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 2af3_1_C DATA FIRST_RESID 2 DATA SEQUENCE VTFLEKISER AKKLNKTIAL PETEDIRTLQ AAAKILERGI ADIVLVGNEA DATA SEQUENCE DIKALAGDLD LSKAKIVDPK TYEKKDEYIN AFYELRKHKG ITLENAAEIM DATA SEQUENCE SDYVYFAVMM AKLGEVDGVV SGAAHSSSDT LRPAVQIVKT AKGAALASAF DATA SEQUENCE FIISVPDCEY GSDGTFLFAD SGMVEMPSVE DVANIAVISA KTFELLVQDV DATA SEQUENCE PKVAMLSYST KGSAKSKLTE ATIASTKLAQ ELAPDIAIDG ELQVDAAIVP DATA SEQUENCE KVAASKAPGS PVAGKANVFI FPDLNCGNIA YKIAQRLAKA EAYGPITQGL DATA SEQUENCE AKPINDLSRG CSDEDIVGAV AITCVQAAAQ DK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.110 176.094 0.027 0.000 1.182 2 V CA 0.000 62.308 62.300 0.014 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 3 T N 0.428 115.020 114.554 0.063 0.000 0.546 3 T HA -0.253 4.100 4.350 0.005 0.000 0.773 3 T C 0.207 174.954 174.700 0.078 0.000 0.992 3 T CA 1.166 63.338 62.100 0.119 0.000 4.073 3 T CB -1.140 67.820 68.868 0.153 0.000 2.301 3 T HN 1.672 nan 8.240 nan 0.000 0.397 4 F N 4.844 124.758 119.950 -0.060 0.000 2.076 4 F HA -0.225 4.305 4.527 0.005 0.000 0.294 4 F C 1.819 177.456 175.800 -0.272 0.000 1.078 4 F CA 2.762 60.628 58.000 -0.223 0.000 1.247 4 F CB -0.506 38.239 39.000 -0.426 0.000 0.984 4 F HN 0.668 nan 8.300 nan 0.000 0.491 5 L N 0.578 121.642 121.223 -0.264 0.000 2.083 5 L HA -0.166 4.177 4.340 0.005 0.000 0.209 5 L C 2.292 179.017 176.870 -0.241 0.000 1.083 5 L CA 1.946 56.606 54.840 -0.300 0.000 0.752 5 L CB -0.973 41.100 42.059 0.022 0.000 0.899 5 L HN 0.297 nan 8.230 nan 0.000 0.433 6 E N -0.973 119.145 120.200 -0.137 0.000 2.046 6 E HA -0.222 4.131 4.350 0.005 0.000 0.190 6 E C 2.126 178.634 176.600 -0.152 0.000 0.982 6 E CA 0.909 57.244 56.400 -0.108 0.000 0.800 6 E CB -0.092 29.579 29.700 -0.048 0.000 0.756 6 E HN 0.397 nan 8.360 nan 0.000 0.449 7 K N 0.599 120.890 120.400 -0.182 0.000 2.077 7 K HA -0.201 4.122 4.320 0.005 0.000 0.213 7 K C 2.101 178.547 176.600 -0.257 0.000 1.051 7 K CA 1.343 57.510 56.287 -0.200 0.000 0.929 7 K CB -0.091 32.281 32.500 -0.213 0.000 0.715 7 K HN 0.110 nan 8.250 nan 0.000 0.451 8 I N 0.700 121.030 120.570 -0.400 0.000 2.202 8 I HA -0.207 3.966 4.170 0.005 0.000 0.242 8 I C 2.135 178.112 176.117 -0.234 0.000 1.091 8 I CA 1.337 62.399 61.300 -0.397 0.000 1.368 8 I CB -0.970 36.651 38.000 -0.631 0.000 1.058 8 I HN 0.088 nan 8.210 nan 0.000 0.410 9 S N 0.471 116.054 115.700 -0.195 0.000 2.370 9 S HA -0.209 4.264 4.470 0.005 0.000 0.226 9 S C 1.877 176.419 174.600 -0.097 0.000 1.033 9 S CA 1.326 59.453 58.200 -0.122 0.000 1.011 9 S CB -0.149 62.996 63.200 -0.092 0.000 0.852 9 S HN 0.357 nan 8.310 nan 0.000 0.457 10 E N 1.516 121.656 120.200 -0.100 0.000 2.017 10 E HA -0.056 4.297 4.350 0.005 0.000 0.193 10 E C 2.216 178.770 176.600 -0.077 0.000 0.997 10 E CA 1.234 57.588 56.400 -0.077 0.000 0.804 10 E CB -0.187 29.470 29.700 -0.071 0.000 0.757 10 E HN 0.331 nan 8.360 nan 0.000 0.448 11 R N -0.107 120.337 120.500 -0.094 0.000 2.113 11 R HA -0.230 4.113 4.340 0.005 0.000 0.244 11 R C 2.335 178.591 176.300 -0.072 0.000 1.142 11 R CA 1.494 57.543 56.100 -0.084 0.000 0.953 11 R CB -0.626 29.612 30.300 -0.103 0.000 0.860 11 R HN 0.236 nan 8.270 nan 0.000 0.438 12 A N 1.409 124.181 122.820 -0.081 0.000 1.903 12 A HA -0.280 4.043 4.320 0.005 0.000 0.219 12 A C 1.962 179.518 177.584 -0.048 0.000 1.191 12 A CA 1.966 53.965 52.037 -0.064 0.000 0.638 12 A CB -0.425 18.534 19.000 -0.068 0.000 0.823 12 A HN 0.284 nan 8.150 nan 0.000 0.451 13 K N -0.367 120.005 120.400 -0.047 0.000 2.148 13 K HA -0.094 4.229 4.320 0.005 0.000 0.204 13 K C 1.918 178.499 176.600 -0.031 0.000 1.050 13 K CA 1.470 57.736 56.287 -0.036 0.000 0.942 13 K CB -0.088 32.391 32.500 -0.035 0.000 0.724 13 K HN 0.485 nan 8.250 nan 0.000 0.446 14 K N 0.395 120.774 120.400 -0.035 0.000 2.228 14 K HA 0.038 4.361 4.320 0.005 0.000 0.202 14 K C 0.781 177.365 176.600 -0.026 0.000 1.051 14 K CA 0.358 56.627 56.287 -0.029 0.000 0.960 14 K CB 0.018 32.499 32.500 -0.032 0.000 0.743 14 K HN 0.067 nan 8.250 nan 0.000 0.458 15 L N 0.978 122.183 121.223 -0.030 0.000 2.475 15 L HA 0.049 4.392 4.340 0.005 0.000 0.253 15 L C 0.193 177.051 176.870 -0.020 0.000 1.198 15 L CA 0.002 54.827 54.840 -0.025 0.000 0.814 15 L CB 0.354 42.395 42.059 -0.029 0.000 1.134 15 L HN 0.073 nan 8.230 nan 0.000 0.478 16 N N 0.366 119.056 118.700 -0.015 0.000 2.735 16 N HA 0.149 4.891 4.740 0.005 0.000 0.312 16 N C -1.134 174.370 175.510 -0.009 0.000 1.843 16 N CA -0.297 52.746 53.050 -0.011 0.000 0.945 16 N CB 0.484 38.966 38.487 -0.008 0.000 1.299 16 N HN 0.323 nan 8.380 nan 0.000 0.489 17 K N 0.442 120.836 120.400 -0.011 0.000 2.118 17 K HA 0.435 4.758 4.320 0.005 0.000 0.254 17 K C -0.185 176.411 176.600 -0.006 0.000 0.961 17 K CA -0.344 55.938 56.287 -0.009 0.000 0.876 17 K CB 1.724 34.217 32.500 -0.012 0.000 1.077 17 K HN -0.004 nan 8.250 nan 0.000 0.440 18 T N 2.521 117.073 114.554 -0.003 0.000 2.797 18 T HA 0.487 4.840 4.350 0.005 0.000 0.279 18 T C -0.042 174.657 174.700 -0.003 0.000 0.991 18 T CA -0.633 61.467 62.100 -0.001 0.000 0.979 18 T CB 0.664 69.535 68.868 0.006 0.000 0.943 18 T HN 0.209 nan 8.240 nan 0.000 0.444 19 I N 2.396 122.964 120.570 -0.004 0.000 2.569 19 I HA 0.609 4.782 4.170 0.005 0.000 0.296 19 I C 0.304 176.419 176.117 -0.004 0.000 1.028 19 I CA -1.326 59.971 61.300 -0.005 0.000 1.082 19 I CB 1.464 39.459 38.000 -0.007 0.000 1.264 19 I HN 0.675 nan 8.210 nan 0.000 0.429 20 A N 7.168 129.986 122.820 -0.003 0.000 2.309 20 A HA 0.763 5.086 4.320 0.005 0.000 0.298 20 A C -0.545 177.041 177.584 0.004 0.000 1.165 20 A CA -0.435 51.602 52.037 0.001 0.000 0.821 20 A CB 0.524 19.529 19.000 0.008 0.000 1.102 20 A HN 0.679 nan 8.150 nan 0.000 0.500 21 L N 4.847 126.074 121.223 0.006 0.000 2.366 21 L HA 0.336 4.679 4.340 0.005 0.000 0.266 21 L C -1.690 175.200 176.870 0.033 0.000 1.010 21 L CA -1.600 53.251 54.840 0.018 0.000 0.879 21 L CB 2.236 44.304 42.059 0.014 0.000 1.228 21 L HN 0.585 nan 8.230 nan 0.000 0.439 22 P HA -0.063 nan 4.420 nan 0.000 0.236 22 P C 0.291 177.712 177.300 0.202 0.000 1.177 22 P CA 0.660 63.835 63.100 0.125 0.000 0.773 22 P CB 0.392 32.173 31.700 0.135 0.000 0.878 23 E N 0.297 120.591 120.200 0.157 0.000 2.392 23 E HA 0.066 4.419 4.350 0.005 0.000 0.307 23 E C 0.713 177.394 176.600 0.135 0.000 1.505 23 E CA -0.013 56.497 56.400 0.183 0.000 1.716 23 E CB -0.257 29.542 29.700 0.164 0.000 1.450 23 E HN 0.271 nan 8.360 nan 0.000 0.484 24 T N -2.435 112.214 114.554 0.158 0.000 3.118 24 T HA -0.029 4.324 4.350 0.005 0.000 0.260 24 T C 1.161 175.920 174.700 0.099 0.000 1.139 24 T CA 0.357 62.514 62.100 0.096 0.000 1.085 24 T CB 0.035 68.930 68.868 0.044 0.000 0.934 24 T HN 0.218 nan 8.240 nan 0.000 0.518 25 E N 0.857 121.131 120.200 0.124 0.000 2.465 25 E HA 0.160 4.513 4.350 0.005 0.000 0.191 25 E C -0.354 176.271 176.600 0.042 0.000 1.053 25 E CA -0.169 56.276 56.400 0.076 0.000 0.869 25 E CB 0.222 29.962 29.700 0.068 0.000 0.977 25 E HN 0.532 nan 8.360 nan 0.000 0.483 26 D N 0.543 120.970 120.400 0.045 0.000 2.233 26 D HA 0.155 4.798 4.640 0.005 0.000 0.240 26 D C 0.632 176.948 176.300 0.026 0.000 1.074 26 D CA -0.254 53.763 54.000 0.028 0.000 0.838 26 D CB 1.098 41.917 40.800 0.031 0.000 1.124 26 D HN -0.070 nan 8.370 nan 0.000 0.475 27 I N 3.427 124.007 120.570 0.017 0.000 2.614 27 I HA -0.166 4.007 4.170 0.005 0.000 0.258 27 I C 1.688 177.814 176.117 0.015 0.000 1.189 27 I CA 0.875 62.184 61.300 0.015 0.000 1.462 27 I CB 0.118 38.124 38.000 0.010 0.000 1.092 27 I HN 0.453 nan 8.210 nan 0.000 0.442 28 R N -0.299 120.211 120.500 0.016 0.000 2.115 28 R HA -0.114 4.229 4.340 0.005 0.000 0.230 28 R C 2.061 178.372 176.300 0.019 0.000 1.111 28 R CA 1.902 58.012 56.100 0.016 0.000 0.976 28 R CB -0.461 29.849 30.300 0.017 0.000 0.870 28 R HN 0.369 nan 8.270 nan 0.000 0.445 29 T N 1.456 116.025 114.554 0.024 0.000 2.737 29 T HA -0.058 4.295 4.350 0.005 0.000 0.265 29 T C 1.888 176.599 174.700 0.018 0.000 1.038 29 T CA 0.982 63.098 62.100 0.026 0.000 1.144 29 T CB -0.151 68.740 68.868 0.039 0.000 0.866 29 T HN 0.102 nan 8.240 nan 0.000 0.434 30 L N 0.734 121.966 121.223 0.017 0.000 1.994 30 L HA -0.174 4.169 4.340 0.005 0.000 0.208 30 L C 2.957 179.831 176.870 0.007 0.000 1.071 30 L CA 1.530 56.377 54.840 0.010 0.000 0.745 30 L CB -0.781 41.284 42.059 0.010 0.000 0.892 30 L HN 0.267 nan 8.230 nan 0.000 0.431 31 Q N -0.043 119.762 119.800 0.008 0.000 2.045 31 Q HA -0.267 4.076 4.340 0.005 0.000 0.206 31 Q C 2.431 178.434 176.000 0.006 0.000 0.991 31 Q CA 2.090 57.897 55.803 0.007 0.000 0.851 31 Q CB -0.400 28.342 28.738 0.008 0.000 0.911 31 Q HN 0.580 nan 8.270 nan 0.000 0.418 32 A N 0.982 123.807 122.820 0.008 0.000 1.883 32 A HA -0.219 4.104 4.320 0.005 0.000 0.217 32 A C 2.313 179.900 177.584 0.004 0.000 1.186 32 A CA 1.834 53.875 52.037 0.007 0.000 0.624 32 A CB -1.172 17.834 19.000 0.010 0.000 0.822 32 A HN 0.449 nan 8.150 nan 0.000 0.444 33 A N -0.049 122.774 122.820 0.004 0.000 1.869 33 A HA -0.033 4.290 4.320 0.005 0.000 0.218 33 A C 2.590 180.173 177.584 -0.002 0.000 1.203 33 A CA 3.103 55.140 52.037 0.000 0.000 0.638 33 A CB -1.374 17.626 19.000 -0.000 0.000 0.831 33 A HN 1.297 nan 8.150 nan 0.000 0.450 34 A N -0.733 122.087 122.820 -0.001 0.000 1.883 34 A HA -0.208 4.115 4.320 0.005 0.000 0.217 34 A C 2.120 179.702 177.584 -0.002 0.000 1.186 34 A CA 2.010 54.046 52.037 -0.002 0.000 0.624 34 A CB -0.547 18.453 19.000 -0.001 0.000 0.822 34 A HN 0.580 nan 8.150 nan 0.000 0.444 35 K N -0.602 119.797 120.400 -0.001 0.000 2.044 35 K HA -0.155 4.168 4.320 0.005 0.000 0.210 35 K C 1.821 178.419 176.600 -0.005 0.000 1.049 35 K CA 1.784 58.070 56.287 -0.002 0.000 0.927 35 K CB -0.434 32.066 32.500 0.000 0.000 0.713 35 K HN 0.572 nan 8.250 nan 0.000 0.443 36 I N 0.884 121.451 120.570 -0.005 0.000 2.315 36 I HA -0.279 3.894 4.170 0.005 0.000 0.248 36 I C 2.097 178.209 176.117 -0.009 0.000 1.117 36 I CA 1.083 62.378 61.300 -0.008 0.000 1.404 36 I CB -0.155 37.841 38.000 -0.008 0.000 1.071 36 I HN 0.104 nan 8.210 nan 0.000 0.419 37 L N -0.096 121.123 121.223 -0.007 0.000 2.049 37 L HA -0.145 4.198 4.340 0.005 0.000 0.203 37 L C 2.677 179.543 176.870 -0.007 0.000 1.074 37 L CA 1.040 55.876 54.840 -0.007 0.000 0.749 37 L CB -0.777 41.278 42.059 -0.006 0.000 0.907 37 L HN 0.175 nan 8.230 nan 0.000 0.439 38 E N 1.206 121.402 120.200 -0.006 0.000 2.147 38 E HA -0.265 4.088 4.350 0.005 0.000 0.199 38 E C 2.185 178.781 176.600 -0.008 0.000 1.005 38 E CA 1.687 58.084 56.400 -0.006 0.000 0.810 38 E CB 0.044 29.741 29.700 -0.004 0.000 0.736 38 E HN 0.436 nan 8.360 nan 0.000 0.460 39 R N -1.437 119.057 120.500 -0.009 0.000 2.276 39 R HA 0.082 4.425 4.340 0.005 0.000 0.196 39 R C 1.456 177.747 176.300 -0.014 0.000 0.961 39 R CA 0.575 56.668 56.100 -0.012 0.000 1.024 39 R CB 0.159 30.451 30.300 -0.013 0.000 0.940 39 R HN 0.281 nan 8.270 nan 0.000 0.480 40 G N 1.157 109.949 108.800 -0.013 0.000 2.160 40 G HA2 -0.270 3.693 3.960 0.005 0.000 0.251 40 G HA3 -0.270 3.693 3.960 0.005 0.000 0.251 40 G C 0.643 175.532 174.900 -0.019 0.000 1.008 40 G CA 0.196 45.287 45.100 -0.015 0.000 0.724 40 G HN 0.296 nan 8.290 nan 0.000 0.514 41 I N 0.204 120.762 120.570 -0.020 0.000 2.353 41 I HA 0.334 4.507 4.170 0.005 0.000 0.248 41 I C 1.578 177.681 176.117 -0.023 0.000 1.119 41 I CA 1.800 63.085 61.300 -0.025 0.000 1.417 41 I CB -0.042 37.942 38.000 -0.027 0.000 1.078 41 I HN 0.713 nan 8.210 nan 0.000 0.421 42 A N -0.747 122.062 122.820 -0.017 0.000 2.586 42 A HA 0.440 4.763 4.320 0.005 0.000 0.291 42 A C -1.606 175.972 177.584 -0.010 0.000 1.062 42 A CA -0.833 51.195 