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 3iob_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXX XXXTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 I N 3.242 123.799 120.570 -0.022 0.000 2.618 3 I HA 0.194 4.355 4.170 -0.015 0.000 0.284 3 I C -1.583 174.527 176.117 -0.012 0.000 1.146 3 I CA -1.099 60.179 61.300 -0.035 0.000 1.425 3 I CB 0.468 38.442 38.000 -0.043 0.000 1.383 3 I HN 0.462 nan 8.210 nan 0.000 0.562 4 P HA 0.057 nan 4.420 nan 0.000 0.269 4 P C -0.543 176.805 177.300 0.080 0.000 1.217 4 P CA -0.383 62.744 63.100 0.045 0.000 0.783 4 P CB 0.430 32.163 31.700 0.055 0.000 0.898 5 A N 2.105 124.976 122.820 0.084 0.000 2.520 5 A HA 0.281 4.592 4.320 -0.015 0.000 0.245 5 A C -0.558 177.022 177.584 -0.006 0.000 1.072 5 A CA 0.257 52.285 52.037 -0.015 0.000 0.761 5 A CB -0.924 18.026 19.000 -0.083 0.000 1.004 5 A HN 0.502 nan 8.150 nan 0.000 0.499 6 F N 4.511 124.325 119.950 -0.225 0.000 2.499 6 F HA 0.417 4.936 4.527 -0.014 0.000 0.333 6 F C -0.490 175.163 175.800 -0.245 0.000 1.138 6 F CA -0.676 57.222 58.000 -0.171 0.000 0.945 6 F CB 1.267 40.261 39.000 -0.011 0.000 1.181 6 F HN 0.634 nan 8.300 nan 0.000 0.435 7 H N 6.419 125.121 119.070 -0.614 0.000 2.641 7 H HA 0.303 4.851 4.556 -0.014 0.000 0.295 7 H C -2.523 172.312 175.328 -0.820 0.000 1.070 7 H CA -2.276 53.458 56.048 -0.524 0.000 1.257 7 H CB 0.692 30.285 29.762 -0.282 0.000 1.393 7 H HN 0.365 nan 8.280 nan 0.000 0.464 8 P HA 0.017 nan 4.420 nan 0.000 0.266 8 P C 1.147 178.355 177.300 -0.154 0.000 1.195 8 P CA 0.873 63.791 63.100 -0.304 0.000 0.768 8 P CB 0.646 32.339 31.700 -0.011 0.000 0.838 9 G N 1.116 109.869 108.800 -0.079 0.000 2.184 9 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.264 9 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.264 9 G C -0.033 174.835 174.900 -0.054 0.000 0.975 9 G CA -0.011 45.067 45.100 -0.036 0.000 0.642 9 G HN 0.574 nan 8.290 nan 0.000 0.536 10 E N -0.970 119.171 120.200 -0.098 0.000 2.263 10 E HA 0.619 4.960 4.350 -0.015 0.000 0.264 10 E C -0.523 176.043 176.600 -0.057 0.000 0.923 10 E CA -1.248 55.107 56.400 -0.075 0.000 0.802 10 E CB 1.933 31.585 29.700 -0.080 0.000 1.228 10 E HN 0.140 nan 8.360 nan 0.000 0.417 11 L N 2.701 123.906 121.223 -0.031 0.000 2.385 11 L HA 0.146 4.477 4.340 -0.015 0.000 0.281 11 L C -0.786 176.061 176.870 -0.039 0.000 1.106 11 L CA 0.186 55.019 54.840 -0.010 0.000 0.856 11 L CB -0.129 41.926 42.059 -0.006 0.000 1.186 11 L HN 0.354 nan 8.230 nan 0.000 0.453 12 N N 4.910 123.593 118.700 -0.028 0.000 2.437 12 N HA 0.281 5.012 4.740 -0.015 0.000 0.259 12 N C -1.183 174.137 175.510 -0.316 0.000 0.983 12 N CA -0.415 52.535 53.050 -0.167 0.000 0.937 12 N CB 1.986 40.468 38.487 -0.010 0.000 1.122 12 N HN 0.333 nan 8.380 nan 0.000 0.499 13 V N 3.726 123.394 119.914 -0.411 0.000 2.394 13 V HA 0.383 4.494 4.120 -0.015 0.000 0.282 13 V C -0.888 174.956 176.094 -0.418 0.000 1.031 13 V CA -0.511 61.628 62.300 -0.268 0.000 0.881 13 V CB 0.139 31.900 31.823 -0.103 0.000 0.982 13 V HN 0.473 nan 8.190 nan 0.000 0.451 14 Y N 1.903 122.292 120.300 0.149 0.000 2.391 14 Y HA 0.433 4.976 4.550 -0.012 0.000 0.341 14 Y C 1.026 177.077 175.900 0.251 0.000 0.965 14 Y CA -0.630 57.570 58.100 0.168 0.000 1.067 14 Y CB 2.487 41.032 38.460 0.143 0.000 1.199 14 Y HN 0.516 nan 8.280 nan 0.000 0.450 15 S N 0.913 116.810 115.700 0.328 0.000 2.506 15 S HA 0.288 4.749 4.470 -0.015 0.000 0.219 15 S C 0.632 175.406 174.600 0.290 0.000 1.031 15 S CA 0.044 58.384 58.200 0.232 0.000 0.911 15 S CB 0.368 63.634 63.200 0.110 0.000 0.812 15 S HN 0.660 nan 8.310 nan 0.000 0.497 16 A N 2.695 125.682 122.820 0.277 0.000 2.309 16 A HA 0.541 4.852 4.320 -0.015 0.000 0.290 16 A C -1.692 176.010 177.584 0.197 0.000 1.206 16 A CA -1.476 50.677 52.037 0.194 0.000 0.850 16 A CB 0.286 19.350 19.000 0.107 0.000 1.118 16 A HN 0.048 nan 8.150 nan 0.000 0.523 17 P HA -0.191 nan 4.420 nan 0.000 0.216 17 P C 1.785 178.974 177.300 -0.185 0.000 1.157 17 P CA 2.140 65.219 63.100 -0.035 0.000 0.880 17 P CB 0.175 31.897 31.700 0.037 0.000 0.791 18 G N -0.448 108.294 108.800 -0.098 0.000 2.442 18 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.219 18 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.219 18 G C 1.243 176.047 174.900 -0.160 0.000 1.141 18 G CA 1.071 46.101 45.100 -0.117 0.000 0.763 18 G HN 0.189 nan 8.290 nan 0.000 0.554 19 D N -0.190 120.127 120.400 -0.139 0.000 2.084 19 D HA -0.094 4.537 4.640 -0.015 0.000 0.194 19 D C 2.590 178.614 176.300 -0.459 0.000 0.990 19 D CA 0.871 54.747 54.000 -0.206 0.000 0.826 19 D CB -0.686 40.086 40.800 -0.047 0.000 0.971 19 D HN 0.125 nan 8.370 nan 0.000 0.453 20 V N 0.654 120.263 119.914 -0.508 0.000 2.515 20 V HA -0.179 3.932 4.120 -0.015 0.000 0.250 20 V C 2.148 177.944 176.094 -0.497 0.000 1.058 20 V CA 1.940 63.852 62.300 -0.646 0.000 1.064 20 V CB -0.460 30.940 31.823 -0.704 0.000 0.675 20 V HN 0.187 nan 8.190 nan 0.000 0.461 21 A N -0.259 122.314 122.820 -0.413 0.000 1.883 21 A HA -0.250 4.061 4.320 -0.015 0.000 0.217 21 A C 1.971 179.404 177.584 -0.253 0.000 1.186 21 A CA 2.133 53.991 52.037 -0.298 0.000 0.624 21 A CB -0.743 18.117 19.000 -0.235 0.000 0.822 21 A HN 0.610 nan 8.150 nan 0.000 0.444 22 D N -0.417 119.834 120.400 -0.247 0.000 2.117 22 D HA -0.079 4.552 4.640 -0.015 0.000 0.198 22 D C 2.081 178.240 176.300 -0.235 0.000 0.982 22 D CA 1.378 55.257 54.000 -0.203 0.000 0.828 22 D CB -0.433 40.268 40.800 -0.165 0.000 0.967 22 D HN 0.225 nan 8.370 nan 0.000 0.464 23 V N 0.665 120.380 119.914 -0.332 0.000 2.358 23 V HA -0.192 3.919 4.120 -0.015 0.000 0.246 23 V C 2.601 178.484 176.094 -0.351 0.000 1.047 23 V CA 1.723 63.804 62.300 -0.364 0.000 1.035 23 V CB -0.460 31.053 31.823 -0.518 0.000 0.658 23 V HN 0.189 nan 8.190 nan 0.000 0.452 24 S N -0.214 115.289 115.700 -0.328 0.000 2.356 24 S HA -0.262 4.199 4.470 -0.015 0.000 0.223 24 S C 2.257 176.733 174.600 -0.206 0.000 1.032 24 S CA 1.902 59.944 58.200 -0.263 0.000 1.005 24 S CB -0.350 62.711 63.200 -0.232 0.000 0.867 24 S HN 0.524 nan 8.310 nan 0.000 0.449 25 R N 0.544 120.934 120.500 -0.183 0.000 2.083 25 R HA -0.096 4.235 4.340 -0.015 0.000 0.237 25 R C 2.428 178.650 176.300 -0.130 0.000 1.137 25 R CA 1.549 57.566 56.100 -0.138 0.000 0.951 25 R CB -0.854 29.372 30.300 -0.124 0.000 0.851 25 R HN 0.488 nan 8.270 nan 0.000 0.434 26 A N 1.197 123.928 122.820 -0.148 0.000 1.883 26 A HA -0.165 4.146 4.320 -0.015 0.000 0.217 26 A C 2.284 179.784 177.584 -0.139 0.000 1.186 26 A CA 1.389 53.348 52.037 -0.128 0.000 0.624 26 A CB -0.627 18.296 19.000 -0.129 0.000 0.822 26 A HN 0.365 nan 8.150 nan 0.000 0.444 27 L N -1.358 119.742 121.223 -0.206 0.000 2.046 27 L HA -0.164 4.167 4.340 -0.015 0.000 0.208 27 L C 2.834 179.625 176.870 -0.132 0.000 1.077 27 L CA 1.552 56.264 54.840 -0.213 0.000 0.747 27 L CB -0.416 41.434 42.059 -0.348 0.000 0.896 27 L HN 0.409 nan 8.230 nan 0.000 0.432 28 R N 0.261 120.689 120.500 -0.120 0.000 2.120 28 R HA -0.147 4.184 4.340 -0.015 0.000 0.234 28 R C 2.254 178.518 176.300 -0.060 0.000 1.123 28 R CA 1.172 57.224 56.100 -0.080 0.000 0.975 28 R CB -0.154 30.101 30.300 -0.075 0.000 0.866 28 R HN 0.363 nan 8.270 nan 0.000 0.446 29 L N -0.010 121.175 121.223 -0.064 0.000 2.141 29 L HA -0.110 4.221 4.340 -0.015 0.000 0.209 29 L C 2.264 179.112 176.870 -0.037 0.000 1.094 29 L CA 1.608 56.420 54.840 -0.047 0.000 0.763 29 L CB -0.492 41.538 42.059 -0.049 0.000 0.908 29 L HN 0.340 nan 8.230 nan 0.000 0.437 30 T N -3.229 111.300 114.554 -0.041 0.000 3.160 30 T HA 0.152 4.493 4.350 -0.015 0.000 0.257 30 T C 1.284 175.974 174.700 -0.017 0.000 1.147 30 T CA 0.454 62.539 62.100 -0.025 0.000 1.064 30 T CB 0.102 68.957 68.868 -0.022 0.000 0.949 30 T HN 0.482 nan 8.240 nan 0.000 0.526 31 G N 1.696 110.482 108.800 -0.022 0.000 2.203 31 G HA2 -0.172 3.779 3.960 -0.015 0.000 0.231 31 G HA3 -0.172 3.779 3.960 -0.015 0.000 0.231 31 G C -0.131 174.762 174.900 -0.011 0.000 1.058 31 G CA -0.616 44.476 45.100 -0.014 0.000 0.781 31 G HN 0.591 nan 8.290 nan 0.000 0.496 32 R N -0.544 119.941 120.500 -0.025 0.000 2.643 32 R HA 0.660 4.991 4.340 -0.015 0.000 0.272 32 R C 0.055 176.342 176.300 -0.021 0.000 0.995 32 R CA -0.893 55.194 56.100 -0.022 0.000 1.032 32 R CB 0.792 31.067 30.300 -0.043 0.000 1.126 32 R HN 0.143 nan 8.270 nan 0.000 0.505 33 R N 1.062 121.559 120.500 -0.004 0.000 2.265 33 R HA 0.326 4.657 4.340 -0.015 0.000 0.328 33 R C -0.606 175.699 176.300 0.009 0.000 0.969 33 R CA -0.885 55.218 56.100 0.005 0.000 0.832 33 R CB 1.373 31.688 30.300 0.024 0.000 1.139 33 R HN 0.278 nan 8.270 nan 0.000 0.457 34 V N 5.425 125.338 119.914 -0.003 0.000 2.455 34 V HA 0.261 4.372 4.120 -0.015 0.000 0.273 34 V C 0.511 176.633 176.094 0.047 0.000 1.045 34 V CA -0.093 62.204 62.300 -0.004 0.000 0.976 34 V CB 1.050 32.847 31.823 -0.043 0.000 0.993 34 V HN 0.508 nan 8.190 nan 0.000 0.475 35 M N 6.186 125.830 119.600 0.073 0.000 2.294 35 M HA 0.519 4.990 4.480 -0.015 0.000 0.335 35 M C -0.875 175.501 176.300 0.127 0.000 1.079 35 M CA -0.791 54.611 55.300 0.170 0.000 0.982 35 M CB 1.500 34.192 32.600 0.153 0.000 1.651 35 M HN 0.487 nan 8.290 nan 0.000 0.437 36 L N 4.158 125.490 121.223 0.182 0.000 2.341 36 L HA 0.682 5.013 4.340 -0.015 0.000 0.278 36 L C -1.197 175.739 176.870 0.111 0.000 1.005 36 L CA -0.423 54.480 54.840 0.105 0.000 0.818 36 L CB 1.671 43.770 42.059 0.066 0.000 1.259 36 L HN 0.473 nan 8.230 nan 0.000 0.418 37 