000 0.001 0.000 0.917 128 Q CA 0.657 56.415 55.803 -0.075 0.000 0.939 128 Q CB 0.751 29.336 28.738 -0.255 0.000 1.063 128 Q HN 0.491 nan 8.270 nan 0.000 0.516 129 S N -0.898 114.827 115.700 0.041 0.000 2.625 129 S HA 0.506 4.975 4.470 -0.001 0.000 0.271 129 S C -0.904 173.711 174.600 0.025 0.000 1.161 129 S CA -1.014 57.193 58.200 0.012 0.000 0.820 129 S CB 1.354 64.538 63.200 -0.026 0.000 1.137 129 S HN -0.011 nan 8.310 nan 0.000 0.470 130 I N 2.768 123.310 120.570 -0.047 0.000 2.371 130 I HA 0.411 4.580 4.170 -0.001 0.000 0.290 130 I C -1.967 174.124 176.117 -0.043 0.000 1.028 130 I CA -2.208 59.024 61.300 -0.112 0.000 1.345 130 I CB 0.205 38.001 38.000 -0.340 0.000 1.407 130 I HN 0.561 nan 8.210 nan 0.000 0.501 131 P HA 0.096 nan 4.420 nan 0.000 0.272 131 P C -0.464 176.885 177.300 0.081 0.000 1.223 131 P CA -0.369 62.814 63.100 0.139 0.000 0.784 131 P CB 0.769 32.647 31.700 0.296 0.000 0.923 132 D N 0.711 121.098 120.400 -0.023 0.000 2.455 132 D HA 0.020 4.659 4.640 -0.001 0.000 0.241 132 D C 1.156 177.335 176.300 -0.202 0.000 1.138 132 D CA 0.156 54.053 54.000 -0.171 0.000 0.877 132 D CB 0.027 40.751 40.800 -0.126 0.000 1.187 132 D HN 0.322 nan 8.370 nan 0.000 0.451 133 F N 0.506 120.162 119.950 -0.490 0.000 2.333 133 F HA -0.196 4.330 4.527 -0.001 0.000 0.300 133 F C 2.547 177.975 175.800 -0.621 0.000 1.083 133 F CA 0.364 57.754 58.000 -1.017 0.000 1.395 133 F CB -0.051 38.560 39.000 -0.649 0.000 1.056 133 F HN 0.328 nan 8.300 nan 0.000 0.529 134 S N 0.297 115.919 115.700 -0.130 0.000 2.474 134 S HA -0.172 4.297 4.470 -0.001 0.000 0.235 134 S C 1.187 175.802 174.600 0.024 0.000 0.997 134 S CA 0.963 59.138 58.200 -0.042 0.000 0.949 134 S CB -0.550 62.627 63.200 -0.037 0.000 0.766 134 S HN 0.536 nan 8.310 nan 0.000 0.517 135 E N 0.280 120.516 120.200 0.060 0.000 2.489 135 E HA 0.137 4.486 4.350 -0.001 0.000 0.193 135 E C -0.694 176.118 176.600 0.354 0.000 1.057 135 E CA -0.293 56.214 56.400 0.178 0.000 0.866 135 E CB -0.063 29.749 29.700 0.186 0.000 0.916 135 E HN 0.457 nan 8.360 nan 0.000 0.500 136 F N 2.571 122.595 119.950 0.124 0.000 2.533 136 F HA 0.047 4.573 4.527 -0.002 0.000 0.378 136 F C 1.038 176.898 175.800 0.100 0.000 1.070 136 F CA -0.433 57.643 58.000 0.126 0.000 1.172 136 F CB 0.098 39.175 39.000 0.128 0.000 1.085 136 F HN -0.099 nan 8.300 nan 0.000 0.552 137 Q N 4.861 124.832 119.800 0.286 0.000 2.369 137 Q HA 0.287 4.626 4.340 -0.001 0.000 0.247 137 Q C -0.558 175.553 176.000 0.184 0.000 1.083 137 Q CA -0.155 55.786 55.803 0.229 0.000 0.905 137 Q CB 0.717 29.643 28.738 0.313 0.000 1.305 137 Q HN 0.566 nan 8.270 nan 0.000 0.465 138 L N 2.849 124.101 121.223 0.049 0.000 2.334 138 L HA 0.471 4.811 4.340 -0.001 0.000 0.275 138 L C 0.097 176.880 176.870 -0.145 0.000 1.036 138 L CA -0.836 53.961 54.840 -0.072 0.000 0.807 138 L CB 1.150 43.030 42.059 -0.299 0.000 1.231 138 L HN 0.467 nan 8.230 nan 0.000 0.438 139 N N 0.645 119.281 118.700 -0.105 0.000 2.321 139 N HA 0.218 4.958 4.740 -0.001 0.000 0.299 139 N C 0.636 176.165 175.510 0.031 0.000 1.048 139 N CA -0.030 52.963 53.050 -0.096 0.000 0.836 139 N CB 1.944 40.334 38.487 -0.163 0.000 1.269 139 N HN 0.693 nan 8.380 nan 0.000 0.486 140 E N 1.211 121.417 120.200 0.010 0.000 2.153 140 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 140 E C 0.940 177.579 176.600 0.064 0.000 0.988 140 E CA 1.330 57.769 56.400 0.064 0.000 0.811 140 E CB -0.720 28.991 29.700 0.019 0.000 0.746 140 E HN 0.704 nan 8.360 nan 0.000 0.466 141 N N 0.913 119.623 118.700 0.017 0.000 2.295 141 N HA 0.015 4.754 4.740 -0.001 0.000 0.221 141 N C -0.934 174.559 175.510 -0.029 0.000 1.129 141 N CA -0.065 52.982 53.050 -0.005 0.000 0.836 141 N CB 0.066 38.544 38.487 -0.016 0.000 1.040 141 N HN 0.130 nan 8.380 nan 0.000 0.494 142 D N 1.015 121.407 120.400 -0.014 0.000 2.450 142 D HA 0.113 4.752 4.640 -0.001 0.000 0.247 142 D C 1.013 177.216 176.300 -0.162 0.000 1.162 142 D CA 0.032 53.978 54.000 -0.091 0.000 0.879 142 D CB 1.562 42.350 40.800 -0.020 0.000 1.163 142 D HN 0.325 nan 8.370 nan 0.000 0.472 143 A N 3.361 126.036 122.820 -0.242 0.000 1.968 143 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 143 A C 0.215 177.761 177.584 -0.063 0.000 1.169 143 A CA 1.181 53.127 52.037 -0.153 0.000 0.638 143 A CB -0.313 18.621 19.000 -0.110 0.000 0.812 143 A HN 0.696 nan 8.150 nan 0.000 0.446 144 Y N -5.175 115.070 120.300 -0.092 0.000 2.741 144 Y HA 0.619 5.168 4.550 -0.001 0.000 0.339 144 Y C -1.330 174.494 175.900 -0.126 0.000 1.226 144 Y CA -1.880 56.147 58.100 -0.121 0.000 1.072 144 Y CB 0.573 38.989 38.460 -0.074 0.000 1.331 144 Y HN 0.042 nan 8.280 nan 0.000 0.453 145 L N 2.762 124.045 121.223 0.101 0.000 2.333 145 L HA 0.513 4.852 4.340 -0.001 0.000 0.280 145 L C -1.111 175.810 176.870 0.086 0.000 1.004 145 L CA -0.342 54.525 54.840 0.045 0.000 0.820 145 L CB 1.157 43.247 42.059 0.052 0.000 1.247 145 L HN 0.881 nan 8.230 nan 0.000 0.416 146 H N 6.329 125.321 119.070 -0.129 0.000 2.459 146 H HA 0.544 5.099 4.556 -0.002 0.000 0.332 146 H C -0.987 174.312 175.328 -0.049 0.000 1.094 146 H CA -0.489 55.475 56.048 -0.140 0.000 1.224 146 H CB 1.458 30.961 29.762 -0.432 0.000 1.449 146 H HN 0.797 nan 8.280 nan 0.000 0.484 147 I N 1.289 121.632 120.570 -0.378 0.000 3.002 147 I HA 0.480 4.649 4.170 -0.001 0.000 0.310 147 I C -0.949 175.010 176.117 -0.263 0.000 1.087 147 I CA -0.894 60.306 61.300 -0.166 0.000 1.017 147 I CB 2.568 40.441 38.000 -0.212 0.000 1.226 147 I HN 0.329 nan 8.210 nan 0.000 0.443 148 T N 1.899 116.469 114.554 0.026 0.000 2.821 148 T HA 0.199 4.548 4.350 -0.001 0.000 0.307 148 T C 1.089 175.868 174.700 0.132 0.000 1.034 148 T CA -0.191 61.958 62.100 0.081 0.000 0.953 148 T CB 1.218 70.231 68.868 0.241 0.000 0.968 148 T HN 0.828 nan 8.240 nan 0.000 0.462 149 S N 2.731 118.436 115.700 0.009 0.000 2.368 149 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 149 S C 0.824 175.649 174.600 0.376 0.000 1.030 149 S CA 0.533 58.842 58.200 0.181 0.000 0.999 149 S CB -0.105 63.183 63.200 0.147 0.000 0.844 149 S HN 0.681 nan 8.310 nan 0.000 0.459 150 N N 1.477 120.331 118.700 0.256 0.000 2.399 150 N HA 0.190 4.929 4.740 -0.001 0.000 0.284 150 N C -1.915 173.757 175.510 0.269 0.000 1.025 150 N CA -0.427 52.784 53.050 0.268 0.000 0.885 150 N CB 1.029 39.653 38.487 0.228 0.000 1.339 150 N HN 0.221 nan 8.380 nan 0.000 0.487 151 N N 2.964 121.842 118.700 0.296 0.000 2.602 151 N HA 0.066 4.805 4.740 -0.001 0.000 0.238 151 N C 0.818 176.529 175.510 0.336 0.000 1.084 151 N CA -0.086 53.157 53.050 0.321 0.000 0.952 151 N CB 1.036 39.688 38.487 0.274 0.000 1.244 151 N HN 0.539 nan 8.380 nan 0.000 0.512 152 T N 0.796 115.581 114.554 0.385 0.000 2.737 152 T HA -0.095 4.254 4.350 -0.001 0.000 0.269 152 T C 1.893 176.738 174.700 0.242 0.000 1.040 152 T CA 1.014 63.318 62.100 0.341 0.000 1.142 152 T CB 0.189 69.303 68.868 0.411 0.000 0.861 152 T HN 0.443 nan 8.240 nan 0.000 0.456 153 I N -1.148 119.523 120.570 0.168 0.000 2.852 153 I HA 0.037 4.206 4.170 -0.001 0.000 0.264 153 I C 1.577 177.514 176.117 -0.300 0.000 1.179 153 I CA 0.919 62.132 61.300 -0.145 0.000 1.480 153 I CB 0.041 37.758 38.000 -0.471 0.000 1.111 153 I HN 0.205 nan 8.210 nan 0.000 0.441 154 Y N 0.231 120.562 120.300 0.052 0.000 2.497 154 Y HA 0.282 4.831 4.550 -0.001 0.000 0.265 154 Y C 1.770 177.784 175.900 0.189 0.000 1.111 154 Y CA 0.433 58.569 58.100 0.061 0.000 1.288 154 Y CB 0.563 39.101 38.460 0.131 0.000 1.082 154 Y HN 0.178 nan 8.280 nan 0.000 0.536 155 G N 1.405 110.385 108.800 0.299 0.000 2.149 155 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.235 155 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.235 155 G C 0.079 175.157 174.900 0.297 0.000 1.018 155 G CA 0.357 45.626 45.100 0.282 0.000 0.728 155 G HN 0.403 nan 8.290 nan 0.000 0.508 156 T N -3.108 111.620 114.554 0.290 0.000 2.932 156 T HA 0.786 5.136 4.350 -0.001 0.000 0.289 156 T C -0.606 174.224 174.700 0.218 0.000 1.039 156 T CA -0.269 61.967 62.100 0.226 0.000 1.024 156 T CB 2.863 71.852 68.868 0.202 0.000 1.090 156 T HN 0.684 nan 8.240 nan 0.000 0.496 157 Q N 0.617 120.519 119.800 0.170 0.000 2.320 157 Q HA 0.339 4.679 4.340 -0.001 0.000 0.272 157 Q C -1.700 174.401 176.000 0.168 0.000 1.023 157 Q CA -0.830 55.105 55.803 0.220 0.000 