52.037 -0.014 0.000 0.666 42 A CB 0.622 19.613 19.000 -0.015 0.000 1.281 42 A HN -0.070 nan 8.150 nan 0.000 0.421 43 D N 0.595 120.991 120.400 -0.007 0.000 2.313 43 D HA 0.556 5.199 4.640 0.005 0.000 0.247 43 D C -0.236 176.060 176.300 -0.005 0.000 1.094 43 D CA 0.318 54.315 54.000 -0.005 0.000 0.925 43 D CB 0.801 41.601 40.800 -0.001 0.000 1.188 43 D HN 0.312 nan 8.370 nan 0.000 0.430 44 I N 1.387 121.954 120.570 -0.006 0.000 2.465 44 I HA 0.219 4.392 4.170 0.005 0.000 0.291 44 I C -0.353 175.757 176.117 -0.012 0.000 1.014 44 I CA -0.832 60.464 61.300 -0.008 0.000 1.093 44 I CB 1.591 39.586 38.000 -0.009 0.000 1.267 44 I HN -0.003 nan 8.210 nan 0.000 0.431 45 V N 6.849 126.755 119.914 -0.014 0.000 2.350 45 V HA 0.363 4.486 4.120 0.005 0.000 0.276 45 V C 0.284 176.357 176.094 -0.034 0.000 1.028 45 V CA -0.583 61.700 62.300 -0.028 0.000 0.860 45 V CB 1.577 33.383 31.823 -0.029 0.000 0.990 45 V HN 0.423 nan 8.190 nan 0.000 0.453 46 L N 5.798 126.991 121.223 -0.049 0.000 2.281 46 L HA 0.417 4.760 4.340 0.005 0.000 0.285 46 L C -0.261 176.543 176.870 -0.109 0.000 1.074 46 L CA -0.440 54.365 54.840 -0.058 0.000 0.817 46 L CB 1.427 43.455 42.059 -0.052 0.000 1.168 46 L HN 0.365 nan 8.230 nan 0.000 0.434 47 V N 3.688 123.533 119.914 -0.116 0.000 2.364 47 V HA 0.821 4.943 4.120 0.005 0.000 0.272 47 V C 0.646 176.467 176.094 -0.456 0.000 1.036 47 V CA 0.080 62.247 62.300 -0.223 0.000 0.880 47 V CB 0.549 32.317 31.823 -0.092 0.000 0.991 47 V HN 1.047 nan 8.190 nan 0.000 0.460 48 G N 4.523 112.940 108.800 -0.638 0.000 2.399 48 G HA2 0.150 4.113 3.960 0.005 0.000 0.256 48 G HA3 0.150 4.113 3.960 0.005 0.000 0.256 48 G C -1.402 173.213 174.900 -0.476 0.000 1.236 48 G CA -0.772 43.784 45.100 -0.906 0.000 0.914 48 G HN 0.646 nan 8.290 nan 0.000 0.482 49 N N 0.068 118.626 118.700 -0.238 0.000 2.437 49 N HA 0.354 5.097 4.740 0.005 0.000 0.259 49 N C 0.873 176.340 175.510 -0.073 0.000 0.983 49 N CA -0.072 52.914 53.050 -0.107 0.000 0.937 49 N CB 1.908 40.398 38.487 0.005 0.000 1.122 49 N HN 0.610 nan 8.380 nan 0.000 0.499 50 E N 3.116 123.274 120.200 -0.071 0.000 2.085 50 E HA -0.245 4.108 4.350 0.005 0.000 0.194 50 E C 1.399 177.982 176.600 -0.028 0.000 0.994 50 E CA 1.342 57.713 56.400 -0.050 0.000 0.801 50 E CB 0.001 29.675 29.700 -0.043 0.000 0.743 50 E HN 0.776 nan 8.360 nan 0.000 0.453 51 A N 0.993 123.801 122.820 -0.020 0.000 1.908 51 A HA -0.247 4.076 4.320 0.005 0.000 0.218 51 A C 1.906 179.488 177.584 -0.003 0.000 1.181 51 A CA 2.054 54.085 52.037 -0.009 0.000 0.627 51 A CB -0.602 18.395 19.000 -0.005 0.000 0.818 51 A HN 0.286 nan 8.150 nan 0.000 0.445 52 D N -0.469 119.932 120.400 0.003 0.000 2.103 52 D HA -0.060 4.583 4.640 0.005 0.000 0.199 52 D C 1.798 178.103 176.300 0.010 0.000 0.978 52 D CA 1.123 55.131 54.000 0.015 0.000 0.829 52 D CB -0.195 40.628 40.800 0.038 0.000 0.981 52 D HN 0.460 nan 8.370 nan 0.000 0.464 53 I N 0.485 121.054 120.570 -0.001 0.000 2.127 53 I HA -0.297 3.876 4.170 0.005 0.000 0.241 53 I C 2.327 178.441 176.117 -0.004 0.000 1.075 53 I CA 1.253 62.550 61.300 -0.005 0.000 1.334 53 I CB -0.193 37.795 38.000 -0.021 0.000 1.040 53 I HN -0.036 nan 8.210 nan 0.000 0.405 54 K N 0.570 120.965 120.400 -0.008 0.000 2.074 54 K HA -0.209 4.114 4.320 0.005 0.000 0.209 54 K C 2.165 178.763 176.600 -0.002 0.000 1.048 54 K CA 1.702 57.985 56.287 -0.006 0.000 0.926 54 K CB -0.285 32.210 32.500 -0.008 0.000 0.713 54 K HN 0.389 nan 8.250 nan 0.000 0.444 55 A N 0.443 123.263 122.820 0.000 0.000 1.970 55 A HA -0.073 4.250 4.320 0.005 0.000 0.216 55 A C 1.938 179.524 177.584 0.004 0.000 1.170 55 A CA 0.876 52.915 52.037 0.002 0.000 0.645 55 A CB -0.205 18.798 19.000 0.004 0.000 0.816 55 A HN 0.131 nan 8.150 nan 0.000 0.447 56 L N -0.721 120.505 121.223 0.006 0.000 2.179 56 L HA 0.105 4.448 4.340 0.005 0.000 0.208 56 L C 2.704 179.577 176.870 0.005 0.000 1.096 56 L CA 1.668 56.512 54.840 0.007 0.000 0.779 56 L CB -0.679 41.388 42.059 0.013 0.000 0.922 56 L HN 0.354 nan 8.230 nan 0.000 0.443 57 A N -1.446 121.376 122.820 0.003 0.000 1.930 57 A HA 0.296 4.619 4.320 0.005 0.000 0.215 57 A C 1.969 179.554 177.584 0.001 0.000 1.176 57 A CA 1.260 53.299 52.037 0.002 0.000 0.632 57 A CB -0.959 18.041 19.000 -0.000 0.000 0.819 57 A HN 0.509 nan 8.150 nan 0.000 0.445 58 G N 0.768 109.568 108.800 0.001 0.000 2.793 58 G HA2 -0.517 3.446 3.960 0.005 0.000 0.334 58 G HA3 -0.517 3.446 3.960 0.005 0.000 0.334 58 G C 0.552 175.452 174.900 0.000 0.000 1.186 58 G CA 1.455 46.555 45.100 0.000 0.000 0.960 58 G HN 1.088 nan 8.290 nan 0.000 0.562 59 D N 1.187 121.587 120.400 0.000 0.000 2.325 59 D HA 0.405 5.048 4.640 0.005 0.000 0.234 59 D C 0.816 177.116 176.300 0.000 0.000 1.122 59 D CA -0.068 53.932 54.000 0.000 0.000 0.850 59 D CB -0.103 40.697 40.800 0.001 0.000 0.921 59 D HN 0.522 nan 8.370 nan 0.000 0.513 60 L N 0.504 121.727 121.223 -0.000 0.000 2.295 60 L HA 0.272 4.615 4.340 0.005 0.000 0.285 60 L C 0.083 176.952 176.870 -0.002 0.000 1.035 60 L CA -0.972 53.868 54.840 -0.000 0.000 0.806 60 L CB 1.456 43.515 42.059 0.000 0.000 1.214 60 L HN -0.058 nan 8.230 nan 0.000 0.426 61 D N 4.281 124.679 120.400 -0.002 0.000 2.470 61 D HA 0.139 4.782 4.640 0.005 0.000 0.226 61 D C 0.429 176.727 176.300 -0.004 0.000 1.196 61 D CA 0.172 54.170 54.000 -0.003 0.000 0.979 61 D CB 0.587 41.386 40.800 -0.003 0.000 1.059 61 D HN 0.422 nan 8.370 nan 0.000 0.515 62 L N 2.259 123.479 121.223 -0.005 0.000 2.700 62 L HA 0.030 4.373 4.340 0.005 0.000 0.234 62 L C 2.088 178.954 176.870 -0.007 0.000 1.156 62 L CA -0.076 54.760 54.840 -0.006 0.000 0.946 62 L CB 0.034 42.089 42.059 -0.008 0.000 1.216 62 L HN 0.248 nan 8.230 nan 0.000 0.493 63 S N -1.012 114.685 115.700 -0.006 0.000 2.474 63 S HA -0.152 4.321 4.470 0.005 0.000 0.235 63 S C 1.811 176.408 174.600 -0.005 0.000 0.997 63 S CA 0.682 58.879 58.200 -0.005 0.000 0.949 63 S CB -0.026 63.172 63.200 -0.004 0.000 0.766 63 S HN 0.328 nan 8.310 nan 0.000 0.517 64 K N 1.372 121.769 120.400 -0.005 0.000 2.305 64 K HA 0.379 4.702 4.320 0.005 0.000 0.199 64 K C 0.862 177.459 176.600 -0.005 0.000 1.047 64 K CA 0.505 56.790 56.287 -0.004 0.000 0.976 64 K CB -0.141 32.356 32.500 -0.004 0.000 0.765 64 K HN 0.523 nan 8.250 nan 0.000 0.474 65 A N 1.524 124.339 122.820 -0.007 0.000 2.386 65 A HA 0.116 4.439 4.320 0.005 0.000 0.248 65 A C -0.388 177.189 177.584 -0.012 0.000 1.082 65 A CA -0.085 51.946 52.037 -0.011 0.000 0.789 65 A CB 0.295 19.286 19.000 -0.015 0.000 1.025 65 A HN 0.157 nan 8.150 nan 0.000 0.490 66 K N 1.766 122.157 120.400 -0.015 0.000 2.185 66 K HA 0.566 4.889 4.320 0.005 0.000 0.269 66 K C -1.337 175.238 176.600 -0.041 0.000 0.987 66 K CA -0.345 55.931 56.287 -0.017 0.000 0.865 66 K CB 0.586 33.083 32.500 -0.005 0.000 1.090 66 K HN 0.602 nan 8.250 nan 0.000 0.450 67 I N 4.287 124.827 120.570 -0.048 0.000 2.336 67 I HA 0.193 4.366 4.170 0.005 0.000 0.292 67 I C -0.710 175.338 176.117 -0.115 0.000 0.991 67 I CA -0.911 60.339 61.300 -0.083 0.000 1.227 67 I CB 1.828 39.783 38.000 -0.075 0.000 1.366 67 I HN 0.263 nan 8.210 nan 0.000 0.466 68 V N 5.415 125.216 119.914 -0.188 0.000 2.378 68 V HA 0.241 4.364 4.120 0.005 0.000 0.288 68 V C -0.480 175.408 176.094 -0.342 0.000 1.016 68 V CA -0.561 61.565 62.300 -0.291 0.000 0.840 68 V CB 1.739 33.272 31.823 -0.483 0.000 0.994 68 V HN 0.595 nan 8.190 nan 0.000 0.431 69 D N 7.148 127.378 120.400 -0.283 0.000 2.347 69 D HA 0.348 4.991 4.640 0.005 0.000 0.235 69 D C -1.702 174.330 176.300 -0.447 0.000 1.149 69 D CA -2.155 51.643 54.000 -0.337 0.000 0.850 69 D CB 2.318 43.000 40.800 -0.196 0.000 1.061 69 D HN 0.190 nan 8.370 nan 0.000 0.487 70 P HA -0.135 nan 4.420 nan 0.000 0.223 70 P C 0.767 177.760 177.300 -0.512 0.000 1.144 70 P CA 1.291 63.677 63.100 -1.190 0.000 0.783 70 P CB 0.131 31.293 31.700 -0.896 0.000 0.771 71 K N -1.424 118.825 120.400 -0.250 0.000 2.354 71 K HA 0.120 4.443 4.320 0.005 0.000 0.194 71 K C 1.060 177.620 176.600 -0.067 0.000 1.038 71 K CA 1.038 57.261 56.287 -0.106 0.000 1.052 71 K CB -0.322 32.151 32.500 -0.045 0.000 0.861 71 K HN 0.083 nan 8.250 nan 0.000 0.535 72 T N -3.242 111.267 114.554 -0.075 0.000 3.043 72 T HA 0.118 4.471 4.350 0.005 0.000 0.272 72 T C 0.090 174.805 174.700 0.025 0.000 0.990 72 T CA -0.686 61.398 62.100 -0.026 0.000 0.897 72 T CB -0.498 68.355 68.868 -0.025 0.000 1.111 72 T HN 0.262 nan 8.240 nan 0.000 0.529 73 Y N 2.570 122.788 120.300 -0.137 0.000 2.610 73 Y HA 0.134 4.686 4.550 0.005 0.000 0.332 73 Y C 1.540 177.401 175.900 -0.064 0.000 1.201 73 Y CA -0.377 57.668 58.100 -0.092 0.000 1.465 73 Y CB 0.736 39.153 38.460 -0.071 0.000 1.283 73 Y HN 0.084 nan 8.280 nan 0.000 0.563 74 E N 3.028 122.914 120.200 -0.523 0.000 2.108 74 E HA -0.276 4.077 4.350 0.005 0.000 0.203 74 E C 1.174 177.470 176.600 -0.507 0.000 1.022 74 E CA 2.364 58.468 56.400 -0.493 0.000 0.823 74 E CB -0.037 29.367 29.700 -0.495 0.000 0.744 74 E HN 0.587 nan 8.360 nan 0.000 0.456 75 K N 0.273 120.139 120.400 -0.889 0.000 2.444 75 K HA 0.060 4.383 4.320 0.005 0.000 0.193 75 K C 1.537 177.921 176.600 -0.361 0.000 1.024 75 K CA -0.006 55.947 56.287 -0.557 0.000 1.077 75 K CB 0.188 32.318 32.500 -0.618 0.000 0.833 75 K HN 0.002 nan 8.250 nan 0.000 0.517 76 K N 1.722 122.049 120.400 -0.122 0.000 2.032 76 K HA -0.263 4.060 4.320 0.005 0.000 0.218 76 K C 1.032 177.715 176.600 0.138 0.000 1.054 76 K CA 2.151 58.528 56.287 0.151 0.000 0.941 76 K CB 0.003 32.587 32.500 0.139 0.000 0.720 76 K HN 0.095 nan 8.250 nan 0.000 0.449 77 D N -0.152 120.290 120.400 0.069 0.000 2.310 77 D HA -0.141 4.502 4.640 0.005 0.000 0.212 77 D C 1.751 178.123 176.300 0.120 0.000 0.965 77 D CA 0.870 54.923 54.000 0.088 0.000 0.879 77 D CB 0.110 40.935 40.800 0.041 0.000 0.921 77 D HN 0.543 nan 8.370 nan 0.000 0.510 78 E N -0.257 120.021 120.200 0.131 0.000 2.190 78 E HA -0.142 4.211 4.350 0.005 0.000 0.191 78 E C 1.448 178.243 176.600 0.326 0.000 0.978 78 E CA 0.273 56.787 56.400 0.189 0.000 0.839 78 E CB 0.008 29.805 29.700 0.161 0.000 0.787 78 E HN 0.138 nan 8.360 nan 0.000 0.473 79 Y N 1.242 121.575 120.300 0.056 0.000 2.181 79 Y HA -0.128 4.425 4.550 0.004 0.000 0.288 79 Y C 2.268 178.234 175.900 0.110 0.000 1.146 79 Y CA 0.744 58.850 58.100 0.010 0.000 1.164 79 Y CB -0.476 37.875 38.460 -0.182 0.000 0.982 79 Y HN 0.088 nan 8.280 nan 0.000 0.515 80 I N -0.099 120.665 120.570 0.323 0.000 2.252 80 I HA -0.316 3.857 4.170 0.005 0.000 0.245 80 I C 1.924 178.211 176.117 0.284 0.000 1.102 80 I CA 1.165 62.634 61.300 0.282 0.000 1.385 80 I CB -0.388 37.736 38.000 0.208 0.000 1.064 80 I HN 0.178 nan 8.210 nan 0.000 0.414 81 N N 1.476 120.311 118.700 0.224 0.000 2.069 81 N HA -0.171 4.572 4.740 0.005 0.000 0.191 81 N C 1.963 177.616 175.510 0.238 0.000 1.031 81 N CA 1.719 54.901 53.050 0.220 0.000 0.852 81 N CB -0.671 37.910 38.487 0.156 0.000 1.018 81 N HN 0.363 nan 8.380 nan 0.000 0.423 82 A N 1.162 124.099 122.820 0.196 0.000 1.869 82 A HA -0.207 4.116 4.320 0.005 0.000 0.218 82 A C 2.184 179.873 177.584 0.175 0.000 1.203 82 A CA 1.508 53.630 52.037 0.142 0.000 0.638 82 A CB -1.273 17.778 19.000 0.085 0.000 0.831 82 A HN 0.263 nan 8.150 nan 0.000 0.450 83 F N -1.110 118.896 119.950 0.093 0.000 2.120 83 F HA -0.226 4.304 4.527 0.005 0.000 0.300 83 F C 2.165 178.044 175.800 0.131 0.000 1.095 83 F CA 1.935 60.000 58.000 0.108 0.000 1.249 83 F CB -0.602 38.479 39.000 0.135 0.000 0.995 83 F HN 0.420 nan 8.300 nan 0.000 0.480 84 Y N 1.326 121.685 120.300 0.099 0.000 2.128 84 Y HA -0.228 4.324 4.550 0.003 0.000 0.284 84 Y C 2.390 178.246 175.900 -0.074 0.000 1.154 84 Y CA 2.103 60.201 58.100 -0.003 