V N 6.678 126.611 119.914 0.032 0.000 2.305 37 V HA 0.427 4.538 4.120 -0.015 0.000 0.275 37 V C -2.293 173.779 176.094 -0.037 0.000 1.020 37 V CA -1.303 60.980 62.300 -0.030 0.000 0.811 37 V CB 1.172 32.966 31.823 -0.047 0.000 1.031 37 V HN 0.696 nan 8.190 nan 0.000 0.439 38 P HA 0.382 nan 4.420 nan 0.000 0.282 38 P C -0.079 177.246 177.300 0.041 0.000 1.262 38 P CA 0.252 63.356 63.100 0.007 0.000 0.773 38 P CB 0.999 32.716 31.700 0.028 0.000 0.879 39 T N -0.350 114.236 114.554 0.054 0.000 2.865 39 T HA 0.548 4.889 4.350 -0.015 0.000 0.294 39 T C 0.320 175.029 174.700 0.016 0.000 1.119 39 T CA -0.826 61.282 62.100 0.014 0.000 1.007 39 T CB 1.105 69.896 68.868 -0.129 0.000 1.225 39 T HN 0.142 nan 8.240 nan 0.000 0.515 40 M N 1.405 120.985 119.600 -0.033 0.000 2.576 40 M HA 0.368 4.839 4.480 -0.015 0.000 0.322 40 M C 1.220 177.465 176.300 -0.092 0.000 1.184 40 M CA 0.004 55.282 55.300 -0.036 0.000 0.967 40 M CB -0.170 32.428 32.600 -0.002 0.000 1.372 40 M HN 1.221 nan 8.290 nan 0.000 0.509 41 G N 1.514 110.219 108.800 -0.158 0.000 2.601 41 G HA2 -0.149 3.802 3.960 -0.015 0.000 0.252 41 G HA3 -0.149 3.802 3.960 -0.015 0.000 0.252 41 G C 0.261 175.039 174.900 -0.203 0.000 1.294 41 G CA -0.021 44.977 45.100 -0.169 0.000 0.912 41 G HN 1.138 nan 8.290 nan 0.000 0.574 42 A N -2.047 120.709 122.820 -0.106 0.000 2.466 42 A HA -0.037 4.274 4.320 -0.015 0.000 0.295 42 A C 0.733 178.273 177.584 -0.073 0.000 1.465 42 A CA 1.778 53.790 52.037 -0.042 0.000 0.744 42 A CB -1.955 17.061 19.000 0.028 0.000 1.098 42 A HN 1.821 nan 8.150 nan 0.000 0.402 43 L N 1.271 122.415 121.223 -0.132 0.000 2.416 43 L HA 0.558 4.889 4.340 -0.015 0.000 0.272 43 L C 0.915 177.862 176.870 0.129 0.000 1.161 43 L CA -0.074 54.681 54.840 -0.141 0.000 0.845 43 L CB 0.348 42.331 42.059 -0.128 0.000 1.119 43 L HN 0.817 nan 8.230 nan 0.000 0.464 44 H N -0.435 118.903 119.070 0.447 0.000 2.927 44 H HA 0.383 4.930 4.556 -0.015 0.000 0.316 44 H C 0.264 175.667 175.328 0.124 0.000 1.403 44 H CA -0.976 55.188 56.048 0.195 0.000 1.288 44 H CB 0.490 30.322 29.762 0.117 0.000 1.944 44 H HN 0.324 nan 8.280 nan 0.000 0.629 45 E N 0.346 120.730 120.200 0.307 0.000 2.209 45 E HA -0.122 4.219 4.350 -0.015 0.000 0.196 45 E C 2.116 178.811 176.600 0.159 0.000 0.993 45 E CA 1.285 57.788 56.400 0.171 0.000 0.819 45 E CB -0.743 29.018 29.700 0.102 0.000 0.745 45 E HN 0.867 nan 8.360 nan 0.000 0.477 46 G N 0.735 109.715 108.800 0.301 0.000 2.446 46 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.217 46 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.217 46 G C 1.228 176.068 174.900 -0.100 0.000 1.168 46 G CA 1.271 46.431 45.100 0.099 0.000 0.771 46 G HN 0.389 nan 8.290 nan 0.000 0.551 47 H N 0.255 119.286 119.070 -0.066 0.000 2.387 47 H HA 0.087 4.634 4.556 -0.015 0.000 0.299 47 H C 2.584 177.886 175.328 -0.043 0.000 1.090 47 H CA 1.035 57.026 56.048 -0.094 0.000 1.332 47 H CB -0.173 29.476 29.762 -0.188 0.000 1.386 47 H HN 0.245 nan 8.280 nan 0.000 0.516 48 L N 0.154 121.428 121.223 0.084 0.000 2.131 48 L HA -0.137 4.194 4.340 -0.015 0.000 0.210 48 L C 2.730 179.609 176.870 0.017 0.000 1.092 48 L CA 0.703 55.569 54.840 0.043 0.000 0.759 48 L CB -0.552 41.535 42.059 0.047 0.000 0.903 48 L HN 0.376 nan 8.230 nan 0.000 0.435 49 A N 0.577 123.414 122.820 0.027 0.000 1.933 49 A HA -0.145 4.166 4.320 -0.015 0.000 0.218 49 A C 2.264 179.848 177.584 0.000 0.000 1.175 49 A CA 1.317 53.366 52.037 0.021 0.000 0.628 49 A CB -0.577 18.448 19.000 0.041 0.000 0.814 49 A HN 0.370 nan 8.150 nan 0.000 0.444 50 L N -0.651 120.574 121.223 0.004 0.000 2.046 50 L HA -0.156 4.175 4.340 -0.015 0.000 0.208 50 L C 2.503 179.249 176.870 -0.208 0.000 1.077 50 L CA 1.122 55.941 54.840 -0.035 0.000 0.747 50 L CB -0.887 41.188 42.059 0.025 0.000 0.896 50 L HN 0.222 nan 8.230 nan 0.000 0.432 51 V N 0.141 119.975 119.914 -0.133 0.000 2.287 51 V HA -0.295 3.816 4.120 -0.015 0.000 0.248 51 V C 2.677 178.660 176.094 -0.186 0.000 1.053 51 V CA 1.859 64.061 62.300 -0.163 0.000 1.027 51 V CB -0.641 31.139 31.823 -0.072 0.000 0.646 51 V HN 0.411 nan 8.190 nan 0.000 0.447 52 R N -0.070 120.361 120.500 -0.115 0.000 2.096 52 R HA -0.102 4.229 4.340 -0.015 0.000 0.235 52 R C 2.410 178.640 176.300 -0.117 0.000 1.127 52 R CA 1.387 57.435 56.100 -0.087 0.000 0.968 52 R CB -0.568 29.710 30.300 -0.036 0.000 0.861 52 R HN 0.553 nan 8.270 nan 0.000 0.440 53 A N 1.200 123.925 122.820 -0.158 0.000 1.902 53 A HA -0.108 4.203 4.320 -0.015 0.000 0.217 53 A C 2.366 179.750 177.584 -0.334 0.000 1.181 53 A CA 1.639 53.594 52.037 -0.136 0.000 0.623 53 A CB -0.661 18.335 19.000 -0.007 0.000 0.818 53 A HN 0.389 nan 8.150 nan 0.000 0.443 54 A N -0.187 122.149 122.820 -0.806 0.000 1.877 54 A HA -0.176 4.135 4.320 -0.015 0.000 0.216 54 A C 2.121 179.548 177.584 -0.263 0.000 1.186 54 A CA 1.818 53.349 52.037 -0.843 0.000 0.620 54 A CB -0.476 18.004 19.000 -0.867 0.000 0.822 54 A HN 0.508 nan 8.150 nan 0.000 0.443 55 K N -0.429 119.855 120.400 -0.192 0.000 2.152 55 K HA -0.185 4.126 4.320 -0.015 0.000 0.206 55 K C 2.137 178.715 176.600 -0.037 0.000 1.048 55 K CA 1.574 57.812 56.287 -0.082 0.000 0.933 55 K CB -0.195 32.267 32.500 -0.063 0.000 0.721 55 K HN 0.716 nan 8.250 nan 0.000 0.447 56 R N 0.634 121.114 120.500 -0.033 0.000 2.307 56 R HA 0.043 4.374 4.340 -0.015 0.000 0.199 56 R C 0.234 176.550 176.300 0.027 0.000 1.000 56 R CA 0.144 56.246 56.100 0.003 0.000 1.023 56 R CB -0.273 30.033 30.300 0.010 0.000 0.908 56 R HN -0.171 nan 8.270 nan 0.000 0.473 57 V N 4.236 124.174 119.914 0.041 0.000 2.485 57 V HA 0.095 4.206 4.120 -0.015 0.000 0.287 57 V C -1.996 174.123 176.094 0.042 0.000 1.022 57 V CA -1.322 61.017 62.300 0.063 0.000 1.067 57 V CB 0.710 32.596 31.823 0.106 0.000 0.967 57 V HN 0.188 nan 8.190 nan 0.000 0.479 58 P HA 0.234 nan 4.420 nan 0.000 0.267 58 P C 0.946 178.263 177.300 0.028 0.000 1.205 58 P CA 1.183 64.301 63.100 0.029 0.000 0.765 58 P CB 0.647 32.362 31.700 0.026 0.000 0.828 59 G N 1.943 110.758 108.800 0.025 0.000 2.176 59 G HA2 -0.256 3.696 3.960 -0.015 0.000 0.253 59 G HA3 -0.256 3.696 3.960 -0.015 0.000 0.253 59 G C 0.333 175.248 174.900 0.024 0.000 0.979 59 G CA 0.220 45.334 45.100 0.023 0.000 0.641 59 G HN 0.798 nan 8.290 nan 0.000 0.530 60 S N -0.842 114.875 115.700 0.028 0.000 2.558 60 S HA 0.499 4.960 4.470 -0.015 0.000 0.288 60 S C 0.239 174.856 174.600 0.027 0.000 1.318 60 S CA 0.172 58.388 58.200 0.027 0.000 1.056 60 S CB 2.301 65.513 63.200 0.021 0.000 0.853 60 S HN 1.678 nan 8.310 nan 0.000 0.505 61 V N 3.996 123.921 119.914 0.019 0.000 2.540 61 V HA 0.569 4.680 4.120 -0.015 0.000 0.302 61 V C -0.718 175.389 176.094 0.022 0.000 1.035 61 V CA -0.767 61.551 62.300 0.030 0.000 0.873 61 V CB 1.819 33.642 31.823 -0.001 0.000 0.992 61 V HN 0.907 nan 8.190 nan 0.000 0.428 62 V N 7.366 127.300 119.914 0.033 0.000 2.383 62 V HA 0.438 4.549 4.120 -0.015 0.000 0.275 62 V C -0.063 176.056 176.094 0.043 0.000 1.036 62 V CA -0.432 61.875 62.300 0.011 0.000 0.889 62 V CB 1.560 33.365 31.823 -0.029 0.000 0.985 62 V HN 0.658 nan 8.190 nan 0.000 0.459 63 V N 6.088 126.026 119.914 0.040 0.000 2.370 63 V HA 0.390 4.501 4.120 -0.015 0.000 0.283 63 V C -0.074 176.063 176.094 0.072 0.000 1.023 63 V CA -0.517 61.825 62.300 0.071 0.000 0.857 63 V CB 1.764 33.617 31.823 0.050 0.000 0.985 63 V HN 0.610 nan 8.190 nan 0.000 0.443 64 V N 4.901 124.868 119.914 0.088 0.000 2.347 64 V HA 0.416 4.527 4.120 -0.015 0.000 0.280 64 V C 0.416 176.581 176.094 0.119 0.000 1.021 64 V CA -0.395 61.947 62.300 0.070 0.000 0.847 64 V CB 1.840 33.681 31.823 0.031 0.000 0.990 64 V HN 0.991 nan 8.190 nan 0.000 0.444 65 S N 5.938 121.715 115.700 0.128 0.000 2.554 65 S HA 0.771 5.232 4.470 -0.015 0.000 0.278 65 S C -0.606 174.031 174.600 0.062 0.000 1.242 65 S CA -0.621 57.667 58.200 0.146 0.000 1.051 65 S CB 1.251 64.581 63.200 0.217 0.000 0.986 65 S HN 0.509 nan 8.310 nan 0.000 0.502 66 I N 3.141 123.722 120.570 0.019 0.000 2.439 66 I HA 0.527 4.688 4.170 -0.015 0.000 0.283 66 I C -1.305 174.858 176.117 0.077 0.000 1.023 66 I CA -0.458 60.852 61.300 0.016 0.000 1.100 66 I CB 1.280 39.271 38.000 -0.015 0.000 1.238 66 I HN 0.718 nan 8.210 nan 0.000 0.445 67 F N 6.879 126.778 119.950 -0.085 0.000 2.651 67 F HA 0.429 4.949 4.527 -0.012 0.000 0.329 67 F C -1.338 174.455 175.800 -0.012 0.000 1.186 67 F CA -0.695 57.259 58.000 -0.077 0.000 1.046 67 F CB 1.347 40.279 39.000 -0.114 0.000 1.296 67 F HN 0.000 nan 8.300 nan 0.000 0.497 68 V N 5.401 124.941 119.914 -0.624 0.000 2.372 68 V HA 0.167 4.278 4.120 -0.015 0.000 0.261 68 V C 0.019 175.543 176.094 -0.951 0.000 1.055 68 V CA -0.497 61.479 62.300 -0.540 0.000 0.930 68 V CB 0.530 32.177 31.823 -0.294 0.000 1.031 68 V HN 0.663 nan 8.190 nan 0.000 0.479 69 N N 8.415 126.737 118.700 -0.630 0.000 2.401 69 N HA 0.235 4.966 4.740 -0.015 0.000 0.255 69 N C -0.915 174.485 175.510 -0.184 0.000 1.110 69 N CA -1.838 50.983 53.050 -0.381 0.000 0.949 69 N CB 1.391 39.916 38.487 0.063 0.000 1.110 69 N HN 0.288 nan 8.380 nan 0.000 0.490 70 P HA -0.116 nan 4.420 nan 0.000 0.223 70 P C 1.269 178.516 177.300 -0.089 0.000 1.151 70 P CA 0.823 63.855 63.100 -0.114 0.000 0.787 70 P CB 0.252 31.890 31.700 -0.103 0.000 0.788 71 M N -0.360 119.189 119.600 -0.084 0.000 2.476 71 M HA -0.047 4.424 4.480 -0.015 0.000 0.262 71 M C 1.274 177.556 176.300 -0.031 0.000 1.079 71 M CA 0.927 56.180 55.300 -0.079 0.000 1.104 71 M CB -0.024 32.522 