0.855 157 Q CB 1.802 30.659 28.738 0.198 0.000 1.367 157 Q HN 0.758 nan 8.270 nan 0.000 0.406 158 Y N 2.526 122.890 120.300 0.107 0.000 2.805 158 Y HA -0.119 4.430 4.550 -0.001 0.000 0.331 158 Y C 1.377 177.195 175.900 -0.137 0.000 1.241 158 Y CA 0.670 58.775 58.100 0.008 0.000 1.546 158 Y CB 0.620 39.063 38.460 -0.029 0.000 1.248 158 Y HN 0.591 nan 8.280 nan 0.000 0.559 159 Q N 2.144 121.918 119.800 -0.044 0.000 2.269 159 Q HA 0.015 4.354 4.340 -0.001 0.000 0.201 159 Q C 0.092 175.998 176.000 -0.157 0.000 0.946 159 Q CA 0.706 56.457 55.803 -0.086 0.000 0.877 159 Q CB -0.002 28.682 28.738 -0.091 0.000 0.963 159 Q HN 0.828 nan 8.270 nan 0.000 0.472 160 N N -1.452 117.120 118.700 -0.214 0.000 3.020 160 N HA 0.285 5.024 4.740 -0.001 0.000 0.248 160 N C -1.492 173.896 175.510 -0.202 0.000 1.480 160 N CA -0.557 52.355 53.050 -0.230 0.000 0.874 160 N CB 0.646 39.145 38.487 0.020 0.000 1.433 160 N HN -0.150 nan 8.380 nan 0.000 0.530 161 F N -0.044 120.111 119.950 0.342 0.000 2.532 161 F HA 0.557 5.083 4.527 -0.001 0.000 0.321 161 F C -1.911 173.810 175.800 -0.132 0.000 1.089 161 F CA -1.763 56.313 58.000 0.127 0.000 0.926 161 F CB 2.331 41.334 39.000 0.005 0.000 1.168 161 F HN 0.187 nan 8.300 nan 0.000 0.459 162 P HA 0.046 nan 4.420 nan 0.000 0.271 162 P C -1.042 176.145 177.300 -0.188 0.000 1.218 162 P CA -0.215 62.545 63.100 -0.567 0.000 0.780 162 P CB 0.841 32.121 31.700 -0.701 0.000 0.901 163 E N 2.088 122.237 120.200 -0.086 0.000 2.152 163 E HA 0.308 4.657 4.350 -0.001 0.000 0.285 163 E C -0.296 176.293 176.600 -0.018 0.000 1.043 163 E CA -0.372 56.000 56.400 -0.048 0.000 0.839 163 E CB 0.541 30.240 29.700 -0.003 0.000 1.069 163 E HN 0.306 nan 8.360 nan 0.000 0.399 164 I N 3.207 123.767 120.570 -0.017 0.000 2.466 164 I HA 0.172 4.341 4.170 -0.001 0.000 0.289 164 I C 0.542 176.696 176.117 0.061 0.000 1.026 164 I CA -0.551 60.788 61.300 0.066 0.000 1.078 164 I CB 1.469 39.501 38.000 0.054 0.000 1.249 164 I HN 0.469 nan 8.210 nan 0.000 0.429 165 N N 3.267 122.044 118.700 0.127 0.000 2.168 165 N HA -0.019 4.720 4.740 -0.001 0.000 0.216 165 N C 1.310 176.875 175.510 0.091 0.000 1.259 165 N CA 0.089 53.183 53.050 0.073 0.000 0.902 165 N CB 0.644 39.164 38.487 0.055 0.000 1.079 165 N HN 0.663 nan 8.380 nan 0.000 0.507 166 H N 0.211 119.280 119.070 -0.001 0.000 2.544 166 H HA 0.453 5.008 4.556 -0.001 0.000 0.269 166 H C 0.155 175.482 175.328 -0.002 0.000 0.970 166 H CA 0.248 56.295 56.048 -0.002 0.000 1.219 166 H CB 0.527 30.289 29.762 -0.001 0.000 1.421 166 H HN 0.026 nan 8.280 nan 0.000 0.555 167 A N 1.139 123.623 122.820 -0.559 0.000 2.612 167 A HA 0.525 4.844 4.320 -0.001 0.000 0.293 167 A C -2.978 174.473 177.584 -0.222 0.000 1.075 167 A CA -1.535 50.217 52.037 -0.475 0.000 0.680 167 A CB 1.369 19.928 19.000 -0.736 0.000 1.279 167 A HN 0.077 nan 8.150 nan 0.000 0.411 168 P HA 0.384 nan 4.420 nan 0.000 0.276 168 P C -0.685 176.615 177.300 -0.000 0.000 1.230 168 P CA -0.195 62.887 63.100 -0.031 0.000 0.776 168 P CB 0.577 32.277 31.700 0.001 0.000 0.888 169 L N 4.920 126.134 121.223 -0.014 0.000 2.313 169 L HA 0.290 4.629 4.340 -0.001 0.000 0.282 169 L C -0.540 176.377 176.870 0.079 0.000 1.092 169 L CA 0.091 54.930 54.840 -0.003 0.000 0.831 169 L CB -0.383 41.595 42.059 -0.134 0.000 1.159 169 L HN 0.183 nan 8.230 nan 0.000 0.442 170 I N 5.170 125.759 120.570 0.033 0.000 2.433 170 I HA 0.655 4.824 4.170 -0.001 0.000 0.292 170 I C -0.021 175.968 176.117 -0.213 0.000 1.001 170 I CA -0.685 60.597 61.300 -0.031 0.000 1.119 170 I CB 1.164 39.135 38.000 -0.049 0.000 1.289 170 I HN 0.730 nan 8.210 nan 0.000 0.438 171 A N 4.090 126.716 122.820 -0.322 0.000 2.374 171 A HA 0.471 4.791 4.320 -0.001 0.000 0.305 171 A C -0.767 176.360 177.584 -0.763 0.000 1.053 171 A CA -0.596 51.104 52.037 -0.562 0.000 0.726 171 A CB 1.240 19.860 19.000 -0.634 0.000 1.229 171 A HN 0.659 nan 8.150 nan 0.000 0.431 172 D N 3.039 122.962 120.400 -0.796 0.000 2.359 172 D HA 0.271 4.910 4.640 -0.001 0.000 0.250 172 D C 0.324 176.331 176.300 -0.487 0.000 1.264 172 D CA 0.230 53.702 54.000 -0.879 0.000 0.911 172 D CB 0.230 40.871 40.800 -0.265 0.000 1.056 172 D HN 0.444 nan 8.370 nan 0.000 0.499 173 M N 2.339 121.637 119.600 -0.504 0.000 2.655 173 M HA 0.053 4.532 4.480 -0.001 0.000 0.311 173 M C 1.620 177.800 176.300 -0.200 0.000 1.229 173 M CA -0.360 54.766 55.300 -0.290 0.000 0.972 173 M CB 0.424 32.830 32.600 -0.324 0.000 1.366 173 M HN 0.168 nan 8.290 nan 0.000 0.500 174 S N 1.190 116.758 115.700 -0.220 0.000 2.381 174 S HA -0.162 4.307 4.470 -0.001 0.000 0.230 174 S C 1.804 176.320 174.600 -0.140 0.000 1.052 174 S CA 2.279 60.364 58.200 -0.191 0.000 1.068 174 S CB -0.181 62.867 63.200 -0.253 0.000 0.918 174 S HN 0.692 nan 8.310 nan 0.000 0.448 175 S N 0.600 116.270 115.700 -0.049 0.000 2.557 175 S HA 0.145 4.614 4.470 -0.001 0.000 0.223 175 S C 0.414 175.122 174.600 0.180 0.000 0.969 175 S CA 0.249 58.497 58.200 0.080 0.000 0.927 175 S CB 0.129 63.478 63.200 0.247 0.000 0.806 175 S HN 0.638 nan 8.310 nan 0.000 0.489 176 D N -0.016 120.441 120.400 0.095 0.000 2.530 176 D HA 0.179 4.819 4.640 -0.001 0.000 0.253 176 D C 0.043 176.380 176.300 0.061 0.000 1.338 176 D CA -0.627 53.450 54.000 0.129 0.000 0.806 176 D CB -0.755 40.147 40.800 0.169 0.000 1.160 176 D HN 0.352 nan 8.370 nan 0.000 0.514 177 I N 1.625 122.187 120.570 -0.014 0.000 2.775 177 I HA 0.081 4.250 4.170 -0.001 0.000 0.290 177 I C 0.824 176.935 176.117 -0.010 0.000 1.203 177 I CA -0.055 61.215 61.300 -0.050 0.000 1.433 177 I CB 0.302 38.241 38.000 -0.100 0.000 1.354 177 I HN 0.134 nan 8.210 nan 0.000 0.579 178 L N 5.452 126.669 121.223 -0.009 0.000 3.843 178 L HA -0.248 4.091 4.340 -0.001 0.000 0.411 178 L C 1.292 178.188 176.870 0.044 0.000 1.205 178 L CA 1.680 56.525 54.840 0.009 0.000 0.945 178 L CB -2.190 39.869 42.059 -0.000 0.000 1.929 178 L HN 0.929 nan 8.230 nan 0.000 0.934 179 S N -1.410 114.331 115.700 0.068 0.000 2.556 179 S HA 0.394 4.863 4.470 -0.001 0.000 0.216 179 S C 0.656 175.304 174.600 0.080 0.000 0.970 179 S CA 0.184 58.441 58.200 0.095 0.000 0.912 179 S CB 0.208 63.488 63.200 0.134 0.000 0.790 179 S HN 0.787 nan 8.310 nan 0.000 0.504 180 R N -1.270 119.270 120.500 0.067 0.000 2.741 180 R HA 0.518 4.857 4.340 -0.001 0.000 0.276 180 R C -3.703 172.631 176.300 0.057 0.000 1.028 180 R CA -1.749 54.389 56.100 0.064 0.000 0.865 180 R CB -0.672 29.681 30.300 0.088 0.000 1.268 180 R HN -0.084 nan 8.270 nan 0.000 0.475 181 P HA 0.197 nan 4.420 nan 0.000 0.269 181 P C -1.238 176.116 177.300 0.091 0.000 1.215 181 P CA -0.448 62.682 63.100 0.051 0.000 0.780 181 P CB 0.476 32.202 31.700 0.044 0.000 0.898 182 L N 1.625 122.894 121.223 0.076 0.000 2.464 182 L HA 0.419 4.758 4.340 -0.001 0.000 0.266 182 L C -0.444 176.484 176.870 0.098 0.000 0.965 182 L CA -0.686 54.224 54.840 0.116 0.000 0.833 182 L CB 1.983 44.059 42.059 0.029 0.000 1.296 182 L HN 0.154 nan 8.230 nan 0.000 0.405 183 K N 3.744 124.244 120.400 0.167 0.000 2.206 183 K HA 0.291 4.610 4.320 -0.001 0.000 0.268 183 K C 0.496 177.175 176.600 0.132 0.000 1.111 183 K CA -0.244 56.107 56.287 0.106 0.000 0.955 183 K CB 0.752 33.306 32.500 0.091 0.000 1.406 183 K HN 0.652 nan 8.250 nan 0.000 0.427 184 V N 2.898 122.820 119.914 0.014 0.000 2.594 184 V HA -0.272 3.847 4.120 -0.001 0.000 0.253 184 V C 1.640 177.699 176.094 -0.058 0.000 1.069 184 V CA 2.008 64.265 62.300 -0.071 0.000 1.082 184 V CB -0.796 30.801 31.823 -0.377 0.000 0.680 184 V HN 0.820 nan 8.190 nan 0.000 0.469 185 N N 0.039 118.708 118.700 -0.052 0.000 2.521 185 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 185 N C 1.463 176.995 175.510 0.036 0.000 1.146 185 N CA 0.637 53.730 53.050 0.071 0.000 0.893 185 N CB -0.484 38.061 38.487 0.096 0.000 0.975 185 N HN 0.531 nan 8.380 nan 0.000 0.451 186 Q N -0.972 118.772 119.800 -0.094 0.000 2.369 186 Q HA 0.081 4.420 4.340 -0.001 0.000 0.206 186 Q C -0.540 175.129 176.000 -0.552 0.000 0.963 186 Q CA 0.654 56.216 55.803 -0.402 0.000 0.894 186 Q CB 0.019 28.330 28.738 -0.712 0.000 0.965 186 Q HN 0.417 nan 8.270 nan 0.000 0.475 187 F N -2.261 117.671 119.950 -0.031 0.000 2.538 187 F HA 0.420 4.946 4.527 -0.001 0.000 0.325 187 F C 1.201 177.056 175.800 0.092 0.000 1.066 187 F CA -0.922 57.056 58.000 -0.036 0.000 0.946 