0.000 1.149 84 Y CB -0.576 37.913 38.460 0.048 0.000 0.976 84 Y HN 0.051 nan 8.280 nan 0.000 0.505 85 E N 0.307 120.461 120.200 -0.077 0.000 2.077 85 E HA -0.207 4.146 4.350 0.005 0.000 0.193 85 E C 2.429 178.917 176.600 -0.188 0.000 0.989 85 E CA 1.435 57.746 56.400 -0.148 0.000 0.800 85 E CB -0.650 29.043 29.700 -0.012 0.000 0.746 85 E HN 0.529 nan 8.360 nan 0.000 0.452 86 L N 0.408 121.520 121.223 -0.184 0.000 2.046 86 L HA -0.153 4.189 4.340 0.005 0.000 0.208 86 L C 2.187 178.890 176.870 -0.279 0.000 1.077 86 L CA 1.172 55.888 54.840 -0.206 0.000 0.747 86 L CB -0.126 41.807 42.059 -0.210 0.000 0.896 86 L HN 0.018 nan 8.230 nan 0.000 0.432 87 R N -0.775 119.465 120.500 -0.433 0.000 2.365 87 R HA 0.092 4.435 4.340 0.005 0.000 0.223 87 R C 1.676 177.786 176.300 -0.316 0.000 0.899 87 R CA -0.118 55.751 56.100 -0.386 0.000 1.059 87 R CB -0.052 29.903 30.300 -0.575 0.000 1.086 87 R HN 0.271 nan 8.270 nan 0.000 0.522 88 K N 0.634 120.746 120.400 -0.480 0.000 2.108 88 K HA -0.243 4.080 4.320 0.005 0.000 0.219 88 K C 1.087 177.441 176.600 -0.410 0.000 1.054 88 K CA 2.106 58.013 56.287 -0.633 0.000 0.945 88 K CB -0.207 31.808 32.500 -0.808 0.000 0.728 88 K HN 0.381 nan 8.250 nan 0.000 0.462 89 H N -0.964 117.988 119.070 -0.196 0.000 2.539 89 H HA 0.097 4.656 4.556 0.005 0.000 0.269 89 H C 0.057 175.333 175.328 -0.086 0.000 0.980 89 H CA 0.384 56.361 56.048 -0.118 0.000 1.152 89 H CB 0.493 30.192 29.762 -0.104 0.000 1.407 89 H HN -0.041 nan 8.280 nan 0.000 0.564 90 K N -0.186 120.207 120.400 -0.013 0.000 3.147 90 K HA 0.271 4.594 4.320 0.005 0.000 0.214 90 K C 0.722 177.311 176.600 -0.018 0.000 1.221 90 K CA 0.261 56.541 56.287 -0.011 0.000 1.117 90 K CB 1.074 33.561 32.500 -0.022 0.000 1.278 90 K HN 0.314 nan 8.250 nan 0.000 0.479 91 G N 0.557 109.347 108.800 -0.016 0.000 2.396 91 G HA2 -0.284 3.679 3.960 0.005 0.000 0.242 91 G HA3 -0.284 3.679 3.960 0.005 0.000 0.242 91 G C 0.338 175.246 174.900 0.013 0.000 1.069 91 G CA -0.246 44.855 45.100 0.002 0.000 0.633 91 G HN 0.343 nan 8.290 nan 0.000 0.517 92 I N 3.270 123.843 120.570 0.005 0.000 2.752 92 I HA 0.213 4.386 4.170 0.005 0.000 0.289 92 I C 1.566 177.760 176.117 0.129 0.000 1.197 92 I CA 1.219 62.556 61.300 0.062 0.000 1.432 92 I CB 0.107 38.132 38.000 0.042 0.000 1.359 92 I HN 0.514 nan 8.210 nan 0.000 0.571 93 T N 3.720 118.372 114.554 0.164 0.000 2.927 93 T HA 0.303 4.656 4.350 0.005 0.000 0.281 93 T C 1.041 175.872 174.700 0.218 0.000 0.998 93 T CA -0.816 61.409 62.100 0.209 0.000 1.019 93 T CB 1.746 70.674 68.868 0.101 0.000 1.061 93 T HN 0.356 nan 8.240 nan 0.000 0.518 94 L N 1.377 122.611 121.223 0.019 0.000 2.042 94 L HA -0.090 4.253 4.340 0.005 0.000 0.210 94 L C 2.739 179.581 176.870 -0.047 0.000 1.076 94 L CA 1.966 56.652 54.840 -0.256 0.000 0.749 94 L CB -1.171 40.541 42.059 -0.578 0.000 0.893 94 L HN 0.889 nan 8.230 nan 0.000 0.432 95 E N -0.231 119.954 120.200 -0.025 0.000 2.021 95 E HA -0.315 4.038 4.350 0.005 0.000 0.200 95 E C 1.838 178.465 176.600 0.045 0.000 1.015 95 E CA 2.218 58.622 56.400 0.007 0.000 0.824 95 E CB -1.351 28.352 29.700 0.004 0.000 0.762 95 E HN 0.686 nan 8.360 nan 0.000 0.454 96 N N 1.782 120.525 118.700 0.072 0.000 2.132 96 N HA -0.183 4.560 4.740 0.005 0.000 0.191 96 N C 1.988 177.576 175.510 0.130 0.000 1.015 96 N CA 1.558 54.662 53.050 0.091 0.000 0.864 96 N CB -0.275 38.278 38.487 0.110 0.000 1.006 96 N HN 0.343 nan 8.380 nan 0.000 0.430 97 A N 1.497 124.443 122.820 0.211 0.000 1.841 97 A HA -0.062 4.260 4.320 0.005 0.000 0.216 97 A C 2.439 180.112 177.584 0.149 0.000 1.199 97 A CA 1.833 54.068 52.037 0.330 0.000 0.621 97 A CB -1.286 17.973 19.000 0.432 0.000 0.835 97 A HN 0.327 nan 8.150 nan 0.000 0.445 98 A N -0.334 122.553 122.820 0.111 0.000 1.971 98 A HA -0.300 4.023 4.320 0.005 0.000 0.222 98 A C 1.987 179.589 177.584 0.031 0.000 1.182 98 A CA 2.648 54.727 52.037 0.071 0.000 0.649 98 A CB -0.584 18.445 19.000 0.047 0.000 0.818 98 A HN 0.706 nan 8.150 nan 0.000 0.458 99 E N -0.333 119.872 120.200 0.008 0.000 2.076 99 E HA -0.085 4.268 4.350 0.005 0.000 0.190 99 E C 1.803 178.350 176.600 -0.088 0.000 0.979 99 E CA 1.006 57.391 56.400 -0.025 0.000 0.807 99 E CB -0.231 29.458 29.700 -0.018 0.000 0.761 99 E HN 0.458 nan 8.360 nan 0.000 0.454 100 I N 0.507 120.984 120.570 -0.154 0.000 2.208 100 I HA -0.214 3.959 4.170 0.005 0.000 0.245 100 I C 2.108 177.965 176.117 -0.433 0.000 1.097 100 I CA 1.288 62.351 61.300 -0.395 0.000 1.363 100 I CB -0.817 36.874 38.000 -0.515 0.000 1.051 100 I HN 0.329 nan 8.210 nan 0.000 0.413 101 M N 0.747 120.190 119.600 -0.261 0.000 2.618 101 M HA -0.029 4.454 4.480 0.005 0.000 0.240 101 M C 2.001 178.396 176.300 0.158 0.000 1.123 101 M CA 0.545 55.804 55.300 -0.069 0.000 1.060 101 M CB -0.692 31.923 32.600 0.024 0.000 1.535 101 M HN 0.291 nan 8.290 nan 0.000 0.507 102 S N -2.220 113.514 115.700 0.058 0.000 2.558 102 S HA 0.026 4.499 4.470 0.005 0.000 0.217 102 S C 0.821 175.491 174.600 0.117 0.000 0.975 102 S CA -0.354 57.893 58.200 0.078 0.000 0.912 102 S CB -0.426 62.791 63.200 0.028 0.000 0.776 102 S HN 0.518 nan 8.310 nan 0.000 0.526 103 D N 1.023 121.477 120.400 0.089 0.000 2.382 103 D HA -0.001 4.642 4.640 0.005 0.000 0.259 103 D C 0.678 177.168 176.300 0.316 0.000 1.224 103 D CA -0.131 53.943 54.000 0.123 0.000 0.894 103 D CB 0.275 41.151 40.800 0.128 0.000 1.127 103 D HN 0.432 nan 8.370 nan 0.000 0.487 104 Y N 2.052 122.412 120.300 0.099 0.000 2.062 104 Y HA -0.333 4.220 4.550 0.005 0.000 0.276 104 Y C 2.379 178.357 175.900 0.131 0.000 1.189 104 Y CA 0.519 58.676 58.100 0.095 0.000 1.130 104 Y CB -0.099 38.398 38.460 0.062 0.000 0.959 104 Y HN 0.332 nan 8.280 nan 0.000 0.499 105 V N -1.100 118.953 119.914 0.232 0.000 2.358 105 V HA -0.318 3.805 4.120 0.005 0.000 0.246 105 V C 1.802 177.920 176.094 0.039 0.000 1.047 105 V CA 1.739 64.072 62.300 0.054 0.000 1.035 105 V CB -1.000 30.719 31.823 -0.175 0.000 0.658 105 V HN 0.349 nan 8.190 nan 0.000 0.452 106 Y N -0.912 119.399 120.300 0.018 0.000 2.151 106 Y HA -0.272 4.281 4.550 0.005 0.000 0.284 106 Y C 2.295 178.229 175.900 0.055 0.000 1.166 106 Y CA 2.185 60.272 58.100 -0.021 0.000 1.163 106 Y CB -0.727 37.648 38.460 -0.141 0.000 0.974 106 Y HN 0.191 nan 8.280 nan 0.000 0.511 107 F N -0.405 119.640 119.950 0.158 0.000 2.134 107 F HA -0.218 4.312 4.527 0.004 0.000 0.299 107 F C 2.363 178.225 175.800 0.104 0.000 1.097 107 F CA 1.217 59.317 58.000 0.166 0.000 1.264 107 F CB -0.600 38.498 39.000 0.164 0.000 1.001 107 F HN 0.002 nan 8.300 nan 0.000 0.479 108 A N -0.776 122.173 122.820 0.215 0.000 1.930 108 A HA -0.097 4.226 4.320 0.005 0.000 0.217 108 A C 2.297 179.870 177.584 -0.018 0.000 1.175 108 A CA 1.648 53.740 52.037 0.092 0.000 0.627 108 A CB -1.224 17.819 19.000 0.072 0.000 0.815 108 A HN 0.193 nan 8.150 nan 0.000 0.443 109 V N -0.572 119.312 119.914 -0.051 0.000 2.407 109 V HA -0.288 3.835 4.120 0.005 0.000 0.248 109 V C 2.561 178.575 176.094 -0.133 0.000 1.055 109 V CA 2.338 64.582 62.300 -0.094 0.000 1.049 109 V CB -0.640 31.105 31.823 -0.130 0.000 0.662 109 V HN 0.645 nan 8.190 nan 0.000 0.455 110 M N -0.646 118.837 119.600 -0.196 0.000 2.159 110 M HA -0.135 4.348 4.480 0.005 0.000 0.263 110 M C 2.036 178.022 176.300 -0.523 0.000 1.063 110 M CA 1.860 56.929 55.300 -0.386 0.000 1.110 110 M CB -0.534 31.729 32.600 -0.561 0.000 1.374 110 M HN 0.207 nan 8.290 nan 0.000 0.411 111 M N -0.845 118.524 119.600 -0.386 0.000 2.144 111 M HA -0.225 4.258 4.480 0.005 0.000 0.260 111 M C 2.112 178.343 176.300 -0.115 0.000 1.067 111 M CA 1.893 57.088 55.300 -0.175 0.000 1.095 111 M CB -0.753 31.853 32.600 0.010 0.000 1.365 111 M HN 0.473 nan 8.290 nan 0.000 0.406 112 A N -0.010 122.747 122.820 -0.105 0.000 1.898 112 A HA -0.154 4.168 4.320 0.005 0.000 0.214 112 A C 2.109 179.645 177.584 -0.080 0.000 1.183 112 A CA 1.645 53.642 52.037 -0.066 0.000 0.622 112 A CB -0.526 18.443 19.000 -0.053 0.000 0.824 112 A HN 0.440 nan 8.150 nan 0.000 0.444 113 K N -0.173 120.156 120.400 -0.118 0.000 2.063 113 K HA -0.033 4.290 4.320 0.005 0.000 0.208 113 K C 1.373 177.910 176.600 -0.105 0.000 1.048 113 K CA 1.459 57.684 56.287 -0.105 0.000 0.928 113 K CB -0.263 32.168 32.500 -0.115 0.000 0.713 113 K HN 0.447 nan 8.250 nan 0.000 0.442 114 L N -0.466 120.660 121.223 -0.162 0.000 2.591 114 L HA 0.162 4.505 4.340 0.005 0.000 0.228 114 L C 0.950 177.800 176.870 -0.033 0.000 1.133 114 L CA 0.482 55.251 54.840 -0.117 0.000 0.880 114 L CB 0.333 42.266 42.059 -0.211 0.000 1.033 114 L HN 0.680 nan 8.230 nan 0.000 0.450 115 G N -0.242 108.541 108.800 -0.028 0.000 2.159 115 G HA2 -0.208 3.755 3.960 0.005 0.000 0.227 115 G HA3 -0.208 3.755 3.960 0.005 0.000 0.227 115 G C 0.723 175.640 174.900 0.029 0.000 0.986 115 G CA -0.010 45.092 45.100 0.003 0.000 0.651 115 G HN 0.347 nan 8.290 nan 0.000 0.523 116 E N -0.690 119.538 120.200 0.047 0.000 2.447 116 E HA 0.298 4.651 4.350 0.005 0.000 0.195 116 E C 0.704 177.335 176.600 0.051 0.000 1.028 116 E CA 0.534 56.984 56.400 0.084 0.000 0.876 116 E CB 1.073 30.876 29.700 0.172 0.000 0.885 116 E HN 0.405 nan 8.360 nan 0.000 0.500 117 V N 1.427 121.355 119.914 0.023 0.000 2.925 117 V HA 0.091 4.214 4.120 0.005 0.000 0.311 117 V C 0.166 176.259 176.094 -0.002 0.000 1.104 117 V CA -0.598 61.708 62.300 0.009 0.000 0.954 117 V CB 2.486 34.312 31.823 0.005 0.000 1.022 117 V HN -0.091 nan 8.190 nan 0.000 0.427 118 D N 2.242 122.640 120.400 -0.002 0.000 2.289 118 D HA 0.236 4.879 4.640 0.005 0.000 0.207 118 D C 0.593 176.888 176.300 -0.009 0.000 0.966 118 D CA 1.294 55.291 54.000 -0.005 0.000 0.868 118 D CB 1.158 41.955 40.800 -0.004 0.000 0.943 118 D HN 0.726 nan 8.370 nan 0.000 0.514 119 G N -0.733 108.061 108.800 -0.010 0.000 2.554 119 G HA2 0.473 4.436 3.960 0.005 0.000 0.306 119 G HA3 0.473 4.436 3.960 0.005 0.000 0.306 119 G C -1.845 173.046 174.900 -0.015 0.000 1.320 119 G CA -0.442 44.650 45.100 -0.012 0.000 0.800 119 G HN -0.051 nan 8.290 nan 0.000 0.481 120 V N -0.728 119.175 119.914 -0.018 0.000 2.932 120 V HA 0.666 4.789 4.120 0.005 0.000 0.307 120 V C -0.778 175.305 176.094 -0.019 0.000 1.147 120 V CA -0.690 61.599 62.300 -0.019 0.000 0.951 120 V CB 1.831 33.635 31.823 -0.030 0.000 1.031 120 V HN 0.740 nan 8.190 nan 0.000 0.426 121 V N 2.572 122.478 119.914 -0.013 0.000 2.487 121 V HA 0.851 4.974 4.120 0.005 0.000 0.298 121 V C -0.091 176.001 176.094 -0.004 0.000 1.028 121 V CA 0.007 62.300 62.300 -0.012 0.000 0.860 121 V CB 1.894 33.713 31.823 -0.006 0.000 0.991 121 V HN 0.990 nan 8.190 nan 0.000 0.427 122 S N 2.308 118.003 115.700 -0.008 0.000 2.752 122 S HA 0.833 5.306 4.470 0.005 0.000 0.284 122 S C 0.480 175.093 174.600 0.021 0.000 1.189 122 S CA 0.569 58.775 58.200 0.010 0.000 0.835 122 S CB 1.764 64.939 63.200 -0.042 0.000 1.192 122 S HN 1.792 nan 8.310 nan 0.000 0.506 123 G N 0.034 108.876 108.800 0.071 0.000 2.229 123 G HA2 -0.064 3.899 3.960 0.005 0.000 0.189 123 G HA3 -0.064 3.899 3.960 0.005 0.000 0.189 123 G C 0.889 175.842 174.900 0.087 0.000 1.000 123 G CA 0.512 45.657 45.100 0.074 0.000 0.663 123 G HN 1.309 nan 8.290 nan 0.000 0.493 124 A N -0.049 122.825 122.820 0.090 0.000 2.119 124 A HA 0.685 5.008 4.320 0.005 0.000 0.216 124 A C 1.997 179.607 177.584 0.045 0.000 1.152 124 A CA 2.143 54.214 52.037 0.058 0.000 0.708 124 A CB -0.138 18.890 19.000 0.048 0.000 0.805 124 A HN 1.813 nan 8.150 nan 0.000 0.460 125 A N -1.652 121.204 122.820 0.060 0.000 2.674 125 A HA 0.512 4.835 4.320 0.005 0.000 0.274 125 A C -0.063 177.395 177.584 -0.210 0.000 1.065 125 A CA -0.279 51.721 52.037 -0.062 0.000 0.978 125 A CB 0.162 19.106 19.000 -0.093 0.000 1.242 125 A HN 0.477 nan 8.150 nan 0.000 0.583 126 H N -0.381 118.695 119.070 0.011 0.000 2.946 126 H HA 0.603 5.162 4.556 0.005 0.000 0.365 126 H C 0.414 175.749 175.328 0.012 0.000 1.197 126 H CA 0.061 56.116 56.048 0.013 0.000 1.131 126 H CB 1.655 31.427 29.762 0.015 0.000 1.849 126 H HN 0.230 nan 8.280 nan 0.000 0.555 127 S N -0.140 115.652 115.700 0.153 0.000 2.614 127 S HA 0.108 4.581 4.470 0.005 0.000 0.265 127 S C 0.741 175.385 174.600 0.075 0.000 1.303 127 S CA -0.153 58.100 58.200 0.089 0.000 1.000 127 S CB 1.204 64.446 63.200 0.070 0.000 0.935 127 S HN 0.607 nan 8.310 nan 0.000 0.551 128 S N 1.627 117.356 115.700 0.048 0.000 2.368 128 S HA -0.106 4.367 4.470 0.005 0.000 0.224 128 S C 2.223 176.836 174.600 0.022 0.000 1.029 128 S CA 1.244 59.460 58.200 0.027 0.000 0.988 128 S CB -0.848 62.364 63.200 0.020 0.000 0.838 128 S HN 0.870 nan 8.310 nan 0.000 0.462 129 S N 2.571 118.291 115.700 0.034 0.000 2.370 129 S HA -0.172 4.301 4.470 0.005 0.000 0.226 129 S C 1.341 175.961 174.600 0.034 0.000 1.033 129 S CA 1.387 59.608 58.200 0.035 0.000 1.011 129 S CB -0.673 62.554 63.200 0.045 0.000 0.852 129 S HN 0.346 nan 8.310 nan 0.000 0.457 130 D N 1.443 121.874 120.400 0.051 0.000 2.178 130 D HA -0.025 4.618 4.640 0.005 0.000 0.201 130 D C 1.983 178.260 176.300 -0.038 0.000 0.980 130 D CA 1.402 55.433 54.000 0.052 0.000 0.842 130 D CB -0.632 40.242 40.800 0.124 0.000 0.948 130 D HN 0.445 nan 8.370 nan 0.000 0.472 131 T N 0.104 114.627 114.554 -0.053 0.000 2.896 131 T HA -0.009 4.344 4.350 0.005 0.000 0.263 131 T C 1.850 176.485 174.700 -0.110 0.000 1.050 131 T CA 0.360 62.392 62.100 -0.113 0.000 1.140 131 T CB 0.065 68.893 68.868 -0.066 0.000 0.877 131 T HN 0.027 nan 8.240 nan 0.000 0.457 132 L N 0.334 121.520 121.223 -0.061 0.000 2.446 132 L HA 0.299 4.642 4.340 0.005 0.000 0.219 132 L C 2.440 179.283 176.870 -0.046 0.000 1.116 132 L CA 0.762 55.574 54.840 -0.047 0.000 0.844 132 L CB -0.322 41.727 42.059 -0.015 0.000 0.970 132 L HN 0.057 nan 8.230 nan 0.000 0.457 133 R N 0.403 120.877 120.500 -0.044 0.000 2.061 133 R HA -0.103 4.240 4.340 0.005 0.000 0.230 133 R C -0.537 175.718 176.300 -0.075 0.000 1.140 133 R CA 1.645 57.738 56.100 -0.010 0.000 0.940 133 R CB -1.130 29.208 30.300 0.064 0.000 0.839 133 R HN 0.206 nan 8.270 nan 0.000 0.429 134 P HA -0.125 nan 4.420 nan 0.000 0.216 134 P C 0.873 178.061 177.300 -0.185 0.000 1.150 134 P CA 1.873 64.700 63.100 -0.454 0.000 0.837 134 P CB -0.112 30.950 31.700 -1.063 0.000 0.786 135 A N -0.041 122.687 122.820 -0.153 0.000 1.865 135 A HA -0.156 4.167 4.320 0.005 0.000 0.217 135 A C 2.472 180.033 177.584 -0.037 0.000 1.191 135 A CA 2.094 54.081 52.037 -0.084 0.000 0.623 135 A CB -1.656 17.304 19.000 -0.067 0.000 0.826 135 A HN 0.117 nan 8.150 nan 0.000 0.444 136 V N -0.551 119.350 119.914 -0.021 0.000 3.041 136 V HA -0.149 3.974 4.120 0.005 0.000 0.260 136 V C 2.383 178.490 176.094 0.021 0.000 1.105 136 V CA 1.857 64.159 62.300 0.004 0.000 1.125 136 V CB -0.366 31.463 31.823 0.011 0.000 0.730 136 V HN 0.639 nan 8.190 nan 0.000 0.479 137 Q N -1.300 118.525 119.800 0.042 0.000 2.259 137 Q HA 0.044 4.387 4.340 0.005 0.000 0.201 137 Q C 1.869 177.922 176.000 0.088 0.000 0.938 137 Q CA 0.858 56.711 55.803 0.083 0.000 0.872 137 Q CB 0.293 29.144 28.738 0.187 0.000 0.971 137 Q HN 0.452 nan 8.270 nan 0.000 0.494 138 I N -0.698 119.928 120.570 0.094 0.000 2.522 138 I HA -0.095 4.078 4.170 0.005 0.000 0.240 138 I C 2.153 178.282 176.117 0.020 0.000 1.078 138 I CA 0.737 62.094 61.300 0.096 0.000 1.422 138 I CB -1.102 36.958 38.000 0.100 0.000 1.188 138 I HN -0.051 nan 8.210 nan 0.000 0.442 139 V N 0.408 120.318 119.914 -0.006 0.000 2.719 139 V HA -0.131 3.992 4.120 0.005 0.000 0.252 139 V C 0.986 177.074 176.094 -0.010 0.000 1.065 139 V CA 0.701 62.989 62.300 -0.020 0.000 1.086 139 V CB -0.436 31.368 31.823 -0.032 0.000 0.700 139 V HN 0.511 nan 8.190 nan 0.000 0.467 140 K N -0.463 119.935 120.400 -0.003 0.000 1.682 140 K HA -0.217 4.106 4.320 0.005 0.000 0.585 140 K C 0.350 176.950 176.600 0.001 0.000 1.828 140 K CA 1.289 57.577 56.287 0.000 0.000 0.967 140 K CB -1.420 31.078 32.500 -0.003 0.000 1.624 140 K HN 0.559 nan 8.250 nan 0.000 0.656 141 T N -2.108 112.448 114.554 0.003 0.000 2.945 141 T HA 0.677 5.030 4.350 0.005 0.000 0.286 141 T C -0.230 174.472 174.700 0.004 0.000 1.025 141 T CA -0.496 61.609 62.100 0.007 0.000 1.039 141 T CB 1.851 70.726 68.868 0.011 0.000 1.068 141 T HN 0.769 nan 8.240 nan 0.000 0.497 142 A N 2.113 124.937 122.820 0.007 0.000 2.395 142 A HA 0.440 4.763 4.320 0.005 0.000 0.286 142 A C 0.887 178.473 177.584 0.003 0.000 1.193 142 A CA -0.552 51.487 52.037 0.004 0.000 0.852 142 A CB -0.870 18.133 19.000 0.006 0.000 1.118 142 A HN 0.966 nan 8.150 nan 0.000 0.524 143 K N 1.526 121.926 120.400 -0.000 0.000 3.274 143 K HA -0.213 4.110 4.320 0.005 0.000 0.300 143 K C 0.684 177.283 176.600 -0.001 0.000 1.230 143 K CA 0.849 57.135 56.287 -0.002 0.000 0.884 143 K CB -2.183 30.316 32.500 -0.001 0.000 1.242 143 K HN 2.376 nan 8.250 nan 0.000 0.467 144 G N -0.112 108.688 108.800 0.000 0.000 2.545 144 G HA2 -0.063 3.900 3.960 0.005 0.000 0.279 144 G HA3 -0.063 3.900 3.960 0.005 0.000 0.279 144 G C -0.056 174.846 174.900 0.003 0.000 1.131 144 G CA -0.002 45.098 45.100 0.001 0.000 1.100 144 G HN 0.790 nan 8.290 nan 0.000 0.525 145 A N 0.639 123.463 122.820 0.007 0.000 2.289 145 A HA 0.934 5.257 4.320 0.005 0.000 0.298 145 A C 1.711 179.303 177.584 0.013 0.000 1.208 145 A CA 0.657 52.701 52.037 0.011 0.000 0.845 145 A CB 0.777 19.787 19.000 0.016 0.000 1.125 145 A HN 2.135 nan 8.150 nan 0.000 0.517 146 A N 2.501 125.329 122.820 0.013 0.000 2.016 146 A HA -0.005 4.318 4.320 0.005 0.000 0.225 146 A C 0.783 178.378 177.584 0.018 0.000 1.230 146 A CA 2.523 54.568 52.037 0.014 0.000 0.678 146 A CB -0.998 18.011 19.000 0.015 0.000 0.826 146 A HN 1.945 nan 8.150 nan 0.000 0.484 147 L N -7.022 114.216 121.223 0.024 0.000 2.794 147 L HA 0.780 5.123 4.340 0.005 0.000 0.261 147 L C -0.344 176.550 176.870 0.041 0.000 0.989 147 L CA -1.200 53.658 54.840 0.031 0.000 0.900 147 L CB 0.521 42.602 42.059 0.036 0.000 1.473 147 L HN 0.493 nan 8.230 nan 0.000 0.414 148 A N 1.060 123.906 122.820 0.042 0.000 2.477 148 A HA 0.757 5.080 4.320 0.005 0.000 0.246 148 A C 0.476 178.103 177.584 0.072 0.000 1.078 148 A CA 0.637 52.707 52.037 0.055 0.000 0.770 148 A CB -0.280 18.745 19.000 0.043 0.000 1.011 148 A HN 1.471 nan 8.150 nan 0.000 0.494 149 S N 0.478 116.240 115.700 0.102 0.000 2.697 149 S HA 0.864 5.337 4.470 0.005 0.000 0.289 149 S C -0.438 174.263 174.600 0.168 0.000 1.149 149 S CA -0.213 58.064 58.200 0.128 0.000 0.850 149 S CB 1.687 64.974 63.200 0.145 0.000 1.151 149 S HN 1.948 nan 8.310 nan 0.000 0.491 150 A N 0.982 123.900 122.820 0.164 0.000 2.330 150 A HA 0.844 5.167 4.320 0.005 0.000 0.327 150 A C -0.616 177.111 177.584 0.238 0.000 1.155 150 A CA -0.907 51.195 52.037 0.108 0.000 0.803 150 A CB 0.195 19.199 19.000 0.007 0.000 1.208 150 A HN 1.313 nan 8.150 nan 0.000 0.477 151 F N -0.155 119.815 119.950 0.033 0.000 2.631 151 F HA 0.933 5.462 4.527 0.005 0.000 0.328 151 F C -1.463 174.330 175.800 -0.012 0.000 1.067 151 F CA -1.707 56.380 58.000 0.145 0.000 0.969 151 F CB 1.162 40.256 39.000 0.157 0.000 1.332 151 F HN 0.340 nan 8.300 nan 0.000 0.490 152 F N 1.924 121.980 119.950 0.176 0.000 2.522 152 F HA 0.567 5.097 4.527 0.005 0.000 0.324 152 F C -0.361 175.582 175.800 0.239 0.000 1.077 152 F CA -1.145 56.844 58.000 -0.019 0.000 0.944 152 F CB 1.810 40.683 39.000 -0.213 0.000 1.175 152 F HN 0.215 nan 8.300 nan 0.000 0.468 153 I N 4.793 125.507 120.570 0.240 0.000 2.342 153 I HA 0.260 4.433 4.170 0.005 0.000 0.291 153 I C -0.248 175.914 176.117 0.075 0.000 1.010 153 I CA -0.442 60.907 61.300 0.082 0.000 1.308 153 I CB 0.802 38.536 38.000 -0.444 0.000 1.400 153 I HN 0.278 nan 8.210 nan 0.000 0.488 154 I N 5.344 125.939 120.570 0.041 0.000 2.378 154 I HA 0.265 4.438 4.170 0.005 0.000 0.291 154 I C 0.128 176.312 176.117 0.112 0.000 0.992 154 I CA -0.398 60.889 61.300 -0.021 0.000 1.154 154 I CB 1.680 39.461 38.000 -0.365 0.000 1.315 154 I HN 0.433 nan 8.210 nan 0.000 0.448 155 S N 5.568 121.336 115.700 0.114 0.000 2.498 155 S HA 0.473 4.946 4.470 0.005 0.000 0.324 155 S C -0.007 174.670 174.600 0.129 0.000 1.071 155 S CA -0.613 57.673 58.200 0.144 0.000 1.113 155 S CB 1.438 64.742 63.200 0.172 0.000 0.976 155 S HN 0.317 nan 8.310 nan 0.000 0.462 156 V N 5.702 125.728 119.914 0.188 0.000 2.530 156 V HA 0.166 4.289 4.120 0.005 0.000 0.282 156 V C -1.410 174.757 176.094 0.121 0.000 1.048 156 V CA -1.501 60.897 62.300 0.164 0.000 0.997 156 V CB 0.591 32.567 31.823 0.255 0.000 0.987 156 V HN 0.552 nan 8.190 nan 0.000 0.477 157 P HA -0.121 nan 4.420 nan 0.000 0.205 157 P C 0.240 177.572 177.300 0.053 0.000 1.164 157 P CA 1.208 64.346 63.100 0.063 0.000 0.938 157 P CB 0.127 31.856 31.700 0.048 0.000 0.777 158 D N -1.596 118.832 120.400 0.047 0.000 3.139 158 D HA 0.181 4.824 4.640 0.005 0.000 0.268 158 D C -0.865 175.440 176.300 0.009 0.000 1.322 158 D CA -0.093 53.921 54.000 0.024 0.000 0.940 158 D CB -0.816 39.995 40.800 0.017 0.000 1.050 158 D HN -0.006 nan 8.370 nan 0.000 0.503 159 C N 1.071 120.383 119.300 0.021 0.000 2.329 159 C HA 0.222 4.685 4.460 0.005 0.000 0.329 159 C C 1.687 176.630 174.990 -0.079 0.000 1.275 159 C CA -0.532 58.488 59.018 0.003 0.000 1.726 159 C CB 0.395 28.229 27.740 0.157 0.000 2.291 159 C HN 0.566 nan 8.230 nan 0.000 0.514 160 E N 2.809 122.849 120.200 -0.267 0.000 2.250 160 E HA -0.028 4.325 4.350 0.005 0.000 0.192 160 E C -0.241 176.269 176.600 -0.150 0.000 0.986 160 E CA 0.509 56.757 56.400 -0.254 0.000 0.849 160 E CB -0.053 29.438 29.700 -0.348 0.000 0.797 160 E HN 0.805 nan 8.360 nan 0.000 0.482 161 Y N 1.383 121.763 120.300 0.134 0.000 2.296 161 Y HA 0.293 4.846 4.550 0.005 0.000 0.343 161 Y C 1.764 177.673 175.900 0.014 0.000 1.292 161 Y CA 0.231 58.439 58.100 0.181 0.000 1.490 161 Y CB 0.353 39.039 38.460 0.377 0.000 1.359 161 Y HN 0.213 nan 8.280 nan 0.000 0.599 162 G N 0.478 109.349 108.800 0.119 0.000 2.566 162 G HA2 -0.317 3.646 3.960 0.005 0.000 0.280 162 G HA3 -0.317 3.646 3.960 0.005 0.000 0.280 162 G C -0.266 174.502 174.900 -0.221 0.000 1.225 162 G CA 0.022 44.862 45.100 -0.434 0.000 0.966 162 G HN 0.996 nan 8.290 nan 0.000 0.560 163 S N 0.676 116.220 115.700 -0.259 0.000 2.516 163 S HA 0.482 4.955 4.470 0.005 0.000 0.268 163 S C 0.329 174.885 174.600 -0.075 0.000 1.251 163 S CA 0.865 59.035 58.200 -0.049 0.000 1.153 163 S CB 0.024 63.308 63.200 0.141 0.000 1.009 163 S HN 0.985 nan 8.310 nan 0.000 0.479 164 D N 3.194 123.560 120.400 -0.056 0.000 2.723 164 D HA -0.174 4.469 4.640 0.005 0.000 0.236 164 D C 0.986 177.265 176.300 -0.035 0.000 1.138 164 D CA 1.505 55.485 54.000 -0.033 0.000 0.676 164 D CB -1.320 39.475 40.800 -0.009 0.000 1.069 164 D HN 1.352 nan 8.370 nan 0.000 0.430 165 G N -0.724 108.030 108.800 -0.076 0.000 2.166 165 G HA2 -0.342 3.621 3.960 0.005 0.000 0.260 165 G HA3 -0.342 3.621 3.960 0.005 0.000 0.260 165 G C 0.482 175.375 174.900 -0.011 0.000 0.986 165 G CA 0.967 46.077 45.100 0.018 0.000 0.683 165 G HN 0.485 nan 8.290 nan 0.000 0.527 166 T N -0.060 114.386 114.554 -0.181 0.000 2.875 166 T HA 0.711 5.064 4.350 0.005 0.000 0.284 166 T C -0.528 173.991 174.700 -0.301 0.000 0.995 166 T CA 0.083 62.130 62.100 -0.089 0.000 1.060 166 T CB 1.065 69.922 68.868 -0.017 0.000 0.967 166 T HN 0.248 nan 8.240 nan 0.000 0.476 167 F N 1.119 121.145 119.950 0.128 0.000 2.626 167 F HA 0.586 5.116 4.527 0.005 0.000 0.311 167 F C -0.623 175.327 