32.600 -0.091 0.000 1.409 71 M HN 0.009 nan 8.290 nan 0.000 0.467 86 P HA -0.073 nan 4.420 nan 0.000 0.215 86 P C 1.062 178.356 177.300 -0.010 0.000 1.157 86 P CA 1.124 64.217 63.100 -0.011 0.000 0.863 86 P CB 0.221 31.916 31.700 -0.007 0.000 0.787 87 D N -0.107 120.289 120.400 -0.007 0.000 2.104 87 D HA -0.185 4.446 4.640 -0.015 0.000 0.194 87 D C 1.800 178.096 176.300 -0.007 0.000 0.994 87 D CA 1.439 55.435 54.000 -0.007 0.000 0.830 87 D CB -0.815 39.982 40.800 -0.005 0.000 0.959 87 D HN 0.204 nan 8.370 nan 0.000 0.452 88 D N 0.455 120.852 120.400 -0.005 0.000 2.117 88 D HA -0.140 4.491 4.640 -0.015 0.000 0.197 88 D C 1.402 177.699 176.300 -0.006 0.000 0.987 88 D CA 1.068 55.066 54.000 -0.003 0.000 0.829 88 D CB 0.047 40.847 40.800 0.001 0.000 0.961 88 D HN -0.057 nan 8.370 nan 0.000 0.460 89 D N -0.107 120.285 120.400 -0.013 0.000 2.104 89 D HA -0.145 4.486 4.640 -0.015 0.000 0.194 89 D C 2.270 178.561 176.300 -0.016 0.000 0.994 89 D CA 0.726 54.712 54.000 -0.023 0.000 0.830 89 D CB -0.374 40.402 40.800 -0.039 0.000 0.959 89 D HN 0.322 nan 8.370 nan 0.000 0.452 90 L N 0.533 121.748 121.223 -0.012 0.000 2.083 90 L HA -0.128 4.203 4.340 -0.015 0.000 0.209 90 L C 2.537 179.403 176.870 -0.007 0.000 1.083 90 L CA 1.002 55.837 54.840 -0.008 0.000 0.752 90 L CB -0.455 41.598 42.059 -0.009 0.000 0.899 90 L HN -0.023 nan 8.230 nan 0.000 0.433 91 A N -0.365 122.451 122.820 -0.007 0.000 1.902 91 A HA -0.237 4.074 4.320 -0.015 0.000 0.217 91 A C 2.251 179.834 177.584 -0.002 0.000 1.181 91 A CA 1.466 53.500 52.037 -0.005 0.000 0.623 91 A CB -0.418 18.580 19.000 -0.004 0.000 0.818 91 A HN 0.467 nan 8.150 nan 0.000 0.443 92 Q N -0.463 119.337 119.800 0.000 0.000 2.084 92 Q HA -0.100 4.231 4.340 -0.015 0.000 0.202 92 Q C 2.119 178.121 176.000 0.003 0.000 0.978 92 Q CA 1.392 57.197 55.803 0.005 0.000 0.844 92 Q CB -0.336 28.407 28.738 0.009 0.000 0.898 92 Q HN 0.693 nan 8.270 nan 0.000 0.426 93 L N 0.057 121.280 121.223 -0.000 0.000 2.046 93 L HA -0.197 4.134 4.340 -0.015 0.000 0.208 93 L C 2.652 179.524 176.870 0.003 0.000 1.077 93 L CA 1.166 56.007 54.840 0.002 0.000 0.747 93 L CB -0.433 41.628 42.059 0.005 0.000 0.896 93 L HN 0.185 nan 8.230 nan 0.000 0.432 94 R N 0.193 120.693 120.500 0.000 0.000 2.081 94 R HA -0.165 4.166 4.340 -0.015 0.000 0.235 94 R C 2.344 178.643 176.300 -0.002 0.000 1.131 94 R CA 1.445 57.543 56.100 -0.002 0.000 0.960 94 R CB -0.244 30.051 30.300 -0.008 0.000 0.856 94 R HN 0.356 nan 8.270 nan 0.000 0.436 95 A N 0.637 123.456 122.820 -0.001 0.000 2.019 95 A HA -0.112 4.199 4.320 -0.015 0.000 0.219 95 A C 1.575 179.160 177.584 0.001 0.000 1.164 95 A CA 1.234 53.271 52.037 0.000 0.000 0.644 95 A CB -0.150 18.851 19.000 0.002 0.000 0.805 95 A HN 0.280 nan 8.150 nan 0.000 0.449 96 E N -1.190 119.010 120.200 0.001 0.000 2.478 96 E HA 0.147 4.488 4.350 -0.015 0.000 0.194 96 E C 1.207 177.806 176.600 -0.001 0.000 1.045 96 E CA 0.650 57.050 56.400 -0.001 0.000 0.868 96 E CB -0.194 29.504 29.700 -0.004 0.000 0.885 96 E HN 0.774 nan 8.360 nan 0.000 0.505 97 G N 1.328 110.130 108.800 0.003 0.000 2.147 97 G HA2 -0.278 3.673 3.960 -0.015 0.000 0.244 97 G HA3 -0.278 3.673 3.960 -0.015 0.000 0.244 97 G C 0.401 175.312 174.900 0.019 0.000 1.005 97 G CA 0.367 45.472 45.100 0.008 0.000 0.713 97 G HN 0.178 nan 8.290 nan 0.000 0.515 98 V N 0.155 120.080 119.914 0.019 0.000 2.572 98 V HA 0.216 4.327 4.120 -0.015 0.000 0.291 98 V C 1.415 177.548 176.094 0.065 0.000 1.039 98 V CA 0.966 63.287 62.300 0.035 0.000 1.055 98 V CB 1.410 33.248 31.823 0.025 0.000 0.969 98 V HN 0.533 nan 8.190 nan 0.000 0.482 99 E N 3.925 124.195 120.200 0.116 0.000 2.415 99 E HA 0.288 4.629 4.350 -0.015 0.000 0.197 99 E C -0.176 176.587 176.600 0.272 0.000 1.007 99 E CA 0.401 56.915 56.400 0.190 0.000 0.890 99 E CB 0.544 30.434 29.700 0.316 0.000 0.891 99 E HN 0.595 nan 8.360 nan 0.000 0.496 100 I N 0.883 121.592 120.570 0.232 0.000 2.478 100 I HA 0.392 4.553 4.170 -0.015 0.000 0.287 100 I C -0.988 175.247 176.117 0.195 0.000 1.042 100 I CA -0.920 60.544 61.300 0.273 0.000 1.067 100 I CB 2.034 40.212 38.000 0.297 0.000 1.233 100 I HN -0.139 nan 8.210 nan 0.000 0.431 101 A N 6.139 129.070 122.820 0.185 0.000 2.303 101 A HA 0.692 5.003 4.320 -0.015 0.000 0.320 101 A C -1.229 176.528 177.584 0.288 0.000 1.192 101 A CA -0.330 51.809 52.037 0.170 0.000 0.821 101 A CB 0.823 19.872 19.000 0.083 0.000 1.188 101 A HN 0.536 nan 8.150 nan 0.000 0.492 102 F N 3.835 123.846 119.950 0.102 0.000 2.361 102 F HA 0.535 5.053 4.527 -0.014 0.000 0.364 102 F C 0.493 176.339 175.800 0.077 0.000 1.117 102 F CA -0.793 57.269 58.000 0.104 0.000 1.071 102 F CB 1.564 40.604 39.000 0.067 0.000 1.188 102 F HN 0.444 nan 8.300 nan 0.000 0.464 103 T N 5.414 119.889 114.554 -0.132 0.000 3.466 103 T HA 0.435 4.776 4.350 -0.015 0.000 0.297 103 T C -2.901 171.650 174.700 -0.247 0.000 1.640 103 T CA -1.704 60.284 62.100 -0.186 0.000 1.631 103 T CB 0.273 69.125 68.868 -0.028 0.000 0.928 103 T HN 0.361 nan 8.240 nan 0.000 0.688 104 P HA 0.295 nan 4.420 nan 0.000 0.276 104 P C 0.362 177.609 177.300 -0.087 0.000 1.252 104 P CA -0.108 62.763 63.100 -0.381 0.000 0.802 104 P CB 0.990 32.242 31.700 -0.747 0.000 1.035 105 T N -2.625 111.927 114.554 -0.003 0.000 2.874 105 T HA 0.160 4.501 4.350 -0.015 0.000 0.281 105 T C 1.407 176.245 174.700 0.230 0.000 0.994 105 T CA -0.209 61.967 62.100 0.126 0.000 1.015 105 T CB -0.410 68.511 68.868 0.088 0.000 1.028 105 T HN 0.310 nan 8.240 nan 0.000 0.523 106 T N 1.436 116.218 114.554 0.380 0.000 2.699 106 T HA -0.124 4.217 4.350 -0.015 0.000 0.268 106 T C 2.349 177.226 174.700 0.296 0.000 1.036 106 T CA 1.668 64.050 62.100 0.470 0.000 1.147 106 T CB -0.880 68.182 68.868 0.323 0.000 0.862 106 T HN 0.817 nan 8.240 nan 0.000 0.446 107 A N 1.158 124.084 122.820 0.176 0.000 1.972 107 A HA 0.194 4.505 4.320 -0.015 0.000 0.219 107 A C 2.601 180.230 177.584 0.075 0.000 1.169 107 A CA 1.742 53.853 52.037 0.124 0.000 0.635 107 A CB -0.919 18.133 19.000 0.086 0.000 0.810 107 A HN 0.522 nan 8.150 nan 0.000 0.446 108 A N -1.140 121.701 122.820 0.035 0.000 1.929 108 A HA -0.009 4.302 4.320 -0.015 0.000 0.216 108 A C 2.135 179.662 177.584 -0.095 0.000 1.176 108 A CA 1.699 53.728 52.037 -0.013 0.000 0.628 108 A CB -0.369 18.626 19.000 -0.009 0.000 0.816 108 A HN 0.411 nan 8.150 nan 0.000 0.444 109 M N -1.807 117.671 119.600 -0.203 0.000 2.236 109 M HA 0.050 4.521 4.480 -0.015 0.000 0.266 109 M C 0.018 175.990 176.300 -0.546 0.000 1.070 109 M CA 1.130 56.142 55.300 -0.480 0.000 1.137 109 M CB -0.814 31.258 32.600 -0.880 0.000 1.378 109 M HN 0.456 nan 8.290 nan 0.000 0.426 110 Y N 0.150 120.459 120.300 0.016 0.000 2.553 110 Y HA 0.276 4.818 4.550 -0.014 0.000 0.369 110 Y C -1.473 174.446 175.900 0.032 0.000 0.964 110 Y CA -2.131 55.992 58.100 0.039 0.000 1.156 110 Y CB -0.356 38.148 38.460 0.074 0.000 1.218 110 Y HN 0.148 nan 8.280 nan 0.000 0.630 111 P HA -0.109 nan 4.420 nan 0.000 0.225 111 P C 0.225 177.571 177.300 0.076 0.000 1.148 111 P CA 1.461 64.604 63.100 0.072 0.000 0.779 111 P CB 0.563 32.282 31.700 0.032 0.000 0.780 112 D N -0.649 119.806 120.400 0.092 0.000 2.462 112 D HA 0.236 4.867 4.640 -0.015 0.000 0.221 112 D C 1.255 177.610 176.300 0.092 0.000 1.173 112 D CA 0.377 54.423 54.000 0.077 0.000 0.831 112 D CB 0.816 41.651 40.800 0.058 0.000 1.001 112 D HN 0.104 nan 8.370 nan 0.000 0.499 113 G N 1.406 110.283 108.800 0.129 0.000 2.645 113 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.239 113 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.239 113 G C -0.304 174.665 174.900 0.116 0.000 1.331 113 G CA -0.738 44.423 45.100 0.101 0.000 0.890 113 G HN 0.269 nan 8.290 nan 0.000 0.572 114 L N 1.331 122.565 121.223 0.018 0.000 2.325 114 L HA 0.502 4.833 4.340 -0.015 0.000 0.284 114 L C 1.413 178.311 176.870 0.047 0.000 1.089 114 L CA -0.016 54.832 54.840 0.014 0.000 0.836 114 L CB 1.068 43.085 42.059 -0.069 0.000 1.184 114 L HN 0.796 nan 8.230 nan 0.000 0.444 115 R N 1.238 121.787 120.500 0.082 0.000 2.420 115 R HA 0.271 4.602 4.340 -0.015 0.000 0.126 115 R C -0.060 176.274 176.300 0.057 0.000 1.871 115 R CA -0.256 55.880 56.100 0.060 0.000 1.558 115 R CB 0.472 30.807 30.300 0.058 0.000 1.338 115 R HN 0.467 nan 8.270 nan 0.000 0.471 116 T N 1.908 116.498 114.554 0.059 0.000 2.870 116 T HA 0.268 4.609 4.350 -0.015 0.000 0.300 116 T C -0.091 174.655 174.700 0.078 0.000 0.989 116 T CA 0.022 62.152 62.100 0.050 0.000 1.139 116 T CB 1.180 70.065 68.868 0.028 0.000 0.920 116 T HN 0.573 nan 8.240 nan 0.000 0.537 117 T N -1.126 113.474 114.554 0.076 0.000 2.865 117 T HA 0.640 4.981 4.350 -0.015 0.000 0.294 117 T C -0.541 174.227 174.700 0.114 0.000 1.119 117 T CA -0.886 61.275 62.100 0.102 0.000 1.007 117 T CB 0.964 69.887 68.868 0.092 0.000 1.225 117 T HN 0.273 nan 8.240 nan 0.000 0.515 118 V N 1.808 121.807 119.914 0.141 0.000 2.465 118 V HA 0.509 4.620 4.120 -0.015 0.000 0.279 118 V C 0.011 176.180 176.094 0.126 0.000 1.045 118 V CA -0.480 61.930 62.300 0.183 0.000 0.938 118 V CB 1.122 33.069 31.823 0.207 0.000 0.986 118 V HN 0.989 nan 8.190 nan 0.000 0.467 119 Q N 6.682 126.557 119.800 0.125 0.000 2.400 119 Q HA 0.473 4.804 4.340 -0.015 0.000 0.255 119 Q C -2.518 173.503 176.000 0.035 0.000 1.008 119 Q CA -1.337 54.511 55.803 0.076 0.000 0.841 119 Q CB 1.435 30.216 28.738 0.072 0.000 1.220 119 Q HN 0.551 nan 8.270 nan 0.000 0.474 120 P HA 0.204 nan 4.420 nan 0.000 0.271 120 