187 F CB 1.163 40.081 39.000 -0.137 0.000 1.199 187 F HN -0.224 nan 8.300 nan 0.000 0.473 188 G N 0.843 109.765 108.800 0.203 0.000 2.492 188 G HA2 0.140 4.099 3.960 -0.001 0.000 0.214 188 G HA3 0.140 4.099 3.960 -0.001 0.000 0.214 188 G C 0.088 175.039 174.900 0.085 0.000 1.147 188 G CA 0.343 45.501 45.100 0.096 0.000 0.809 188 G HN 0.449 nan 8.290 nan 0.000 0.533 189 M N 0.159 119.809 119.600 0.084 0.000 2.414 189 M HA 0.513 4.992 4.480 -0.001 0.000 0.287 189 M C -2.347 173.917 176.300 -0.061 0.000 1.181 189 M CA -0.560 54.741 55.300 0.002 0.000 0.933 189 M CB 2.263 34.801 32.600 -0.103 0.000 1.732 189 M HN -0.082 nan 8.290 nan 0.000 0.486 190 I N 5.037 125.534 120.570 -0.121 0.000 2.545 190 I HA 0.526 4.695 4.170 -0.001 0.000 0.292 190 I C -1.448 174.618 176.117 -0.085 0.000 1.040 190 I CA -0.682 60.451 61.300 -0.277 0.000 1.068 190 I CB 2.218 39.936 38.000 -0.470 0.000 1.251 190 I HN 0.699 nan 8.210 nan 0.000 0.424 191 Y N 4.332 124.526 120.300 -0.176 0.000 2.581 191 Y HA 0.941 5.490 4.550 -0.002 0.000 0.345 191 Y C -1.020 174.811 175.900 -0.116 0.000 1.036 191 Y CA -1.389 56.646 58.100 -0.109 0.000 1.042 191 Y CB 1.795 40.225 38.460 -0.051 0.000 1.289 191 Y HN 0.545 nan 8.280 nan 0.000 0.471 192 A N 1.521 124.363 122.820 0.036 0.000 2.480 192 A HA 0.637 4.956 4.320 -0.001 0.000 0.289 192 A C -0.235 177.325 177.584 -0.040 0.000 1.044 192 A CA -0.346 51.649 52.037 -0.071 0.000 0.761 192 A CB 0.503 19.434 19.000 -0.116 0.000 1.289 192 A HN 1.578 nan 8.150 nan 0.000 0.401 193 G N 0.746 109.494 108.800 -0.086 0.000 2.432 193 G HA2 0.511 4.470 3.960 -0.001 0.000 0.239 193 G HA3 0.511 4.470 3.960 -0.001 0.000 0.239 193 G C 1.042 175.871 174.900 -0.118 0.000 1.291 193 G CA 0.321 45.357 45.100 -0.107 0.000 0.863 193 G HN 1.792 nan 8.290 nan 0.000 0.560 194 A N 1.767 124.525 122.820 -0.105 0.000 2.119 194 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 194 A C 2.237 179.729 177.584 -0.153 0.000 1.153 194 A CA 1.438 53.403 52.037 -0.120 0.000 0.692 194 A CB -0.140 18.789 19.000 -0.118 0.000 0.799 194 A HN 0.737 nan 8.150 nan 0.000 0.458 195 Q N 0.331 120.040 119.800 -0.152 0.000 2.541 195 Q HA -0.078 4.261 4.340 -0.001 0.000 0.215 195 Q C 0.912 176.770 176.000 -0.236 0.000 0.977 195 Q CA 1.196 56.907 55.803 -0.154 0.000 0.934 195 Q CB -0.194 28.479 28.738 -0.109 0.000 0.988 195 Q HN 0.680 nan 8.270 nan 0.000 0.521 196 K N 0.086 120.286 120.400 -0.334 0.000 2.240 196 K HA 0.093 4.412 4.320 -0.001 0.000 0.202 196 K C 0.871 177.007 176.600 -0.773 0.000 1.053 196 K CA 0.783 56.660 56.287 -0.684 0.000 0.973 196 K CB 0.319 32.382 32.500 -0.729 0.000 0.924 196 K HN 0.106 nan 8.250 nan 0.000 0.477 197 N N -0.084 118.369 118.700 -0.411 0.000 2.160 197 N HA 0.219 4.958 4.740 -0.001 0.000 0.226 197 N C 0.393 175.849 175.510 -0.089 0.000 1.256 197 N CA 0.064 52.990 53.050 -0.206 0.000 0.890 197 N CB 0.843 39.273 38.487 -0.095 0.000 1.116 197 N HN -0.016 nan 8.380 nan 0.000 0.517 198 L N -1.557 119.594 121.223 -0.120 0.000 3.086 198 L HA 0.541 4.880 4.340 -0.001 0.000 0.274 198 L C 0.845 177.648 176.870 -0.112 0.000 1.184 198 L CA 0.128 54.919 54.840 -0.081 0.000 1.002 198 L CB 0.807 42.818 42.059 -0.081 0.000 1.383 198 L HN 0.189 nan 8.230 nan 0.000 0.582 199 G N 0.613 109.331 108.800 -0.136 0.000 2.286 199 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.118 199 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.118 199 G C -3.069 171.751 174.900 -0.133 0.000 1.267 199 G CA -0.434 44.576 45.100 -0.149 0.000 1.171 199 G HN -0.159 nan 8.290 nan 0.000 0.465 200 P HA 0.477 nan 4.420 nan 0.000 0.284 200 P C 0.196 177.450 177.300 -0.078 0.000 1.287 200 P CA 0.245 63.296 63.100 -0.082 0.000 0.824 200 P CB 1.564 33.229 31.700 -0.059 0.000 1.180 201 S N -1.812 113.858 115.700 -0.050 0.000 2.614 201 S HA 0.504 4.973 4.470 -0.001 0.000 0.265 201 S C 1.174 175.752 174.600 -0.036 0.000 1.303 201 S CA 0.428 58.600 58.200 -0.047 0.000 1.000 201 S CB -0.133 63.049 63.200 -0.029 0.000 0.935 201 S HN 0.974 nan 8.310 nan 0.000 0.551 202 G N -0.954 107.822 108.800 -0.040 0.000 2.232 202 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.226 202 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.226 202 G C -0.094 174.783 174.900 -0.038 0.000 0.996 202 G CA -0.000 45.082 45.100 -0.030 0.000 0.626 202 G HN 1.527 nan 8.290 nan 0.000 0.509 203 V N 0.835 120.716 119.914 -0.055 0.000 2.876 203 V HA 0.847 4.966 4.120 -0.001 0.000 0.312 203 V C -0.680 175.390 176.094 -0.040 0.000 1.085 203 V CA 0.288 62.559 62.300 -0.047 0.000 0.945 203 V CB 2.381 34.151 31.823 -0.089 0.000 1.017 203 V HN 0.372 nan 8.190 nan 0.000 0.428 204 T N 4.824 119.378 114.554 -0.000 0.000 2.809 204 T HA 0.512 4.861 4.350 -0.001 0.000 0.284 204 T C -0.673 174.081 174.700 0.091 0.000 0.992 204 T CA -0.258 61.850 62.100 0.013 0.000 0.957 204 T CB 1.432 70.289 68.868 -0.017 0.000 0.942 204 T HN 0.513 nan 8.240 nan 0.000 0.439 205 V N 4.393 124.366 119.914 0.098 0.000 2.461 205 V HA 0.415 4.534 4.120 -0.001 0.000 0.275 205 V C -0.091 176.058 176.094 0.091 0.000 1.047 205 V CA -0.463 61.929 62.300 0.153 0.000 0.955 205 V CB 1.347 33.246 31.823 0.127 0.000 0.988 205 V HN 0.682 nan 8.190 nan 0.000 0.471 206 V N 6.827 126.779 119.914 0.063 0.000 2.409 206 V HA 0.479 4.598 4.120 -0.001 0.000 0.290 206 V C -0.283 175.804 176.094 -0.012 0.000 1.017 206 V CA -0.385 61.945 62.300 0.050 0.000 0.841 206 V CB 1.595 33.468 31.823 0.083 0.000 1.003 206 V HN 0.676 nan 8.190 nan 0.000 0.426 207 I N 6.090 126.646 120.570 -0.025 0.000 2.312 207 I HA 0.584 4.753 4.170 -0.001 0.000 0.290 207 I C -0.208 175.939 176.117 0.050 0.000 1.008 207 I CA -0.708 60.583 61.300 -0.015 0.000 1.226 207 I CB 1.647 39.606 38.000 -0.068 0.000 1.371 207 I HN 0.528 nan 8.210 nan 0.000 0.468 208 V N 2.650 122.611 119.914 0.079 0.000 2.735 208 V HA 0.493 4.612 4.120 -0.001 0.000 0.310 208 V C -0.314 175.747 176.094 -0.056 0.000 1.061 208 V CA -1.159 61.142 62.300 0.001 0.000 0.913 208 V CB 1.725 33.466 31.823 -0.137 0.000 1.005 208 V HN 0.700 nan 8.190 nan 0.000 0.428 209 K N 2.956 123.202 120.400 -0.257 0.000 2.402 209 K HA 0.246 4.565 4.320 -0.001 0.000 0.285 209 K C 1.005 177.401 176.600 -0.340 0.000 1.054 209 K CA -0.064 55.826 56.287 -0.660 0.000 1.001 209 K CB 0.634 32.774 32.500 -0.601 0.000 0.946 209 K HN 0.813 nan 8.250 nan 0.000 0.473 210 K N 2.092 122.320 120.400 -0.286 0.000 2.103 210 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 210 K C 1.109 177.635 176.600 -0.123 0.000 1.048 210 K CA 2.019 58.217 56.287 -0.149 0.000 0.930 210 K CB 0.033 32.472 32.500 -0.103 0.000 0.716 210 K HN 0.711 nan 8.250 nan 0.000 0.444 211 D N 0.673 120.988 120.400 -0.143 0.000 2.323 211 D HA -0.129 4.510 4.640 -0.001 0.000 0.209 211 D C 1.727 177.975 176.300 -0.087 0.000 0.973 211 D CA 0.323 54.266 54.000 -0.096 0.000 0.874 211 D CB -0.215 40.533 40.800 -0.087 0.000 0.930 211 D HN 0.062 nan 8.370 nan 0.000 0.521 212 L N -0.667 120.487 121.223 -0.115 0.000 2.201 212 L HA 0.182 4.521 4.340 -0.001 0.000 0.212 212 L C 1.189 178.020 176.870 -0.065 0.000 1.105 212 L CA 1.523 56.310 54.840 -0.089 0.000 0.775 212 L CB -0.065 41.926 42.059 -0.113 0.000 0.913 212 L HN 0.165 nan 8.230 nan 0.000 0.440 213 L N -0.391 120.790 121.223 -0.070 0.000 3.573 213 L HA 0.191 4.530 4.340 -0.001 0.000 0.335 213 L C 0.486 177.362 176.870 0.011 0.000 1.321 213 L CA -0.053 54.771 54.840 -0.027 0.000 1.009 213 L CB 0.055 42.056 42.059 -0.097 0.000 1.417 213 L HN 0.279 nan 8.230 nan 0.000 0.619 214 N N -0.856 117.838 118.700 -0.010 0.000 2.313 214 N HA 0.094 4.833 4.740 -0.001 0.000 0.207 214 N C 0.343 175.853 175.510 -0.000 0.000 1.141 214 N CA 0.353 53.404 53.050 0.000 0.000 0.830 214 N CB -0.148 38.330 38.487 -0.015 0.000 1.008 214 N HN 0.203 nan 8.380 nan 0.000 0.481 215 T N -1.191 113.366 114.554 0.004 0.000 2.823 215 T HA 0.631 4.980 4.350 -0.001 0.000 0.279 215 T C 0.191 174.893 174.700 0.004 0.000 0.998 215 T CA -0.672 61.428 62.100 0.000 0.000 0.994 215 T CB 0.693 69.560 68.868 -0.002 0.000 0.960 215 T HN 0.465 nan 8.240 nan 0.000 0.448 216 K N 1.667 122.063 120.400 -0.008 0.000 2.484 216 K HA 0.538 4.857 4.320 -0.001 0.000 0.280 216 K C -0.019 176.578 176.600 -0.004 0.000 1.013 216 K CA -0.144 56.134 56.287 -0.015 0.000 1.029 216 