175.800 0.249 0.000 1.088 167 F CA -1.156 56.931 58.000 0.144 0.000 0.949 167 F CB 1.627 40.635 39.000 0.014 0.000 1.322 167 F HN 0.311 nan 8.300 nan 0.000 0.461 168 L N 2.313 123.855 121.223 0.531 0.000 2.313 168 L HA 0.626 4.969 4.340 0.005 0.000 0.283 168 L C -1.705 175.565 176.870 0.667 0.000 1.013 168 L CA -0.472 54.684 54.840 0.526 0.000 0.816 168 L CB 0.675 42.984 42.059 0.418 0.000 1.236 168 L HN 0.406 nan 8.230 nan 0.000 0.419 169 F N 4.365 124.552 119.950 0.395 0.000 2.411 169 F HA 0.746 5.276 4.527 0.005 0.000 0.352 169 F C 0.410 176.536 175.800 0.543 0.000 1.123 169 F CA -0.892 57.418 58.000 0.516 0.000 1.044 169 F CB 1.613 40.947 39.000 0.557 0.000 1.135 169 F HN 0.529 nan 8.300 nan 0.000 0.461 170 A N 2.533 125.715 122.820 0.603 0.000 2.515 170 A HA 0.546 4.869 4.320 0.005 0.000 0.298 170 A C -1.542 176.315 177.584 0.455 0.000 1.059 170 A CA -0.743 51.589 52.037 0.492 0.000 0.698 170 A CB 1.528 20.732 19.000 0.340 0.000 1.289 170 A HN 0.505 nan 8.150 nan 0.000 0.404 171 D N 1.098 121.730 120.400 0.387 0.000 2.274 171 D HA 0.474 5.117 4.640 0.005 0.000 0.239 171 D C 0.062 176.549 176.300 0.313 0.000 1.104 171 D CA 0.020 54.219 54.000 0.333 0.000 0.840 171 D CB 1.341 42.276 40.800 0.225 0.000 1.100 171 D HN 0.183 nan 8.370 nan 0.000 0.477 172 S N 1.919 117.822 115.700 0.338 0.000 2.663 172 S HA 0.372 4.845 4.470 0.005 0.000 0.243 172 S C 0.941 175.700 174.600 0.265 0.000 1.009 172 S CA -0.199 58.147 58.200 0.243 0.000 0.988 172 S CB 1.126 64.444 63.200 0.196 0.000 0.896 172 S HN 0.672 nan 8.310 nan 0.000 0.502 173 G N 0.224 109.165 108.800 0.235 0.000 3.934 173 G HA2 0.289 4.252 3.960 0.005 0.000 0.212 173 G HA3 0.289 4.252 3.960 0.005 0.000 0.212 173 G C 0.297 175.267 174.900 0.117 0.000 1.126 173 G CA 0.045 45.262 45.100 0.195 0.000 0.877 173 G HN 0.312 nan 8.290 nan 0.000 0.556 174 M N -0.117 119.548 119.600 0.108 0.000 2.412 174 M HA 0.359 4.842 4.480 0.005 0.000 0.183 174 M C -0.445 175.902 176.300 0.079 0.000 1.990 174 M CA 0.394 55.742 55.300 0.080 0.000 1.138 174 M CB 0.676 33.315 32.600 0.066 0.000 1.421 174 M HN -0.184 nan 8.290 nan 0.000 0.609 175 V N 2.877 122.843 119.914 0.087 0.000 2.529 175 V HA 0.002 4.125 4.120 0.005 0.000 0.292 175 V C 0.625 176.765 176.094 0.077 0.000 1.028 175 V CA 0.514 62.860 62.300 0.077 0.000 1.074 175 V CB 0.663 32.533 31.823 0.080 0.000 0.958 175 V HN 0.546 nan 8.190 nan 0.000 0.481 176 E N 3.266 123.503 120.200 0.062 0.000 2.057 176 E HA 0.128 4.481 4.350 0.005 0.000 0.190 176 E C 0.529 177.162 176.600 0.054 0.000 0.969 176 E CA 0.882 57.316 56.400 0.056 0.000 0.812 176 E CB 0.164 29.891 29.700 0.046 0.000 0.777 176 E HN 0.647 nan 8.360 nan 0.000 0.455 177 M N 1.999 121.628 119.600 0.048 0.000 2.746 177 M HA 0.260 4.743 4.480 0.005 0.000 0.209 177 M C -2.497 173.830 176.300 0.045 0.000 1.077 177 M CA -1.684 53.642 55.300 0.044 0.000 0.695 177 M CB 1.505 34.126 32.600 0.035 0.000 1.416 177 M HN -0.142 nan 8.290 nan 0.000 0.459 178 P HA 0.030 nan 4.420 nan 0.000 0.265 178 P C 0.075 177.398 177.300 0.039 0.000 1.193 178 P CA 0.250 63.379 63.100 0.050 0.000 0.765 178 P CB 0.623 32.360 31.700 0.062 0.000 0.823 179 S N 1.847 117.566 115.700 0.031 0.000 2.576 179 S HA 0.013 4.486 4.470 0.005 0.000 0.272 179 S C 1.520 176.133 174.600 0.022 0.000 1.352 179 S CA -0.487 57.728 58.200 0.024 0.000 1.021 179 S CB 0.175 63.387 63.200 0.019 0.000 0.887 179 S HN 0.222 nan 8.310 nan 0.000 0.542 180 V N 2.205 122.129 119.914 0.016 0.000 2.313 180 V HA -0.231 3.892 4.120 0.005 0.000 0.253 180 V C 2.668 178.768 176.094 0.009 0.000 1.070 180 V CA 2.660 64.966 62.300 0.010 0.000 1.057 180 V CB -1.349 30.477 31.823 0.005 0.000 0.653 180 V HN 0.902 nan 8.190 nan 0.000 0.450 181 E N -0.207 119.999 120.200 0.009 0.000 2.077 181 E HA -0.177 4.176 4.350 0.005 0.000 0.193 181 E C 1.962 178.570 176.600 0.014 0.000 0.989 181 E CA 1.290 57.695 56.400 0.008 0.000 0.800 181 E CB -0.466 29.239 29.700 0.008 0.000 0.746 181 E HN 0.597 nan 8.360 nan 0.000 0.452 182 D N -0.328 120.084 120.400 0.020 0.000 2.104 182 D HA -0.125 4.518 4.640 0.005 0.000 0.194 182 D C 1.954 178.273 176.300 0.031 0.000 0.994 182 D CA 0.994 55.011 54.000 0.028 0.000 0.830 182 D CB -0.236 40.585 40.800 0.036 0.000 0.959 182 D HN 0.041 nan 8.370 nan 0.000 0.452 183 V N 1.351 121.282 119.914 0.028 0.000 2.407 183 V HA -0.230 3.893 4.120 0.005 0.000 0.248 183 V C 2.514 178.616 176.094 0.013 0.000 1.055 183 V CA 1.694 64.010 62.300 0.027 0.000 1.049 183 V CB -0.844 30.991 31.823 0.020 0.000 0.662 183 V HN 0.175 nan 8.190 nan 0.000 0.455 184 A N 0.600 123.424 122.820 0.006 0.000 1.865 184 A HA -0.245 4.078 4.320 0.005 0.000 0.217 184 A C 2.117 179.703 177.584 0.003 0.000 1.191 184 A CA 2.133 54.169 52.037 -0.001 0.000 0.623 184 A CB -0.712 18.286 19.000 -0.003 0.000 0.826 184 A HN 0.572 nan 8.150 nan 0.000 0.444 185 N N 0.060 118.766 118.700 0.010 0.000 2.166 185 N HA -0.096 4.647 4.740 0.005 0.000 0.186 185 N C 1.662 177.184 175.510 0.020 0.000 1.019 185 N CA 1.495 54.553 53.050 0.014 0.000 0.856 185 N CB -0.451 38.046 38.487 0.017 0.000 0.993 185 N HN 0.581 nan 8.380 nan 0.000 0.426 186 I N 1.070 121.658 120.570 0.030 0.000 2.286 186 I HA -0.232 3.941 4.170 0.005 0.000 0.248 186 I C 2.305 178.437 176.117 0.026 0.000 1.115 186 I CA 0.839 62.166 61.300 0.045 0.000 1.392 186 I CB -0.257 37.785 38.000 0.070 0.000 1.065 186 I HN 0.056 nan 8.210 nan 0.000 0.418 187 A N 0.409 123.234 122.820 0.009 0.000 1.877 187 A HA -0.160 4.163 4.320 0.005 0.000 0.216 187 A C 2.442 180.019 177.584 -0.012 0.000 1.186 187 A CA 1.847 53.879 52.037 -0.009 0.000 0.620 187 A CB -0.951 18.036 19.000 -0.023 0.000 0.822 187 A HN 0.229 nan 8.150 nan 0.000 0.443 188 V N 0.157 120.067 119.914 -0.007 0.000 2.270 188 V HA -0.247 3.876 4.120 0.005 0.000 0.245 188 V C 2.432 178.521 176.094 -0.008 0.000 1.043 188 V CA 2.044 64.340 62.300 -0.007 0.000 1.014 188 V CB -0.657 31.163 31.823 -0.004 0.000 0.645 188 V HN 0.575 nan 8.190 nan 0.000 0.447 189 I N -0.044 120.523 120.570 -0.005 0.000 2.361 189 I HA -0.217 3.956 4.170 0.005 0.000 0.251 189 I C 2.493 178.586 176.117 -0.039 0.000 1.133 189 I CA 1.452 62.745 61.300 -0.012 0.000 1.413 189 I CB -0.374 37.628 38.000 0.003 0.000 1.073 189 I HN 0.243 nan 8.210 nan 0.000 0.424 190 S N 0.626 116.305 115.700 -0.035 0.000 2.383 190 S HA -0.086 4.387 4.470 0.005 0.000 0.227 190 S C 2.283 176.862 174.600 -0.034 0.000 1.026 190 S CA 1.156 59.316 58.200 -0.068 0.000 0.981 190 S CB -0.248 62.942 63.200 -0.018 0.000 0.818 190 S HN 0.539 nan 8.310 nan 0.000 0.472 191 A N 2.301 125.114 122.820 -0.012 0.000 1.902 191 A HA -0.134 4.189 4.320 0.005 0.000 0.217 191 A C 2.019 179.637 177.584 0.056 0.000 1.181 191 A CA 1.263 53.310 52.037 0.017 0.000 0.623 191 A CB -0.358 18.639 19.000 -0.005 0.000 0.818 191 A HN 0.431 nan 8.150 nan 0.000 0.443 192 K N -0.778 119.631 120.400 0.015 0.000 2.148 192 K HA -0.071 4.252 4.320 0.005 0.000 0.204 192 K C 1.937 178.535 176.600 -0.003 0.000 1.050 192 K CA 1.597 57.891 56.287 0.012 0.000 0.942 192 K CB -0.564 31.934 32.500 -0.003 0.000 0.724 192 K HN 0.438 nan 8.250 nan 0.000 0.446 193 T N 1.513 116.035 114.554 -0.054 0.000 2.812 193 T HA -0.105 4.248 4.350 0.005 0.000 0.264 193 T C 1.514 176.169 174.700 -0.075 0.000 1.042 193 T CA 0.925 62.940 62.100 -0.140 0.000 1.140 193 T CB -0.327 68.295 68.868 -0.409 0.000 0.870 193 T HN 0.200 nan 8.240 nan 0.000 0.445 194 F N 1.893 121.750 119.950 -0.155 0.000 2.069 194 F HA -0.104 4.425 4.527 0.005 0.000 0.298 194 F C 2.457 178.238 175.800 -0.032 0.000 1.113 194 F CA 1.756 59.709 58.000 -0.078 0.000 1.214 194 F CB -0.207 38.760 39.000 -0.054 0.000 0.978 194 F HN 0.137 nan 8.300 nan 0.000 0.474 195 E N 0.045 120.336 120.200 0.152 0.000 2.058 195 E HA -0.279 4.074 4.350 0.005 0.000 0.194 195 E C 2.159 178.720 176.600 -0.065 0.000 0.997 195 E CA 1.539 57.969 56.400 0.051 0.000 0.801 195 E CB -0.389 29.364 29.700 0.089 0.000 0.746 195 E HN 0.422 nan 8.360 nan 0.000 0.450 196 L N 0.522 121.717 121.223 -0.046 0.000 1.994 196 L HA -0.160 4.183 4.340 0.005 0.000 0.208 196 L C 2.082 178.907 176.870 -0.074 0.000 1.071 196 L CA 1.697 56.507 54.840 -0.051 0.000 0.745 196 L CB -0.309 41.733 42.059 -0.029 0.000 0.892 196 L HN 0.214 nan 8.230 nan 0.000 0.431 197 L N -2.322 118.855 121.223 -0.077 0.000 2.249 197 L HA -0.024 4.319 4.340 0.005 0.000 0.207 197 L C 2.043 178.876 176.870 -0.062 0.000 1.090 197 L CA 0.263 55.092 54.840 -0.019 0.000 0.802 197 L CB -0.183 41.962 42.059 0.142 0.000 0.947 197 L HN 0.058 nan 8.230 nan 0.000 0.453 198 V N -1.863 117.880 119.914 -0.285 0.000 3.263 198 V HA 0.031 4.154 4.120 0.005 0.000 0.248 198 V C 0.724 176.622 176.094 -0.326 0.000 1.145 198 V CA 0.208 62.266 62.300 -0.403 0.000 1.107 198 V CB 0.074 31.269 31.823 -1.046 0.000 0.797 198 V HN 0.529 nan 8.190 nan 0.000 0.467 199 Q N 0.484 120.110 119.800 -0.291 0.000 2.418 199 Q HA -0.173 4.170 4.340 0.005 0.000 0.293 199 Q C -0.770 175.171 176.000 -0.097 0.000 1.398 199 Q CA 0.752 56.468 55.803 -0.145 0.000 0.720 199 Q CB -0.761 27.913 28.738 -0.107 0.000 1.100 199 Q HN 0.659 nan 8.270 nan 0.000 0.381 200 D N -1.672 118.689 120.400 -0.064 0.000 2.683 200 D HA 0.287 4.930 4.640 0.005 0.000 0.246 200 D C -0.859 175.574 176.300 0.222 0.000 1.238 200 D CA -0.350 53.690 54.000 0.066 0.000 0.759 200 D CB 1.693 42.542 40.800 0.081 0.000 1.349 200 D HN -0.020 nan 8.370 nan 0.000 0.426 201 V N 3.182 123.207 119.914 0.185 0.000 2.493 201 V HA 0.241 4.364 4.120 0.005 0.000 0.292 201 V C -1.786 174.417 176.094 0.182 0.000 1.016 201 V CA -0.658 61.734 62.300 0.153 0.000 1.097 201 V CB 0.329 32.198 31.823 0.077 0.000 0.947 201 V HN 0.413 nan 8.190 nan 0.000 0.479 202 P HA 0.340 nan 4.420 nan 0.000 0.271 202 P C -0.741 176.485 177.300 -0.124 0.000 1.216 202 P CA -0.360 62.698 63.100 -0.070 0.000 0.771 202 P CB 0.562 32.271 31.700 0.016 0.000 0.864 203 K N 1.910 122.172 120.400 -0.231 0.000 2.640 203 K HA 0.401 4.724 4.320 0.005 0.000 0.245 203 K C -1.241 175.281 176.600 -0.130 0.000 0.962 203 K CA -0.596 55.615 56.287 -0.126 0.000 0.896 203 K CB 1.544 33.998 32.500 -0.076 0.000 1.147 203 K HN 0.121 nan 8.250 nan 0.000 0.445 204 V N 2.282 122.141 119.914 -0.092 0.000 2.394 204 V HA 0.632 4.755 4.120 0.005 0.000 0.282 204 V C -0.233 175.824 176.094 -0.062 0.000 1.031 204 V CA -0.902 61.351 62.300 -0.079 0.000 0.881 204 V CB 1.481 33.259 31.823 -0.075 0.000 0.982 204 V HN 0.813 nan 8.190 nan 0.000 0.451 205 A N 6.833 129.620 122.820 -0.055 0.000 2.273 205 A HA 0.764 5.087 4.320 0.005 0.000 0.315 205 A C -0.219 177.256 177.584 -0.182 0.000 1.256 205 A CA -0.621 51.349 52.037 -0.112 0.000 0.851 205 A CB 0.606 19.529 19.000 -0.128 0.000 1.172 205 A HN 0.700 nan 8.150 nan 0.000 0.508 206 M N 4.450 123.953 119.600 -0.162 0.000 2.151 206 M HA 0.261 4.744 4.480 0.005 0.000 0.349 206 M C -0.431 175.746 176.300 -0.204 0.000 1.284 206 M CA 0.293 55.493 55.300 -0.167 0.000 1.173 206 M CB -0.404 32.129 32.600 -0.111 0.000 1.469 206 M HN 0.530 nan 8.290 nan 0.000 0.439 207 L N 1.395 122.454 121.223 -0.274 0.000 2.439 207 L HA 0.602 4.945 4.340 0.005 0.000 0.261 207 L C 0.770 177.538 176.870 -0.171 0.000 1.153 207 L CA -0.113 54.550 54.840 -0.294 0.000 0.808 207 L CB 1.237 43.026 42.059 -0.450 0.000 1.126 207 L HN 0.796 nan 8.230 nan 0.000 0.460 208 S N -1.001 114.610 115.700 -0.148 0.000 2.655 208 S HA 0.263 4.736 4.470 0.005 0.000 0.266 208 S C -0.452 174.123 174.600 -0.041 0.000 1.149 208 S CA -0.613 57.530 58.200 -0.096 0.000 0.818 208 S CB 0.591 63.666 63.200 -0.210 0.000 1.130 208 S HN 0.527 nan 8.310 nan 0.000 0.476 209 Y N 