P C 0.006 177.280 177.300 -0.043 0.000 1.233 120 P CA -0.290 62.786 63.100 -0.041 0.000 0.789 120 P CB 0.616 32.304 31.700 -0.020 0.000 0.951 121 G N 1.092 109.842 108.800 -0.083 0.000 2.631 121 G HA2 0.167 4.118 3.960 -0.015 0.000 0.271 121 G HA3 0.167 4.118 3.960 -0.015 0.000 0.271 121 G C -1.581 173.288 174.900 -0.052 0.000 1.302 121 G CA -0.751 44.309 45.100 -0.067 0.000 1.002 121 G HN 0.329 nan 8.290 nan 0.000 0.519 122 P HA -0.070 nan 4.420 nan 0.000 0.222 122 P C 1.977 179.254 177.300 -0.038 0.000 1.147 122 P CA 0.051 63.134 63.100 -0.028 0.000 0.790 122 P CB 0.088 31.771 31.700 -0.027 0.000 0.780 123 L N 0.249 121.430 121.223 -0.071 0.000 2.127 123 L HA -0.125 4.206 4.340 -0.015 0.000 0.211 123 L C 2.130 178.946 176.870 -0.090 0.000 1.089 123 L CA 1.884 56.665 54.840 -0.098 0.000 0.757 123 L CB -1.419 40.550 42.059 -0.150 0.000 0.899 123 L HN -0.075 nan 8.230 nan 0.000 0.434 124 A N -0.934 121.849 122.820 -0.062 0.000 2.121 124 A HA 0.079 4.390 4.320 -0.015 0.000 0.218 124 A C 2.283 179.975 177.584 0.179 0.000 1.154 124 A CA 1.263 53.340 52.037 0.067 0.000 0.679 124 A CB -0.810 18.256 19.000 0.110 0.000 0.795 124 A HN 0.551 nan 8.150 nan 0.000 0.458 125 A N -0.561 122.307 122.820 0.081 0.000 2.195 125 A HA 0.226 4.537 4.320 -0.015 0.000 0.210 125 A C 0.804 178.421 177.584 0.056 0.000 1.165 125 A CA 0.053 52.134 52.037 0.073 0.000 0.806 125 A CB 0.018 19.041 19.000 0.038 0.000 0.847 125 A HN 0.601 nan 8.150 nan 0.000 0.482 126 E N -0.898 119.321 120.200 0.032 0.000 2.280 126 E HA 0.559 4.900 4.350 -0.015 0.000 0.261 126 E C 0.327 176.912 176.600 -0.025 0.000 1.088 126 E CA -0.569 55.820 56.400 -0.018 0.000 0.915 126 E CB 0.870 30.532 29.700 -0.062 0.000 1.141 126 E HN 0.217 nan 8.360 nan 0.000 0.433 127 L N -0.226 120.897 121.223 -0.167 0.000 5.154 127 L HA -0.430 3.901 4.340 -0.015 0.000 0.053 127 L C 1.767 178.646 176.870 0.014 0.000 3.137 127 L CA 1.425 56.024 54.840 -0.402 0.000 1.466 127 L CB -1.109 40.664 42.059 -0.477 0.000 2.980 127 L HN 0.621 nan 8.230 nan 0.000 0.938 128 E N 0.572 120.898 120.200 0.210 0.000 2.265 128 E HA -0.115 4.226 4.350 -0.015 0.000 0.196 128 E C 1.873 178.577 176.600 0.173 0.000 0.996 128 E CA 1.367 57.930 56.400 0.272 0.000 0.832 128 E CB -0.380 29.511 29.700 0.317 0.000 0.756 128 E HN 0.737 nan 8.360 nan 0.000 0.491 129 G N 0.552 109.501 108.800 0.248 0.000 2.598 129 G HA2 -0.090 3.861 3.960 -0.015 0.000 0.215 129 G HA3 -0.090 3.861 3.960 -0.015 0.000 0.215 129 G C 1.488 176.446 174.900 0.097 0.000 1.131 129 G CA 0.647 45.859 45.100 0.188 0.000 0.785 129 G HN 0.360 nan 8.290 nan 0.000 0.539 130 G N 2.177 111.029 108.800 0.086 0.000 2.639 130 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.216 130 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.216 130 G C 0.503 175.431 174.900 0.048 0.000 1.267 130 G CA 1.317 46.456 45.100 0.064 0.000 0.801 130 G HN 0.441 nan 8.290 nan 0.000 0.592 131 P HA 0.004 nan 4.420 nan 0.000 0.219 131 P C 0.412 177.708 177.300 -0.007 0.000 1.150 131 P CA 0.829 63.936 63.100 0.013 0.000 0.814 131 P CB 0.193 31.895 31.700 0.003 0.000 0.787 132 R N 0.522 121.014 120.500 -0.015 0.000 2.587 132 R HA 0.241 4.572 4.340 -0.015 0.000 0.283 132 R C -1.860 174.448 176.300 0.013 0.000 1.472 132 R CA -1.400 54.682 56.100 -0.030 0.000 1.578 132 R CB 0.781 31.012 30.300 -0.115 0.000 1.130 132 R HN 0.132 nan 8.270 nan 0.000 0.602 133 P HA -0.118 nan 4.420 nan 0.000 0.230 133 P C 0.782 178.119 177.300 0.062 0.000 1.158 133 P CA 1.181 64.314 63.100 0.055 0.000 0.769 133 P CB 0.388 32.112 31.700 0.040 0.000 0.807 134 T N -5.922 108.658 114.554 0.044 0.000 3.044 134 T HA 0.074 4.416 4.350 -0.015 0.000 0.260 134 T C 1.584 176.298 174.700 0.023 0.000 1.019 134 T CA -0.028 62.096 62.100 0.039 0.000 0.921 134 T CB -0.956 67.924 68.868 0.020 0.000 1.053 134 T HN 0.046 nan 8.240 nan 0.000 0.533 135 H N 1.110 120.114 119.070 -0.111 0.000 2.321 135 H HA 0.023 4.570 4.556 -0.014 0.000 0.300 135 H C 1.253 176.473 175.328 -0.180 0.000 1.087 135 H CA 1.745 57.659 56.048 -0.224 0.000 1.319 135 H CB -0.534 28.965 29.762 -0.437 0.000 1.379 135 H HN 0.381 nan 8.280 nan 0.000 0.501 136 F N 0.351 120.238 119.950 -0.104 0.000 2.325 136 F HA 0.107 4.624 4.527 -0.016 0.000 0.299 136 F C 2.724 178.454 175.800 -0.117 0.000 1.090 136 F CA 0.827 58.725 58.000 -0.170 0.000 1.392 136 F CB -0.944 38.028 39.000 -0.047 0.000 1.053 136 F HN 0.368 nan 8.300 nan 0.000 0.521 137 A N 0.446 123.325 122.820 0.097 0.000 1.908 137 A HA -0.118 4.193 4.320 -0.015 0.000 0.218 137 A C 2.621 180.233 177.584 0.045 0.000 1.181 137 A CA 1.951 54.028 52.037 0.067 0.000 0.627 137 A CB -1.544 17.491 19.000 0.059 0.000 0.818 137 A HN 0.396 nan 8.150 nan 0.000 0.445 138 G N -0.588 108.205 108.800 -0.011 0.000 2.421 138 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.216 138 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.216 138 G C 1.530 176.446 174.900 0.025 0.000 1.171 138 G CA 1.270 46.371 45.100 0.001 0.000 0.775 138 G HN 0.327 nan 8.290 nan 0.000 0.543 139 V N 1.179 121.046 119.914 -0.078 0.000 2.255 139 V HA -0.170 3.941 4.120 -0.015 0.000 0.247 139 V C 2.919 179.058 176.094 0.074 0.000 1.051 139 V CA 1.629 63.926 62.300 -0.004 0.000 1.018 139 V CB -0.570 31.230 31.823 -0.037 0.000 0.641 139 V HN 0.328 nan 8.190 nan 0.000 0.445 140 L N -0.382 120.879 121.223 0.063 0.000 2.131 140 L HA -0.160 4.171 4.340 -0.015 0.000 0.210 140 L C 2.614 179.551 176.870 0.111 0.000 1.092 140 L CA 1.852 56.726 54.840 0.058 0.000 0.759 140 L CB -1.074 40.997 42.059 0.020 0.000 0.903 140 L HN 0.412 nan 8.230 nan 0.000 0.435 141 T N -0.577 114.056 114.554 0.131 0.000 2.674 141 T HA -0.198 4.143 4.350 -0.015 0.000 0.265 141 T C 1.910 176.714 174.700 0.173 0.000 1.039 141 T CA 1.500 63.700 62.100 0.166 0.000 1.150 141 T CB -0.319 68.666 68.868 0.194 0.000 0.864 141 T HN 0.139 nan 8.240 nan 0.000 0.427 142 V N 1.212 121.250 119.914 0.207 0.000 2.427 142 V HA -0.116 3.995 4.120 -0.015 0.000 0.248 142 V C 2.466 178.663 176.094 0.172 0.000 1.051 142 V CA 1.393 63.820 62.300 0.211 0.000 1.048 142 V CB -0.422 31.600 31.823 0.332 0.000 0.666 142 V HN 0.339 nan 8.190 nan 0.000 0.456 143 V N -0.029 119.996 119.914 0.185 0.000 2.358 143 V HA -0.202 3.909 4.120 -0.015 0.000 0.246 143 V C 2.434 178.623 176.094 0.159 0.000 1.047 143 V CA 2.129 64.553 62.300 0.207 0.000 1.035 143 V CB -0.634 31.324 31.823 0.224 0.000 0.658 143 V HN 0.598 nan 8.190 nan 0.000 0.452 144 L N 0.329 121.634 121.223 0.137 0.000 2.012 144 L HA -0.191 4.141 4.340 -0.015 0.000 0.210 144 L C 2.371 179.291 176.870 0.083 0.000 1.073 144 L CA 2.024 56.940 54.840 0.127 0.000 0.748 144 L CB -0.767 41.389 42.059 0.162 0.000 0.891 144 L HN 0.219 nan 8.230 nan 0.000 0.431 145 K N -0.707 119.730 120.400 0.062 0.000 2.032 145 K HA -0.162 4.149 4.320 -0.015 0.000 0.209 145 K C 2.089 178.700 176.600 0.018 0.000 1.048 145 K CA 1.878 58.169 56.287 0.008 0.000 0.927 145 K CB -0.386 32.082 32.500 -0.053 0.000 0.712 145 K HN 0.340 nan 8.250 nan 0.000 0.441 146 L N 0.846 122.108 121.223 0.065 0.000 2.083 146 L HA -0.191 4.140 4.340 -0.015 0.000 0.209 146 L C 2.295 179.197 176.870 0.052 0.000 1.083 146 L CA 0.995 55.891 54.840 0.092 0.000 0.752 146 L CB -0.433 41.719 42.059 0.155 0.000 0.899 146 L HN 0.187 nan 8.230 nan 0.000 0.433 147 L N -0.815 120.449 121.223 0.068 0.000 2.042 147 L HA -0.225 4.106 4.340 -0.015 0.000 0.210 147 L C 2.810 179.684 176.870 0.006 0.000 1.076 147 L CA 1.054 55.923 54.840 0.048 0.000 0.749 147 L CB -0.492 41.612 42.059 0.076 0.000 0.893 147 L HN 0.356 nan 8.230 nan 0.000 0.432 148 Q N -0.303 119.496 119.800 -0.002 0.000 2.172 148 Q HA -0.056 4.275 4.340 -0.015 0.000 0.200 148 Q C 2.287 178.246 176.000 -0.069 0.000 0.964 148 Q CA 1.315 57.099 55.803 -0.031 0.000 0.855 148 Q CB -0.069 28.652 28.738 -0.029 0.000 0.918 148 Q HN 0.560 nan 8.270 nan 0.000 0.444 149 I N -0.258 120.260 120.570 -0.087 0.000 2.163 149 I HA -0.205 3.956 4.170 -0.015 0.000 0.240 149 I C 2.100 178.096 176.117 -0.202 0.000 1.081 149 I CA 0.911 62.113 61.300 -0.164 0.000 1.353 149 I CB -0.097 37.775 38.000 -0.213 0.000 1.054 149 I HN -0.061 nan 8.210 nan 0.000 0.407 150 V N -0.604 119.211 119.914 -0.164 0.000 2.878 150 V HA 0.032 4.143 4.120 -0.015 0.000 0.250 150 V C 0.891 176.919 176.094 -0.109 0.000 1.075 150 V CA 0.286 62.489 62.300 -0.162 0.000 1.096 150 V CB -0.641 31.114 31.823 -0.113 0.000 0.724 150 V HN 0.409 nan 8.190 nan 0.000 0.467 151 R N -0.080 120.377 120.500 -0.072 0.000 3.188 151 R HA -0.142 4.189 4.340 -0.015 0.000 0.247 151 R C -2.254 174.022 176.300 -0.039 0.000 0.918 151 R CA 0.260 56.330 56.100 -0.050 0.000 0.629 151 R CB -1.765 28.497 30.300 -0.063 0.000 1.087 151 R HN 0.466 nan 8.270 nan 0.000 0.462 152 P HA 0.045 nan 4.420 nan 0.000 0.276 152 P C 0.020 177.322 177.300 0.003 0.000 1.244 152 P CA -0.269 62.831 63.100 -0.001 0.000 0.801 152 P CB 0.691 32.407 31.700 0.027 0.000 1.006 153 D N 0.650 121.057 120.400 0.011 0.000 2.162 153 D HA -0.009 4.622 4.640 -0.015 0.000 0.203 153 D C 0.573 176.872 176.300 -0.002 0.000 0.967 153 D CA 1.278 55.282 54.000 0.007 0.000 0.840 153 D CB 0.460 41.269 40.800 0.015 0.000 0.972 153 D HN 0.401 nan 8.370 nan 0.000 0.482 154 R N -0.072 120.436 120.500 0.013 0.000 2.725 154 R HA 0.579 4.910 4.340 -0.015 0.000 0.277 154 R C -1.250 175.004 176.300 -0.077 0.000 0.987 154 R CA -0.630 55.417 56.100 -0.088 0.000 0.901 154 R CB 3.244 33.448 