K CB -0.250 32.237 32.500 -0.023 0.000 0.902 216 K HN 0.752 nan 8.250 nan 0.000 0.481 217 V N 2.186 122.097 119.914 -0.005 0.000 2.328 217 V HA 0.509 4.628 4.120 -0.001 0.000 0.278 217 V C 0.779 176.869 176.094 -0.007 0.000 1.021 217 V CA -0.681 61.621 62.300 0.004 0.000 0.838 217 V CB 0.590 32.424 31.823 0.019 0.000 0.999 217 V HN 1.054 nan 8.190 nan 0.000 0.447 218 E N 3.724 123.922 120.200 -0.002 0.000 2.465 218 E HA 0.170 4.519 4.350 -0.001 0.000 0.260 218 E C 0.817 177.415 176.600 -0.003 0.000 0.980 218 E CA 0.549 56.946 56.400 -0.004 0.000 0.927 218 E CB 0.165 29.865 29.700 -0.000 0.000 0.934 218 E HN 0.907 nan 8.360 nan 0.000 0.459 219 Q N -0.567 119.228 119.800 -0.008 0.000 2.393 219 Q HA -0.156 4.183 4.340 -0.001 0.000 0.211 219 Q C -0.823 175.170 176.000 -0.011 0.000 0.653 219 Q CA 0.943 56.743 55.803 -0.006 0.000 1.331 219 Q CB -1.826 26.912 28.738 0.001 0.000 1.349 219 Q HN 0.651 nan 8.270 nan 0.000 0.824 220 V N 2.382 122.284 119.914 -0.020 0.000 2.435 220 V HA 0.429 4.549 4.120 -0.001 0.000 0.290 220 V C -1.991 174.075 176.094 -0.047 0.000 1.030 220 V CA -1.223 61.059 62.300 -0.030 0.000 0.881 220 V CB 1.520 33.323 31.823 -0.033 0.000 0.983 220 V HN 0.102 nan 8.190 nan 0.000 0.445 221 P HA 0.056 nan 4.420 nan 0.000 0.264 221 P C 1.123 178.369 177.300 -0.090 0.000 1.183 221 P CA 0.328 63.398 63.100 -0.050 0.000 0.763 221 P CB 0.417 32.097 31.700 -0.033 0.000 0.807 222 T N 1.985 116.474 114.554 -0.108 0.000 2.653 222 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 222 T C 1.694 176.213 174.700 -0.302 0.000 1.035 222 T CA 1.441 63.410 62.100 -0.217 0.000 1.154 222 T CB -0.445 68.298 68.868 -0.208 0.000 0.862 222 T HN 0.389 nan 8.240 nan 0.000 0.441 223 M N 0.324 119.829 119.600 -0.159 0.000 2.374 223 M HA 0.139 4.618 4.480 -0.001 0.000 0.264 223 M C 1.704 178.021 176.300 0.029 0.000 1.067 223 M CA 1.081 56.358 55.300 -0.039 0.000 1.103 223 M CB -0.853 31.790 32.600 0.071 0.000 1.402 223 M HN 0.280 nan 8.290 nan 0.000 0.444 224 L N -0.886 120.291 121.223 -0.078 0.000 2.640 224 L HA 0.107 4.446 4.340 -0.001 0.000 0.230 224 L C 0.397 177.143 176.870 -0.206 0.000 1.123 224 L CA -0.104 54.660 54.840 -0.126 0.000 0.900 224 L CB 0.083 42.082 42.059 -0.100 0.000 1.146 224 L HN 0.201 nan 8.230 nan 0.000 0.484 225 Q N -0.885 118.801 119.800 -0.190 0.000 2.274 225 Q HA 0.119 4.458 4.340 -0.001 0.000 0.256 225 Q C 0.125 176.031 176.000 -0.156 0.000 0.927 225 Q CA -0.312 55.384 55.803 -0.178 0.000 0.939 225 Q CB 1.062 29.708 28.738 -0.153 0.000 1.201 225 Q HN 0.171 nan 8.270 nan 0.000 0.426 226 Y N 1.304 121.619 120.300 0.024 0.000 2.256 226 Y HA -0.312 4.237 4.550 -0.002 0.000 0.288 226 Y C 2.247 178.153 175.900 0.011 0.000 1.155 226 Y CA 1.313 59.448 58.100 0.058 0.000 1.203 226 Y CB -0.077 38.392 38.460 0.014 0.000 0.980 226 Y HN 0.818 nan 8.280 nan 0.000 0.530 227 A N -0.346 122.525 122.820 0.085 0.000 1.940 227 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 227 A C 2.265 179.801 177.584 -0.081 0.000 1.176 227 A CA 2.271 54.312 52.037 0.008 0.000 0.631 227 A CB -1.225 17.764 19.000 -0.018 0.000 0.814 227 A HN 0.422 nan 8.150 nan 0.000 0.446 228 T N -0.596 113.820 114.554 -0.229 0.000 2.684 228 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 228 T C 1.794 176.261 174.700 -0.388 0.000 1.036 228 T CA 1.693 63.520 62.100 -0.455 0.000 1.148 228 T CB -0.479 67.876 68.868 -0.855 0.000 0.863 228 T HN 0.668 nan 8.240 nan 0.000 0.436 229 H N 0.179 119.225 119.070 -0.040 0.000 2.436 229 H HA 0.189 4.744 4.556 -0.002 0.000 0.294 229 H C 2.396 177.758 175.328 0.058 0.000 1.048 229 H CA 0.720 56.791 56.048 0.038 0.000 1.353 229 H CB -0.292 29.497 29.762 0.045 0.000 1.414 229 H HN 0.342 nan 8.280 nan 0.000 0.536 230 I N 1.086 121.738 120.570 0.136 0.000 2.142 230 I HA -0.243 3.926 4.170 -0.001 0.000 0.240 230 I C 2.543 178.695 176.117 0.059 0.000 1.078 230 I CA 1.171 62.523 61.300 0.086 0.000 1.343 230 I CB -0.147 37.889 38.000 0.062 0.000 1.046 230 I HN 0.081 nan 8.210 nan 0.000 0.405 231 K N 0.560 120.979 120.400 0.031 0.000 2.103 231 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 231 K C 1.945 178.580 176.600 0.057 0.000 1.048 231 K CA 1.899 58.203 56.287 0.028 0.000 0.930 231 K CB -0.195 32.306 32.500 0.001 0.000 0.716 231 K HN 0.418 nan 8.250 nan 0.000 0.444 232 S N 0.157 115.908 115.700 0.084 0.000 2.577 232 S HA -0.006 4.463 4.470 -0.001 0.000 0.219 232 S C 0.088 174.777 174.600 0.147 0.000 0.962 232 S CA 0.122 58.399 58.200 0.127 0.000 0.921 232 S CB 0.160 63.478 63.200 0.198 0.000 0.789 232 S HN 0.256 nan 8.310 nan 0.000 0.497 233 D N 1.444 121.929 120.400 0.142 0.000 2.689 233 D HA -0.201 4.439 4.640 -0.001 0.000 0.237 233 D C 0.108 176.575 176.300 0.278 0.000 1.148 233 D CA 0.883 54.992 54.000 0.181 0.000 0.656 233 D CB -2.107 38.801 40.800 0.181 0.000 1.050 233 D HN 0.451 nan 8.370 nan 0.000 0.426 234 S N -1.954 113.915 115.700 0.281 0.000 3.561 234 S HA -0.252 4.217 4.470 -0.001 0.000 0.318 234 S C 0.920 175.730 174.600 0.350 0.000 1.181 234 S CA 0.900 59.309 58.200 0.348 0.000 0.916 234 S CB -1.378 62.029 63.200 0.346 0.000 0.966 234 S HN 0.611 nan 8.310 nan 0.000 0.550 235 L N -0.541 120.847 121.223 0.275 0.000 3.202 235 L HA 0.300 4.639 4.340 -0.001 0.000 0.278 235 L C 1.403 178.399 176.870 0.209 0.000 1.268 235 L CA -0.255 54.715 54.840 0.217 0.000 1.034 235 L CB -0.068 42.076 42.059 0.142 0.000 1.407 235 L HN 0.388 nan 8.230 nan 0.000 0.581 236 Y N 2.132 122.515 120.300 0.138 0.000 2.114 236 Y HA -0.163 4.387 4.550 -0.001 0.000 0.284 236 Y C 1.461 177.402 175.900 0.069 0.000 1.143 236 Y CA 1.508 59.651 58.100 0.072 0.000 1.135 236 Y CB 0.257 38.717 38.460 -0.001 0.000 0.980 236 Y HN 0.491 nan 8.280 nan 0.000 0.499 237 N N -1.424 117.291 118.700 0.025 0.000 3.100 237 N HA 0.149 4.888 4.740 -0.001 0.000 0.344 237 N C -1.022 174.410 175.510 -0.131 0.000 1.413 237 N CA -0.257 52.718 53.050 -0.125 0.000 0.752 237 N CB 0.394 38.853 38.487 -0.046 0.000 1.519 237 N HN -0.067 nan 8.380 nan 0.000 0.620 238 T N 2.435 116.851 114.554 -0.231 0.000 2.799 238 T HA 0.277 4.626 4.350 -0.001 0.000 0.296 238 T C -2.100 172.429 174.700 -0.285 0.000 0.947 238 T CA -0.453 61.354 62.100 -0.489 0.000 1.141 238 T CB 0.485 69.108 68.868 -0.408 0.000 0.891 238 T HN 0.456 nan 8.240 nan 0.000 0.533 239 P HA 0.277 nan 4.420 nan 0.000 0.276 239 P C -2.712 174.531 177.300 -0.094 0.000 1.261 239 P CA -2.055 61.006 63.100 -0.065 0.000 0.800 239 P CB -0.111 31.651 31.700 0.104 0.000 1.066 240 P HA 0.034 nan 4.420 nan 0.000 0.260 240 P C 1.046 178.349 177.300 0.006 0.000 1.651 240 P CA 0.055 63.144 63.100 -0.018 0.000 1.139 240 P CB -0.492 31.205 31.700 -0.005 0.000 1.756 241 T N -0.505 114.013 114.554 -0.061 0.000 2.746 241 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 241 T C 1.446 176.222 174.700 0.126 0.000 1.039 241 T CA 0.777 62.847 62.100 -0.049 0.000 1.142 241 T CB -1.058 67.577 68.868 -0.388 0.000 0.866 241 T HN 0.108 nan 8.240 nan 0.000 0.444 242 F N 2.101 122.027 119.950 -0.040 0.000 2.234 242 F HA 0.074 4.600 4.527 -0.002 0.000 0.299 242 F C 2.561 178.398 175.800 0.062 0.000 1.087 242 F CA 0.811 58.814 58.000 0.004 0.000 1.340 242 F CB -0.441 38.529 39.000 -0.050 0.000 1.031 242 F HN 0.116 nan 8.300 nan 0.000 0.500 243 S N 0.589 116.306 115.700 0.028 0.000 2.368 243 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 243 S C 2.141 176.623 174.600 -0.197 0.000 1.029 243 S CA 1.507 59.649 58.200 -0.097 0.000 0.988 243 S CB -0.405 62.766 63.200 -0.049 0.000 0.838 243 S HN 0.375 nan 8.310 nan 0.000 0.462 244 I N 0.243 120.728 120.570 -0.141 0.000 2.315 244 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 244 I C 2.239 178.220 176.117 -0.226 0.000 1.117 244 I CA 1.229 62.365 61.300 -0.273 0.000 1.404 244 I CB -0.373 37.531 38.000 -0.159 0.000 1.071 244 I HN 0.327 nan 8.210 nan 0.000 0.419 245 Y N 1.448 121.602 120.300 -0.243 0.000 2.097 245 Y HA -0.308 4.242 4.550 -0.001 0.000 0.282 245 Y C 2.586 178.261 175.900 -0.375 0.000 1.152 245 Y CA 1.778 59.696 58.100 -0.303 0.000 1.136 245 Y CB -0.139 38.104 38.460 -0.362 0.000 0.975 245 Y HN -0.010 nan 8.280 nan 0.000 0.498 246 M N -0.307 118.932 119.600 -0.602 0.000 2.159 246 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 246 M C 2.261 178.307 