0.500 120.760 120.300 -0.067 0.000 2.468 209 Y HA 0.679 5.232 4.550 0.005 0.000 0.268 209 Y C 0.462 176.327 175.900 -0.059 0.000 1.177 209 Y CA 0.039 58.102 58.100 -0.062 0.000 1.265 209 Y CB -0.083 38.350 38.460 -0.045 0.000 1.103 209 Y HN 0.385 nan 8.280 nan 0.000 0.522 210 S N -0.247 115.178 115.700 -0.458 0.000 2.521 210 S HA 0.617 5.090 4.470 0.005 0.000 0.295 210 S C -0.020 174.431 174.600 -0.249 0.000 1.098 210 S CA -0.270 57.675 58.200 -0.425 0.000 0.999 210 S CB 1.747 64.543 63.200 -0.673 0.000 1.034 210 S HN 0.310 nan 8.310 nan 0.000 0.483 211 T N 2.981 117.434 114.554 -0.169 0.000 2.507 211 T HA 0.367 4.720 4.350 0.005 0.000 0.180 211 T C -0.257 174.372 174.700 -0.118 0.000 0.681 211 T CA -0.230 61.791 62.100 -0.132 0.000 1.959 211 T CB -0.160 68.649 68.868 -0.099 0.000 2.896 211 T HN 0.425 nan 8.240 nan 0.000 0.391 212 K N 2.293 122.640 120.400 -0.089 0.000 2.142 212 K HA 0.363 4.686 4.320 0.005 0.000 0.250 212 K C 0.793 177.348 176.600 -0.075 0.000 1.148 212 K CA -0.056 56.185 56.287 -0.077 0.000 1.040 212 K CB -0.173 32.292 32.500 -0.059 0.000 1.569 212 K HN 0.839 nan 8.250 nan 0.000 0.361 213 G N 2.069 110.813 108.800 -0.093 0.000 2.321 213 G HA2 -0.370 3.593 3.960 0.005 0.000 0.287 213 G HA3 -0.370 3.593 3.960 0.005 0.000 0.287 213 G C 1.001 175.854 174.900 -0.079 0.000 1.018 213 G CA 1.058 46.105 45.100 -0.089 0.000 0.855 213 G HN 0.563 nan 8.290 nan 0.000 0.507 214 S N -1.841 113.805 115.700 -0.090 0.000 2.469 214 S HA 0.457 4.930 4.470 0.005 0.000 0.238 214 S C 1.145 175.715 174.600 -0.051 0.000 0.998 214 S CA 1.566 59.728 58.200 -0.064 0.000 0.957 214 S CB 0.170 63.333 63.200 -0.063 0.000 0.764 214 S HN 2.067 nan 8.310 nan 0.000 0.514 215 A N -0.008 122.759 122.820 -0.088 0.000 2.594 215 A HA 0.763 5.086 4.320 0.005 0.000 0.295 215 A C -0.975 176.567 177.584 -0.069 0.000 1.071 215 A CA -0.928 51.087 52.037 -0.038 0.000 0.685 215 A CB 1.440 20.467 19.000 0.045 0.000 1.285 215 A HN 0.261 nan 8.150 nan 0.000 0.405 216 K N 0.499 120.898 120.400 -0.001 0.000 2.324 216 K HA 0.771 5.094 4.320 0.005 0.000 0.253 216 K C -0.705 175.925 176.600 0.049 0.000 0.932 216 K CA 0.115 56.400 56.287 -0.003 0.000 0.799 216 K CB 1.637 34.133 32.500 -0.006 0.000 1.154 216 K HN 1.399 nan 8.250 nan 0.000 0.425 217 S N 1.518 117.244 115.700 0.045 0.000 2.645 217 S HA 0.172 4.645 4.470 0.005 0.000 0.268 217 S C 0.272 174.902 174.600 0.049 0.000 1.110 217 S CA -0.993 57.250 58.200 0.072 0.000 0.823 217 S CB 1.008 64.299 63.200 0.152 0.000 1.091 217 S HN 0.672 nan 8.310 nan 0.000 0.466 218 K N 0.212 120.638 120.400 0.045 0.000 2.144 218 K HA -0.137 4.186 4.320 0.005 0.000 0.209 218 K C 1.725 178.351 176.600 0.042 0.000 1.047 218 K CA 2.163 58.470 56.287 0.034 0.000 0.927 218 K CB -0.801 31.716 32.500 0.029 0.000 0.716 218 K HN 0.555 nan 8.250 nan 0.000 0.454 219 L N -0.246 121.024 121.223 0.078 0.000 2.027 219 L HA -0.162 4.181 4.340 0.005 0.000 0.206 219 L C 2.581 179.478 176.870 0.045 0.000 1.074 219 L CA 1.230 56.125 54.840 0.093 0.000 0.745 219 L CB -0.620 41.555 42.059 0.194 0.000 0.898 219 L HN 0.152 nan 8.230 nan 0.000 0.433 220 T N -0.593 113.969 114.554 0.014 0.000 2.746 220 T HA -0.181 4.172 4.350 0.005 0.000 0.267 220 T C 1.749 176.415 174.700 -0.057 0.000 1.039 220 T CA 1.412 63.460 62.100 -0.087 0.000 1.142 220 T CB -0.076 68.692 68.868 -0.167 0.000 0.866 220 T HN 0.348 nan 8.240 nan 0.000 0.444 221 E N 0.712 120.896 120.200 -0.026 0.000 2.085 221 E HA -0.116 4.237 4.350 0.005 0.000 0.194 221 E C 2.443 179.032 176.600 -0.018 0.000 0.994 221 E CA 1.071 57.459 56.400 -0.021 0.000 0.801 221 E CB -0.204 29.491 29.700 -0.008 0.000 0.743 221 E HN 0.485 nan 8.360 nan 0.000 0.453 222 A N 0.717 123.533 122.820 -0.007 0.000 1.845 222 A HA -0.213 4.110 4.320 0.005 0.000 0.215 222 A C 2.426 180.000 177.584 -0.016 0.000 1.195 222 A CA 2.066 54.101 52.037 -0.004 0.000 0.616 222 A CB -1.084 17.922 19.000 0.010 0.000 0.832 222 A HN 0.196 nan 8.150 nan 0.000 0.443 223 T N 0.241 114.779 114.554 -0.027 0.000 2.759 223 T HA -0.128 4.225 4.350 0.005 0.000 0.269 223 T C 1.775 176.444 174.700 -0.052 0.000 1.042 223 T CA 1.608 63.681 62.100 -0.045 0.000 1.140 223 T CB -0.434 68.394 68.868 -0.067 0.000 0.864 223 T HN 0.403 nan 8.240 nan 0.000 0.455 224 I N 0.934 121.472 120.570 -0.053 0.000 2.202 224 I HA -0.157 4.016 4.170 0.005 0.000 0.242 224 I C 2.867 178.961 176.117 -0.037 0.000 1.091 224 I CA 1.047 62.316 61.300 -0.051 0.000 1.368 224 I CB -0.429 37.539 38.000 -0.053 0.000 1.058 224 I HN 0.189 nan 8.210 nan 0.000 0.410 225 A N 0.277 123.080 122.820 -0.029 0.000 1.908 225 A HA -0.203 4.120 4.320 0.005 0.000 0.218 225 A C 2.454 180.027 177.584 -0.019 0.000 1.181 225 A CA 2.305 54.329 52.037 -0.021 0.000 0.627 225 A CB -0.702 18.290 19.000 -0.014 0.000 0.818 225 A HN 0.441 nan 8.150 nan 0.000 0.445 226 S N -0.356 115.332 115.700 -0.020 0.000 2.387 226 S HA -0.109 4.364 4.470 0.005 0.000 0.226 226 S C 1.975 176.559 174.600 -0.027 0.000 1.026 226 S CA 1.571 59.760 58.200 -0.019 0.000 0.972 226 S CB -0.632 62.558 63.200 -0.016 0.000 0.814 226 S HN 0.681 nan 8.310 nan 0.000 0.477 227 T N 2.358 116.890 114.554 -0.037 0.000 2.622 227 T HA -0.094 4.259 4.350 0.005 0.000 0.266 227 T C 1.879 176.559 174.700 -0.033 0.000 1.047 227 T CA 1.507 63.582 62.100 -0.042 0.000 1.159 227 T CB -0.301 68.536 68.868 -0.052 0.000 0.863 227 T HN 0.221 nan 8.240 nan 0.000 0.422 228 K N 0.672 121.054 120.400 -0.030 0.000 2.103 228 K HA -0.022 4.301 4.320 0.005 0.000 0.207 228 K C 2.023 178.611 176.600 -0.019 0.000 1.048 228 K CA 0.727 56.999 56.287 -0.024 0.000 0.930 228 K CB -0.573 31.913 32.500 -0.023 0.000 0.716 228 K HN 0.161 nan 8.250 nan 0.000 0.444 229 L N 0.060 121.273 121.223 -0.017 0.000 2.072 229 L HA 0.031 4.374 4.340 0.005 0.000 0.205 229 L C 1.943 178.805 176.870 -0.013 0.000 1.079 229 L CA 1.926 56.758 54.840 -0.013 0.000 0.752 229 L CB -0.907 41.147 42.059 -0.010 0.000 0.906 229 L HN 0.142 nan 8.230 nan 0.000 0.436 230 A N -0.739 122.072 122.820 -0.016 0.000 1.908 230 A HA -0.274 4.048 4.320 0.005 0.000 0.218 230 A C 2.160 179.735 177.584 -0.016 0.000 1.181 230 A CA 1.982 54.010 52.037 -0.016 0.000 0.627 230 A CB -0.615 18.373 19.000 -0.021 0.000 0.818 230 A HN 0.697 nan 8.150 nan 0.000 0.445 231 Q N -0.791 118.998 119.800 -0.019 0.000 2.119 231 Q HA -0.159 4.184 4.340 0.005 0.000 0.201 231 Q C 1.896 177.888 176.000 -0.014 0.000 0.972 231 Q CA 1.236 57.028 55.803 -0.018 0.000 0.847 231 Q CB -0.176 28.550 28.738 -0.020 0.000 0.903 231 Q HN 0.605 nan 8.270 nan 0.000 0.433 232 E N 1.033 121.226 120.200 -0.013 0.000 2.047 232 E HA -0.122 4.231 4.350 0.005 0.000 0.191 232 E C 2.164 178.759 176.600 -0.009 0.000 0.987 232 E CA 0.808 57.202 56.400 -0.010 0.000 0.799 232 E CB -0.230 29.464 29.700 -0.010 0.000 0.752 232 E HN 0.371 nan 8.360 nan 0.000 0.449 233 L N 0.015 121.233 121.223 -0.008 0.000 2.042 233 L HA -0.114 4.229 4.340 0.005 0.000 0.210 233 L C 1.073 177.939 176.870 -0.006 0.000 1.076 233 L CA 1.250 56.086 54.840 -0.006 0.000 0.749 233 L CB -0.141 41.915 42.059 -0.006 0.000 0.893 233 L HN -0.031 nan 8.230 nan 0.000 0.432 234 A N -1.499 121.316 122.820 -0.008 0.000 2.984 234 A HA 0.451 4.774 4.320 0.005 0.000 0.320 234 A C -2.033 175.546 177.584 -0.008 0.000 1.142 234 A CA -0.856 51.176 52.037 -0.007 0.000 0.772 234 A CB 0.320 19.317 19.000 -0.006 0.000 1.195 234 A HN -0.069 nan 8.150 nan 0.000 0.459 235 P HA -0.130 nan 4.420 nan 0.000 0.219 235 P C 0.539 177.834 177.300 -0.008 0.000 1.146 235 P CA 1.247 64.342 63.100 -0.009 0.000 0.808 235 P CB 0.303 31.998 31.700 -0.007 0.000 0.779 236 D N -1.062 119.335 120.400 -0.005 0.000 2.355 236 D HA 0.061 4.704 4.640 0.005 0.000 0.218 236 D C 0.899 177.197 176.300 -0.003 0.000 1.004 236 D CA 0.408 54.406 54.000 -0.003 0.000 0.880 236 D CB 0.273 41.073 40.800 -0.001 0.000 0.911 236 D HN 0.267 nan 8.370 nan 0.000 0.528 237 I N 1.088 121.654 120.570 -0.006 0.000 2.440 237 I HA 0.235 4.408 4.170 0.005 0.000 0.294 237 I C 0.476 176.584 176.117 -0.014 0.000 0.995 237 I CA -0.945 60.351 61.300 -0.008 0.000 1.306 237 I CB 1.537 39.532 38.000 -0.009 0.000 1.407 237 I HN -0.195 nan 8.210 nan 0.000 0.501 238 A N 8.025 130.834 122.820 -0.018 0.000 2.410 238 A HA 0.591 4.914 4.320 0.005 0.000 0.292 238 A C -0.340 177.223 177.584 -0.035 0.000 1.232 238 A CA 0.036 52.059 52.037 -0.024 0.000 0.893 238 A CB -0.505 18.482 19.000 -0.022 0.000 1.131 238 A HN 0.621 nan 8.150 nan 0.000 0.530 239 I N 2.385 122.935 120.570 -0.034 0.000 2.466 239 I HA 0.358 4.530 4.170 0.005 0.000 0.289 239 I C -0.877 175.213 176.117 -0.045 0.000 1.026 239 I CA -0.561 60.714 61.300 -0.042 0.000 1.078 239 I CB 2.239 40.216 38.000 -0.038 0.000 1.249 239 I HN 0.545 nan 8.210 nan 0.000 0.429 240 D N 3.281 123.648 120.400 -0.055 0.000 2.477 240 D HA 0.509 5.152 4.640 0.005 0.000 0.234 240 D C 0.619 176.875 176.300 -0.073 0.000 1.048 240 D CA -0.074 53.891 54.000 -0.058 0.000 0.959 240 D CB 2.376 43.144 40.800 -0.053 0.000 1.408 240 D HN 0.566 nan 8.370 nan 0.000 0.496 241 G N 0.735 109.493 108.800 -0.070 0.000 1.858 241 G HA2 -0.119 3.844 3.960 0.005 0.000 0.773 241 G HA3 -0.119 3.844 3.960 0.005 0.000 0.773 241 G C 0.076 174.921 174.900 -0.092 0.000 1.229 241 G CA 0.475 45.531 45.100 -0.074 0.000 1.133 241 G HN 0.607 nan 8.290 nan 0.000 0.525 242 E N 0.189 120.325 120.200 -0.106 0.000 2.174 242 E HA 0.427 4.780 4.350 0.005 0.000 0.282 242 E C -1.000 175.511 176.600 -0.148 0.000 0.992 242 E CA -0.422 55.897 56.400 -0.134 0.000 0.803 242 E CB 1.083 30.691 29.700 -0.154 0.000 1.090 242 E HN 0.309 nan 8.360 nan 0.000 0.396 243 L N 3.012 124.135 121.223 -0.166 0.000 2.385 243 L HA 0.317 4.660 4.340 0.005 0.000 0.273 243 L C 0.484 177.230 176.870 -0.207 0.000 0.990 243 L CA -0.947 53.789 54.840 -0.174 0.000 0.821 243 L CB 2.110 44.069 42.059 -0.166 0.000 1.279 243 L HN 0.513 nan 8.230 nan 0.000 0.412 244 Q N 0.659 120.353 119.800 -0.178 0.000 2.479 244 Q HA 0.031 4.374 4.340 0.005 0.000 0.267 244 Q C 1.013 176.868 176.000 -0.242 0.000 1.071 244 Q CA -0.192 55.505 55.803 -0.175 0.000 0.935 244 Q CB 1.449 30.116 28.738 -0.119 0.000 1.295 244 Q HN 0.487 nan 8.270 nan 0.000 0.476 245 V N 1.717 121.466 119.914 -0.274 0.000 2.343 245 V HA -0.282 3.841 4.120 0.005 0.000 0.247 245 V C 1.794 177.746 176.094 -0.237 0.000 1.051 245 V CA 2.275 64.356 62.300 -0.364 0.000 1.036 245 V CB -0.701 30.908 31.823 -0.356 0.000 0.654 245 V HN 0.935 nan 8.190 nan 0.000 0.451 246 D N 1.342 121.641 120.400 -0.168 0.000 2.117 246 D HA -0.174 4.469 4.640 0.005 0.000 0.197 246 D C 2.022 178.247 176.300 -0.125 0.000 0.987 246 D CA 1.827 55.742 54.000 -0.142 0.000 0.829 246 D CB -0.639 40.107 40.800 -0.091 0.000 0.961 246 D HN 0.384 nan 8.370 nan 0.000 0.460 247 A N 0.995 123.748 122.820 -0.111 0.000 1.933 247 A HA 0.112 4.435 4.320 0.005 0.000 0.218 247 A C 2.460 179.992 177.584 -0.085 0.000 1.175 247 A CA 2.504 54.488 52.037 -0.088 0.000 0.628 247 A CB -0.961 17.985 19.000 -0.090 0.000 0.814 247 A HN 0.412 nan 8.150 nan 0.000 0.444 248 A N 0.154 122.904 122.820 -0.118 0.000 1.930 248 A HA 0.041 4.364 4.320 0.005 0.000 0.217 248 A C 2.021 179.612 177.584 0.010 0.000 1.175 248 A CA 1.551 53.542 52.037 -0.077 0.000 0.627 248 A CB -0.544 18.360 19.000 -0.160 0.000 0.815 248 A HN 0.986 nan 8.150 nan 0.000 0.443 249 I N -4.212 116.338 120.570 -0.034 0.000 4.187 249 I HA 0.291 4.464 4.170 0.005 0.000 0.326 249 I C -0.495 175.549 176.117 -0.121 0.000 1.302 249 I CA -0.104 61.197 61.300 0.001 0.000 1.196 249 I CB 0.705 38.710 38.000 0.008 0.000 1.095 249 I HN -0.115 nan 8.210 nan 0.000 0.411 250 V N 