30.300 -0.160 0.000 1.207 154 R HN -0.173 nan 8.270 nan 0.000 0.463 155 V N 3.231 123.018 119.914 -0.213 0.000 2.735 155 V HA 0.630 4.741 4.120 -0.015 0.000 0.310 155 V C -1.616 174.265 176.094 -0.355 0.000 1.061 155 V CA -0.651 61.577 62.300 -0.120 0.000 0.913 155 V CB 1.635 33.475 31.823 0.029 0.000 1.005 155 V HN 0.579 nan 8.190 nan 0.000 0.428 156 F N 6.379 126.166 119.950 -0.273 0.000 2.467 156 F HA 0.753 5.270 4.527 -0.016 0.000 0.336 156 F C -0.476 175.031 175.800 -0.489 0.000 1.123 156 F CA -0.547 57.328 58.000 -0.208 0.000 0.964 156 F CB 1.767 40.696 39.000 -0.118 0.000 1.136 156 F HN 0.333 nan 8.300 nan 0.000 0.447 157 F N 0.438 120.493 119.950 0.175 0.000 2.588 157 F HA 0.664 5.181 4.527 -0.016 0.000 0.310 157 F C 0.508 176.388 175.800 0.133 0.000 1.082 157 F CA -1.360 56.722 58.000 0.137 0.000 0.929 157 F CB 1.895 40.940 39.000 0.074 0.000 1.254 157 F HN 0.526 nan 8.300 nan 0.000 0.455 158 G N 0.731 109.724 108.800 0.321 0.000 2.415 158 G HA2 0.262 4.213 3.960 -0.015 0.000 0.269 158 G HA3 0.262 4.213 3.960 -0.015 0.000 0.269 158 G C 0.332 175.366 174.900 0.223 0.000 1.209 158 G CA -0.343 44.894 45.100 0.227 0.000 0.835 158 G HN 0.844 nan 8.290 nan 0.000 0.534 159 E N 0.899 121.221 120.200 0.204 0.000 2.338 159 E HA -0.127 4.214 4.350 -0.015 0.000 0.197 159 E C 2.098 178.848 176.600 0.251 0.000 1.007 159 E CA 0.488 57.038 56.400 0.250 0.000 0.849 159 E CB 0.183 30.030 29.700 0.245 0.000 0.774 159 E HN 0.656 nan 8.360 nan 0.000 0.506 160 K N 1.109 121.623 120.400 0.190 0.000 2.103 160 K HA -0.135 4.176 4.320 -0.015 0.000 0.207 160 K C 0.220 176.939 176.600 0.199 0.000 1.048 160 K CA 1.071 57.458 56.287 0.166 0.000 0.930 160 K CB 0.190 32.770 32.500 0.132 0.000 0.716 160 K HN -0.001 nan 8.250 nan 0.000 0.444 161 D N 0.536 121.065 120.400 0.216 0.000 2.639 161 D HA -0.022 4.609 4.640 -0.015 0.000 0.233 161 D C 0.097 176.521 176.300 0.207 0.000 1.161 161 D CA -0.099 54.040 54.000 0.231 0.000 1.003 161 D CB 0.413 41.360 40.800 0.245 0.000 1.034 161 D HN 0.226 nan 8.370 nan 0.000 0.514 162 Y N 1.784 122.145 120.300 0.103 0.000 2.181 162 Y HA -0.253 4.288 4.550 -0.014 0.000 0.288 162 Y C 2.492 178.389 175.900 -0.004 0.000 1.146 162 Y CA 1.819 59.950 58.100 0.051 0.000 1.164 162 Y CB 0.298 38.787 38.460 0.048 0.000 0.982 162 Y HN 0.204 nan 8.280 nan 0.000 0.515 163 Q N -0.047 119.802 119.800 0.082 0.000 2.084 163 Q HA -0.299 4.032 4.340 -0.015 0.000 0.202 163 Q C 2.405 178.195 176.000 -0.350 0.000 0.978 163 Q CA 1.889 57.620 55.803 -0.121 0.000 0.844 163 Q CB -0.257 28.468 28.738 -0.023 0.000 0.898 163 Q HN 0.681 nan 8.270 nan 0.000 0.426 164 Q N -0.011 119.707 119.800 -0.138 0.000 2.077 164 Q HA -0.232 4.099 4.340 -0.015 0.000 0.206 164 Q C 2.145 177.952 176.000 -0.321 0.000 0.989 164 Q CA 1.735 57.458 55.803 -0.133 0.000 0.853 164 Q CB -0.248 28.599 28.738 0.181 0.000 0.907 164 Q HN 0.459 nan 8.270 nan 0.000 0.418 165 L N 0.141 121.184 121.223 -0.299 0.000 2.012 165 L HA -0.161 4.170 4.340 -0.015 0.000 0.210 165 L C 2.202 178.813 176.870 -0.432 0.000 1.073 165 L CA 1.628 56.239 54.840 -0.382 0.000 0.748 165 L CB -0.745 41.135 42.059 -0.299 0.000 0.891 165 L HN 0.161 nan 8.230 nan 0.000 0.431 166 V N -0.311 119.302 119.914 -0.501 0.000 2.332 166 V HA -0.313 3.798 4.120 -0.015 0.000 0.248 166 V C 2.625 178.513 176.094 -0.343 0.000 1.055 166 V CA 2.075 64.125 62.300 -0.416 0.000 1.038 166 V CB -0.622 30.966 31.823 -0.390 0.000 0.651 166 V HN 0.464 nan 8.190 nan 0.000 0.450 167 L N -0.824 120.164 121.223 -0.393 0.000 2.083 167 L HA -0.159 4.172 4.340 -0.015 0.000 0.209 167 L C 2.310 178.989 176.870 -0.319 0.000 1.083 167 L CA 1.526 56.145 54.840 -0.369 0.000 0.752 167 L CB -0.416 41.351 42.059 -0.486 0.000 0.899 167 L HN 0.279 nan 8.230 nan 0.000 0.433 168 I N -0.722 119.634 120.570 -0.358 0.000 2.315 168 I HA -0.262 3.899 4.170 -0.015 0.000 0.248 168 I C 2.679 178.648 176.117 -0.246 0.000 1.117 168 I CA 1.059 62.157 61.300 -0.336 0.000 1.404 168 I CB -0.296 37.367 38.000 -0.561 0.000 1.071 168 I HN 0.182 nan 8.210 nan 0.000 0.419 169 R N 0.546 120.900 120.500 -0.243 0.000 2.091 169 R HA -0.222 4.109 4.340 -0.015 0.000 0.238 169 R C 2.291 178.487 176.300 -0.173 0.000 1.136 169 R CA 1.535 57.528 56.100 -0.179 0.000 0.959 169 R CB -0.429 29.765 30.300 -0.177 0.000 0.856 169 R HN 0.524 nan 8.270 nan 0.000 0.437 170 Q N 0.422 120.099 119.800 -0.206 0.000 2.079 170 Q HA -0.154 4.177 4.340 -0.015 0.000 0.200 170 Q C 2.253 178.095 176.000 -0.263 0.000 0.974 170 Q CA 1.089 56.766 55.803 -0.209 0.000 0.840 170 Q CB -0.206 28.401 28.738 -0.217 0.000 0.898 170 Q HN 0.204 nan 8.270 nan 0.000 0.430 171 L N 0.441 121.490 121.223 -0.291 0.000 1.990 171 L HA -0.201 4.130 4.340 -0.015 0.000 0.213 171 L C 2.172 178.890 176.870 -0.254 0.000 1.072 171 L CA 1.571 56.189 54.840 -0.369 0.000 0.755 171 L CB -0.546 41.372 42.059 -0.236 0.000 0.889 171 L HN -0.019 nan 8.230 nan 0.000 0.432 172 V N 0.060 119.892 119.914 -0.136 0.000 2.295 172 V HA -0.308 3.803 4.120 -0.015 0.000 0.246 172 V C 2.787 178.854 176.094 -0.046 0.000 1.049 172 V CA 1.768 64.036 62.300 -0.053 0.000 1.024 172 V CB -1.324 30.475 31.823 -0.040 0.000 0.648 172 V HN 0.653 nan 8.190 nan 0.000 0.447 173 A N -0.075 122.696 122.820 -0.082 0.000 1.877 173 A HA -0.238 4.073 4.320 -0.015 0.000 0.216 173 A C 1.979 179.533 177.584 -0.050 0.000 1.186 173 A CA 2.042 54.042 52.037 -0.061 0.000 0.620 173 A CB -0.653 18.302 19.000 -0.076 0.000 0.822 173 A HN 0.542 nan 8.150 nan 0.000 0.443 174 D N -1.048 119.277 120.400 -0.125 0.000 2.178 174 D HA -0.055 4.577 4.640 -0.015 0.000 0.202 174 D C 0.837 177.196 176.300 0.098 0.000 0.974 174 D CA 0.931 54.863 54.000 -0.113 0.000 0.841 174 D CB -0.233 40.381 40.800 -0.309 0.000 0.953 174 D HN 0.420 nan 8.370 nan 0.000 0.478 175 F N 0.140 120.077 119.950 -0.022 0.000 2.641 175 F HA 0.163 4.685 4.527 -0.010 0.000 0.302 175 F C 0.185 175.975 175.800 -0.016 0.000 1.098 175 F CA -0.793 57.197 58.000 -0.017 0.000 1.318 175 F CB -1.107 37.885 39.000 -0.014 0.000 1.035 175 F HN -0.162 nan 8.300 nan 0.000 0.551 176 N N 0.270 119.059 118.700 0.149 0.000 2.735 176 N HA -0.225 4.506 4.740 -0.015 0.000 0.248 176 N C -0.631 174.918 175.510 0.065 0.000 1.083 176 N CA 0.195 53.291 53.050 0.076 0.000 0.703 176 N CB -1.771 36.751 38.487 0.058 0.000 1.005 176 N HN 0.198 nan 8.380 nan 0.000 0.550 177 L N -0.094 121.175 121.223 0.077 0.000 2.453 177 L HA 0.135 4.466 4.340 -0.015 0.000 0.272 177 L C 0.841 177.727 176.870 0.027 0.000 1.182 177 L CA 0.087 54.962 54.840 0.058 0.000 0.858 177 L CB 0.365 42.468 42.059 0.073 0.000 1.120 177 L HN 0.117 nan 8.230 nan 0.000 0.474 178 D N 3.329 123.739 120.400 0.018 0.000 2.631 178 D HA 0.342 4.973 4.640 -0.015 0.000 0.227 178 D C -0.968 175.333 176.300 0.002 0.000 1.146 178 D CA 0.137 54.140 54.000 0.005 0.000 1.009 178 D CB 0.467 41.267 40.800 -0.000 0.000 1.057 178 D HN 0.170 nan 8.370 nan 0.000 0.509 179 V N 1.109 121.023 119.914 0.001 0.000 3.048 179 V HA 0.745 4.856 4.120 -0.015 0.000 0.303 179 V C -1.339 174.742 176.094 -0.020 0.000 1.214 179 V CA -0.769 61.528 62.300 -0.005 0.000 0.984 179 V CB 1.981 33.811 31.823 0.012 0.000 1.054 179 V HN 0.361 nan 8.190 nan 0.000 0.430 180 A N 5.232 128.025 122.820 -0.044 0.000 2.301 180 A HA 0.761 5.072 4.320 -0.015 0.000 0.298 180 A C -0.582 176.938 177.584 -0.107 0.000 1.185 180 A CA -0.395 51.600 52.037 -0.069 0.000 0.830 180 A CB 1.113 20.065 19.000 -0.080 0.000 1.112 180 A HN 1.120 nan 8.150 nan 0.000 0.508 181 V N 3.678 123.544 119.914 -0.081 0.000 2.432 181 V HA 0.328 4.439 4.120 -0.015 0.000 0.275 181 V C -0.129 175.893 176.094 -0.120 0.000 1.043 181 V CA -0.292 61.972 62.300 -0.061 0.000 0.925 181 V CB 1.225 33.042 31.823 -0.010 0.000 0.985 181 V HN 0.591 nan 8.190 nan 0.000 0.466 182 V N 4.282 124.062 119.914 -0.224 0.000 2.409 182 V HA 0.616 4.727 4.120 -0.015 0.000 0.291 182 V C 0.734 176.813 176.094 -0.025 0.000 1.020 182 V CA -0.460 61.705 62.300 -0.225 0.000 0.848 182 V CB 1.653 33.122 31.823 -0.589 0.000 0.990 182 V HN 0.939 nan 8.190 nan 0.000 0.430 183 G N 3.665 112.494 108.800 0.048 0.000 2.353 183 G HA2 0.527 4.478 3.960 -0.015 0.000 0.284 183 G HA3 0.527 4.478 3.960 -0.015 0.000 0.284 183 G C -0.722 174.268 174.900 0.149 0.000 1.172 183 G CA -0.247 44.925 45.100 0.121 0.000 0.854 183 G HN 0.540 nan 8.290 nan 0.000 0.485 184 V N 5.000 125.025 119.914 0.185 0.000 2.417 184 V HA 0.319 4.430 4.120 -0.015 0.000 0.291 184 V C -1.962 174.218 176.094 0.144 0.000 1.024 184 V CA -1.646 60.759 62.300 0.175 0.000 0.861 184 V CB 2.098 34.041 31.823 0.199 0.000 0.985 184 V HN 0.601 nan 8.190 nan 0.000 0.436 185 P HA 0.087 nan 4.420 nan 0.000 0.267 185 P C 0.043 177.398 177.300 0.092 0.000 1.200 185 P CA 0.058 63.218 63.100 0.101 0.000 0.772 185 P CB 0.156 31.903 31.700 0.079 0.000 0.855 186 T N 2.112 116.718 114.554 0.087 0.000 2.867 186 T HA 0.107 4.448 4.350 -0.015 0.000 0.297 186 T C 0.384 175.116 174.700 0.054 0.000 0.989 186 T CA -0.066 62.079 62.100 0.075 0.000 1.159 186 T CB -0.113 68.798 68.868 0.071 0.000 0.928 186 T HN 0.054 nan 8.240 nan 0.000 0.538 187 V N 6.018 125.961 119.914 0.048 0.000 2.530 187 V HA 0.367 4.478 4.120 -0.015 0.000 0.282 187 V C 0.627 176.727 176.094 0.011 0.000 1.048 187 V CA -0.280 62.040 62.300 0.033 0.000 0.997 187 V CB 0.781 32.629 31.823 0.042 0.000 0.987 187 V HN 0.739 nan 8.190 nan 0.000 0.477 188 R N 2.711 123.215 120.500 0.006 0.000 2.807 188 