176.300 -0.423 0.000 1.063 246 M CA 1.276 56.210 55.300 -0.611 0.000 1.110 246 M CB -1.403 30.902 32.600 -0.490 0.000 1.374 246 M HN 0.537 nan 8.290 nan 0.000 0.411 247 L N 0.561 121.571 121.223 -0.355 0.000 2.012 247 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 247 L C 2.651 179.367 176.870 -0.256 0.000 1.073 247 L CA 1.911 56.579 54.840 -0.286 0.000 0.748 247 L CB -0.729 41.125 42.059 -0.342 0.000 0.891 247 L HN 0.186 nan 8.230 nan 0.000 0.431 248 R N 0.047 120.367 120.500 -0.301 0.000 2.096 248 R HA -0.205 4.134 4.340 -0.001 0.000 0.240 248 R C 2.031 178.206 176.300 -0.208 0.000 1.139 248 R CA 2.058 58.022 56.100 -0.225 0.000 0.952 248 R CB -0.845 29.324 30.300 -0.218 0.000 0.854 248 R HN 0.503 nan 8.270 nan 0.000 0.436 249 N N 0.041 118.538 118.700 -0.337 0.000 2.166 249 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 249 N C 1.797 177.242 175.510 -0.108 0.000 1.019 249 N CA 1.170 54.062 53.050 -0.263 0.000 0.856 249 N CB -0.329 37.914 38.487 -0.406 0.000 0.993 249 N HN 0.039 nan 8.380 nan 0.000 0.426 250 V N 1.121 120.961 119.914 -0.123 0.000 2.379 250 V HA -0.108 4.011 4.120 -0.001 0.000 0.245 250 V C 2.274 178.449 176.094 0.135 0.000 1.044 250 V CA 1.002 63.304 62.300 0.004 0.000 1.036 250 V CB -0.480 31.306 31.823 -0.062 0.000 0.664 250 V HN 0.234 nan 8.190 nan 0.000 0.453 251 L N -0.273 120.969 121.223 0.031 0.000 2.042 251 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 251 L C 2.412 179.306 176.870 0.040 0.000 1.076 251 L CA 1.675 56.536 54.840 0.034 0.000 0.749 251 L CB -0.762 41.290 42.059 -0.011 0.000 0.893 251 L HN 0.341 nan 8.230 nan 0.000 0.432 252 D N -0.796 119.624 120.400 0.032 0.000 2.123 252 D HA -0.247 4.392 4.640 -0.001 0.000 0.196 252 D C 1.758 178.101 176.300 0.072 0.000 0.992 252 D CA 1.204 55.224 54.000 0.033 0.000 0.833 252 D CB -0.144 40.669 40.800 0.022 0.000 0.954 252 D HN 0.460 nan 8.370 nan 0.000 0.455 253 W N 1.498 122.764 121.300 -0.057 0.000 2.381 253 W HA -0.084 4.575 4.660 -0.002 0.000 0.301 253 W C 2.067 178.567 176.519 -0.031 0.000 1.205 253 W CA 0.999 58.318 57.345 -0.042 0.000 1.285 253 W CB -0.438 28.993 29.460 -0.049 0.000 1.133 253 W HN -0.126 nan 8.180 nan 0.000 0.521 254 I N 0.967 121.443 120.570 -0.156 0.000 2.226 254 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 254 I C 2.558 178.490 176.117 -0.308 0.000 1.100 254 I CA 1.920 62.983 61.300 -0.395 0.000 1.374 254 I CB -0.751 37.187 38.000 -0.104 0.000 1.057 254 I HN -0.018 nan 8.210 nan 0.000 0.413 255 K N 1.030 121.333 120.400 -0.161 0.000 2.057 255 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 255 K C 1.643 178.152 176.600 -0.151 0.000 1.049 255 K CA 1.889 58.102 56.287 -0.124 0.000 0.931 255 K CB -0.036 32.425 32.500 -0.065 0.000 0.714 255 K HN 0.182 nan 8.250 nan 0.000 0.440 256 D N 0.581 120.881 120.400 -0.167 0.000 2.178 256 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 256 D C 1.433 177.608 176.300 -0.208 0.000 0.980 256 D CA 0.903 54.814 54.000 -0.149 0.000 0.842 256 D CB 0.047 40.788 40.800 -0.099 0.000 0.948 256 D HN 0.171 nan 8.370 nan 0.000 0.472 257 L N -0.986 120.022 121.223 -0.358 0.000 2.591 257 L HA 0.270 4.609 4.340 -0.001 0.000 0.228 257 L C 1.596 178.332 176.870 -0.223 0.000 1.133 257 L CA 0.531 55.171 54.840 -0.333 0.000 0.880 257 L CB 0.093 41.818 42.059 -0.557 0.000 1.033 257 L HN 0.168 nan 8.230 nan 0.000 0.450 258 G N -2.307 106.382 108.800 -0.184 0.000 2.159 258 G HA2 0.138 4.097 3.960 -0.001 0.000 0.170 258 G HA3 0.138 4.097 3.960 -0.001 0.000 0.170 258 G C 0.716 175.548 174.900 -0.113 0.000 1.007 258 G CA -0.272 44.755 45.100 -0.121 0.000 0.672 258 G HN 0.774 nan 8.290 nan 0.000 0.507 259 G N -0.661 108.052 108.800 -0.145 0.000 2.693 259 G HA2 0.276 4.235 3.960 -0.001 0.000 0.226 259 G HA3 0.276 4.235 3.960 -0.001 0.000 0.226 259 G C 1.259 176.106 174.900 -0.089 0.000 1.354 259 G CA 1.337 46.373 45.100 -0.107 0.000 0.873 259 G HN 1.853 nan 8.290 nan 0.000 0.562 260 A N -1.175 121.613 122.820 -0.053 0.000 1.972 260 A HA 0.108 4.427 4.320 -0.001 0.000 0.219 260 A C 2.125 179.698 177.584 -0.018 0.000 1.169 260 A CA 2.538 54.558 52.037 -0.028 0.000 0.635 260 A CB -0.470 18.523 19.000 -0.011 0.000 0.810 260 A HN 0.847 nan 8.150 nan 0.000 0.446 261 E N 0.044 120.230 120.200 -0.023 0.000 2.072 261 E HA 0.089 4.438 4.350 -0.001 0.000 0.190 261 E C 2.187 178.776 176.600 -0.020 0.000 0.982 261 E CA 1.189 57.582 56.400 -0.012 0.000 0.803 261 E CB -0.443 29.249 29.700 -0.012 0.000 0.755 261 E HN 0.553 nan 8.360 nan 0.000 0.453 262 A N 0.666 123.461 122.820 -0.043 0.000 1.929 262 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 262 A C 2.121 179.675 177.584 -0.050 0.000 1.176 262 A CA 0.870 52.876 52.037 -0.051 0.000 0.628 262 A CB -0.353 18.598 19.000 -0.082 0.000 0.816 262 A HN 0.222 nan 8.150 nan 0.000 0.444 263 I N -0.015 120.518 120.570 -0.062 0.000 2.439 263 I HA -0.049 4.120 4.170 -0.001 0.000 0.251 263 I C 2.537 178.663 176.117 0.015 0.000 1.139 263 I CA 0.683 61.958 61.300 -0.041 0.000 1.438 263 I CB -0.811 37.156 38.000 -0.056 0.000 1.085 263 I HN 0.290 nan 8.210 nan 0.000 0.427 264 A N 0.210 123.041 122.820 0.019 0.000 1.908 264 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 264 A C 2.463 180.070 177.584 0.038 0.000 1.181 264 A CA 2.032 54.093 52.037 0.040 0.000 0.627 264 A CB -0.670 18.353 19.000 0.037 0.000 0.818 264 A HN 0.461 nan 8.150 nan 0.000 0.445 265 K N -0.763 119.650 120.400 0.022 0.000 2.026 265 K HA -0.264 4.055 4.320 -0.001 0.000 0.208 265 K C 2.311 178.931 176.600 0.033 0.000 1.048 265 K CA 1.871 58.172 56.287 0.023 0.000 0.929 265 K CB -0.186 32.319 32.500 0.009 0.000 0.713 265 K HN 0.471 nan 8.250 nan 0.000 0.439 266 Q N 0.917 120.736 119.800 0.031 0.000 2.061 266 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 266 Q C 1.666 177.707 176.000 0.069 0.000 0.984 266 Q CA 2.057 57.888 55.803 0.048 0.000 0.846 266 Q CB -0.093 28.674 28.738 0.048 0.000 0.902 266 Q HN 0.350 nan 8.270 nan 0.000 0.421 267 N N 0.194 118.940 118.700 0.076 0.000 2.188 267 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 267 N C 1.465 177.032 175.510 0.094 0.000 1.018 267 N CA 1.452 54.559 53.050 0.095 0.000 0.858 267 N CB -0.144 38.406 38.487 0.105 0.000 0.989 267 N HN 0.445 nan 8.380 nan 0.000 0.426 268 E N 0.845 121.094 120.200 0.081 0.000 2.077 268 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 268 E C 1.679 178.328 176.600 0.082 0.000 0.989 268 E CA 0.899 57.349 56.400 0.082 0.000 0.800 268 E CB -0.030 29.706 29.700 0.060 0.000 0.746 268 E HN 0.483 nan 8.360 nan 0.000 0.452 269 E N 0.925 121.165 120.200 0.067 0.000 2.051 269 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 269 E C 1.990 178.631 176.600 0.068 0.000 0.991 269 E CA 1.100 57.536 56.400 0.061 0.000 0.799 269 E CB 0.036 29.766 29.700 0.049 0.000 0.748 269 E HN 0.184 nan 8.360 nan 0.000 0.449 270 K N 0.758 121.202 120.400 0.075 0.000 2.026 270 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 270 K C 2.312 178.952 176.600 0.067 0.000 1.048 270 K CA 1.207 57.539 56.287 0.075 0.000 0.929 270 K CB -0.247 32.306 32.500 0.088 0.000 0.713 270 K HN 0.040 nan 8.250 nan 0.000 0.439 271 A N 2.330 125.204 122.820 0.090 0.000 1.908 271 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 271 A C 2.165 179.841 177.584 0.153 0.000 1.181 271 A CA 1.753 53.855 52.037 0.108 0.000 0.627 271 A CB -0.462 18.673 19.000 0.226 0.000 0.818 271 A HN 0.279 nan 8.150 nan 0.000 0.445 272 K N -0.410 120.082 120.400 0.153 0.000 2.103 272 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 272 K C 1.758 178.406 176.600 0.080 0.000 1.048 272 K CA 1.554 57.924 56.287 0.139 0.000 0.930 272 K CB -0.327 32.226 32.500 0.089 0.000 0.716 272 K HN 0.547 nan 8.250 nan 0.000 0.444 273 I N 0.746 121.340 120.570 0.040 0.000 2.226 273 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 273 I C 2.075 178.162 176.117 -0.050 0.000 1.100 273 I CA 1.233 62.536 61.300 0.005 0.000 1.374 273 I CB -0.154 37.853 38.000 0.012 0.000 1.057 273 I HN 0.178 nan 8.210 nan 0.000 0.413 274 I N -0.826 119.682 120.570 -0.103 0.000 2.277 274 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 274 I C 2.353 178.314 176.117 -0.259 0.000 1.094 274 I CA 1.448 62.599 61.300 -0.248 0.000 1.393 274 I CB -0.519 37.271 