3.332 123.138 119.914 -0.179 0.000 2.334 250 V HA 0.346 4.469 4.120 0.005 0.000 0.281 250 V C -1.754 174.374 176.094 0.056 0.000 1.016 250 V CA -1.128 61.140 62.300 -0.052 0.000 0.832 250 V CB 1.132 32.879 31.823 -0.128 0.000 0.999 250 V HN -0.036 nan 8.190 nan 0.000 0.439 251 P HA -0.086 nan 4.420 nan 0.000 0.221 251 P C 1.519 178.853 177.300 0.058 0.000 1.150 251 P CA 0.606 63.756 63.100 0.083 0.000 0.800 251 P CB 0.360 32.119 31.700 0.098 0.000 0.787 252 K N 0.227 120.668 120.400 0.069 0.000 2.155 252 K HA -0.054 4.269 4.320 0.005 0.000 0.203 252 K C 1.509 178.126 176.600 0.028 0.000 1.052 252 K CA 1.424 57.740 56.287 0.049 0.000 0.948 252 K CB -1.145 31.391 32.500 0.060 0.000 0.728 252 K HN -0.051 nan 8.250 nan 0.000 0.448 253 V N 0.753 120.678 119.914 0.019 0.000 2.446 253 V HA 0.013 4.136 4.120 0.005 0.000 0.244 253 V C 2.393 178.480 176.094 -0.012 0.000 1.039 253 V CA 1.425 63.723 62.300 -0.004 0.000 1.045 253 V CB -0.862 30.947 31.823 -0.023 0.000 0.681 253 V HN 0.427 nan 8.190 nan 0.000 0.459 254 A N 0.516 123.330 122.820 -0.010 0.000 2.024 254 A HA -0.113 4.210 4.320 0.005 0.000 0.220 254 A C 2.320 179.901 177.584 -0.004 0.000 1.164 254 A CA 1.957 53.987 52.037 -0.011 0.000 0.643 254 A CB -0.624 18.374 19.000 -0.002 0.000 0.806 254 A HN 0.592 nan 8.150 nan 0.000 0.451 255 A N -1.168 121.655 122.820 0.005 0.000 2.119 255 A HA 0.091 4.414 4.320 0.005 0.000 0.217 255 A C 2.284 179.868 177.584 0.000 0.000 1.153 255 A CA 1.782 53.823 52.037 0.006 0.000 0.692 255 A CB -0.326 18.683 19.000 0.014 0.000 0.799 255 A HN 0.443 nan 8.150 nan 0.000 0.458 256 S N -0.899 114.799 115.700 -0.004 0.000 2.444 256 S HA 0.064 4.537 4.470 0.005 0.000 0.223 256 S C 1.841 176.432 174.600 -0.015 0.000 1.054 256 S CA 0.849 59.044 58.200 -0.007 0.000 0.947 256 S CB -0.017 63.180 63.200 -0.006 0.000 0.850 256 S HN 0.573 nan 8.310 nan 0.000 0.527 257 K N 0.844 121.231 120.400 -0.022 0.000 2.284 257 K HA 0.321 4.644 4.320 0.005 0.000 0.198 257 K C 0.222 176.801 176.600 -0.036 0.000 1.048 257 K CA 0.567 56.835 56.287 -0.032 0.000 0.987 257 K CB 0.358 32.834 32.500 -0.041 0.000 0.800 257 K HN 0.225 nan 8.250 nan 0.000 0.486 258 A N 2.299 125.100 122.820 -0.032 0.000 3.266 258 A HA 0.329 4.652 4.320 0.005 0.000 0.310 258 A C -2.809 174.761 177.584 -0.023 0.000 1.066 258 A CA -1.205 50.812 52.037 -0.033 0.000 0.839 258 A CB 0.294 19.268 19.000 -0.044 0.000 1.192 258 A HN -0.101 nan 8.150 nan 0.000 0.496 259 P HA 0.402 nan 4.420 nan 0.000 0.271 259 P C 1.101 178.394 177.300 -0.012 0.000 1.216 259 P CA 1.524 64.617 63.100 -0.011 0.000 0.771 259 P CB 1.065 32.759 31.700 -0.010 0.000 0.864 260 G N 1.606 110.402 108.800 -0.007 0.000 2.153 260 G HA2 -0.261 3.701 3.960 0.005 0.000 0.252 260 G HA3 -0.261 3.701 3.960 0.005 0.000 0.252 260 G C 0.442 175.336 174.900 -0.011 0.000 0.994 260 G CA 0.302 45.398 45.100 -0.007 0.000 0.698 260 G HN 0.788 nan 8.290 nan 0.000 0.521 261 S N 0.162 115.854 115.700 -0.013 0.000 2.572 261 S HA 0.501 4.974 4.470 0.005 0.000 0.279 261 S C 0.159 174.751 174.600 -0.014 0.000 1.341 261 S CA -0.167 58.022 58.200 -0.018 0.000 1.043 261 S CB 1.157 64.343 63.200 -0.025 0.000 0.887 261 S HN 0.075 nan 8.310 nan 0.000 0.516 262 P HA -0.005 nan 4.420 nan 0.000 0.216 262 P C 1.317 178.609 177.300 -0.013 0.000 1.153 262 P CA 0.577 63.669 63.100 -0.013 0.000 0.844 262 P CB 0.021 31.711 31.700 -0.017 0.000 0.787 263 V N -0.233 119.669 119.914 -0.020 0.000 2.374 263 V HA 0.083 4.206 4.120 0.005 0.000 0.241 263 V C 1.313 177.403 176.094 -0.007 0.000 1.034 263 V CA 0.764 63.053 62.300 -0.019 0.000 1.037 263 V CB -1.519 30.285 31.823 -0.033 0.000 0.682 263 V HN 0.047 nan 8.190 nan 0.000 0.463 264 A N 0.282 123.092 122.820 -0.017 0.000 2.567 264 A HA 0.389 4.712 4.320 0.005 0.000 0.240 264 A C 1.595 179.183 177.584 0.007 0.000 1.053 264 A CA 1.012 53.040 52.037 -0.014 0.000 0.755 264 A CB -0.722 18.259 19.000 -0.031 0.000 0.978 264 A HN 1.396 nan 8.150 nan 0.000 0.507 265 G N 1.835 110.647 108.800 0.020 0.000 2.358 265 G HA2 -0.266 3.697 3.960 0.005 0.000 0.224 265 G HA3 -0.266 3.697 3.960 0.005 0.000 0.224 265 G C 0.572 175.525 174.900 0.087 0.000 1.073 265 G CA 0.672 45.801 45.100 0.048 0.000 0.635 265 G HN 1.138 nan 8.290 nan 0.000 0.509 266 K N 0.926 121.369 120.400 0.071 0.000 2.469 266 K HA 0.789 5.112 4.320 0.005 0.000 0.204 266 K C 0.809 177.454 176.600 0.074 0.000 1.047 266 K CA 0.596 56.931 56.287 0.081 0.000 1.072 266 K CB 0.835 33.365 32.500 0.050 0.000 0.863 266 K HN 1.006 nan 8.250 nan 0.000 0.530 267 A N 2.301 125.183 122.820 0.104 0.000 2.586 267 A HA 0.122 4.445 4.320 0.005 0.000 0.231 267 A C 0.409 178.074 177.584 0.135 0.000 1.055 267 A CA 0.641 52.753 52.037 0.126 0.000 0.756 267 A CB -0.063 19.075 19.000 0.229 0.000 0.988 267 A HN 0.614 nan 8.150 nan 0.000 0.509 268 N N -0.959 117.712 118.700 -0.047 0.000 1.986 268 N HA 0.168 4.911 4.740 0.005 0.000 0.227 268 N C -1.033 174.287 175.510 -0.317 0.000 1.387 268 N CA 0.150 53.062 53.050 -0.231 0.000 0.810 268 N CB 0.256 38.447 38.487 -0.494 0.000 1.140 268 N HN 0.274 nan 8.380 nan 0.000 0.504 269 V N 1.844 121.633 119.914 -0.208 0.000 2.444 269 V HA 0.499 4.622 4.120 0.005 0.000 0.294 269 V C -1.287 174.882 176.094 0.125 0.000 1.022 269 V CA -0.641 61.591 62.300 -0.114 0.000 0.850 269 V CB 1.282 32.973 31.823 -0.219 0.000 0.992 269 V HN -0.027 nan 8.190 nan 0.000 0.426 270 F N 5.242 125.078 119.950 -0.189 0.000 2.385 270 F HA 0.570 5.100 4.527 0.005 0.000 0.360 270 F C 0.081 175.485 175.800 -0.660 0.000 1.122 270 F CA -1.759 55.882 58.000 -0.598 0.000 1.090 270 F CB 1.471 39.812 39.000 -1.098 0.000 1.150 270 F HN 0.209 nan 8.300 nan 0.000 0.472 271 I N 5.145 125.466 120.570 -0.415 0.000 2.330 271 I HA 0.268 4.441 4.170 0.005 0.000 0.289 271 I C -0.249 175.603 176.117 -0.441 0.000 1.001 271 I CA -0.733 60.381 61.300 -0.310 0.000 1.193 271 I CB 0.283 38.207 38.000 -0.126 0.000 1.345 271 I HN 0.247 nan 8.210 nan 0.000 0.461 272 F N 7.044 126.986 119.950 -0.014 0.000 2.371 272 F HA 0.363 4.893 4.527 0.005 0.000 0.329 272 F C -1.051 174.745 175.800 -0.006 0.000 1.107 272 F CA -1.551 56.430 58.000 -0.032 0.000 1.137 272 F CB 0.218 39.211 39.000 -0.011 0.000 1.214 272 F HN 0.338 nan 8.300 nan 0.000 0.536 273 P HA -0.016 nan 4.420 nan 0.000 0.223 273 P C -0.973 176.388 177.300 0.102 0.000 1.151 273 P CA 1.162 64.320 63.100 0.097 0.000 0.787 273 P CB -0.043 31.704 31.700 0.079 0.000 0.788 274 D N -4.117 116.359 120.400 0.126 0.000 2.792 274 D HA 0.086 4.729 4.640 0.005 0.000 0.335 274 D C 0.068 176.421 176.300 0.089 0.000 1.353 274 D CA -0.760 53.297 54.000 0.095 0.000 0.839 274 D CB -0.187 40.651 40.800 0.063 0.000 1.396 274 D HN -0.258 nan 8.370 nan 0.000 0.479 275 L N 0.436 121.697 121.223 0.063 0.000 2.307 275 L HA 0.278 4.621 4.340 0.005 0.000 0.211 275 L C 1.317 178.191 176.870 0.006 0.000 1.099 275 L CA 1.123 55.993 54.840 0.049 0.000 0.816 275 L CB -1.109 40.989 42.059 0.064 0.000 0.952 275 L HN 0.431 nan 8.230 nan 0.000 0.455 276 N N -0.012 118.690 118.700 0.004 0.000 2.027 276 N HA -0.274 4.469 4.740 0.005 0.000 0.200 276 N C 1.895 177.367 175.510 -0.064 0.000 1.042 276 N CA 2.322 55.360 53.050 -0.021 0.000 0.871 276 N CB -1.066 37.414 38.487 -0.011 0.000 1.063 276 N HN 0.438 nan 8.380 nan 0.000 0.438 277 C N 0.284 119.551 119.300 -0.055 0.000 2.398 277 C HA -0.077 4.385 4.460 0.005 0.000 0.276 277 C C 2.807 177.536 174.990 -0.434 0.000 1.222 277 C CA 0.729 59.673 59.018 -0.123 0.000 1.746 277 C CB -1.665 26.106 27.740 0.052 0.000 2.039 277 C HN 0.590 nan 8.230 nan 0.000 0.470 278 G N 0.273 108.802 108.800 -0.452 0.000 2.418 278 G HA2 -0.266 3.697 3.960 0.005 0.000 0.217 278 G HA3 -0.266 3.697 3.960 0.005 0.000 0.217 278 G C 1.489 176.158 174.900 -0.386 0.000 1.158 278 G CA 1.410 46.053 45.100 -0.760 0.000 0.771 278 G HN 0.605 nan 8.290 nan 0.000 0.545 279 N N 0.043 118.661 118.700 -0.137 0.000 2.173 279 N HA 0.041 4.784 4.740 0.005 0.000 0.184 279 N C 2.208 177.641 175.510 -0.128 0.000 1.025 279 N CA 0.609 53.664 53.050 0.009 0.000 0.852 279 N CB -0.143 38.367 38.487 0.039 0.000 0.998 279 N HN 0.316 nan 8.380 nan 0.000 0.427 280 I N 0.407 120.883 120.570 -0.157 0.000 2.208 280 I HA -0.258 3.915 4.170 0.005 0.000 0.245 280 I C 2.201 178.217 176.117 -0.168 0.000 1.097 280 I CA 1.193 62.398 61.300 -0.159 0.000 1.363 280 I CB -0.271 37.660 38.000 -0.115 0.000 1.051 280 I HN 0.183 nan 8.210 nan 0.000 0.413 281 A N 0.364 123.057 122.820 -0.213 0.000 1.898 281 A HA -0.265 4.058 4.320 0.005 0.000 0.216 281 A C 2.308 179.961 177.584 0.115 0.000 1.181 281 A CA 1.828 53.813 52.037 -0.087 0.000 0.620 281 A CB -1.068 17.749 19.000 -0.306 0.000 0.819 281 A HN 0.626 nan 8.150 nan 0.000 0.442 282 Y N -0.022 120.247 120.300 -0.053 0.000 2.373 282 Y HA 0.008 4.561 4.550 0.005 0.000 0.293 282 Y C 1.820 177.579 175.900 -0.235 0.000 1.129 282 Y CA 1.614 59.625 58.100 -0.149 0.000 1.226 282 Y CB -0.010 38.145 38.460 -0.508 0.000 1.000 282 Y HN 0.096 nan 8.280 nan 0.000 0.549 283 K N 0.331 120.323 120.400 -0.680 0.000 2.137 283 K HA 0.017 4.340 4.320 0.005 0.000 0.202 283 K C 1.986 178.387 176.600 -0.333 0.000 1.052 283 K CA 0.820 56.688 56.287 -0.697 0.000 0.961 283 K CB -0.088 32.074 32.500 -0.565 0.000 0.741 283 K HN 0.323 nan 8.250 nan 0.000 0.452 284 I N 1.837 122.288 120.570 -0.198 0.000 2.118 284 I HA -0.265 3.908 4.170 0.005 0.000 0.241 284 I C 2.549 178.624 176.117 -0.069 0.000 1.070 284 I CA 1.424 62.665 61.300 -0.097 0.000 1.327 284 I CB -1.544 36.434 38.000 -0.038 0.000 1.034 284 I HN 0.029 nan 8.210 nan 0.000 0.405 285 A N 0.283 123.081 122.820 -0.036 0.000 1.859 285 A HA -0.313 4.010 4.320 0.005 0.000 0.217 285 A C 2.384 179.923 177.584 -0.075 0.000 1.198 285 A CA 2.292 54.317 52.037 -0.020 0.000 0.629 285 A CB -1.052 17.931 19.000 -0.029 0.000 0.830 285 A HN 0.565 nan 8.150 nan 0.000 0.446 286 Q N -1.540 118.174 119.800 -0.145 0.000 2.096 286 Q HA -0.231 4.112 4.340 0.005 0.000 0.204 286 Q C 2.226 178.162 176.000 -0.107 0.000 0.982 286 Q CA 1.699 57.423 55.803 -0.131 0.000 0.850 286 Q CB -0.012 28.613 28.738 -0.188 0.000 0.901 286 Q HN 0.483 nan 8.270 nan 0.000 0.422 287 R N -0.515 119.909 120.500 -0.127 0.000 2.123 287 R HA 0.138 4.481 4.340 0.005 0.000 0.209 287 R C 2.250 178.515 176.300 -0.059 0.000 1.078 287 R CA 0.599 56.642 56.100 -0.095 0.000 1.028 287 R CB -0.242 29.989 30.300 -0.116 0.000 0.939 287 R HN 0.322 nan 8.270 nan 0.000 0.463 288 L N -0.206 120.986 121.223 -0.052 0.000 2.298 288 L HA 0.209 4.552 4.340 0.005 0.000 0.209 288 L C 2.132 179.000 176.870 -0.005 0.000 1.084 288 L CA 0.785 55.611 54.840 -0.025 0.000 0.816 288 L CB -0.309 41.738 42.059 -0.020 0.000 0.967 288 L HN 0.040 nan 8.230 nan 0.000 0.460 289 A N -0.322 122.497 122.820 -0.001 0.000 2.218 289 A HA -0.026 4.297 4.320 0.005 0.000 0.209 289 A C 1.158 178.753 177.584 0.019 0.000 1.168 289 A CA 0.138 52.191 52.037 0.026 0.000 0.804 289 A CB -0.159 18.870 19.000 0.049 0.000 0.834 289 A HN 0.375 nan 8.150 nan 0.000 0.482 290 K N -1.541 118.856 120.400 -0.005 0.000 3.088 290 K HA -0.206 4.117 4.320 0.005 0.000 0.273 290 K C 0.317 176.916 176.600 -0.003 0.000 1.111 290 K CA 0.240 56.522 56.287 -0.008 0.000 0.803 290 K CB -2.474 30.028 32.500 0.002 0.000 1.226 290 K HN 0.762 nan 8.250 nan 0.000 0.485 291 A N 1.577 124.393 122.820 -0.006 0.000 2.540 291 A HA 0.136 4.459 4.320 0.005 0.000 0.239 291 A C 0.415 177.974 177.584 -0.042 0.000 1.061 291 A CA 0.062 52.095 52.037 -0.007 0.000 0.758 291 A CB 0.324 19.308 19.000 -0.027 0.000 0.991 291 A HN 0.297 nan 8.150 nan 0.000 0.502 292 E N 0.873 121.045 120.200 -0.047 0.000 2.360 