R HA 0.505 4.836 4.340 -0.015 0.000 0.276 188 R C -0.622 175.670 176.300 -0.014 0.000 0.979 188 R CA -0.966 55.130 56.100 -0.007 0.000 0.928 188 R CB 1.964 32.266 30.300 0.004 0.000 1.191 188 R HN 0.613 nan 8.270 nan 0.000 0.471 189 E N 0.659 120.844 120.200 -0.025 0.000 2.397 189 E HA 0.044 4.385 4.350 -0.015 0.000 0.254 189 E C 0.906 177.499 176.600 -0.012 0.000 1.231 189 E CA 0.152 56.538 56.400 -0.023 0.000 0.954 189 E CB 0.614 30.295 29.700 -0.031 0.000 1.024 189 E HN 0.755 nan 8.360 nan 0.000 0.481 190 A N 1.297 124.111 122.820 -0.011 0.000 1.978 190 A HA -0.208 4.103 4.320 -0.015 0.000 0.220 190 A C 1.260 178.841 177.584 -0.006 0.000 1.170 190 A CA 2.085 54.118 52.037 -0.006 0.000 0.636 190 A CB -0.448 18.549 19.000 -0.007 0.000 0.810 190 A HN 0.568 nan 8.150 nan 0.000 0.448 191 D N -2.977 117.418 120.400 -0.008 0.000 2.339 191 D HA 0.325 4.956 4.640 -0.015 0.000 0.217 191 D C 1.128 177.425 176.300 -0.005 0.000 1.050 191 D CA 0.985 54.980 54.000 -0.007 0.000 0.856 191 D CB -0.217 40.578 40.800 -0.009 0.000 0.922 191 D HN 0.702 nan 8.370 nan 0.000 0.518 192 G N -0.098 108.700 108.800 -0.004 0.000 2.253 192 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.209 192 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.209 192 G C -0.045 174.852 174.900 -0.004 0.000 0.997 192 G CA -0.118 44.982 45.100 -0.000 0.000 0.640 192 G HN 0.422 nan 8.290 nan 0.000 0.496 193 L N 2.616 123.833 121.223 -0.011 0.000 2.513 193 L HA 0.667 4.999 4.340 -0.015 0.000 0.272 193 L C 1.058 177.915 176.870 -0.021 0.000 1.187 193 L CA 0.278 55.109 54.840 -0.015 0.000 0.895 193 L CB 0.300 42.347 42.059 -0.021 0.000 1.147 193 L HN 1.027 nan 8.230 nan 0.000 0.483 194 A N 7.019 129.831 122.820 -0.014 0.000 2.546 194 A HA 0.202 4.514 4.320 -0.015 0.000 0.243 194 A C 0.459 178.011 177.584 -0.054 0.000 1.063 194 A CA -0.206 51.822 52.037 -0.015 0.000 0.757 194 A CB -0.305 18.699 19.000 0.008 0.000 0.991 194 A HN 0.834 nan 8.150 nan 0.000 0.503 195 M N 2.401 121.945 119.600 -0.093 0.000 2.239 195 M HA 0.277 4.748 4.480 -0.015 0.000 0.348 195 M C 0.505 176.623 176.300 -0.305 0.000 1.239 195 M CA 0.730 55.885 55.300 -0.243 0.000 1.114 195 M CB 0.567 32.971 32.600 -0.328 0.000 1.641 195 M HN 0.787 nan 8.290 nan 0.000 0.453 196 S N 0.612 116.111 115.700 -0.335 0.000 2.535 196 S HA 0.284 4.745 4.470 -0.015 0.000 0.272 196 S C 0.664 175.235 174.600 -0.048 0.000 1.149 196 S CA -0.390 57.743 58.200 -0.111 0.000 0.888 196 S CB 1.394 64.601 63.200 0.011 0.000 1.110 196 S HN 0.804 nan 8.310 nan 0.000 0.463 197 S N 3.729 119.531 115.700 0.171 0.000 2.419 197 S HA -0.108 4.353 4.470 -0.015 0.000 0.233 197 S C 1.536 176.240 174.600 0.174 0.000 1.016 197 S CA 0.735 59.054 58.200 0.198 0.000 0.974 197 S CB -0.456 62.909 63.200 0.274 0.000 0.786 197 S HN 0.773 nan 8.310 nan 0.000 0.492 198 R N 1.479 122.100 120.500 0.201 0.000 2.189 198 R HA 0.117 4.448 4.340 -0.015 0.000 0.223 198 R C 1.600 178.041 176.300 0.236 0.000 1.092 198 R CA 0.909 57.194 56.100 0.309 0.000 0.989 198 R CB -0.453 29.947 30.300 0.167 0.000 0.876 198 R HN 0.406 nan 8.270 nan 0.000 0.457 199 N N 1.510 120.258 118.700 0.080 0.000 2.205 199 N HA -0.193 4.538 4.740 -0.015 0.000 0.186 199 N C 1.647 177.150 175.510 -0.011 0.000 1.015 199 N CA 1.309 54.372 53.050 0.023 0.000 0.862 199 N CB -0.232 38.237 38.487 -0.030 0.000 0.986 199 N HN 0.435 nan 8.380 nan 0.000 0.429 200 R N -0.490 119.954 120.500 -0.093 0.000 2.235 200 R HA -0.046 4.285 4.340 -0.015 0.000 0.213 200 R C 0.991 177.136 176.300 -0.259 0.000 1.059 200 R CA 0.845 56.822 56.100 -0.204 0.000 0.997 200 R CB -0.625 29.498 30.300 -0.295 0.000 0.884 200 R HN 0.239 nan 8.270 nan 0.000 0.462 201 Y N 1.634 121.931 120.300 -0.004 0.000 2.509 201 Y HA 0.143 4.684 4.550 -0.015 0.000 0.293 201 Y C 0.890 176.785 175.900 -0.008 0.000 1.133 201 Y CA 0.060 58.157 58.100 -0.005 0.000 1.283 201 Y CB 0.032 38.490 38.460 -0.004 0.000 1.001 201 Y HN -0.074 nan 8.280 nan 0.000 0.555 202 L N 2.104 123.387 121.223 0.100 0.000 2.367 202 L HA 0.101 4.432 4.340 -0.015 0.000 0.275 202 L C 0.283 177.170 176.870 0.028 0.000 1.129 202 L CA -0.681 54.193 54.840 0.057 0.000 0.839 202 L CB 0.187 42.266 42.059 0.033 0.000 1.133 202 L HN 0.197 nan 8.230 nan 0.000 0.453 203 D N 3.692 124.108 120.400 0.027 0.000 2.371 203 D HA 0.122 4.753 4.640 -0.015 0.000 0.242 203 D C -1.986 174.317 176.300 0.005 0.000 1.218 203 D CA -1.865 52.142 54.000 0.013 0.000 0.945 203 D CB 0.310 41.118 40.800 0.015 0.000 1.137 203 D HN 0.136 nan 8.370 nan 0.000 0.464 204 P HA -0.135 nan 4.420 nan 0.000 0.216 204 P C 1.221 178.520 177.300 -0.002 0.000 1.153 204 P CA 2.613 65.711 63.100 -0.003 0.000 0.858 204 P CB -0.102 31.596 31.700 -0.004 0.000 0.789 205 A N -0.563 122.256 122.820 -0.001 0.000 1.902 205 A HA -0.252 4.059 4.320 -0.015 0.000 0.217 205 A C 2.231 179.815 177.584 -0.001 0.000 1.181 205 A CA 1.624 53.660 52.037 -0.001 0.000 0.623 205 A CB -1.258 17.741 19.000 -0.001 0.000 0.818 205 A HN 0.202 nan 8.150 nan 0.000 0.443 206 Q N -1.312 118.488 119.800 0.002 0.000 2.123 206 Q HA -0.148 4.184 4.340 -0.015 0.000 0.199 206 Q C 2.320 178.320 176.000 0.001 0.000 0.966 206 Q CA 1.464 57.268 55.803 0.002 0.000 0.845 206 Q CB -0.133 28.610 28.738 0.009 0.000 0.907 206 Q HN 0.566 nan 8.270 nan 0.000 0.439 207 R N 1.029 121.530 120.500 0.001 0.000 2.092 207 R HA -0.076 4.255 4.340 -0.015 0.000 0.231 207 R C 1.884 178.181 176.300 -0.006 0.000 1.119 207 R CA 1.569 57.666 56.100 -0.003 0.000 0.970 207 R CB -0.584 29.712 30.300 -0.007 0.000 0.864 207 R HN 0.226 nan 8.270 nan 0.000 0.440 208 A N 0.173 122.989 122.820 -0.006 0.000 1.898 208 A HA 0.039 4.350 4.320 -0.015 0.000 0.216 208 A C 2.340 179.920 177.584 -0.007 0.000 1.181 208 A CA 1.556 53.589 52.037 -0.007 0.000 0.620 208 A CB -0.944 18.052 19.000 -0.006 0.000 0.819 208 A HN 0.473 nan 8.150 nan 0.000 0.442 209 A N -0.295 122.521 122.820 -0.006 0.000 2.014 209 A HA 0.281 4.592 4.320 -0.015 0.000 0.218 209 A C 2.359 179.937 177.584 -0.010 0.000 1.163 209 A CA 1.574 53.606 52.037 -0.008 0.000 0.652 209 A CB -0.777 18.219 19.000 -0.008 0.000 0.808 209 A HN 1.013 nan 8.150 nan 0.000 0.449 210 A N -0.591 122.223 122.820 -0.009 0.000 2.070 210 A HA 0.018 4.329 4.320 -0.015 0.000 0.220 210 A C 2.129 179.706 177.584 -0.011 0.000 1.159 210 A CA 1.397 53.428 52.037 -0.011 0.000 0.656 210 A CB -0.862 18.133 19.000 -0.008 0.000 0.800 210 A HN 0.688 nan 8.150 nan 0.000 0.453 211 V N -0.188 119.720 119.914 -0.010 0.000 2.688 211 V HA -0.211 3.900 4.120 -0.015 0.000 0.256 211 V C 2.660 178.749 176.094 -0.008 0.000 1.084 211 V CA 1.983 64.278 62.300 -0.009 0.000 1.103 211 V CB -0.722 31.096 31.823 -0.008 0.000 0.688 211 V HN 0.615 nan 8.190 nan 0.000 0.480 212 A N -0.427 122.388 122.820 -0.009 0.000 1.978 212 A HA -0.165 4.146 4.320 -0.015 0.000 0.220 212 A C 2.023 179.602 177.584 -0.009 0.000 1.170 212 A CA 1.993 54.025 52.037 -0.009 0.000 0.636 212 A CB -0.510 18.484 19.000 -0.010 0.000 0.810 212 A HN 0.524 nan 8.150 nan 0.000 0.448 213 L N 0.589 121.804 121.223 -0.013 0.000 1.970 213 L HA -0.213 4.118 4.340 -0.015 0.000 0.212 213 L C 3.096 179.963 176.870 -0.005 0.000 1.071 213 L CA 2.573 57.404 54.840 -0.015 0.000 0.751 213 L CB -0.849 41.198 42.059 -0.021 0.000 0.889 213 L HN 0.572 nan 8.230 nan 0.000 0.432 214 S N -0.927 114.772 115.700 -0.002 0.000 2.383 214 S HA -0.115 4.346 4.470 -0.015 0.000 0.227 214 S C 2.129 176.735 174.600 0.011 0.000 1.026 214 S CA 0.734 58.937 58.200 0.006 0.000 0.981 214 S CB -0.792 62.411 63.200 0.006 0.000 0.818 214 S HN 0.326 nan 8.310 nan 0.000 0.472 215 A N 2.300 125.124 122.820 0.006 0.000 1.902 215 A HA 0.277 4.588 4.320 -0.015 0.000 0.217 215 A C 2.560 180.152 177.584 0.013 0.000 1.181 215 A CA 1.802 53.844 52.037 0.008 0.000 0.623 215 A CB -1.522 17.479 19.000 0.001 0.000 0.818 215 A HN 0.862 nan 8.150 nan 0.000 0.443 216 A N -0.254 122.571 122.820 0.008 0.000 1.902 216 A HA -0.059 4.252 4.320 -0.015 0.000 0.217 216 A C 2.195 179.789 177.584 0.017 0.000 1.181 216 A CA 1.557 53.600 52.037 0.010 0.000 0.623 216 A CB -0.598 18.404 19.000 0.003 0.000 0.818 216 A HN 0.477 nan 8.150 nan 0.000 0.443 217 L N -0.250 120.982 121.223 0.015 0.000 2.027 217 L HA -0.159 4.172 4.340 -0.015 0.000 0.206 217 L C 3.081 179.970 176.870 0.030 0.000 1.074 217 L CA 1.877 56.725 54.840 0.014 0.000 0.745 217 L CB -1.025 41.038 42.059 0.006 0.000 0.898 217 L HN 0.662 nan 8.230 nan 0.000 0.433 218 T N -2.386 112.198 114.554 0.051 0.000 2.788 218 T HA -0.126 4.215 4.350 -0.015 0.000 0.268 218 T C 1.949 176.755 174.700 0.177 0.000 1.044 218 T CA 0.949 63.117 62.100 0.113 0.000 1.139 218 T CB -0.384 68.548 68.868 0.107 0.000 0.867 218 T HN 0.298 nan 8.240 nan 0.000 0.454 219 A N 2.142 125.020 122.820 0.097 0.000 1.877 219 A HA 0.279 4.590 4.320 -0.015 0.000 0.216 219 A C 2.884 180.522 177.584 0.089 0.000 1.186 219 A CA 2.090 54.179 52.037 0.087 0.000 0.620 219 A CB -1.513 17.511 19.000 0.040 0.000 0.822 219 A HN 0.788 nan 8.150 nan 0.000 0.443 220 A N -0.122 122.729 122.820 0.052 0.000 1.908 220 A HA 0.102 4.413 4.320 -0.015 0.000 0.218 220 A C 2.515 180.103 177.584 0.007 0.000 1.181 220 A CA 2.297 54.350 52.037 0.026 0.000 0.627 220 A CB -1.083 17.923 19.000 0.010 0.000 0.818 220 A HN 1.149 nan 8.150 nan 0.000 0.445 221 A N -1.017 121.797 122.820 -0.010 0.000 1.940 221 A HA -0.176 4.135 4.320 -0.015 0.000 0.219 221 A C 1.933 179.387 177.584 -0.217 0.000 