38.000 -0.351 0.000 1.078 274 I HN 0.116 nan 8.210 nan 0.000 0.417 275 Y N 1.307 121.558 120.300 -0.081 0.000 2.224 275 Y HA -0.265 4.284 4.550 -0.001 0.000 0.289 275 Y C 2.368 178.228 175.900 -0.066 0.000 1.146 275 Y CA 1.081 59.138 58.100 -0.072 0.000 1.182 275 Y CB -0.297 38.146 38.460 -0.028 0.000 0.983 275 Y HN 0.187 nan 8.280 nan 0.000 0.524 276 D N -0.731 119.727 120.400 0.096 0.000 2.149 276 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 276 D C 2.083 178.385 176.300 0.003 0.000 0.990 276 D CA 1.810 55.837 54.000 0.043 0.000 0.839 276 D CB -0.561 40.257 40.800 0.030 0.000 0.948 276 D HN 0.281 nan 8.370 nan 0.000 0.460 277 T N 0.884 115.407 114.554 -0.051 0.000 2.746 277 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 277 T C 2.228 176.887 174.700 -0.068 0.000 1.039 277 T CA 0.598 62.646 62.100 -0.086 0.000 1.142 277 T CB -0.199 68.556 68.868 -0.187 0.000 0.866 277 T HN 0.172 nan 8.240 nan 0.000 0.444 278 I N 1.301 121.799 120.570 -0.120 0.000 2.179 278 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 278 I C 2.166 178.319 176.117 0.060 0.000 1.088 278 I CA 1.267 62.540 61.300 -0.045 0.000 1.357 278 I CB -0.303 37.647 38.000 -0.083 0.000 1.051 278 I HN 0.123 nan 8.210 nan 0.000 0.409 279 D N 0.318 120.749 120.400 0.051 0.000 2.269 279 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 279 D C 1.768 178.094 176.300 0.043 0.000 0.963 279 D CA 0.830 54.862 54.000 0.053 0.000 0.864 279 D CB -0.099 40.730 40.800 0.047 0.000 0.936 279 D HN 0.311 nan 8.370 nan 0.000 0.505 280 E N 0.030 120.253 120.200 0.039 0.000 2.463 280 E HA 0.017 4.366 4.350 -0.001 0.000 0.193 280 E C 1.335 177.960 176.600 0.043 0.000 1.041 280 E CA 0.050 56.469 56.400 0.031 0.000 0.879 280 E CB 0.280 29.991 29.700 0.018 0.000 0.997 280 E HN 0.180 nan 8.360 nan 0.000 0.478 281 S N 0.707 116.455 115.700 0.081 0.000 2.650 281 S HA -0.053 4.416 4.470 -0.001 0.000 0.219 281 S C 0.842 175.492 174.600 0.083 0.000 0.960 281 S CA 0.022 58.285 58.200 0.106 0.000 0.925 281 S CB -0.320 63.036 63.200 0.260 0.000 0.775 281 S HN 0.130 nan 8.310 nan 0.000 0.525 282 N N 1.138 119.873 118.700 0.059 0.000 2.716 282 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 282 N C 0.829 176.372 175.510 0.056 0.000 1.033 282 N CA 1.218 54.296 53.050 0.046 0.000 0.727 282 N CB -1.657 36.848 38.487 0.030 0.000 0.950 282 N HN 1.161 nan 8.380 nan 0.000 0.541 283 G N -1.443 107.395 108.800 0.063 0.000 2.179 283 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.260 283 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.260 283 G C 0.696 175.604 174.900 0.012 0.000 0.977 283 G CA 0.481 45.605 45.100 0.040 0.000 0.641 283 G HN 0.534 nan 8.290 nan 0.000 0.533 284 F N 0.559 120.423 119.950 -0.143 0.000 2.171 284 F HA 0.280 4.806 4.527 -0.002 0.000 0.300 284 F C 1.119 176.636 175.800 -0.471 0.000 1.090 284 F CA 1.184 58.991 58.000 -0.322 0.000 1.293 284 F CB 0.077 38.820 39.000 -0.428 0.000 1.013 284 F HN 0.258 nan 8.300 nan 0.000 0.486 285 Y N -0.584 119.781 120.300 0.108 0.000 2.393 285 Y HA 0.543 5.092 4.550 -0.001 0.000 0.341 285 Y C -0.635 175.278 175.900 0.022 0.000 0.988 285 Y CA -1.343 56.763 58.100 0.011 0.000 1.078 285 Y CB 1.636 40.017 38.460 -0.131 0.000 1.203 285 Y HN -0.477 nan 8.280 nan 0.000 0.453 286 V N 2.747 122.789 119.914 0.214 0.000 2.443 286 V HA 0.527 4.646 4.120 -0.001 0.000 0.293 286 V C 0.311 176.542 176.094 0.228 0.000 1.021 286 V CA -0.990 61.407 62.300 0.161 0.000 0.848 286 V CB 1.465 33.349 31.823 0.100 0.000 0.998 286 V HN 0.983 nan 8.190 nan 0.000 0.424 287 G N 1.039 109.965 108.800 0.210 0.000 2.442 287 G HA2 0.241 4.200 3.960 -0.001 0.000 0.249 287 G HA3 0.241 4.200 3.960 -0.001 0.000 0.249 287 G C 0.540 175.584 174.900 0.239 0.000 1.263 287 G CA 0.074 45.336 45.100 0.271 0.000 0.846 287 G HN 0.960 nan 8.290 nan 0.000 0.555 288 H N 2.023 121.210 119.070 0.195 0.000 2.357 288 H HA 0.201 4.756 4.556 -0.001 0.000 0.301 288 H C 1.856 177.278 175.328 0.157 0.000 1.082 288 H CA 1.376 57.525 56.048 0.168 0.000 1.342 288 H CB 0.013 29.888 29.762 0.189 0.000 1.389 288 H HN 0.616 nan 8.280 nan 0.000 0.511 289 A N 0.894 123.805 122.820 0.153 0.000 2.371 289 A HA 0.147 4.466 4.320 -0.001 0.000 0.257 289 A C -0.001 177.570 177.584 -0.022 0.000 1.089 289 A CA -0.443 51.626 52.037 0.053 0.000 0.794 289 A CB 0.179 19.268 19.000 0.149 0.000 1.029 289 A HN 0.647 nan 8.150 nan 0.000 0.488 290 E N 0.866 121.031 120.200 -0.059 0.000 2.398 290 E HA 0.024 4.373 4.350 -0.001 0.000 0.263 290 E C 0.467 177.023 176.600 -0.074 0.000 1.046 290 E CA -0.136 56.226 56.400 -0.064 0.000 0.908 290 E CB 0.720 30.380 29.700 -0.067 0.000 0.963 290 E HN 0.637 nan 8.360 nan 0.000 0.431 291 K N 1.549 121.896 120.400 -0.089 0.000 2.103 291 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 291 K C 1.885 178.403 176.600 -0.136 0.000 1.048 291 K CA 1.319 57.527 56.287 -0.132 0.000 0.930 291 K CB -0.195 32.238 32.500 -0.112 0.000 0.716 291 K HN 0.668 nan 8.250 nan 0.000 0.444 292 G N -0.328 108.410 108.800 -0.105 0.000 2.625 292 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.214 292 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.214 292 G C 1.022 175.862 174.900 -0.099 0.000 1.132 292 G CA 0.468 45.505 45.100 -0.104 0.000 0.782 292 G HN 0.147 nan 8.290 nan 0.000 0.538 293 S N -0.577 115.073 115.700 -0.082 0.000 2.701 293 S HA 0.255 4.724 4.470 -0.001 0.000 0.242 293 S C 0.795 175.390 174.600 -0.007 0.000 1.025 293 S CA -0.675 57.497 58.200 -0.047 0.000 1.016 293 S CB 0.599 63.783 63.200 -0.028 0.000 0.977 293 S HN 0.310 nan 8.310 nan 0.000 0.546 294 R N 2.531 122.989 120.500 -0.070 0.000 2.502 294 R HA 0.114 4.453 4.340 -0.001 0.000 0.292 294 R C 0.458 176.801 176.300 0.072 0.000 0.998 294 R CA 0.157 56.218 56.100 -0.066 0.000 1.056 294 R CB 0.318 30.315 30.300 -0.504 0.000 0.939 294 R HN 0.175 nan 8.270 nan 0.000 0.411 295 S N 2.681 118.513 115.700 0.221 0.000 2.576 295 S HA 0.090 4.559 4.470 -0.001 0.000 0.276 295 S C 1.226 175.997 174.600 0.284 0.000 1.339 295 S CA -0.601 57.739 58.200 0.233 0.000 1.039 295 S CB 0.597 63.940 63.200 0.238 0.000 0.902 295 S HN 0.575 nan 8.310 nan 0.000 0.516 296 L N 3.820 125.171 121.223 0.214 0.000 2.567 296 L HA 0.128 4.467 4.340 -0.001 0.000 0.225 296 L C 1.764 178.723 176.870 0.149 0.000 1.119 296 L CA 0.143 55.106 54.840 0.205 0.000 0.871 296 L CB -0.183 41.972 42.059 0.160 0.000 1.036 296 L HN 0.659 nan 8.230 nan 0.000 0.459 297 M N -0.990 118.690 119.600 0.133 0.000 2.653 297 M HA 0.167 4.646 4.480 -0.001 0.000 0.259 297 M C -0.240 175.997 176.300 -0.105 0.000 1.244 297 M CA 0.685 56.008 55.300 0.039 0.000 1.163 297 M CB -0.107 32.595 32.600 0.170 0.000 1.309 297 M HN 0.116 nan 8.290 nan 0.000 0.509 298 N N 0.088 118.802 118.700 0.024 0.000 2.519 298 N HA 0.356 5.095 4.740 -0.001 0.000 0.286 298 N C -1.251 174.315 175.510 0.093 0.000 1.079 298 N CA -0.198 52.862 53.050 0.016 0.000 0.878 298 N CB 2.756 41.288 38.487 0.076 0.000 1.375 298 N HN -0.224 nan 8.380 nan 0.000 0.514 299 V N 1.836 121.774 119.914 0.041 0.000 2.334 299 V HA 0.412 4.531 4.120 -0.001 0.000 0.267 299 V C 0.186 176.379 176.094 0.165 0.000 1.040 299 V CA -0.513 61.809 62.300 0.037 0.000 0.866 299 V CB 0.495 32.181 31.823 -0.229 0.000 1.019 299 V HN 0.763 nan 8.190 nan 0.000 0.468 300 T N 3.275 117.966 114.554 0.229 0.000 2.829 300 T HA 0.851 5.201 4.350 -0.001 0.000 0.282 300 T C -0.708 174.184 174.700 0.320 0.000 0.990 300 T CA -0.513 61.695 62.100 0.180 0.000 1.028 300 T CB 1.278 70.226 68.868 0.134 0.000 0.951 300 T HN 0.577 nan 8.240 nan 0.000 0.460 301 F N -0.506 119.462 119.950 0.031 0.000 2.713 301 F HA 0.701 5.227 4.527 -0.002 0.000 0.311 301 F C -1.383 174.427 175.800 0.017 0.000 1.141 301 F CA -1.296 56.728 58.000 0.040 0.000 0.939 301 F CB 1.376 40.372 39.000 -0.007 0.000 1.325 301 F HN 0.472 nan 8.300 nan 0.000 0.453 302 N N 1.065 119.879 118.700 0.190 0.000 2.265 302 N HA 0.606 5.345 4.740 -0.001 0.000 0.300 302 N C -1.318 174.262 175.510 0.117 0.000 1.148 302 N CA -0.457 52.629 53.050 0.061 0.000 0.772 302 N CB 2.690 41.197 38.487 0.033 0.000 1.434 302 N HN 0.446 nan 8.380 nan 0.000 0.481 303 L N 1.211 122.426 121.223 -0.013 0.000 2.543 303 L HA 0.369 4.709 4.340 -0.001 0.000 0.231 303 L C 2.157 178.902 176.870 -0.208 