292 E HA 0.501 4.854 4.350 0.005 0.000 0.269 292 E C -0.157 176.310 176.600 -0.221 0.000 1.022 292 E CA 0.777 57.086 56.400 -0.151 0.000 0.887 292 E CB 0.767 30.392 29.700 -0.125 0.000 0.990 292 E HN 0.837 nan 8.360 nan 0.000 0.426 293 A N 4.577 127.213 122.820 -0.305 0.000 2.374 293 A HA 0.565 4.887 4.320 0.005 0.000 0.305 293 A C -1.707 175.720 177.584 -0.261 0.000 1.053 293 A CA -0.647 51.312 52.037 -0.131 0.000 0.726 293 A CB 0.623 19.716 19.000 0.155 0.000 1.229 293 A HN 0.600 nan 8.150 nan 0.000 0.431 294 Y N 1.458 121.784 120.300 0.043 0.000 2.331 294 Y HA 0.550 5.103 4.550 0.005 0.000 0.338 294 Y C 1.184 176.888 175.900 -0.325 0.000 0.992 294 Y CA 0.355 58.412 58.100 -0.072 0.000 1.121 294 Y CB 1.657 40.077 38.460 -0.066 0.000 1.184 294 Y HN 1.475 nan 8.280 nan 0.000 0.469 295 G N 3.749 112.431 108.800 -0.198 0.000 2.914 295 G HA2 -0.207 3.756 3.960 0.005 0.000 0.254 295 G HA3 -0.207 3.756 3.960 0.005 0.000 0.254 295 G C -3.142 171.090 174.900 -1.114 0.000 1.449 295 G CA -1.319 43.496 45.100 -0.475 0.000 0.925 295 G HN 0.445 nan 8.290 nan 0.000 0.555 296 P HA 0.606 nan 4.420 nan 0.000 0.292 296 P C -0.205 176.665 177.300 -0.716 0.000 1.287 296 P CA -0.401 62.055 63.100 -1.074 0.000 0.800 296 P CB 0.952 32.350 31.700 -0.504 0.000 0.945 297 I N 1.547 121.572 120.570 -0.908 0.000 2.603 297 I HA 0.425 4.598 4.170 0.005 0.000 0.300 297 I C 0.438 176.243 176.117 -0.519 0.000 1.017 297 I CA -0.422 60.438 61.300 -0.733 0.000 1.098 297 I CB 2.123 39.507 38.000 -1.026 0.000 1.279 297 I HN 0.149 nan 8.210 nan 0.000 0.437 298 T N 4.382 118.852 114.554 -0.141 0.000 2.943 298 T HA 0.540 4.893 4.350 0.005 0.000 0.284 298 T C -0.647 174.195 174.700 0.238 0.000 1.015 298 T CA -0.698 61.432 62.100 0.049 0.000 1.042 298 T CB 1.552 70.428 68.868 0.013 0.000 1.055 298 T HN 0.700 nan 8.240 nan 0.000 0.500 299 Q N -0.316 119.632 119.800 0.246 0.000 2.565 299 Q HA 0.589 4.932 4.340 0.005 0.000 0.294 299 Q C 0.217 176.283 176.000 0.109 0.000 1.005 299 Q CA -0.867 55.054 55.803 0.197 0.000 0.771 299 Q CB 1.377 30.231 28.738 0.194 0.000 1.486 299 Q HN 0.875 nan 8.270 nan 0.000 0.422 300 G N 0.167 109.007 108.800 0.068 0.000 2.157 300 G HA2 -0.210 3.753 3.960 0.005 0.000 0.248 300 G HA3 -0.210 3.753 3.960 0.005 0.000 0.248 300 G C -0.242 174.679 174.900 0.035 0.000 0.979 300 G CA 0.317 45.444 45.100 0.045 0.000 0.650 300 G HN 0.416 nan 8.290 nan 0.000 0.529 301 L N -0.416 120.829 121.223 0.035 0.000 2.431 301 L HA 0.670 5.013 4.340 0.005 0.000 0.260 301 L C 2.034 178.911 176.870 0.012 0.000 1.098 301 L CA -0.210 54.642 54.840 0.020 0.000 0.800 301 L CB 1.027 43.096 42.059 0.016 0.000 1.210 301 L HN 0.129 nan 8.230 nan 0.000 0.465 302 A N 0.387 123.209 122.820 0.003 0.000 1.970 302 A HA 0.060 4.383 4.320 0.005 0.000 0.216 302 A C 0.606 178.188 177.584 -0.004 0.000 1.170 302 A CA 1.098 53.134 52.037 -0.002 0.000 0.645 302 A CB 0.020 19.016 19.000 -0.007 0.000 0.816 302 A HN 0.554 nan 8.150 nan 0.000 0.447 303 K N -0.560 119.836 120.400 -0.006 0.000 2.469 303 K HA 0.452 4.775 4.320 0.005 0.000 0.254 303 K C -3.284 173.315 176.600 -0.002 0.000 0.939 303 K CA -2.398 53.885 56.287 -0.007 0.000 0.812 303 K CB 1.406 33.895 32.500 -0.018 0.000 1.301 303 K HN -0.174 nan 8.250 nan 0.000 0.433 304 P HA 0.159 nan 4.420 nan 0.000 0.267 304 P C -0.570 176.727 177.300 -0.004 0.000 1.209 304 P CA 0.047 63.154 63.100 0.012 0.000 0.763 304 P CB 0.339 32.049 31.700 0.017 0.000 0.816 305 I N 3.168 123.734 120.570 -0.006 0.000 2.499 305 I HA 0.355 4.528 4.170 0.005 0.000 0.288 305 I C -0.110 175.991 176.117 -0.026 0.000 1.048 305 I CA -0.514 60.772 61.300 -0.024 0.000 1.062 305 I CB 1.883 39.860 38.000 -0.039 0.000 1.238 305 I HN 0.282 nan 8.210 nan 0.000 0.426 306 N N 3.079 121.759 118.700 -0.034 0.000 2.258 306 N HA 0.367 5.110 4.740 0.005 0.000 0.299 306 N C -1.308 174.173 175.510 -0.048 0.000 1.047 306 N CA -0.666 52.356 53.050 -0.047 0.000 0.814 306 N CB 2.305 40.763 38.487 -0.048 0.000 1.413 306 N HN 0.503 nan 8.380 nan 0.000 0.478 307 D N 1.587 121.951 120.400 -0.059 0.000 2.198 307 D HA 0.386 5.029 4.640 0.005 0.000 0.245 307 D C -0.794 175.479 176.300 -0.045 0.000 1.079 307 D CA -0.289 53.684 54.000 -0.045 0.000 0.854 307 D CB 0.833 41.607 40.800 -0.043 0.000 1.148 307 D HN 0.272 nan 8.370 nan 0.000 0.456 308 L N 1.544 122.757 121.223 -0.017 0.000 2.400 308 L HA 0.404 4.747 4.340 0.005 0.000 0.264 308 L C 0.786 177.656 176.870 -0.000 0.000 1.061 308 L CA -1.001 53.832 54.840 -0.011 0.000 0.799 308 L CB 1.359 43.423 42.059 0.008 0.000 1.240 308 L HN 0.329 nan 8.230 nan 0.000 0.461 309 S N -0.361 115.341 115.700 0.003 0.000 2.592 309 S HA 0.180 4.653 4.470 0.005 0.000 0.271 309 S C 0.991 175.604 174.600 0.022 0.000 1.326 309 S CA -0.336 57.874 58.200 0.016 0.000 1.024 309 S CB 0.687 63.900 63.200 0.022 0.000 0.921 309 S HN 0.574 nan 8.310 nan 0.000 0.527 310 R N 2.393 122.908 120.500 0.025 0.000 2.276 310 R HA 0.086 4.429 4.340 0.005 0.000 0.203 310 R C 1.459 177.769 176.300 0.017 0.000 1.017 310 R CA 0.755 56.869 56.100 0.023 0.000 1.010 310 R CB -0.098 30.214 30.300 0.021 0.000 0.900 310 R HN 0.681 nan 8.270 nan 0.000 0.469 311 G N 0.791 109.602 108.800 0.018 0.000 3.690 311 G HA2 0.055 4.018 3.960 0.005 0.000 0.283 311 G HA3 0.055 4.018 3.960 0.005 0.000 0.283 311 G C 0.487 175.397 174.900 0.017 0.000 1.057 311 G CA -0.471 44.638 45.100 0.016 0.000 0.821 311 G HN 0.334 nan 8.290 nan 0.000 0.526 312 C N 0.949 120.260 119.300 0.018 0.000 2.705 312 C HA 0.728 5.190 4.460 0.005 0.000 0.382 312 C C 1.173 176.173 174.990 0.018 0.000 1.322 312 C CA -0.372 58.657 59.018 0.019 0.000 2.290 312 C CB 0.668 28.419 27.740 0.019 0.000 2.650 312 C HN 0.460 nan 8.230 nan 0.000 0.695 313 S N 0.975 116.686 115.700 0.019 0.000 2.730 313 S HA 0.372 4.844 4.470 0.005 0.000 0.284 313 S C 0.876 175.486 174.600 0.018 0.000 1.153 313 S CA 0.282 58.492 58.200 0.017 0.000 0.995 313 S CB 1.166 64.376 63.200 0.018 0.000 1.058 313 S HN 0.913 nan 8.310 nan 0.000 0.552 314 D N -0.002 120.408 120.400 0.016 0.000 2.219 314 D HA -0.164 4.479 4.640 0.005 0.000 0.205 314 D C 1.320 177.629 176.300 0.015 0.000 0.970 314 D CA 1.127 55.135 54.000 0.015 0.000 0.851 314 D CB -0.367 40.440 40.800 0.012 0.000 0.943 314 D HN 0.595 nan 8.370 nan 0.000 0.488 315 E N 0.557 120.767 120.200 0.017 0.000 2.152 315 E HA -0.100 4.253 4.350 0.005 0.000 0.192 315 E C 1.462 178.077 176.600 0.026 0.000 0.983 315 E CA 0.874 57.286 56.400 0.020 0.000 0.818 315 E CB -0.124 29.589 29.700 0.021 0.000 0.758 315 E HN 0.164 nan 8.360 nan 0.000 0.467 316 D N -0.149 120.268 120.400 0.029 0.000 2.178 316 D HA -0.128 4.515 4.640 0.005 0.000 0.201 316 D C 1.873 178.190 176.300 0.028 0.000 0.980 316 D CA 0.786 54.808 54.000 0.036 0.000 0.842 316 D CB -0.006 40.813 40.800 0.032 0.000 0.948 316 D HN 0.317 nan 8.370 nan 0.000 0.472 317 I N 0.400 120.982 120.570 0.020 0.000 2.163 317 I HA -0.217 3.956 4.170 0.005 0.000 0.240 317 I C 2.476 178.599 176.117 0.010 0.000 1.081 317 I CA 0.476 61.784 61.300 0.014 0.000 1.353 317 I CB -0.396 37.613 38.000 0.015 0.000 1.054 317 I HN -0.137 nan 8.210 nan 0.000 0.407 318 V N 1.556 121.475 119.914 0.009 0.000 2.277 318 V HA -0.334 3.789 4.120 0.005 0.000 0.253 318 V C 2.554 178.646 176.094 -0.002 0.000 1.067 318 V CA 2.462 64.763 62.300 0.002 0.000 1.047 318 V CB -1.603 30.222 31.823 0.003 0.000 0.649 318 V HN 0.637 nan 8.190 nan 0.000 0.447 319 G N -1.132 107.674 108.800 0.009 0.000 2.394 319 G HA2 -0.082 3.881 3.960 0.005 0.000 0.215 319 G HA3 -0.082 3.881 3.960 0.005 0.000 0.215 319 G C 1.755 176.658 174.900 0.005 0.000 1.165 319 G CA 0.871 45.977 45.100 0.009 0.000 0.784 319 G HN 0.642 nan 8.290 nan 0.000 0.535 320 A N 0.259 123.087 122.820 0.013 0.000 1.940 320 A HA 0.054 4.377 4.320 0.005 0.000 0.219 320 A C 2.574 180.153 177.584 -0.008 0.000 1.176 320 A CA 1.789 53.827 52.037 0.001 0.000 0.631 320 A CB -0.609 18.389 19.000 -0.004 0.000 0.814 320 A HN 0.248 nan 8.150 nan 0.000 0.446 321 V N -0.346 119.563 119.914 -0.008 0.000 2.343 321 V HA -0.234 3.889 4.120 0.005 0.000 0.247 321 V C 3.015 179.095 176.094 -0.023 0.000 1.051 321 V CA 1.926 64.219 62.300 -0.013 0.000 1.036 321 V CB -1.055 30.763 31.823 -0.009 0.000 0.654 321 V HN 0.623 nan 8.190 nan 0.000 0.451 322 A N 0.042 122.842 122.820 -0.034 0.000 1.929 322 A HA -0.105 4.218 4.320 0.005 0.000 0.216 322 A C 2.115 179.659 177.584 -0.067 0.000 1.176 322 A CA 1.360 53.363 52.037 -0.057 0.000 0.628 322 A CB -0.408 18.545 19.000 -0.079 0.000 0.816 322 A HN 0.386 nan 8.150 nan 0.000 0.444 323 I N 0.462 120.999 120.570 -0.055 0.000 2.118 323 I HA -0.234 3.939 4.170 0.005 0.000 0.241 323 I C 2.489 178.607 176.117 0.001 0.000 1.070 323 I CA 2.213 63.499 61.300 -0.024 0.000 1.327 323 I CB -2.104 35.915 38.000 0.031 0.000 1.034 323 I HN 0.235 nan 8.210 nan 0.000 0.405 324 T N 0.606 115.160 114.554 -0.000 0.000 2.803 324 T HA -0.184 4.169 4.350 0.005 0.000 0.269 324 T C 2.109 176.807 174.700 -0.003 0.000 1.052 324 T CA 1.541 63.644 62.100 0.005 0.000 1.136 324 T CB -0.422 68.445 68.868 -0.003 0.000 0.864 324 T HN 0.372 nan 8.240 nan 0.000 0.467 325 C N 0.763 120.053 119.300 -0.016 0.000 2.440 325 C HA 0.029 4.492 4.460 0.005 0.000 0.278 325 C C 2.840 177.817 174.990 -0.021 0.000 1.295 325 C CA 0.104 59.110 59.018 -0.020 0.000 1.738 325 C CB -1.041 26.682 27.740 -0.028 0.000 1.987 325 C HN 0.374 nan 8.230 nan 0.000 0.492 326 V N 0.289 120.186 119.914 -0.029 0.000 2.407 326 V HA -0.210 3.913 4.120 0.005 0.000 0.245 326 V C 2.429 178.518 176.094 -0.009 0.000 1.041 326 V CA 1.589 63.870 62.300 -0.033 0.000 1.040 326 V CB -0.898 30.890 31.823 -0.060 0.000 0.671 326 V HN 0.573 nan 8.190 nan 0.000 0.455 327 Q N 0.356 120.165 119.800 0.015 0.000 2.133 327 Q HA -0.273 4.070 4.340 0.005 0.000 0.208 327 Q C 2.333 178.342 176.000 0.015 0.000 0.991 327 Q CA 2.043 57.866 55.803 0.033 0.000 0.867 327 Q CB -0.480 28.296 28.738 0.064 0.000 0.911 327 Q HN 0.672 nan 8.270 nan 0.000 0.417 328 A N 0.648 123.472 122.820 0.006 0.000 2.178 328 A HA -0.030 4.293 4.320 0.005 0.000 0.218 328 A C 2.138 179.719 177.584 -0.005 0.000 1.157 328 A CA 1.238 53.275 52.037 0.000 0.000 0.689 328 A CB -0.470 18.528 19.000 -0.004 0.000 0.787 328 A HN 0.406 nan 8.150 nan 0.000 0.465 329 A N -0.405 122.409 122.820 -0.009 0.000 2.119 329 A HA 0.293 4.616 4.320 0.005 0.000 0.217 329 A C 2.259 179.837 177.584 -0.009 0.000 1.153 329 A CA 1.387 53.416 52.037 -0.012 0.000 0.692 329 A CB -0.596 18.392 19.000 -0.020 0.000 0.799 329 A HN 0.934 nan 8.150 nan 0.000 0.458 330 A N -0.649 122.168 122.820 -0.005 0.000 2.067 330 A HA 0.047 4.370 4.320 0.005 0.000 0.219 330 A C 1.689 179.272 177.584 -0.003 0.000 1.158 330 A CA 1.532 53.567 52.037 -0.004 0.000 0.661 330 A CB -0.291 18.708 19.000 -0.001 0.000 0.801 330 A HN 0.643 nan 8.150 nan 0.000 0.452 331 Q N 0.019 119.818 119.800 -0.003 0.000 2.455 331 Q HA 0.359 4.702 4.340 0.005 0.000 0.184 331 Q C -0.856 175.142 176.000 -0.003 0.000 1.145 331 Q CA 0.568 56.370 55.803 -0.003 0.000 1.123 331 Q CB 0.292 29.029 28.738 -0.003 0.000 2.291 331 Q HN 0.402 nan 8.270 nan 0.000 0.584 332 D N -1.409 118.989 120.400 -0.003 0.000 10.536 332 D HA 0.093 4.736 4.640 0.005 0.000 0.309 332 D C -1.382 174.917 176.300 -0.002 0.000 3.137 332 D CA 0.435 54.433 54.000 -0.003 0.000 2.811 332 D CB -0.067 40.731 40.800 -0.005 0.000 1.337 332 D HN 0.693 nan 8.370 nan 0.000 0.958 333 K N 0.000 120.399 120.400 -0.001 0.000 2.780 333 K HA 0.000 4.323 4.320 0.005 0.000 0.191 333 K CA 0.000 56.287 56.287 0.000 0.000 0.838 333 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543