1.176 221 A CA 1.998 53.962 52.037 -0.121 0.000 0.631 221 A CB -0.776 18.124 19.000 -0.168 0.000 0.814 221 A HN 0.711 nan 8.150 nan 0.000 0.446 222 H N -1.185 117.881 119.070 -0.006 0.000 2.497 222 H HA 0.328 4.875 4.556 -0.015 0.000 0.282 222 H C 2.283 177.609 175.328 -0.004 0.000 1.003 222 H CA 0.856 56.901 56.048 -0.004 0.000 1.307 222 H CB 0.009 29.769 29.762 -0.003 0.000 1.437 222 H HN 0.501 nan 8.280 nan 0.000 0.544 223 A N 0.885 123.760 122.820 0.093 0.000 2.067 223 A HA 0.001 4.312 4.320 -0.015 0.000 0.219 223 A C 2.362 179.957 177.584 0.020 0.000 1.158 223 A CA 1.084 53.151 52.037 0.050 0.000 0.661 223 A CB -0.741 18.282 19.000 0.037 0.000 0.801 223 A HN 0.447 nan 8.150 nan 0.000 0.452 224 A N 0.093 122.912 122.820 -0.002 0.000 2.125 224 A HA -0.062 4.249 4.320 -0.015 0.000 0.219 224 A C 2.291 179.867 177.584 -0.014 0.000 1.156 224 A CA 2.080 54.107 52.037 -0.017 0.000 0.671 224 A CB -1.319 17.657 19.000 -0.040 0.000 0.794 224 A HN 0.777 nan 8.150 nan 0.000 0.459 225 T N -2.403 112.146 114.554 -0.007 0.000 2.849 225 T HA 0.003 4.344 4.350 -0.015 0.000 0.270 225 T C 1.526 176.228 174.700 0.003 0.000 1.066 225 T CA 1.473 63.572 62.100 -0.001 0.000 1.130 225 T CB -0.391 68.483 68.868 0.010 0.000 0.864 225 T HN 0.617 nan 8.240 nan 0.000 0.481 226 A N 0.796 123.619 122.820 0.006 0.000 2.275 226 A HA 0.659 4.970 4.320 -0.015 0.000 0.212 226 A C 1.258 178.843 177.584 0.002 0.000 1.201 226 A CA 0.284 52.324 52.037 0.005 0.000 0.843 226 A CB -0.723 18.283 19.000 0.009 0.000 0.873 226 A HN 1.399 nan 8.150 nan 0.000 0.492 227 G N -2.714 106.085 108.800 -0.001 0.000 2.479 227 G HA2 0.319 4.270 3.960 -0.015 0.000 0.686 227 G HA3 0.319 4.270 3.960 -0.015 0.000 0.686 227 G C 0.713 175.611 174.900 -0.004 0.000 1.295 227 G CA -0.229 44.869 45.100 -0.003 0.000 0.922 227 G HN 1.165 nan 8.290 nan 0.000 0.582 228 A N -0.795 122.022 122.820 -0.005 0.000 1.902 228 A HA 0.009 4.320 4.320 -0.015 0.000 0.217 228 A C 2.290 179.873 177.584 -0.001 0.000 1.181 228 A CA 2.753 54.787 52.037 -0.005 0.000 0.623 228 A CB -0.484 18.512 19.000 -0.006 0.000 0.818 228 A HN 1.197 nan 8.150 nan 0.000 0.443 229 Q N -0.262 119.538 119.800 0.000 0.000 2.119 229 Q HA 0.007 4.338 4.340 -0.015 0.000 0.201 229 Q C 2.068 178.071 176.000 0.004 0.000 0.972 229 Q CA 1.955 57.760 55.803 0.003 0.000 0.847 229 Q CB -0.593 28.147 28.738 0.003 0.000 0.903 229 Q HN 0.567 nan 8.270 nan 0.000 0.433 230 A N 0.096 122.919 122.820 0.004 0.000 1.902 230 A HA -0.062 4.249 4.320 -0.015 0.000 0.217 230 A C 2.246 179.836 177.584 0.008 0.000 1.181 230 A CA 1.821 53.862 52.037 0.007 0.000 0.623 230 A CB -1.089 17.915 19.000 0.008 0.000 0.818 230 A HN 0.484 nan 8.150 nan 0.000 0.443 231 A N -0.322 122.501 122.820 0.005 0.000 1.873 231 A HA -0.022 4.289 4.320 -0.015 0.000 0.215 231 A C 2.178 179.767 177.584 0.007 0.000 1.186 231 A CA 1.486 53.526 52.037 0.005 0.000 0.616 231 A CB -0.639 18.359 19.000 -0.004 0.000 0.823 231 A HN 0.450 nan 8.150 nan 0.000 0.442 232 L N -0.442 120.785 121.223 0.006 0.000 2.046 232 L HA -0.199 4.132 4.340 -0.015 0.000 0.208 232 L C 2.050 178.926 176.870 0.011 0.000 1.077 232 L CA 1.481 56.327 54.840 0.010 0.000 0.747 232 L CB -0.524 41.541 42.059 0.011 0.000 0.896 232 L HN 0.314 nan 8.230 nan 0.000 0.432 233 D N -0.143 120.263 120.400 0.010 0.000 2.144 233 D HA -0.127 4.504 4.640 -0.015 0.000 0.200 233 D C 2.234 178.539 176.300 0.010 0.000 0.978 233 D CA 1.374 55.380 54.000 0.009 0.000 0.833 233 D CB -0.085 40.720 40.800 0.008 0.000 0.961 233 D HN 0.306 nan 8.370 nan 0.000 0.470 234 A N 1.064 123.890 122.820 0.011 0.000 1.902 234 A HA -0.052 4.259 4.320 -0.015 0.000 0.217 234 A C 2.308 179.900 177.584 0.013 0.000 1.181 234 A CA 2.229 54.274 52.037 0.013 0.000 0.623 234 A CB -0.762 18.250 19.000 0.019 0.000 0.818 234 A HN 0.231 nan 8.150 nan 0.000 0.443 235 A N -0.300 122.528 122.820 0.013 0.000 1.902 235 A HA -0.150 4.161 4.320 -0.015 0.000 0.217 235 A C 2.185 179.774 177.584 0.008 0.000 1.181 235 A CA 2.144 54.187 52.037 0.011 0.000 0.623 235 A CB -0.444 18.563 19.000 0.012 0.000 0.818 235 A HN 0.451 nan 8.150 nan 0.000 0.443 236 R N 0.285 120.790 120.500 0.009 0.000 2.081 236 R HA -0.030 4.301 4.340 -0.015 0.000 0.235 236 R C 2.134 178.436 176.300 0.004 0.000 1.131 236 R CA 1.927 58.031 56.100 0.007 0.000 0.960 236 R CB -0.971 29.334 30.300 0.009 0.000 0.856 236 R HN 0.395 nan 8.270 nan 0.000 0.436 237 A N -0.262 122.561 122.820 0.005 0.000 1.883 237 A HA -0.131 4.180 4.320 -0.015 0.000 0.217 237 A C 2.348 179.933 177.584 0.002 0.000 1.186 237 A CA 1.933 53.972 52.037 0.003 0.000 0.624 237 A CB -0.847 18.155 19.000 0.004 0.000 0.822 237 A HN 0.185 nan 8.150 nan 0.000 0.444 238 V N 0.098 120.013 119.914 0.002 0.000 2.295 238 V HA -0.266 3.845 4.120 -0.015 0.000 0.246 238 V C 2.579 178.671 176.094 -0.003 0.000 1.049 238 V CA 2.028 64.328 62.300 0.000 0.000 1.024 238 V CB -0.824 31.001 31.823 0.002 0.000 0.648 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.202 121.019 121.223 -0.004 0.000 2.083 239 L HA -0.193 4.138 4.340 -0.015 0.000 0.209 239 L C 2.230 179.096 176.870 -0.007 0.000 1.083 239 L CA 1.456 56.291 54.840 -0.008 0.000 0.752 239 L CB -0.758 41.294 42.059 -0.011 0.000 0.899 239 L HN 0.320 nan 8.230 nan 0.000 0.433 240 D N 0.187 120.585 120.400 -0.004 0.000 2.309 240 D HA -0.099 4.532 4.640 -0.015 0.000 0.212 240 D C 1.926 178.224 176.300 -0.004 0.000 0.968 240 D CA 1.158 55.156 54.000 -0.003 0.000 0.882 240 D CB 0.148 40.947 40.800 -0.001 0.000 0.918 240 D HN 0.325 nan 8.370 nan 0.000 0.503 241 A N -0.213 122.605 122.820 -0.004 0.000 2.275 241 A HA 0.468 4.779 4.320 -0.015 0.000 0.212 241 A C 1.017 178.598 177.584 -0.005 0.000 1.201 241 A CA 0.205 52.239 52.037 -0.004 0.000 0.843 241 A CB 0.181 19.179 19.000 -0.004 0.000 0.873 241 A HN 0.132 nan 8.150 nan 0.000 0.492 242 A N 1.466 124.282 122.820 -0.007 0.000 2.305 242 A HA 0.670 4.981 4.320 -0.015 0.000 0.322 242 A C -2.616 174.963 177.584 -0.008 0.000 1.187 242 A CA -1.615 50.418 52.037 -0.008 0.000 0.825 242 A CB 0.504 19.499 19.000 -0.010 0.000 1.164 242 A HN 0.218 nan 8.150 nan 0.000 0.498 243 P HA 0.441 nan 4.420 nan 0.000 0.286 243 P C 0.602 177.897 177.300 -0.008 0.000 1.261 243 P CA 0.740 63.836 63.100 -0.007 0.000 0.821 243 P CB 1.292 32.989 31.700 -0.005 0.000 1.013 244 G N 0.869 109.664 108.800 -0.008 0.000 2.198 244 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.260 244 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.260 244 G C -0.235 174.658 174.900 -0.013 0.000 1.025 244 G CA -0.012 45.082 45.100 -0.009 0.000 0.769 244 G HN 0.526 nan 8.290 nan 0.000 0.507 245 V N 0.471 120.376 119.914 -0.016 0.000 2.304 245 V HA 0.712 4.823 4.120 -0.015 0.000 0.278 245 V C 0.574 176.653 176.094 -0.026 0.000 1.018 245 V CA -0.336 61.951 62.300 -0.022 0.000 0.814 245 V CB 1.401 33.211 31.823 -0.022 0.000 1.021 245 V HN 1.062 nan 8.190 nan 0.000 0.440 246 A N 5.498 128.300 122.820 -0.030 0.000 2.391 246 A HA 0.620 4.931 4.320 -0.015 0.000 0.316 246 A C -0.081 177.475 177.584 -0.046 0.000 1.381 246 A CA -0.331 51.688 52.037 -0.030 0.000 0.998 246 A CB 0.269 19.253 19.000 -0.026 0.000 1.147 246 A HN 0.631 nan 8.150 nan 0.000 0.545 247 V N 3.709 123.598 119.914 -0.043 0.000 2.479 247 V HA 0.028 4.139 4.120 -0.015 0.000 0.281 247 V C 0.638 176.697 176.094 -0.059 0.000 1.031 247 V CA 0.233 62.495 62.300 -0.064 0.000 1.038 247 V CB 0.656 32.453 31.823 -0.043 0.000 0.981 247 V HN 0.901 nan 8.190 nan 0.000 0.478 248 D N 2.876 123.204 120.400 -0.118 0.000 2.162 248 D HA 0.091 4.722 4.640 -0.015 0.000 0.205 248 D C 0.040 176.364 176.300 0.040 0.000 0.964 248 D CA 1.476 55.437 54.000 -0.065 0.000 0.847 248 D CB 0.259 41.001 40.800 -0.095 0.000 0.988 248 D HN 0.737 nan 8.370 nan 0.000 0.480 249 Y N -1.788 118.519 120.300 0.012 0.000 2.624 249 Y HA 0.586 5.127 4.550 -0.015 0.000 0.334 249 Y C -1.818 174.089 175.900 0.012 0.000 1.155 249 Y CA -1.717 56.391 58.100 0.013 0.000 1.046 249 Y CB 1.030 39.502 38.460 0.020 0.000 1.316 249 Y HN -0.232 nan 8.280 nan 0.000 0.457 250 L N 2.051 123.427 121.223 0.256 0.000 2.555 250 L HA 0.623 4.954 4.340 -0.015 0.000 0.264 250 L C -1.672 175.292 176.870 0.158 0.000 0.972 250 L CA -0.240 54.706 54.840 0.176 0.000 0.876 250 L CB 1.757 43.859 42.059 0.072 0.000 1.216 250 L HN 0.838 nan 8.230 nan 0.000 0.415 251 E N 4.250 124.548 120.200 0.163 0.000 2.275 251 E HA 0.432 4.773 4.350 -0.015 0.000 0.270 251 E C -1.728 174.894 176.600 0.037 0.000 0.882 251 E CA -0.984 55.459 56.400 0.072 0.000 0.758 251 E CB 3.030 32.740 29.700 0.018 0.000 1.195 251 E HN 0.472 nan 8.360 nan 0.000 0.419 252 L N 3.563 124.793 121.223 0.013 0.000 2.282 252 L HA 0.461 4.792 4.340 -0.015 0.000 0.288 252 L C -0.800 176.063 176.870 -0.012 0.000 1.033 252 L CA -0.065 54.772 54.840 -0.005 0.000 0.807 252 L CB 0.465 42.520 42.059 -0.006 0.000 1.209 252 L HN 0.444 nan 8.230 nan 0.000 0.423 253 R N 1.992 122.481 120.500 -0.019 0.000 2.905 253 R HA 0.434 4.765 4.340 -0.015 0.000 0.260 253 R C -1.092 175.202 176.300 -0.010 0.000 1.086 253 R CA -0.848 55.244 56.100 -0.013 0.000 0.978 253 R CB 1.129 31.425 30.300 -0.007 0.000 1.215 253 R HN 0.782 nan 8.270 nan 0.000 0.480 254 D N -0.325 120.074 120.400 -0.001 0.000 2.393 254 D HA 0.021 4.652 4.640 -0.015 0.000 0.246 254 D C 1.491 177.812 176.300 0.035 0.000 1.275 254 D CA -0.394 53.610 54.000 0.006 0.000 0.979 254 D CB 0.390 41.192 40.800 0.003 0.000 1.101 