0.000 1.194 303 L CA 0.011 54.729 54.840 -0.203 0.000 0.823 303 L CB 0.257 42.153 42.059 -0.272 0.000 1.374 303 L HN 0.421 nan 8.230 nan 0.000 0.507 304 R N -0.411 119.895 120.500 -0.324 0.000 2.189 304 R HA -0.017 4.322 4.340 -0.001 0.000 0.218 304 R C -0.509 175.721 176.300 -0.116 0.000 1.074 304 R CA 0.765 56.746 56.100 -0.198 0.000 0.991 304 R CB -0.275 29.890 30.300 -0.225 0.000 0.883 304 R HN 0.837 nan 8.270 nan 0.000 0.457 305 N N -2.402 116.236 118.700 -0.104 0.000 2.934 305 N HA -0.021 4.718 4.740 -0.001 0.000 0.253 305 N C -0.115 175.375 175.510 -0.033 0.000 1.466 305 N CA -0.738 52.281 53.050 -0.053 0.000 0.858 305 N CB 0.614 39.078 38.487 -0.039 0.000 1.459 305 N HN -0.303 nan 8.380 nan 0.000 0.532 306 E N -0.094 120.097 120.200 -0.016 0.000 2.208 306 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 306 E C 1.309 177.915 176.600 0.011 0.000 0.988 306 E CA 1.522 57.917 56.400 -0.007 0.000 0.828 306 E CB 0.001 29.698 29.700 -0.006 0.000 0.763 306 E HN 0.729 nan 8.360 nan 0.000 0.478 307 E N 0.170 120.381 120.200 0.017 0.000 2.051 307 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 307 E C 1.958 178.606 176.600 0.080 0.000 0.991 307 E CA 1.511 57.936 56.400 0.042 0.000 0.799 307 E CB -0.381 29.342 29.700 0.038 0.000 0.748 307 E HN 0.399 nan 8.360 nan 0.000 0.449 308 L N 0.687 121.954 121.223 0.073 0.000 2.083 308 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 308 L C 2.363 179.323 176.870 0.149 0.000 1.083 308 L CA 0.921 55.854 54.840 0.155 0.000 0.752 308 L CB -0.551 41.533 42.059 0.042 0.000 0.899 308 L HN 0.236 nan 8.230 nan 0.000 0.433 309 N N 0.079 118.814 118.700 0.058 0.000 2.036 309 N HA -0.241 4.498 4.740 -0.001 0.000 0.195 309 N C 1.879 177.433 175.510 0.074 0.000 1.037 309 N CA 1.512 54.592 53.050 0.050 0.000 0.855 309 N CB -0.215 38.270 38.487 -0.003 0.000 1.033 309 N HN 0.421 nan 8.380 nan 0.000 0.423 310 Q N 0.185 120.018 119.800 0.056 0.000 2.119 310 Q HA -0.087 4.252 4.340 -0.001 0.000 0.201 310 Q C 2.043 178.074 176.000 0.051 0.000 0.972 310 Q CA 1.017 56.843 55.803 0.039 0.000 0.847 310 Q CB -0.087 28.671 28.738 0.033 0.000 0.903 310 Q HN 0.555 nan 8.270 nan 0.000 0.433 311 Q N -0.202 119.668 119.800 0.118 0.000 2.119 311 Q HA -0.163 4.176 4.340 -0.001 0.000 0.201 311 Q C 1.827 177.840 176.000 0.021 0.000 0.972 311 Q CA 1.195 57.101 55.803 0.170 0.000 0.847 311 Q CB -0.263 28.700 28.738 0.375 0.000 0.903 311 Q HN 0.295 nan 8.270 nan 0.000 0.433 312 F N 1.636 121.383 119.950 -0.338 0.000 2.075 312 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 312 F C 1.778 177.352 175.800 -0.377 0.000 1.113 312 F CA 1.315 58.825 58.000 -0.816 0.000 1.218 312 F CB -0.195 38.403 39.000 -0.671 0.000 0.984 312 F HN -0.067 nan 8.300 nan 0.000 0.472 313 L N -0.066 121.009 121.223 -0.246 0.000 2.131 313 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 313 L C 2.726 179.462 176.870 -0.225 0.000 1.092 313 L CA 1.055 55.726 54.840 -0.282 0.000 0.759 313 L CB -1.075 40.928 42.059 -0.092 0.000 0.903 313 L HN 0.302 nan 8.230 nan 0.000 0.435 314 A N 0.222 122.960 122.820 -0.136 0.000 1.929 314 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 314 A C 2.303 179.840 177.584 -0.079 0.000 1.176 314 A CA 1.759 53.755 52.037 -0.068 0.000 0.628 314 A CB -0.308 18.687 19.000 -0.009 0.000 0.816 314 A HN 0.269 nan 8.150 nan 0.000 0.444 315 K N 0.394 120.717 120.400 -0.129 0.000 2.057 315 K HA 0.018 4.337 4.320 -0.001 0.000 0.207 315 K C 1.959 178.474 176.600 -0.141 0.000 1.049 315 K CA 1.648 57.882 56.287 -0.088 0.000 0.931 315 K CB -0.516 31.959 32.500 -0.041 0.000 0.714 315 K HN 0.282 nan 8.250 nan 0.000 0.440 316 A N 1.573 124.169 122.820 -0.373 0.000 1.883 316 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 316 A C 2.181 179.826 177.584 0.102 0.000 1.186 316 A CA 2.032 53.891 52.037 -0.297 0.000 0.624 316 A CB -0.751 17.884 19.000 -0.609 0.000 0.822 316 A HN 0.440 nan 8.150 nan 0.000 0.444 317 K N 0.159 120.563 120.400 0.007 0.000 2.057 317 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 317 K C 2.040 178.693 176.600 0.089 0.000 1.049 317 K CA 1.833 58.164 56.287 0.075 0.000 0.931 317 K CB -0.271 32.242 32.500 0.022 0.000 0.714 317 K HN 0.679 nan 8.250 nan 0.000 0.440 318 E N 0.121 120.360 120.200 0.065 0.000 2.204 318 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 318 E C 1.212 177.879 176.600 0.111 0.000 0.990 318 E CA 0.934 57.377 56.400 0.071 0.000 0.821 318 E CB 0.127 29.861 29.700 0.057 0.000 0.750 318 E HN 0.324 nan 8.360 nan 0.000 0.477 319 Q N -0.454 119.461 119.800 0.191 0.000 2.320 319 Q HA 0.103 4.442 4.340 -0.001 0.000 0.201 319 Q C 0.837 176.996 176.000 0.264 0.000 0.910 319 Q CA 0.732 56.697 55.803 0.271 0.000 0.946 319 Q CB 1.112 30.091 28.738 0.402 0.000 1.062 319 Q HN 0.556 nan 8.270 nan 0.000 0.503 320 G N 0.428 109.333 108.800 0.174 0.000 2.179 320 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 320 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 320 G C -0.197 174.710 174.900 0.011 0.000 0.990 320 G CA -0.509 44.590 45.100 -0.002 0.000 0.646 320 G HN 0.252 nan 8.290 nan 0.000 0.517 321 F N 0.836 120.937 119.950 0.252 0.000 2.427 321 F HA 0.576 5.102 4.527 -0.001 0.000 0.352 321 F C 0.746 176.648 175.800 0.171 0.000 1.100 321 F CA -0.527 57.650 58.000 0.295 0.000 1.191 321 F CB 1.686 40.791 39.000 0.175 0.000 1.128 321 F HN -0.028 nan 8.300 nan 0.000 0.533 322 V N 2.212 122.332 119.914 0.344 0.000 2.495 322 V HA 0.658 4.777 4.120 -0.001 0.000 0.298 322 V C 0.491 176.738 176.094 0.256 0.000 1.031 322 V CA -0.395 62.035 62.300 0.216 0.000 0.871 322 V CB 1.055 32.949 31.823 0.119 0.000 0.988 322 V HN 0.981 nan 8.190 nan 0.000 0.432 323 G N 3.522 112.426 108.800 0.174 0.000 2.141 323 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.242 323 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.242 323 G C 0.501 175.480 174.900 0.131 0.000 0.982 323 G CA 0.330 45.524 45.100 0.156 0.000 0.662 323 G HN 0.630 nan 8.290 nan 0.000 0.527 324 L N -0.231 121.047 121.223 0.091 0.000 2.395 324 L HA 0.123 4.463 4.340 -0.001 0.000 0.218 324 L C 1.304 178.141 176.870 -0.056 0.000 1.130 324 L CA 0.140 54.977 54.840 -0.004 0.000 0.826 324 L CB -0.298 41.720 42.059 -0.069 0.000 0.941 324 L HN 0.209 nan 8.230 nan 0.000 0.451 325 N N 0.797 119.478 118.700 -0.033 0.000 2.454 325 N HA 0.122 4.861 4.740 -0.001 0.000 0.260 325 N C 0.600 176.071 175.510 -0.064 0.000 1.218 325 N CA 0.368 53.382 53.050 -0.059 0.000 0.904 325 N CB 0.636 39.097 38.487 -0.042 0.000 1.065 325 N HN 0.100 nan 8.380 nan 0.000 0.462 326 G N 0.750 109.488 108.800 -0.103 0.000 2.732 326 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.244 326 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.244 326 G C -0.150 174.727 174.900 -0.037 0.000 1.226 326 G CA -0.309 44.740 45.100 -0.086 0.000 0.860 326 G HN 0.665 nan 8.290 nan 0.000 0.583 327 H N 0.828 119.838 119.070 -0.099 0.000 2.972 327 H HA -0.043 4.512 4.556 -0.002 0.000 0.343 327 H C 2.010 177.281 175.328 -0.095 0.000 1.054 327 H CA 0.265 56.264 56.048 -0.082 0.000 1.412 327 H CB 0.735 30.429 29.762 -0.114 0.000 1.385 327 H HN 0.651 nan 8.280 nan 0.000 0.600 328 R N 2.625 122.765 120.500 -0.600 0.000 2.127 328 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 328 R C 1.573 177.799 176.300 -0.125 0.000 1.134 328 R CA 1.847 57.758 56.100 -0.316 0.000 0.975 328 R CB -0.801 29.295 30.300 -0.340 0.000 0.865 328 R HN 0.592 nan 8.270 nan 0.000 0.447 329 S N 0.262 115.990 115.700 0.047 0.000 2.515 329 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 329 S C 1.870 176.489 174.600 0.031 0.000 0.987 329 S CA 0.769 59.032 58.200 0.106 0.000 0.936 329 S CB -0.011 63.305 63.200 0.194 0.000 0.766 329 S HN 0.391 nan 8.310 nan 0.000 0.528 330 V N -3.797 116.106 119.914 -0.017 0.000 3.426 330 V HA 0.655 4.774 4.120 -0.001 0.000 0.279 330 V C 1.160 177.206 176.094 -0.080 0.000 1.544 330 V CA -0.031 62.219 62.300 -0.084 0.000 1.017 330 V CB -0.694 30.982 31.823 -0.246 0.000 0.821 330 V HN 0.814 nan 8.190 nan 0.000 0.432 331 G N 0.612 109.367 108.800 -0.076 0.000 2.598 331 G HA2 0.271 4.230 3.960 -0.001 0.000 0.244 331 G HA3 0.271 4.230 3.960 -0.001 0.000 0.244 331 G C 0.960 175.797 174.900 -0.106 0.000 1.302 331 G CA 0.217 45.270 45.100 -0.077 0.000 0.903 331 G HN 2.366 nan 8.290 nan 0.000 0.575 332 G N -1.994 106.743 108.800 -0.105 0.000 2.578 332 G HA2 0.094 4.053 3.960 -0.001 0.000 0.275 332 G HA3 0.094 4.053 3.960 -0.001 0.000 0.275 332 G C 0.522 175.280 174.900 -0.238 0.000 1.271 332 G CA 1.028 46.032 45.100 -0.159 0.000 0.941 332 G HN 2.300 nan 8.290 nan 0.000 0.564 333 C N -0.713 118.323 119.300 -0.440 0.000 2.667 333 C HA 0.946 5.405 4.460 -0.001 0.000 0.323 333 C C 0.431 175.112 174.990 -0.516 0.000 1.214 333 C CA -0.491 58.169 59.018 -0.597 0.000 1.721 333 C CB 1.798 28.801 27.740 -1.228 0.000 2.275 333 C HN 1.020 nan 8.230 nan 0.000 0.491 334 R N 0.967 121.283 120.500 -0.307 0.000 2.531 334 R HA 0.571 4.911 4.340 -0.001 0.000 0.293 334 R C -1.184 175.084 176.300 -0.053 0.000 1.124 334 R CA -0.073 55.952 56.100 -0.125 0.000 0.945 334 R CB 0.904 31.178 30.300 -0.043 0.000 1.195 334 R HN 0.950 nan 8.270 nan 0.000 0.433 335 A N 3.259 126.074 122.820 -0.007 0.000 2.316 335 A HA 0.404 4.723 4.320 -0.001 0.000 0.311 335 A C -0.495 177.134 177.584 0.075 0.000 1.339 335 A CA -0.366 51.644 52.037 -0.044 0.000 0.960 335 A CB 0.832 19.723 19.000 -0.181 0.000 1.152 335 A HN 0.647 nan 8.150 nan 0.000 0.547 336 S N 1.944 117.734 115.700 0.150 0.000 2.489 336 S HA 0.452 4.921 4.470 -0.001 0.000 0.277 336 S C 0.466 175.039 174.600 -0.044 0.000 1.230 336 S CA -0.302 57.833 58.200 -0.108 0.000 1.053 336 S CB 0.240 63.323 63.200 -0.194 0.000 0.955 336 S HN 0.756 nan 8.310 nan 0.000 0.488 337 I N -0.108 120.334 120.570 -0.214 0.000 2.979 337 I HA 0.401 4.570 4.170 -0.001 0.000 0.337 337 I C -0.640 175.450 176.117 -0.045 0.000 1.453 337 I CA -0.863 60.419 61.300 -0.031 0.000 0.891 337 I CB -0.300 37.751 38.000 0.085 0.000 1.887 337 I HN 0.422 nan 8.210 nan 0.000 0.546 338 Y N 0.866 121.228 120.300 0.103 0.000 2.379 338 Y HA 0.002 4.551 4.550 -0.001 0.000 0.354 338 Y C 1.830 177.788 175.900 0.096 0.000 1.269 338 Y CA 0.030 58.183 58.100 0.089 0.000 1.532 338 Y CB 0.074 38.570 38.460 0.061 0.000 1.371 338 Y HN 0.256 nan 8.280 nan 0.000 0.666 339 N N 0.688 119.572 118.700 0.308 0.000 2.069 339 N HA -0.265 4.474 4.740 -0.001 0.000 0.196 339 N C 1.561 177.267 175.510 0.327 0.000 1.024 339 N CA 1.881 55.110 53.050 0.299 0.000 0.869 339 N CB -0.669 38.031 38.487 0.356 0.000 1.035 339 N HN 0.718 nan 8.380 nan 0.000 0.434 340 A N 0.332 123.262 122.820 0.183 0.000 2.208 340 A HA 0.158 4.477 4.320 -0.001 0.000 0.209 340 A C 0.612 178.185 177.584 -0.017 0.000 1.161 340 A CA -0.119 51.900 52.037 -0.031 0.000 0.782 340 A CB 0.097 18.921 19.000 -0.292 0.000 0.816 340 A HN 0.040 nan 8.150 nan 0.000 0.477 341 V N 3.443 123.377 119.914 0.033 0.000 2.529 341 V HA 0.134 4.253 4.120 -0.001 0.000 0.292 341 V C -1.922 174.167 176.094 -0.009 0.000 1.028 341 V CA -1.206 61.064 62.300 -0.049 0.000 1.074 341 V CB 0.602 32.368 31.823 -0.095 0.000 0.958 341 V HN 0.356 nan 8.190 nan 0.000 0.481 342 P HA 0.207 nan 4.420 nan 0.000 0.277 342 P C 0.977 178.303 177.300 0.044 0.000 1.240 342 P CA -0.329 62.789 63.100 0.031 0.000 0.798 342 P CB 1.481 33.194 31.700 0.022 0.000 0.979 343 I N 1.500 122.111 120.570 0.069 0.000 2.454 343 I HA -0.241 3.928 4.170 -0.001 0.000 0.254 343 I C 1.469 177.631 176.117 0.075 0.000 1.156 343 I CA 1.760 63.104 61.300 0.073 0.000 1.433 343 I CB -0.204 37.837 38.000 0.069 0.000 1.082 343 I HN 0.307 nan 8.210 nan 0.000 0.432 344 D N 0.986 121.432 120.400 0.076 0.000 2.312 344 D HA -0.126 4.513 4.640 -0.001 0.000 0.211 344 D C 1.954 178.314 176.300 0.099 0.000 0.964 344 D CA 1.095 55.147 54.000 0.086 0.000 0.877 344 D CB -0.416 40.441 40.800 0.095 0.000 0.924 344 D HN 0.377 nan 8.370 nan 0.000 0.515 345 A N 0.341 123.228 122.820 0.112 0.000 1.898 345 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 345 A C 2.421 180.150 177.584 0.242 0.000 1.181 345 A CA 1.253 53.366 52.037 0.127 0.000 0.620 345 A CB -0.987 17.985 19.000 -0.046 0.000 0.819 345 A HN 0.437 nan 8.150 nan 0.000 0.442 346 C N -0.721 118.713 119.300 0.223 0.000 2.446 346 C HA -0.039 4.420 4.460 -0.001 0.000 0.277 346 C C 2.550 177.607 174.990 0.113 0.000 1.275 346 C CA 0.879 60.043 59.018 0.244 0.000 1.727 346 C CB -1.343 26.491 27.740 0.158 0.000 2.010 346 C HN 0.630 nan 8.230 nan 0.000 0.486 347 I N 1.650 122.263 120.570 0.071 0.000 2.226 347 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 347 I C 2.763 178.886 176.117 0.011 0.000 1.100 347 I CA 1.620 62.940 61.300 0.033 0.000 1.374 347 I CB -0.557 37.465 38.000 0.037 0.000 1.057 347 I HN 0.273 nan 8.210 nan 0.000 0.413 348 A N 0.665 123.468 122.820 -0.028 0.000 1.908 348 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 348 A C 2.264 179.872 177.584 0.040 0.000 1.181 348 A CA 1.731 53.697 52.037 -0.117 0.000 0.627 348 A CB -0.837 17.732 19.000 -0.718 0.000 0.818 348 A HN 0.399 nan 8.150 nan 0.000 0.445 349 L N 0.040 121.322 121.223 0.098 0.000 2.046 349 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 349 L C 2.453 179.228 176.870 -0.159 0.000 1.077 349 L CA 2.483 57.259 54.840 -0.106 0.000 0.747 349 L CB -0.673 41.305 42.059 -0.136 0.000 0.896 349 L HN 0.509 nan 8.230 nan 0.000 0.432 350 R N -0.557 119.886 120.500 -0.095 0.000 2.091 350 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 350 R C 2.221 178.487 176.300 -0.057 0.000 1.136 350 R CA 1.817 57.855 56.100 -0.103 0.000 0.959 350 R CB -0.367 29.894 30.300 -0.064 0.000 0.856 350 R HN 0.500 nan 8.270 nan 0.000 0.437 351 E N 0.401 120.589 120.200 -0.020 0.000 2.085 351 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 351 E C 2.038 178.656 176.600 0.030 0.000 0.994 351 E CA 1.401 57.809 56.400 0.014 0.000 0.801 351 E CB -0.134 29.586 29.700 0.034 0.000 0.743 351 E HN 0.274 nan 8.360 nan 0.000 0.453 352 L N 0.558 121.779 121.223 -0.003 0.000 2.042 352 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 352 L C 2.313 179.265 176.870 0.137 0.000 1.076 352 L CA 1.673 56.512 54.840 -0.001 0.000 0.749 352 L CB -0.270 41.608 42.059 -0.300 0.000 0.893 352 L HN 0.128 nan 8.230 nan 0.000 0.432 353 M N -1.235 118.406 119.600 0.068 0.000 2.175 353 M HA -0.192 4.288 4.480 -0.001 0.000 0.264 353 M C 2.167 178.607 176.300 0.233 0.000 1.063 353 M CA 1.771 57.153 55.300 0.137 0.000 1.119 353 M CB -0.275 32.121 32.600 -0.340 0.000 1.377 353 M HN 0.277 nan 8.290 nan 0.000 0.415 354 I N -0.235 120.392 120.570 0.096 0.000 2.286 354 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 354 I C 2.420 178.562 176.117 0.041 0.000 1.104 354 I CA 0.809 62.143 61.300 0.056 0.000 1.397 354 I CB -0.405 37.605 38.000 0.015 0.000 1.072 354 I HN 0.328 nan 8.210 nan 0.000 0.417 355 Q N 0.169 120.018 119.800 0.082 0.000 2.123 355 Q HA -0.167 4.172 4.340 -0.001 0.000 0.199 355 Q C 2.113 178.163 176.000 0.083 0.000 0.966 355 Q CA 1.481 57.322 55.803 0.063 0.000 0.845 355 Q CB -0.855 27.932 28.738 0.082 0.000 0.907 355 Q HN 0.438 nan 8.270 nan 0.000 0.439 356 F N 2.442 122.433 119.950 0.067 0.000 2.126 356 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 356 F C 2.387 178.133 175.800 -0.091 0.000 1.096 356 F CA 1.725 59.793 58.000 0.113 0.000 1.255 356 F CB -0.008 39.215 39.000 0.372 0.000 0.997 356 F HN 0.011 nan 8.300 nan 0.000 0.479 357 K N 0.372 120.642 120.400 -0.216 0.000 2.026 357 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 357 K C 1.986 178.201 176.600 -0.643 0.000 1.048 357 K CA 2.009 57.681 56.287 -1.024 0.000 0.929 357 K CB -0.341 31.615 32.500 -0.906 0.000 0.713 357 K HN 0.353 nan 8.250 nan 0.000 0.439 358 E N -0.020 119.985 120.200 -0.323 0.000 2.204 358 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 358 E C 1.100 177.579 176.600 -0.201 0.000 0.989 358 E CA 0.737 57.005 56.400 -0.220 0.000 0.824 358 E CB 0.088 29.715 29.700 -0.121 0.000 0.756 358 E HN 0.344 nan 8.360 nan 0.000 0.477 359 N N -0.101 118.463 118.700 -0.227 0.000 2.280 359 N HA 0.111 4.850 4.740 -0.001 0.000 0.192 359 N C -0.120 175.234 175.510 -0.261 0.000 1.109 359 N CA 0.103 53.038 53.050 -0.192 0.000 0.855 359 N CB 0.682 39.084 38.487 -0.141 0.000 0.974 359 N HN 0.024 nan 8.380 nan 0.000 0.482 360 A N 0.000 122.615 122.820 -0.342 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.874 52.037 -0.271 0.000 0.836 360 A CB 0.000 18.888 19.000 -0.186 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486