254 D HN 0.586 nan 8.370 nan 0.000 0.505 255 I N -3.708 116.891 120.570 0.049 0.000 2.614 255 I HA 0.141 4.302 4.170 -0.015 0.000 0.258 255 I C 1.543 177.764 176.117 0.173 0.000 1.189 255 I CA 1.056 62.429 61.300 0.122 0.000 1.462 255 I CB -0.496 37.566 38.000 0.102 0.000 1.092 255 I HN 0.369 nan 8.210 nan 0.000 0.442 256 G N 0.957 109.799 108.800 0.070 0.000 3.233 256 G HA2 0.341 4.292 3.960 -0.015 0.000 0.227 256 G HA3 0.341 4.292 3.960 -0.015 0.000 0.227 256 G C 0.962 175.865 174.900 0.006 0.000 1.175 256 G CA -0.236 44.874 45.100 0.016 0.000 0.781 256 G HN 0.476 nan 8.290 nan 0.000 0.542 257 L N -1.525 119.730 121.223 0.052 0.000 4.560 257 L HA -0.174 4.157 4.340 -0.015 0.000 0.415 257 L C 1.558 178.419 176.870 -0.015 0.000 1.123 257 L CA -0.044 54.812 54.840 0.026 0.000 0.991 257 L CB -1.896 40.172 42.059 0.015 0.000 2.127 257 L HN 0.364 nan 8.230 nan 0.000 0.765 258 G N -0.100 108.692 108.800 -0.014 0.000 2.553 258 G HA2 0.492 4.443 3.960 -0.015 0.000 0.278 258 G HA3 0.492 4.443 3.960 -0.015 0.000 0.278 258 G C -2.432 172.458 174.900 -0.016 0.000 1.349 258 G CA -0.745 44.342 45.100 -0.021 0.000 1.037 258 G HN 0.010 nan 8.290 nan 0.000 0.508 259 P HA 0.137 nan 4.420 nan 0.000 0.268 259 P C -0.066 177.227 177.300 -0.011 0.000 1.205 259 P CA -0.297 62.794 63.100 -0.015 0.000 0.771 259 P CB 0.571 32.263 31.700 -0.014 0.000 0.858 260 M N 6.413 126.007 119.600 -0.011 0.000 2.269 260 M HA 0.171 4.642 4.480 -0.015 0.000 0.350 260 M C -2.050 174.244 176.300 -0.009 0.000 1.429 260 M CA -1.718 53.576 55.300 -0.010 0.000 1.063 260 M CB -0.577 32.016 32.600 -0.011 0.000 1.841 260 M HN 0.218 nan 8.290 nan 0.000 0.455 261 P HA 0.061 nan 4.420 nan 0.000 0.273 261 P C 0.398 177.694 177.300 -0.008 0.000 1.250 261 P CA -0.152 62.943 63.100 -0.008 0.000 0.793 261 P CB 0.539 32.234 31.700 -0.008 0.000 1.011 262 L N -0.783 120.436 121.223 -0.007 0.000 2.093 262 L HA -0.066 4.265 4.340 -0.015 0.000 0.208 262 L C 1.360 178.225 176.870 -0.007 0.000 1.085 262 L CA 1.249 56.085 54.840 -0.006 0.000 0.755 262 L CB -0.740 41.316 42.059 -0.005 0.000 0.904 262 L HN 0.545 nan 8.230 nan 0.000 0.435 263 N N -1.154 117.541 118.700 -0.008 0.000 2.571 263 N HA 0.600 5.331 4.740 -0.015 0.000 0.273 263 N C -0.179 175.325 175.510 -0.010 0.000 1.340 263 N CA 0.034 53.078 53.050 -0.009 0.000 0.789 263 N CB 2.531 41.014 38.487 -0.007 0.000 1.514 263 N HN 0.027 nan 8.380 nan 0.000 0.499 264 G N 0.075 108.868 108.800 -0.011 0.000 2.447 264 G HA2 -0.127 3.824 3.960 -0.015 0.000 0.220 264 G HA3 -0.127 3.824 3.960 -0.015 0.000 0.220 264 G C -1.298 173.593 174.900 -0.015 0.000 1.261 264 G CA -0.632 44.461 45.100 -0.011 0.000 1.000 264 G HN 0.648 nan 8.290 nan 0.000 0.515 265 S N 0.061 115.753 115.700 -0.013 0.000 2.562 265 S HA 0.744 5.205 4.470 -0.015 0.000 0.275 265 S C 0.728 175.316 174.600 -0.019 0.000 1.281 265 S CA 0.491 58.681 58.200 -0.017 0.000 1.045 265 S CB 1.258 64.452 63.200 -0.009 0.000 0.962 265 S HN 1.791 nan 8.310 nan 0.000 0.503 266 G N 0.993 109.773 108.800 -0.034 0.000 2.827 266 G HA2 0.716 4.667 3.960 -0.015 0.000 0.296 266 G HA3 0.716 4.667 3.960 -0.015 0.000 0.296 266 G C -1.608 173.241 174.900 -0.085 0.000 1.362 266 G CA -0.801 44.273 45.100 -0.042 0.000 0.809 266 G HN 0.516 nan 8.290 nan 0.000 0.522 267 R N -1.020 119.415 120.500 -0.108 0.000 2.574 267 R HA 0.632 4.963 4.340 -0.015 0.000 0.288 267 R C -1.734 174.489 176.300 -0.128 0.000 1.004 267 R CA -0.642 55.335 56.100 -0.204 0.000 0.895 267 R CB 1.672 31.723 30.300 -0.415 0.000 1.191 267 R HN 0.520 nan 8.270 nan 0.000 0.444 268 L N 5.130 126.286 121.223 -0.111 0.000 2.296 268 L HA 0.628 4.959 4.340 -0.015 0.000 0.286 268 L C -1.713 175.145 176.870 -0.020 0.000 1.023 268 L CA -0.366 54.448 54.840 -0.043 0.000 0.812 268 L CB 1.256 43.299 42.059 -0.027 0.000 1.223 268 L HN 0.612 nan 8.230 nan 0.000 0.421 269 L N 5.779 127.037 121.223 0.057 0.000 2.362 269 L HA 0.794 5.125 4.340 -0.015 0.000 0.271 269 L C -0.607 176.400 176.870 0.230 0.000 1.002 269 L CA -0.604 54.327 54.840 0.152 0.000 0.818 269 L CB 1.966 44.162 42.059 0.228 0.000 1.298 269 L HN 0.415 nan 8.230 nan 0.000 0.420 270 V N 1.421 121.411 119.914 0.128 0.000 2.925 270 V HA 0.983 5.094 4.120 -0.015 0.000 0.311 270 V C -1.283 174.625 176.094 -0.310 0.000 1.104 270 V CA -0.209 62.052 62.300 -0.065 0.000 0.954 270 V CB 2.045 33.839 31.823 -0.049 0.000 1.022 270 V HN 0.935 nan 8.190 nan 0.000 0.427 271 A N 4.338 126.750 122.820 -0.679 0.000 2.486 271 A HA 1.057 5.368 4.320 -0.015 0.000 0.300 271 A C -0.695 176.668 177.584 -0.367 0.000 1.048 271 A CA -0.034 51.677 52.037 -0.544 0.000 0.696 271 A CB 1.935 20.470 19.000 -0.775 0.000 1.278 271 A HN 2.214 nan 8.150 nan 0.000 0.405 272 A N 1.427 124.125 122.820 -0.205 0.000 2.572 272 A HA 0.835 5.146 4.320 -0.015 0.000 0.295 272 A C -0.784 176.747 177.584 -0.089 0.000 1.072 272 A CA -0.706 51.252 52.037 -0.132 0.000 0.691 272 A CB 1.300 20.242 19.000 -0.096 0.000 1.291 272 A HN 0.797 nan 8.150 nan 0.000 0.404 273 R N 0.255 120.715 120.500 -0.067 0.000 2.338 273 R HA 0.593 4.924 4.340 -0.015 0.000 0.317 273 R C -1.634 174.645 176.300 -0.035 0.000 0.968 273 R CA -0.540 55.531 56.100 -0.049 0.000 0.849 273 R CB 1.326 31.600 30.300 -0.044 0.000 1.128 273 R HN 0.454 nan 8.270 nan 0.000 0.448 274 L N 3.206 124.413 121.223 -0.026 0.000 2.324 274 L HA 0.367 4.698 4.340 -0.015 0.000 0.274 274 L C 0.967 177.831 176.870 -0.011 0.000 1.012 274 L CA 0.287 55.118 54.840 -0.016 0.000 0.859 274 L CB 1.404 43.458 42.059 -0.008 0.000 1.224 274 L HN 0.965 nan 8.230 nan 0.000 0.429 275 G N 2.458 111.251 108.800 -0.012 0.000 2.596 275 G HA2 -0.410 3.541 3.960 -0.015 0.000 0.304 275 G HA3 -0.410 3.541 3.960 -0.015 0.000 0.304 275 G C 0.803 175.689 174.900 -0.023 0.000 1.189 275 G CA 0.639 45.732 45.100 -0.012 0.000 0.986 275 G HN 0.689 nan 8.290 nan 0.000 0.548 276 T N -1.934 112.603 114.554 -0.028 0.000 3.086 276 T HA 0.464 4.805 4.350 -0.015 0.000 0.250 276 T C 0.795 175.456 174.700 -0.066 0.000 1.074 276 T CA 1.387 63.458 62.100 -0.050 0.000 0.988 276 T CB 0.148 68.979 68.868 -0.061 0.000 0.988 276 T HN 0.757 nan 8.240 nan 0.000 0.530 277 T N 2.644 117.171 114.554 -0.044 0.000 2.749 277 T HA 0.474 4.815 4.350 -0.015 0.000 0.287 277 T C -0.370 174.308 174.700 -0.035 0.000 0.970 277 T CA -0.639 61.436 62.100 -0.040 0.000 0.980 277 T CB 1.603 70.478 68.868 0.011 0.000 0.924 277 T HN 0.250 nan 8.240 nan 0.000 0.456 278 R N 3.519 123.992 120.500 -0.045 0.000 2.294 278 R HA 0.606 4.937 4.340 -0.015 0.000 0.319 278 R C -0.974 175.305 176.300 -0.035 0.000 0.984 278 R CA -0.516 55.555 56.100 -0.049 0.000 0.861 278 R CB 0.427 30.691 30.300 -0.060 0.000 1.104 278 R HN 0.570 nan 8.270 nan 0.000 0.451 279 L N 5.597 126.795 121.223 -0.041 0.000 2.333 279 L HA 0.604 4.935 4.340 -0.015 0.000 0.269 279 L C -0.731 176.113 176.870 -0.044 0.000 1.010 279 L CA -1.049 53.775 54.840 -0.027 0.000 0.818 279 L CB 1.776 43.822 42.059 -0.022 0.000 1.306 279 L HN 0.476 nan 8.230 nan 0.000 0.430 280 L N 0.962 122.178 121.223 -0.011 0.000 2.371 280 L HA 0.727 5.058 4.340 -0.015 0.000 0.262 280 L C -1.286 175.598 176.870 0.023 0.000 1.006 280 L CA -0.646 54.194 54.840 -0.001 0.000 0.818 280 L CB 2.322 44.417 42.059 0.061 0.000 1.354 280 L HN 0.493 nan 8.230 nan 0.000 0.415 281 D N 0.478 120.895 120.400 0.030 0.000 2.622 281 D HA 0.495 5.126 4.640 -0.015 0.000 0.255 281 D C -1.866 174.464 176.300 0.050 0.000 1.246 281 D CA -0.281 53.744 54.000 0.040 0.000 0.795 281 D CB 2.778 43.587 40.800 0.015 0.000 1.369 281 D HN 0.751 nan 8.370 nan 0.000 0.425 282 N N 0.008 118.727 118.700 0.033 0.000 2.961 282 N HA 0.633 5.364 4.740 -0.015 0.000 0.245 282 N C -1.783 173.696 175.510 -0.052 0.000 1.404 282 N CA -0.766 52.277 53.050 -0.011 0.000 0.880 282 N CB 1.597 40.069 38.487 -0.024 0.000 1.461 282 N HN 0.407 nan 8.380 nan 0.000 0.510 283 I N -0.353 120.155 120.570 -0.104 0.000 2.841 283 I HA 0.696 4.857 4.170 -0.015 0.000 0.298 283 I C -0.914 175.115 176.117 -0.147 0.000 1.304 283 I CA -1.070 60.171 61.300 -0.098 0.000 1.019 283 I CB 2.061 40.032 38.000 -0.049 0.000 1.282 283 I HN 0.982 nan 8.210 nan 0.000 0.432 284 A N 7.170 129.914 122.820 -0.127 0.000 2.511 284 A HA 0.513 4.824 4.320 -0.015 0.000 0.242 284 A C -0.663 176.863 177.584 -0.097 0.000 1.069 284 A CA 0.248 52.215 52.037 -0.117 0.000 0.763 284 A CB -0.016 18.941 19.000 -0.072 0.000 1.001 284 A HN 0.466 nan 8.150 nan 0.000 0.498 285 I N 2.053 122.568 120.570 -0.090 0.000 2.545 285 I HA 0.361 4.522 4.170 -0.015 0.000 0.292 285 I C -0.645 175.435 176.117 -0.062 0.000 1.040 285 I CA -0.495 60.759 61.300 -0.077 0.000 1.068 285 I CB 1.945 39.906 38.000 -0.065 0.000 1.251 285 I HN 0.608 nan 8.210 nan 0.000 0.424 286 E N 5.844 126.006 120.200 -0.063 0.000 2.165 286 E HA 0.407 4.748 4.350 -0.015 0.000 0.266 286 E C -0.543 176.033 176.600 -0.039 0.000 0.889 286 E CA -0.800 55.573 56.400 -0.046 0.000 0.756 286 E CB 2.619 32.292 29.700 -0.045 0.000 1.131 286 E HN 0.274 nan 8.360 nan 0.000 0.411 287 I N 2.437 122.989 120.570 -0.029 0.000 2.322 287 I HA 0.291 4.452 4.170 -0.015 0.000 0.292 287 I C 1.166 177.273 176.117 -0.017 0.000 1.060 287 I CA 0.764 62.050 61.300 -0.022 0.000 1.309 287 I CB -0.288 37.701 38.000 -0.018 0.000 1.415 287 I HN 0.674 nan 8.210 nan 0.000 0.492 288 G N 0.000 108.791 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 288 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925